#------------------------------------------------------------------------------
#$Date: 2026-06-26 01:53:01 +0200 (Fri 26 de Jun de 2026) $
#$Revision: 306655 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721167.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_7721167
loop_
_publ_author_name
'Xiao, Yijun'
'Wang, Zhantao'
'Wang, Ning'
'Fu, Fan'
'Zhong, Wanying'
'Li, Zhengguang'
'Jiang, Zhilong'
'Wang, Jun'
'Wang, Pingshan'
'Chen, Mingzhao'
_publ_section_title
;
 Distorted Octahedral Supramolecular Cages Based on spirobiindane with
 Enhanced Emission
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01222A
_journal_year                    2026
_chemical_formula_moiety         'C105 H76 N12, 2(C H4 O)'
_chemical_formula_sum            'C107 H84 N12 O2'
_chemical_formula_weight         1569.86
_chemical_name_systematic        SBF-TPY
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.790(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5396(6)
_cell_length_b                   25.3704(10)
_cell_length_c                   20.1594(8)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      42.83
_cell_measurement_theta_min      2.79
_cell_volume                     8399.9(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            135048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.079
_diffrn_reflns_theta_min         2.340
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0955P)²+9.6163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11222
_reflns_number_total             17030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01222a2.cif
_cod_data_source_block           wang_2_0m
_cod_database_code               7721167
_shelx_shelxl_version_number     2019/3
_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   0.890
_shelx_estimated_absorpt_t_min   0.877
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O114-C1A = O1-C52
 1.43 with sigma of 0.01
 O114-C1A = O2-C3
 1.43 with sigma of 0.002
 O2-C3 \\sim O28-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim O28 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C52 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C52: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O114 \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O2)=Sof(H2A)=Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=1-FVAR(1)
 Sof(O28)=Sof(H28)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Sof(O114)=Sof(H114)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(O1)=Sof(H1A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C46(H46A,H46B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C13(H13), C18(H18), C21(H21),
 C22(H22), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
  C36(H36), C38(H38), C43(H43), C50(H50), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65),
  C66(H66), C68(H68), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
 C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C87(H87), C88(H88),
  C90(H90), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101),
 C102(H102), C103(H103), C104(H104), C106(H106), C107(H107), C108(H108),
 C109(H109)
6.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C52(H52A,H52B,H52C), C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF), C1A(H1AA,
 H1AB,H1AC)
6.d Idealised tetrahedral OH refined as rotating group:
 O114(H114), O28(H28), O2(H2A), O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.12809(19) 0.78764(11) 0.92725(14) 0.0457(7) Uani 1 1 d . . . . .
N2 N 0.11174(17) 0.92861(10) 0.93416(12) 0.0357(6) Uani 1 1 d . . . . .
N3 N 0.68360(18) 0.67909(11) 0.00287(14) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.35320(18) 0.49511(11) 0.45997(14) 0.0414(7) Uani 1 1 d . . . . .
N5 N 0.27035(19) 0.44864(11) 0.29844(15) 0.0466(7) Uani 1 1 d . . . . .
N6 N 0.69106(17) 0.88610(10) 0.71744(13) 0.0376(6) Uani 1 1 d . . . . .
N7 N 0.75158(18) 0.94403(11) 0.56762(15) 0.0453(7) Uani 1 1 d . . . . .
N8 N 0.0643(2) 1.06166(11) 0.88148(14) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.1638(2) 0.75193(14) 1.03721(19) 0.0452(9) Uani 1 1 d . . . . .
H1 H 0.175355 0.721827 1.064734 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1424(2) 0.74659(14) 0.96882(19) 0.0499(9) Uani 1 1 d . . . . .
H2 H 0.137675 0.712050 0.950562 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1360(2) 0.83612(13) 0.95452(16) 0.0347(7) Uani 1 1 d . . . . .
C4 C 0.12422(19) 0.88159(12) 0.90718(15) 0.0335(7) Uani 1 1 d . . . . .
C5 C 0.1298(2) 0.87430(13) 0.83972(15) 0.0345(7) Uani 1 1 d . . . . .
H5 H 0.139163 0.840160 0.822856 0.041 Uiso 1 1 calc R U . . .
C6 C 0.12138(19) 0.91743(13) 0.79705(15) 0.0340(7) Uani 1 1 d . . . . .
C7 C 0.13093(19) 0.91196(12) 0.72502(15) 0.0329(7) Uani 1 1 d . . . . .
C8 C 0.0977(2) 0.86990(13) 0.68760(15) 0.0359(7) Uani 1 1 d . . . . .
H8 H 0.070853 0.842531 0.708617 0.043 Uiso 1 1 calc R U . . .
C9 C 0.10316(19) 0.86747(13) 0.61995(16) 0.0352(7) Uani 1 1 d . . . . .
H9 H 0.077610 0.839212 0.594613 0.042 Uiso 1 1 calc R U . . .
C10 C 0.14507(19) 0.90528(12) 0.58808(14) 0.0303(7) Uani 1 1 d . . . . .
C11 C 0.14822(19) 0.90327(12) 0.51425(14) 0.0302(7) Uani 1 1 d . . . . .
C12 C 0.22231(19) 0.90808(12) 0.48642(15) 0.0317(7) Uani 1 1 d . . . . .
C13 C 0.2201(2) 0.91038(12) 0.41699(15) 0.0325(7) Uani 1 1 d . . . . .
H13 H 0.269286 0.914970 0.397622 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1473(2) 0.90606(12) 0.37627(14) 0.0324(7) Uani 1 1 d . . . . .
C15 C 0.1345(2) 0.90579(13) 0.30039(15) 0.0367(8) Uani 1 1 d . . . . .
C16 C 0.1975(2) 0.87178(12) 0.27247(14) 0.0336(7) Uani 1 1 d . . . . .
C17 C 0.2372(2) 0.89797(12) 0.22533(14) 0.0326(7) Uani 1 1 d . . . . .
C18 C 0.2993(2) 0.87264(12) 0.19732(15) 0.0340(7) Uani 1 1 d . . . . .
H18 H 0.325295 0.890069 0.163903 0.041 Uiso 1 1 calc R U . . .
C19 C 0.32425(19) 0.82200(12) 0.21745(15) 0.0322(7) Uani 1 1 d . . . . .
C20 C 0.39132(19) 0.79768(12) 0.18538(15) 0.0335(7) Uani 1 1 d . . . . .
C21 C 0.3862(2) 0.79874(13) 0.11560(16) 0.0374(8) Uani 1 1 d . . . . .
H21 H 0.340926 0.815128 0.090402 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4465(2) 0.77615(13) 0.08305(16) 0.0395(8) Uani 1 1 d . . . . .
H22 H 0.441353 0.776376 0.035610 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5145(2) 0.75317(13) 0.11841(16) 0.0357(7) Uani 1 1 d . . . . .
C24 C 0.5752(2) 0.72701(13) 0.08108(16) 0.0367(8) Uani 1 1 d . . . . .
C25 C 0.6583(2) 0.72991(12) 0.09903(17) 0.0366(7) Uani 1 1 d . . . . .
H25 H 0.679326 0.747276 0.139134 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7110(2) 0.70734(13) 0.05823(16) 0.0389(8) Uani 1 1 d . . . . .
C27 C 0.7995(2) 0.71615(13) 0.07231(18) 0.0406(8) Uani 1 1 d . . . . .
N28 N 0.82748(18) 0.73317(12) 0.13382(16) 0.0480(8) Uani 1 1 d . . . . .
C29 C 0.9069(2) 0.74389(15) 0.1475(2) 0.0532(10) Uani 1 1 d . . . . .
H29 H 0.926835 0.755097 0.191401 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9611(2) 0.73939(15) 0.1007(2) 0.0576(11) Uani 1 1 d . . . . .
H30 H 1.017016 0.748028 0.111627 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1679(2) 0.80143(14) 1.06397(18) 0.0449(9) Uani 1 1 d . . . . .
H31 H 0.179453 0.806276 1.110861 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1550(2) 0.84411(14) 1.02220(16) 0.0416(8) Uani 1 1 d . . . . .
H32 H 0.159209 0.878876 1.039788 0.050 Uiso 1 1 calc R U . . .
C33 C 0.1013(2) 0.97023(12) 0.89266(15) 0.0342(7) Uani 1 1 d . . . . .
C34 C 0.1056(2) 0.96591(12) 0.82448(15) 0.0345(7) Uani 1 1 d . . . . .
H34 H 0.097776 0.996154 0.796678 0.041 Uiso 1 1 calc R U . . .
C35 C 0.17363(19) 0.95036(12) 0.69307(15) 0.0329(7) Uani 1 1 d . . . . .
H35 H 0.197431 0.979350 0.718040 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1814(2) 0.94655(12) 0.62613(15) 0.0330(7) Uani 1 1 d . . . . .
H36 H 0.211928 0.972337 0.605621 0.040 Uiso 1 1 calc R U . . .
C37 C 0.07492(19) 0.89916(12) 0.40336(15) 0.0326(7) Uani 1 1 d . . . . .
C38 C 0.07550(19) 0.89816(12) 0.47226(15) 0.0321(7) Uani 1 1 d . . . . .
H38 H 0.025792 0.893948 0.490959 0.039 Uiso 1 1 calc R U . . .
C39 C 0.0026(2) 0.89482(13) 0.34923(15) 0.0364(8) Uani 1 1 d . . . . .
C40 C -0.0557(2) 0.85105(15) 0.36293(18) 0.0478(9) Uani 1 1 d . . . . .
H40A H -0.098577 0.848041 0.325214 0.072 Uiso 1 1 calc R U . . .
H40B H -0.080159 0.859176 0.403684 0.072 Uiso 1 1 calc R U . . .
H40C H -0.025859 0.817668 0.368751 0.072 Uiso 1 1 calc R U . . .
C41 C -0.0433(2) 0.94748(14) 0.34292(17) 0.0431(8) Uani 1 1 d . . . . .
H41A H -0.005690 0.975734 0.333967 0.065 Uiso 1 1 calc R U . . .
H41B H -0.066048 0.954939 0.384671 0.065 Uiso 1 1 calc R U . . .
H41C H -0.087534 0.945386 0.306096 0.065 Uiso 1 1 calc R U . . .
C42 C 0.0464(2) 0.88387(15) 0.28680(16) 0.0429(9) Uani 1 1 d . . . . .
H42A H 0.017039 0.901345 0.247147 0.051 Uiso 1 1 calc R U . . .
H42B H 0.047787 0.845504 0.278065 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2212(2) 0.82168(13) 0.29280(15) 0.0357(7) Uani 1 1 d . . . . .
H43 H 0.193193 0.804184 0.324962 0.043 Uiso 1 1 calc R U . . .
C44 C 0.2854(2) 0.79614(12) 0.26713(14) 0.0333(7) Uani 1 1 d . . . . .
C45 C 0.2053(2) 0.95352(13) 0.21389(15) 0.0377(8) Uani 1 1 d . . . . .
C46 C 0.1502(3) 0.96064(14) 0.26955(17) 0.0480(9) Uani 1 1 d . . . . .
H46A H 0.097802 0.976715 0.250945 0.058 Uiso 1 1 calc R U . . .
H46B H 0.176713 0.984387 0.304540 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2747(3) 0.99399(17) 0.2193(3) 0.0872(17) Uani 1 1 d . . . . .
H47A H 0.309334 0.987575 0.183898 0.131 Uiso 1 1 calc R U . . .
H47B H 0.307341 0.990624 0.262979 0.131 Uiso 1 1 calc R U . . .
H47C H 0.251883 1.029612 0.214552 0.131 Uiso 1 1 calc R U . . .
C48 C 0.1576(3) 0.95891(18) 0.14589(19) 0.0761(16) Uani 1 1 d . . . . .
H48A H 0.193955 0.953627 0.111449 0.114 Uiso 1 1 calc R U . . .
H48B H 0.133563 0.994220 0.141247 0.114 Uiso 1 1 calc R U . . .
H48C H 0.114216 0.932407 0.140708 0.114 Uiso 1 1 calc R U . . .
C49 C 0.6026(2) 0.67413(13) -0.01199(16) 0.0405(8) Uani 1 1 d . . . . .
C50 C 0.5477(2) 0.69856(13) 0.02411(16) 0.0398(8) Uani 1 1 d . . . . .
H50 H 0.491003 0.695921 0.010003 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5711(2) 0.63840(15) -0.06846(17) 0.0472(9) Uani 1 1 d . . . . .
N52 N 0.4935(2) 0.64748(13) -0.09503(15) 0.0530(8) Uani 1 1 d . . . . .
C53 C 0.4611(3) 0.61477(18) -0.1420(2) 0.0607(11) Uani 1 1 d . . . . .
H53 H 0.406687 0.620892 -0.161370 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5022(3) 0.5724(2) -0.1640(2) 0.0777(14) Uani 1 1 d . . . . .
H54 H 0.476303 0.549728 -0.197463 0.093 Uiso 1 1 calc R U . . .
C55 C 0.5815(3) 0.5632(2) -0.1370(2) 0.0812(15) Uani 1 1 d . . . . .
H55 H 0.611049 0.534219 -0.151763 0.097 Uiso 1 1 calc R U . . .
C56 C 0.6173(3) 0.59696(18) -0.0880(2) 0.0690(13) Uani 1 1 d . . . . .
H56 H 0.671822 0.591817 -0.068482 0.083 Uiso 1 1 calc R U . . .
C57 C 0.9319(3) 0.72200(18) 0.0376(2) 0.0622(11) Uani 1 1 d . . . . .
H57 H 0.967535 0.718751 0.004153 0.075 Uiso 1 1 calc R U . . .
C58 C 0.8516(2) 0.70952(17) 0.0234(2) 0.0556(10) Uani 1 1 d . . . . .
H58 H 0.831308 0.696401 -0.019509 0.067 Uiso 1 1 calc R U . . .
C59 C 0.5219(2) 0.75413(12) 0.18849(16) 0.0359(7) Uani 1 1 d . . . . .
H59 H 0.569122 0.739903 0.213595 0.043 Uiso 1 1 calc R U . . .
C60 C 0.4609(2) 0.77568(12) 0.22107(16) 0.0354(7) Uani 1 1 d . . . . .
H60 H 0.466180 0.775562 0.268511 0.043 Uiso 1 1 calc R U . . .
C61 C 0.30849(19) 0.74360(12) 0.29616(15) 0.0333(7) Uani 1 1 d . . . . .
C62 C 0.31164(19) 0.69809(13) 0.25815(16) 0.0359(7) Uani 1 1 d . . . . .
H62 H 0.304078 0.700274 0.210773 0.043 Uiso 1 1 calc R U . . .
C63 C 0.3258(2) 0.64930(13) 0.28906(17) 0.0384(8) Uani 1 1 d . . . . .
H63 H 0.328809 0.618603 0.262472 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3358(2) 0.64487(12) 0.35907(16) 0.0360(7) Uani 1 1 d . . . . .
C65 C 0.3331(2) 0.69060(13) 0.39656(17) 0.0390(8) Uani 1 1 d . . . . .
H65 H 0.339836 0.688405 0.443937 0.047 Uiso 1 1 calc R U . . .
C66 C 0.3209(2) 0.73921(13) 0.36624(16) 0.0394(8) Uani 1 1 d . . . . .
H66 H 0.320857 0.770047 0.392977 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3430(2) 0.59259(13) 0.39321(16) 0.0378(8) Uani 1 1 d . . . . .
C68 C 0.3125(2) 0.54695(13) 0.36160(17) 0.0394(8) Uani 1 1 d . . . . .
H68 H 0.287949 0.548091 0.316584 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3183(2) 0.49959(13) 0.39637(17) 0.0405(8) Uani 1 1 d . . . . .
C70 C 0.3851(2) 0.53881(13) 0.48967(17) 0.0395(8) Uani 1 1 d . . . . .
C71 C 0.4293(2) 0.53202(14) 0.55762(16) 0.0404(8) Uani 1 1 d . . . . .
N72 N 0.4597(2) 0.57572(12) 0.58820(15) 0.0525(8) Uani 1 1 d . . . . .
C73 C 0.5036(3) 0.57043(17) 0.64755(19) 0.0576(11) Uani 1 1 d . . . . .
H73 H 0.524959 0.601261 0.669908 0.069 Uiso 1 1 calc R U . . .
C74 C 0.5195(2) 0.52240(17) 0.67806(19) 0.0555(10) Uani 1 1 d . . . . .
H74 H 0.552511 0.520167 0.719839 0.067 Uiso 1 1 calc R U . . .
C75 C 0.4866(2) 0.47758(17) 0.64695(19) 0.0525(10) Uani 1 1 d . . . . .
H75 H 0.495576 0.443973 0.667285 0.063 Uiso 1 1 calc R U . . .
C76 C 0.4406(2) 0.48259(15) 0.58579(17) 0.0452(9) Uani 1 1 d . . . . .
H76 H 0.416937 0.452436 0.563260 0.054 Uiso 1 1 calc R U . . .
C77 C 0.3812(2) 0.58799(13) 0.45847(17) 0.0398(8) Uani 1 1 d . . . . .
H77 H 0.404244 0.618098 0.481486 0.048 Uiso 1 1 calc R U . . .
C78 C 0.2863(2) 0.44950(13) 0.36478(18) 0.0427(8) Uani 1 1 d . . . . .
C79 C 0.2429(2) 0.40317(14) 0.2707(2) 0.0541(10) Uani 1 1 d . . . . .
H79 H 0.231346 0.402058 0.223462 0.065 Uiso 1 1 calc R U . . .
C80 C 0.2301(3) 0.35810(15) 0.3054(2) 0.0564(11) Uani 1 1 d . . . . .
H80 H 0.210986 0.326755 0.283052 0.068 Uiso 1 1 calc R U . . .
C81 C 0.2460(3) 0.35997(15) 0.3735(2) 0.0571(11) Uani 1 1 d . . . . .
H81 H 0.237286 0.329721 0.399480 0.069 Uiso 1 1 calc R U . . .
C82 C 0.2746(2) 0.40564(14) 0.4040(2) 0.0532(10) Uani 1 1 d . . . . .
H82 H 0.286293 0.407348 0.451263 0.064 Uiso 1 1 calc R U . . .
C83 C 0.30293(19) 0.90777(12) 0.52797(15) 0.0317(7) Uani 1 1 d . . . . .
C84 C 0.32181(19) 0.86863(12) 0.57561(15) 0.0331(7) Uani 1 1 d . . . . .
H84 H 0.282049 0.842771 0.582352 0.040 Uiso 1 1 calc R U . . .
C85 C 0.39692(19) 0.86655(12) 0.61325(15) 0.0327(7) Uani 1 1 d . . . . .
H85 H 0.408056 0.839431 0.645532 0.039 Uiso 1 1 calc R U . . .
C86 C 0.45653(19) 0.90361(12) 0.60454(15) 0.0327(7) Uani 1 1 d . . . . .
C87 C 0.4381(2) 0.94279(13) 0.55628(16) 0.0364(7) Uani 1 1 d . . . . .
H87 H 0.478196 0.968359 0.549187 0.044 Uiso 1 1 calc R U . . .
C88 C 0.3626(2) 0.94493(13) 0.51875(15) 0.0354(7) Uani 1 1 d . . . . .
H88 H 0.351375 0.971976 0.486380 0.043 Uiso 1 1 calc R U . . .
C89 C 0.53756(19) 0.89982(12) 0.64414(15) 0.0324(7) Uani 1 1 d . . . . .
C90 C 0.6088(2) 0.91329(12) 0.61756(16) 0.0338(7) Uani 1 1 d . . . . .
H90 H 0.605930 0.927770 0.573893 0.041 Uiso 1 1 calc R U . . .
C91 C 0.68351(19) 0.90558(12) 0.65476(16) 0.0339(7) Uani 1 1 d . . . . .
C92 C 0.6226(2) 0.87486(12) 0.74411(16) 0.0363(8) Uani 1 1 d . . . . .
C93 C 0.6318(2) 0.85567(13) 0.81473(17) 0.0422(8) Uani 1 1 d . . . . .
N94 N 0.5647(2) 0.83801(15) 0.83798(15) 0.0576(9) Uani 1 1 d . . . . .
C95 C 0.5700(3) 0.82137(19) 0.90109(19) 0.0654(12) Uani 1 1 d . . . . .
H95 H 0.521808 0.809167 0.917446 0.078 Uiso 1 1 calc R U . . .
C96 C 0.6410(3) 0.82088(17) 0.9437(2) 0.0628(12) Uani 1 1 d . . . . .
H96 H 0.642389 0.808513 0.988313 0.075 Uiso 1 1 calc R U . . .
C97 C 0.7100(3) 0.8389(2) 0.9196(2) 0.0871(18) Uani 1 1 d . . . . .
H97 H 0.760615 0.839184 0.947336 0.104 Uiso 1 1 calc R U . . .
C98 C 0.7053(3) 0.8569(2) 0.8538(2) 0.0764(15) Uani 1 1 d . . . . .
H98 H 0.752464 0.869805 0.836454 0.092 Uiso 1 1 calc R U . . .
C99 C 0.5457(2) 0.88061(12) 0.70978(15) 0.0351(7) Uani 1 1 d . . . . .
H99 H 0.498838 0.871633 0.730454 0.042 Uiso 1 1 calc R U . . .
C100 C 0.7599(2) 0.91876(12) 0.62619(17) 0.0378(8) Uani 1 1 d . . . . .
C101 C 0.8195(2) 0.95734(15) 0.5417(2) 0.0508(9) Uani 1 1 d . . . . .
H101 H 0.813920 0.974875 0.499754 0.061 Uiso 1 1 calc R U . . .
C102 C 0.8962(2) 0.94733(15) 0.5716(2) 0.0526(10) Uani 1 1 d . . . . .
H102 H 0.942701 0.958334 0.551749 0.063 Uiso 1 1 calc R U . . .
C103 C 0.9041(2) 0.92071(17) 0.6317(2) 0.0583(11) Uani 1 1 d . . . . .
H103 H 0.956650 0.912532 0.653695 0.070 Uiso 1 1 calc R U . . .
C104 C 0.8353(2) 0.90605(14) 0.6597(2) 0.0465(9) Uani 1 1 d . . . . .
H104 H 0.839591 0.887626 0.700946 0.056 Uiso 1 1 calc R U . . .
C105 C 0.0869(2) 1.02250(13) 0.92328(16) 0.0377(8) Uani 1 1 d . . . . .
C106 C 0.0530(3) 1.10921(15) 0.9083(2) 0.0562(10) Uani 1 1 d . . . . .
H106 H 0.037358 1.137541 0.878732 0.067 Uiso 1 1 calc R U . . .
C107 C 0.0623(2) 1.11944(15) 0.97502(19) 0.0510(9) Uani 1 1 d . . . . .
H107 H 0.053303 1.153791 0.991406 0.061 Uiso 1 1 calc R U . . .
C108 C 0.0851(3) 1.07886(16) 1.0178(2) 0.0659(12) Uani 1 1 d . . . . .
H108 H 0.092819 1.084451 1.064682 0.079 Uiso 1 1 calc R U . . .
C109 C 0.0965(3) 1.02947(15) 0.99132(18) 0.0605(12) Uani 1 1 d . . . . .
H109 H 0.111052 1.000488 1.020122 0.073 Uiso 1 1 calc R U . . .
C52 C 0.8923(7) 0.6992(5) 0.3378(6) 0.036(3) Uani 0.302(7) 1 d D U P A 1
H52A H 0.909404 0.663944 0.325418 0.054 Uiso 0.302(7) 1 calc R U P A 1
H52B H 0.876022 0.698299 0.382949 0.054 Uiso 0.302(7) 1 calc R U P A 1
H52C H 0.937568 0.723963 0.336530 0.054 Uiso 0.302(7) 1 calc R U P A 1
O114 O 1.0023(3) 0.72395(18) 0.3086(2) 0.0755(17) Uani 0.698(7) 1 d D U P A 2
H114 H 1.040780 0.721508 0.339617 0.113 Uiso 0.698(7) 1 calc R U P A 2
O28 O 0.7417(3) 0.8121(3) 0.3660(3) 0.084(3) Uani 0.583(8) 1 d D U P B 1
H28 H 0.725818 0.815631 0.403824 0.125 Uiso 0.583(8) 1 calc R U P B 1
O2 O 0.7571(4) 0.7644(3) 0.3389(3) 0.052(2) Uani 0.417(8) 1 d D U P B 2
H2A H 0.774050 0.753379 0.303763 0.078 Uiso 0.417(8) 1 calc R U P B 2
C3 C 0.6802(4) 0.7901(3) 0.3225(4) 0.161(4) Uani 1 1 d D U . . .
H3AA H 0.703753 0.772355 0.286104 0.242 Uiso 0.583(8) 1 calc R U P B 1
H3AB H 0.643012 0.817925 0.303963 0.242 Uiso 0.583(8) 1 calc R U P B 1
H3AC H 0.650151 0.764499 0.346456 0.242 Uiso 0.583(8) 1 calc R U P B 1
H3BD H 0.661545 0.784987 0.274945 0.242 Uiso 0.417(8) 1 calc R U P B 2
H3BE H 0.686197 0.827913 0.331927 0.242 Uiso 0.417(8) 1 calc R U P B 2
H3BF H 0.640241 0.775072 0.349330 0.242 Uiso 0.417(8) 1 calc R U P B 2
O1 O 0.8216(8) 0.7168(6) 0.2894(7) 0.110(4) Uani 0.302(7) 1 d D U P A 1
H1A H 0.838437 0.726573 0.253695 0.165 Uiso 0.302(7) 1 calc R U P A 1
C1A C 0.9322(4) 0.6967(3) 0.3273(3) 0.0576(17) Uani 0.698(7) 1 d D U P A 2
H1AA H 0.885244 0.703712 0.294085 0.086 Uiso 0.698(7) 1 calc R U P A 2
H1AB H 0.920552 0.709142 0.371183 0.086 Uiso 0.698(7) 1 calc R U P A 2
H1AC H 0.943140 0.658757 0.329301 0.086 Uiso 0.698(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 N1 C28 116.9(3) . . ?
C4 N2 C33 117.5(3) . . ?
C49 N3 C26 117.4(3) . . ?
C70 N4 C69 117.2(3) . . ?
C78 N5 C79 116.8(3) . . ?
C92 N6 C91 117.7(3) . . ?
C100 N7 C101 117.6(3) . . ?
C105 N8 C106 117.3(3) . . ?
C2 C1 H1 120.8 . . ?
C31 C1 H1 120.8 . . ?
C31 C1 C2 118.5(3) . . ?
N1 C2 C1 123.4(3) . . ?
N1 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
N1 C28 C4 116.4(3) . . ?
N1 C28 C32 122.6(3) . . ?
C32 C28 C4 121.0(3) . . ?
N2 C4 C28 116.3(3) . . ?
N2 C4 C5 123.3(3) . . ?
C5 C4 C28 120.3(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 121.2(3) . . ?
C34 C6 C5 117.5(3) . . ?
C34 C6 C7 121.3(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 C35 118.3(3) . . ?
C35 C7 C6 120.1(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 C36 118.2(3) . . ?
C36 C10 C11 120.7(3) . . ?
C12 C11 C10 121.7(3) . . ?
C38 C11 C10 118.6(3) . . ?
C38 C11 C12 119.6(3) . . ?
C11 C12 C83 122.5(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C83 118.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 127.4(3) . . ?
C13 C14 C37 120.7(3) . . ?
C37 C14 C15 111.9(3) . . ?
C14 C15 C42 101.2(3) . . ?
C14 C15 C46 112.8(3) . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 C42 113.8(3) . . ?
C16 C15 C46 101.9(3) . . ?
C42 C15 C46 116.5(3) . . ?
C17 C16 C15 112.6(3) . . ?
C43 C16 C15 126.8(3) . . ?
C43 C16 C17 120.4(3) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 C45 111.5(3) . . ?
C18 C17 C45 129.1(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C44 119.3(3) . . ?
C44 C19 C20 122.8(3) . . ?
C21 C20 C19 118.1(3) . . ?
C60 C20 C19 123.6(3) . . ?
C60 C20 C21 118.2(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 C59 118.7(3) . . ?
C59 C23 C24 122.4(3) . . ?
C25 C24 C23 123.8(3) . . ?
C25 C24 C50 117.6(3) . . ?
C50 C24 C23 118.6(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
N3 C26 C25 122.0(3) . . ?
N3 C26 C27 117.8(3) . . ?
C25 C26 C27 120.1(3) . . ?
N28 C27 C26 116.9(3) . . ?
N28 C27 C58 121.2(3) . . ?
C58 C27 C26 121.9(3) . . ?
C29 N28 C27 118.6(3) . . ?
N28 C29 H29 118.6 . . ?
N28 C29 C30 122.9(4) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 120.9 . . ?
C57 C30 C29 118.1(4) . . ?
C57 C30 H30 120.9 . . ?
C1 C31 H31 120.5 . . ?
C1 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C28 C32 H32 120.3 . . ?
C31 C32 C28 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
N2 C33 C34 122.4(3) . . ?
N2 C33 C105 117.0(3) . . ?
C34 C33 C105 120.6(3) . . ?
C6 C34 C33 119.9(3) . . ?
C6 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C7 C35 H35 119.6 . . ?
C36 C35 C7 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C10 C36 H36 119.7 . . ?
C35 C36 C10 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C14 C37 C38 119.6(3) . . ?
C14 C37 C39 111.6(3) . . ?
C38 C37 C39 128.8(3) . . ?
C11 C38 H38 119.7 . . ?
C37 C38 C11 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C39 C41 109.6(3) . . ?
C37 C39 C42 101.0(3) . . ?
C40 C39 C37 112.6(3) . . ?
C40 C39 C41 109.5(3) . . ?
C40 C39 C42 112.6(3) . . ?
C41 C39 C42 111.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C15 C42 H42A 110.1 . . ?
C15 C42 H42B 110.1 . . ?
C39 C42 C15 108.2(3) . . ?
C39 C42 H42A 110.1 . . ?
C39 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C16 C43 H43 119.3 . . ?
C16 C43 C44 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C19 C44 C61 125.3(3) . . ?
C43 C44 C19 118.5(3) . . ?
C43 C44 C61 116.2(3) . . ?
C17 C45 C46 103.0(3) . . ?
C17 C45 C47 111.6(3) . . ?
C47 C45 C46 111.9(3) . . ?
C48 C45 C17 111.1(3) . . ?
C48 C45 C46 111.2(3) . . ?
C48 C45 C47 108.2(4) . . ?
C15 C46 H46A 109.9 . . ?
C15 C46 H46B 109.9 . . ?
C45 C46 C15 109.1(3) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C50 122.8(3) . . ?
N3 C49 C51 118.3(3) . . ?
C50 C49 C51 118.8(3) . . ?
C24 C50 H50 120.0 . . ?
C49 C50 C24 120.1(3) . . ?
C49 C50 H50 120.0 . . ?
N52 C51 C49 115.3(3) . . ?
N52 C51 C56 123.2(4) . . ?
C56 C51 C49 121.4(4) . . ?
C53 N52 C51 117.6(4) . . ?
N52 C53 H53 118.4 . . ?
N52 C53 C54 123.1(4) . . ?
C54 C53 H53 118.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.3(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.8(4) . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 118.0(4) . . ?
C51 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
C30 C57 H57 120.1 . . ?
C58 C57 C30 119.7(4) . . ?
C58 C57 H57 120.1 . . ?
C27 C58 H58 120.3 . . ?
C57 C58 C27 119.5(4) . . ?
C57 C58 H58 120.3 . . ?
C23 C59 H59 119.9 . . ?
C60 C59 C23 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C20 C60 H60 119.5 . . ?
C59 C60 C20 121.1(3) . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C44 123.5(3) . . ?
C62 C61 C66 118.5(3) . . ?
C66 C61 C44 117.8(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 120.9(3) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C67 121.8(3) . . ?
C65 C64 C63 118.2(3) . . ?
C65 C64 C67 119.8(3) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 H66 119.6 . . ?
C65 C66 C61 120.7(3) . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C64 121.7(3) . . ?
C68 C67 C77 117.5(3) . . ?
C77 C67 C64 120.8(3) . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(3) . . ?
C69 C68 H68 120.3 . . ?
N4 C69 C68 123.3(3) . . ?
N4 C69 C78 115.2(3) . . ?
C68 C69 C78 121.5(3) . . ?
N4 C70 C71 116.2(3) . . ?
N4 C70 C77 123.0(3) . . ?
C77 C70 C71 120.8(3) . . ?
N72 C71 C70 116.5(3) . . ?
N72 C71 C76 122.6(3) . . ?
C76 C71 C70 120.9(3) . . ?
C73 N72 C71 117.8(3) . . ?
N72 C73 H73 118.4 . . ?
N72 C73 C74 123.1(4) . . ?
C74 C73 H73 118.4 . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(3) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.7 . . ?
C76 C75 C74 118.5(4) . . ?
C76 C75 H75 120.7 . . ?
C71 C76 H76 120.5 . . ?
C75 C76 C71 119.1(4) . . ?
C75 C76 H76 120.5 . . ?
C67 C77 C70 119.5(3) . . ?
C67 C77 H77 120.3 . . ?
C70 C77 H77 120.3 . . ?
N5 C78 C69 117.5(3) . . ?
N5 C78 C82 122.2(3) . . ?
C82 C78 C69 120.3(3) . . ?
N5 C79 H79 117.6 . . ?
N5 C79 C80 124.9(4) . . ?
C80 C79 H79 117.6 . . ?
C79 C80 H80 121.3 . . ?
C81 C80 C79 117.4(4) . . ?
C81 C80 H80 121.3 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(4) . . ?
C82 C81 H81 120.1 . . ?
C78 C82 H82 120.5 . . ?
C81 C82 C78 119.0(4) . . ?
C81 C82 H82 120.5 . . ?
C84 C83 C12 120.3(3) . . ?
C84 C83 C88 118.0(3) . . ?
C88 C83 C12 121.6(3) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 C83 121.4(3) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.8(3) . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C87 118.0(3) . . ?
C85 C86 C89 119.9(3) . . ?
C87 C86 C89 122.0(3) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(3) . . ?
C88 C87 H87 119.4 . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.6(3) . . ?
C87 C88 H88 119.7 . . ?
C90 C89 C86 122.0(3) . . ?
C90 C89 C99 117.2(3) . . ?
C99 C89 C86 120.8(3) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0(3) . . ?
C91 C90 H90 120.0 . . ?
N6 C91 C90 122.5(3) . . ?
N6 C91 C100 117.2(3) . . ?
C90 C91 C100 120.3(3) . . ?
N6 C92 C93 117.1(3) . . ?
N6 C92 C99 123.2(3) . . ?
C99 C92 C93 119.7(3) . . ?
N94 C93 C92 116.7(3) . . ?
N94 C93 C98 121.7(3) . . ?
C98 C93 C92 121.6(4) . . ?
C93 N94 C95 118.6(3) . . ?
N94 C95 H95 118.1 . . ?
N94 C95 C96 123.7(4) . . ?
C96 C95 H95 118.1 . . ?
C95 C96 H96 121.3 . . ?
C95 C96 C97 117.5(4) . . ?
C97 C96 H96 121.3 . . ?
C96 C97 H97 120.3 . . ?
C96 C97 C98 119.4(4) . . ?
C98 C97 H97 120.3 . . ?
C93 C98 C97 119.0(4) . . ?
C93 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
C89 C99 H99 120.3 . . ?
C92 C99 C89 119.3(3) . . ?
C92 C99 H99 120.3 . . ?
N7 C100 C91 116.5(3) . . ?
N7 C100 C104 122.4(3) . . ?
C104 C100 C91 121.1(3) . . ?
N7 C101 H101 117.9 . . ?
N7 C101 C102 124.1(4) . . ?
C102 C101 H101 117.9 . . ?
C101 C102 H102 121.1 . . ?
C101 C102 C103 117.8(4) . . ?
C103 C102 H102 121.1 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.5(4) . . ?
C104 C103 H103 120.2 . . ?
C100 C104 H104 120.7 . . ?
C103 C104 C100 118.5(4) . . ?
C103 C104 H104 120.7 . . ?
N8 C105 C33 116.7(3) . . ?
N8 C105 C109 121.9(3) . . ?
C109 C105 C33 121.4(3) . . ?
N8 C106 H106 117.8 . . ?
N8 C106 C107 124.3(4) . . ?
C107 C106 H106 117.8 . . ?
C106 C107 H107 121.0 . . ?
C106 C107 C108 118.1(4) . . ?
C108 C107 H107 121.0 . . ?
C107 C108 H108 120.7 . . ?
C107 C108 C109 118.6(4) . . ?
C109 C108 H108 120.7 . . ?
C105 C109 C108 119.8(4) . . ?
C105 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
C1A O114 H114 109.5 . . ?
C3 O28 H28 109.5 . . ?
C3 O2 H2A 109.5 . . ?
O28 C3 H3AA 109.5 . . ?
O28 C3 H3AB 109.5 . . ?
O28 C3 H3AC 109.5 . . ?
O2 C3 H3BD 109.5 . . ?
O2 C3 H3BE 109.5 . . ?
O2 C3 H3BF 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
C52 O1 H1A 109.5 . . ?
O114 C1A H1AA 109.5 . . ?
O114 C1A H1AB 109.5 . . ?
O114 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
N1 C2 1.340(4) . ?
N1 C28 1.347(4) . ?
N2 C4 1.337(4) . ?
N2 C33 1.346(4) . ?
N3 C26 1.358(4) . ?
N3 C49 1.344(5) . ?
N4 C69 1.347(4) . ?
N4 C70 1.339(4) . ?
N5 C78 1.332(4) . ?
N5 C79 1.337(4) . ?
N6 C91 1.349(4) . ?
N6 C92 1.340(4) . ?
N7 C100 1.336(4) . ?
N7 C101 1.337(5) . ?
N8 C105 1.327(4) . ?
N8 C106 1.344(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(5) . ?
C1 C31 1.366(5) . ?
C2 H2 0.9500 . ?
C28 C4 1.495(4) . ?
C28 C32 1.379(5) . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 C7 1.486(4) . ?
C6 C34 1.386(4) . ?
C7 C8 1.383(4) . ?
C7 C35 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 C11 1.496(4) . ?
C10 C36 1.392(4) . ?
C11 C12 1.412(4) . ?
C11 C38 1.393(4) . ?
C12 C13 1.397(4) . ?
C12 C83 1.488(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 C15 1.519(4) . ?
C14 C37 1.384(4) . ?
C15 C16 1.512(4) . ?
C15 C42 1.553(5) . ?
C15 C46 1.558(5) . ?
C16 C17 1.387(4) . ?
C16 C43 1.378(4) . ?
C17 C18 1.387(4) . ?
C17 C45 1.513(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 C20 1.483(4) . ?
C19 C44 1.414(4) . ?
C20 C21 1.399(4) . ?
C20 C60 1.399(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 C24 1.481(5) . ?
C23 C59 1.404(4) . ?
C24 C25 1.381(5) . ?
C24 C50 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(5) . ?
C26 C27 1.474(5) . ?
C27 N28 1.343(5) . ?
C27 C58 1.395(5) . ?
N28 C29 1.337(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C57 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 C105 1.494(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.374(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 C39 1.525(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.517(5) . ?
C39 C41 1.535(5) . ?
C39 C42 1.550(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.394(5) . ?
C44 C61 1.487(4) . ?
C45 C46 1.538(5) . ?
C45 C47 1.534(6) . ?
C45 C48 1.505(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.376(5) . ?
C49 C51 1.500(5) . ?
C50 H50 0.9500 . ?
C51 N52 1.350(5) . ?
C51 C56 1.384(6) . ?
N52 C53 1.324(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.373(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.362(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C66 1.408(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.406(5) . ?
C64 C65 1.388(5) . ?
C64 C67 1.492(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(5) . ?
C67 C77 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(5) . ?
C69 C78 1.490(5) . ?
C70 C71 1.484(5) . ?
C70 C77 1.395(5) . ?
C71 N72 1.337(5) . ?
C71 C76 1.380(5) . ?
N72 C73 1.331(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(5) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C82 1.392(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.370(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.367(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.391(4) . ?
C83 C88 1.394(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(4) . ?
C86 C87 1.399(4) . ?
C86 C89 1.480(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.382(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(5) . ?
C89 C99 1.402(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.382(4) . ?
C91 C100 1.487(5) . ?
C92 C93 1.495(5) . ?
C92 C99 1.382(4) . ?
C93 N94 1.331(5) . ?
C93 C98 1.370(5) . ?
N94 C95 1.333(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.371(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.372(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.394(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C104 1.384(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.363(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.380(6) . ?
C104 H104 0.9500 . ?
C105 C109 1.374(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.360(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.366(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.384(5) . ?
C109 H109 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O1 1.498(9) . ?
O114 H114 0.8400 . ?
O114 C1A 1.437(2) . ?
O28 H28 0.8400 . ?
O28 C3 1.381(8) . ?
O2 H2A 0.8400 . ?
O2 C3 1.433(2) . ?
C3 H3AA 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C3 H3BD 0.9800 . ?
C3 H3BE 0.9800 . ?
C3 H3BF 0.9800 . ?
O1 H1A 0.8400 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 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
N1 C28 C4 N2 163.8(3) . . . . ?
N1 C28 C4 C5 -18.8(5) . . . . ?
N1 C28 C32 C31 1.1(5) . . . . ?
N2 C4 C5 C6 -0.6(5) . . . . ?
N2 C33 C34 C6 -0.2(5) . . . . ?
N2 C33 C105 N8 -169.9(3) . . . . ?
N2 C33 C105 C109 10.0(5) . . . . ?
N3 C26 C27 N28 -165.2(3) . . . . ?
N3 C26 C27 C58 17.7(5) . . . . ?
N3 C49 C50 C24 -4.3(5) . . . . ?
N3 C49 C51 N52 -159.4(3) . . . . ?
N3 C49 C51 C56 24.9(5) . . . . ?
N4 C69 C78 N5 -163.4(3) . . . . ?
N4 C69 C78 C82 16.1(5) . . . . ?
N4 C70 C71 N72 -178.5(3) . . . . ?
N4 C70 C71 C76 4.1(5) . . . . ?
N4 C70 C77 C67 -0.5(5) . . . . ?
N5 C78 C82 C81 0.2(6) . . . . ?
N5 C79 C80 C81 0.6(7) . . . . ?
N6 C91 C100 N7 -171.9(3) . . . . ?
N6 C91 C100 C104 7.0(5) . . . . ?
N6 C92 C93 N94 -171.4(3) . . . . ?
N6 C92 C93 C98 9.5(5) . . . . ?
N6 C92 C99 C89 -1.0(5) . . . . ?
N7 C100 C104 C103 0.9(5) . . . . ?
N7 C101 C102 C103 1.6(6) . . . . ?
N8 C105 C109 C108 -2.0(7) . . . . ?
N8 C106 C107 C108 0.3(7) . . . . ?
C1 C31 C32 C28 1.9(5) . . . . ?
C2 N1 C28 C4 176.9(3) . . . . ?
C2 N1 C28 C32 -2.3(5) . . . . ?
C2 C1 C31 C32 -3.4(5) . . . . ?
C28 N1 C2 C1 0.6(5) . . . . ?
C28 C4 C5 C6 -177.8(3) . . . . ?
C4 N2 C33 C34 -2.0(5) . . . . ?
C4 N2 C33 C105 179.6(3) . . . . ?
C4 C28 C32 C31 -178.0(3) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C4 C5 C6 C34 -1.6(5) . . . . ?
C5 C6 C7 C8 42.5(5) . . . . ?
C5 C6 C7 C35 -138.3(3) . . . . ?
C5 C6 C34 C33 2.0(5) . . . . ?
C6 C7 C8 C9 176.0(3) . . . . ?
C6 C7 C35 C36 -178.5(3) . . . . ?
C7 C6 C34 C33 -176.6(3) . . . . ?
C7 C8 C9 C10 3.1(5) . . . . ?
C7 C35 C36 C10 1.9(5) . . . . ?
C8 C7 C35 C36 0.7(5) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
C8 C9 C10 C36 -0.5(5) . . . . ?
C9 C10 C11 C12 -131.0(3) . . . . ?
C9 C10 C11 C38 51.0(4) . . . . ?
C9 C10 C36 C35 -2.0(5) . . . . ?
C10 C11 C12 C13 -174.6(3) . . . . ?
C10 C11 C12 C83 8.9(4) . . . . ?
C10 C11 C38 C37 176.3(3) . . . . ?
C11 C10 C36 C35 175.4(3) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C11 C12 C83 C84 49.4(4) . . . . ?
C11 C12 C83 C88 -133.2(3) . . . . ?
C12 C11 C38 C37 -1.7(5) . . . . ?
C12 C13 C14 C15 -177.6(3) . . . . ?
C12 C13 C14 C37 -0.3(5) . . . . ?
C12 C83 C84 C85 178.0(3) . . . . ?
C12 C83 C88 C87 -177.7(3) . . . . ?
C13 C12 C83 C84 -127.1(3) . . . . ?
C13 C12 C83 C88 50.3(4) . . . . ?
C13 C14 C15 C16 43.1(4) . . . . ?
C13 C14 C15 C42 164.2(3) . . . . ?
C13 C14 C15 C46 -70.6(4) . . . . ?
C13 C14 C37 C38 1.9(5) . . . . ?
C13 C14 C37 C39 -179.4(3) . . . . ?
C14 C15 C16 C17 -127.9(3) . . . . ?
C14 C15 C16 C43 46.9(5) . . . . ?
C14 C15 C42 C39 23.2(3) . . . . ?
C14 C15 C46 C45 132.1(3) . . . . ?
C14 C37 C38 C11 -0.9(5) . . . . ?
C14 C37 C39 C40 136.3(3) . . . . ?
C14 C37 C39 C41 -101.6(3) . . . . ?
C14 C37 C39 C42 15.9(3) . . . . ?
C15 C14 C37 C38 179.7(3) . . . . ?
C15 C14 C37 C39 -1.6(4) . . . . ?
C15 C16 C17 C18 177.2(3) . . . . ?
C15 C16 C17 C45 -0.9(4) . . . . ?
C15 C16 C43 C44 -174.1(3) . . . . ?
C16 C15 C42 C39 142.3(3) . . . . ?
C16 C15 C46 C45 13.1(4) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C16 C17 C45 C46 9.1(4) . . . . ?
C16 C17 C45 C47 129.3(4) . . . . ?
C16 C17 C45 C48 -110.0(4) . . . . ?
C16 C43 C44 C19 -2.4(5) . . . . ?
C16 C43 C44 C61 176.2(3) . . . . ?
C17 C16 C43 C44 0.4(5) . . . . ?
C17 C18 C19 C20 -179.7(3) . . . . ?
C17 C18 C19 C44 0.1(5) . . . . ?
C17 C45 C46 C15 -13.7(4) . . . . ?
C18 C17 C45 C46 -168.7(3) . . . . ?
C18 C17 C45 C47 -48.6(5) . . . . ?
C18 C17 C45 C48 72.2(5) . . . . ?
C18 C19 C20 C21 -49.1(4) . . . . ?
C18 C19 C20 C60 128.2(3) . . . . ?
C18 C19 C44 C43 2.1(4) . . . . ?
C18 C19 C44 C61 -176.3(3) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C19 C20 C60 C59 -179.2(3) . . . . ?
C19 C44 C61 C62 -56.7(5) . . . . ?
C19 C44 C61 C66 128.9(3) . . . . ?
C20 C19 C44 C43 -178.1(3) . . . . ?
C20 C19 C44 C61 3.5(5) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C21 C20 C60 C59 -1.9(5) . . . . ?
C21 C22 C23 C24 176.8(3) . . . . ?
C21 C22 C23 C59 -1.3(5) . . . . ?
C22 C23 C24 C25 140.9(3) . . . . ?
C22 C23 C24 C50 -38.0(4) . . . . ?
C22 C23 C59 C60 2.6(5) . . . . ?
C23 C24 C25 C26 -175.2(3) . . . . ?
C23 C24 C50 C49 179.5(3) . . . . ?
C23 C59 C60 C20 -1.1(5) . . . . ?
C24 C23 C59 C60 -175.3(3) . . . . ?
C24 C25 C26 N3 -4.5(5) . . . . ?
C24 C25 C26 C27 172.0(3) . . . . ?
C25 C24 C50 C49 0.5(5) . . . . ?
C25 C26 C27 N28 18.1(4) . . . . ?
C25 C26 C27 C58 -159.1(3) . . . . ?
C26 N3 C49 C50 3.6(5) . . . . ?
C26 N3 C49 C51 -173.5(3) . . . . ?
C26 C27 N28 C29 -177.0(3) . . . . ?
C26 C27 C58 C57 175.1(4) . . . . ?
C27 N28 C29 C30 1.5(5) . . . . ?
N28 C27 C58 C57 -2.0(6) . . . . ?
N28 C29 C30 C57 -1.4(6) . . . . ?
C29 C30 C57 C58 -0.5(6) . . . . ?
C30 C57 C58 C27 2.1(6) . . . . ?
C31 C1 C2 N1 2.3(6) . . . . ?
C32 C28 C4 N2 -17.0(5) . . . . ?
C32 C28 C4 C5 160.4(3) . . . . ?
C33 N2 C4 C28 179.7(3) . . . . ?
C33 N2 C4 C5 2.4(5) . . . . ?
C33 C105 C109 C108 178.0(4) . . . . ?
C34 C6 C7 C8 -138.9(3) . . . . ?
C34 C6 C7 C35 40.2(5) . . . . ?
C34 C33 C105 N8 11.6(5) . . . . ?
C34 C33 C105 C109 -168.4(4) . . . . ?
C35 C7 C8 C9 -3.1(5) . . . . ?
C36 C10 C11 C12 51.7(4) . . . . ?
C36 C10 C11 C38 -126.3(3) . . . . ?
C37 C14 C15 C16 -134.5(3) . . . . ?
C37 C14 C15 C42 -13.4(3) . . . . ?
C37 C14 C15 C46 111.8(3) . . . . ?
C37 C39 C42 C15 -24.0(3) . . . . ?
C38 C11 C12 C13 3.3(4) . . . . ?
C38 C11 C12 C83 -173.1(3) . . . . ?
C38 C37 C39 C40 -45.2(5) . . . . ?
C38 C37 C39 C41 76.9(4) . . . . ?
C38 C37 C39 C42 -165.6(3) . . . . ?
C39 C37 C38 C11 -179.3(3) . . . . ?
C40 C39 C42 C15 -144.4(3) . . . . ?
C41 C39 C42 C15 92.2(3) . . . . ?
C42 C15 C16 C17 118.7(3) . . . . ?
C42 C15 C16 C43 -66.5(4) . . . . ?
C42 C15 C46 C45 -111.4(3) . . . . ?
C43 C16 C17 C18 1.9(5) . . . . ?
C43 C16 C17 C45 -176.1(3) . . . . ?
C43 C44 C61 C62 124.8(3) . . . . ?
C43 C44 C61 C66 -49.6(4) . . . . ?
C44 C19 C20 C21 131.1(3) . . . . ?
C44 C19 C20 C60 -51.6(5) . . . . ?
C44 C61 C62 C63 -173.5(3) . . . . ?
C44 C61 C66 C65 172.4(3) . . . . ?
C45 C17 C18 C19 175.5(3) . . . . ?
C46 C15 C16 C17 -7.6(4) . . . . ?
C46 C15 C16 C43 167.3(3) . . . . ?
C46 C15 C42 C39 -99.5(3) . . . . ?
C47 C45 C46 C15 -133.7(4) . . . . ?
C48 C45 C46 C15 105.3(4) . . . . ?
C49 N3 C26 C25 0.9(5) . . . . ?
C49 N3 C26 C27 -175.8(3) . . . . ?
C49 C51 N52 C53 -175.6(3) . . . . ?
C49 C51 C56 C55 174.9(4) . . . . ?
C50 C24 C25 C26 3.7(5) . . . . ?
C50 C49 C51 N52 23.3(5) . . . . ?
C50 C49 C51 C56 -152.3(4) . . . . ?
C51 C49 C50 C24 172.8(3) . . . . ?
C51 N52 C53 C54 0.5(6) . . . . ?
N52 C51 C56 C55 -0.4(7) . . . . ?
N52 C53 C54 C55 -0.7(8) . . . . ?
C53 C54 C55 C56 0.3(8) . . . . ?
C54 C55 C56 C51 0.2(8) . . . . ?
C56 C51 N52 C53 0.0(6) . . . . ?
C58 C27 N28 C29 0.2(5) . . . . ?
C59 C23 C24 C25 -41.2(5) . . . . ?
C59 C23 C24 C50 139.9(3) . . . . ?
C60 C20 C21 C22 3.3(5) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C61 C66 C65 -2.2(5) . . . . ?
C62 C63 C64 C65 -1.6(5) . . . . ?
C62 C63 C64 C67 174.0(3) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C63 C64 C67 C68 -23.3(5) . . . . ?
C63 C64 C67 C77 156.5(3) . . . . ?
C64 C65 C66 C61 1.8(5) . . . . ?
C64 C67 C68 C69 -177.7(3) . . . . ?
C64 C67 C77 C70 178.3(3) . . . . ?
C65 C64 C67 C68 152.2(3) . . . . ?
C65 C64 C67 C77 -27.9(5) . . . . ?
C66 C61 C62 C63 0.8(5) . . . . ?
C67 C64 C65 C66 -175.6(3) . . . . ?
C67 C68 C69 N4 -0.7(5) . . . . ?
C67 C68 C69 C78 179.8(3) . . . . ?
C68 C67 C77 C70 -1.8(5) . . . . ?
C68 C69 C78 N5 16.1(5) . . . . ?
C68 C69 C78 C82 -164.4(4) . . . . ?
C69 N4 C70 C71 -175.1(3) . . . . ?
C69 N4 C70 C77 2.2(5) . . . . ?
C69 C78 C82 C81 -179.2(4) . . . . ?
C70 N4 C69 C68 -1.6(5) . . . . ?
C70 N4 C69 C78 177.9(3) . . . . ?
C70 C71 N72 C73 -176.2(3) . . . . ?
C70 C71 C76 C75 175.5(3) . . . . ?
C71 C70 C77 C67 176.6(3) . . . . ?
C71 N72 C73 C74 0.7(6) . . . . ?
N72 C71 C76 C75 -1.7(6) . . . . ?
N72 C73 C74 C75 -2.0(6) . . . . ?
C73 C74 C75 C76 1.4(6) . . . . ?
C74 C75 C76 C71 0.3(6) . . . . ?
C76 C71 N72 C73 1.2(6) . . . . ?
C77 C67 C68 C69 2.4(5) . . . . ?
C77 C70 C71 N72 4.2(5) . . . . ?
C77 C70 C71 C76 -173.2(3) . . . . ?
C78 N5 C79 C80 0.1(6) . . . . ?
C79 N5 C78 C69 179.0(3) . . . . ?
C79 N5 C78 C82 -0.5(5) . . . . ?
C79 C80 C81 C82 -0.9(6) . . . . ?
C80 C81 C82 C78 0.5(6) . . . . ?
C83 C12 C13 C14 174.2(3) . . . . ?
C83 C84 C85 C86 -0.2(5) . . . . ?
C84 C83 C88 C87 -0.3(5) . . . . ?
C84 C85 C86 C87 -0.4(5) . . . . ?
C84 C85 C86 C89 -178.3(3) . . . . ?
C85 C86 C87 C88 0.6(5) . . . . ?
C85 C86 C89 C90 144.1(3) . . . . ?
C85 C86 C89 C99 -33.6(4) . . . . ?
C86 C87 C88 C83 -0.3(5) . . . . ?
C86 C89 C90 C91 -175.4(3) . . . . ?
C86 C89 C99 C92 176.5(3) . . . . ?
C87 C86 C89 C90 -33.7(5) . . . . ?
C87 C86 C89 C99 148.5(3) . . . . ?
C88 C83 C84 C85 0.5(5) . . . . ?
C89 C86 C87 C88 178.5(3) . . . . ?
C89 C90 C91 N6 -1.3(5) . . . . ?
C89 C90 C91 C100 178.7(3) . . . . ?
C90 C89 C99 C92 -1.4(4) . . . . ?
C90 C91 C100 N7 8.1(4) . . . . ?
C90 C91 C100 C104 -172.9(3) . . . . ?
C91 N6 C92 C93 -177.2(3) . . . . ?
C91 N6 C92 C99 2.2(5) . . . . ?
C91 C100 C104 C103 -178.0(3) . . . . ?
C92 N6 C91 C90 -1.1(4) . . . . ?
C92 N6 C91 C100 179.0(3) . . . . ?
C92 C93 N94 C95 -178.9(4) . . . . ?
C92 C93 C98 C97 179.4(4) . . . . ?
C93 C92 C99 C89 178.5(3) . . . . ?
C93 N94 C95 C96 -0.6(7) . . . . ?
N94 C93 C98 C97 0.3(7) . . . . ?
N94 C95 C96 C97 0.4(8) . . . . ?
C95 C96 C97 C98 0.2(8) . . . . ?
C96 C97 C98 C93 -0.5(8) . . . . ?
C98 C93 N94 C95 0.3(6) . . . . ?
C99 C89 C90 C91 2.5(4) . . . . ?
C99 C92 C93 N94 9.2(5) . . . . ?
C99 C92 C93 C98 -170.0(4) . . . . ?
C100 N7 C101 C102 -0.9(5) . . . . ?
C101 N7 C100 C91 178.5(3) . . . . ?
C101 N7 C100 C104 -0.4(5) . . . . ?
C101 C102 C103 C104 -1.0(6) . . . . ?
C102 C103 C104 C100 -0.1(6) . . . . ?
C105 N8 C106 C107 -0.7(6) . . . . ?
C105 C33 C34 C6 178.2(3) . . . . ?
C106 N8 C105 C33 -178.5(3) . . . . ?
C106 N8 C105 C109 1.5(6) . . . . ?
C106 C107 C108 C109 -0.7(7) . . . . ?
C107 C108 C109 C105 1.5(7) . . . . ?
