#------------------------------------------------------------------------------
#$Date: 2022-06-24 00:40:57 +0200 (Fri 24 de Jun de 2022) $
#$Revision: 276204 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245099.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_7245099
loop_
_publ_author_name
'Kobayashi, Mayu'
'Kubo, Haruka'
'Oketani, Ryusei'
'Hisaki, Ichiro'
_publ_section_title
;
 Quinoxaline-annelated hexadehydro[12]annulene: Use of a new building
 block to construct a hydrogen-bonded hexagonal molecular network
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00676F
_journal_year                    2022
_chemical_formula_moiety         '2(C72 H36 N6 O12), 8(C8 H8 O2), C4 H9 O N'
_chemical_formula_sum            'C212 H145 N13 O41'
_chemical_formula_weight         3530.54
_chemical_name_systematic
'hexakis(4-carboxyphenyl)triquinoxalinehexadehydro[12]annulene N,N-dimethylacetamide methyl benzoate solvate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.118(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   49.9843(13)
_cell_length_b                   28.7291(6)
_cell_length_c                   26.9217(8)
_cell_measurement_reflns_used    7246
_cell_measurement_temperature    213
_cell_measurement_theta_max      67.87
_cell_measurement_theta_min      3.30
_cell_volume                     38439.5(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'PILATUS 200K/R'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96948
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.416
_diffrn_reflns_theta_min         3.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             14688.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylacetamide, methyl benzoate'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1811
_refine_ls_number_reflns         37443
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14745
_reflns_number_total             37443
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ce00676f2.cif
_cod_data_source_block           TQ12-1(MeBz)
_cod_database_code               7245099
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
O1 O 0.29113(7) -0.14443(13) 0.31799(15) 0.0807(12) Uani 1 1 d . . . . .
O2 O 0.27994(7) -0.09447(13) 0.37584(15) 0.0799(12) Uani 1 1 d . . . . .
H2O H 0.267266 -0.112534 0.376252 0.096 Uiso 1 1 calc R U . . .
O3 O 0.27333(7) 0.15372(12) 0.23802(13) 0.0703(10) Uani 1 1 d . . . . .
H3O H 0.260739 0.172085 0.237312 0.084 Uiso 1 1 calc R U . . .
O4 O 0.29341(7) 0.20846(12) 0.28783(14) 0.0672(10) Uani 1 1 d . . . . .
O5 O 0.57208(11) 0.47306(14) 0.4253(2) 0.1131(17) Uani 1 1 d . . . . .
H5O H 0.571719 0.501227 0.430099 0.136 Uiso 1 1 calc R U . . .
O6 O 0.60395(10) 0.49289(13) 0.37802(18) 0.1013(15) Uani 1 1 d . . . . .
O7 O 0.73391(8) 0.36098(15) 0.38043(15) 0.0877(13) Uani 1 1 d . . . . .
O8 O 0.74333(8) 0.31754(14) 0.31599(16) 0.0869(13) Uani 1 1 d . . . . .
H8O H 0.757717 0.331290 0.321439 0.104 Uiso 1 1 calc R U . . .
O9 O 0.75084(7) -0.24148(13) 0.29493(14) 0.0742(11) Uani 1 1 d . . . . .
H9O H 0.764170 -0.255995 0.288470 0.089 Uiso 1 1 calc R U . . .
O10 O 0.73029(7) -0.29225(13) 0.24041(13) 0.0699(10) Uani 1 1 d . . . . .
O11 O 0.63302(8) -0.40849(12) 0.40457(17) 0.0850(12) Uani 1 1 d . . . . .
O12 O 0.59528(10) -0.42035(13) 0.35406(18) 0.1114(17) Uani 1 1 d . . . . .
H12O H 0.597350 -0.447163 0.364191 0.134 Uiso 1 1 calc R U . . .
O13 O 0.32342(7) -0.19050(12) 0.57749(13) 0.0694(10) Uani 1 1 d . . . . .
H13O H 0.310164 -0.205243 0.583893 0.083 Uiso 1 1 calc R U . . .
O14 O 0.30868(8) -0.14186(13) 0.63256(14) 0.0731(11) Uani 1 1 d . . . . .
O15 O 0.29286(8) 0.11924(15) 0.50325(16) 0.0914(13) Uani 1 1 d . . . . .
H15O H 0.280200 0.137468 0.502506 0.110 Uiso 1 1 calc R U . . .
O16 O 0.31187(7) 0.17181(13) 0.55690(15) 0.0740(11) Uani 1 1 d . . . . .
O17 O 0.60963(10) 0.44789(12) 0.52455(18) 0.0958(14) Uani 1 1 d . . . . .
O18 O 0.64259(9) 0.43853(12) 0.47441(17) 0.0902(13) Uani 1 1 d . . . . .
H18O H 0.639471 0.466315 0.469908 0.108 Uiso 1 1 calc R U . . .
O19 O 0.76310(8) 0.31141(15) 0.63066(14) 0.0895(13) Uani 1 1 d . . . . .
H19O H 0.778292 0.322175 0.630561 0.107 Uiso 1 1 calc R U . . .
O20 O 0.77692(8) 0.26642(14) 0.57091(16) 0.0815(12) Uani 1 1 d . . . . .
O21 O 0.76436(7) -0.28833(13) 0.56532(16) 0.0817(12) Uani 1 1 d . . . . .
H21O H 0.778525 -0.300688 0.559731 0.098 Uiso 1 1 calc R U . . .
O22 O 0.74847(8) -0.33056(16) 0.49898(15) 0.0895(13) Uani 1 1 d . . . . .
O23 O 0.61390(10) -0.46475(14) 0.5037(2) 0.1251(19) Uani 1 1 d . . . . .
H23O H 0.608783 -0.490999 0.495338 0.150 Uiso 1 1 calc R U . . .
O24 O 0.57561(12) -0.44639(14) 0.4609(2) 0.1170(18) Uani 1 1 d . . . . .
O25 O 0.49619(11) 0.1837(2) 0.6765(3) 0.150(2) Uani 1 1 d . . . . .
O26 O 0.50800(9) 0.25826(17) 0.68635(19) 0.1052(15) Uani 1 1 d . . . . .
O27 O 0.64202(17) 0.3329(3) 0.6871(3) 0.189(3) Uani 1 1 d . . . . .
O28 O 0.61505(19) 0.3950(3) 0.6779(3) 0.185(3) Uani 1 1 d . . . . .
O29 O 0.64515(7) 0.51466(10) 0.43750(16) 0.0760(12) Uani 1 1 d . . . . .
N1 N 0.41005(7) -0.02027(11) 0.31413(12) 0.0371(8) Uani 1 1 d . . . . .
N2 N 0.41027(6) 0.07758(11) 0.30697(12) 0.0358(8) Uani 1 1 d . . . . .
N3 N 0.57506(8) 0.24621(12) 0.34163(16) 0.0551(10) Uani 1 1 d . . . . .
N4 N 0.62292(7) 0.20230(12) 0.32115(14) 0.0441(9) Uani 1 1 d . . . . .
N5 N 0.62793(7) -0.12767(11) 0.30287(13) 0.0404(8) Uani 1 1 d . . . . .
N6 N 0.58238(7) -0.18181(11) 0.31829(13) 0.0433(9) Uani 1 1 d . . . . .
N7 N 0.43380(6) -0.04948(11) 0.56677(12) 0.0359(8) Uani 1 1 d . . . . .
N8 N 0.43135(6) 0.04794(11) 0.56019(12) 0.0365(8) Uani 1 1 d . . . . .
N9 N 0.60526(7) 0.20940(11) 0.55503(14) 0.0450(9) Uani 1 1 d . . . . .
N10 N 0.65215(7) 0.15432(11) 0.56852(13) 0.0431(9) Uani 1 1 d . . . . .
N11 N 0.64328(7) -0.17480(11) 0.55748(13) 0.0410(8) Uani 1 1 d . . . . .
N12 N 0.59270(7) -0.21911(12) 0.54096(15) 0.0481(9) Uani 1 1 d . . . . .
C1 C 0.52790(8) -0.04177(13) 0.31135(14) 0.0330(9) Uani 1 1 d . . . . .
C2 C 0.50710(9) -0.02131(13) 0.31241(15) 0.0370(10) Uani 1 1 d . . . . .
C3 C 0.48197(8) 0.00304(13) 0.31333(15) 0.0350(9) Uani 1 1 d . . . . .
C4 C 0.45810(8) -0.02073(13) 0.31311(15) 0.0363(9) Uani 1 1 d . . . . .
H4 H 0.458160 -0.053104 0.313155 0.044 Uiso 1 1 calc R U . . .
C5 C 0.43338(8) 0.00354(13) 0.31281(14) 0.0339(9) Uani 1 1 d . . . . .
C6 C 0.38719(8) 0.00405(13) 0.31175(15) 0.0341(9) Uani 1 1 d . . . . .
C7 C 0.38740(8) 0.05341(13) 0.30417(15) 0.0359(9) Uani 1 1 d . . . . .
C8 C 0.43368(8) 0.05307(13) 0.31214(15) 0.0349(9) Uani 1 1 d . . . . .
C9 C 0.45839(8) 0.07697(13) 0.31294(15) 0.0394(10) Uani 1 1 d . . . . .
H9 H 0.458574 0.109342 0.312811 0.047 Uiso 1 1 calc R U . . .
C10 C 0.48191(8) 0.05310(13) 0.31389(15) 0.0352(9) Uani 1 1 d . . . . .
C11 C 0.50685(8) 0.07848(14) 0.31623(15) 0.0380(10) Uani 1 1 d . . . . .
C12 C 0.52694(8) 0.10074(14) 0.31857(16) 0.0398(10) Uani 1 1 d . . . . .
C13 C 0.55126(8) 0.12750(13) 0.32018(16) 0.0407(10) Uani 1 1 d . . . . .
C14 C 0.55170(9) 0.17419(14) 0.32950(18) 0.0487(11) Uani 1 1 d . . . . .
H14 H 0.535804 0.189168 0.335117 0.058 Uiso 1 1 calc R U . . .
C15 C 0.57557(9) 0.20021(13) 0.33084(18) 0.0446(11) Uani 1 1 d . . . . .
C16 C 0.59796(10) 0.26923(14) 0.34293(18) 0.0508(12) Uani 1 1 d . . . . .
C17 C 0.62247(9) 0.24692(14) 0.33300(17) 0.0426(10) Uani 1 1 d . . . . .
C18 C 0.59918(8) 0.17804(14) 0.32007(16) 0.0412(10) Uani 1 1 d . . . . .
C19 C 0.59921(8) 0.12997(13) 0.31029(15) 0.0366(9) Uani 1 1 d . . . . .
H19 H 0.614956 0.115539 0.302881 0.044 Uiso 1 1 calc R U . . .
C20 C 0.57586(8) 0.10380(13) 0.31162(15) 0.0356(9) Uani 1 1 d . . . . .
C21 C 0.57610(8) 0.05433(13) 0.30730(15) 0.0348(9) Uani 1 1 d . . . . .
C22 C 0.57572(8) 0.01285(13) 0.30690(15) 0.0346(9) Uani 1 1 d . . . . .
C23 C 0.57716(8) -0.03668(13) 0.30721(14) 0.0341(9) Uani 1 1 d . . . . .
C24 C 0.60167(8) -0.05869(13) 0.30473(15) 0.0358(9) Uani 1 1 d . . . . .
H24 H 0.616954 -0.040963 0.301508 0.043 Uiso 1 1 calc R U . . .
C25 C 0.60370(8) -0.10718(13) 0.30699(15) 0.0341(9) Uani 1 1 d . . . . .
C26 C 0.62918(9) -0.17363(14) 0.30613(17) 0.0443(11) Uani 1 1 d . . . . .
C27 C 0.60674(9) -0.20092(14) 0.31807(16) 0.0404(10) Uani 1 1 d . . . . .
C28 C 0.58045(8) -0.13433(13) 0.31175(15) 0.0369(10) Uani 1 1 d . . . . .
C29 C 0.55506(8) -0.11226(13) 0.31207(16) 0.0393(10) Uani 1 1 d . . . . .
H29 H 0.539658 -0.130144 0.313606 0.047 Uiso 1 1 calc R U . . .
C30 C 0.55315(8) -0.06465(13) 0.31011(15) 0.0362(9) Uani 1 1 d . . . . .
C31 C 0.36254(8) -0.02359(14) 0.31907(15) 0.0384(10) Uani 1 1 d . . . . .
C32 C 0.36032(9) -0.06858(15) 0.30058(16) 0.0439(11) Uani 1 1 d . . . . .
H32 H 0.373729 -0.080852 0.283015 0.053 Uiso 1 1 calc R U . . .
C33 C 0.33810(10) -0.09514(16) 0.30835(17) 0.0512(12) Uani 1 1 d . . . . .
H33 H 0.336216 -0.124751 0.294443 0.061 Uiso 1 1 calc R U . . .
C34 C 0.31865(9) -0.07835(15) 0.33647(17) 0.0451(11) Uani 1 1 d . . . . .
C35 C 0.32098(9) -0.03389(15) 0.35563(17) 0.0475(11) Uani 1 1 d . . . . .
H35 H 0.308033 -0.022375 0.374765 0.057 Uiso 1 1 calc R U . . .
C36 C 0.34263(8) -0.00638(15) 0.34634(16) 0.0417(10) Uani 1 1 d . . . . .
H36 H 0.343866 0.023930 0.358495 0.050 Uiso 1 1 calc R U . . .
C37 C 0.29490(10) -0.10778(17) 0.3439(2) 0.0557(13) Uani 1 1 d . . . . .
C38 C 0.36268(8) 0.08261(13) 0.29251(15) 0.0357(9) Uani 1 1 d . . . . .
C39 C 0.36259(9) 0.12742(14) 0.31248(17) 0.0444(11) Uani 1 1 d . . . . .
H39 H 0.377705 0.138368 0.332134 0.053 Uiso 1 1 calc R U . . .
C40 C 0.34036(9) 0.15550(15) 0.30337(18) 0.0474(11) Uani 1 1 d . . . . .
H40 H 0.340266 0.184966 0.317650 0.057 Uiso 1 1 calc R U . . .
C41 C 0.31797(8) 0.13982(15) 0.27272(17) 0.0451(11) Uani 1 1 d . . . . .
C42 C 0.31839(9) 0.09616(15) 0.25061(17) 0.0506(12) Uani 1 1 d . . . . .
H42 H 0.303769 0.086314 0.228877 0.061 Uiso 1 1 calc R U . . .
C43 C 0.34028(8) 0.06745(15) 0.26067(16) 0.0438(11) Uani 1 1 d . . . . .
H43 H 0.340274 0.037972 0.246396 0.053 Uiso 1 1 calc R U . . .
C44 C 0.29390(9) 0.17031(18) 0.26649(18) 0.0516(12) Uani 1 1 d . . . . .
C45 C 0.59573(10) 0.32027(15) 0.35488(19) 0.0505(12) Uani 1 1 d . . . . .
C46 C 0.60755(11) 0.35460(16) 0.3289(2) 0.0662(15) Uani 1 1 d . . . . .
H46 H 0.617336 0.346580 0.302617 0.079 Uiso 1 1 calc R U . . .
C47 C 0.60492(12) 0.40101(17) 0.3416(2) 0.0760(17) Uani 1 1 d . . . . .
H47 H 0.612805 0.424000 0.323645 0.091 Uiso 1 1 calc R U . . .
C48 C 0.59079(12) 0.41309(16) 0.3804(2) 0.0658(15) Uani 1 1 d . . . . .
C49 C 0.57838(12) 0.37887(17) 0.4066(2) 0.0757(17) Uani 1 1 d . . . . .
H49 H 0.568226 0.386707 0.432391 0.091 Uiso 1 1 calc R U . . .
C50 C 0.58156(11) 0.33357(16) 0.3934(2) 0.0680(16) Uani 1 1 d . . . . .
H50 H 0.573725 0.310550 0.411312 0.082 Uiso 1 1 calc R U . . .
C51 C 0.58935(15) 0.46384(19) 0.3947(3) 0.0800(18) Uani 1 1 d . . . . .
C52 C 0.64948(9) 0.27014(15) 0.33698(18) 0.0477(11) Uani 1 1 d . . . . .
C53 C 0.66685(10) 0.25977(16) 0.30138(19) 0.0553(13) Uani 1 1 d . . . . .
H53 H 0.661543 0.239191 0.275526 0.066 Uiso 1 1 calc R U . . .
C54 C 0.69160(10) 0.27984(18) 0.3046(2) 0.0639(15) Uani 1 1 d . . . . .
H54 H 0.703026 0.272945 0.280480 0.077 Uiso 1 1 calc R U . . .
C55 C 0.70023(10) 0.31035(17) 0.3429(2) 0.0583(13) Uani 1 1 d . . . . .
C56 C 0.68315(10) 0.32029(18) 0.3788(2) 0.0646(15) Uani 1 1 d . . . . .
H56 H 0.688613 0.340504 0.404856 0.077 Uiso 1 1 calc R U . . .
C57 C 0.65785(10) 0.29993(17) 0.37555(19) 0.0563(13) Uani 1 1 d . . . . .
H57 H 0.646423 0.306484 0.399738 0.068 Uiso 1 1 calc R U . . .
C58 C 0.72784(11) 0.33059(19) 0.3463(2) 0.0646(15) Uani 1 1 d . . . . .
C59 C 0.65542(8) -0.19516(15) 0.29512(17) 0.0434(11) Uani 1 1 d . . . . .
C60 C 0.67948(10) -0.17705(16) 0.31745(19) 0.0548(12) Uani 1 1 d . . . . .
H60 H 0.679338 -0.151349 0.338423 0.066 Uiso 1 1 calc R U . . .
C61 C 0.70348(11) -0.19693(18) 0.3087(2) 0.0651(14) Uani 1 1 d . . . . .
H61 H 0.719450 -0.184864 0.324435 0.078 Uiso 1 1 calc R U . . .
C62 C 0.70435(9) -0.23447(17) 0.27705(19) 0.0540(13) Uani 1 1 d . . . . .
C63 C 0.67998(10) -0.25214(17) 0.25382(19) 0.0585(13) Uani 1 1 d . . . . .
H63 H 0.680198 -0.276993 0.231734 0.070 Uiso 1 1 calc R U . . .
C64 C 0.65560(9) -0.23301(15) 0.26339(17) 0.0472(11) Uani 1 1 d . . . . .
H64 H 0.639521 -0.245497 0.248626 0.057 Uiso 1 1 calc R U . . .
C65 C 0.72964(9) -0.25822(18) 0.2691(2) 0.0568(13) Uani 1 1 d . . . . .
C66 C 0.60891(9) -0.25092(14) 0.33179(18) 0.0477(11) Uani 1 1 d . . . . .
C67 C 0.63023(10) -0.26651(15) 0.36501(17) 0.0519(12) Uani 1 1 d . . . . .
H67 H 0.643457 -0.245642 0.377692 0.062 Uiso 1 1 calc R U . . .
C68 C 0.63197(10) -0.31246(15) 0.37932(18) 0.0558(13) Uani 1 1 d . . . . .
H68 H 0.646107 -0.322529 0.402038 0.067 Uiso 1 1 calc R U . . .
C69 C 0.61226(11) -0.34406(15) 0.3594(2) 0.0603(14) Uani 1 1 d . . . . .
C70 C 0.59062(11) -0.32801(16) 0.3269(2) 0.0643(14) Uani 1 1 d . . . . .
H70 H 0.577167 -0.348556 0.314462 0.077 Uiso 1 1 calc R U . . .
C71 C 0.58912(10) -0.28163(15) 0.3132(2) 0.0586(13) Uani 1 1 d . . . . .
H71 H 0.574710 -0.271111 0.291401 0.070 Uiso 1 1 calc R U . . .
C72 C 0.61473(14) -0.39421(17) 0.3751(2) 0.0754(17) Uani 1 1 d . . . . .
C73 C 0.54879(9) -0.07147(13) 0.55943(15) 0.0384(10) Uani 1 1 d . . . . .
C74 C 0.52916(8) -0.04705(14) 0.56153(15) 0.0374(10) Uani 1 1 d . . . . .
C75 C 0.50432(8) -0.02183(13) 0.56284(15) 0.0356(9) Uani 1 1 d . . . . .
C76 C 0.48089(8) -0.04644(13) 0.56327(15) 0.0389(10) Uani 1 1 d . . . . .
H76 H 0.481415 -0.078803 0.563316 0.047 Uiso 1 1 calc R U . . .
C77 C 0.45641(8) -0.02390(13) 0.56364(14) 0.0328(9) Uani 1 1 d . . . . .
C78 C 0.41074(8) -0.02670(14) 0.56732(15) 0.0389(10) Uani 1 1 d . . . . .
C79 C 0.40936(8) 0.02238(13) 0.56119(15) 0.0337(9) Uani 1 1 d . . . . .
C80 C 0.45523(8) 0.02515(13) 0.56241(15) 0.0375(10) Uani 1 1 d . . . . .
C81 C 0.47980(7) 0.05072(13) 0.56216(14) 0.0341(9) Uani 1 1 d . . . . .
H81 H 0.479355 0.083084 0.562025 0.041 Uiso 1 1 calc R U . . .
C82 C 0.50415(8) 0.02804(13) 0.56213(15) 0.0350(9) Uani 1 1 d . . . . .
C83 C 0.52875(8) 0.05290(13) 0.56295(15) 0.0354(9) Uani 1 1 d . . . . .
C84 C 0.55011(9) 0.07150(13) 0.56292(15) 0.0369(9) Uani 1 1 d . . . . .
C85 C 0.57605(8) 0.09345(13) 0.56267(15) 0.0371(10) Uani 1 1 d . . . . .
C86 C 0.57819(9) 0.14108(13) 0.56056(16) 0.0407(10) Uani 1 1 d . . . . .
H86 H 0.562767 0.159369 0.558887 0.049 Uiso 1 1 calc R U . . .
C87 C 0.60356(8) 0.16233(13) 0.56092(16) 0.0406(10) Uani 1 1 d . . . . .
C88 C 0.62949(9) 0.22815(14) 0.55565(16) 0.0433(11) Uani 1 1 d . . . . .
C89 C 0.65336(9) 0.20001(13) 0.56553(16) 0.0415(10) Uani 1 1 d . . . . .
C90 C 0.62715(8) 0.13454(13) 0.56539(16) 0.0383(10) Uani 1 1 d . . . . .
C91 C 0.62458(8) 0.08648(13) 0.56731(15) 0.0399(10) Uani 1 1 d . . . . .
H91 H 0.640000 0.068158 0.569741 0.048 Uiso 1 1 calc R U . . .
C92 C 0.59995(8) 0.06531(12) 0.56573(15) 0.0329(9) Uani 1 1 d . . . . .
C93 C 0.59825(8) 0.01550(13) 0.56680(15) 0.0374(10) Uani 1 1 d . . . . .
C94 C 0.59872(8) -0.02626(13) 0.56691(15) 0.0366(9) Uani 1 1 d . . . . .
C95 C 0.59808(8) -0.07552(13) 0.56450(15) 0.0356(9) Uani 1 1 d . . . . .
C96 C 0.62154(8) -0.10196(13) 0.56519(15) 0.0376(10) Uani 1 1 d . . . . .
H96 H 0.638286 -0.087604 0.570265 0.045 Uiso 1 1 calc R U . . .
C97 C 0.61975(8) -0.15012(13) 0.55822(15) 0.0363(9) Uani 1 1 d . . . . .
C98 C 0.64127(8) -0.21994(14) 0.54752(16) 0.0420(10) Uani 1 1 d . . . . .
C99 C 0.61541(9) -0.24291(14) 0.53902(17) 0.0468(11) Uani 1 1 d . . . . .
C100 C 0.59472(8) -0.17238(13) 0.55120(16) 0.0387(10) Uani 1 1 d . . . . .
C101 C 0.57124(9) -0.14606(14) 0.55244(17) 0.0446(11) Uani 1 1 d . . . . .
H101 H 0.554612 -0.160905 0.549019 0.053 Uiso 1 1 calc R U . . .
C102 C 0.57241(8) -0.09834(12) 0.55867(15) 0.0348(9) Uani 1 1 d . . . . .
C103 C 0.38756(8) -0.05831(14) 0.57638(16) 0.0382(10) Uani 1 1 d . . . . .
C104 C 0.38722(9) -0.10300(14) 0.55672(16) 0.0452(11) Uani 1 1 d . . . . .
H104 H 0.400899 -0.112278 0.538027 0.054 Uiso 1 1 calc R U . . .
C105 C 0.36693(10) -0.13389(16) 0.56446(17) 0.0511(12) Uani 1 1 d . . . . .
H105 H 0.366325 -0.162934 0.549125 0.061 Uiso 1 1 calc R U . . .
C106 C 0.34726(10) -0.12155(15) 0.59537(17) 0.0496(12) Uani 1 1 d . . . . .
C107 C 0.34792(9) -0.07706(16) 0.61694(17) 0.0486(11) Uani 1 1 d . . . . .
H107 H 0.335026 -0.068592 0.637733 0.058 Uiso 1 1 calc R U . . .
C108 C 0.36796(8) -0.04548(15) 0.60717(16) 0.0440(11) Uani 1 1 d . . . . .
H108 H 0.368273 -0.015869 0.621179 0.053 Uiso 1 1 calc R U . . .
C109 C 0.32486(10) -0.15323(18) 0.60189(19) 0.0531(12) Uani 1 1 d . . . . .
C110 C 0.38369(8) 0.04975(14) 0.55334(15) 0.0385(10) Uani 1 1 d . . . . .
C111 C 0.36029(8) 0.03273(16) 0.52720(17) 0.0465(11) Uani 1 1 d . . . . .
H111 H 0.359883 0.002536 0.514697 0.056 Uiso 1 1 calc R U . . .
C112 C 0.33726(8) 0.06082(16) 0.51953(17) 0.0466(11) Uani 1 1 d . . . . .
H112 H 0.321693 0.049122 0.501883 0.056 Uiso 1 1 calc R U . . .
C113 C 0.33751(9) 0.10569(17) 0.53796(17) 0.0491(12) Uani 1 1 d . . . . .
C114 C 0.36103(9) 0.12360(16) 0.56390(17) 0.0503(12) Uani 1 1 d . . . . .
H114 H 0.361320 0.153733 0.576577 0.060 Uiso 1 1 calc R U . . .
C115 C 0.38388(9) 0.09604(15) 0.57052(16) 0.0451(11) Uani 1 1 d . . . . .
H115 H 0.399682 0.108388 0.586657 0.054 Uiso 1 1 calc R U . . .
C116 C 0.31300(11) 0.1352(2) 0.5331(2) 0.0619(14) Uani 1 1 d . . . . .
C117 C 0.63023(10) 0.27868(14) 0.54323(17) 0.0466(11) Uani 1 1 d . . . . .
C118 C 0.61082(11) 0.30785(15) 0.5611(2) 0.0627(14) Uani 1 1 d . . . . .
H118 H 0.598359 0.295686 0.580934 0.075 Uiso 1 1 calc R U . . .
C119 C 0.61029(12) 0.35451(16) 0.5493(2) 0.0705(16) Uani 1 1 d . . . . .
H119 H 0.597780 0.374062 0.561782 0.085 Uiso 1 1 calc R U . . .
C120 C 0.62877(11) 0.37259(14) 0.51816(19) 0.0560(13) Uani 1 1 d . . . . .
C121 C 0.64707(11) 0.34360(15) 0.50064(19) 0.0590(13) Uani 1 1 d . . . . .
H121 H 0.658993 0.355231 0.479443 0.071 Uiso 1 1 calc R U . . .
C122 C 0.64824(11) 0.29733(15) 0.51375(18) 0.0563(13) Uani 1 1 d . . . . .
H122 H 0.661429 0.278421 0.502466 0.068 Uiso 1 1 calc R U . . .
C123 C 0.62739(13) 0.42261(18) 0.5037(2) 0.0698(16) Uani 1 1 d . . . . .
C124 C 0.68080(9) 0.22053(14) 0.57410(17) 0.0447(11) Uani 1 1 d . . . . .
C125 C 0.70106(10) 0.20406(16) 0.54839(18) 0.0526(12) Uani 1 1 d . . . . .
H125 H 0.697517 0.179617 0.526003 0.063 Uiso 1 1 calc R U . . .
C126 C 0.72717(10) 0.22329(18) 0.55509(19) 0.0593(13) Uani 1 1 d . . . . .
H126 H 0.740594 0.212974 0.536353 0.071 Uiso 1 1 calc R U . . .
C127 C 0.73213(10) 0.25805(17) 0.59052(19) 0.0565(13) Uani 1 1 d . . . . .
C128 C 0.71232(10) 0.27380(18) 0.61845(19) 0.0588(13) Uani 1 1 d . . . . .
H128 H 0.716315 0.296605 0.642615 0.071 Uiso 1 1 calc R U . . .
C129 C 0.68636(10) 0.25558(16) 0.61050(19) 0.0574(13) Uani 1 1 d . . . . .
H129 H 0.672902 0.266368 0.628899 0.069 Uiso 1 1 calc R U . . .
C130 C 0.75944(11) 0.28016(19) 0.5980(2) 0.0626(14) Uani 1 1 d . . . . .
C131 C 0.66761(9) -0.24360(14) 0.54419(18) 0.0445(11) Uani 1 1 d . . . . .
C132 C 0.67183(10) -0.27210(17) 0.50444(19) 0.0584(13) Uani 1 1 d . . . . .
H132 H 0.657690 -0.278895 0.480205 0.070 Uiso 1 1 calc R U . . .
C133 C 0.69727(11) -0.29062(18) 0.5007(2) 0.0648(14) Uani 1 1 d . . . . .
H133 H 0.700163 -0.309390 0.473666 0.078 Uiso 1 1 calc R U . . .
C134 C 0.71824(9) -0.28126(17) 0.53706(19) 0.0525(12) Uani 1 1 d . . . . .
C135 C 0.71417(10) -0.25324(18) 0.5771(2) 0.0634(14) Uani 1 1 d . . . . .
H135 H 0.728203 -0.246818 0.601729 0.076 Uiso 1 1 calc R U . . .
C136 C 0.68880(10) -0.23487(17) 0.5801(2) 0.0614(14) Uani 1 1 d . . . . .
H136 H 0.685952 -0.216036 0.607091 0.074 Uiso 1 1 calc R U . . .
C137 C 0.74551(11) -0.30135(19) 0.5324(2) 0.0633(14) Uani 1 1 d . . . . .
C138 C 0.61121(10) -0.29265(15) 0.52804(19) 0.0511(12) Uani 1 1 d . . . . .
C139 C 0.62562(11) -0.32732(17) 0.5539(2) 0.0716(16) Uani 1 1 d . . . . .
H139 H 0.638754 -0.319491 0.579604 0.086 Uiso 1 1 calc R U . . .
C140 C 0.62089(12) -0.37387(19) 0.5421(3) 0.086(2) Uani 1 1 d . . . . .
H140 H 0.630989 -0.396824 0.559808 0.104 Uiso 1 1 calc R U . . .
C141 C 0.60137(12) -0.38628(16) 0.5046(3) 0.0751(17) Uani 1 1 d . . . . .
C142 C 0.58636(12) -0.35191(16) 0.4788(2) 0.0712(16) Uani 1 1 d . . . . .
H142 H 0.572870 -0.359913 0.453795 0.085 Uiso 1 1 calc R U . . .
C143 C 0.59143(11) -0.30527(15) 0.4904(2) 0.0620(14) Uani 1 1 d . . . . .
H143 H 0.581421 -0.282278 0.472583 0.074 Uiso 1 1 calc R U . . .
C144 C 0.59641(15) -0.4363(2) 0.4892(3) 0.089(2) Uani 1 1 d . . . . .
C145 C 0.54300(12) 0.2051(2) 0.6809(2) 0.0711(16) Uani 1 1 d . . . . .
C146 C 0.55120(13) 0.15928(19) 0.6833(2) 0.0742(16) Uani 1 1 d . . . . .
H146 H 0.538666 0.135565 0.684985 0.089 Uiso 1 1 calc R U . . .
C147 C 0.57795(14) 0.1489(2) 0.6830(2) 0.0766(17) Uani 1 1 d . . . . .
H147 H 0.583675 0.118087 0.683652 0.092 Uiso 1 1 calc R U . . .
C148 C 0.59597(12) 0.1840(2) 0.6818(2) 0.0727(16) Uani 1 1 d . . . . .
H148 H 0.614108 0.176590 0.682310 0.087 Uiso 1 1 calc R U . . .
C149 C 0.58848(13) 0.2306(2) 0.6799(2) 0.0800(17) Uani 1 1 d . . . . .
H149 H 0.601139 0.254197 0.679041 0.096 Uiso 1 1 calc R U . . .
C150 C 0.56104(12) 0.24024(19) 0.6792(2) 0.0758(17) Uani 1 1 d . . . . .
H150 H 0.555094 0.270930 0.677469 0.091 Uiso 1 1 calc R U . . .
C151 C 0.51357(15) 0.2141(3) 0.6813(3) 0.093(2) Uani 1 1 d . . . . .
C152 C 0.47932(14) 0.2691(3) 0.6875(3) 0.130(3) Uani 1 1 d . . . . .
H15A H 0.472645 0.253101 0.714919 0.156 Uiso 1 1 calc R U . . .
H15B H 0.469429 0.259275 0.656731 0.156 Uiso 1 1 calc R U . . .
H15C H 0.477149 0.302059 0.691474 0.156 Uiso 1 1 calc R U . . .
C153 C 0.6574(2) 0.3990(4) 0.6492(4) 0.135(3) Uani 1 1 d D U . . .
C154 C 0.6519(2) 0.4449(4) 0.6309(4) 0.173(4) Uani 1 1 d D U . . .
H154 H 0.635705 0.459549 0.635364 0.207 Uiso 1 1 calc R U . . .
C155 C 0.6720(3) 0.4681(5) 0.6054(5) 0.219(6) Uani 1 1 d D U . . .
H155 H 0.668753 0.497569 0.591815 0.263 Uiso 1 1 calc R U . . .
C156 C 0.6959(3) 0.4460(6) 0.6014(5) 0.196(5) Uani 1 1 d D U . . .
H156 H 0.709039 0.461579 0.585951 0.235 Uiso 1 1 calc R U . . .
C157 C 0.7011(3) 0.4036(5) 0.6187(6) 0.227(6) Uani 1 1 d D U . . .
H157 H 0.717237 0.389150 0.613791 0.273 Uiso 1 1 calc R U . . .
C158 C 0.6825(3) 0.3813(4) 0.6437(5) 0.209(5) Uani 1 1 d D U . . .
H158 H 0.687043 0.352465 0.657843 0.250 Uiso 1 1 calc R U . . .
C159 C 0.6374(3) 0.3716(5) 0.6723(4) 0.148(4) Uani 1 1 d . . . . .
C160 C 0.5940(3) 0.3708(5) 0.7004(5) 0.272(9) Uani 1 1 d . . . . .
H16A H 0.578961 0.391333 0.702298 0.327 Uiso 1 1 calc R U . . .
H16B H 0.588264 0.344209 0.680328 0.327 Uiso 1 1 calc R U . . .
H16C H 0.600664 0.360688 0.733353 0.327 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C37 O2 H2O 109.5 . . ?
C44 O3 H3O 109.5 . . ?
C51 O5 H5O 109.5 . . ?
C58 O8 H8O 109.5 . . ?
C65 O9 H9O 109.5 . . ?
C72 O12 H12O 109.5 . . ?
C109 O13 H13O 109.5 . . ?
C116 O15 H15O 109.5 . . ?
C123 O18 H18O 109.5 . . ?
C130 O19 H19O 109.5 . . ?
C137 O21 H21O 109.5 . . ?
C144 O23 H23O 109.5 . . ?
C151 O26 C152 115.2(6) . . ?
C159 O28 C160 117.5(10) . . ?
C6 N1 C5 118.0(3) . . ?
C7 N2 C8 117.3(3) . . ?
C16 N3 C15 117.3(4) . . ?
C17 N4 C18 117.4(4) . . ?
C26 N5 C25 117.5(4) . . ?
C27 N6 C28 117.3(4) . . ?
C78 N7 C77 117.6(3) . . ?
C79 N8 C80 117.3(3) . . ?
C88 N9 C87 118.0(4) . . ?
C89 N10 C90 117.3(4) . . ?
C98 N11 C97 117.4(4) . . ?
C99 N12 C100 117.8(4) . . ?
C2 C1 C30 178.0(4) . . ?
C1 C2 C3 179.5(5) . . ?
C4 C3 C10 119.6(4) . . ?
C4 C3 C2 121.1(3) . . ?
C10 C3 C2 119.3(4) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 120.2(3) . . ?
N1 C5 C8 121.0(4) . . ?
C4 C5 C8 118.8(4) . . ?
N1 C6 C7 120.4(4) . . ?
N1 C6 C31 115.4(3) . . ?
C7 C6 C31 124.2(4) . . ?
N2 C7 C6 121.8(4) . . ?
N2 C7 C38 113.8(3) . . ?
C6 C7 C38 124.4(4) . . ?
N2 C8 C9 119.4(3) . . ?
N2 C8 C5 120.6(4) . . ?
C9 C8 C5 119.8(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C3 120.5(4) . . ?
C9 C10 C11 119.3(4) . . ?
C3 C10 C11 120.3(4) . . ?
C12 C11 C10 177.7(5) . . ?
C11 C12 C13 178.7(5) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 C20 119.7(4) . . ?
C12 C13 C20 118.4(3) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N3 C15 C18 121.7(4) . . ?
N3 C15 C14 119.3(4) . . ?
C18 C15 C14 119.0(4) . . ?
N3 C16 C17 121.8(4) . . ?
N3 C16 C45 114.2(4) . . ?
C17 C16 C45 124.0(4) . . ?
N4 C17 C16 121.0(4) . . ?
N4 C17 C52 114.2(4) . . ?
C16 C17 C52 124.7(4) . . ?
N4 C18 C15 120.7(4) . . ?
N4 C18 C19 119.0(4) . . ?
C15 C18 C19 120.3(4) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 C13 118.7(3) . . ?
C21 C20 C13 119.8(4) . . ?
C22 C21 C20 175.5(5) . . ?
C21 C22 C23 176.2(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 C30 119.3(3) . . ?
C22 C23 C30 120.7(3) . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N5 C25 C24 119.2(4) . . ?
N5 C25 C28 121.0(3) . . ?
C24 C25 C28 119.7(4) . . ?
N5 C26 C27 121.9(4) . . ?
N5 C26 C59 115.6(4) . . ?
C27 C26 C59 122.5(4) . . ?
N6 C27 C26 120.8(4) . . ?
N6 C27 C66 116.0(4) . . ?
C26 C27 C66 123.2(4) . . ?
N6 C28 C25 120.6(4) . . ?
N6 C28 C29 119.5(4) . . ?
C25 C28 C29 119.8(4) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C1 121.1(4) . . ?
C29 C30 C23 119.9(4) . . ?
C1 C30 C23 119.0(3) . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 C6 118.9(4) . . ?
C36 C31 C6 121.8(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 C37 120.9(4) . . ?
C33 C34 C37 119.6(4) . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O2 C37 O1 124.5(5) . . ?
O2 C37 C34 117.4(4) . . ?
O1 C37 C34 118.1(5) . . ?
C39 C38 C43 119.1(4) . . ?
C39 C38 C7 118.2(4) . . ?
C43 C38 C7 122.7(4) . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 C44 122.2(4) . . ?
C40 C41 C44 117.8(4) . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C38 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
O4 C44 O3 122.8(4) . . ?
O4 C44 C41 121.7(4) . . ?
O3 C44 C41 115.4(4) . . ?
C50 C45 C46 118.0(4) . . ?
C50 C45 C16 119.2(4) . . ?
C46 C45 C16 122.8(5) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 C51 118.9(6) . . ?
C49 C48 C51 121.0(6) . . ?
C50 C49 C48 118.0(5) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C45 123.3(5) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
O6 C51 O5 124.3(6) . . ?
O6 C51 C48 121.1(7) . . ?
O5 C51 C48 114.6(6) . . ?
C57 C52 C53 119.4(4) . . ?
C57 C52 C17 122.0(4) . . ?
C53 C52 C17 118.6(4) . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 121.6(5) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 C58 120.7(5) . . ?
C54 C55 C58 120.4(5) . . ?
C55 C56 C57 119.7(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C52 C57 C56 120.7(5) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
O8 C58 O7 124.1(5) . . ?
O8 C58 C55 118.6(5) . . ?
O7 C58 C55 117.3(5) . . ?
C64 C59 C60 120.0(4) . . ?
C64 C59 C26 120.5(4) . . ?
C60 C59 C26 119.5(4) . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 121.2(5) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C63 118.4(4) . . ?
C61 C62 C65 122.5(5) . . ?
C63 C62 C65 119.0(4) . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C59 C64 C63 119.4(4) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
O10 C65 O9 123.3(4) . . ?
O10 C65 C62 122.2(5) . . ?
O9 C65 C62 114.5(5) . . ?
C71 C66 C67 119.9(4) . . ?
C71 C66 C27 119.9(4) . . ?
C67 C66 C27 120.2(4) . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 119.5(4) . . ?
C70 C69 C72 121.9(5) . . ?
C68 C69 C72 118.6(5) . . ?
C71 C70 C69 120.2(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C66 C71 C70 120.2(5) . . ?
C66 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
O11 C72 O12 124.1(5) . . ?
O11 C72 C69 122.7(6) . . ?
O12 C72 C69 113.1(5) . . ?
C74 C73 C102 177.1(4) . . ?
C73 C74 C75 174.6(4) . . ?
C76 C75 C82 120.9(4) . . ?
C76 C75 C74 118.7(3) . . ?
C82 C75 C74 120.4(4) . . ?
C75 C76 C77 121.0(4) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
N7 C77 C76 119.3(3) . . ?
N7 C77 C80 120.6(4) . . ?
C76 C77 C80 120.1(4) . . ?
N7 C78 C79 121.3(4) . . ?
N7 C78 C103 112.8(3) . . ?
C79 C78 C103 125.9(4) . . ?
N8 C79 C78 121.5(4) . . ?
N8 C79 C110 113.9(3) . . ?
C78 C79 C110 124.5(4) . . ?
N8 C80 C77 121.2(4) . . ?
N8 C80 C81 120.2(3) . . ?
C77 C80 C81 118.6(4) . . ?
C82 C81 C80 121.0(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 121.6(4) . . ?
C81 C82 C75 118.4(4) . . ?
C83 C82 C75 119.9(4) . . ?
C84 C83 C82 176.3(4) . . ?
C83 C84 C85 179.3(5) . . ?
C86 C85 C92 119.6(4) . . ?
C86 C85 C84 120.6(4) . . ?
C92 C85 C84 119.7(3) . . ?
C85 C86 C87 120.4(4) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
N9 C87 C86 119.8(4) . . ?
N9 C87 C90 120.4(4) . . ?
C86 C87 C90 119.8(4) . . ?
N9 C88 C89 120.8(4) . . ?
N9 C88 C117 116.0(4) . . ?
C89 C88 C117 123.2(4) . . ?
N10 C89 C88 121.8(4) . . ?
N10 C89 C124 115.7(4) . . ?
C88 C89 C124 122.5(3) . . ?
N10 C90 C91 119.9(4) . . ?
N10 C90 C87 121.2(3) . . ?
C91 C90 C87 118.9(4) . . ?
C92 C91 C90 121.8(4) . . ?
C92 C91 H91 119.1 . . ?
C90 C91 H91 119.1 . . ?
C91 C92 C93 119.8(4) . . ?
C91 C92 C85 119.4(3) . . ?
C93 C92 C85 120.8(3) . . ?
C94 C93 C92 175.3(5) . . ?
C93 C94 C95 176.5(5) . . ?
C96 C95 C94 121.9(4) . . ?
C96 C95 C102 119.6(3) . . ?
C94 C95 C102 118.5(4) . . ?
C95 C96 C97 119.7(4) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
N11 C97 C96 118.0(4) . . ?
N11 C97 C100 121.1(3) . . ?
C96 C97 C100 120.9(4) . . ?
N11 C98 C99 121.7(4) . . ?
N11 C98 C131 114.1(4) . . ?
C99 C98 C131 124.2(4) . . ?
N12 C99 C98 120.7(4) . . ?
N12 C99 C138 113.8(4) . . ?
C98 C99 C138 125.5(4) . . ?
N12 C100 C101 119.3(4) . . ?
N12 C100 C97 121.3(4) . . ?
C101 C100 C97 119.3(4) . . ?
C102 C101 C100 121.0(4) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C101 C102 C73 121.3(4) . . ?
C101 C102 C95 119.5(4) . . ?
C73 C102 C95 119.2(3) . . ?
C104 C103 C108 119.3(4) . . ?
C104 C103 C78 118.2(4) . . ?
C108 C103 C78 122.3(4) . . ?
C105 C104 C103 121.1(4) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 C106 120.1(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C107 119.3(4) . . ?
C105 C106 C109 120.5(4) . . ?
C107 C106 C109 120.0(5) . . ?
C108 C107 C106 120.0(5) . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C103 120.1(4) . . ?
C107 C108 H108 119.9 . . ?
C103 C108 H108 119.9 . . ?
O13 C109 O14 124.1(5) . . ?
O13 C109 C106 117.9(5) . . ?
O14 C109 C106 118.0(5) . . ?
C111 C110 C115 118.4(4) . . ?
C111 C110 C79 123.3(4) . . ?
C115 C110 C79 118.2(4) . . ?
C110 C111 C112 120.4(4) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C113 C112 C111 120.5(4) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 119.8(4) . . ?
C112 C113 C116 121.8(5) . . ?
C114 C113 C116 118.4(5) . . ?
C115 C114 C113 119.4(4) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C110 121.4(4) . . ?
C114 C115 H115 119.3 . . ?
C110 C115 H115 119.3 . . ?
O16 C116 O15 123.0(5) . . ?
O16 C116 C113 121.6(5) . . ?
O15 C116 C113 115.4(5) . . ?
C122 C117 C118 119.0(4) . . ?
C122 C117 C88 122.9(4) . . ?
C118 C117 C88 118.0(4) . . ?
C119 C118 C117 119.8(5) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C118 C119 C120 119.9(5) . . ?
C118 C119 H119 120.1 . . ?
C120 C119 H119 120.1 . . ?
C121 C120 C119 119.2(4) . . ?
C121 C120 C123 121.0(5) . . ?
C119 C120 C123 119.7(5) . . ?
C120 C121 C122 121.0(5) . . ?
C120 C121 H121 119.5 . . ?
C122 C121 H121 119.5 . . ?
C117 C122 C121 120.9(5) . . ?
C117 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
O18 C123 O17 123.6(5) . . ?
O18 C123 C120 120.5(6) . . ?
O17 C123 C120 115.8(5) . . ?
C125 C124 C129 119.7(4) . . ?
C125 C124 C89 120.2(4) . . ?
C129 C124 C89 120.0(4) . . ?
C124 C125 C126 121.6(4) . . ?
C124 C125 H125 119.2 . . ?
C126 C125 H125 119.2 . . ?
C127 C126 C125 117.8(5) . . ?
C127 C126 H126 121.1 . . ?
C125 C126 H126 121.1 . . ?
C128 C127 C126 121.7(5) . . ?
C128 C127 C130 118.9(5) . . ?
C126 C127 C130 119.5(5) . . ?
C127 C128 C129 120.2(5) . . ?
C127 C128 H128 119.9 . . ?
C129 C128 H128 119.9 . . ?
C128 C129 C124 119.0(5) . . ?
C128 C129 H129 120.5 . . ?
C124 C129 H129 120.5 . . ?
O19 C130 O20 124.8(5) . . ?
O19 C130 C127 117.4(5) . . ?
O20 C130 C127 117.8(5) . . ?
C136 C131 C132 118.8(4) . . ?
C136 C131 C98 119.5(4) . . ?
C132 C131 C98 121.6(4) . . ?
C131 C132 C133 119.9(5) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 H132 120.1 . . ?
C134 C133 C132 120.3(5) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 120.3(5) . . ?
C135 C134 C137 120.1(5) . . ?
C133 C134 C137 119.6(5) . . ?
C134 C135 C136 118.7(5) . . ?
C134 C135 H135 120.7 . . ?
C136 C135 H135 120.7 . . ?
C131 C136 C135 122.1(5) . . ?
C131 C136 H136 118.9 . . ?
C135 C136 H136 118.9 . . ?
O22 C137 O21 124.0(5) . . ?
O22 C137 C134 119.8(5) . . ?
O21 C137 C134 116.1(5) . . ?
C139 C138 C143 118.3(4) . . ?
C139 C138 C99 123.2(5) . . ?
C143 C138 C99 118.5(4) . . ?
C138 C139 C140 121.1(6) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C141 C140 C139 120.5(5) . . ?
C141 C140 H140 119.8 . . ?
C139 C140 H140 119.8 . . ?
C140 C141 C142 119.3(5) . . ?
C140 C141 C144 122.1(6) . . ?
C142 C141 C144 118.6(6) . . ?
C141 C142 C143 120.0(6) . . ?
C141 C142 H142 120.0 . . ?
C143 C142 H142 120.0 . . ?
C138 C143 C142 120.9(5) . . ?
C138 C143 H143 119.6 . . ?
C142 C143 H143 119.6 . . ?
O23 C144 O24 123.7(6) . . ?
O23 C144 C141 117.1(7) . . ?
O24 C144 C141 119.1(6) . . ?
C150 C145 C146 121.1(6) . . ?
C150 C145 C151 121.9(6) . . ?
C146 C145 C151 117.0(6) . . ?
C147 C146 C145 119.6(6) . . ?
C147 C146 H146 120.2 . . ?
C145 C146 H146 120.2 . . ?
C148 C147 C146 119.3(6) . . ?
C148 C147 H147 120.3 . . ?
C146 C147 H147 120.3 . . ?
C147 C148 C149 122.7(6) . . ?
C147 C148 H148 118.6 . . ?
C149 C148 H148 118.6 . . ?
C148 C149 C150 116.9(6) . . ?
C148 C149 H149 121.6 . . ?
C150 C149 H149 121.6 . . ?
C145 C150 C149 120.4(6) . . ?
C145 C150 H150 119.8 . . ?
C149 C150 H150 119.8 . . ?
O25 C151 O26 122.9(7) . . ?
O25 C151 C145 124.2(7) . . ?
O26 C151 C145 112.9(6) . . ?
O26 C152 H15A 109.5 . . ?
O26 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
O26 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C158 C153 C154 116.7(11) . . ?
C158 C153 C159 121.3(12) . . ?
C154 C153 C159 122.0(11) . . ?
C153 C154 C155 118.3(11) . . ?
C153 C154 H154 120.9 . . ?
C155 C154 H154 120.9 . . ?
C156 C155 C154 118.9(12) . . ?
C156 C155 H155 120.5 . . ?
C154 C155 H155 120.5 . . ?
C157 C156 C155 122.8(14) . . ?
C157 C156 H156 118.6 . . ?
C155 C156 H156 118.6 . . ?
C156 C157 C158 119.2(14) . . ?
C156 C157 H157 120.4 . . ?
C158 C157 H157 120.4 . . ?
C157 C158 C153 123.8(13) . . ?
C157 C158 H158 118.1 . . ?
C153 C158 H158 118.1 . . ?
O27 C159 O28 124.7(13) . . ?
O27 C159 C153 121.8(14) . . ?
O28 C159 C153 113.4(11) . . ?
O28 C160 H16A 109.5 . . ?
O28 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
O28 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 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
O1 C37 1.267(6) . ?
O2 C37 1.257(6) . ?
O2 H2O 0.8200 . ?
O3 C44 1.305(6) . ?
O3 H3O 0.8200 . ?
O4 C44 1.239(6) . ?
O5 C51 1.282(8) . ?
O5 H5O 0.8200 . ?
O6 C51 1.225(7) . ?
O7 C58 1.280(6) . ?
O8 C58 1.242(6) . ?
O8 H8O 0.8200 . ?
O9 C65 1.297(6) . ?
O9 H9O 0.8200 . ?
O10 C65 1.248(6) . ?
O11 C72 1.216(7) . ?
O12 C72 1.309(7) . ?
O12 H12O 0.8200 . ?
O13 C109 1.254(6) . ?
O13 H13O 0.8200 . ?
O14 C109 1.259(6) . ?
O15 C116 1.303(6) . ?
O15 H15O 0.8200 . ?
O16 C116 1.235(6) . ?
O17 C123 1.318(7) . ?
O18 C123 1.240(7) . ?
O18 H18O 0.8200 . ?
O19 C130 1.256(6) . ?
O19 H19O 0.8200 . ?
O20 C130 1.260(6) . ?
O21 C137 1.278(6) . ?
O21 H21O 0.8200 . ?
O22 C137 1.251(6) . ?
O23 C144 1.229(7) . ?
O23 H23O 0.8200 . ?
O24 C144 1.255(8) . ?
O25 C151 1.228(7) . ?
O26 C151 1.310(8) . ?
O26 C152 1.471(7) . ?
O27 C159 1.196(12) . ?
O28 C159 1.327(13) . ?
O28 C160 1.449(12) . ?
N1 C6 1.335(5) . ?
N1 C5 1.356(5) . ?
N2 C7 1.332(5) . ?
N2 C8 1.360(5) . ?
N3 C16 1.319(6) . ?
N3 C15 1.354(5) . ?
N4 C17 1.322(5) . ?
N4 C18 1.374(5) . ?
N5 C26 1.325(5) . ?
N5 C25 1.362(5) . ?
N6 C27 1.336(5) . ?
N6 C28 1.377(5) . ?
N7 C78 1.327(5) . ?
N7 C77 1.358(5) . ?
N8 C79 1.324(5) . ?
N8 C80 1.357(5) . ?
N9 C88 1.324(5) . ?
N9 C87 1.365(5) . ?
N10 C89 1.317(5) . ?
N10 C90 1.367(5) . ?
N11 C98 1.326(5) . ?
N11 C97 1.375(5) . ?
N12 C99 1.331(5) . ?
N12 C100 1.372(5) . ?
C1 C2 1.198(5) . ?
C1 C30 1.427(5) . ?
C2 C3 1.440(6) . ?
C3 C4 1.374(5) . ?
C3 C10 1.438(5) . ?
C4 C5 1.418(5) . ?
C4 H4 0.9300 . ?
C5 C8 1.423(5) . ?
C6 C7 1.433(5) . ?
C6 C31 1.496(6) . ?
C7 C38 1.499(5) . ?
C8 C9 1.411(5) . ?
C9 C10 1.359(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.440(5) . ?
C11 C12 1.186(5) . ?
C12 C13 1.435(6) . ?
C13 C14 1.364(5) . ?
C13 C20 1.446(5) . ?
C14 C15 1.405(6) . ?
C14 H14 0.9300 . ?
C15 C18 1.398(6) . ?
C16 C17 1.433(6) . ?
C16 C45 1.508(6) . ?
C17 C52 1.500(6) . ?
C18 C19 1.406(5) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.426(5) . ?
C21 C22 1.192(5) . ?
C22 C23 1.425(5) . ?
C23 C24 1.386(5) . ?
C23 C30 1.453(5) . ?
C24 C25 1.398(5) . ?
C24 H24 0.9300 . ?
C25 C28 1.417(5) . ?
C26 C27 1.433(6) . ?
C26 C59 1.508(6) . ?
C27 C66 1.484(5) . ?
C28 C29 1.420(5) . ?
C29 C30 1.372(5) . ?
C29 H29 0.9300 . ?
C31 C32 1.385(6) . ?
C31 C36 1.389(6) . ?
C32 C33 1.382(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(6) . ?
C34 C37 1.488(6) . ?
C35 C36 1.384(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C38 C39 1.395(5) . ?
C38 C43 1.405(6) . ?
C39 C40 1.374(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(6) . ?
C41 C44 1.483(6) . ?
C42 C43 1.374(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C45 C50 1.370(7) . ?
C45 C46 1.379(6) . ?
C46 C47 1.386(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.394(7) . ?
C48 C51 1.512(7) . ?
C49 C50 1.363(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C52 C57 1.376(6) . ?
C52 C53 1.392(6) . ?
C53 C54 1.359(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(7) . ?
C55 C58 1.492(7) . ?
C56 C57 1.388(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C59 C64 1.383(6) . ?
C59 C60 1.387(6) . ?
C60 C61 1.371(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(7) . ?
C62 C65 1.473(6) . ?
C63 C64 1.386(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C66 C71 1.379(6) . ?
C66 C67 1.390(6) . ?
C67 C68 1.375(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.404(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.395(7) . ?
C69 C72 1.503(6) . ?
C70 C71 1.382(6) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C73 C74 1.212(5) . ?
C73 C102 1.413(5) . ?
C74 C75 1.441(6) . ?
C75 C76 1.369(5) . ?
C75 C82 1.433(5) . ?
C76 C77 1.385(5) . ?
C76 H76 0.9300 . ?
C77 C80 1.411(5) . ?
C78 C79 1.420(5) . ?
C78 C103 1.512(6) . ?
C79 C110 1.500(5) . ?
C80 C81 1.432(5) . ?
C81 C82 1.381(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.420(5) . ?
C83 C84 1.194(5) . ?
C84 C85 1.442(6) . ?
C85 C86 1.374(5) . ?
C85 C92 1.438(5) . ?
C86 C87 1.407(6) . ?
C86 H86 0.9300 . ?
C87 C90 1.418(6) . ?
C88 C89 1.442(6) . ?
C88 C117 1.491(6) . ?
C89 C124 1.488(6) . ?
C90 C91 1.388(5) . ?
C91 C92 1.370(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.434(5) . ?
C93 C94 1.200(5) . ?
C94 C95 1.417(5) . ?
C95 C96 1.395(5) . ?
C95 C102 1.435(5) . ?
C96 C97 1.398(5) . ?
C96 H96 0.9300 . ?
C97 C100 1.400(5) . ?
C98 C99 1.448(6) . ?
C98 C131 1.493(6) . ?
C99 C138 1.470(6) . ?
C100 C101 1.399(6) . ?
C101 C102 1.382(5) . ?
C101 H101 0.9300 . ?
C103 C104 1.388(6) . ?
C103 C108 1.398(6) . ?
C104 C105 1.380(6) . ?
C104 H104 0.9300 . ?
C105 C106 1.400(6) . ?
C105 H105 0.9300 . ?
C106 C107 1.403(6) . ?
C106 C109 1.468(6) . ?
C107 C108 1.397(6) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C110 C111 1.388(6) . ?
C110 C115 1.408(6) . ?
C111 C112 1.403(6) . ?
C111 H111 0.9300 . ?
C112 C113 1.381(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.400(6) . ?
C113 C116 1.484(6) . ?
C114 C115 1.386(6) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C117 C122 1.371(6) . ?
C117 C118 1.406(7) . ?
C118 C119 1.377(6) . ?
C118 H118 0.9300 . ?
C119 C120 1.410(7) . ?
C119 H119 0.9300 . ?
C120 C121 1.358(7) . ?
C120 C123 1.488(6) . ?
C121 C122 1.375(6) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C124 C125 1.370(6) . ?
C124 C129 1.412(6) . ?
C125 C126 1.411(6) . ?
C125 H125 0.9300 . ?
C126 C127 1.385(7) . ?
C126 H126 0.9300 . ?
C127 C128 1.382(7) . ?
C127 C130 1.500(7) . ?
C128 C129 1.394(6) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C131 C136 1.378(6) . ?
C131 C132 1.381(6) . ?
C132 C133 1.392(7) . ?
C132 H132 0.9300 . ?
C133 C134 1.382(7) . ?
C133 H133 0.9300 . ?
C134 C135 1.379(7) . ?
C134 C137 1.498(7) . ?
C135 C136 1.384(6) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C138 C139 1.374(6) . ?
C138 C143 1.387(7) . ?
C139 C140 1.389(7) . ?
C139 H139 0.9300 . ?
C140 C141 1.375(8) . ?
C140 H140 0.9300 . ?
C141 C142 1.381(8) . ?
C141 C144 1.510(8) . ?
C142 C143 1.393(6) . ?
C142 H142 0.9300 . ?
C143 H143 0.9300 . ?
C145 C150 1.359(7) . ?
C145 C146 1.377(7) . ?
C145 C151 1.494(9) . ?
C146 C147 1.371(8) . ?
C146 H146 0.9300 . ?
C147 C148 1.354(8) . ?
C147 H147 0.9300 . ?
C148 C149 1.389(8) . ?
C148 H148 0.9300 . ?
C149 C150 1.398(8) . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 0.9600 . ?
C153 C158 1.376(11) . ?
C153 C154 1.425(11) . ?
C153 C159 1.462(14) . ?
C154 C155 1.439(12) . ?
C154 H154 0.9300 . ?
C155 C156 1.366(13) . ?
C155 H155 0.9300 . ?
C156 C157 1.319(13) . ?
C156 H156 0.9300 . ?
C157 C158 1.365(13) . ?
C157 H157 0.9300 . ?
C158 H158 0.9300 . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2O O7 . . 3_445 2.647(5) 0.820 1.847 164.9 no
O3 H3O O10 . . 3_455 2.659(5) 0.820 1.844 172.6 no
O5 H5O O24 . . 1_565 2.504(6) 0.820 1.719 159.6 no
O8 H8O O1 . . 3_555 2.623(5) 0.820 1.821 165.2 no
O9 H9O O4 . . 3_545 2.592(5) 0.820 1.784 167.9 no
O12 H12O O6 . . 1_545 2.599(5) 0.820 1.785 171.7 no
O13 H13O O20 . . 3_445 2.623(5) 0.820 1.850 156.5 no
O15 H15O O22 . . 3_455 2.639(6) 0.820 1.826 170.4 no
O18 H18O O29 . . . 2.411(5) 0.820 1.681 147.3 no
O19 H19O O14 . . 3_555 2.640(6) 0.820 1.833 167.7 no
O21 H21O O16 . . 3_545 2.668(5) 0.820 1.853 171.8 no
O23 H23O O17 . . 1_545 2.586(5) 0.820 1.922 137.3 no
O23 H23O O29 . . 1_545 2.561(7) 0.820 2.522 83.4 no
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
C10 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 C5 -178.5(4) . . . . ?
C6 N1 C5 C4 -177.3(4) . . . . ?
C6 N1 C5 C8 4.0(6) . . . . ?
C3 C4 C5 N1 -178.0(4) . . . . ?
C3 C4 C5 C8 0.7(6) . . . . ?
C5 N1 C6 C7 4.7(6) . . . . ?
C5 N1 C6 C31 -173.5(3) . . . . ?
C8 N2 C7 C6 6.7(6) . . . . ?
C8 N2 C7 C38 -173.2(3) . . . . ?
N1 C6 C7 N2 -10.5(6) . . . . ?
C31 C6 C7 N2 167.5(4) . . . . ?
N1 C6 C7 C38 169.4(4) . . . . ?
C31 C6 C7 C38 -12.7(6) . . . . ?
C7 N2 C8 C9 177.1(4) . . . . ?
C7 N2 C8 C5 2.0(6) . . . . ?
N1 C5 C8 N2 -7.7(6) . . . . ?
C4 C5 C8 N2 173.6(4) . . . . ?
N1 C5 C8 C9 177.3(4) . . . . ?
C4 C5 C8 C9 -1.4(6) . . . . ?
N2 C8 C9 C10 -174.5(4) . . . . ?
C5 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C3 1.0(6) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C4 C3 C10 C9 -1.7(6) . . . . ?
C2 C3 C10 C9 177.6(4) . . . . ?
C4 C3 C10 C11 177.4(4) . . . . ?
C2 C3 C10 C11 -3.3(6) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C20 C13 C14 C15 0.3(7) . . . . ?
C16 N3 C15 C18 -1.8(7) . . . . ?
C16 N3 C15 C14 179.4(4) . . . . ?
C13 C14 C15 N3 -178.2(4) . . . . ?
C13 C14 C15 C18 3.0(7) . . . . ?
C15 N3 C16 C17 0.5(7) . . . . ?
C15 N3 C16 C45 179.7(4) . . . . ?
C18 N4 C17 C16 -1.7(6) . . . . ?
C18 N4 C17 C52 175.8(4) . . . . ?
N3 C16 C17 N4 1.3(7) . . . . ?
C45 C16 C17 N4 -177.8(4) . . . . ?
N3 C16 C17 C52 -175.9(4) . . . . ?
C45 C16 C17 C52 5.0(7) . . . . ?
C17 N4 C18 C15 0.4(6) . . . . ?
C17 N4 C18 C19 -176.6(4) . . . . ?
N3 C15 C18 N4 1.4(7) . . . . ?
C14 C15 C18 N4 -179.8(4) . . . . ?
N3 C15 C18 C19 178.3(4) . . . . ?
C14 C15 C18 C19 -2.9(7) . . . . ?
N4 C18 C19 C20 176.5(4) . . . . ?
C15 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C21 -173.0(4) . . . . ?
C18 C19 C20 C13 3.8(6) . . . . ?
C14 C13 C20 C19 -3.6(6) . . . . ?
C12 C13 C20 C19 176.4(4) . . . . ?
C14 C13 C20 C21 173.2(4) . . . . ?
C12 C13 C20 C21 -6.8(6) . . . . ?
C22 C23 C24 C25 177.4(4) . . . . ?
C30 C23 C24 C25 -2.6(6) . . . . ?
C26 N5 C25 C24 178.8(4) . . . . ?
C26 N5 C25 C28 -3.5(6) . . . . ?
C23 C24 C25 N5 178.0(4) . . . . ?
C23 C24 C25 C28 0.2(6) . . . . ?
C25 N5 C26 C27 -5.6(6) . . . . ?
C25 N5 C26 C59 172.8(4) . . . . ?
C28 N6 C27 C26 -6.5(6) . . . . ?
C28 N6 C27 C66 172.2(4) . . . . ?
N5 C26 C27 N6 11.1(7) . . . . ?
C59 C26 C27 N6 -167.2(4) . . . . ?
N5 C26 C27 C66 -167.6(4) . . . . ?
C59 C26 C27 C66 14.1(7) . . . . ?
C27 N6 C28 C25 -2.4(6) . . . . ?
C27 N6 C28 C29 -179.5(4) . . . . ?
N5 C25 C28 N6 7.8(6) . . . . ?
C24 C25 C28 N6 -174.5(4) . . . . ?
N5 C25 C28 C29 -175.1(4) . . . . ?
C24 C25 C28 C29 2.6(6) . . . . ?
N6 C28 C29 C30 174.1(4) . . . . ?
C25 C28 C29 C30 -3.0(6) . . . . ?
C28 C29 C30 C1 -178.8(4) . . . . ?
C28 C29 C30 C23 0.6(6) . . . . ?
C24 C23 C30 C29 2.2(6) . . . . ?
C22 C23 C30 C29 -177.8(4) . . . . ?
C24 C23 C30 C1 -178.4(4) . . . . ?
C22 C23 C30 C1 1.6(6) . . . . ?
N1 C6 C31 C32 -35.7(5) . . . . ?
C7 C6 C31 C32 146.3(4) . . . . ?
N1 C6 C31 C36 140.5(4) . . . . ?
C7 C6 C31 C36 -37.6(6) . . . . ?
C36 C31 C32 C33 1.7(6) . . . . ?
C6 C31 C32 C33 178.0(4) . . . . ?
C31 C32 C33 C34 -3.3(7) . . . . ?
C32 C33 C34 C35 2.2(7) . . . . ?
C32 C33 C34 C37 179.7(4) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C37 C34 C35 C36 -177.1(4) . . . . ?
C34 C35 C36 C31 -1.9(6) . . . . ?
C32 C31 C36 C35 0.9(6) . . . . ?
C6 C31 C36 C35 -175.3(4) . . . . ?
C35 C34 C37 O2 -13.4(7) . . . . ?
C33 C34 C37 O2 169.1(5) . . . . ?
C35 C34 C37 O1 166.8(5) . . . . ?
C33 C34 C37 O1 -10.7(7) . . . . ?
N2 C7 C38 C39 -35.7(5) . . . . ?
C6 C7 C38 C39 144.4(4) . . . . ?
N2 C7 C38 C43 141.3(4) . . . . ?
C6 C7 C38 C43 -38.6(6) . . . . ?
C43 C38 C39 C40 3.5(6) . . . . ?
C7 C38 C39 C40 -179.4(4) . . . . ?
C38 C39 C40 C41 -2.0(7) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C39 C40 C41 C44 176.4(4) . . . . ?
C40 C41 C42 C43 3.1(7) . . . . ?
C44 C41 C42 C43 -174.6(4) . . . . ?
C41 C42 C43 C38 -1.5(7) . . . . ?
C39 C38 C43 C42 -1.7(6) . . . . ?
C7 C38 C43 C42 -178.7(4) . . . . ?
C42 C41 C44 O4 177.3(5) . . . . ?
C40 C41 C44 O4 -0.4(7) . . . . ?
C42 C41 C44 O3 -1.3(7) . . . . ?
C40 C41 C44 O3 -179.0(4) . . . . ?
N3 C16 C45 C50 45.6(7) . . . . ?
C17 C16 C45 C50 -135.3(5) . . . . ?
N3 C16 C45 C46 -134.8(5) . . . . ?
C17 C16 C45 C46 44.3(7) . . . . ?
C50 C45 C46 C47 -0.2(8) . . . . ?
C16 C45 C46 C47 -179.8(5) . . . . ?
C45 C46 C47 C48 0.6(9) . . . . ?
C46 C47 C48 C49 -1.6(9) . . . . ?
C46 C47 C48 C51 177.3(5) . . . . ?
C47 C48 C49 C50 2.1(9) . . . . ?
C51 C48 C49 C50 -176.8(6) . . . . ?
C48 C49 C50 C45 -1.7(9) . . . . ?
C46 C45 C50 C49 0.8(9) . . . . ?
C16 C45 C50 C49 -179.6(5) . . . . ?
C47 C48 C51 O6 -11.9(9) . . . . ?
C49 C48 C51 O6 166.9(6) . . . . ?
C47 C48 C51 O5 168.4(6) . . . . ?
C49 C48 C51 O5 -12.7(9) . . . . ?
N4 C17 C52 C57 -136.0(5) . . . . ?
C16 C17 C52 C57 41.4(7) . . . . ?
N4 C17 C52 C53 41.7(6) . . . . ?
C16 C17 C52 C53 -140.9(5) . . . . ?
C57 C52 C53 C54 -1.3(7) . . . . ?
C17 C52 C53 C54 -179.1(5) . . . . ?
C52 C53 C54 C55 0.6(8) . . . . ?
C53 C54 C55 C56 0.3(8) . . . . ?
C53 C54 C55 C58 177.9(5) . . . . ?
C54 C55 C56 C57 -0.4(8) . . . . ?
C58 C55 C56 C57 -178.0(5) . . . . ?
C53 C52 C57 C56 1.2(7) . . . . ?
C17 C52 C57 C56 178.9(5) . . . . ?
C55 C56 C57 C52 -0.3(8) . . . . ?
C56 C55 C58 O8 173.6(6) . . . . ?
C54 C55 C58 O8 -4.0(8) . . . . ?
C56 C55 C58 O7 -7.2(8) . . . . ?
C54 C55 C58 O7 175.2(5) . . . . ?
N5 C26 C59 C64 -132.7(4) . . . . ?
C27 C26 C59 C64 45.7(6) . . . . ?
N5 C26 C59 C60 47.9(6) . . . . ?
C27 C26 C59 C60 -133.6(5) . . . . ?
C64 C59 C60 C61 -0.9(7) . . . . ?
C26 C59 C60 C61 178.5(4) . . . . ?
C59 C60 C61 C62 1.3(8) . . . . ?
C60 C61 C62 C63 -0.1(8) . . . . ?
C60 C61 C62 C65 -176.5(5) . . . . ?
C61 C62 C63 C64 -1.5(8) . . . . ?
C65 C62 C63 C64 175.0(5) . . . . ?
C60 C59 C64 C63 -0.7(7) . . . . ?
C26 C59 C64 C63 179.9(4) . . . . ?
C62 C63 C64 C59 1.9(7) . . . . ?
C61 C62 C65 O10 179.9(5) . . . . ?
C63 C62 C65 O10 3.5(8) . . . . ?
C61 C62 C65 O9 1.3(8) . . . . ?
C63 C62 C65 O9 -175.1(5) . . . . ?
N6 C27 C66 C71 42.6(6) . . . . ?
C26 C27 C66 C71 -138.6(5) . . . . ?
N6 C27 C66 C67 -134.6(5) . . . . ?
C26 C27 C66 C67 44.2(7) . . . . ?
C71 C66 C67 C68 0.6(7) . . . . ?
C27 C66 C67 C68 177.8(4) . . . . ?
C66 C67 C68 C69 1.2(8) . . . . ?
C67 C68 C69 C70 -2.6(8) . . . . ?
C67 C68 C69 C72 179.4(5) . . . . ?
C68 C69 C70 C71 2.2(8) . . . . ?
C72 C69 C70 C71 -179.8(5) . . . . ?
C67 C66 C71 C70 -1.0(8) . . . . ?
C27 C66 C71 C70 -178.2(5) . . . . ?
C69 C70 C71 C66 -0.4(8) . . . . ?
C70 C69 C72 O11 -177.7(6) . . . . ?
C68 C69 C72 O11 0.3(9) . . . . ?
C70 C69 C72 O12 2.2(8) . . . . ?
C68 C69 C72 O12 -179.8(5) . . . . ?
C82 C75 C76 C77 -0.8(6) . . . . ?
C74 C75 C76 C77 -178.9(4) . . . . ?
C78 N7 C77 C76 179.6(4) . . . . ?
C78 N7 C77 C80 1.7(6) . . . . ?
C75 C76 C77 N7 -176.5(4) . . . . ?
C75 C76 C77 C80 1.5(6) . . . . ?
C77 N7 C78 C79 4.5(6) . . . . ?
C77 N7 C78 C103 -173.9(3) . . . . ?
C80 N8 C79 C78 3.7(6) . . . . ?
C80 N8 C79 C110 -174.1(3) . . . . ?
N7 C78 C79 N8 -7.5(6) . . . . ?
C103 C78 C79 N8 170.7(4) . . . . ?
N7 C78 C79 C110 170.0(4) . . . . ?
C103 C78 C79 C110 -11.8(6) . . . . ?
C79 N8 C80 C77 2.5(6) . . . . ?
C79 N8 C80 C81 -179.2(4) . . . . ?
N7 C77 C80 N8 -5.4(6) . . . . ?
C76 C77 C80 N8 176.6(4) . . . . ?
N7 C77 C80 C81 176.3(4) . . . . ?
C76 C77 C80 C81 -1.7(6) . . . . ?
N8 C80 C81 C82 -177.1(4) . . . . ?
C77 C80 C81 C82 1.3(6) . . . . ?
C80 C81 C82 C83 -178.6(4) . . . . ?
C80 C81 C82 C75 -0.6(6) . . . . ?
C76 C75 C82 C81 0.4(6) . . . . ?
C74 C75 C82 C81 178.4(4) . . . . ?
C76 C75 C82 C83 178.4(4) . . . . ?
C74 C75 C82 C83 -3.6(6) . . . . ?
C92 C85 C86 C87 0.6(6) . . . . ?
C84 C85 C86 C87 179.2(4) . . . . ?
C88 N9 C87 C86 179.9(4) . . . . ?
C88 N9 C87 C90 -2.6(6) . . . . ?
C85 C86 C87 N9 175.1(4) . . . . ?
C85 C86 C87 C90 -2.4(6) . . . . ?
C87 N9 C88 C89 -4.0(6) . . . . ?
C87 N9 C88 C117 173.2(4) . . . . ?
C90 N10 C89 C88 -4.5(6) . . . . ?
C90 N10 C89 C124 174.2(4) . . . . ?
N9 C88 C89 N10 8.0(7) . . . . ?
C117 C88 C89 N10 -169.0(4) . . . . ?
N9 C88 C89 C124 -170.6(4) . . . . ?
C117 C88 C89 C124 12.4(7) . . . . ?
C89 N10 C90 C91 178.7(4) . . . . ?
C89 N10 C90 C87 -2.2(6) . . . . ?
N9 C87 C90 N10 6.1(6) . . . . ?
C86 C87 C90 N10 -176.5(4) . . . . ?
N9 C87 C90 C91 -174.9(4) . . . . ?
C86 C87 C90 C91 2.6(6) . . . . ?
N10 C90 C91 C92 178.1(4) . . . . ?
C87 C90 C91 C92 -0.9(6) . . . . ?
C90 C91 C92 C93 178.7(4) . . . . ?
C90 C91 C92 C85 -0.9(6) . . . . ?
C86 C85 C92 C91 1.0(6) . . . . ?
C84 C85 C92 C91 -177.6(4) . . . . ?
C86 C85 C92 C93 -178.5(4) . . . . ?
C84 C85 C92 C93 2.8(6) . . . . ?
C94 C95 C96 C97 -174.3(4) . . . . ?
C102 C95 C96 C97 2.5(6) . . . . ?
C98 N11 C97 C96 -175.6(4) . . . . ?
C98 N11 C97 C100 3.1(6) . . . . ?
C95 C96 C97 N11 177.9(4) . . . . ?
C95 C96 C97 C100 -0.9(6) . . . . ?
C97 N11 C98 C99 -1.6(6) . . . . ?
C97 N11 C98 C131 176.3(4) . . . . ?
C100 N12 C99 C98 0.0(6) . . . . ?
C100 N12 C99 C138 179.8(4) . . . . ?
N11 C98 C99 N12 0.1(7) . . . . ?
C131 C98 C99 N12 -177.6(4) . . . . ?
N11 C98 C99 C138 -179.7(4) . . . . ?
C131 C98 C99 C138 2.6(7) . . . . ?
C99 N12 C100 C101 178.6(4) . . . . ?
C99 N12 C100 C97 1.5(6) . . . . ?
N11 C97 C100 N12 -3.2(6) . . . . ?
C96 C97 C100 N12 175.5(4) . . . . ?
N11 C97 C100 C101 179.7(4) . . . . ?
C96 C97 C100 C101 -1.6(6) . . . . ?
N12 C100 C101 C102 -174.8(4) . . . . ?
C97 C100 C101 C102 2.4(7) . . . . ?
C100 C101 C102 C73 179.3(4) . . . . ?
C100 C101 C102 C95 -0.7(6) . . . . ?
C96 C95 C102 C101 -1.8(6) . . . . ?
C94 C95 C102 C101 175.1(4) . . . . ?
C96 C95 C102 C73 178.2(4) . . . . ?
C94 C95 C102 C73 -4.9(6) . . . . ?
N7 C78 C103 C104 -34.7(5) . . . . ?
C79 C78 C103 C104 146.9(4) . . . . ?
N7 C78 C103 C108 139.7(4) . . . . ?
C79 C78 C103 C108 -38.7(6) . . . . ?
C108 C103 C104 C105 4.2(6) . . . . ?
C78 C103 C104 C105 178.7(4) . . . . ?
C103 C104 C105 C106 -4.4(7) . . . . ?
C104 C105 C106 C107 2.1(7) . . . . ?
C104 C105 C106 C109 177.0(4) . . . . ?
C105 C106 C107 C108 0.5(7) . . . . ?
C109 C106 C107 C108 -174.5(4) . . . . ?
C106 C107 C108 C103 -0.7(6) . . . . ?
C104 C103 C108 C107 -1.5(6) . . . . ?
C78 C103 C108 C107 -175.9(4) . . . . ?
C105 C106 C109 O13 -2.7(7) . . . . ?
C107 C106 C109 O13 172.1(4) . . . . ?
C105 C106 C109 O14 175.5(5) . . . . ?
C107 C106 C109 O14 -9.6(7) . . . . ?
N8 C79 C110 C111 144.1(4) . . . . ?
C78 C79 C110 C111 -33.6(6) . . . . ?
N8 C79 C110 C115 -31.6(5) . . . . ?
C78 C79 C110 C115 150.7(4) . . . . ?
C115 C110 C111 C112 -1.8(6) . . . . ?
C79 C110 C111 C112 -177.5(4) . . . . ?
C110 C111 C112 C113 -0.2(7) . . . . ?
C111 C112 C113 C114 0.9(7) . . . . ?
C111 C112 C113 C116 -176.2(4) . . . . ?
C112 C113 C114 C115 0.3(7) . . . . ?
C116 C113 C114 C115 177.6(4) . . . . ?
C113 C114 C115 C110 -2.4(7) . . . . ?
C111 C110 C115 C114 3.1(6) . . . . ?
C79 C110 C115 C114 179.0(4) . . . . ?
C112 C113 C116 O16 167.0(5) . . . . ?
C114 C113 C116 O16 -10.1(8) . . . . ?
C112 C113 C116 O15 -11.4(7) . . . . ?
C114 C113 C116 O15 171.4(5) . . . . ?
N9 C88 C117 C122 -139.0(5) . . . . ?
C89 C88 C117 C122 38.1(7) . . . . ?
N9 C88 C117 C118 38.4(6) . . . . ?
C89 C88 C117 C118 -144.5(5) . . . . ?
C122 C117 C118 C119 -0.6(7) . . . . ?
C88 C117 C118 C119 -178.1(5) . . . . ?
C117 C118 C119 C120 1.7(8) . . . . ?
C118 C119 C120 C121 -0.6(8) . . . . ?
C118 C119 C120 C123 177.5(5) . . . . ?
C119 C120 C121 C122 -1.6(8) . . . . ?
C123 C120 C121 C122 -179.6(5) . . . . ?
C118 C117 C122 C121 -1.6(7) . . . . ?
C88 C117 C122 C121 175.8(4) . . . . ?
C120 C121 C122 C117 2.7(8) . . . . ?
C121 C120 C123 O18 1.7(8) . . . . ?
C119 C120 C123 O18 -176.4(5) . . . . ?
C121 C120 C123 O17 -177.3(5) . . . . ?
C119 C120 C123 O17 4.6(7) . . . . ?
N10 C89 C124 C125 51.0(6) . . . . ?
C88 C89 C124 C125 -130.3(5) . . . . ?
N10 C89 C124 C129 -126.0(5) . . . . ?
C88 C89 C124 C129 52.7(6) . . . . ?
C129 C124 C125 C126 -4.0(7) . . . . ?
C89 C124 C125 C126 179.0(4) . . . . ?
C124 C125 C126 C127 3.2(7) . . . . ?
C125 C126 C127 C128 -0.3(8) . . . . ?
C125 C126 C127 C130 -178.7(4) . . . . ?
C126 C127 C128 C129 -1.7(8) . . . . ?
C130 C127 C128 C129 176.7(5) . . . . ?
C127 C128 C129 C124 0.9(7) . . . . ?
C125 C124 C129 C128 2.0(7) . . . . ?
C89 C124 C129 C128 179.0(4) . . . . ?
C128 C127 C130 O19 1.8(8) . . . . ?
C126 C127 C130 O19 -179.7(5) . . . . ?
C128 C127 C130 O20 -177.5(5) . . . . ?
C126 C127 C130 O20 0.9(8) . . . . ?
N11 C98 C131 C136 45.5(6) . . . . ?
C99 C98 C131 C136 -136.7(5) . . . . ?
N11 C98 C131 C132 -130.8(5) . . . . ?
C99 C98 C131 C132 47.1(7) . . . . ?
C136 C131 C132 C133 -1.3(7) . . . . ?
C98 C131 C132 C133 175.0(5) . . . . ?
C131 C132 C133 C134 1.1(8) . . . . ?
C132 C133 C134 C135 -0.4(8) . . . . ?
C132 C133 C134 C137 -179.8(5) . . . . ?
C133 C134 C135 C136 0.0(8) . . . . ?
C137 C134 C135 C136 179.4(5) . . . . ?
C132 C131 C136 C135 0.9(8) . . . . ?
C98 C131 C136 C135 -175.5(5) . . . . ?
C134 C135 C136 C131 -0.2(8) . . . . ?
C135 C134 C137 O22 172.5(5) . . . . ?
C133 C134 C137 O22 -8.0(8) . . . . ?
C135 C134 C137 O21 -4.6(7) . . . . ?
C133 C134 C137 O21 174.8(5) . . . . ?
N12 C99 C138 C139 -134.3(5) . . . . ?
C98 C99 C138 C139 45.4(8) . . . . ?
N12 C99 C138 C143 44.5(6) . . . . ?
C98 C99 C138 C143 -135.8(5) . . . . ?
C143 C138 C139 C140 1.1(8) . . . . ?
C99 C138 C139 C140 179.9(5) . . . . ?
C138 C139 C140 C141 -0.7(10) . . . . ?
C139 C140 C141 C142 -0.5(10) . . . . ?
C139 C140 C141 C144 177.3(6) . . . . ?
C140 C141 C142 C143 1.3(9) . . . . ?
C144 C141 C142 C143 -176.6(6) . . . . ?
C139 C138 C143 C142 -0.3(8) . . . . ?
C99 C138 C143 C142 -179.2(5) . . . . ?
C141 C142 C143 C138 -0.9(9) . . . . ?
C140 C141 C144 O23 -15.1(10) . . . . ?
C142 C141 C144 O23 162.7(6) . . . . ?
C140 C141 C144 O24 168.1(7) . . . . ?
C142 C141 C144 O24 -14.1(10) . . . . ?
C150 C145 C146 C147 -1.0(9) . . . . ?
C151 C145 C146 C147 179.9(6) . . . . ?
C145 C146 C147 C148 1.7(9) . . . . ?
C146 C147 C148 C149 -1.3(9) . . . . ?
C147 C148 C149 C150 0.0(9) . . . . ?
C146 C145 C150 C149 -0.3(9) . . . . ?
C151 C145 C150 C149 178.8(6) . . . . ?
C148 C149 C150 C145 0.7(9) . . . . ?
C152 O26 C151 O25 1.8(11) . . . . ?
C152 O26 C151 C145 -179.4(6) . . . . ?
C150 C145 C151 O25 170.4(7) . . . . ?
C146 C145 C151 O25 -10.5(10) . . . . ?
C150 C145 C151 O26 -8.4(9) . . . . ?
C146 C145 C151 O26 170.6(6) . . . . ?
C158 C153 C154 C155 3.9(12) . . . . ?
C159 C153 C154 C155 -175.5(10) . . . . ?
C153 C154 C155 C156 -2.6(16) . . . . ?
C154 C155 C156 C157 2(2) . . . . ?
C155 C156 C157 C158 -3(2) . . . . ?
C156 C157 C158 C153 5(2) . . . . ?
C154 C153 C158 C157 -5.3(17) . . . . ?
C159 C153 C158 C157 174.2(12) . . . . ?
C160 O28 C159 O27 -4.6(18) . . . . ?
C160 O28 C159 C153 179.8(10) . . . . ?
C158 C153 C159 O27 -0.3(17) . . . . ?
C154 C153 C159 O27 179.1(10) . . . . ?
C158 C153 C159 O28 175.5(10) . . . . ?
C154 C153 C159 O28 -5.1(14) . . . . ?
