#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:37:30 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306330 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/65/1576533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576533
loop_
_publ_author_name
'Coomber, D.'
'Rusli, O.'
'Sharma, H.'
'Lee, H. E.'
'Evans, J. D.'
'Rijs, N. J.'
'Hua, C.'
'Pfeffer, F.'
_publ_section_title
;
 A new class of customisable stable boronic ester assemblies.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6939
_journal_page_last               6948
_journal_paper_doi               10.1039/d5sc08385k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C174 H158 B6 N6 O66, 7.625[CHCl3]'
_chemical_formula_sum            'C181.62 H165.62 B6 Cl22.88 N6 O66'
_chemical_formula_weight         4364.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7s9
_audit_creation_date             2025-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   70.124(14)
_cell_length_b                   18.521(4)
_cell_length_c                   43.849(9)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      1.15
_cell_volume                     49615(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710749
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       93
_diffrn_reflns_limit_h_min       -93
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            395038
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         0.667
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             17954
_exptl_crystal_recrystallization_method
'Slow evaporation of chloroform from chloroform/hexane solution of cage.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2245
_refine_ls_number_reflns         61092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4594
_refine_ls_wR_factor_ref         0.5001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26180
_reflns_number_total             61092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           2_2tz_c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576533--1576537.cif.
;
_cod_original_cell_volume        49617(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1576533
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C135) = Uanis(C134)
3.a Ternary CH refined with riding coordinates:
 C35(H35), C31(H31), C49(H49), C76(H76), C72(H72), C30(H30), C29(H29),
 C32(H32), C75(H75), C15(H15), C163(H163), C34(H34), C10(H10), C11(H11),
 C48(H48), C165(H165), C70(H70), C164(H164), C14(H14), C90(H90), C53(H53),
 C169(H169), C50(H50), C54(H54), C89(H89), C146(H146), C149(H149), C13(H13),
 C108(H108), C95(H95), C150(H150), C51(H51), C170(H170), C73(H73), C145(H145),
 C111(H111), C166(H166), C12(H12), C71(H71), C91(H91), C92(H92), C109(H109),
 C132(H132), C94(H94), C113(H113), C147(H147), C127(H127), C114(H114),
 C129(H129), C144(H144), C110(H110), C128(H128), C133(H133), C130(H130)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C16(H16A,H16B), C148(H14A,H14B), C74(H74A,H74B), C167(H16C,
 H16D), C93(H93A,H93B), C52(H52A,H52B), C112(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C59(H59), C57(H57), C173(H173), C6(H6), C56(H56), C172(H172),
 C5(H5), C67(H67), C174(H174), C66(H66), C175(H175), C8(H8), C125(H125),
 C65(H65), C7(H7), C68(H68), C122(H122), C117(H117), C123(H123), C124(H124),
 C120(H120), C119(H119), C116(H116), C131(H131)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C47(H47A,H47B,H47C), C101(H10A,H10B,H10C), C160(H16E,
 H16F,H16G), C22(H22A,H22B,H22C), C80(H80A,H80B,H80C), C107(H10D,H10E,H10F),
 C26(H26A,H26B,H26C), C82(H82A,H82B,H82C), C41(H41A,H41B,H41C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C45(H45A,H45B,H45C), C154(H15A,H15B,H15C),
 C28(H28A,H28B,H28C), C156(H15D,H15E,H15F), C105(H10G,H10H,H10I), C39(H39A,H39B,
 H39C), C162(H16H,H16I,H16J), C137(H13A,H13B,H13C), C139(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Nylon loop assisted by paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O25 O 0.24205(5) 0.09912(16) 0.65065(11) 0.0758(10) Uani 1 1 d . . . . .
O24 O 0.23778(6) -0.15213(16) 0.67217(12) 0.0798(11) Uani 1 1 d . . . . .
O44 O 0.24714(6) 0.67137(16) 0.65873(12) 0.0829(11) Uani 1 1 d . . . . .
O33 O 0.16850(5) 0.09386(18) 0.58929(10) 0.0754(9) Uani 1 1 d . . . . .
O31 O 0.18216(5) 0.13124(18) 0.65772(11) 0.0778(10) Uani 1 1 d . . . . .
O23 O 0.22453(6) -0.15958(16) 0.61260(12) 0.0806(11) Uani 1 1 d . . . . .
O1 O 0.42815(6) 0.50143(18) 0.91453(11) 0.0799(10) Uani 1 1 d . . . . .
O47 O 0.41077(6) 0.48900(19) 0.58092(11) 0.0783(10) Uani 1 1 d . . . . .
O45 O 0.44619(6) 0.7148(2) 0.62881(12) 0.0862(11) Uani 1 1 d . . . . .
O43 O 0.24363(5) 0.66244(18) 0.60425(12) 0.0797(10) Uani 1 1 d . . . . .
O2 O 0.45899(6) 0.52777(18) 0.91067(11) 0.0800(10) Uani 1 1 d . . . . .
O46 O 0.41205(6) 0.74460(18) 0.58228(12) 0.0785(10) Uani 1 1 d . . . . .
O39 O 0.19869(6) 0.46423(18) 0.54205(13) 0.0840(11) Uani 1 1 d . . . . .
O3 O 0.44687(6) 0.2763(2) 0.87864(12) 0.0854(11) Uani 1 1 d . . . . .
O21 O 0.46417(7) -0.27384(19) 0.82806(13) 0.0911(12) Uani 1 1 d . . . . .
O56 O 0.39246(6) 0.18327(19) 0.55306(13) 0.0931(13) Uani 1 1 d . . . . .
O34 O 0.24778(6) 0.40906(18) 0.64534(13) 0.0880(12) Uani 1 1 d . . . . .
O168 O 0.51201(6) 0.33131(19) 0.96680(11) 0.0816(10) Uani 1 1 d . . . . .
O26 O 0.23746(7) 0.1520(2) 0.72559(12) 0.0886(11) Uani 1 1 d . . . . .
O58 O 0.34457(6) 0.2723(2) 0.49395(13) 0.0960(13) Uani 1 1 d . . . . .
O30 O 0.20204(6) 0.04738(18) 0.69807(12) 0.0838(11) Uani 1 1 d . . . . .
O57 O 0.34994(7) 0.1767(2) 0.52764(12) 0.0862(11) Uani 1 1 d . . . . .
O49 O 0.36725(8) 0.5387(2) 0.49826(14) 0.0980(13) Uani 1 1 d . . . . .
O12 O 0.45074(6) -0.0293(2) 0.84914(14) 0.0991(14) Uani 1 1 d . . . . .
O32 O 0.18192(7) 0.0642(2) 0.55419(14) 0.0888(11) Uani 1 1 d . . . . .
O40 O 0.17797(6) 0.4076(2) 0.55978(14) 0.1013(15) Uani 1 1 d . . . . .
O67 O 0.39301(7) -0.0844(2) 0.53357(17) 0.1076(16) Uani 1 1 d . . . . .
O65 O 0.35421(6) 0.2075(2) 0.44603(14) 0.0928(12) Uani 1 1 d . . . . .
O55 O 0.45865(8) 0.4946(3) 0.53866(15) 0.1036(14) Uani 1 1 d . . . . .
O66 O 0.35785(7) -0.0546(2) 0.49636(15) 0.0949(13) Uani 1 1 d . . . . .
O52 O 0.40072(7) 0.5971(2) 0.48046(12) 0.0919(11) Uani 1 1 d . . . . .
O54 O 0.47560(6) 0.5034(3) 0.59713(13) 0.1007(13) Uani 1 1 d . . . . .
O22 O 0.44296(9) -0.2984(2) 0.85412(17) 0.1118(16) Uani 1 1 d . . . . .
O29 O 0.22412(8) 0.1252(2) 0.56165(16) 0.1034(14) Uani 1 1 d . . . . .
O53 O 0.41500(7) 0.4857(2) 0.48658(12) 0.0930(12) Uani 1 1 d . . . . .
O27 O 0.26309(7) 0.0814(3) 0.72190(14) 0.1107(15) Uani 1 1 d . . . . .
O5 O 0.50317(7) 0.2696(2) 0.89761(14) 0.0967(13) Uani 1 1 d . . . . .
O41 O 0.18063(8) 0.4310(3) 0.63088(18) 0.1224(19) Uani 1 1 d . . . . .
O36 O 0.23272(11) 0.3552(3) 0.5599(2) 0.127(2) Uani 1 1 d . . . . .
O51 O 0.44251(9) 0.4887(3) 0.64530(14) 0.1083(14) Uani 1 1 d . . . . .
O42 O 0.20431(8) 0.4904(2) 0.67816(15) 0.1054(14) Uani 1 1 d . . . . .
O64 O 0.38385(8) 0.1864(2) 0.44221(15) 0.1099(16) Uani 1 1 d . . . . .
N4 N 0.36242(8) 0.5936(3) 0.73272(18) 0.1045(18) Uani 1 1 d . . . . .
O63 O 0.42853(7) 0.2022(2) 0.49673(18) 0.125(2) Uani 1 1 d . . . . .
O50 O 0.46119(8) 0.4035(3) 0.63768(14) 0.1089(15) Uani 1 1 d . . . . .
O37 O 0.26241(8) 0.4578(2) 0.71392(15) 0.1212(17) Uani 1 1 d . . . . .
O28 O 0.24762(7) 0.0477(2) 0.60019(15) 0.1045(15) Uani 1 1 d . . . . .
O38 O 0.23766(9) 0.3881(2) 0.71623(15) 0.1126(15) Uani 1 1 d . . . . .
O48 O 0.36812(9) 0.5122(3) 0.54696(17) 0.1278(19) Uani 1 1 d . . . . .
O9 O 0.50285(7) 0.2320(3) 0.98194(15) 0.1139(15) Uani 1 1 d . . . . .
N6 N 0.39444(7) 0.5992(3) 0.72754(15) 0.0911(15) Uani 1 1 d . . . . .
N5 N 0.36015(8) 0.6356(4) 0.67894(16) 0.1066(18) Uani 1 1 d . . . . .
C19 C 0.18410(9) 0.0737(2) 0.58225(19) 0.0724(14) Uani 1 1 d . . . . .
N1 N 0.34691(8) -0.1877(3) 0.69307(16) 0.0922(15) Uani 1 1 d . . . . .
O4 O 0.47451(10) 0.3368(3) 0.8599(2) 0.140(2) Uani 1 1 d . . . . .
C23 C 0.22440(8) 0.1130(2) 0.61621(16) 0.0724(14) Uani 1 1 d . . . . .
N2 N 0.33236(9) -0.1500(3) 0.63438(18) 0.1037(18) Uani 1 1 d . . . . .
C35 C 0.22117(8) 0.3206(2) 0.61214(17) 0.0718(14) Uani 1 1 d . . . . .
H35 H 0.205504 0.317567 0.593379 0.086 Uiso 1 1 calc R U . . .
C81 C 0.45846(10) 0.5046(3) 0.5656(2) 0.0835(17) Uani 1 1 d . . . . .
C21 C 0.19627(8) 0.0870(3) 0.66909(16) 0.0704(13) Uani 1 1 d . . . . .
C31 C 0.23332(9) 0.2495(2) 0.61557(17) 0.0764(15) Uani 1 1 d . . . . .
H31 H 0.237616 0.241697 0.597181 0.092 Uiso 1 1 calc R U . . .
C49 C 0.22514(8) 0.5306(2) 0.6058(2) 0.090(2) Uani 1 1 d . . . . .
H49 H 0.239545 0.531123 0.606255 0.108 Uiso 1 1 calc R U . . .
C46 C 0.19463(8) 0.4396(2) 0.56590(18) 0.0793(16) Uani 1 1 d . . . . .
C25 C 0.24551(9) 0.1145(3) 0.70769(19) 0.0834(17) Uani 1 1 d . . . . .
C76 C 0.41686(10) 0.6165(2) 0.55433(18) 0.0832(17) Uani 1 1 d . . . . .
H76 H 0.405088 0.622899 0.560695 0.100 Uiso 1 1 calc R U . . .
C78 C 0.41567(9) 0.5435(3) 0.53651(17) 0.0775(15) Uani 1 1 d . . . . .
N3 N 0.37120(11) -0.1653(3) 0.6712(2) 0.121(2) Uani 1 1 d . . . . .
C42 C 0.21487(8) 0.4547(2) 0.60222(19) 0.0852(19) Uani 1 1 d . . . . .
C9 C 0.26550(11) -0.1624(2) 0.6485(2) 0.0889(19) Uani 1 1 d . . . . .
C72 C 0.45534(9) 0.6539(3) 0.58636(18) 0.0783(15) Uani 1 1 d . . . . .
H72 H 0.471206 0.640712 0.599137 0.094 Uiso 1 1 calc R U . . .
C24 C 0.23050(8) 0.1214(2) 0.66925(17) 0.0735(15) Uani 1 1 d . . . . .
C30 C 0.21836(8) 0.1901(2) 0.61736(16) 0.0712(14) Uani 1 1 d . . . . .
H30 H 0.202708 0.199085 0.599586 0.085 Uiso 1 1 calc R U . . .
O35 O 0.25977(8) 0.4268(3) 0.5991(2) 0.166(3) Uani 1 1 d . . . . .
C29 C 0.22182(8) 0.1968(2) 0.65541(17) 0.0759(16) Uani 1 1 d . . . . .
H29 H 0.207817 0.207139 0.655394 0.091 Uiso 1 1 calc R U . . .
C77 C 0.43795(9) 0.5236(3) 0.56835(18) 0.0834(16) Uani 1 1 d . . . . .
C32 C 0.23806(8) 0.2615(3) 0.66989(18) 0.0838(17) Uani 1 1 d . . . . .
H32 H 0.246045 0.265827 0.695979 0.101 Uiso 1 1 calc R U . . .
C69 C 0.41291(10) 0.6982(3) 0.63764(19) 0.0869(16) Uani 1 1 d . . . . .
C75 C 0.43960(8) 0.5968(3) 0.58620(15) 0.0709(13) Uani 1 1 d . . . . .
H75 H 0.439503 0.592772 0.608862 0.085 Uiso 1 1 calc R U . . .
C15 C 0.21968(8) -0.0144(2) 0.66004(16) 0.0698(14) Uani 1 1 d . . . . .
H15 H 0.235724 -0.019346 0.676618 0.084 Uiso 1 1 calc R U . . .
C163 C 0.46848(9) 0.3820(3) 0.92855(17) 0.0809(15) Uani 1 1 d . . . . .
H163 H 0.466116 0.400011 0.905442 0.097 Uiso 1 1 calc R U . . .
C159 C 0.49744(9) 0.2842(3) 0.96474(17) 0.0803(15) Uani 1 1 d . . . . .
C62 C 0.38397(9) 0.5837(3) 0.74502(19) 0.0853(16) Uani 1 1 d . . . . .
C171 C 0.42240(8) 0.5308(3) 0.85296(16) 0.0741(14) Uani 1 1 d . . . . .
C158 C 0.47545(10) 0.3016(3) 0.93529(18) 0.0848(16) Uani 1 1 d . . . . .
C34 C 0.22337(9) 0.3278(2) 0.65023(19) 0.0861(18) Uani 1 1 d . . . . .
H34 H 0.208811 0.325537 0.649170 0.103 Uiso 1 1 calc R U . . .
C33 C 0.25279(8) 0.2518(3) 0.65371(17) 0.0789(16) Uani 1 1 d . . . . .
H33A H 0.261246 0.206220 0.660854 0.095 Uiso 1 1 calc R U . . .
H33B H 0.262683 0.293367 0.658044 0.095 Uiso 1 1 calc R U . . .
C18 C 0.21106(7) 0.0665(2) 0.65412(15) 0.0648(13) Uani 1 1 d . . . . .
C38 C 0.24166(10) 0.3899(3) 0.5871(2) 0.093(2) Uani 1 1 d . . . . .
C10 C 0.21501(8) -0.1465(2) 0.65775(18) 0.0765(16) Uani 1 1 d . . . . .
H10 H 0.209276 -0.188604 0.665079 0.092 Uiso 1 1 calc R U . . .
C176 C 0.39717(9) 0.5623(3) 0.78142(19) 0.0864(17) Uani 1 1 d . . . . .
C11 C 0.20595(9) -0.1482(2) 0.6173(2) 0.0888(19) Uani 1 1 d . . . . .
H11 H 0.195191 -0.188435 0.606434 0.107 Uiso 1 1 calc R U . . .
C87 C 0.37645(11) 0.5167(3) 0.5258(2) 0.093(2) Uani 1 1 d . . . . .
C79 C 0.41071(9) 0.5390(3) 0.49941(16) 0.0763(14) Uani 1 1 d . . . . .
O16 O 0.49641(11) 0.0390(3) 0.8484(2) 0.144(2) Uani 1 1 d . . . . .
C48 C 0.22653(9) 0.5370(2) 0.64244(18) 0.0799(16) Uani 1 1 d . . . . .
H48 H 0.241780 0.540849 0.662526 0.096 Uiso 1 1 calc R U . . .
C165 C 0.48045(10) 0.4363(3) 0.95827(17) 0.0869(16) Uani 1 1 d . . . . .
H165 H 0.496454 0.442080 0.966714 0.104 Uiso 1 1 calc R U . . .
C58 C 0.29222(9) 0.6564(3) 0.63464(18) 0.0833(16) Uani 1 1 d . . . . .
H58 H 0.283881 0.667325 0.610398 0.100 Uiso 1 1 calc R U . . .
C157 C 0.45341(9) 0.2849(3) 0.93530(16) 0.0750(14) Uani 1 1 d . . . . .
C44 C 0.19661(12) 0.4604(3) 0.6456(2) 0.098(2) Uani 1 1 d . . . . .
C17 C 0.20642(8) 0.0642(3) 0.61597(17) 0.0755(15) Uani 1 1 d . . . . .
C70 C 0.44909(10) 0.7258(3) 0.59846(19) 0.0859(18) Uani 1 1 d . . . . .
H70 H 0.460033 0.764767 0.602902 0.103 Uiso 1 1 calc R U . . .
C164 C 0.44688(9) 0.3656(3) 0.92865(15) 0.0725(13) Uani 1 1 d . . . . .
H164 H 0.433177 0.376276 0.906253 0.087 Uiso 1 1 calc R U . . .
C152 C 0.47069(9) 0.2642(3) 0.90078(16) 0.0790(15) Uani 1 1 d . . . . .
C37 C 0.23197(8) 0.3925(2) 0.60981(18) 0.0756(16) Uani 1 1 d . . . . .
C43 C 0.21590(8) 0.4615(2) 0.63845(16) 0.0719(13) Uani 1 1 d . . . . .
C36 C 0.23391(10) 0.4048(3) 0.6609(2) 0.0896(18) Uani 1 1 d . . . . .
C55 C 0.28248(9) 0.6517(3) 0.6555(2) 0.0854(17) Uani 1 1 d . . . . .
C140 C 0.47280(9) -0.0110(3) 0.86518(17) 0.0788(15) Uani 1 1 d . . . . .
C14 C 0.20567(8) -0.0745(2) 0.66364(16) 0.0718(14) Uani 1 1 d . . . . .
H14 H 0.204099 -0.072357 0.685088 0.086 Uiso 1 1 calc R U . . .
C16 C 0.18438(8) -0.0685(2) 0.62857(17) 0.0788(16) Uani 1 1 d . . . . .
H16A H 0.177025 -0.021370 0.625797 0.095 Uiso 1 1 calc R U . . .
H16B H 0.174065 -0.108246 0.625068 0.095 Uiso 1 1 calc R U . . .
C83 C 0.40010(9) 0.4906(3) 0.54236(16) 0.0720(13) Uani 1 1 d . . . . .
C4 C 0.30821(11) -0.1657(3) 0.6575(2) 0.102(2) Uani 1 1 d . . . . .
C90 C 0.40192(8) 0.4130(3) 0.53287(18) 0.0826(16) Uani 1 1 d . . . . .
H90 H 0.400812 0.409314 0.509298 0.099 Uiso 1 1 calc R U . . .
C53 C 0.22411(9) 0.6698(3) 0.6356(2) 0.0863(19) Uani 1 1 d . . . . .
H53 H 0.217218 0.715353 0.637862 0.104 Uiso 1 1 calc R U . . .
C27 C 0.23141(11) 0.0968(3) 0.5887(2) 0.0883(19) Uani 1 1 d . . . . .
C169 C 0.46691(10) 0.5056(3) 0.94611(18) 0.0830(16) Uani 1 1 d . . . . .
H169 H 0.475209 0.546087 0.962308 0.100 Uiso 1 1 calc R U . . .
C50 C 0.20892(8) 0.5919(2) 0.58350(17) 0.0746(15) Uani 1 1 d . . . . .
H50 H 0.201371 0.586632 0.557465 0.089 Uiso 1 1 calc R U . . .
C54 C 0.22204(8) 0.6650(2) 0.59961(19) 0.0837(18) Uani 1 1 d . . . . .
H54 H 0.213794 0.707410 0.584902 0.100 Uiso 1 1 calc R U . . .
C100 C 0.35689(9) 0.2180(3) 0.51478(17) 0.0774(15) Uani 1 1 d . . . . .
C89 C 0.42515(9) 0.3917(2) 0.56285(17) 0.0806(16) Uani 1 1 d . . . . .
H89 H 0.435418 0.383773 0.553467 0.097 Uiso 1 1 calc R U . . .
C146 C 0.46885(9) 0.1313(3) 0.8732(2) 0.0904(18) Uani 1 1 d . . . . .
H146 H 0.477086 0.146936 0.861110 0.109 Uiso 1 1 calc R U . . .
C149 C 0.45116(10) 0.1646(3) 0.90789(18) 0.0835(16) Uani 1 1 d . . . . .
H149 H 0.454830 0.146947 0.931714 0.100 Uiso 1 1 calc R U . . .
C13 C 0.21337(9) -0.0170(2) 0.62024(17) 0.0782(16) Uani 1 1 d . . . . .
H13 H 0.225952 -0.027198 0.616187 0.094 Uiso 1 1 calc R U . . .
C59 C 0.31490(9) 0.6445(4) 0.6508(2) 0.097(2) Uani 1 1 d . . . . .
H59 H 0.321827 0.649249 0.636910 0.117 Uiso 1 1 calc R U . . .
C98 C 0.37949(8) 0.2148(3) 0.51962(19) 0.0845(17) Uani 1 1 d . . . . .
C108 C 0.37709(8) 0.0818(3) 0.4981(2) 0.0890(19) Uani 1 1 d . . . . .
H108 H 0.367116 0.076025 0.508217 0.107 Uiso 1 1 calc R U . . .
O61 O 0.44289(8) 0.1031(3) 0.5297(3) 0.196(4) Uani 1 1 d . . . . .
C148 C 0.44433(9) 0.1288(3) 0.85057(18) 0.0877(17) Uani 1 1 d . . . . .
H14A H 0.439505 0.093089 0.831383 0.105 Uiso 1 1 calc R U . . .
H14B H 0.437937 0.176718 0.841003 0.105 Uiso 1 1 calc R U . . .
C61 C 0.35143(9) 0.6192(3) 0.70045(18) 0.0806(15) Uani 1 1 d . . . . .
C95 C 0.39139(8) 0.2867(3) 0.51943(17) 0.0765(15) Uani 1 1 d . . . . .
H95 H 0.390074 0.298018 0.496176 0.092 Uiso 1 1 calc R U . . .
C84 C 0.43187(9) 0.4610(3) 0.58692(16) 0.0795(15) Uani 1 1 d . . . . .
C106 C 0.37516(10) 0.1872(3) 0.4583(2) 0.097(2) Uani 1 1 d . . . . .
C150 C 0.47268(9) 0.1797(3) 0.90595(17) 0.0786(15) Uani 1 1 d . . . . .
H150 H 0.486172 0.165343 0.927936 0.094 Uiso 1 1 calc R U . . .
C57 C 0.31777(10) 0.6194(3) 0.7046(2) 0.0944(18) Uani 1 1 d . . . . .
H57 H 0.326446 0.605140 0.728329 0.113 Uiso 1 1 calc R U . . .
C151 C 0.44024(10) 0.2414(3) 0.90085(17) 0.0795(15) Uani 1 1 d . . . . .
C51 C 0.21171(10) 0.6042(3) 0.6378(2) 0.102(2) Uani 1 1 d . . . . .
H51 H 0.206944 0.608194 0.655844 0.122 Uiso 1 1 calc R U . . .
C170 C 0.44599(9) 0.4878(3) 0.94934(18) 0.0862(17) Uani 1 1 d . . . . .
H170 H 0.445059 0.519351 0.967060 0.103 Uiso 1 1 calc R U . . .
C74 C 0.44578(11) 0.6733(3) 0.54729(18) 0.0849(16) Uani 1 1 d . . . . .
H74A H 0.446753 0.632920 0.533337 0.102 Uiso 1 1 calc R U . . .
H74B H 0.452447 0.717383 0.543724 0.102 Uiso 1 1 calc R U . . .
C73 C 0.42201(9) 0.6862(3) 0.54029(17) 0.0762(14) Uani 1 1 d . . . . .
H73 H 0.411106 0.699068 0.515615 0.091 Uiso 1 1 calc R U . . .
C60 C 0.32687(8) 0.6276(3) 0.68335(17) 0.0798(15) Uani 1 1 d . . . . .
C102 C 0.38348(8) 0.1605(3) 0.49571(18) 0.0787(15) Uani 1 1 d . . . . .
C173 C 0.41895(9) 0.5509(3) 0.79546(18) 0.0848(16) Uani 1 1 d . . . . .
H173 H 0.425519 0.551386 0.780984 0.102 Uiso 1 1 calc R U . . .
C143 C 0.48039(12) 0.0069(4) 0.8401(3) 0.099(2) Uani 1 1 d . . . . .
C145 C 0.47462(11) 0.0556(3) 0.88982(18) 0.0857(16) Uani 1 1 d . . . . .
H145 H 0.488935 0.055484 0.912116 0.103 Uiso 1 1 calc R U . . .
C6 C 0.28491(9) -0.1706(3) 0.6836(2) 0.0905(19) Uani 1 1 d . . . . .
H6 H 0.282909 -0.173456 0.703509 0.109 Uiso 1 1 calc R U . . .
C3 C 0.33028(11) -0.1674(3) 0.6625(3) 0.104(2) Uani 1 1 d . . . . .
C111 C 0.37173(11) 0.0338(3) 0.4668(2) 0.097(2) Uani 1 1 d . . . . .
H111 H 0.359200 0.051770 0.444394 0.117 Uiso 1 1 calc R U . . .
C166 C 0.45014(9) 0.4107(3) 0.96111(17) 0.0826(16) Uani 1 1 d . . . . .
H166 H 0.441659 0.392991 0.972475 0.099 Uiso 1 1 calc R U . . .
C167 C 0.47471(10) 0.4113(3) 0.98457(19) 0.0901(18) Uani 1 1 d . . . . .
H16C H 0.479416 0.445704 1.004262 0.108 Uiso 1 1 calc R U . . .
H16D H 0.480638 0.362699 0.993644 0.108 Uiso 1 1 calc R U . . .
B1 B 0.24266(10) -0.1567(3) 0.64496(19) 0.0705(15) Uani 1 1 d . . . . .
C12 C 0.19463(8) -0.0756(2) 0.60445(16) 0.0708(13) Uani 1 1 d . . . . .
H12 H 0.184233 -0.071899 0.578744 0.085 Uiso 1 1 calc R U . . .
C71 C 0.42636(9) 0.7460(3) 0.56790(17) 0.0782(15) Uani 1 1 d . . . . .
H71 H 0.426605 0.794948 0.558447 0.094 Uiso 1 1 calc R U . . .
C63 C 0.38181(10) 0.6253(4) 0.69551(18) 0.0900(17) Uani 1 1 d . . . . .
C56 C 0.29539(10) 0.6327(3) 0.6904(2) 0.0947(19) Uani 1 1 d . . . . .
H56 H 0.288881 0.628544 0.704843 0.114 Uiso 1 1 calc R U . . .
C172 C 0.43202(9) 0.5381(3) 0.83236(18) 0.0835(16) Uani 1 1 d . . . . .
H172 H 0.447479 0.534685 0.842643 0.100 Uiso 1 1 calc R U . . .
C1 C 0.35376(12) -0.1453(4) 0.6409(3) 0.132(3) Uani 1 1 d . . . . .
O6 O 0.40677(9) 0.2985(4) 0.8625(2) 0.170(3) Uani 1 1 d . . . . .
C115 C 0.36634(12) -0.0931(3) 0.5575(3) 0.104(2) Uani 1 1 d . . . . .
C91 C 0.38749(8) 0.3548(3) 0.53794(18) 0.0828(17) Uani 1 1 d . . . . .
H91 H 0.371825 0.368604 0.528835 0.099 Uiso 1 1 calc R U . . .
C5 C 0.30509(10) -0.1742(3) 0.6882(2) 0.097(2) Uani 1 1 d . . . . .
H5 H 0.317260 -0.182022 0.710810 0.117 Uiso 1 1 calc R U . . .
C153 C 0.48251(10) 0.2916(3) 0.8826(2) 0.0914(18) Uani 1 1 d . . . . .
C93 C 0.39986(10) 0.3368(3) 0.5758(2) 0.0959(19) Uani 1 1 d . . . . .
H93A H 0.393860 0.294119 0.581814 0.115 Uiso 1 1 calc R U . . .
H93B H 0.400930 0.378177 0.590916 0.115 Uiso 1 1 calc R U . . .
C67 C 0.38045(10) 0.6770(4) 0.64061(18) 0.0917(17) Uani 1 1 d . . . . .
H67 H 0.365055 0.682223 0.630533 0.110 Uiso 1 1 calc R U . . .
C85 C 0.44672(11) 0.4475(3) 0.62584(19) 0.0881(17) Uani 1 1 d . . . . .
C103 C 0.40818(8) 0.1400(3) 0.52092(19) 0.0857(18) Uani 1 1 d . . . . .
C20 C 0.14690(9) 0.0991(3) 0.55870(17) 0.0877(17) Uani 1 1 d . . . . .
H20A H 0.147257 0.133929 0.542165 0.132 Uiso 1 1 calc R U . . .
H20B H 0.136359 0.115193 0.565841 0.132 Uiso 1 1 calc R U . . .
H20C H 0.142496 0.051682 0.547437 0.132 Uiso 1 1 calc R U . . .
C174 C 0.39895(10) 0.5350(3) 0.83806(18) 0.0896(17) Uani 1 1 d . . . . .
H174 H 0.392012 0.527590 0.851749 0.107 Uiso 1 1 calc R U . . .
C66 C 0.42522(9) 0.6665(4) 0.6715(2) 0.099(2) Uani 1 1 d . . . . .
H66 H 0.440524 0.659590 0.680975 0.118 Uiso 1 1 calc R U . . .
C52 C 0.19355(8) 0.6002(3) 0.60136(19) 0.0843(18) Uani 1 1 d . . . . .
H52A H 0.184616 0.644803 0.593949 0.101 Uiso 1 1 calc R U . . .
H52B H 0.184039 0.557656 0.597217 0.101 Uiso 1 1 calc R U . . .
C92 C 0.42094(9) 0.3213(3) 0.57662(18) 0.0816(16) Uani 1 1 d . . . . .
H92 H 0.433057 0.307041 0.600238 0.098 Uiso 1 1 calc R U . . .
O15 O 0.46870(12) -0.0250(5) 0.8093(2) 0.169(3) Uani 1 1 d . . . . .
C161 C 0.45191(15) 0.2511(3) 0.9652(3) 0.100(2) Uani 1 1 d . . . . .
C40 C 0.24672(12) 0.4193(3) 0.6991(2) 0.108(2) Uani 1 1 d . . . . .
C175 C 0.38722(11) 0.5504(4) 0.8028(2) 0.104(2) Uani 1 1 d . . . . .
H175 H 0.371728 0.553222 0.792134 0.125 Uiso 1 1 calc R U . . .
C8 C 0.26886(11) -0.1549(4) 0.6220(2) 0.102(2) Uani 1 1 d . . . . .
H8 H 0.256579 -0.149535 0.599232 0.122 Uiso 1 1 calc R U . . .
C109 C 0.40106(9) 0.0622(3) 0.5230(2) 0.0926(19) Uani 1 1 d . . . . .
H109 H 0.404054 0.048006 0.546947 0.111 Uiso 1 1 calc R U . . .
C125 C 0.42459(11) -0.2330(3) 0.7615(2) 0.103(2) Uani 1 1 d . . . . .
H125 H 0.438490 -0.232177 0.762719 0.123 Uiso 1 1 calc R U . . .
C65 C 0.41585(9) 0.6463(4) 0.69012(19) 0.100(2) Uani 1 1 d . . . . .
H65 H 0.424848 0.631659 0.713729 0.120 Uiso 1 1 calc R U . . .
C132 C 0.47620(10) -0.1526(3) 0.87011(19) 0.0851(16) Uani 1 1 d . . . . .
H132 H 0.468482 -0.149058 0.843997 0.102 Uiso 1 1 calc R U . . .
C121 C 0.38659(10) -0.2087(4) 0.7299(2) 0.103(2) Uani 1 1 d . . . . .
C7 C 0.28991(10) -0.1545(3) 0.6256(2) 0.0930(19) Uani 1 1 d . . . . .
H7 H 0.291523 -0.146237 0.605618 0.112 Uiso 1 1 calc R U . . .
C94 C 0.41576(8) 0.2656(3) 0.54882(19) 0.0871(18) Uani 1 1 d . . . . .
H94 H 0.426099 0.269636 0.539334 0.104 Uiso 1 1 calc R U . . .
C126 C 0.42258(11) -0.2573(3) 0.7905(3) 0.105(2) Uani 1 1 d . . . . .
C2 C 0.36670(12) -0.1863(4) 0.6958(2) 0.107(2) Uani 1 1 d . . . . .
C113 C 0.36915(11) -0.0439(3) 0.4753(2) 0.104(2) Uani 1 1 d . . . . .
H113 H 0.362876 -0.075315 0.453984 0.125 Uiso 1 1 calc R U . . .
C147 C 0.43972(11) 0.1038(3) 0.8800(2) 0.0935(19) Uani 1 1 d . . . . .
H147 H 0.424058 0.093945 0.872878 0.112 Uiso 1 1 calc R U . . .
C47 C 0.18322(10) 0.4457(4) 0.5045(2) 0.100(2) Uani 1 1 d . . . . .
H47A H 0.189009 0.464286 0.489760 0.150 Uiso 1 1 calc R U . . .
H47B H 0.168909 0.467645 0.497341 0.150 Uiso 1 1 calc R U . . .
H47C H 0.181622 0.393172 0.501955 0.150 Uiso 1 1 calc R U . . .
C68 C 0.39024(9) 0.6980(3) 0.62218(19) 0.0884(17) Uani 1 1 d . . . . .
H68 H 0.381582 0.712815 0.598502 0.106 Uiso 1 1 calc R U . . .
C155 C 0.41544(11) 0.2414(4) 0.8818(2) 0.102(2) Uani 1 1 d . . . . .
C64 C 0.39303(10) 0.6461(4) 0.6759(2) 0.100(2) Uani 1 1 d . . . . .
O13 O 0.41394(12) -0.0909(3) 0.8419(3) 0.209(5) Uani 1 1 d . . . . .
O59 O 0.42727(13) 0.1210(4) 0.6073(2) 0.188(4) Uani 1 1 d . . . . .
O10 O 0.46592(14) 0.2386(6) 0.9932(2) 0.199(4) Uani 1 1 d . . . . .
C97 C 0.41324(9) 0.1861(3) 0.5568(2) 0.106(2) Uani 1 1 d . . . . .
C127 C 0.47849(12) -0.2814(3) 0.8634(2) 0.103(2) Uani 1 1 d . . . . .
H127 H 0.488160 -0.323872 0.866876 0.124 Uiso 1 1 calc R U . . .
C118 C 0.35751(11) -0.1287(4) 0.6103(2) 0.104(2) Uani 1 1 d . . . . .
C122 C 0.40602(11) -0.2103(4) 0.7314(2) 0.105(2) Uani 1 1 d . . . . .
H122 H 0.407182 -0.195792 0.711578 0.126 Uiso 1 1 calc R U . . .
C101 C 0.32230(11) 0.2786(3) 0.4888(2) 0.103(2) Uani 1 1 d . . . . .
H10A H 0.313654 0.236557 0.475767 0.154 Uiso 1 1 calc R U . . .
H10B H 0.315440 0.322681 0.475590 0.154 Uiso 1 1 calc R U . . .
H10C H 0.322953 0.280737 0.511630 0.154 Uiso 1 1 calc R U . . .
C134 C 0.48389(17) -0.0761(3) 0.8893(3) 0.127(2) Uani 1 1 d . . . . .
C114 C 0.39310(10) -0.0679(3) 0.5033(3) 0.105(2) Uani 1 1 d . . . . .
H114 H 0.397889 -0.110467 0.494740 0.126 Uiso 1 1 calc R U . . .
O60 O 0.45024(9) 0.1668(4) 0.5908(4) 0.285(8) Uani 1 1 d . . . . .
C129 C 0.49336(12) -0.2153(3) 0.8849(3) 0.113(3) Uani 1 1 d . . . . .
H129 H 0.506524 -0.207733 0.882018 0.135 Uiso 1 1 calc R U . . .
C104 C 0.42753(11) 0.1532(3) 0.5152(3) 0.125(3) Uani 1 1 d . . . . .
C117 C 0.37775(15) -0.1189(4) 0.6178(3) 0.134(3) Uani 1 1 d . . . . .
H117 H 0.389155 -0.122867 0.641363 0.161 Uiso 1 1 calc R U . . .
C123 C 0.38363(11) -0.2329(4) 0.7584(3) 0.121(3) Uani 1 1 d . . . . .
H123 H 0.369720 -0.232376 0.757170 0.145 Uiso 1 1 calc R U . . .
C112 C 0.39305(11) 0.0246(3) 0.4655(2) 0.106(2) Uani 1 1 d . . . . .
H11A H 0.398084 0.069972 0.459781 0.127 Uiso 1 1 calc R U . . .
H11B H 0.392204 -0.014520 0.449434 0.127 Uiso 1 1 calc R U . . .
C124 C 0.40210(10) -0.2567(3) 0.7876(2) 0.101(2) Uani 1 1 d . . . . .
H124 H 0.400689 -0.273745 0.806821 0.121 Uiso 1 1 calc R U . . .
C120 C 0.34479(13) -0.1011(4) 0.5492(3) 0.127(3) Uani 1 1 d . . . . .
H120 H 0.333230 -0.095863 0.525790 0.152 Uiso 1 1 calc R U . . .
C119 C 0.34025(12) -0.1185(4) 0.5790(3) 0.122(3) Uani 1 1 d . . . . .
H119 H 0.325746 -0.121933 0.575250 0.147 Uiso 1 1 calc R U . . .
C160 C 0.53505(9) 0.3208(3) 0.99399(19) 0.0949(19) Uani 1 1 d . . . . .
H16E H 0.544649 0.332527 0.984314 0.142 Uiso 1 1 calc R U . . .
H16F H 0.537327 0.270440 1.001808 0.142 Uiso 1 1 calc R U . . .
H16G H 0.538479 0.352589 1.013913 0.142 Uiso 1 1 calc R U . . .
B5 B 0.25692(10) 0.6627(3) 0.6374(2) 0.0705(16) Uani 1 1 d . . . . .
O7 O 0.40517(10) 0.1954(4) 0.8854(3) 0.180(3) Uani 1 1 d . . . . .
B6 B 0.43649(10) 0.5192(3) 0.89311(19) 0.0728(16) Uani 1 1 d . . . . .
C144 C 0.45565(14) 0.0399(3) 0.8963(2) 0.109(2) Uani 1 1 d . . . . .
H144 H 0.461063 0.038008 0.922078 0.131 Uiso 1 1 calc R U . . .
O11 O 0.43148(11) 0.2400(4) 0.9566(2) 0.166(3) Uani 1 1 d . . . . .
C22 C 0.19213(13) 0.0651(4) 0.7195(2) 0.109(2) Uani 1 1 d . . . . .
H22A H 0.176183 0.067064 0.704664 0.164 Uiso 1 1 calc R U . . .
H22B H 0.197536 0.112100 0.730642 0.164 Uiso 1 1 calc R U . . .
H22C H 0.195978 0.027990 0.737491 0.164 Uiso 1 1 calc R U . . .
C110 C 0.40664(10) 0.0036(3) 0.5043(2) 0.099(2) Uani 1 1 d . . . . .
H110 H 0.422617 -0.003958 0.512993 0.119 Uiso 1 1 calc R U . . .
C80 C 0.39160(13) 0.5909(4) 0.4428(2) 0.117(2) Uani 1 1 d . . . . .
H80A H 0.378189 0.619775 0.430910 0.176 Uiso 1 1 calc R U . . .
H80B H 0.388197 0.540231 0.435813 0.176 Uiso 1 1 calc R U . . .
H80C H 0.402268 0.608637 0.436240 0.176 Uiso 1 1 calc R U . . .
C116 C 0.38277(13) -0.1028(4) 0.5918(3) 0.120(3) Uani 1 1 d . . . . .
H116 H 0.397652 -0.098359 0.597453 0.143 Uiso 1 1 calc R U . . .
B4 B 0.42365(11) 0.7221(4) 0.6169(2) 0.0806(18) Uani 1 1 d . . . . .
B2 B 0.44337(14) -0.2790(4) 0.8241(3) 0.095(2) Uani 1 1 d . . . . .
C107 C 0.34185(10) 0.2271(4) 0.4084(2) 0.111(2) Uani 1 1 d . . . . .
H10D H 0.344982 0.191898 0.394743 0.167 Uiso 1 1 calc R U . . .
H10E H 0.346273 0.275320 0.405094 0.167 Uiso 1 1 calc R U . . .
H10F H 0.326134 0.226907 0.400531 0.167 Uiso 1 1 calc R U . . .
C26 C 0.24899(14) 0.1463(4) 0.7615(2) 0.119(3) Uani 1 1 d . . . . .
H26A H 0.246036 0.099333 0.768587 0.178 Uiso 1 1 calc R U . . .
H26B H 0.244463 0.184910 0.771896 0.178 Uiso 1 1 calc R U . . .
H26C H 0.264689 0.150733 0.769624 0.178 Uiso 1 1 calc R U . . .
C99 C 0.43107(16) 0.1584(4) 0.5886(3) 0.138(4) Uani 1 1 d . . . . .
C128 C 0.46469(15) -0.2971(3) 0.8824(2) 0.109(2) Uani 1 1 d . . . . .
H128 H 0.468958 -0.343497 0.895825 0.131 Uiso 1 1 calc R U . . .
C82 C 0.49665(9) 0.4893(4) 0.5976(2) 0.113(2) Uani 1 1 d . . . . .
H82A H 0.497947 0.521800 0.581056 0.169 Uiso 1 1 calc R U . . .
H82B H 0.496987 0.439111 0.590806 0.169 Uiso 1 1 calc R U . . .
H82C H 0.508879 0.497755 0.621210 0.169 Uiso 1 1 calc R U . . .
B3 B 0.37253(14) -0.0770(4) 0.5290(3) 0.103(3) Uani 1 1 d . . . . .
C141 C 0.44872(14) -0.0348(3) 0.8808(2) 0.114(3) Uani 1 1 d . . . . .
C133 C 0.46133(14) -0.1652(3) 0.8843(2) 0.101(2) Uani 1 1 d . . . . .
H133 H 0.445564 -0.168803 0.865968 0.121 Uiso 1 1 calc R U . . .
C130 C 0.4705(2) -0.2342(4) 0.9051(3) 0.154(5) Uani 1 1 d . . . . .
H130 H 0.467614 -0.239843 0.925098 0.185 Uiso 1 1 calc R U . . .
C41 C 0.2446(2) 0.4021(4) 0.7519(2) 0.161(4) Uani 1 1 d . . . . .
H41A H 0.244069 0.454209 0.755420 0.241 Uiso 1 1 calc R U . . .
H41B H 0.259632 0.384766 0.766435 0.241 Uiso 1 1 calc R U . . .
H41C H 0.234915 0.377117 0.758676 0.241 Uiso 1 1 calc R U . . .
C131 C 0.4979(2) -0.2291(4) 0.9175(3) 0.141(4) Uani 1 1 d . . . . .
H131 H 0.511053 -0.234113 0.939186 0.169 Uiso 1 1 calc R U . . .
C142 C 0.4248(3) -0.0548(5) 0.8668(6) 0.225(9) Uani 1 1 d . . . . .
C135 C 0.46759(17) -0.0919(3) 0.9038(3) 0.127(2) Uani 1 1 d . . . . .
C86 C 0.4555(2) 0.4775(7) 0.6823(4) 0.179(5) Uani 1 1 d . . . . .
H86A H 0.470783 0.490476 0.689848 0.269 Uiso 1 1 calc R U . . .
H86B H 0.454784 0.426630 0.687674 0.269 Uiso 1 1 calc R U . . .
H86C H 0.450005 0.507796 0.694523 0.269 Uiso 1 1 calc R U . . .
C88 C 0.34657(16) 0.5356(8) 0.5328(4) 0.190(6) Uani 1 1 d . . . . .
H88A H 0.344173 0.576971 0.517375 0.286 Uiso 1 1 calc R U . . .
H88B H 0.343723 0.549866 0.551670 0.286 Uiso 1 1 calc R U . . .
H88C H 0.336636 0.496290 0.519229 0.286 Uiso 1 1 calc R U . . .
C45 C 0.1892(2) 0.4935(4) 0.6902(3) 0.161(4) Uani 1 1 d . . . . .
H45A H 0.175935 0.518232 0.672856 0.241 Uiso 1 1 calc R U . . .
H45B H 0.195614 0.520153 0.712377 0.241 Uiso 1 1 calc R U . . .
H45C H 0.185524 0.444447 0.693881 0.241 Uiso 1 1 calc R U . . .
O14 O 0.4260(2) -0.0575(8) 0.9023(4) 0.270(5) Uiso 1 1 d . . . . .
C154 C 0.5153(2) 0.2951(5) 0.8825(5) 0.201(7) Uani 1 1 d . . . . .
H15A H 0.505836 0.297859 0.857045 0.302 Uiso 1 1 calc R U . . .
H15B H 0.527460 0.262115 0.888031 0.302 Uiso 1 1 calc R U . . .
H15C H 0.520977 0.343204 0.891737 0.302 Uiso 1 1 calc R U . . .
C28 C 0.2560(2) 0.0315(6) 0.5752(3) 0.173(5) Uani 1 1 d . . . . .
H28A H 0.255365 0.075418 0.562200 0.260 Uiso 1 1 calc R U . . .
H28B H 0.246981 -0.006109 0.558733 0.260 Uiso 1 1 calc R U . . .
H28C H 0.271225 0.014822 0.588383 0.260 Uiso 1 1 calc R U . . .
C156 C 0.38348(14) 0.3157(8) 0.8389(4) 0.195(6) Uani 1 1 d . . . . .
H15D H 0.381790 0.337616 0.817394 0.293 Uiso 1 1 calc R U . . .
H15E H 0.378394 0.349535 0.850565 0.293 Uiso 1 1 calc R U . . .
H15F H 0.374799 0.271236 0.833144 0.293 Uiso 1 1 calc R U . . .
C105 C 0.46314(15) 0.1188(5) 0.5330(6) 0.281(11) Uani 1 1 d . . . . .
H10G H 0.462182 0.163875 0.520579 0.421 Uiso 1 1 calc R U . . .
H10H H 0.467581 0.079450 0.522876 0.421 Uiso 1 1 calc R U . . .
H10I H 0.473981 0.124266 0.557802 0.421 Uiso 1 1 calc R U . . .
C39 C 0.2680(3) 0.4358(9) 0.5725(6) 0.281(10) Uani 1 1 d . . . . .
H39A H 0.262322 0.481115 0.559652 0.421 Uiso 1 1 calc R U . . .
H39B H 0.262783 0.395232 0.556057 0.421 Uiso 1 1 calc R U . . .
H39C H 0.284003 0.436776 0.584958 0.421 Uiso 1 1 calc R U . . .
C162 C 0.4273(4) 0.1941(9) 0.9775(6) 0.303(12) Uani 1 1 d . . . . .
H16H H 0.412113 0.177156 0.964504 0.455 Uiso 1 1 calc R U . . .
H16I H 0.429568 0.219931 0.998554 0.455 Uiso 1 1 calc R U . . .
H16J H 0.437225 0.152590 0.984338 0.455 Uiso 1 1 calc R U . . .
C136 C 0.51225(18) -0.0786(5) 0.9107(2) 0.164(5) Uani 1 1 d . . . . .
O19 O 0.5205(2) -0.0419(7) 0.9373(3) 0.238(4) Uiso 1 1 d . . . . .
C138 C 0.4767(3) -0.0878(9) 0.9516(4) 0.178(5) Uiso 1 1 d . . . . .
O18 O 0.49648(17) -0.0553(5) 0.9644(3) 0.195(3) Uiso 1 1 d . . . . .
O17 O 0.4644(3) -0.1017(8) 0.9449(4) 0.249(6) Uiso 1 1 d . . . . .
O20 O 0.51882(12) -0.0821(4) 0.8914(2) 0.146(2) Uiso 1 1 d . . . . .
C137 C 0.5418(3) -0.0687(9) 0.9146(4) 0.215(6) Uiso 1 1 d . . . . .
H13A H 0.547904 -0.042464 0.901850 0.323 Uiso 1 1 calc R U . . .
H13B H 0.549534 -0.114723 0.923012 0.323 Uiso 1 1 calc R U . . .
H13C H 0.543658 -0.039654 0.934512 0.323 Uiso 1 1 calc R U . . .
C139 C 0.5046(3) -0.0785(9) 1.0036(5) 0.220(6) Uiso 1 1 d . . . . .
H13D H 0.496573 -0.121679 1.003912 0.329 Uiso 1 1 calc R U . . .
H13E H 0.501824 -0.039105 1.015910 0.329 Uiso 1 1 calc R U . . .
H13F H 0.520267 -0.089019 1.015317 0.329 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-h0j4z 2025
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O25 C24 96.3(4) . . ?
B1 O24 C10 108.8(5) . . ?
B5 O44 C53 106.1(5) . . ?
C19 O33 C20 114.1(5) . . ?
B1 O23 C11 107.1(5) . . ?
B6 O1 C170 109.1(4) . . ?
C84 O47 C83 96.4(4) . . ?
B4 O45 C70 106.4(5) . . ?
B5 O43 C54 106.8(5) . . ?
B6 O2 C169 107.5(5) . . ?
B4 O46 C71 109.1(5) . . ?
C46 O39 C47 118.6(4) . . ?
C151 O3 C152 97.2(4) . . ?
C127 O21 B2 106.0(6) . . ?
C97 O56 C98 102.1(5) . . ?
C37 O34 C36 99.2(4) . . ?
C159 O168 C160 118.3(5) . . ?
C25 O26 C26 116.3(6) . . ?
C100 O58 C101 116.3(5) . . ?
C21 O30 C22 118.0(4) . . ?
C140 O12 C141 98.0(5) . . ?
B3 O67 C114 110.2(7) . . ?
C106 O65 C107 116.1(5) . . ?
B3 O66 C113 109.6(5) . . ?
C79 O52 C80 116.7(5) . . ?
C81 O54 C82 114.0(5) . . ?
B2 O22 C128 108.3(6) . . ?
C153 O5 C154 115.5(8) . . ?
C85 O51 C86 116.0(6) . . ?
C44 O42 C45 115.2(7) . . ?
C61 N4 C62 115.3(6) . . ?
C27 O28 C28 115.0(6) . . ?
C40 O38 C41 123.0(6) . . ?
C87 O48 C88 115.1(7) . . ?
C62 N6 C63 114.7(5) . . ?
C63 N5 C61 111.2(6) . . ?
O33 C19 C17 111.9(6) . . ?
O32 C19 O33 125.9(6) . . ?
O32 C19 C17 122.2(5) . . ?
C3 N1 C2 116.5(6) . . ?
O25 C23 C30 104.4(4) . . ?
O25 C23 C17 100.5(4) . . ?
O25 C23 C27 110.4(4) . . ?
C30 C23 C17 108.3(4) . . ?
C30 C23 C27 114.6(5) . . ?
C27 C23 C17 117.0(5) . . ?
C3 N2 C1 114.8(7) . . ?
C31 C35 H35 111.5 . . ?
C31 C35 C34 101.8(4) . . ?
C31 C35 C37 118.4(4) . . ?
C34 C35 H35 111.5 . . ?
C37 C35 H35 111.5 . . ?
C37 C35 C34 101.2(4) . . ?
O55 C81 O54 125.9(5) . . ?
O55 C81 C77 124.9(7) . . ?
O54 C81 C77 109.2(6) . . ?
O31 C21 O30 125.0(5) . . ?
O31 C21 C18 126.4(5) . . ?
O30 C21 C18 108.6(4) . . ?
C35 C31 H31 114.7 . . ?
C35 C31 C30 104.9(4) . . ?
C35 C31 C33 103.5(5) . . ?
C30 C31 H31 114.7 . . ?
C30 C31 C33 102.9(4) . . ?
C33 C31 H31 114.7 . . ?
C42 C49 H49 115.1 . . ?
C42 C49 C48 87.9(5) . . ?
C42 C49 C50 115.8(4) . . ?
C48 C49 H49 115.1 . . ?
C50 C49 H49 115.1 . . ?
C50 C49 C48 104.2(5) . . ?
O39 C46 C42 108.2(4) . . ?
O40 C46 O39 124.2(6) . . ?
O40 C46 C42 127.5(6) . . ?
O26 C25 C24 110.2(5) . . ?
O27 C25 O26 123.7(6) . . ?
O27 C25 C24 126.0(6) . . ?
C78 C76 H76 113.5 . . ?
C78 C76 C75 91.5(4) . . ?
C78 C76 C73 119.6(5) . . ?
C75 C76 H76 113.5 . . ?
C73 C76 H76 113.5 . . ?
C73 C76 C75 102.5(4) . . ?
C76 C78 C77 88.4(5) . . ?
C76 C78 C83 109.4(4) . . ?
C77 C78 C83 100.2(5) . . ?
C79 C78 C76 121.9(5) . . ?
C79 C78 C77 124.3(4) . . ?
C79 C78 C83 109.4(5) . . ?
C2 N3 C1 115.1(6) . . ?
C49 C42 C37 111.9(4) . . ?
C49 C42 C43 92.2(5) . . ?
C46 C42 C49 114.3(5) . . ?
C46 C42 C37 107.6(5) . . ?
C46 C42 C43 128.4(4) . . ?
C43 C42 C37 101.2(5) . . ?
C6 C9 B1 119.7(6) . . ?
C8 C9 C6 117.5(6) . . ?
C8 C9 B1 122.6(7) . . ?
C75 C72 H72 115.8 . . ?
C75 C72 C70 105.6(4) . . ?
C75 C72 C74 103.7(5) . . ?
C70 C72 H72 115.8 . . ?
C74 C72 H72 115.8 . . ?
C74 C72 C70 97.8(5) . . ?
O25 C24 C25 109.2(4) . . ?
O25 C24 C29 105.0(4) . . ?
O25 C24 C18 100.7(4) . . ?
C25 C24 C29 116.8(5) . . ?
C25 C24 C18 114.1(4) . . ?
C29 C24 C18 109.4(4) . . ?
C23 C30 C31 117.8(4) . . ?
C23 C30 H30 110.7 . . ?
C23 C30 C29 102.3(4) . . ?
C31 C30 H30 110.7 . . ?
C31 C30 C29 104.0(4) . . ?
C29 C30 H30 110.7 . . ?
C38 O35 C39 113.6(10) . . ?
C24 C29 C30 100.0(4) . . ?
C24 C29 H29 112.0 . . ?
C24 C29 C32 118.2(4) . . ?
C30 C29 H29 112.0 . . ?
C32 C29 C30 101.3(4) . . ?
C32 C29 H29 112.0 . . ?
C81 C77 C78 123.6(6) . . ?
C81 C77 C84 111.6(5) . . ?
C78 C77 C84 103.3(4) . . ?
C75 C77 C81 113.6(5) . . ?
C75 C77 C78 92.2(4) . . ?
C75 C77 C84 110.7(5) . . ?
C29 C32 H32 114.5 . . ?
C29 C32 C34 103.2(4) . . ?
C34 C32 H32 114.5 . . ?
C33 C32 C29 104.3(5) . . ?
C33 C32 H32 114.5 . . ?
C33 C32 C34 104.4(5) . . ?
C66 C69 B4 121.5(6) . . ?
C68 C69 C66 118.0(6) . . ?
C68 C69 B4 119.9(7) . . ?
C76 C75 H75 113.8 . . ?
C72 C75 C76 105.1(4) . . ?
C72 C75 C77 119.1(4) . . ?
C72 C75 H75 113.8 . . ?
C77 C75 C76 87.8(4) . . ?
C77 C75 H75 113.8 . . ?
C18 C15 H15 114.0 . . ?
C14 C15 H15 114.0 . . ?
C14 C15 C18 119.1(4) . . ?
C14 C15 C13 104.2(4) . . ?
C13 C15 H15 114.0 . . ?
C13 C15 C18 88.3(4) . . ?
C158 C163 H163 113.1 . . ?
C165 C163 H163 113.1 . . ?
C165 C163 C158 118.6(5) . . ?
C165 C163 C164 104.8(5) . . ?
C164 C163 H163 113.1 . . ?
C164 C163 C158 91.6(4) . . ?
O168 C159 C158 111.0(5) . . ?
O9 C159 O168 120.7(5) . . ?
O9 C159 C158 127.7(5) . . ?
N4 C62 C176 117.5(6) . . ?
N6 C62 N4 124.8(6) . . ?
N6 C62 C176 117.3(5) . . ?
C172 C171 C174 121.0(6) . . ?
C172 C171 B6 120.9(5) . . ?
C174 C171 B6 118.0(5) . . ?
C163 C158 C157 88.3(4) . . ?
C159 C158 C163 118.1(5) . . ?
C159 C158 C157 124.0(5) . . ?
C159 C158 C152 112.9(5) . . ?
C152 C158 C163 110.3(5) . . ?
C152 C158 C157 99.9(5) . . ?
C35 C34 H34 111.9 . . ?
C32 C34 C35 102.0(5) . . ?
C32 C34 H34 111.9 . . ?
C32 C34 C36 117.6(5) . . ?
C36 C34 C35 100.2(5) . . ?
C36 C34 H34 111.9 . . ?
C31 C33 H33A 113.0 . . ?
C31 C33 H33B 113.0 . . ?
C32 C33 C31 93.8(4) . . ?
C32 C33 H33A 113.0 . . ?
C32 C33 H33B 113.0 . . ?
H33A C33 H33B 110.4 . . ?
C21 C18 C24 107.0(4) . . ?
C21 C18 C15 116.7(4) . . ?
C21 C18 C17 130.5(4) . . ?
C24 C18 C15 111.2(3) . . ?
C17 C18 C24 98.9(4) . . ?
C17 C18 C15 90.6(4) . . ?
O36 C38 O35 127.0(8) . . ?
O36 C38 C37 119.8(6) . . ?
O35 C38 C37 113.1(8) . . ?
O24 C10 H10 110.2 . . ?
O24 C10 C11 104.4(5) . . ?
O24 C10 C14 117.8(4) . . ?
C11 C10 H10 110.2 . . ?
C14 C10 H10 110.2 . . ?
C14 C10 C11 103.6(4) . . ?
C173 C176 C62 120.7(6) . . ?
C173 C176 C175 118.7(6) . . ?
C175 C176 C62 120.6(5) . . ?
O23 C11 C10 106.0(5) . . ?
O23 C11 H11 110.3 . . ?
O23 C11 C12 115.0(4) . . ?
C10 C11 H11 110.3 . . ?
C12 C11 C10 104.5(5) . . ?
C12 C11 H11 110.3 . . ?
O49 C87 O48 123.9(6) . . ?
O49 C87 C83 122.6(7) . . ?
O48 C87 C83 113.5(7) . . ?
O52 C79 C78 113.9(5) . . ?
O53 C79 O52 122.0(6) . . ?
O53 C79 C78 124.0(5) . . ?
C49 C48 H48 114.2 . . ?
C49 C48 C51 102.9(5) . . ?
C43 C48 C49 91.9(4) . . ?
C43 C48 H48 114.2 . . ?
C43 C48 C51 116.7(4) . . ?
C51 C48 H48 114.2 . . ?
C163 C165 H165 115.6 . . ?
C169 C165 C163 105.5(5) . . ?
C169 C165 H165 115.6 . . ?
C167 C165 C163 102.4(5) . . ?
C167 C165 H165 115.6 . . ?
C167 C165 C169 100.1(5) . . ?
C55 C58 H58 121.3 . . ?
C55 C58 C59 117.5(7) . . ?
C59 C58 H58 121.3 . . ?
C164 C157 C158 90.6(4) . . ?
C164 C157 C151 109.7(5) . . ?
C151 C157 C158 102.5(5) . . ?
C161 C157 C158 124.8(6) . . ?
C161 C157 C164 115.2(5) . . ?
C161 C157 C151 111.6(5) . . ?
O41 C44 O42 124.6(7) . . ?
O41 C44 C43 128.4(7) . . ?
O42 C44 C43 105.8(6) . . ?
C19 C17 C23 112.2(5) . . ?
C19 C17 C13 109.5(4) . . ?
C23 C17 C13 110.9(4) . . ?
C18 C17 C19 127.6(4) . . ?
C18 C17 C23 103.8(4) . . ?
C18 C17 C13 90.6(4) . . ?
O45 C70 C72 112.1(5) . . ?
O45 C70 H70 111.2 . . ?
O45 C70 C71 106.3(4) . . ?
C72 C70 H70 111.2 . . ?
C71 C70 C72 104.6(5) . . ?
C71 C70 H70 111.2 . . ?
C163 C164 C157 89.5(4) . . ?
C163 C164 H164 115.4 . . ?
C163 C164 C166 101.0(4) . . ?
C157 C164 H164 115.4 . . ?
C157 C164 C166 116.4(5) . . ?
C166 C164 H164 115.4 . . ?
O3 C152 C158 101.9(4) . . ?
O3 C152 C150 103.7(4) . . ?
O3 C152 C153 110.0(5) . . ?
C158 C152 C150 110.0(5) . . ?
C153 C152 C158 117.5(5) . . ?
C153 C152 C150 112.4(5) . . ?
O34 C37 C35 104.6(5) . . ?
O34 C37 C42 100.1(4) . . ?
O34 C37 C38 112.3(5) . . ?
C35 C37 C42 107.1(4) . . ?
C38 C37 C35 114.8(5) . . ?
C38 C37 C42 116.3(5) . . ?
C42 C43 C36 101.9(4) . . ?
C48 C43 C42 88.1(4) . . ?
C48 C43 C36 109.8(4) . . ?
C44 C43 C42 127.2(5) . . ?
C44 C43 C48 114.3(4) . . ?
C44 C43 C36 112.6(5) . . ?
O34 C36 C34 103.8(5) . . ?
O34 C36 C43 101.0(5) . . ?
O34 C36 C40 110.4(6) . . ?
C43 C36 C34 107.8(5) . . ?
C40 C36 C34 115.9(5) . . ?
C40 C36 C43 116.2(5) . . ?
C58 C55 C56 118.5(6) . . ?
C58 C55 B5 117.9(6) . . ?
C56 C55 B5 123.4(6) . . ?
O12 C140 C143 113.4(6) . . ?
O12 C140 C145 103.3(4) . . ?
O12 C140 C134 102.6(5) . . ?
C143 C140 C145 113.1(5) . . ?
C143 C140 C134 116.3(5) . . ?
C134 C140 C145 107.0(5) . . ?
C15 C14 C10 105.0(4) . . ?
C15 C14 H14 116.0 . . ?
C10 C14 H14 116.0 . . ?
C16 C14 C15 101.6(4) . . ?
C16 C14 C10 100.2(4) . . ?
C16 C14 H14 116.0 . . ?
C14 C16 H16A 112.3 . . ?
C14 C16 H16B 112.3 . . ?
C14 C16 C12 97.4(4) . . ?
H16A C16 H16B 109.9 . . ?
C12 C16 H16A 112.3 . . ?
C12 C16 H16B 112.3 . . ?
O47 C83 C78 101.3(4) . . ?
O47 C83 C87 111.9(5) . . ?
O47 C83 C90 103.4(4) . . ?
C87 C83 C78 113.7(5) . . ?
C90 C83 C78 112.7(4) . . ?
C90 C83 C87 112.8(5) . . ?
C3 C4 C5 119.0(7) . . ?
C7 C4 C3 123.5(8) . . ?
C7 C4 C5 117.6(6) . . ?
C83 C90 H90 111.9 . . ?
C83 C90 C89 101.6(4) . . ?
C83 C90 C91 117.7(5) . . ?
C89 C90 H90 111.9 . . ?
C89 C90 C91 100.8(5) . . ?
C91 C90 H90 111.9 . . ?
O44 C53 H53 110.3 . . ?
O44 C53 C54 103.7(4) . . ?
O44 C53 C51 117.0(5) . . ?
C54 C53 H53 110.3 . . ?
C54 C53 C51 104.7(6) . . ?
C51 C53 H53 110.3 . . ?
O29 C27 O28 123.7(6) . . ?
O29 C27 C23 124.2(5) . . ?
O28 C27 C23 112.0(6) . . ?
O2 C169 C165 117.6(5) . . ?
O2 C169 H169 109.7 . . ?
O2 C169 C170 106.0(5) . . ?
C165 C169 H169 109.7 . . ?
C165 C169 C170 103.9(5) . . ?
C170 C169 H169 109.7 . . ?
C49 C50 H50 117.2 . . ?
C49 C50 C54 104.8(4) . . ?
C49 C50 C52 102.7(5) . . ?
C54 C50 H50 117.2 . . ?
C54 C50 C52 94.7(4) . . ?
C52 C50 H50 117.2 . . ?
O43 C54 C53 107.5(5) . . ?
O43 C54 C50 112.1(4) . . ?
O43 C54 H54 110.8 . . ?
C53 C54 C50 104.5(5) . . ?
C53 C54 H54 110.8 . . ?
C50 C54 H54 110.8 . . ?
O58 C100 C98 114.1(5) . . ?
O57 C100 O58 121.7(5) . . ?
O57 C100 C98 124.2(5) . . ?
C90 C89 H89 110.8 . . ?
C90 C89 C84 101.8(4) . . ?
C84 C89 H89 110.8 . . ?
C92 C89 C90 103.0(4) . . ?
C92 C89 H89 110.8 . . ?
C92 C89 C84 118.8(6) . . ?
C148 C146 H146 115.4 . . ?
C148 C146 C150 104.1(5) . . ?
C148 C146 C145 103.5(5) . . ?
C150 C146 H146 115.4 . . ?
C145 C146 H146 115.4 . . ?
C145 C146 C150 101.4(5) . . ?
C150 C149 H149 110.6 . . ?
C151 C149 H149 110.6 . . ?
C151 C149 C150 102.4(4) . . ?
C147 C149 H149 110.6 . . ?
C147 C149 C150 102.9(4) . . ?
C147 C149 C151 119.0(6) . . ?
C15 C13 H13 114.2 . . ?
C15 C13 C12 103.2(4) . . ?
C17 C13 C15 90.3(4) . . ?
C17 C13 H13 114.2 . . ?
C17 C13 C12 117.7(4) . . ?
C12 C13 H13 114.2 . . ?
C58 C59 H59 118.1 . . ?
C60 C59 C58 123.7(7) . . ?
C60 C59 H59 118.1 . . ?
O56 C98 C100 105.1(5) . . ?
O56 C98 C95 106.3(5) . . ?
O56 C98 C102 101.0(4) . . ?
C100 C98 C95 119.6(4) . . ?
C100 C98 C102 117.0(5) . . ?
C95 C98 C102 105.6(5) . . ?
C102 C108 H108 114.9 . . ?
C111 C108 H108 114.9 . . ?
C111 C108 C102 116.2(6) . . ?
C111 C108 C109 101.7(5) . . ?
C109 C108 H108 114.9 . . ?
C109 C108 C102 91.0(4) . . ?
C104 O61 C105 116.9(7) . . ?
C146 C148 H14A 112.6 . . ?
C146 C148 H14B 112.6 . . ?
C146 C148 C147 95.6(6) . . ?
H14A C148 H14B 110.1 . . ?
C147 C148 H14A 112.6 . . ?
C147 C148 H14B 112.6 . . ?
N4 C61 N5 125.9(5) . . ?
N4 C61 C60 119.4(5) . . ?
N5 C61 C60 114.5(6) . . ?
C98 C95 H95 113.5 . . ?
C98 C95 C91 116.3(5) . . ?
C98 C95 C94 98.6(4) . . ?
C91 C95 H95 113.5 . . ?
C91 C95 C94 99.5(5) . . ?
C94 C95 H95 113.5 . . ?
O47 C84 C77 98.7(4) . . ?
O47 C84 C89 102.9(4) . . ?
O47 C84 C85 109.5(5) . . ?
C89 C84 C77 108.5(5) . . ?
C85 C84 C77 119.1(5) . . ?
C85 C84 C89 115.6(4) . . ?
O65 C106 C102 106.6(5) . . ?
O64 C106 O65 124.6(8) . . ?
O64 C106 C102 128.6(6) . . ?
C152 C150 C146 117.6(5) . . ?
C152 C150 C149 99.5(4) . . ?
C152 C150 H150 112.2 . . ?
C146 C150 H150 112.2 . . ?
C149 C150 C146 101.8(4) . . ?
C149 C150 H150 112.2 . . ?
C60 C57 H57 120.9 . . ?
C60 C57 C56 118.2(7) . . ?
C56 C57 H57 120.9 . . ?
O3 C151 C157 101.0(4) . . ?
O3 C151 C149 104.7(4) . . ?
O3 C151 C155 107.2(6) . . ?
C157 C151 C149 106.2(5) . . ?
C155 C151 C157 120.6(5) . . ?
C155 C151 C149 115.1(5) . . ?
C48 C51 H51 114.4 . . ?
C53 C51 C48 106.2(4) . . ?
C53 C51 H51 114.4 . . ?
C52 C51 C48 105.3(5) . . ?
C52 C51 C53 100.8(6) . . ?
C52 C51 H51 114.4 . . ?
O1 C170 C169 103.3(5) . . ?
O1 C170 H170 111.5 . . ?
O1 C170 C166 116.9(5) . . ?
C169 C170 H170 111.5 . . ?
C166 C170 C169 101.5(4) . . ?
C166 C170 H170 111.5 . . ?
C72 C74 H74A 112.7 . . ?
C72 C74 H74B 112.7 . . ?
C72 C74 C73 95.4(4) . . ?
H74A C74 H74B 110.2 . . ?
C73 C74 H74A 112.7 . . ?
C73 C74 H74B 112.7 . . ?
C76 C73 C74 103.3(4) . . ?
C76 C73 H73 115.2 . . ?
C76 C73 C71 106.2(5) . . ?
C74 C73 H73 115.2 . . ?
C71 C73 C74 100.0(5) . . ?
C71 C73 H73 115.2 . . ?
C59 C60 C61 122.5(6) . . ?
C59 C60 C57 120.8(6) . . ?
C57 C60 C61 116.7(6) . . ?
C98 C102 C103 100.4(5) . . ?
C108 C102 C98 113.9(5) . . ?
C108 C102 C103 88.9(4) . . ?
C106 C102 C98 114.1(5) . . ?
C106 C102 C108 114.1(5) . . ?
C106 C102 C103 122.7(5) . . ?
C176 C173 H173 120.3 . . ?
C176 C173 C172 119.5(6) . . ?
C172 C173 H173 120.3 . . ?
O16 C143 C140 121.9(8) . . ?
O16 C143 O15 124.6(8) . . ?
O15 C143 C140 113.0(6) . . ?
C140 C145 H145 111.6 . . ?
C146 C145 C140 117.8(5) . . ?
C146 C145 H145 111.6 . . ?
C144 C145 C140 101.1(4) . . ?
C144 C145 C146 102.2(5) . . ?
C144 C145 H145 111.6 . . ?
C9 C6 H6 119.0 . . ?
C5 C6 C9 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
N1 C3 N2 123.6(6) . . ?
N1 C3 C4 120.2(7) . . ?
N2 C3 C4 116.2(7) . . ?
C108 C111 H111 113.7 . . ?
C108 C111 C112 106.7(6) . . ?
C113 C111 C108 109.8(6) . . ?
C113 C111 H111 113.7 . . ?
C113 C111 C112 97.9(4) . . ?
C112 C111 H111 113.7 . . ?
C164 C166 H166 114.9 . . ?
C170 C166 C164 106.1(5) . . ?
C170 C166 H166 114.9 . . ?
C170 C166 C167 101.0(5) . . ?
C167 C166 C164 103.4(5) . . ?
C167 C166 H166 114.9 . . ?
C165 C167 C166 97.4(5) . . ?
C165 C167 H16C 112.3 . . ?
C165 C167 H16D 112.3 . . ?
C166 C167 H16C 112.3 . . ?
C166 C167 H16D 112.3 . . ?
H16C C167 H16D 109.9 . . ?
O24 B1 C9 126.7(6) . . ?
O23 B1 O24 113.4(5) . . ?
O23 B1 C9 119.8(6) . . ?
C11 C12 C16 98.9(4) . . ?
C11 C12 C13 105.9(4) . . ?
C11 C12 H12 115.9 . . ?
C16 C12 C13 102.0(4) . . ?
C16 C12 H12 115.9 . . ?
C13 C12 H12 115.9 . . ?
O46 C71 C70 105.3(5) . . ?
O46 C71 C73 114.8(4) . . ?
O46 C71 H71 111.1 . . ?
C70 C71 C73 103.2(4) . . ?
C70 C71 H71 111.1 . . ?
C73 C71 H71 111.1 . . ?
N6 C63 N5 127.9(6) . . ?
N6 C63 C64 116.3(5) . . ?
N5 C63 C64 115.8(6) . . ?
C55 C56 C57 121.3(6) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C171 C172 C173 120.6(5) . . ?
C171 C172 H172 119.7 . . ?
C173 C172 H172 119.7 . . ?
N2 C1 C118 118.1(8) . . ?
N3 C1 N2 123.6(8) . . ?
N3 C1 C118 117.6(6) . . ?
C155 O6 C156 129.2(9) . . ?
C120 C115 C116 119.7(8) . . ?
C120 C115 B3 121.0(9) . . ?
C116 C115 B3 119.3(7) . . ?
C90 C91 C95 100.8(5) . . ?
C90 C91 H91 115.3 . . ?
C95 C91 H91 115.3 . . ?
C93 C91 C90 104.5(5) . . ?
C93 C91 C95 103.9(5) . . ?
C93 C91 H91 115.3 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
O5 C153 C152 112.8(6) . . ?
O4 C153 O5 125.1(7) . . ?
O4 C153 C152 121.3(6) . . ?
C91 C93 H93A 112.6 . . ?
C91 C93 H93B 112.6 . . ?
C91 C93 C92 95.6(5) . . ?
H93A C93 H93B 110.1 . . ?
C92 C93 H93A 112.6 . . ?
C92 C93 H93B 112.6 . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C64 121.6(6) . . ?
C64 C67 H67 119.2 . . ?
O51 C85 C84 113.2(6) . . ?
O50 C85 O51 122.5(7) . . ?
O50 C85 C84 124.3(6) . . ?
C102 C103 C97 101.0(4) . . ?
C109 C103 C102 89.4(4) . . ?
C109 C103 C97 110.3(6) . . ?
C104 C103 C102 127.5(6) . . ?
C104 C103 C109 120.1(4) . . ?
C104 C103 C97 106.3(5) . . ?
O33 C20 H20A 109.5 . . ?
O33 C20 H20B 109.5 . . ?
O33 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C171 C174 H174 122.0 . . ?
C175 C174 C171 116.1(6) . . ?
C175 C174 H174 122.0 . . ?
C69 C66 H66 119.1 . . ?
C65 C66 C69 121.7(5) . . ?
C65 C66 H66 119.1 . . ?
C50 C52 H52A 112.6 . . ?
C50 C52 H52B 112.6 . . ?
C51 C52 C50 95.9(4) . . ?
C51 C52 H52A 112.6 . . ?
C51 C52 H52B 112.6 . . ?
H52A C52 H52B 110.1 . . ?
C89 C92 H92 113.8 . . ?
C93 C92 C89 102.0(4) . . ?
C93 C92 H92 113.8 . . ?
C93 C92 C94 105.8(5) . . ?
C94 C92 C89 106.4(5) . . ?
C94 C92 H92 113.8 . . ?
O10 C161 C157 128.4(8) . . ?
O10 C161 O11 120.9(8) . . ?
O11 C161 C157 110.6(8) . . ?
O37 C40 O38 121.0(8) . . ?
O37 C40 C36 127.3(8) . . ?
O38 C40 C36 111.4(5) . . ?
C176 C175 H175 118.3 . . ?
C174 C175 C176 123.4(6) . . ?
C174 C175 H175 118.3 . . ?
C9 C8 H8 118.7 . . ?
C9 C8 C7 122.6(7) . . ?
C7 C8 H8 118.7 . . ?
C108 C109 C103 90.6(4) . . ?
C108 C109 H109 113.6 . . ?
C103 C109 H109 113.6 . . ?
C110 C109 C108 105.5(6) . . ?
C110 C109 C103 117.3(5) . . ?
C110 C109 H109 113.6 . . ?
C126 C125 H125 120.4 . . ?
C122 C125 H125 120.4 . . ?
C122 C125 C126 119.3(6) . . ?
C66 C65 H65 119.1 . . ?
C66 C65 C64 121.8(7) . . ?
C64 C65 H65 119.1 . . ?
C134 C132 H132 113.4 . . ?
C129 C132 H132 113.4 . . ?
C129 C132 C134 116.6(6) . . ?
C133 C132 H132 113.4 . . ?
C133 C132 C134 92.5(5) . . ?
C133 C132 C129 105.6(6) . . ?
C122 C121 C2 118.6(7) . . ?
C122 C121 C123 122.1(7) . . ?
C123 C121 C2 119.1(6) . . ?
C4 C7 C8 121.3(7) . . ?
C4 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C95 C94 H94 110.6 . . ?
C92 C94 C95 102.9(4) . . ?
C92 C94 H94 110.6 . . ?
C92 C94 C97 118.8(6) . . ?
C97 C94 C95 102.6(4) . . ?
C97 C94 H94 110.6 . . ?
C125 C126 B2 118.5(6) . . ?
C124 C126 C125 118.1(7) . . ?
C124 C126 B2 123.2(8) . . ?
N1 C2 C121 119.8(7) . . ?
N3 C2 N1 125.9(7) . . ?
N3 C2 C121 114.3(6) . . ?
O66 C113 C111 116.1(5) . . ?
O66 C113 H113 112.0 . . ?
O66 C113 C114 99.4(6) . . ?
C111 C113 H113 112.0 . . ?
C111 C113 C114 104.4(5) . . ?
C114 C113 H113 112.0 . . ?
C149 C147 H147 116.1 . . ?
C148 C147 C149 101.5(4) . . ?
C148 C147 H147 116.1 . . ?
C144 C147 C149 102.4(6) . . ?
C144 C147 C148 102.5(5) . . ?
C144 C147 H147 116.1 . . ?
O39 C47 H47A 109.5 . . ?
O39 C47 H47B 109.5 . . ?
O39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C69 C68 H68 119.8 . . ?
C67 C68 C69 120.3(7) . . ?
C67 C68 H68 119.8 . . ?
O6 C155 C151 113.6(6) . . ?
O7 C155 C151 122.7(8) . . ?
O7 C155 O6 123.7(8) . . ?
C67 C64 C63 120.0(5) . . ?
C65 C64 C63 124.0(7) . . ?
C65 C64 C67 115.6(6) . . ?
O56 C97 C103 98.3(5) . . ?
O56 C97 C94 103.9(4) . . ?
O56 C97 C99 117.6(8) . . ?
C94 C97 C103 105.7(6) . . ?
C99 C97 C103 114.6(6) . . ?
C99 C97 C94 114.7(6) . . ?
O21 C127 H127 108.5 . . ?
O21 C127 C129 119.6(6) . . ?
O21 C127 C128 108.3(6) . . ?
C129 C127 H127 108.5 . . ?
C129 C127 C128 102.9(7) . . ?
C128 C127 H127 108.5 . . ?
C117 C118 C1 116.4(8) . . ?
C117 C118 C119 124.7(8) . . ?
C119 C118 C1 118.6(6) . . ?
C125 C122 H122 119.6 . . ?
C121 C122 C125 120.8(8) . . ?
C121 C122 H122 119.6 . . ?
O58 C101 H10A 109.5 . . ?
O58 C101 H10B 109.5 . . ?
O58 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C140 C134 C132 113.9(7) . . ?
C140 C134 C135 101.5(7) . . ?
C140 C134 C136 116.8(6) . . ?
C132 C134 C136 105.2(6) . . ?
C135 C134 C132 85.6(5) . . ?
C135 C134 C136 129.9(8) . . ?
O67 C114 C113 108.0(5) . . ?
O67 C114 H114 110.7 . . ?
O67 C114 C110 116.2(7) . . ?
C113 C114 H114 110.7 . . ?
C113 C114 C110 100.1(5) . . ?
C110 C114 H114 110.7 . . ?
C132 C129 C127 100.3(6) . . ?
C132 C129 H129 114.4 . . ?
C127 C129 H129 114.4 . . ?
C131 C129 C132 108.4(8) . . ?
C131 C129 C127 103.4(7) . . ?
C131 C129 H129 114.4 . . ?
O63 C104 O61 122.3(7) . . ?
O63 C104 C103 124.6(6) . . ?
O61 C104 C103 112.9(7) . . ?
C118 C117 H117 119.7 . . ?
C118 C117 C116 120.6(10) . . ?
C116 C117 H117 119.7 . . ?
C121 C123 H123 122.0 . . ?
C124 C123 C121 116.0(6) . . ?
C124 C123 H123 122.0 . . ?
C111 C112 H11A 112.9 . . ?
C111 C112 H11B 112.9 . . ?
C111 C112 C110 94.1(6) . . ?
H11A C112 H11B 110.3 . . ?
C110 C112 H11A 112.9 . . ?
C110 C112 H11B 112.9 . . ?
C126 C124 H124 118.2 . . ?
C123 C124 C126 123.6(8) . . ?
C123 C124 H124 118.2 . . ?
C115 C120 H120 121.3 . . ?
C115 C120 C119 117.3(8) . . ?
C119 C120 H120 121.3 . . ?
C118 C119 C120 116.7(6) . . ?
C118 C119 H119 121.6 . . ?
C120 C119 H119 121.6 . . ?
O168 C160 H16E 109.5 . . ?
O168 C160 H16F 109.5 . . ?
O168 C160 H16G 109.5 . . ?
H16E C160 H16F 109.5 . . ?
H16E C160 H16G 109.5 . . ?
H16F C160 H16G 109.5 . . ?
O44 B5 C55 119.0(6) . . ?
O43 B5 O44 115.5(5) . . ?
O43 B5 C55 125.5(6) . . ?
O1 B6 O2 113.6(6) . . ?
O1 B6 C171 124.2(5) . . ?
O2 B6 C171 122.1(5) . . ?
C145 C144 C147 105.6(5) . . ?
C145 C144 H144 109.7 . . ?
C147 C144 H144 109.7 . . ?
C141 C144 C145 102.0(5) . . ?
C141 C144 C147 119.6(7) . . ?
C141 C144 H144 109.7 . . ?
C161 O11 C162 117.7(12) . . ?
O30 C22 H22A 109.5 . . ?
O30 C22 H22B 109.5 . . ?
O30 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C109 C110 C114 107.1(5) . . ?
C109 C110 C112 103.5(5) . . ?
C109 C110 H110 115.4 . . ?
C114 C110 H110 115.4 . . ?
C112 C110 C114 98.2(6) . . ?
C112 C110 H110 115.4 . . ?
O52 C80 H80A 109.5 . . ?
O52 C80 H80B 109.5 . . ?
O52 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C115 C116 H116 119.7 . . ?
C117 C116 C115 120.6(7) . . ?
C117 C116 H116 119.7 . . ?
O45 B4 C69 123.5(7) . . ?
O46 B4 O45 112.5(5) . . ?
O46 B4 C69 123.4(6) . . ?
O21 B2 C126 123.3(7) . . ?
O22 B2 O21 114.4(8) . . ?
O22 B2 C126 122.0(6) . . ?
O65 C107 H10D 109.5 . . ?
O65 C107 H10E 109.5 . . ?
O65 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
O26 C26 H26A 109.5 . . ?
O26 C26 H26B 109.5 . . ?
O26 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O59 C99 C97 119.4(9) . . ?
O59 C99 O60 125.7(10) . . ?
O60 C99 C97 113.6(11) . . ?
O22 C128 C127 102.4(6) . . ?
O22 C128 H128 112.6 . . ?
O22 C128 C130 115.7(8) . . ?
C127 C128 H128 112.6 . . ?
C130 C128 C127 99.9(6) . . ?
C130 C128 H128 112.6 . . ?
O54 C82 H82A 109.5 . . ?
O54 C82 H82B 109.5 . . ?
O54 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O67 B3 C115 124.2(9) . . ?
O66 B3 O67 112.7(8) . . ?
O66 B3 C115 123.2(6) . . ?
O12 C141 C144 101.8(5) . . ?
O12 C141 C142 103.6(9) . . ?
O12 C141 C135 102.0(5) . . ?
C144 C141 C142 116.7(6) . . ?
C144 C141 C135 109.6(7) . . ?
C142 C141 C135 119.9(7) . . ?
C132 C133 H133 113.8 . . ?
C132 C133 C130 101.9(7) . . ?
C132 C133 C135 91.5(5) . . ?
C130 C133 H133 113.8 . . ?
C130 C133 C135 119.0(8) . . ?
C135 C133 H133 113.8 . . ?
C128 C130 C133 111.7(8) . . ?
C128 C130 H130 113.9 . . ?
C128 C130 C131 99.1(7) . . ?
C133 C130 H130 113.9 . . ?
C133 C130 C131 103.0(7) . . ?
C131 C130 H130 113.9 . . ?
O38 C41 H41A 109.5 . . ?
O38 C41 H41B 109.5 . . ?
O38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C129 C131 C130 91.7(8) . . ?
C129 C131 H131 134.2 . . ?
C130 C131 H131 134.2 . . ?
O13 C142 C141 126.2(9) . . ?
O13 C142 O14 127.9(12) . . ?
O14 C142 C141 95.7(15) . . ?
C134 C135 C141 99.2(6) . . ?
C134 C135 C138 121.7(9) . . ?
C141 C135 C138 113.6(7) . . ?
C133 C135 C134 90.4(6) . . ?
C133 C135 C141 107.9(7) . . ?
C133 C135 C138 120.2(7) . . ?
O51 C86 H86A 109.5 . . ?
O51 C86 H86B 109.5 . . ?
O51 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O48 C88 H88A 109.5 . . ?
O48 C88 H88B 109.5 . . ?
O48 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O42 C45 H45A 109.5 . . ?
O42 C45 H45B 109.5 . . ?
O42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C154 H15A 109.5 . . ?
O5 C154 H15B 109.5 . . ?
O5 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C156 H15D 109.5 . . ?
O6 C156 H15E 109.5 . . ?
O6 C156 H15F 109.5 . . ?
H15D C156 H15E 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
O61 C105 H10G 109.5 . . ?
O61 C105 H10H 109.5 . . ?
O61 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
O35 C39 H39A 109.5 . . ?
O35 C39 H39B 109.5 . . ?
O35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O11 C162 H16H 109.5 . . ?
O11 C162 H16I 109.5 . . ?
O11 C162 H16J 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H16H C162 H16J 109.5 . . ?
H16I C162 H16J 109.5 . . ?
O19 C136 C134 112.5(13) . . ?
O20 C136 C134 111.9(7) . . ?
O20 C136 O19 124.2(11) . . ?
O18 C138 C135 101.5(11) . . ?
O17 C138 C135 81.9(19) . . ?
O17 C138 O18 171(2) . . ?
C138 O18 C139 94.4(11) . . ?
C136 O20 C137 100.8(10) . . ?
O20 C137 H13A 109.5 . . ?
O20 C137 H13B 109.5 . . ?
O20 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
O18 C139 H13D 109.5 . . ?
O18 C139 H13E 109.5 . . ?
O18 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O25 C23 1.429(7) . ?
O25 C24 1.463(6) . ?
O24 C10 1.403(6) . ?
O24 B1 1.396(8) . ?
O44 C53 1.424(7) . ?
O44 B5 1.413(8) . ?
O33 C19 1.328(6) . ?
O33 C20 1.452(6) . ?
O31 C21 1.190(5) . ?
O23 C11 1.431(7) . ?
O23 B1 1.365(8) . ?
O1 C170 1.444(7) . ?
O1 B6 1.368(8) . ?
O47 C83 1.476(7) . ?
O47 C84 1.465(6) . ?
O45 C70 1.456(8) . ?
O45 B4 1.407(8) . ?
O43 C54 1.426(6) . ?
O43 B5 1.287(8) . ?
O2 C169 1.430(7) . ?
O2 B6 1.384(7) . ?
O46 C71 1.424(6) . ?
O46 B4 1.389(9) . ?
O39 C46 1.294(7) . ?
O39 C47 1.500(9) . ?
O3 C152 1.480(7) . ?
O3 C151 1.424(7) . ?
O21 C127 1.378(8) . ?
O21 B2 1.385(8) . ?
O56 C98 1.418(8) . ?
O56 C97 1.385(7) . ?
O34 C37 1.434(7) . ?
O34 C36 1.438(8) . ?
O168 C159 1.313(6) . ?
O168 C160 1.476(7) . ?
O26 C25 1.361(8) . ?
O26 C26 1.377(9) . ?
O58 C100 1.348(7) . ?
O58 C101 1.469(7) . ?
O30 C21 1.346(7) . ?
O30 C22 1.453(8) . ?
O57 C100 1.188(7) . ?
O49 C87 1.131(8) . ?
O12 C140 1.391(6) . ?
O12 C141 1.466(9) . ?
O32 C19 1.176(7) . ?
O40 C46 1.216(6) . ?
O67 C114 1.363(10) . ?
O67 B3 1.357(8) . ?
O65 C106 1.346(7) . ?
O65 C107 1.484(9) . ?
O55 C81 1.203(8) . ?
O66 C113 1.498(8) . ?
O66 B3 1.355(11) . ?
O52 C79 1.329(7) . ?
O52 C80 1.454(9) . ?
O54 C81 1.313(8) . ?
O54 C82 1.490(7) . ?
O22 B2 1.378(10) . ?
O22 C128 1.416(10) . ?
O29 C27 1.162(8) . ?
O53 C79 1.244(7) . ?
O27 C25 1.237(7) . ?
O5 C153 1.327(7) . ?
O5 C154 1.389(10) . ?
O41 C44 1.121(8) . ?
O36 C38 1.223(9) . ?
O51 C85 1.283(8) . ?
O51 C86 1.432(14) . ?
O42 C44 1.371(9) . ?
O42 C45 1.397(8) . ?
O64 C106 1.136(7) . ?
N4 C62 1.345(7) . ?
N4 C61 1.323(8) . ?
O63 C104 1.239(10) . ?
O50 C85 1.202(7) . ?
O37 C40 1.199(7) . ?
O28 C27 1.345(7) . ?
O28 C28 1.508(11) . ?
O38 C40 1.332(10) . ?
O38 C41 1.417(10) . ?
O48 C87 1.318(9) . ?
O48 C88 1.391(9) . ?
O9 C159 1.169(7) . ?
N6 C62 1.327(8) . ?
N6 C63 1.331(8) . ?
N5 C61 1.386(8) . ?
N5 C63 1.338(7) . ?
C19 C17 1.548(9) . ?
N1 C3 1.327(9) . ?
N1 C2 1.333(8) . ?
O4 C153 1.206(8) . ?
C23 C30 1.497(6) . ?
C23 C17 1.548(7) . ?
C23 C27 1.538(9) . ?
N2 C3 1.352(10) . ?
N2 C1 1.386(8) . ?
C35 H35 1.0000 . ?
C35 C31 1.534(7) . ?
C35 C34 1.606(9) . ?
C35 C37 1.561(6) . ?
C81 C77 1.541(7) . ?
C21 C18 1.522(7) . ?
C31 H31 1.0000 . ?
C31 C30 1.549(7) . ?
C31 C33 1.556(8) . ?
C49 H49 1.0000 . ?
C49 C42 1.553(6) . ?
C49 C48 1.566(9) . ?
C49 C50 1.564(7) . ?
C46 C42 1.553(9) . ?
C25 C24 1.491(9) . ?
C76 H76 1.0000 . ?
C76 C78 1.543(7) . ?
C76 C75 1.562(9) . ?
C76 C73 1.547(7) . ?
C78 C77 1.544(9) . ?
C78 C79 1.490(9) . ?
C78 C83 1.580(7) . ?
N3 C1 1.344(11) . ?
N3 C2 1.323(10) . ?
C42 C37 1.576(7) . ?
C42 C43 1.559(9) . ?
C9 C6 1.479(10) . ?
C9 B1 1.534(9) . ?
C9 C8 1.305(9) . ?
C72 H72 1.0000 . ?
C72 C75 1.527(7) . ?
C72 C70 1.574(7) . ?
C72 C74 1.545(9) . ?
C24 C29 1.525(6) . ?
C24 C18 1.563(6) . ?
C30 H30 1.0000 . ?
C30 C29 1.569(9) . ?
O35 C38 1.304(8) . ?
O35 C39 1.542(16) . ?
C29 H29 1.0000 . ?
C29 C32 1.557(7) . ?
C77 C75 1.541(7) . ?
C77 C84 1.590(9) . ?
C32 H32 1.0000 . ?
C32 C34 1.563(7) . ?
C32 C33 1.524(8) . ?
C69 C66 1.427(10) . ?
C69 C68 1.388(8) . ?
C69 B4 1.504(10) . ?
C75 H75 1.0000 . ?
C15 H15 1.0000 . ?
C15 C18 1.590(6) . ?
C15 C14 1.542(6) . ?
C15 C13 1.576(8) . ?
C163 H163 1.0000 . ?
C163 C158 1.551(7) . ?
C163 C165 1.530(9) . ?
C163 C164 1.547(8) . ?
C159 C158 1.481(8) . ?
C62 C176 1.453(9) . ?
C171 C172 1.374(8) . ?
C171 C174 1.443(8) . ?
C171 B6 1.554(9) . ?
C158 C157 1.576(8) . ?
C158 C152 1.544(9) . ?
C34 H34 1.0000 . ?
C34 C36 1.567(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C18 C17 1.540(8) . ?
C38 C37 1.458(10) . ?
C10 H10 1.0000 . ?
C10 C11 1.563(9) . ?
C10 C14 1.562(7) . ?
C176 C173 1.354(8) . ?
C176 C175 1.435(10) . ?
C11 H11 1.0000 . ?
C11 C12 1.522(7) . ?
C87 C83 1.526(8) . ?
O16 C143 1.160(8) . ?
C48 H48 1.0000 . ?
C48 C43 1.554(6) . ?
C48 C51 1.570(7) . ?
C165 H165 1.0000 . ?
C165 C169 1.528(8) . ?
C165 C167 1.470(9) . ?
C58 H58 0.9500 . ?
C58 C55 1.385(8) . ?
C58 C59 1.405(8) . ?
C157 C164 1.548(7) . ?
C157 C151 1.554(8) . ?
C157 C161 1.501(10) . ?
C44 C43 1.532(9) . ?
C17 C13 1.564(6) . ?
C70 H70 1.0000 . ?
C70 C71 1.542(9) . ?
C164 H164 1.0000 . ?
C164 C166 1.567(8) . ?
C152 C150 1.577(7) . ?
C152 C153 1.494(10) . ?
C43 C36 1.564(8) . ?
C36 C40 1.486(11) . ?
C55 C56 1.388(9) . ?
C55 B5 1.577(8) . ?
C140 C143 1.475(10) . ?
C140 C145 1.602(8) . ?
C140 C134 1.540(10) . ?
C14 H14 1.0000 . ?
C14 C16 1.534(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C12 1.549(8) . ?
C83 C90 1.519(7) . ?
C4 C3 1.452(8) . ?
C4 C5 1.473(11) . ?
C4 C7 1.373(10) . ?
C90 H90 1.0000 . ?
C90 C89 1.561(8) . ?
C90 C91 1.566(8) . ?
C53 H53 1.0000 . ?
C53 C54 1.516(9) . ?
C53 C51 1.525(7) . ?
C169 H169 1.0000 . ?
C169 C170 1.576(8) . ?
C50 H50 1.0000 . ?
C50 C54 1.594(7) . ?
C50 C52 1.621(8) . ?
C54 H54 1.0000 . ?
C100 C98 1.493(7) . ?
C89 H89 1.0000 . ?
C89 C84 1.579(8) . ?
C89 C92 1.526(8) . ?
C146 H146 1.0000 . ?
C146 C148 1.506(8) . ?
C146 C150 1.599(9) . ?
C146 C145 1.541(9) . ?
C149 H149 1.0000 . ?
C149 C150 1.578(7) . ?
C149 C151 1.573(8) . ?
C149 C147 1.562(8) . ?
C13 H13 1.0000 . ?
C13 C12 1.577(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.291(9) . ?
C98 C95 1.573(7) . ?
C98 C102 1.574(9) . ?
C108 H108 1.0000 . ?
C108 C102 1.544(7) . ?
C108 C111 1.520(10) . ?
C108 C109 1.532(8) . ?
O61 C104 1.325(8) . ?
O61 C105 1.386(9) . ?
C148 H14A 0.9900 . ?
C148 H14B 0.9900 . ?
C148 C147 1.549(9) . ?
C61 C60 1.511(7) . ?
C95 H95 1.0000 . ?
C95 C91 1.596(8) . ?
C95 C94 1.604(8) . ?
C84 C85 1.521(9) . ?
C106 C102 1.529(10) . ?
C150 H150 1.0000 . ?
C57 H57 0.9500 . ?
C57 C60 1.372(9) . ?
C57 C56 1.397(8) . ?
C151 C155 1.516(9) . ?
C51 H51 1.0000 . ?
C51 C52 1.478(10) . ?
C170 H170 1.0000 . ?
C170 C166 1.498(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.558(8) . ?
C73 H73 1.0000 . ?
C73 C71 1.557(8) . ?
C102 C103 1.577(7) . ?
C173 H173 0.9500 . ?
C173 C172 1.435(9) . ?
C143 O15 1.325(10) . ?
C145 H145 1.0000 . ?
C145 C144 1.519(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.330(8) . ?
C111 H111 1.0000 . ?
C111 C113 1.519(8) . ?
C111 C112 1.534(8) . ?
C166 H166 1.0000 . ?
C166 C167 1.512(8) . ?
C167 H16C 0.9900 . ?
C167 H16D 0.9900 . ?
C12 H12 1.0000 . ?
C71 H71 1.0000 . ?
C63 C64 1.474(9) . ?
C56 H56 0.9500 . ?
C172 H172 0.9500 . ?
C1 C118 1.519(12) . ?
O6 C155 1.303(10) . ?
O6 C156 1.477(11) . ?
C115 C120 1.377(9) . ?
C115 C116 1.384(12) . ?
C115 B3 1.540(13) . ?
C91 H91 1.0000 . ?
C91 C93 1.486(9) . ?
C5 H5 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.490(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.350(9) . ?
C67 C64 1.468(10) . ?
C103 C109 1.542(8) . ?
C103 C97 1.666(11) . ?
C103 C104 1.517(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C174 H174 0.9500 . ?
C174 C175 1.377(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.328(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C92 H92 1.0000 . ?
C92 C94 1.499(9) . ?
C161 O10 1.159(10) . ?
C161 O11 1.306(9) . ?
C175 H175 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.405(8) . ?
C109 H109 1.0000 . ?
C109 C110 1.524(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.420(11) . ?
C125 C122 1.389(11) . ?
C65 H65 0.9500 . ?
C65 C64 1.404(8) . ?
C132 H132 1.0000 . ?
C132 C134 1.602(9) . ?
C132 C129 1.565(9) . ?
C132 C133 1.472(9) . ?
C121 C2 1.517(11) . ?
C121 C122 1.332(9) . ?
C121 C123 1.436(12) . ?
C7 H7 0.9500 . ?
C94 H94 1.0000 . ?
C94 C97 1.544(8) . ?
C126 C124 1.377(8) . ?
C126 B2 1.533(13) . ?
C113 H113 1.0000 . ?
C113 C114 1.583(10) . ?
C147 H147 1.0000 . ?
C147 C144 1.542(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C68 H68 0.9500 . ?
C155 O7 1.174(9) . ?
O13 C142 1.182(19) . ?
O59 C99 1.198(13) . ?
C97 C99 1.436(12) . ?
C127 H127 1.0000 . ?
C127 C129 1.583(9) . ?
C127 C128 1.585(11) . ?
C118 C117 1.302(10) . ?
C118 C119 1.325(11) . ?
C122 H122 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C134 C135 1.583(12) . ?
C134 C136 1.734(15) . ?
C114 H114 1.0000 . ?
C114 C110 1.618(8) . ?
O60 C99 1.309(13) . ?
C129 H129 1.0000 . ?
C129 C131 1.331(12) . ?
C117 H117 0.9500 . ?
C117 C116 1.381(13) . ?
C123 H123 0.9500 . ?
C123 C124 1.372(10) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C110 1.537(11) . ?
C124 H124 0.9500 . ?
C120 H120 0.9500 . ?
C120 C119 1.523(12) . ?
C119 H119 0.9500 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C144 H144 1.0000 . ?
C144 C141 1.513(9) . ?
O11 C162 1.385(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C110 H110 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C116 H116 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C128 H128 1.0000 . ?
C128 C130 1.455(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C141 C142 1.525(17) . ?
C141 C135 1.606(13) . ?
C133 H133 1.0000 . ?
C133 C130 1.517(11) . ?
C133 C135 1.548(9) . ?
C130 H130 1.0000 . ?
C130 C131 1.720(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C131 H131 0.9500 . ?
C142 O14 1.52(2) . ?
C135 C138 1.871(18) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C136 O19 1.224(14) . ?
C136 O20 1.146(13) . ?
C138 O18 1.355(17) . ?
C138 O17 0.805(19) . ?
O18 C139 1.582(17) . ?
O20 C137 1.445(15) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O25 C23 C30 C31 77.1(6) . . . . ?
O25 C23 C30 C29 -36.1(4) . . . . ?
O25 C23 C17 C19 174.5(4) . . . . ?
O25 C23 C17 C18 33.3(4) . . . . ?
O25 C23 C17 C13 -62.7(6) . . . . ?
O25 C23 C27 O29 -151.8(6) . . . . ?
O25 C23 C27 O28 25.9(6) . . . . ?
O25 C24 C29 C30 30.3(4) . . . . ?
O25 C24 C29 C32 -78.3(7) . . . . ?
O25 C24 C18 C21 -175.6(4) . . . . ?
O25 C24 C18 C15 56.0(5) . . . . ?
O25 C24 C18 C17 -38.2(4) . . . . ?
O24 C10 C11 O23 3.8(4) . . . . ?
O24 C10 C11 C12 -118.1(4) . . . . ?
O24 C10 C14 C15 39.3(7) . . . . ?
O24 C10 C14 C16 144.3(5) . . . . ?
O44 C53 C54 O43 1.3(4) . . . . ?
O44 C53 C54 C50 120.6(4) . . . . ?
O44 C53 C51 C48 -40.6(9) . . . . ?
O44 C53 C51 C52 -150.2(5) . . . . ?
O33 C19 C17 C23 -122.0(5) . . . . ?
O33 C19 C17 C18 7.8(6) . . . . ?
O33 C19 C17 C13 114.4(5) . . . . ?
O31 C21 C18 C24 84.7(6) . . . . ?
O31 C21 C18 C15 -150.1(5) . . . . ?
O31 C21 C18 C17 -33.6(8) . . . . ?
O23 C11 C12 C16 -154.2(5) . . . . ?
O23 C11 C12 C13 -49.0(7) . . . . ?
O1 C170 C166 C164 39.9(7) . . . . ?
O1 C170 C166 C167 147.5(5) . . . . ?
O47 C83 C90 C89 -38.1(5) . . . . ?
O47 C83 C90 C91 70.7(6) . . . . ?
O47 C84 C85 O51 -28.0(7) . . . . ?
O47 C84 C85 O50 152.8(6) . . . . ?
O45 C70 C71 O46 -0.5(5) . . . . ?
O45 C70 C71 C73 -121.2(4) . . . . ?
O2 C169 C170 O1 0.6(5) . . . . ?
O2 C169 C170 C166 122.0(5) . . . . ?
O39 C46 C42 C49 42.1(6) . . . . ?
O39 C46 C42 C37 -82.8(5) . . . . ?
O39 C46 C42 C43 156.4(4) . . . . ?
O3 C152 C150 C146 73.0(6) . . . . ?
O3 C152 C150 C149 -35.7(6) . . . . ?
O3 C152 C153 O5 -167.3(4) . . . . ?
O3 C152 C153 O4 22.5(8) . . . . ?
O3 C151 C155 O6 -33.9(8) . . . . ?
O3 C151 C155 O7 148.8(8) . . . . ?
O21 C127 C129 C132 43.9(10) . . . . ?
O21 C127 C129 C131 155.8(8) . . . . ?
O21 C127 C128 O22 1.3(6) . . . . ?
O21 C127 C128 C130 -117.9(7) . . . . ?
O56 C98 C95 C91 -80.6(5) . . . . ?
O56 C98 C95 C94 24.5(6) . . . . ?
O56 C98 C102 C108 57.9(5) . . . . ?
O56 C98 C102 C106 -168.7(4) . . . . ?
O56 C98 C102 C103 -35.6(5) . . . . ?
O56 C97 C99 O59 15.5(13) . . . . ?
O56 C97 C99 O60 -176.4(7) . . . . ?
O34 C36 C40 O37 30.8(9) . . . . ?
O34 C36 C40 O38 -154.2(5) . . . . ?
O168 C159 C158 C163 -39.9(8) . . . . ?
O168 C159 C158 C157 -148.5(5) . . . . ?
O168 C159 C158 C152 90.9(6) . . . . ?
O26 C25 C24 O25 164.0(4) . . . . ?
O26 C25 C24 C29 45.1(6) . . . . ?
O26 C25 C24 C18 -84.2(5) . . . . ?
O58 C100 C98 O56 151.5(5) . . . . ?
O58 C100 C98 C95 32.2(8) . . . . ?
O58 C100 C98 C102 -97.4(6) . . . . ?
O30 C21 C18 C24 -94.1(5) . . . . ?
O30 C21 C18 C15 31.1(6) . . . . ?
O30 C21 C18 C17 147.6(4) . . . . ?
O57 C100 C98 O56 -29.0(8) . . . . ?
O57 C100 C98 C95 -148.3(6) . . . . ?
O57 C100 C98 C102 82.1(8) . . . . ?
O49 C87 C83 O47 159.9(6) . . . . ?
O49 C87 C83 C78 45.9(8) . . . . ?
O49 C87 C83 C90 -84.1(7) . . . . ?
O12 C140 C143 O16 161.6(6) . . . . ?
O12 C140 C143 O15 -26.4(8) . . . . ?
O12 C140 C145 C146 -83.8(6) . . . . ?
O12 C140 C145 C144 26.5(6) . . . . ?
O12 C140 C134 C132 49.9(8) . . . . ?
O12 C140 C134 C135 -40.4(7) . . . . ?
O12 C140 C134 C136 173.0(7) . . . . ?
O12 C141 C142 O13 33.4(18) . . . . ?
O12 C141 C142 O14 -179.7(8) . . . . ?
O12 C141 C135 C134 28.3(6) . . . . ?
O12 C141 C135 C133 -65.1(7) . . . . ?
O12 C141 C135 C138 159.0(8) . . . . ?
O32 C19 C17 C23 57.6(6) . . . . ?
O32 C19 C17 C18 -172.6(4) . . . . ?
O32 C19 C17 C13 -66.0(6) . . . . ?
O40 C46 C42 C49 -140.8(6) . . . . ?
O40 C46 C42 C37 94.2(6) . . . . ?
O40 C46 C42 C43 -26.6(8) . . . . ?
O67 C114 C110 C109 -43.8(7) . . . . ?
O67 C114 C110 C112 -150.6(5) . . . . ?
O65 C106 C102 C98 -51.5(6) . . . . ?
O65 C106 C102 C108 81.9(6) . . . . ?
O65 C106 C102 C103 -172.9(4) . . . . ?
O55 C81 C77 C78 -9.7(9) . . . . ?
O55 C81 C77 C75 -119.6(6) . . . . ?
O55 C81 C77 C84 114.4(7) . . . . ?
O66 C113 C114 O67 -2.3(5) . . . . ?
O66 C113 C114 C110 -124.3(5) . . . . ?
O54 C81 C77 C78 168.4(5) . . . . ?
O54 C81 C77 C75 58.5(7) . . . . ?
O54 C81 C77 C84 -67.5(6) . . . . ?
O22 C128 C130 C133 -41.1(11) . . . . ?
O22 C128 C130 C131 -149.0(7) . . . . ?
O27 C25 C24 O25 -14.3(7) . . . . ?
O27 C25 C24 C29 -133.2(5) . . . . ?
O27 C25 C24 C18 97.5(6) . . . . ?
O41 C44 C43 C42 31.0(10) . . . . ?
O41 C44 C43 C48 138.3(7) . . . . ?
O41 C44 C43 C36 -95.5(9) . . . . ?
O36 C38 C37 O34 156.6(5) . . . . ?
O36 C38 C37 C35 37.3(8) . . . . ?
O36 C38 C37 C42 -88.9(7) . . . . ?
O42 C44 C43 C42 -161.2(4) . . . . ?
O42 C44 C43 C48 -53.9(7) . . . . ?
O42 C44 C43 C36 72.3(6) . . . . ?
O64 C106 C102 C98 133.6(7) . . . . ?
O64 C106 C102 C108 -93.0(8) . . . . ?
O64 C106 C102 C103 12.1(10) . . . . ?
N4 C62 C176 C173 179.6(6) . . . . ?
N4 C62 C176 C175 1.8(9) . . . . ?
N4 C61 C60 C59 -172.2(7) . . . . ?
N4 C61 C60 C57 10.7(9) . . . . ?
O48 C87 C83 O47 -19.1(7) . . . . ?
O48 C87 C83 C78 -133.1(6) . . . . ?
O48 C87 C83 C90 97.0(7) . . . . ?
O9 C159 C158 C163 149.5(7) . . . . ?
O9 C159 C158 C157 40.9(10) . . . . ?
O9 C159 C158 C152 -79.7(9) . . . . ?
N6 C62 C176 C173 -7.3(9) . . . . ?
N6 C62 C176 C175 174.9(6) . . . . ?
N6 C63 C64 C67 -178.6(6) . . . . ?
N6 C63 C64 C65 -6.5(10) . . . . ?
N5 C61 C60 C59 3.9(9) . . . . ?
N5 C61 C60 C57 -173.3(6) . . . . ?
N5 C63 C64 C67 1.0(10) . . . . ?
N5 C63 C64 C65 173.1(7) . . . . ?
C19 C17 C13 C15 -134.0(4) . . . . ?
C19 C17 C13 C12 -29.0(7) . . . . ?
C23 O25 C24 C25 -178.6(3) . . . . ?
C23 O25 C24 C29 -52.7(4) . . . . ?
C23 O25 C24 C18 61.0(4) . . . . ?
C23 C30 C29 C24 2.9(4) . . . . ?
C23 C30 C29 C32 124.5(4) . . . . ?
C23 C17 C13 C15 101.6(5) . . . . ?
C23 C17 C13 C12 -153.3(5) . . . . ?
N2 C1 C118 C117 174.7(7) . . . . ?
N2 C1 C118 C119 0.8(11) . . . . ?
C35 C31 C30 C23 172.4(5) . . . . ?
C35 C31 C30 C29 -75.3(5) . . . . ?
C35 C31 C33 C32 56.1(4) . . . . ?
C35 C34 C36 O34 -34.4(5) . . . . ?
C35 C34 C36 C43 72.1(5) . . . . ?
C35 C34 C36 C40 -155.6(6) . . . . ?
C81 C77 C75 C76 129.3(6) . . . . ?
C81 C77 C75 C72 23.3(8) . . . . ?
C81 C77 C84 O47 -172.0(5) . . . . ?
C81 C77 C84 C89 -65.2(6) . . . . ?
C81 C77 C84 C85 69.8(7) . . . . ?
C21 C18 C17 C19 -8.0(7) . . . . ?
C21 C18 C17 C23 124.9(5) . . . . ?
C21 C18 C17 C13 -123.5(5) . . . . ?
C31 C35 C34 C32 4.0(4) . . . . ?
C31 C35 C34 C36 125.3(4) . . . . ?
C31 C35 C37 O34 -80.6(6) . . . . ?
C31 C35 C37 C42 173.7(6) . . . . ?
C31 C35 C37 C38 42.9(8) . . . . ?
C31 C30 C29 C24 -120.2(4) . . . . ?
C31 C30 C29 C32 1.4(4) . . . . ?
C49 C42 C37 O34 61.1(6) . . . . ?
C49 C42 C37 C35 170.0(6) . . . . ?
C49 C42 C37 C38 -60.1(8) . . . . ?
C49 C42 C43 C48 -0.9(4) . . . . ?
C49 C42 C43 C44 118.6(5) . . . . ?
C49 C42 C43 C36 -110.7(4) . . . . ?
C49 C48 C43 C42 0.9(4) . . . . ?
C49 C48 C43 C44 -129.6(6) . . . . ?
C49 C48 C43 C36 102.8(5) . . . . ?
C49 C48 C51 C53 -70.2(6) . . . . ?
C49 C48 C51 C52 36.1(5) . . . . ?
C49 C50 C54 O43 47.5(7) . . . . ?
C49 C50 C54 C53 -68.7(5) . . . . ?
C49 C50 C52 C51 48.9(4) . . . . ?
C46 C42 C37 O34 -172.5(4) . . . . ?
C46 C42 C37 C35 -63.7(6) . . . . ?
C46 C42 C37 C38 66.3(6) . . . . ?
C46 C42 C43 C48 -124.6(5) . . . . ?
C46 C42 C43 C44 -5.1(7) . . . . ?
C46 C42 C43 C36 125.6(5) . . . . ?
C25 C24 C29 C30 151.4(4) . . . . ?
C25 C24 C29 C32 42.8(7) . . . . ?
C25 C24 C18 C21 67.6(5) . . . . ?
C25 C24 C18 C15 -60.9(6) . . . . ?
C25 C24 C18 C17 -155.1(4) . . . . ?
C76 C78 C77 C81 -121.4(5) . . . . ?
C76 C78 C77 C75 -1.0(4) . . . . ?
C76 C78 C77 C84 110.9(4) . . . . ?
C76 C78 C79 O52 -20.7(7) . . . . ?
C76 C78 C79 O53 160.6(5) . . . . ?
C76 C78 C83 O47 -57.4(5) . . . . ?
C76 C78 C83 C87 62.8(7) . . . . ?
C76 C78 C83 C90 -167.2(5) . . . . ?
C76 C73 C71 O46 -40.6(6) . . . . ?
C76 C73 C71 C70 73.3(5) . . . . ?
C78 C76 C75 C72 118.6(4) . . . . ?
C78 C76 C75 C77 -1.0(4) . . . . ?
C78 C76 C73 C74 -64.7(7) . . . . ?
C78 C76 C73 C71 -169.4(5) . . . . ?
C78 C77 C75 C76 1.0(4) . . . . ?
C78 C77 C75 C72 -105.1(5) . . . . ?
C78 C77 C84 O47 -37.2(5) . . . . ?
C78 C77 C84 C89 69.7(5) . . . . ?
C78 C77 C84 C85 -155.3(5) . . . . ?
C78 C83 C90 C89 70.4(6) . . . . ?
C78 C83 C90 C91 179.3(5) . . . . ?
N3 C1 C118 C117 -15.2(11) . . . . ?
N3 C1 C118 C119 170.9(8) . . . . ?
C42 C49 C48 C43 -0.9(4) . . . . ?
C42 C49 C48 C51 -118.8(4) . . . . ?
C42 C49 C50 C54 165.1(6) . . . . ?
C42 C49 C50 C52 66.7(7) . . . . ?
C42 C43 C36 O34 32.1(5) . . . . ?
C42 C43 C36 C34 -76.4(6) . . . . ?
C42 C43 C36 C40 151.5(5) . . . . ?
C9 C6 C5 C4 3.4(8) . . . . ?
C9 C8 C7 C4 3.4(10) . . . . ?
C72 C70 C71 O46 118.2(4) . . . . ?
C72 C70 C71 C73 -2.5(5) . . . . ?
C72 C74 C73 C76 -51.9(5) . . . . ?
C72 C74 C73 C71 57.6(5) . . . . ?
C24 O25 C23 C30 54.5(4) . . . . ?
C24 O25 C23 C17 -57.6(4) . . . . ?
C24 O25 C23 C27 178.2(4) . . . . ?
C24 C29 C32 C34 -179.4(6) . . . . ?
C24 C29 C32 C33 71.7(7) . . . . ?
C24 C18 C17 C19 -129.6(5) . . . . ?
C24 C18 C17 C23 3.3(4) . . . . ?
C24 C18 C17 C13 115.0(3) . . . . ?
C30 C23 C17 C19 65.4(6) . . . . ?
C30 C23 C17 C18 -75.8(5) . . . . ?
C30 C23 C17 C13 -171.8(5) . . . . ?
C30 C23 C27 O29 -34.2(9) . . . . ?
C30 C23 C27 O28 143.4(5) . . . . ?
C30 C31 C33 C32 -53.0(4) . . . . ?
C30 C29 C32 C34 72.7(5) . . . . ?
C30 C29 C32 C33 -36.2(5) . . . . ?
O35 C38 C37 O34 -23.3(6) . . . . ?
O35 C38 C37 C35 -142.6(5) . . . . ?
O35 C38 C37 C42 91.2(6) . . . . ?
C29 C24 C18 C21 -65.3(6) . . . . ?
C29 C24 C18 C15 166.2(5) . . . . ?
C29 C24 C18 C17 72.0(5) . . . . ?
C29 C32 C34 C35 -77.0(5) . . . . ?
C29 C32 C34 C36 174.6(6) . . . . ?
C29 C32 C33 C31 54.9(4) . . . . ?
C77 C78 C79 O52 -133.4(5) . . . . ?
C77 C78 C79 O53 47.9(8) . . . . ?
C77 C78 C83 O47 34.6(4) . . . . ?
C77 C78 C83 C87 154.8(5) . . . . ?
C77 C78 C83 C90 -75.3(6) . . . . ?
C77 C84 C85 O51 84.4(7) . . . . ?
C77 C84 C85 O50 -94.8(7) . . . . ?
C32 C34 C36 O34 75.0(7) . . . . ?
C32 C34 C36 C43 -178.4(6) . . . . ?
C32 C34 C36 C40 -46.2(9) . . . . ?
C69 C66 C65 C64 8.6(11) . . . . ?
C75 C76 C78 C77 1.0(4) . . . . ?
C75 C76 C78 C79 -129.4(5) . . . . ?
C75 C76 C78 C83 101.3(5) . . . . ?
C75 C76 C73 C74 34.3(5) . . . . ?
C75 C76 C73 C71 -70.4(5) . . . . ?
C75 C72 C70 O45 46.1(6) . . . . ?
C75 C72 C70 C71 -68.6(6) . . . . ?
C75 C72 C74 C73 50.3(5) . . . . ?
C75 C77 C84 O47 60.4(5) . . . . ?
C75 C77 C84 C89 167.3(4) . . . . ?
C75 C77 C84 C85 -57.7(6) . . . . ?
C15 C18 C17 C19 118.9(5) . . . . ?
C15 C18 C17 C23 -108.3(3) . . . . ?
C15 C18 C17 C13 3.4(3) . . . . ?
C15 C14 C16 C12 54.3(4) . . . . ?
C15 C13 C12 C11 -74.0(5) . . . . ?
C15 C13 C12 C16 29.0(4) . . . . ?
C163 C158 C157 C164 -0.1(5) . . . . ?
C163 C158 C157 C151 110.3(5) . . . . ?
C163 C158 C157 C161 -121.9(6) . . . . ?
C163 C158 C152 O3 -57.6(5) . . . . ?
C163 C158 C152 C150 -167.1(4) . . . . ?
C163 C158 C152 C153 62.6(7) . . . . ?
C163 C165 C169 O2 -43.6(7) . . . . ?
C163 C165 C169 C170 73.2(6) . . . . ?
C163 C165 C167 C166 -53.4(5) . . . . ?
C163 C164 C166 C170 76.7(5) . . . . ?
C163 C164 C166 C167 -29.1(5) . . . . ?
C159 C158 C157 C164 123.1(5) . . . . ?
C159 C158 C157 C151 -126.5(5) . . . . ?
C159 C158 C157 C161 1.3(8) . . . . ?
C159 C158 C152 O3 167.8(4) . . . . ?
C159 C158 C152 C150 58.3(6) . . . . ?
C159 C158 C152 C153 -72.0(7) . . . . ?
C62 N4 C61 N5 0.4(10) . . . . ?
C62 N4 C61 C60 175.9(5) . . . . ?
C62 N6 C63 N5 -2.0(11) . . . . ?
C62 N6 C63 C64 177.5(6) . . . . ?
C62 C176 C173 C172 172.8(6) . . . . ?
C62 C176 C175 C174 -175.3(6) . . . . ?
C171 C174 C175 C176 -0.4(10) . . . . ?
C158 C163 C165 C169 -168.5(5) . . . . ?
C158 C163 C165 C167 -64.2(7) . . . . ?
C158 C163 C164 C157 -0.1(5) . . . . ?
C158 C163 C164 C166 116.7(5) . . . . ?
C158 C157 C164 C163 0.1(5) . . . . ?
C158 C157 C164 C166 -102.0(5) . . . . ?
C158 C157 C151 O3 -35.5(5) . . . . ?
C158 C157 C151 C149 73.5(5) . . . . ?
C158 C157 C151 C155 -153.3(6) . . . . ?
C158 C157 C161 O10 8.1(12) . . . . ?
C158 C157 C161 O11 -176.0(6) . . . . ?
C158 C152 C150 C146 -178.6(5) . . . . ?
C158 C152 C150 C149 72.6(6) . . . . ?
C158 C152 C153 O5 76.8(6) . . . . ?
C158 C152 C153 O4 -93.4(8) . . . . ?
C34 C35 C31 C30 69.9(5) . . . . ?
C34 C35 C31 C33 -37.6(4) . . . . ?
C34 C35 C37 O34 29.6(4) . . . . ?
C34 C35 C37 C42 -76.1(5) . . . . ?
C34 C35 C37 C38 153.1(5) . . . . ?
C34 C32 C33 C31 -53.1(4) . . . . ?
C34 C36 C40 O37 148.4(7) . . . . ?
C34 C36 C40 O38 -36.6(8) . . . . ?
C33 C31 C30 C23 -79.6(6) . . . . ?
C33 C31 C30 C29 32.7(5) . . . . ?
C33 C32 C34 C35 31.8(5) . . . . ?
C33 C32 C34 C36 -76.6(7) . . . . ?
C18 C24 C29 C30 -77.0(5) . . . . ?
C18 C24 C29 C32 174.3(5) . . . . ?
C18 C15 C14 C10 163.5(5) . . . . ?
C18 C15 C14 C16 59.5(6) . . . . ?
C18 C15 C13 C17 3.3(3) . . . . ?
C18 C15 C13 C12 -115.3(4) . . . . ?
C18 C17 C13 C15 -3.4(3) . . . . ?
C18 C17 C13 C12 101.6(5) . . . . ?
C10 O24 B1 O23 -4.2(5) . . . . ?
C10 O24 B1 C9 179.0(4) . . . . ?
C10 C11 C12 C16 -38.5(5) . . . . ?
C10 C11 C12 C13 66.7(5) . . . . ?
C10 C14 C16 C12 -53.5(4) . . . . ?
C176 C173 C172 C171 5.9(9) . . . . ?
C11 O23 B1 O24 6.7(5) . . . . ?
C11 O23 B1 C9 -176.2(4) . . . . ?
C11 C10 C14 C15 -75.3(5) . . . . ?
C11 C10 C14 C16 29.7(5) . . . . ?
C87 C83 C90 C89 -159.2(5) . . . . ?
C87 C83 C90 C91 -50.3(8) . . . . ?
C79 C78 C77 C81 7.1(8) . . . . ?
C79 C78 C77 C75 127.4(5) . . . . ?
C79 C78 C77 C84 -120.7(5) . . . . ?
C79 C78 C83 O47 166.8(4) . . . . ?
C79 C78 C83 C87 -73.1(6) . . . . ?
C79 C78 C83 C90 56.9(6) . . . . ?
C48 C49 C42 C46 135.2(5) . . . . ?
C48 C49 C42 C37 -102.1(6) . . . . ?
C48 C49 C42 C43 0.9(4) . . . . ?
C48 C49 C50 C54 70.5(5) . . . . ?
C48 C49 C50 C52 -27.9(5) . . . . ?
C48 C43 C36 O34 -60.1(6) . . . . ?
C48 C43 C36 C34 -168.7(5) . . . . ?
C48 C43 C36 C40 59.3(7) . . . . ?
C48 C51 C52 C50 -51.7(5) . . . . ?
C165 C163 C158 C159 -20.2(9) . . . . ?
C165 C163 C158 C157 108.0(6) . . . . ?
C165 C163 C158 C152 -152.1(5) . . . . ?
C165 C163 C164 C157 -120.3(5) . . . . ?
C165 C163 C164 C166 -3.5(5) . . . . ?
C165 C169 C170 O1 -124.0(5) . . . . ?
C165 C169 C170 C166 -2.5(6) . . . . ?
C58 C55 C56 C57 0.9(9) . . . . ?
C58 C55 B5 O44 -168.5(5) . . . . ?
C58 C55 B5 O43 13.7(7) . . . . ?
C58 C59 C60 C61 -176.5(6) . . . . ?
C58 C59 C60 C57 0.6(10) . . . . ?
C157 C158 C152 O3 34.3(5) . . . . ?
C157 C158 C152 C150 -75.3(5) . . . . ?
C157 C158 C152 C153 154.5(5) . . . . ?
C157 C164 C166 C170 171.7(5) . . . . ?
C157 C164 C166 C167 65.8(6) . . . . ?
C157 C151 C155 O6 80.7(9) . . . . ?
C157 C151 C155 O7 -96.6(9) . . . . ?
C157 C161 O11 C162 164.8(10) . . . . ?
C44 C43 C36 O34 171.2(5) . . . . ?
C44 C43 C36 C34 62.7(7) . . . . ?
C44 C43 C36 C40 -69.4(7) . . . . ?
C17 C23 C30 C31 -176.4(5) . . . . ?
C17 C23 C30 C29 70.3(5) . . . . ?
C17 C23 C27 O29 94.2(7) . . . . ?
C17 C23 C27 O28 -88.2(6) . . . . ?
C17 C13 C12 C11 -171.4(6) . . . . ?
C17 C13 C12 C16 -68.4(6) . . . . ?
C70 O45 B4 O46 -6.4(6) . . . . ?
C70 O45 B4 C69 165.4(5) . . . . ?
C70 C72 C75 C76 71.4(6) . . . . ?
C70 C72 C75 C77 167.4(5) . . . . ?
C70 C72 C74 C73 -57.9(4) . . . . ?
C164 C163 C158 C159 -128.0(6) . . . . ?
C164 C163 C158 C157 0.1(5) . . . . ?
C164 C163 C158 C152 100.1(5) . . . . ?
C164 C163 C165 C169 -68.3(6) . . . . ?
C164 C163 C165 C167 36.0(5) . . . . ?
C164 C157 C151 O3 59.7(5) . . . . ?
C164 C157 C151 C149 168.7(4) . . . . ?
C164 C157 C151 C155 -58.0(7) . . . . ?
C164 C157 C161 O10 -102.0(10) . . . . ?
C164 C157 C161 O11 74.0(8) . . . . ?
C164 C166 C167 C165 51.5(5) . . . . ?
C152 O3 C151 C157 57.5(4) . . . . ?
C152 O3 C151 C149 -52.7(5) . . . . ?
C152 O3 C151 C155 -175.4(4) . . . . ?
C152 C158 C157 C164 -110.5(4) . . . . ?
C152 C158 C157 C151 -0.1(5) . . . . ?
C152 C158 C157 C161 127.7(6) . . . . ?
C37 O34 C36 C34 54.5(5) . . . . ?
C37 O34 C36 C43 -57.1(4) . . . . ?
C37 O34 C36 C40 179.3(4) . . . . ?
C37 C35 C31 C30 179.8(5) . . . . ?
C37 C35 C31 C33 72.2(6) . . . . ?
C37 C35 C34 C32 -118.5(4) . . . . ?
C37 C35 C34 C36 2.9(5) . . . . ?
C37 C42 C43 C48 112.0(4) . . . . ?
C37 C42 C43 C44 -128.5(5) . . . . ?
C37 C42 C43 C36 2.1(4) . . . . ?
C43 C42 C37 O34 -35.8(4) . . . . ?
C43 C42 C37 C35 73.0(5) . . . . ?
C43 C42 C37 C38 -157.0(5) . . . . ?
C43 C48 C51 C53 -168.9(6) . . . . ?
C43 C48 C51 C52 -62.6(7) . . . . ?
C43 C36 C40 O37 -83.3(9) . . . . ?
C43 C36 C40 O38 91.6(6) . . . . ?
C36 O34 C37 C35 -52.5(4) . . . . ?
C36 O34 C37 C42 58.4(4) . . . . ?
C36 O34 C37 C38 -177.7(4) . . . . ?
C55 C58 C59 C60 2.1(10) . . . . ?
C140 O12 C141 C144 58.2(6) . . . . ?
C140 O12 C141 C142 179.8(5) . . . . ?
C140 O12 C141 C135 -55.1(5) . . . . ?
C140 C145 C144 C147 -116.8(6) . . . . ?
C140 C145 C144 C141 8.9(8) . . . . ?
C140 C134 C135 C141 5.5(7) . . . . ?
C140 C134 C135 C133 113.8(6) . . . . ?
C140 C134 C135 C138 -119.7(8) . . . . ?
C140 C134 C136 O19 82.5(11) . . . . ?
C140 C134 C136 O20 -62.8(11) . . . . ?
C14 C15 C18 C21 28.5(7) . . . . ?
C14 C15 C18 C24 151.5(5) . . . . ?
C14 C15 C18 C17 -108.7(5) . . . . ?
C14 C15 C13 C17 123.0(4) . . . . ?
C14 C15 C13 C12 4.4(4) . . . . ?
C14 C10 C11 O23 127.6(4) . . . . ?
C14 C10 C11 C12 5.7(5) . . . . ?
C14 C16 C12 C11 57.3(4) . . . . ?
C14 C16 C12 C13 -51.2(4) . . . . ?
C83 O47 C84 C77 59.0(4) . . . . ?
C83 O47 C84 C89 -52.3(5) . . . . ?
C83 O47 C84 C85 -175.8(4) . . . . ?
C83 C78 C77 C81 129.2(5) . . . . ?
C83 C78 C77 C75 -110.4(4) . . . . ?
C83 C78 C77 C84 1.5(5) . . . . ?
C83 C78 C79 O52 108.6(5) . . . . ?
C83 C78 C79 O53 -70.1(7) . . . . ?
C83 C90 C89 C84 5.1(6) . . . . ?
C83 C90 C89 C92 128.7(5) . . . . ?
C83 C90 C91 C95 171.1(5) . . . . ?
C83 C90 C91 C93 -81.4(6) . . . . ?
C90 C89 C84 O47 29.4(6) . . . . ?
C90 C89 C84 C77 -74.5(5) . . . . ?
C90 C89 C84 C85 148.8(5) . . . . ?
C90 C89 C92 C93 -40.1(6) . . . . ?
C90 C89 C92 C94 70.6(5) . . . . ?
C90 C91 C93 C92 -52.2(5) . . . . ?
C53 O44 B5 O43 6.0(5) . . . . ?
C53 O44 B5 C55 -172.1(4) . . . . ?
C53 C51 C52 C50 58.6(4) . . . . ?
C27 C23 C30 C31 -43.8(7) . . . . ?
C27 C23 C30 C29 -157.1(5) . . . . ?
C27 C23 C17 C19 -66.0(6) . . . . ?
C27 C23 C17 C18 152.8(5) . . . . ?
C27 C23 C17 C13 56.8(7) . . . . ?
C169 O2 B6 O1 7.6(5) . . . . ?
C169 O2 B6 C171 -173.9(4) . . . . ?
C169 C165 C167 C166 55.1(5) . . . . ?
C169 C170 C166 C164 -71.6(5) . . . . ?
C169 C170 C166 C167 36.0(6) . . . . ?
C50 C49 C42 C46 30.4(8) . . . . ?
C50 C49 C42 C37 153.1(6) . . . . ?
C50 C49 C42 C43 -103.9(6) . . . . ?
C50 C49 C48 C43 115.3(4) . . . . ?
C50 C49 C48 C51 -2.6(5) . . . . ?
C54 O43 B5 O44 -5.1(5) . . . . ?
C54 O43 B5 C55 172.8(4) . . . . ?
C54 C53 C51 C48 73.5(6) . . . . ?
C54 C53 C51 C52 -36.1(5) . . . . ?
C54 C50 C52 C51 -57.4(4) . . . . ?
C100 C98 C95 C91 38.1(8) . . . . ?
C100 C98 C95 C94 143.2(6) . . . . ?
C100 C98 C102 C108 -55.6(7) . . . . ?
C100 C98 C102 C106 77.9(6) . . . . ?
C100 C98 C102 C103 -149.0(5) . . . . ?
C89 C90 C91 C95 -79.5(5) . . . . ?
C89 C90 C91 C93 28.0(6) . . . . ?
C89 C84 C85 O51 -143.6(5) . . . . ?
C89 C84 C85 O50 37.2(9) . . . . ?
C89 C92 C94 C95 -74.3(5) . . . . ?
C89 C92 C94 C97 173.2(4) . . . . ?
C146 C148 C147 C149 56.4(5) . . . . ?
C146 C148 C147 C144 -49.1(6) . . . . ?
C146 C145 C144 C147 5.1(7) . . . . ?
C146 C145 C144 C141 130.8(7) . . . . ?
C149 C151 C155 O6 -149.9(7) . . . . ?
C149 C151 C155 O7 32.8(11) . . . . ?
C149 C147 C144 C145 -77.2(6) . . . . ?
C149 C147 C144 C141 168.9(6) . . . . ?
C13 C15 C18 C21 133.8(5) . . . . ?
C13 C15 C18 C24 -103.2(5) . . . . ?
C13 C15 C18 C17 -3.4(3) . . . . ?
C13 C15 C14 C10 67.4(5) . . . . ?
C13 C15 C14 C16 -36.6(4) . . . . ?
C59 C58 C55 C56 -2.7(8) . . . . ?
C59 C58 C55 B5 -178.2(5) . . . . ?
C98 O56 C97 C103 -57.0(5) . . . . ?
C98 O56 C97 C94 51.5(7) . . . . ?
C98 O56 C97 C99 179.5(6) . . . . ?
C98 C95 C91 C90 179.1(5) . . . . ?
C98 C95 C91 C93 71.1(6) . . . . ?
C98 C95 C94 C92 -118.6(5) . . . . ?
C98 C95 C94 C97 5.3(6) . . . . ?
C98 C102 C103 C109 113.4(5) . . . . ?
C98 C102 C103 C97 2.8(5) . . . . ?
C98 C102 C103 C104 -117.8(6) . . . . ?
C108 C102 C103 C109 -0.7(5) . . . . ?
C108 C102 C103 C97 -111.3(5) . . . . ?
C108 C102 C103 C104 128.0(6) . . . . ?
C108 C111 C113 O66 38.8(8) . . . . ?
C108 C111 C113 C114 -69.4(6) . . . . ?
C108 C111 C112 C110 49.8(6) . . . . ?
C108 C109 C110 C114 -69.1(7) . . . . ?
C108 C109 C110 C112 33.9(6) . . . . ?
C148 C146 C150 C152 -78.7(6) . . . . ?
C148 C146 C150 C149 28.7(6) . . . . ?
C148 C146 C145 C140 72.1(6) . . . . ?
C148 C146 C145 C144 -37.6(6) . . . . ?
C148 C147 C144 C145 27.8(7) . . . . ?
C148 C147 C144 C141 -86.2(7) . . . . ?
C61 N4 C62 N6 1.7(10) . . . . ?
C61 N4 C62 C176 174.2(6) . . . . ?
C61 N5 C63 N6 3.7(11) . . . . ?
C61 N5 C63 C64 -175.9(6) . . . . ?
C95 C98 C102 C108 168.5(5) . . . . ?
C95 C98 C102 C106 -58.0(5) . . . . ?
C95 C98 C102 C103 75.0(5) . . . . ?
C95 C91 C93 C92 53.1(5) . . . . ?
C95 C94 C97 O56 -34.4(7) . . . . ?
C95 C94 C97 C103 68.6(5) . . . . ?
C95 C94 C97 C99 -164.1(8) . . . . ?
C84 O47 C83 C78 -59.7(4) . . . . ?
C84 O47 C83 C87 178.8(4) . . . . ?
C84 O47 C83 C90 57.1(4) . . . . ?
C84 C77 C75 C76 -104.2(5) . . . . ?
C84 C77 C75 C72 149.7(5) . . . . ?
C84 C89 C92 C93 71.3(6) . . . . ?
C84 C89 C92 C94 -178.0(4) . . . . ?
C106 C102 C103 C109 -118.9(6) . . . . ?
C106 C102 C103 C97 130.5(6) . . . . ?
C106 C102 C103 C104 9.8(9) . . . . ?
C150 C152 C153 O5 -52.4(7) . . . . ?
C150 C152 C153 O4 137.5(7) . . . . ?
C150 C146 C148 C147 -52.1(5) . . . . ?
C150 C146 C145 C140 179.8(4) . . . . ?
C150 C146 C145 C144 70.1(5) . . . . ?
C150 C149 C151 O3 30.5(6) . . . . ?
C150 C149 C151 C157 -76.0(5) . . . . ?
C150 C149 C151 C155 147.9(6) . . . . ?
C150 C149 C147 C148 -39.3(6) . . . . ?
C150 C149 C147 C144 66.4(6) . . . . ?
C151 O3 C152 C158 -58.6(5) . . . . ?
C151 O3 C152 C150 55.7(5) . . . . ?
C151 O3 C152 C153 176.1(4) . . . . ?
C151 C157 C164 C163 -103.4(5) . . . . ?
C151 C157 C164 C166 154.5(5) . . . . ?
C151 C157 C161 O10 132.0(10) . . . . ?
C151 C157 C161 O11 -52.1(7) . . . . ?
C151 C149 C150 C152 3.8(6) . . . . ?
C151 C149 C150 C146 -117.1(5) . . . . ?
C151 C149 C147 C148 73.0(6) . . . . ?
C151 C149 C147 C144 178.7(5) . . . . ?
C51 C48 C43 C42 106.3(6) . . . . ?
C51 C48 C43 C44 -24.1(9) . . . . ?
C51 C48 C43 C36 -151.7(6) . . . . ?
C51 C53 C54 O43 -121.8(4) . . . . ?
C51 C53 C54 C50 -2.5(5) . . . . ?
C170 O1 B6 O2 -7.3(6) . . . . ?
C170 O1 B6 C171 174.2(4) . . . . ?
C170 C166 C167 C165 -58.2(6) . . . . ?
C74 C72 C75 C76 -30.9(5) . . . . ?
C74 C72 C75 C77 65.1(6) . . . . ?
C74 C72 C70 O45 152.8(5) . . . . ?
C74 C72 C70 C71 38.0(5) . . . . ?
C74 C73 C71 O46 -147.7(5) . . . . ?
C74 C73 C71 C70 -33.8(5) . . . . ?
C73 C76 C78 C77 106.2(6) . . . . ?
C73 C76 C78 C79 -24.1(8) . . . . ?
C73 C76 C78 C83 -153.5(5) . . . . ?
C73 C76 C75 C72 -2.2(5) . . . . ?
C73 C76 C75 C77 -121.8(4) . . . . ?
C60 C57 C56 C55 1.7(10) . . . . ?
C102 C98 C95 C91 172.6(5) . . . . ?
C102 C98 C95 C94 -82.3(5) . . . . ?
C102 C108 C111 C113 171.5(4) . . . . ?
C102 C108 C111 C112 66.4(6) . . . . ?
C102 C108 C109 C103 -0.7(5) . . . . ?
C102 C108 C109 C110 -119.3(5) . . . . ?
C102 C103 C109 C108 0.7(5) . . . . ?
C102 C103 C109 C110 108.5(6) . . . . ?
C102 C103 C97 O56 31.2(5) . . . . ?
C102 C103 C97 C94 -75.9(5) . . . . ?
C102 C103 C97 C99 156.8(7) . . . . ?
C102 C103 C104 O63 26.4(11) . . . . ?
C102 C103 C104 O61 -148.5(7) . . . . ?
C173 C176 C175 C174 6.9(10) . . . . ?
C143 C140 C145 C146 39.1(7) . . . . ?
C143 C140 C145 C144 149.4(6) . . . . ?
C143 C140 C134 C132 -74.3(8) . . . . ?
C143 C140 C134 C135 -164.6(6) . . . . ?
C143 C140 C134 C136 48.7(9) . . . . ?
C145 C140 C143 O16 44.5(9) . . . . ?
C145 C140 C143 O15 -143.5(7) . . . . ?
C145 C140 C134 C132 158.2(6) . . . . ?
C145 C140 C134 C135 67.9(6) . . . . ?
C145 C140 C134 C136 -78.8(8) . . . . ?
C145 C146 C148 C147 53.5(5) . . . . ?
C145 C146 C150 C152 174.1(5) . . . . ?
C145 C146 C150 C149 -78.5(5) . . . . ?
C145 C144 C141 O12 -40.0(8) . . . . ?
C145 C144 C141 C142 -151.9(10) . . . . ?
C145 C144 C141 C135 67.4(8) . . . . ?
C6 C9 B1 O24 6.0(7) . . . . ?
C6 C9 B1 O23 -170.6(4) . . . . ?
C6 C9 C8 C7 0.0(9) . . . . ?
C3 N1 C2 N3 1.4(11) . . . . ?
C3 N1 C2 C121 180.0(6) . . . . ?
C3 N2 C1 N3 8.4(11) . . . . ?
C3 N2 C1 C118 177.8(6) . . . . ?
C3 C4 C5 C6 178.2(5) . . . . ?
C3 C4 C7 C8 178.6(6) . . . . ?
C111 C108 C102 C98 156.2(5) . . . . ?
C111 C108 C102 C106 22.7(6) . . . . ?
C111 C108 C102 C103 -102.9(5) . . . . ?
C111 C108 C109 C103 116.3(5) . . . . ?
C111 C108 C109 C110 -2.2(6) . . . . ?
C111 C113 C114 O67 117.9(6) . . . . ?
C111 C113 C114 C110 -4.1(7) . . . . ?
C111 C112 C110 C109 -49.5(5) . . . . ?
C111 C112 C110 C114 60.3(5) . . . . ?
C167 C165 C169 O2 -149.5(5) . . . . ?
C167 C165 C169 C170 -32.8(6) . . . . ?
B1 O24 C10 C11 0.0(4) . . . . ?
B1 O24 C10 C14 -114.1(5) . . . . ?
B1 O23 C11 C10 -6.2(4) . . . . ?
B1 O23 C11 C12 108.7(6) . . . . ?
B1 C9 C6 C5 -178.5(5) . . . . ?
B1 C9 C8 C7 174.9(5) . . . . ?
C71 O46 B4 O45 6.2(6) . . . . ?
C71 O46 B4 C69 -165.6(5) . . . . ?
C63 N6 C62 N4 -1.0(9) . . . . ?
C63 N6 C62 C176 -173.5(6) . . . . ?
C63 N5 C61 N4 -2.8(10) . . . . ?
C63 N5 C61 C60 -178.5(6) . . . . ?
C56 C55 B5 O44 16.2(7) . . . . ?
C56 C55 B5 O43 -161.7(5) . . . . ?
C56 C57 C60 C59 -2.4(10) . . . . ?
C56 C57 C60 C61 174.8(6) . . . . ?
C172 C171 C174 C175 -3.3(8) . . . . ?
C172 C171 B6 O1 -170.4(5) . . . . ?
C172 C171 B6 O2 11.2(7) . . . . ?
C1 N2 C3 N1 -8.4(10) . . . . ?
C1 N2 C3 C4 174.0(6) . . . . ?
C1 N3 C2 N1 -1.4(11) . . . . ?
C1 N3 C2 C121 179.9(7) . . . . ?
C1 C118 C117 C116 -179.4(7) . . . . ?
C1 C118 C119 C120 179.3(7) . . . . ?
C115 C120 C119 C118 -3.7(11) . . . . ?
C91 C90 C89 C84 -116.4(5) . . . . ?
C91 C90 C89 C92 7.2(6) . . . . ?
C91 C95 C94 C92 0.0(5) . . . . ?
C91 C95 C94 C97 123.9(5) . . . . ?
C91 C93 C92 C89 56.7(6) . . . . ?
C91 C93 C92 C94 -54.4(5) . . . . ?
C5 C4 C3 N1 10.7(9) . . . . ?
C5 C4 C3 N2 -171.6(6) . . . . ?
C5 C4 C7 C8 -3.4(9) . . . . ?
C153 C152 C150 C146 -45.6(7) . . . . ?
C153 C152 C150 C149 -154.4(5) . . . . ?
C93 C92 C94 C95 33.6(6) . . . . ?
C93 C92 C94 C97 -78.8(6) . . . . ?
C103 C109 C110 C114 -168.1(6) . . . . ?
C103 C109 C110 C112 -65.0(6) . . . . ?
C103 C97 C99 O59 -99.3(12) . . . . ?
C103 C97 C99 O60 68.7(9) . . . . ?
C20 O33 C19 O32 4.2(7) . . . . ?
C20 O33 C19 C17 -176.2(4) . . . . ?
C174 C171 C172 C173 0.7(8) . . . . ?
C174 C171 B6 O1 10.6(7) . . . . ?
C174 C171 B6 O2 -167.7(5) . . . . ?
C66 C69 C68 C67 8.4(9) . . . . ?
C66 C69 B4 O45 0.6(9) . . . . ?
C66 C69 B4 O46 171.5(6) . . . . ?
C66 C65 C64 C63 -179.0(7) . . . . ?
C66 C65 C64 C67 -6.5(10) . . . . ?
C52 C50 C54 O43 151.9(5) . . . . ?
C52 C50 C54 C53 35.7(5) . . . . ?
C92 C89 C84 O47 -82.7(5) . . . . ?
C92 C89 C84 C77 173.4(4) . . . . ?
C92 C89 C84 C85 36.7(7) . . . . ?
C92 C94 C97 O56 78.3(7) . . . . ?
C92 C94 C97 C103 -178.8(4) . . . . ?
C92 C94 C97 C99 -51.5(9) . . . . ?
C161 C157 C164 C163 129.6(6) . . . . ?
C161 C157 C164 C166 27.5(8) . . . . ?
C161 C157 C151 O3 -171.3(5) . . . . ?
C161 C157 C151 C149 -62.3(6) . . . . ?
C161 C157 C151 C155 71.0(7) . . . . ?
C175 C176 C173 C172 -9.4(9) . . . . ?
C8 C9 C6 C5 -3.5(8) . . . . ?
C8 C9 B1 O24 -168.8(6) . . . . ?
C8 C9 B1 O23 14.7(8) . . . . ?
C109 C108 C102 C98 -100.2(5) . . . . ?
C109 C108 C102 C106 126.3(5) . . . . ?
C109 C108 C102 C103 0.7(5) . . . . ?
C109 C108 C111 C113 74.5(6) . . . . ?
C109 C108 C111 C112 -30.7(6) . . . . ?
C109 C103 C97 O56 -62.3(5) . . . . ?
C109 C103 C97 C94 -169.4(4) . . . . ?
C109 C103 C97 C99 63.3(7) . . . . ?
C109 C103 C104 O63 142.0(8) . . . . ?
C109 C103 C104 O61 -32.9(11) . . . . ?
C125 C126 C124 C123 -1.1(11) . . . . ?
C125 C126 B2 O21 2.3(9) . . . . ?
C125 C126 B2 O22 175.5(6) . . . . ?
C132 C134 C135 C141 -108.0(6) . . . . ?
C132 C134 C135 C133 0.2(6) . . . . ?
C132 C134 C135 C138 126.8(8) . . . . ?
C132 C134 C136 O19 -150.1(9) . . . . ?
C132 C134 C136 O20 64.6(9) . . . . ?
C132 C129 C131 C130 49.9(6) . . . . ?
C132 C133 C130 C128 -76.2(10) . . . . ?
C132 C133 C130 C131 29.2(8) . . . . ?
C132 C133 C135 C134 -0.2(7) . . . . ?
C132 C133 C135 C141 99.6(7) . . . . ?
C132 C133 C135 C138 -128.0(9) . . . . ?
C121 C123 C124 C126 0.9(11) . . . . ?
C7 C4 C3 N1 -171.3(6) . . . . ?
C7 C4 C3 N2 6.4(9) . . . . ?
C7 C4 C5 C6 0.0(8) . . . . ?
C94 C95 C91 C90 74.6(5) . . . . ?
C94 C95 C91 C93 -33.4(5) . . . . ?
C94 C97 C99 O59 138.1(9) . . . . ?
C94 C97 C99 O60 -53.8(11) . . . . ?
C126 C125 C122 C121 2.5(10) . . . . ?
C2 N1 C3 N2 3.9(10) . . . . ?
C2 N1 C3 C4 -178.6(6) . . . . ?
C2 N3 C1 N2 -3.8(12) . . . . ?
C2 N3 C1 C118 -173.3(7) . . . . ?
C2 C121 C122 C125 -177.6(6) . . . . ?
C2 C121 C123 C124 175.9(7) . . . . ?
C113 O66 B3 O67 -0.9(7) . . . . ?
C113 O66 B3 C115 -180.0(6) . . . . ?
C113 C111 C112 C110 -63.8(6) . . . . ?
C113 C114 C110 C109 72.2(7) . . . . ?
C113 C114 C110 C112 -34.7(6) . . . . ?
C147 C149 C150 C152 127.9(5) . . . . ?
C147 C149 C150 C146 6.9(6) . . . . ?
C147 C149 C151 O3 -82.1(6) . . . . ?
C147 C149 C151 C157 171.5(5) . . . . ?
C147 C149 C151 C155 35.3(8) . . . . ?
C147 C144 C141 O12 75.9(7) . . . . ?
C147 C144 C141 C142 -36.1(13) . . . . ?
C147 C144 C141 C135 -176.7(6) . . . . ?
C47 O39 C46 O40 -7.0(7) . . . . ?
C47 O39 C46 C42 170.2(4) . . . . ?
C68 C69 C66 C65 -9.3(10) . . . . ?
C68 C69 B4 O45 -171.0(6) . . . . ?
C68 C69 B4 O46 -0.1(9) . . . . ?
C68 C67 C64 C63 178.5(6) . . . . ?
C68 C67 C64 C65 5.7(10) . . . . ?
C64 C67 C68 C69 -7.0(10) . . . . ?
O10 C161 O11 C162 -18.9(15) . . . . ?
C97 O56 C98 C100 -176.4(4) . . . . ?
C97 O56 C98 C95 -48.6(5) . . . . ?
C97 O56 C98 C102 61.5(5) . . . . ?
C97 C103 C109 C108 102.2(5) . . . . ?
C97 C103 C109 C110 -150.0(5) . . . . ?
C97 C103 C104 O63 -91.9(9) . . . . ?
C97 C103 C104 O61 93.1(8) . . . . ?
C127 O21 B2 O22 -7.6(6) . . . . ?
C127 O21 B2 C126 166.1(6) . . . . ?
C127 C129 C131 C130 -56.0(6) . . . . ?
C127 C128 C130 C133 67.9(10) . . . . ?
C127 C128 C130 C131 -40.1(8) . . . . ?
C118 C117 C116 C115 3.3(11) . . . . ?
C122 C125 C126 C124 -0.6(10) . . . . ?
C122 C125 C126 B2 -177.5(6) . . . . ?
C122 C121 C2 N1 176.7(7) . . . . ?
C122 C121 C2 N3 -4.6(10) . . . . ?
C122 C121 C123 C124 1.0(12) . . . . ?
C101 O58 C100 O57 1.5(9) . . . . ?
C101 O58 C100 C98 -179.0(6) . . . . ?
C134 C140 C143 O16 -79.9(8) . . . . ?
C134 C140 C143 O15 92.1(8) . . . . ?
C134 C140 C145 C146 168.3(6) . . . . ?
C134 C140 C145 C144 -81.3(7) . . . . ?
C134 C132 C129 C127 171.5(7) . . . . ?
C134 C132 C129 C131 63.5(9) . . . . ?
C134 C132 C133 C130 -119.8(7) . . . . ?
C134 C132 C133 C135 0.2(7) . . . . ?
C134 C135 C138 O18 12.3(13) . . . . ?
C134 C135 C138 O17 -175.6(16) . . . . ?
C134 C136 O20 C137 168.9(8) . . . . ?
C114 O67 B3 O66 -0.8(7) . . . . ?
C114 O67 B3 C115 178.3(6) . . . . ?
C129 C132 C134 C140 150.3(7) . . . . ?
C129 C132 C134 C135 -109.0(8) . . . . ?
C129 C132 C134 C136 21.1(9) . . . . ?
C129 C132 C133 C130 -1.3(8) . . . . ?
C129 C132 C133 C135 118.7(6) . . . . ?
C129 C127 C128 O22 128.8(5) . . . . ?
C129 C127 C128 C130 9.6(9) . . . . ?
C104 C103 C109 C108 -133.6(7) . . . . ?
C104 C103 C109 C110 -25.8(10) . . . . ?
C104 C103 C97 O56 165.9(5) . . . . ?
C104 C103 C97 C94 58.8(6) . . . . ?
C104 C103 C97 C99 -68.5(8) . . . . ?
C117 C118 C119 C120 6.0(13) . . . . ?
C123 C121 C2 N1 1.6(10) . . . . ?
C123 C121 C2 N3 -179.7(7) . . . . ?
C123 C121 C122 C125 -2.7(11) . . . . ?
C112 C111 C113 O66 149.8(7) . . . . ?
C112 C111 C113 C114 41.6(7) . . . . ?
C124 C126 B2 O21 -174.4(6) . . . . ?
C124 C126 B2 O22 -1.2(10) . . . . ?
C120 C115 C116 C117 -1.4(11) . . . . ?
C120 C115 B3 O67 -164.5(7) . . . . ?
C120 C115 B3 O66 14.5(10) . . . . ?
C119 C118 C117 C116 -6.0(13) . . . . ?
C160 O168 C159 O9 -6.5(9) . . . . ?
C160 O168 C159 C158 -177.9(5) . . . . ?
B5 O44 C53 C54 -4.0(4) . . . . ?
B5 O44 C53 C51 110.7(6) . . . . ?
B5 O43 C54 C53 2.1(5) . . . . ?
B5 O43 C54 C50 -112.2(5) . . . . ?
B5 C55 C56 C57 176.2(5) . . . . ?
B6 O1 C170 C169 3.8(5) . . . . ?
B6 O1 C170 C166 -106.6(6) . . . . ?
B6 O2 C169 C165 110.9(5) . . . . ?
B6 O2 C169 C170 -4.6(5) . . . . ?
B6 C171 C172 C173 -178.2(5) . . . . ?
B6 C171 C174 C175 175.6(5) . . . . ?
C144 C141 C142 O13 144.3(14) . . . . ?
C144 C141 C142 O14 -68.8(12) . . . . ?
C144 C141 C135 C134 -78.9(7) . . . . ?
C144 C141 C135 C133 -172.4(6) . . . . ?
C144 C141 C135 C138 51.8(10) . . . . ?
C22 O30 C21 O31 -7.3(8) . . . . ?
C22 O30 C21 C18 171.6(5) . . . . ?
C80 O52 C79 O53 10.4(8) . . . . ?
C80 O52 C79 C78 -168.4(5) . . . . ?
C116 C115 C120 C119 1.6(11) . . . . ?
C116 C115 B3 O67 12.7(10) . . . . ?
C116 C115 B3 O66 -168.3(6) . . . . ?
B4 O45 C70 C72 -109.7(5) . . . . ?
B4 O45 C70 C71 4.0(5) . . . . ?
B4 O46 C71 C70 -3.3(5) . . . . ?
B4 O46 C71 C73 109.4(6) . . . . ?
B4 C69 C66 C65 178.9(6) . . . . ?
B4 C69 C68 C67 -179.7(6) . . . . ?
B2 O21 C127 C129 -113.8(7) . . . . ?
B2 O21 C127 C128 3.4(6) . . . . ?
B2 O22 C128 C127 -5.6(6) . . . . ?
B2 O22 C128 C130 101.9(8) . . . . ?
B2 C126 C124 C123 175.6(7) . . . . ?
C107 O65 C106 O64 2.5(9) . . . . ?
C107 O65 C106 C102 -172.8(5) . . . . ?
C26 O26 C25 O27 -5.8(8) . . . . ?
C26 O26 C25 C24 175.8(5) . . . . ?
C128 O22 B2 O21 8.7(7) . . . . ?
C128 O22 B2 C126 -165.1(6) . . . . ?
C128 C127 C129 C132 -76.1(8) . . . . ?
C128 C127 C129 C131 35.8(9) . . . . ?
C128 C130 C131 C129 64.5(7) . . . . ?
C82 O54 C81 O55 1.1(9) . . . . ?
C82 O54 C81 C77 -177.0(5) . . . . ?
B3 O67 C114 C113 2.0(6) . . . . ?
B3 O67 C114 C110 113.4(6) . . . . ?
B3 O66 C113 C111 -109.3(7) . . . . ?
B3 O66 C113 C114 1.8(6) . . . . ?
B3 C115 C120 C119 178.8(6) . . . . ?
B3 C115 C116 C117 -178.6(6) . . . . ?
C141 O12 C140 C143 -173.9(5) . . . . ?
C141 O12 C140 C145 -51.2(5) . . . . ?
C141 O12 C140 C134 59.9(5) . . . . ?
C141 C135 C138 O18 -106.1(10) . . . . ?
C141 C135 C138 O17 66.0(19) . . . . ?
C133 C132 C134 C140 -100.9(7) . . . . ?
C133 C132 C134 C135 -0.2(7) . . . . ?
C133 C132 C134 C136 129.9(7) . . . . ?
C133 C132 C129 C127 70.6(8) . . . . ?
C133 C132 C129 C131 -37.4(8) . . . . ?
C133 C130 C131 C129 -50.4(7) . . . . ?
C133 C135 C138 O18 124.0(10) . . . . ?
C133 C135 C138 O17 -64(2) . . . . ?
C130 C133 C135 C134 104.2(9) . . . . ?
C130 C133 C135 C141 -155.9(8) . . . . ?
C130 C133 C135 C138 -23.5(13) . . . . ?
C41 O38 C40 O37 5.1(11) . . . . ?
C41 O38 C40 C36 -170.2(7) . . . . ?
C142 C141 C135 C134 141.9(9) . . . . ?
C142 C141 C135 C133 48.5(11) . . . . ?
C142 C141 C135 C138 -87.4(12) . . . . ?
C135 C134 C136 O19 -53.0(11) . . . . ?
C135 C134 C136 O20 161.7(7) . . . . ?
C135 C141 C142 O13 -79(2) . . . . ?
C135 C141 C142 O14 67.6(10) . . . . ?
C135 C133 C130 C128 -174.6(8) . . . . ?
C135 C133 C130 C131 -69.3(9) . . . . ?
C135 C138 O18 C139 -163.1(9) . . . . ?
C86 O51 C85 O50 -2.3(11) . . . . ?
C86 O51 C85 C84 178.5(7) . . . . ?
C88 O48 C87 O49 1.1(12) . . . . ?
C88 O48 C87 C83 -180.0(8) . . . . ?
C45 O42 C44 O41 -10.6(10) . . . . ?
C45 O42 C44 C43 -179.0(5) . . . . ?
C154 O5 C153 O4 -8.4(11) . . . . ?
C154 O5 C153 C152 -178.1(7) . . . . ?
C28 O28 C27 O29 0.2(10) . . . . ?
C28 O28 C27 C23 -177.4(7) . . . . ?
C156 O6 C155 C151 176.3(9) . . . . ?
C156 O6 C155 O7 -6.4(17) . . . . ?
C105 O61 C104 O63 19.6(17) . . . . ?
C105 O61 C104 C103 -165.4(12) . . . . ?
C39 O35 C38 O36 10.5(11) . . . . ?
C39 O35 C38 C37 -169.6(9) . . . . ?
C136 C134 C135 C141 145.8(7) . . . . ?
C136 C134 C135 C133 -105.9(8) . . . . ?
C136 C134 C135 C138 20.6(11) . . . . ?
O19 C136 O20 C137 28.4(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.922 -0.773 -0.006 22614.5 3405.9 '61 CHCl3'
