#------------------------------------------------------------------------------
#$Date: 2021-09-24 01:20:06 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564711.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_1564711
loop_
_publ_author_name
'Yang, Miao'
'Qiu, Fenglei'
'M. El-Sayed, El-Sayed'
'Wang, Wenjing'
'du, shunfu'
'Su, Kongzhao'
'Yuan, Daqiang'
_publ_section_title
;
 Water-Stable Hydrazone-Linked Porous Organic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04531H
_journal_year                    2021
_chemical_formula_sum            'C256 H252 N32 O48'
_chemical_formula_weight         4544.88
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.851(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   56.553(2)
_cell_length_b                   15.3485(7)
_cell_length_c                   60.220(3)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.3790
_cell_measurement_theta_min      3.8460
_cell_volume                     47040(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            108538
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        64.211
_diffrn_reflns_theta_max         64.211
_diffrn_reflns_theta_min         3.582
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.642
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             9584
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.3
_exptl_crystal_size_min          1.3
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         37637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.1279
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3742
_refine_ls_wR_factor_ref         0.4259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15047
_reflns_number_total             37637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-301
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564711
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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 0.55463(8) 0.0132(3) 0.58397(8) 0.0671(11) Uani 1 1 d . . . . .
H1A H 0.571339 0.005312 0.590164 0.081 Uiso 1 1 d R U . . .
O2 O 0.47759(7) 0.1679(3) 0.53141(7) 0.0600(10) Uani 1 1 d . . . . .
H2A H 0.468465 0.135754 0.536483 0.072 Uiso 1 1 d R U . . .
O3 O 0.42684(8) 0.0703(3) 0.54688(9) 0.0722(12) Uani 1 1 d . . . . .
O4 O 0.39697(8) 0.0808(3) 0.88488(8) 0.0669(11) Uani 1 1 d . . . . .
H4B H 0.392552 0.067630 0.869697 0.080 Uiso 1 1 d R U . . .
O5 O 0.34805(9) 0.3432(3) 0.85912(8) 0.0742(12) Uani 1 1 d . . . . .
H5B H 0.341848 0.390573 0.862137 0.089 Uiso 1 1 d R U . . .
O6 O 0.52707(8) 0.6018(3) 0.56702(7) 0.0609(10) Uani 1 1 d . . . . .
H6A H 0.519492 0.613492 0.576334 0.073 Uiso 1 1 d R U . . .
O7 O 0.47806(7) 0.3415(3) 0.54284(7) 0.0589(10) Uani 1 1 d . . . . .
H7A H 0.474238 0.292716 0.535031 0.071 Uiso 1 1 d R U . . .
O8 O 0.34374(9) -0.0537(3) 0.58286(10) 0.0867(15) Uani 1 1 d . . . . .
O9 O 0.31772(8) 0.3635(3) 0.55066(8) 0.0686(12) Uani 1 1 d . . . . .
H9A H 0.316281 0.418050 0.547057 0.082 Uiso 1 1 d R U . . .
O10 O 0.28601(8) 0.0987(3) 0.56815(7) 0.0611(11) Uani 1 1 d . . . . .
H1BB H 0.300103 0.073342 0.569404 0.073 Uiso 1 1 d R U . . .
O11 O 0.39029(13) -0.0158(4) 0.82476(10) 0.116(2) Uani 1 1 d . . . . .
O12 O 0.34877(9) 0.5154(3) 0.87063(8) 0.0759(12) Uani 1 1 d . . . . .
H1AB H 0.344402 0.551623 0.858583 0.091 Uiso 1 1 d R U . . .
O13 O 0.42510(8) 0.6874(3) 0.91550(8) 0.0712(12) Uani 1 1 d . . . . .
H13A H 0.439664 0.696462 0.928333 0.085 Uiso 1 1 d R U . . .
O14 O 0.50503(13) 0.6798(5) 0.61799(14) 0.146(3) Uani 1 1 d . . . . .
O15 O 0.31786(8) 0.5338(3) 0.56454(8) 0.0637(11) Uani 1 1 d . . . . .
H15B H 0.333246 0.556680 0.571798 0.076 Uiso 1 1 d R U . . .
O16 O 0.29632(8) 0.6812(3) 0.62244(8) 0.0784(14) Uani 1 1 d . . . . .
H16A H 0.285841 0.696292 0.628668 0.094 Uiso 1 1 d R U . . .
O17 O 0.25518(9) 0.2400(3) 0.66432(7) 0.0741(13) Uani 1 1 d . . . . .
H17A H 0.267121 0.212811 0.676561 0.089 Uiso 1 1 d R U . . .
O18 O 0.27740(9) 0.0789(3) 0.60862(8) 0.0772(13) Uani 1 1 d . . . . .
H18A H 0.275931 0.066717 0.594132 0.093 Uiso 1 1 d R U . . .
O19 O 0.30801(13) 0.1586(5) 0.72527(10) 0.113(2) Uani 1 1 d . . . . .
O20 O 0.32275(15) 0.6167(5) 0.80907(11) 0.132(2) Uani 1 1 d . . . . .
O21 O 0.38602(9) 0.6138(4) 0.58277(10) 0.0801(14) Uani 1 1 d . . . . .
O22 O 0.26795(8) 0.6676(3) 0.64928(8) 0.0697(12) Uani 1 1 d . . . . .
H22A H 0.275808 0.686263 0.664210 0.084 Uiso 1 1 d R U . . .
O23 O 0.24754(9) 0.4039(3) 0.67827(8) 0.0759(13) Uani 1 1 d . . . . .
H23A H 0.241823 0.351253 0.676491 0.091 Uiso 1 1 d R U . . .
O24 O 0.30639(17) 0.7913(5) 0.70846(12) 0.143(3) Uani 1 1 d . . . . .
N1 N 0.47746(9) 0.0486(3) 0.56051(9) 0.0604(13) Uani 1 1 d . . . . .
N2 N 0.46388(9) 0.0006(3) 0.57033(10) 0.0641(14) Uani 1 1 d . . . . .
H2 H 0.471592 -0.039563 0.581037 0.077 Uiso 1 1 calc R U . . .
N3 N 0.35403(10) 0.0754(4) 0.57092(10) 0.0701(15) Uani 1 1 d . . . . .
H3 H 0.365454 0.106007 0.568525 0.084 Uiso 1 1 calc R U . . .
N4 N 0.33003(10) 0.1112(4) 0.56714(10) 0.0657(14) Uani 1 1 d . . . . .
N5 N 0.37231(11) 0.1268(4) 0.83988(10) 0.0733(15) Uani 1 1 d . . . . .
N6 N 0.36493(12) 0.1097(5) 0.81476(10) 0.0892(19) Uani 1 1 d . . . . .
H6 H 0.354415 0.144095 0.803532 0.107 Uiso 1 1 calc R U . . .
N7 N 0.49256(10) 0.5594(4) 0.58228(10) 0.0660(14) Uani 1 1 d . . . . .
N8 N 0.47780(10) 0.5739(3) 0.59427(9) 0.0620(13) Uani 1 1 d . . . . .
H8 H 0.464095 0.542329 0.590927 0.074 Uiso 1 1 calc R U . . .
N9 N 0.31266(13) 0.0812(4) 0.69615(11) 0.0878(19) Uani 1 1 d . . . . .
N10 N 0.29219(12) 0.1279(4) 0.67813(11) 0.0769(16) Uani 1 1 d . . . . .
N11 N 0.35930(13) 0.6493(4) 0.85348(10) 0.0845(18) Uani 1 1 d . . . . .
N12 N 0.35119(14) 0.7119(4) 0.83441(11) 0.098(2) Uani 1 1 d . . . . .
H12Q H 0.357613 0.763758 0.836975 0.118 Uiso 1 1 calc R U . . .
N13 N 0.37674(10) 0.6443(4) 0.61406(11) 0.0726(16) Uani 1 1 d . . . . .
H13B H 0.381924 0.663538 0.628865 0.087 Uiso 1 1 calc R U . . .
N14 N 0.35059(10) 0.6233(4) 0.59966(10) 0.0703(15) Uani 1 1 d . . . . .
N15 N 0.29247(14) 0.6652(5) 0.71881(11) 0.0913(19) Uani 1 1 d . . . . .
N16 N 0.28272(13) 0.6363(5) 0.69477(11) 0.0823(17) Uani 1 1 d . . . . .
C1 C 0.51642(11) 0.0900(4) 0.55846(11) 0.0558(15) Uani 1 1 d . . . . .
C2 C 0.54337(11) 0.0778(4) 0.56653(11) 0.0543(15) Uani 1 1 d . . . . .
C3 C 0.55787(11) 0.1290(4) 0.55838(11) 0.0510(14) Uani 1 1 d . . . . .
C4 C 0.54510(11) 0.1946(4) 0.54181(11) 0.0571(15) Uani 1 1 d . . . . .
H4 H 0.554958 0.231394 0.536844 0.068 Uiso 1 1 calc R U . . .
C5 C 0.51813(10) 0.2082(4) 0.53221(10) 0.0498(14) Uani 1 1 d . . . . .
C6 C 0.50388(11) 0.1550(4) 0.54066(11) 0.0568(16) Uani 1 1 d . . . . .
C7 C 0.50216(12) 0.0378(4) 0.56876(11) 0.0575(15) Uani 1 1 d . . . . .
H7 H 0.510905 -0.002749 0.581135 0.069 Uiso 1 1 calc R U . . .
C8 C 0.43807(12) 0.0177(4) 0.56281(12) 0.0560(15) Uani 1 1 d . . . . .
C9 C 0.42443(13) -0.0301(5) 0.57509(13) 0.0715(18) Uani 1 1 d . . . . .
C10 C 0.39960(12) -0.0018(5) 0.57111(12) 0.0646(17) Uani 1 1 d . . . . .
H10 H 0.391920 0.044191 0.560281 0.077 Uiso 1 1 calc R U . . .
C11 C 0.38601(13) -0.0400(4) 0.58279(14) 0.0693(18) Uani 1 1 d . . . . .
C12 C 0.39635(17) -0.1078(6) 0.59910(19) 0.104(3) Uani 1 1 d . . . . .
H12 H 0.387439 -0.130488 0.607625 0.125 Uiso 1 1 calc R U . . .
C13 C 0.42114(18) -0.1423(7) 0.6026(2) 0.122(3) Uani 1 1 d . . . . .
H13 H 0.427405 -0.192067 0.612186 0.146 Uiso 1 1 calc R U . . .
C14 C 0.43658(17) -0.1037(5) 0.59202(17) 0.099(3) Uani 1 1 d . . . . .
H14 H 0.453378 -0.123615 0.595528 0.118 Uiso 1 1 calc R U . . .
C15 C 0.41332(11) 0.1113(4) 0.93471(10) 0.0544(15) Uani 1 1 d . . . . .
H15 H 0.409299 0.052669 0.927602 0.065 Uiso 1 1 calc R U . . .
C16 C 0.39549(10) 0.1742(4) 0.91536(11) 0.0528(15) Uani 1 1 d . . . . .
C17 C 0.38775(11) 0.1559(4) 0.89042(11) 0.0533(14) Uani 1 1 d . . . . .
C18 C 0.37176(11) 0.2135(4) 0.87099(11) 0.0582(16) Uani 1 1 d . . . . .
C19 C 0.36338(11) 0.2903(4) 0.87853(12) 0.0614(16) Uani 1 1 d . . . . .
C20 C 0.37001(11) 0.3113(4) 0.90308(11) 0.0536(15) Uani 1 1 d . . . . .
C21 C 0.38655(10) 0.2518(4) 0.92102(11) 0.0548(15) Uani 1 1 d . . . . .
H21 H 0.391763 0.265198 0.937563 0.066 Uiso 1 1 calc R U . . .
C22 C 0.50513(10) 0.2823(4) 0.51372(10) 0.0525(15) Uani 1 1 d . . . . .
H22 H 0.486161 0.272015 0.506919 0.063 Uiso 1 1 calc R U . . .
C23 C 0.51008(11) 0.3713(4) 0.52725(11) 0.0565(15) Uani 1 1 d . . . . .
C24 C 0.52925(11) 0.4285(4) 0.52697(10) 0.0525(14) Uani 1 1 d . . . . .
H24 H 0.538381 0.413906 0.517872 0.063 Uiso 1 1 calc R U . . .
C25 C 0.53504(11) 0.5077(4) 0.54012(11) 0.0543(15) Uani 1 1 d . . . . .
C26 C 0.52094(10) 0.5272(4) 0.55341(11) 0.0497(14) Uani 1 1 d . . . . .
C27 C 0.50187(11) 0.4719(4) 0.55395(11) 0.0543(15) Uani 1 1 d . . . . .
C28 C 0.49684(11) 0.3946(4) 0.54120(11) 0.0541(15) Uani 1 1 d . . . . .
C29 C 0.35904(15) -0.0068(5) 0.57829(14) 0.080(2) Uani 1 1 d . . . . .
C30 C 0.32637(13) 0.1893(5) 0.56141(11) 0.0647(17) Uani 1 1 d . . . . .
H30 H 0.339144 0.221028 0.559122 0.078 Uiso 1 1 calc R U . . .
C31 C 0.30150(11) 0.2320(4) 0.55820(11) 0.0547(15) Uani 1 1 d . . . . .
C32 C 0.29748(11) 0.3213(4) 0.55266(11) 0.0557(15) Uani 1 1 d . . . . .
C33 C 0.27414(12) 0.3621(4) 0.54910(11) 0.0578(15) Uani 1 1 d . . . . .
C34 C 0.25616(12) 0.3112(4) 0.55402(11) 0.0560(15) Uani 1 1 d . . . . .
H34 H 0.241050 0.338414 0.553085 0.067 Uiso 1 1 calc R U . . .
C35 C 0.25943(11) 0.2250(4) 0.56004(10) 0.0542(15) Uani 1 1 d . . . . .
C36 C 0.28265(11) 0.1856(4) 0.56195(11) 0.0545(15) Uani 1 1 d . . . . .
C37 C 0.40728(12) 0.1127(5) 0.95767(11) 0.0650(17) Uani 1 1 d . . . . .
H37A H 0.388778 0.100559 0.952440 0.078 Uiso 1 1 calc R U . . .
H37B H 0.410936 0.170311 0.965029 0.078 Uiso 1 1 calc R U . . .
C38 C 0.42415(14) 0.0439(5) 0.97737(13) 0.0748(19) Uani 1 1 d . . . . .
H38 H 0.442602 0.053279 0.980940 0.090 Uiso 1 1 calc R U . . .
C39 C 0.42142(19) 0.0585(7) 1.00140(15) 0.116(3) Uani 1 1 d . . . . .
H39A H 0.429749 0.112377 1.008811 0.174 Uiso 1 1 calc R U . . .
H39B H 0.429670 0.011342 1.012594 0.174 Uiso 1 1 calc R U . . .
H39C H 0.403143 0.060914 0.997802 0.174 Uiso 1 1 calc R U . . .
C40 C 0.36407(13) 0.1955(5) 0.84577(12) 0.0665(17) Uani 1 1 d . . . . .
H40 H 0.353101 0.233689 0.833660 0.080 Uiso 1 1 calc R U . . .
C41 C 0.37455(17) 0.0393(7) 0.80875(15) 0.097(3) Uani 1 1 d . . . . .
C42 C 0.3667(2) 0.0199(8) 0.78259(15) 0.122(4) Uani 1 1 d . . . . .
C43 C 0.3789(3) -0.0485(12) 0.7764(2) 0.223(9) Uani 1 1 d . . . . .
H43 H 0.393020 -0.077589 0.788687 0.268 Uiso 1 1 calc R U . . .
C44 C 0.3699(4) -0.0731(12) 0.7516(3) 0.232(9) Uani 1 1 d . . . . .
H44 H 0.374946 -0.125818 0.747404 0.278 Uiso 1 1 calc R U . . .
C45 C 0.3531(3) -0.0169(15) 0.7334(3) 0.256(11) Uani 1 1 d . . . . .
H45 H 0.349424 -0.027832 0.717044 0.307 Uiso 1 1 calc R U . . .
C46 C 0.34143(18) 0.0559(8) 0.73897(15) 0.117(4) Uani 1 1 d . . . . .
C47 C 0.34788(15) 0.0764(6) 0.76271(14) 0.096(3) Uani 1 1 d . . . . .
H47 H 0.340639 0.125134 0.766568 0.115 Uiso 1 1 calc R U . . .
C48 C 0.36052(11) 0.3936(4) 0.90899(11) 0.0589(16) Uani 1 1 d . . . . .
H48 H 0.343238 0.405812 0.895445 0.071 Uiso 1 1 calc R U . . .
C49 C 0.37835(11) 0.4709(4) 0.91080(11) 0.0559(15) Uani 1 1 d . . . . .
C50 C 0.37184(12) 0.5296(4) 0.89157(12) 0.0621(16) Uani 1 1 d . . . . .
C51 C 0.38729(12) 0.6015(4) 0.89306(11) 0.0595(16) Uani 1 1 d . . . . .
C52 C 0.41060(11) 0.6134(4) 0.91466(11) 0.0556(15) Uani 1 1 d . . . . .
C53 C 0.41857(11) 0.5538(4) 0.93424(10) 0.0548(15) Uani 1 1 d . . . . .
C54 C 0.40231(11) 0.4841(4) 0.93138(11) 0.0540(15) Uani 1 1 d . . . . .
H54 H 0.407595 0.442951 0.943969 0.065 Uiso 1 1 calc R U . . .
C55 C 0.51186(12) 0.2776(4) 0.49227(10) 0.0581(16) Uani 1 1 d . . . . .
H55A H 0.530472 0.289730 0.498388 0.070 Uiso 1 1 calc R U . . .
H55B H 0.502495 0.324109 0.480949 0.070 Uiso 1 1 calc R U . . .
C56 C 0.50619(12) 0.1941(4) 0.47770(11) 0.0593(16) Uani 1 1 d . . . . .
H56 H 0.516630 0.148733 0.489293 0.071 Uiso 1 1 calc R U . . .
C57 C 0.51559(15) 0.1974(5) 0.45762(12) 0.076(2) Uani 1 1 d . . . . .
H57A H 0.513174 0.141428 0.449841 0.115 Uiso 1 1 calc R U . . .
H57B H 0.533877 0.212681 0.464779 0.115 Uiso 1 1 calc R U . . .
H57C H 0.505647 0.240358 0.445556 0.115 Uiso 1 1 calc R U . . .
C58 C 0.44326(10) 0.5684(4) 0.95859(10) 0.0534(14) Uani 1 1 d . . . . .
H58 H 0.449250 0.628183 0.958418 0.064 Uiso 1 1 calc R U . . .
C59 C 0.43679(11) 0.5601(4) 0.98091(11) 0.0598(16) Uani 1 1 d . . . . .
H59A H 0.431535 0.500526 0.981788 0.072 Uiso 1 1 calc R U . . .
H59B H 0.452623 0.571639 0.995858 0.072 Uiso 1 1 calc R U . . .
C60 C 0.41509(12) 0.6213(5) 0.98014(12) 0.0654(17) Uani 1 1 d . . . . .
H60 H 0.399190 0.607967 0.965103 0.078 Uiso 1 1 calc R U . . .
C61 C 0.42086(14) 0.7128(5) 0.97933(13) 0.079(2) Uani 1 1 d . . . . .
H61A H 0.436649 0.729607 0.979311 0.095 Uiso 1 1 calc R U . . .
H61B H 0.408775 0.754750 0.978829 0.095 Uiso 1 1 calc R U . . .
C62 C 0.48725(12) 0.4904(5) 0.56856(11) 0.0608(16) Uani 1 1 d . . . . .
H62 H 0.474162 0.452375 0.567934 0.073 Uiso 1 1 calc R U . . .
C63 C 0.48394(17) 0.6365(6) 0.61133(17) 0.091(2) Uani 1 1 d . . . . .
C64 C 0.46556(13) 0.6501(5) 0.62298(14) 0.0712(19) Uani 1 1 d . . . . .
C65 C 0.47525(16) 0.6772(7) 0.64702(17) 0.108(3) Uani 1 1 d . . . . .
H65 H 0.493194 0.685609 0.656323 0.130 Uiso 1 1 calc R U . . .
C66 C 0.45798(15) 0.6918(7) 0.65725(15) 0.102(3) Uani 1 1 d . . . . .
H66 H 0.464415 0.712588 0.673340 0.123 Uiso 1 1 calc R U . . .
C67 C 0.43196(14) 0.6767(5) 0.64441(13) 0.079(2) Uani 1 1 d . . . . .
H67 H 0.420735 0.685421 0.651798 0.095 Uiso 1 1 calc R U . . .
C68 C 0.42216(13) 0.6485(5) 0.62051(13) 0.0692(18) Uani 1 1 d . . . . .
C69 C 0.43908(13) 0.6345(4) 0.61004(13) 0.0658(17) Uani 1 1 d . . . . .
H69 H 0.432509 0.614151 0.593908 0.079 Uiso 1 1 calc R U . . .
C70 C 0.26824(11) 0.4545(4) 0.54003(10) 0.0532(15) Uani 1 1 d . . . . .
H70 H 0.280275 0.468080 0.532728 0.064 Uiso 1 1 calc R U . . .
C71 C 0.27520(11) 0.5172(4) 0.56157(10) 0.0517(14) Uani 1 1 d . . . . .
C72 C 0.29963(12) 0.5523(4) 0.57334(12) 0.0618(16) Uani 1 1 d . . . . .
C73 C 0.30729(12) 0.6054(4) 0.59459(11) 0.0591(16) Uani 1 1 d . . . . .
C74 C 0.28778(13) 0.6266(4) 0.60221(12) 0.0618(16) Uani 1 1 d . . . . .
C75 C 0.26290(11) 0.5939(4) 0.59095(11) 0.0551(15) Uani 1 1 d . . . . .
C76 C 0.25709(12) 0.5395(4) 0.57066(11) 0.0592(16) Uani 1 1 d . . . . .
H76 H 0.240189 0.516746 0.562730 0.071 Uiso 1 1 calc R U . . .
C77 C 0.23938(11) 0.1731(5) 0.56549(10) 0.0589(16) Uani 1 1 d . . . . .
H77 H 0.242904 0.111236 0.564287 0.071 Uiso 1 1 calc R U . . .
C78 C 0.24339(13) 0.1898(4) 0.59255(12) 0.0619(17) Uani 1 1 d . . . . .
C79 C 0.22881(12) 0.2525(4) 0.59749(11) 0.0576(15) Uani 1 1 d . . . . .
H79 H 0.216591 0.284927 0.584498 0.069 Uiso 1 1 calc R U . . .
C80 C 0.23190(11) 0.2688(4) 0.62159(11) 0.0591(16) Uani 1 1 d . . . . .
C81 C 0.25149(13) 0.2209(5) 0.64078(12) 0.0637(17) Uani 1 1 d . . . . .
C82 C 0.26645(14) 0.1583(5) 0.63637(13) 0.0714(18) Uani 1 1 d . . . . .
C83 C 0.26173(13) 0.1437(4) 0.61124(11) 0.0585(16) Uani 1 1 d . . . . .
C84 C 0.41706(17) -0.0490(6) 0.96822(17) 0.101(3) Uani 1 1 d . . . . .
H84A H 0.398628 -0.058222 0.963106 0.151 Uiso 1 1 calc R U . . .
H84B H 0.426973 -0.088810 0.981274 0.151 Uiso 1 1 calc R U . . .
H84C H 0.421096 -0.058651 0.954497 0.151 Uiso 1 1 calc R U . . .
C85 C 0.31899(17) 0.1002(6) 0.71979(15) 0.092(2) Uani 1 1 d . . . . .
C86 C 0.28714(14) 0.1115(5) 0.65605(13) 0.0746(19) Uani 1 1 d . . . . .
H86 H 0.296729 0.069287 0.652425 0.090 Uiso 1 1 calc R U . . .
C87 C 0.35695(12) 0.3888(4) 0.93325(12) 0.0611(16) Uani 1 1 d . . . . .
H87A H 0.345283 0.340506 0.931791 0.073 Uiso 1 1 calc R U . . .
H87B H 0.373873 0.375402 0.946763 0.073 Uiso 1 1 calc R U . . .
C88 C 0.34631(15) 0.4687(5) 0.93997(14) 0.082(2) Uani 1 1 d . . . . .
H88 H 0.358276 0.517390 0.941981 0.099 Uiso 1 1 calc R U . . .
C89 C 0.31893(15) 0.4929(6) 0.92022(16) 0.099(3) Uani 1 1 d . . . . .
H89A H 0.319374 0.498084 0.904520 0.148 Uiso 1 1 calc R U . . .
H89B H 0.313613 0.547407 0.924431 0.148 Uiso 1 1 calc R U . . .
H89C H 0.306629 0.448321 0.919322 0.148 Uiso 1 1 calc R U . . .
C90 C 0.38017(14) 0.6632(5) 0.87293(13) 0.0731(19) Uani 1 1 d . . . . .
H90 H 0.390609 0.711621 0.874258 0.088 Uiso 1 1 calc R U . . .
C91 C 0.3332(2) 0.6873(6) 0.81230(15) 0.099(3) Uani 1 1 d . . . . .
C92 C 0.32552(17) 0.7510(6) 0.79243(14) 0.091(2) Uani 1 1 d . . . . .
C93 C 0.31882(16) 0.7199(5) 0.76876(14) 0.090(2) Uani 1 1 d . . . . .
H93 H 0.320497 0.660933 0.766146 0.108 Uiso 1 1 calc R U . . .
C94 C 0.3097(2) 0.7771(7) 0.74929(15) 0.119(3) Uani 1 1 d . . . . .
C95 C 0.3067(3) 0.8701(7) 0.75276(18) 0.146(5) Uani 1 1 d . . . . .
H95 H 0.299693 0.908328 0.739475 0.175 Uiso 1 1 calc R U . . .
C96 C 0.3146(2) 0.8980(7) 0.77647(18) 0.132(4) Uani 1 1 d . . . . .
H96 H 0.314607 0.957325 0.779571 0.159 Uiso 1 1 calc R U . . .
C97 C 0.3226(2) 0.8402(6) 0.79593(16) 0.111(3) Uani 1 1 d . . . . .
H97 H 0.326047 0.860497 0.811605 0.134 Uiso 1 1 calc R U . . .
C98 C 0.47852(13) 0.1647(5) 0.46744(13) 0.077(2) Uani 1 1 d . . . . .
H98A H 0.467573 0.205210 0.455088 0.116 Uiso 1 1 calc R U . . .
H98B H 0.473020 0.161687 0.480415 0.116 Uiso 1 1 calc R U . . .
H98C H 0.477015 0.108100 0.460147 0.116 Uiso 1 1 calc R U . . .
C99 C 0.40944(15) 0.5990(6) 1.00230(14) 0.088(2) Uani 1 1 d . . . . .
H99A H 0.396856 0.639528 1.003012 0.131 Uiso 1 1 calc R U . . .
H99B H 0.425430 0.602707 1.017251 0.131 Uiso 1 1 calc R U . . .
H99C H 0.402517 0.540978 1.000442 0.131 Uiso 1 1 calc R U . . .
C100 C 0.39377(13) 0.6337(5) 0.60410(15) 0.0688(18) Uani 1 1 d . . . . .
C101 C 0.33426(12) 0.6377(4) 0.60826(12) 0.0639(17) Uani 1 1 d . . . . .
H101 H 0.339186 0.668241 0.622955 0.077 Uiso 1 1 calc R U . . .
C102 C 0.24079(12) 0.4640(5) 0.51941(12) 0.0651(17) Uani 1 1 d . . . . .
H10A H 0.228308 0.448303 0.525791 0.078 Uiso 1 1 calc R U . . .
H10B H 0.238748 0.422454 0.506552 0.078 Uiso 1 1 calc R U . . .
C103 C 0.23352(17) 0.5554(6) 0.50760(15) 0.095(2) Uani 1 1 d . . . . .
H103 H 0.229308 0.591026 0.518897 0.113 Uiso 1 1 calc R U . . .
C104 C 0.25284(19) 0.6022(6) 0.50327(18) 0.113(3) Uani 1 1 d . . . . .
H10C H 0.244414 0.636062 0.488458 0.170 Uiso 1 1 calc R U . . .
H10D H 0.264876 0.561917 0.501475 0.170 Uiso 1 1 calc R U . . .
H10E H 0.262270 0.640295 0.516954 0.170 Uiso 1 1 calc R U . . .
C105 C 0.24156(11) 0.6187(4) 0.59939(10) 0.0558(15) Uani 1 1 d . . . . .
H105 H 0.245880 0.677443 0.606392 0.067 Uiso 1 1 calc R U . . .
C106 C 0.24377(11) 0.5583(4) 0.62051(11) 0.0582(16) Uani 1 1 d . . . . .
C107 C 0.25672(12) 0.5886(5) 0.64498(11) 0.0599(16) Uani 1 1 d . . . . .
C108 C 0.25735(12) 0.5341(5) 0.66407(11) 0.0610(16) Uani 1 1 d . . . . .
C109 C 0.24496(13) 0.4522(5) 0.65830(12) 0.0646(17) Uani 1 1 d . . . . .
C110 C 0.23185(12) 0.4239(4) 0.63415(11) 0.0590(16) Uani 1 1 d . . . . .
C111 C 0.23194(12) 0.4793(4) 0.61628(12) 0.0584(16) Uani 1 1 d . . . . .
H111 H 0.223182 0.461047 0.599955 0.070 Uiso 1 1 calc R U . . .
C112 C 0.21160(12) 0.1909(5) 0.54624(11) 0.0616(16) Uani 1 1 d . . . . .
H11A H 0.207989 0.252406 0.546775 0.074 Uiso 1 1 calc R U . . .
H11B H 0.199593 0.158972 0.550830 0.074 Uiso 1 1 calc R U . . .
C113 C 0.20549(12) 0.1672(5) 0.51970(11) 0.0668(18) Uani 1 1 d . . . . .
H113 H 0.217362 0.201379 0.515162 0.080 Uiso 1 1 calc R U . . .
C114 C 0.21121(15) 0.0731(5) 0.51770(14) 0.083(2) Uani 1 1 d . . . . .
H11C H 0.196707 0.038213 0.516770 0.124 Uiso 1 1 calc R U . . .
H11D H 0.226836 0.056315 0.531945 0.124 Uiso 1 1 calc R U . . .
H11E H 0.213752 0.064249 0.503107 0.124 Uiso 1 1 calc R U . . .
C115 C 0.21618(13) 0.3396(5) 0.62773(11) 0.0637(17) Uani 1 1 d . . . . .
H115 H 0.214900 0.320466 0.642693 0.076 Uiso 1 1 calc R U . . .
C116 C 0.18811(13) 0.3516(5) 0.60781(13) 0.0726(19) Uani 1 1 d . . . . .
H11F H 0.182139 0.407898 0.610682 0.087 Uiso 1 1 calc R U . . .
H11G H 0.189084 0.355688 0.592158 0.087 Uiso 1 1 calc R U . . .
C117 C 0.1671(3) 0.2879(11) 0.6045(3) 0.180(6) Uani 1 1 d D . . . .
H117 H 0.168421 0.277961 0.621025 0.217 Uiso 1 1 calc R U . . .
C118 C 0.1695(4) 0.1983(14) 0.5949(4) 0.262(10) Uani 1 1 d . . . . .
H11H H 0.152369 0.172462 0.586695 0.393 Uiso 1 1 calc R U . . .
H11I H 0.180463 0.162041 0.608538 0.393 Uiso 1 1 calc R U . . .
H11J H 0.177146 0.203605 0.583566 0.393 Uiso 1 1 calc R U . . .
C119 C 0.34498(17) 0.4529(6) 0.96495(15) 0.103(3) Uani 1 1 d . . . . .
H11K H 0.343858 0.507865 0.972036 0.154 Uiso 1 1 calc R U . . .
H11L H 0.360507 0.422640 0.976049 0.154 Uiso 1 1 calc R U . . .
H11M H 0.329768 0.418482 0.962156 0.154 Uiso 1 1 calc R U . . .
C120 C 0.3039(2) 0.7444(7) 0.72292(16) 0.113(3) Uani 1 1 d . . . . .
C121 C 0.27029(13) 0.5621(5) 0.68960(12) 0.0658(17) Uani 1 1 d . . . . .
H121 H 0.269730 0.527638 0.702068 0.079 Uiso 1 1 calc R U . . .
C122 C 0.20757(19) 0.5446(7) 0.48376(17) 0.124(3) Uani 1 1 d . . . . .
H12A H 0.199062 0.600180 0.478911 0.186 Uiso 1 1 calc R U . . .
H12B H 0.196190 0.504935 0.486817 0.186 Uiso 1 1 calc R U . . .
H12C H 0.211375 0.522037 0.470810 0.186 Uiso 1 1 calc R U . . .
C123 C 0.21427(10) 0.6238(4) 0.57844(11) 0.0591(16) Uani 1 1 d . . . . .
H12D H 0.209580 0.567069 0.570613 0.071 Uiso 1 1 calc R U . . .
H12E H 0.214417 0.664728 0.566235 0.071 Uiso 1 1 calc R U . . .
C124 C 0.19347(12) 0.6517(5) 0.58648(12) 0.0640(17) Uani 1 1 d . . . . .
H124 H 0.192830 0.607390 0.597927 0.077 Uiso 1 1 calc R U . . .
C125 C 0.19839(15) 0.7362(6) 0.59927(14) 0.093(2) Uani 1 1 d . . . . .
H12F H 0.213365 0.768009 0.601835 0.111 Uiso 1 1 calc R U . . .
H12G H 0.186520 0.757856 0.604773 0.111 Uiso 1 1 calc R U . . .
C126 C 0.17809(14) 0.1918(6) 0.50226(12) 0.081(2) Uani 1 1 d . . . . .
H12H H 0.175638 0.183184 0.485602 0.122 Uiso 1 1 calc R U . . .
H12I H 0.175134 0.251972 0.504634 0.122 Uiso 1 1 calc R U . . .
H12J H 0.165885 0.156140 0.505320 0.122 Uiso 1 1 calc R U . . .
C127 C 0.16672(14) 0.6532(6) 0.56432(15) 0.092(2) Uani 1 1 d . . . . .
H12K H 0.167584 0.688637 0.551555 0.137 Uiso 1 1 calc R U . . .
H12L H 0.153943 0.677054 0.569123 0.137 Uiso 1 1 calc R U . . .
H12M H 0.161738 0.594972 0.558292 0.137 Uiso 1 1 calc R U . . .
C128 C 0.1399(3) 0.3308(14) 0.5898(3) 0.236(10) Uani 1 1 d D . . . .
H12N H 0.131933 0.307542 0.573314 0.354 Uiso 1 1 calc R U . . .
H12O H 0.142024 0.392664 0.589034 0.354 Uiso 1 1 calc R U . . .
H12P H 0.128853 0.318896 0.597793 0.354 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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C7 N1 N2 119.2(5) . . ?
C8 N2 N1 118.5(5) . . ?
C29 N3 N4 118.8(6) . . ?
C30 N4 N3 117.4(6) . . ?
C40 N5 N6 118.9(6) . . ?
C41 N6 N5 118.7(7) . . ?
C62 N7 N8 117.0(5) . . ?
C63 N8 N7 121.3(6) . . ?
C85 N9 N10 117.6(6) . . ?
C86 N10 N9 116.7(6) . . ?
C90 N11 N12 118.6(6) . . ?
C91 N12 N11 117.1(7) . . ?
C100 N13 N14 117.9(6) . . ?
C101 N14 N13 118.3(6) . . ?
C120 N15 N16 115.0(7) . . ?
C121 N16 N15 117.3(6) . . ?
C2 C1 C6 118.1(6) . . ?
C2 C1 C7 120.2(6) . . ?
C6 C1 C7 121.7(5) . . ?
C3 C2 O1 122.3(5) . . ?
C3 C2 C1 122.1(6) . . ?
O1 C2 C1 115.6(5) . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C15 122.5(5) . 2_656 ?
C4 C3 C15 119.3(5) . 2_656 ?
C3 C4 C5 122.9(6) . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C22 122.0(5) . . ?
C4 C5 C22 120.2(5) . . ?
O2 C6 C5 118.1(6) . . ?
O2 C6 C1 120.9(5) . . ?
C5 C6 C1 121.0(5) . . ?
N1 C7 C1 118.7(6) . . ?
O3 C8 N2 121.1(6) . . ?
O3 C8 C9 121.6(6) . . ?
N2 C8 C9 117.3(6) . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C14 119.4(7) . . ?
C8 C9 C14 122.6(6) . . ?
C11 C10 C9 121.7(7) . . ?
C12 C11 C10 121.9(7) . . ?
C12 C11 C29 117.6(7) . . ?
C10 C11 C29 120.4(7) . . ?
C11 C12 C13 118.1(8) . . ?
C14 C13 C12 122.6(9) . . ?
C13 C14 C9 116.0(8) . . ?
C16 C15 C3 111.9(5) . 2_656 ?
C16 C15 C37 110.1(5) . . ?
C3 C15 C37 112.2(5) 2_656 . ?
C21 C16 C17 117.3(6) . . ?
C21 C16 C15 123.3(5) . . ?
C17 C16 C15 119.4(5) . . ?
O4 C17 C16 117.3(5) . . ?
O4 C17 C18 119.7(5) . . ?
C16 C17 C18 122.9(6) . . ?
C40 C18 C19 121.2(6) . . ?
C40 C18 C17 123.1(6) . . ?
C19 C18 C17 115.7(5) . . ?
O5 C19 C20 122.8(6) . . ?
O5 C19 C18 113.2(5) . . ?
C20 C19 C18 124.0(6) . . ?
C19 C20 C21 116.3(6) . . ?
C19 C20 C48 119.7(6) . . ?
C21 C20 C48 123.9(6) . . ?
C16 C21 C20 123.7(6) . . ?
C55 C22 C5 111.6(5) . . ?
C55 C22 C23 116.0(5) . . ?
C5 C22 C23 110.6(5) . . ?
C28 C23 C24 117.9(6) . . ?
C28 C23 C22 121.4(5) . . ?
C24 C23 C22 120.6(5) . . ?
C23 C24 C25 121.8(5) . . ?
C26 C25 C24 117.3(5) . . ?
C26 C25 C58 119.6(5) . 2_656 ?
C24 C25 C58 123.0(5) . 2_656 ?
O6 C26 C27 119.9(5) . . ?
O6 C26 C25 118.0(5) . . ?
C27 C26 C25 122.0(6) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 C62 117.8(6) . . ?
C26 C27 C62 122.8(6) . . ?
C27 C28 O7 116.7(5) . . ?
C27 C28 C23 121.6(6) . . ?
O7 C28 C23 121.7(5) . . ?
O8 C29 N3 123.8(7) . . ?
O8 C29 C11 120.5(7) . . ?
N3 C29 C11 115.5(7) . . ?
N4 C30 C31 119.8(6) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 C30 120.4(6) . . ?
C32 C31 C30 120.5(5) . . ?
O9 C32 C33 123.3(6) . . ?
O9 C32 C31 115.4(5) . . ?
C33 C32 C31 121.4(5) . . ?
C32 C33 C34 116.1(6) . . ?
C32 C33 C70 121.7(5) . . ?
C34 C33 C70 122.1(5) . . ?
C35 C34 C33 124.5(6) . . ?
C34 C35 C36 117.0(5) . . ?
C34 C35 C77 122.2(5) . . ?
C36 C35 C77 120.8(6) . . ?
O10 C36 C31 121.3(5) . . ?
O10 C36 C35 117.0(5) . . ?
C31 C36 C35 121.7(6) . . ?
C15 C37 C38 111.4(5) . . ?
C84 C38 C39 111.1(7) . . ?
C84 C38 C37 112.5(6) . . ?
C39 C38 C37 109.7(6) . . ?
N5 C40 C18 119.1(6) . . ?
O11 C41 N6 123.8(7) . . ?
O11 C41 C42 117.0(8) . . ?
N6 C41 C42 119.2(8) . . ?
C43 C42 C41 118.9(9) . . ?
C43 C42 C47 119.3(9) . . ?
C41 C42 C47 121.5(8) . . ?
C42 C43 C44 119.4(12) . . ?
C45 C44 C43 118.6(14) . . ?
C44 C45 C46 122.2(12) . . ?
C47 C46 C45 119.8(10) . . ?
C47 C46 C85 118.1(8) . . ?
C45 C46 C85 121.1(9) . . ?
C46 C47 C42 119.1(8) . . ?
C20 C48 C49 112.6(5) . . ?
C20 C48 C87 113.2(5) . . ?
C49 C48 C87 108.7(5) . . ?
C50 C49 C54 116.7(6) . . ?
C50 C49 C48 121.2(5) . . ?
C54 C49 C48 122.0(5) . . ?
O12 C50 C49 117.6(6) . . ?
O12 C50 C51 120.1(6) . . ?
C49 C50 C51 122.3(6) . . ?
C50 C51 C52 118.3(6) . . ?
C50 C51 C90 121.9(6) . . ?
C52 C51 C90 119.8(6) . . ?
O13 C52 C53 122.3(5) . . ?
O13 C52 C51 116.2(5) . . ?
C53 C52 C51 121.5(6) . . ?
C54 C53 C52 116.8(5) . . ?
C54 C53 C58 120.9(5) . . ?
C52 C53 C58 122.2(5) . . ?
C53 C54 C49 124.2(6) . . ?
C22 C55 C56 118.3(5) . . ?
C98 C56 C55 114.8(5) . . ?
C98 C56 C57 110.5(5) . . ?
C55 C56 C57 112.0(6) . . ?
C25 C58 C53 109.8(5) 2_656 . ?
C25 C58 C59 113.5(5) 2_656 . ?
C53 C58 C59 110.9(4) . . ?
C60 C59 C58 114.5(5) . . ?
C61 C60 C59 114.0(6) . . ?
C61 C60 C99 112.3(6) . . ?
C59 C60 C99 107.7(6) . . ?
N7 C62 C27 120.2(6) . . ?
O14 C63 N8 120.9(7) . . ?
O14 C63 C64 121.8(7) . . ?
N8 C63 C64 117.3(7) . . ?
C65 C64 C69 119.1(6) . . ?
C65 C64 C63 119.8(7) . . ?
C69 C64 C63 121.1(7) . . ?
C64 C65 C66 119.1(7) . . ?
C67 C66 C65 121.5(7) . . ?
C66 C67 C68 119.8(6) . . ?
C67 C68 C69 119.3(6) . . ?
C67 C68 C100 124.8(6) . . ?
C69 C68 C100 115.9(6) . . ?
C64 C69 C68 121.2(6) . . ?
C33 C70 C102 112.0(5) . . ?
C33 C70 C71 110.6(5) . . ?
C102 C70 C71 115.5(5) . . ?
C72 C71 C76 116.7(6) . . ?
C72 C71 C70 121.4(5) . . ?
C76 C71 C70 121.8(5) . . ?
C71 C72 O15 118.6(6) . . ?
C71 C72 C73 122.7(5) . . ?
O15 C72 C73 118.7(5) . . ?
C74 C73 C72 117.0(6) . . ?
C74 C73 C101 120.7(6) . . ?
C72 C73 C101 122.3(5) . . ?
C75 C74 O16 123.4(5) . . ?
C75 C74 C73 122.6(6) . . ?
O16 C74 C73 114.0(6) . . ?
C74 C75 C76 117.0(5) . . ?
C74 C75 C105 121.9(5) . . ?
C76 C75 C105 121.0(5) . . ?
C75 C76 C71 123.8(6) . . ?
C112 C77 C35 111.1(5) . . ?
C112 C77 C78 113.5(5) . . ?
C35 C77 C78 110.7(5) . . ?
C83 C78 C79 119.9(6) . . ?
C83 C78 C77 119.5(6) . . ?
C79 C78 C77 120.6(6) . . ?
C78 C79 C80 121.9(6) . . ?
C79 C80 C81 116.9(6) . . ?
C79 C80 C115 123.1(6) . . ?
C81 C80 C115 119.9(5) . . ?
O17 C81 C82 121.2(6) . . ?
O17 C81 C80 116.5(6) . . ?
C82 C81 C80 122.3(6) . . ?
C81 C82 C83 117.6(6) . . ?
C81 C82 C86 122.3(6) . . ?
C83 C82 C86 120.0(6) . . ?
C78 C83 O18 125.3(5) . . ?
C78 C83 C82 121.3(6) . . ?
O18 C83 C82 113.4(6) . . ?
O19 C85 N9 121.1(8) . . ?
O19 C85 C46 120.0(8) . . ?
N9 C85 C46 118.5(8) . . ?
N10 C86 C82 119.9(7) . . ?
C88 C87 C48 116.4(6) . . ?
C87 C88 C89 112.2(6) . . ?
C87 C88 C119 109.1(6) . . ?
C89 C88 C119 109.3(6) . . ?
N11 C90 C51 118.0(7) . . ?
O20 C91 N12 121.5(8) . . ?
O20 C91 C92 121.3(8) . . ?
N12 C91 C92 117.1(8) . . ?
C93 C92 C97 119.4(8) . . ?
C93 C92 C91 117.5(8) . . ?
C97 C92 C91 122.8(8) . . ?
C94 C93 C92 119.3(8) . . ?
C93 C94 C95 121.7(8) . . ?
C93 C94 C120 120.0(9) . . ?
C95 C94 C120 118.2(8) . . ?
C96 C95 C94 116.7(9) . . ?
C95 C96 C97 121.6(9) . . ?
C96 C97 C92 121.0(8) . . ?
O21 C100 N13 120.5(6) . . ?
O21 C100 C68 122.2(6) . . ?
N13 C100 C68 117.3(7) . . ?
N14 C101 C73 118.6(6) . . ?
C70 C102 C103 115.9(6) . . ?
C104 C103 C102 118.1(8) . . ?
C104 C103 C122 112.1(8) . . ?
C102 C103 C122 106.5(7) . . ?
C123 C105 C106 114.1(5) . . ?
C123 C105 C75 113.4(5) . . ?
C106 C105 C75 109.3(5) . . ?
C111 C106 C107 118.8(6) . . ?
C111 C106 C105 122.0(6) . . ?
C107 C106 C105 119.0(6) . . ?
O22 C107 C106 119.2(6) . . ?
O22 C107 C108 122.5(6) . . ?
C106 C107 C108 118.3(6) . . ?
C109 C108 C107 119.7(6) . . ?
C109 C108 C121 119.5(6) . . ?
C107 C108 C121 120.7(6) . . ?
O23 C109 C110 123.9(6) . . ?
O23 C109 C108 114.7(6) . . ?
C110 C109 C108 121.4(6) . . ?
C111 C110 C109 116.5(6) . . ?
C111 C110 C115 121.9(6) . . ?
C109 C110 C115 121.4(6) . . ?
C106 C111 C110 125.2(6) . . ?
C77 C112 C113 116.4(5) . . ?
C126 C113 C114 112.5(6) . . ?
C126 C113 C112 111.7(5) . . ?
C114 C113 C112 110.9(6) . . ?
C110 C115 C116 112.8(6) . . ?
C110 C115 C80 109.1(5) . . ?
C116 C115 C80 113.9(5) . . ?
C117 C116 C115 121.6(8) . . ?
C116 C117 C118 116.8(15) . . ?
C116 C117 C128 109.6(12) . . ?
C118 C117 C128 113.5(16) . . ?
O24 C120 N15 127.9(8) . . ?
O24 C120 C94 120.9(10) . . ?
N15 C120 C94 110.5(8) . . ?
N16 C121 C108 118.8(6) . . ?
C105 C123 C124 113.6(5) . . ?
C125 C124 C123 114.9(6) . . ?
C125 C124 C127 109.5(6) . . ?
C123 C124 C127 109.7(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 C2 1.381(7) . ?
O2 C6 1.356(6) . ?
O3 C8 1.202(7) . ?
O4 C17 1.364(7) . ?
O5 C19 1.376(7) . ?
O6 C26 1.362(7) . ?
O7 C28 1.376(7) . ?
O8 C29 1.245(8) . ?
O9 C32 1.366(7) . ?
O10 C36 1.375(7) . ?
O11 C41 1.299(10) . ?
O12 C50 1.380(7) . ?
O13 C52 1.388(7) . ?
O14 C63 1.268(9) . ?
O15 C72 1.378(7) . ?
O16 C74 1.380(7) . ?
O17 C81 1.372(7) . ?
O18 C83 1.386(7) . ?
O19 C85 1.215(9) . ?
O20 C91 1.209(10) . ?
O21 C100 1.202(8) . ?
O22 C107 1.340(8) . ?
O23 C109 1.365(7) . ?
O24 C120 1.186(10) . ?
N1 C7 1.273(7) . ?
N1 N2 1.371(7) . ?
N2 C8 1.352(7) . ?
N3 C29 1.327(9) . ?
N3 N4 1.388(7) . ?
N4 C30 1.239(8) . ?
N5 C40 1.265(8) . ?
N5 N6 1.407(8) . ?
N6 C41 1.329(10) . ?
N7 C62 1.295(8) . ?
N7 N8 1.339(7) . ?
N8 C63 1.337(9) . ?
N9 C85 1.340(9) . ?
N9 N10 1.391(8) . ?
N10 C86 1.257(8) . ?
N11 C90 1.267(8) . ?
N11 N12 1.412(8) . ?
N12 C91 1.330(10) . ?
N13 C100 1.348(8) . ?
N13 N14 1.388(7) . ?
N14 C101 1.260(7) . ?
N15 C120 1.348(11) . ?
N15 N16 1.378(8) . ?
N16 C121 1.303(9) . ?
C1 C2 1.396(8) . ?
C1 C6 1.409(9) . ?
C1 C7 1.454(8) . ?
C2 C3 1.371(8) . ?
C3 C4 1.380(8) . ?
C3 C15 1.520(8) 2_656 ?
C4 C5 1.391(7) . ?
C5 C6 1.390(8) . ?
C5 C22 1.536(8) . ?
C8 C9 1.476(9) . ?
C9 C10 1.387(9) . ?
C9 C14 1.476(11) . ?
C10 C11 1.379(9) . ?
C11 C12 1.373(11) . ?
C11 C29 1.516(10) . ?
C12 C13 1.426(11) . ?
C13 C14 1.415(12) . ?
C15 C16 1.511(8) . ?
C15 C37 1.562(8) . ?
C16 C21 1.393(8) . ?
C16 C17 1.398(8) . ?
C17 C18 1.431(8) . ?
C18 C40 1.413(9) . ?
C18 C19 1.416(9) . ?
C19 C20 1.395(9) . ?
C20 C21 1.413(8) . ?
C20 C48 1.475(9) . ?
C22 C55 1.499(8) . ?
C22 C23 1.552(8) . ?
C23 C28 1.394(8) . ?
C23 C24 1.401(8) . ?
C24 C25 1.408(8) . ?
C25 C26 1.387(8) . ?
C25 C58 1.515(8) 2_656 ?
C26 C27 1.384(8) . ?
C27 C28 1.374(8) . ?
C27 C62 1.474(8) . ?
C30 C31 1.486(8) . ?
C31 C36 1.380(8) . ?
C31 C32 1.406(9) . ?
C32 C33 1.391(8) . ?
C33 C34 1.412(8) . ?
C33 C70 1.504(9) . ?
C34 C35 1.364(8) . ?
C35 C36 1.404(8) . ?
C35 C77 1.533(8) . ?
C37 C38 1.564(9) . ?
C38 C84 1.517(11) . ?
C38 C39 1.538(11) . ?
C41 C42 1.468(12) . ?
C42 C43 1.395(15) . ?
C42 C47 1.484(12) . ?
C43 C44 1.405(18) . ?
C44 C45 1.392(19) . ?
C45 C46 1.410(17) . ?
C46 C47 1.349(10) . ?
C46 C85 1.458(12) . ?
C48 C49 1.529(9) . ?
C48 C87 1.562(8) . ?
C49 C50 1.384(9) . ?
C49 C54 1.396(8) . ?
C50 C51 1.387(9) . ?
C51 C52 1.403(8) . ?
C51 C90 1.450(9) . ?
C52 C53 1.402(8) . ?
C53 C54 1.372(8) . ?
C53 C58 1.537(8) . ?
C55 C56 1.507(8) . ?
C56 C98 1.480(9) . ?
C56 C57 1.519(9) . ?
C58 C59 1.544(8) . ?
C59 C60 1.530(9) . ?
C60 C61 1.447(10) . ?
C60 C99 1.540(9) . ?
C63 C64 1.501(10) . ?
C64 C65 1.370(10) . ?
C64 C69 1.374(9) . ?
C65 C66 1.381(11) . ?
C66 C67 1.351(10) . ?
C67 C68 1.368(9) . ?
C68 C69 1.373(9) . ?
C68 C100 1.491(9) . ?
C70 C102 1.514(8) . ?
C70 C71 1.522(8) . ?
C71 C72 1.360(8) . ?
C71 C76 1.399(8) . ?
C72 C73 1.416(9) . ?
C73 C74 1.406(8) . ?
C73 C101 1.468(9) . ?
C74 C75 1.363(8) . ?
C75 C76 1.396(8) . ?
C75 C105 1.548(8) . ?
C77 C112 1.516(8) . ?
C77 C78 1.565(8) . ?
C78 C83 1.351(9) . ?
C78 C79 1.382(9) . ?
C79 C80 1.407(8) . ?
C80 C81 1.409(9) . ?
C80 C115 1.547(9) . ?
C81 C82 1.381(9) . ?
C82 C83 1.435(9) . ?
C82 C86 1.442(10) . ?
C87 C88 1.498(9) . ?
C88 C89 1.531(11) . ?
C88 C119 1.557(11) . ?
C91 C92 1.457(11) . ?
C92 C93 1.390(11) . ?
C92 C97 1.406(12) . ?
C93 C94 1.372(11) . ?
C94 C95 1.464(13) . ?
C94 C120 1.557(12) . ?
C95 C96 1.365(12) . ?
C96 C97 1.379(12) . ?
C102 C103 1.545(10) . ?
C103 C104 1.424(11) . ?
C103 C122 1.551(12) . ?
C105 C123 1.510(8) . ?
C105 C106 1.534(9) . ?
C106 C111 1.355(9) . ?
C106 C107 1.408(9) . ?
C107 C108 1.410(9) . ?
C108 C109 1.406(9) . ?
C108 C121 1.450(9) . ?
C109 C110 1.383(9) . ?
C110 C111 1.373(8) . ?
C110 C115 1.520(9) . ?
C112 C113 1.524(8) . ?
C113 C126 1.492(9) . ?
C113 C114 1.498(10) . ?
C115 C116 1.527(9) . ?
C116 C117 1.483(15) . ?
C117 C118 1.52(2) . ?
C117 C128 1.549(15) . ?
C123 C124 1.516(8) . ?
C124 C125 1.472(10) . ?
C124 C127 1.520(9) . ?
