#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:17:22 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566542.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_1566542
loop_
_publ_author_name
'Xu, Ning'
'Su, Kongzhao'
'M. El-Sayed, El-Sayed'
'Ju, Zhanfeng'
'Yuan, Daqiang'
_publ_section_title
;
 Chiral Proline-Substituted Porous Organic Cages in Asymmetric
 Organocatalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00395C
_journal_year                    2022
_chemical_formula_moiety         'C492 H528 N48 O60'
_chemical_formula_sum            'C492 H528 N48 O60'
_chemical_formula_weight         8073.59
_chemical_name_common            CPOC-302-Pro
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   32.5182(19)
_cell_length_b                   32.5182(19)
_cell_length_c                   51.424(4)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4420
_cell_measurement_theta_min      2.3390
_cell_volume                     47092(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXD-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.8666
_diffrn_reflns_av_unetI/netI     0.6196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            183245
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.023
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.24a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_description       block
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1336
_refine_ls_number_reflns         58296
_refine_ls_number_restraints     2020
_refine_ls_restrained_S_all      4.135
_refine_ls_R_factor_all          0.4055
_refine_ls_R_factor_gt           0.1220
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0929P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.3757
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                7777
_reflns_number_total             58296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00395c2.cif
_cod_data_source_block           CPOC-302-Pro
_cod_original_cell_volume        47092(7)
_cod_database_code               1566542
_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, 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
C49 C 0.0961(7) 0.9310(6) 0.5710(3) 0.087(7) Uani 1 1 d D . . . .
H49 H 0.066362 0.903527 0.576762 0.104 Uiso 1 1 calc R U . . .
C50 C 0.0795(5) 0.9600(5) 0.5513(3) 0.054(4) Uani 1 1 d D . . . .
H50A H 0.062763 0.971512 0.561933 0.065 Uiso 1 1 calc R U . . .
H50B H 0.108381 0.987791 0.545421 0.065 Uiso 1 1 calc R U . . .
C51 C 0.0485(6) 0.9373(7) 0.5267(4) 0.093(7) Uani 1 1 d D . . . .
H51 H 0.059125 0.916122 0.519798 0.112 Uiso 1 1 calc R U . . .
C52 C -0.0012(6) 0.9032(6) 0.5394(4) 0.097(7) Uani 1 1 d D . . . .
H52A H -0.025836 0.895404 0.526852 0.146 Uiso 1 1 calc R U . . .
H52B H -0.005924 0.918670 0.554047 0.146 Uiso 1 1 calc R U . . .
H52C H -0.002051 0.874640 0.545106 0.146 Uiso 1 1 calc R U . . .
C53 C 0.0568(11) 0.9724(10) 0.5040(6) 0.201(16) Uani 1 1 d D . . . .
H53A H 0.089971 0.990029 0.499887 0.302 Uiso 1 1 calc R U . . .
H53B H 0.046199 0.994012 0.509223 0.302 Uiso 1 1 calc R U . . .
H53C H 0.039189 0.954931 0.489011 0.302 Uiso 1 1 calc R U . . .
C54 C 0.2179(7) 1.0762(7) 0.6159(4) 0.085(6) Uani 1 1 d D . . . .
H54 H 0.218803 1.090150 0.632942 0.102 Uiso 1 1 calc R U . . .
C55 C 0.2039(7) 1.1050(7) 0.5949(5) 0.106(8) Uani 1 1 d D . . . .
H55A H 0.210616 1.099069 0.577413 0.127 Uiso 1 1 calc R U . . .
H55B H 0.170279 1.094457 0.596156 0.127 Uiso 1 1 calc R U . . .
C56 C 0.2232(11) 1.1804(10) 0.5767(6) 0.189(15) Uani 1 1 d D . . . .
H56A H 0.237752 1.175312 0.561775 0.283 Uiso 1 1 calc R U . . .
H56B H 0.235844 1.213902 0.579181 0.283 Uiso 1 1 calc R U . . .
H56C H 0.189504 1.165252 0.574108 0.283 Uiso 1 1 calc R U . . .
C57 C 0.2337(9) 1.1591(8) 0.6012(5) 0.122(9) Uani 1 1 d D . . . .
H57 H 0.267586 1.169107 0.601923 0.146 Uiso 1 1 calc R U . . .
C58 C 0.2175(12) 1.1697(11) 0.6276(6) 0.216(18) Uani 1 1 d D . . . .
H58A H 0.224658 1.202140 0.627897 0.323 Uiso 1 1 calc R U . . .
H58B H 0.233917 1.164449 0.641588 0.323 Uiso 1 1 calc R U . . .
H58C H 0.183912 1.149036 0.629644 0.323 Uiso 1 1 calc R U . . .
C59 C 0.3429(6) 1.0900(6) 0.5556(3) 0.061(5) Uani 1 1 d D . . . .
H59 H 0.377645 1.105885 0.556164 0.073 Uiso 1 1 calc R U . . .
C60 C 0.3288(7) 1.1249(6) 0.5399(4) 0.086(6) Uani 1 1 d D . . . .
H60A H 0.337202 1.125304 0.521764 0.103 Uiso 1 1 calc R U . . .
H60B H 0.294538 1.110886 0.540675 0.103 Uiso 1 1 calc R U . . .
C61 C 0.3387(8) 1.2071(7) 0.5320(4) 0.106(8) Uani 1 1 d D . . . .
H61A H 0.359011 1.217350 0.516948 0.159 Uiso 1 1 calc R U . . .
H61B H 0.342802 1.234341 0.541416 0.159 Uiso 1 1 calc R U . . .
H61C H 0.306246 1.188366 0.526523 0.159 Uiso 1 1 calc R U . . .
C62 C 0.3517(7) 1.1772(6) 0.5494(5) 0.090(7) Uani 1 1 d D . . . .
H62 H 0.342113 1.178123 0.567397 0.108 Uiso 1 1 calc R U . . .
C63 C 0.4064(9) 1.2010(10) 0.5477(8) 0.27(2) Uani 1 1 d D . . . .
H63A H 0.415199 1.201441 0.529824 0.399 Uiso 1 1 d R U . . .
H63B H 0.417200 1.183487 0.557832 0.399 Uiso 1 1 d R U . . .
H63C H 0.420707 1.232986 0.554088 0.399 Uiso 1 1 d R U . . .
C64 C 0.2198(5) 0.9513(5) 0.5048(3) 0.045(4) Uani 1 1 d D . . . .
H64 H 0.221995 0.929540 0.492426 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2098(6) 0.9864(6) 0.4867(4) 0.081(6) Uani 1 1 d D . . . .
H65A H 0.209144 1.010365 0.497629 0.097 Uiso 1 1 calc R U . . .
H65B H 0.235774 1.002536 0.474471 0.097 Uiso 1 1 calc R U . . .
C66 C 0.1567(7) 0.9192(7) 0.4541(4) 0.095(7) Uani 1 1 d D . . . .
H66A H 0.130364 0.910061 0.442475 0.142 Uiso 1 1 calc R U . . .
H66B H 0.150831 0.892731 0.464834 0.142 Uiso 1 1 calc R U . . .
H66C H 0.185119 0.929160 0.444146 0.142 Uiso 1 1 calc R U . . .
C67 C 0.1626(7) 0.9605(6) 0.4713(4) 0.097(7) Uani 1 1 d D . . . .
H67 H 0.137969 0.945476 0.484625 0.116 Uiso 1 1 calc R U . . .
C68 C 0.1569(6) 1.0024(6) 0.4606(4) 0.080(6) Uani 1 1 d D . . . .
H68A H 0.170395 1.010829 0.443458 0.120 Uiso 1 1 calc R U . . .
H68B H 0.172907 1.029342 0.471889 0.120 Uiso 1 1 calc R U . . .
H68C H 0.123751 0.992759 0.459762 0.120 Uiso 1 1 calc R U . . .
C69 C 0.6152(6) 1.0656(6) 0.9926(4) 0.072(5) Uani 1 1 d D . . . .
H69 H 0.594666 1.042016 1.005468 0.087 Uiso 1 1 calc R U . . .
C70 C 0.6498(6) 1.1104(6) 1.0061(4) 0.076(6) Uani 1 1 d D . . . .
H70A H 0.670964 1.132625 0.993170 0.091 Uiso 1 1 calc R U . . .
H70B H 0.669001 1.103291 1.017698 0.091 Uiso 1 1 calc R U . . .
C71 C 0.6593(7) 1.1716(7) 1.0406(4) 0.098(7) Uani 1 1 d D . . . .
H71A H 0.675918 1.201822 1.032034 0.147 Uiso 1 1 calc R U . . .
H71B H 0.681782 1.164031 1.048031 0.147 Uiso 1 1 calc R U . . .
H71C H 0.639703 1.173020 1.054176 0.147 Uiso 1 1 calc R U . . .
C72 C 0.6291(7) 1.1345(7) 1.0216(4) 0.087(6) Uani 1 1 d D . . . .
H72 H 0.613864 1.146734 1.009864 0.105 Uiso 1 1 calc R U . . .
C73 C 0.5944(8) 1.1022(8) 1.0407(5) 0.115(9) Uani 1 1 d D . . . .
H73A H 0.578617 1.117343 1.048623 0.172 Uiso 1 1 calc R U . . .
H73B H 0.610510 1.094661 1.053880 0.172 Uiso 1 1 calc R U . . .
H73C H 0.571406 1.073600 1.032204 0.172 Uiso 1 1 calc R U . . .
C74 C 0.7592(6) 1.0836(5) 0.9396(4) 0.063(5) Uani 1 1 d D . . . .
H74 H 0.773002 1.062950 0.938020 0.076 Uiso 1 1 calc R U . . .
C75 C 0.7915(5) 1.1224(6) 0.9570(4) 0.069(5) Uani 1 1 d D . . . .
H75A H 0.794721 1.109413 0.973396 0.082 Uiso 1 1 calc R U . . .
H75B H 0.778571 1.143005 0.960672 0.082 Uiso 1 1 calc R U . . .
C76 C 0.8701(9) 1.1921(10) 0.9599(6) 0.182(15) Uani 1 1 d D . . . .
H76A H 0.891561 1.185953 0.969768 0.273 Uiso 1 1 calc R U . . .
H76B H 0.851399 1.199135 0.971549 0.273 Uiso 1 1 calc R U . . .
H76C H 0.887966 1.218674 0.948578 0.273 Uiso 1 1 calc R U . . .
C77 C 0.8389(6) 1.1502(8) 0.9444(5) 0.112(8) Uani 1 1 d D . . . .
H77 H 0.833993 1.161444 0.927629 0.134 Uiso 1 1 calc R U . . .
C78 C 0.8683(7) 1.1283(7) 0.9396(5) 0.107(8) Uani 1 1 d D . . . .
H78A H 0.854855 1.105879 0.925641 0.161 Uiso 1 1 calc R U . . .
H78B H 0.869239 1.112171 0.955085 0.161 Uiso 1 1 calc R U . . .
H78C H 0.899904 1.152436 0.935117 0.161 Uiso 1 1 calc R U . . .
C79 C 0.7411(7) 1.1964(6) 0.8770(4) 0.078(6) Uani 1 1 d D . . . .
H79 H 0.751772 1.206540 0.859144 0.093 Uiso 1 1 calc R U . . .
C80 C 0.7729(6) 1.2349(6) 0.8946(3) 0.065(5) Uani 1 1 d D . . . .
H80A H 0.760871 1.224856 0.912097 0.078 Uiso 1 1 calc R U . . .
H80B H 0.769222 1.262013 0.890648 0.078 Uiso 1 1 calc R U . . .
C81 C 0.8489(10) 1.2827(10) 0.8712(5) 0.168(13) Uani 1 1 d D . . . .
H81A H 0.852657 1.263501 0.858250 0.252 Uiso 1 1 calc R U . . .
H81B H 0.879448 1.309161 0.875508 0.252 Uiso 1 1 calc R U . . .
H81C H 0.828940 1.294142 0.864445 0.252 Uiso 1 1 calc R U . . .
C82 C 0.8261(7) 1.2529(8) 0.8955(5) 0.118(9) Uani 1 1 d D . . . .
H82 H 0.831192 1.225602 0.895480 0.141 Uiso 1 1 calc R U . . .
C83 C 0.8568(9) 1.2875(8) 0.9170(5) 0.125(9) Uani 1 1 d D . . . .
H83A H 0.889164 1.295056 0.914921 0.188 Uiso 1 1 calc R U . . .
H83B H 0.845347 1.272941 0.933724 0.188 Uiso 1 1 calc R U . . .
H83C H 0.854991 1.315992 0.915918 0.188 Uiso 1 1 calc R U . . .
C84 C 0.5970(6) 1.1731(6) 0.9293(3) 0.070(5) Uani 1 1 d D . . . .
H84 H 0.570637 1.178681 0.925352 0.084 Uiso 1 1 calc R U . . .
C85 C 0.6310(7) 1.2134(7) 0.9448(4) 0.091(7) Uani 1 1 d D . . . .
H85A H 0.645219 1.242367 0.934584 0.110 Uiso 1 1 calc R U . . .
H85B H 0.656078 1.208125 0.951190 0.110 Uiso 1 1 calc R U . . .
C86 C 0.6358(7) 1.2553(6) 0.9862(4) 0.085(6) Uani 1 1 d D . . . .
H86A H 0.648038 1.241820 0.998494 0.127 Uiso 1 1 calc R U . . .
H86B H 0.618777 1.267889 0.995299 0.127 Uiso 1 1 calc R U . . .
H86C H 0.661651 1.280245 0.976722 0.127 Uiso 1 1 calc R U . . .
C87 C 0.6025(7) 1.2170(8) 0.9674(4) 0.107(8) Uani 1 1 d D . . . .
H87 H 0.590807 1.187119 0.976976 0.129 Uiso 1 1 calc R U . . .
C88 C 0.5615(9) 1.2274(11) 0.9681(6) 0.208(17) Uani 1 1 d D . . . .
H88A H 0.532975 1.200037 0.962129 0.312 Uiso 1 1 calc R U . . .
H88B H 0.568842 1.253920 0.956956 0.312 Uiso 1 1 calc R U . . .
H88C H 0.557080 1.234807 0.985554 0.312 Uiso 1 1 calc R U . . .
O1_1 O 0.3906(4) 1.0419(4) 0.5595(2) 0.071(3) Uani 1 1 d D U . . .
O2_1 O 0.2777(4) 0.9071(4) 0.5127(3) 0.080(4) Uani 1 1 d D U . . .
H2A_1 H 0.249092 0.890277 0.515364 0.120 Uiso 1 1 d R U . . .
N3_1 N 0.4045(4) 0.9723(5) 0.5483(3) 0.078(5) Uani 1 1 d D U . . .
H3_1 H 0.412909 0.997253 0.557586 0.094 Uiso 1 1 calc R U . . .
C4_1 C 0.3516(3) 1.0214(3) 0.5442(2) 0.062(4) Uani 1 1 d DG U . . .
C5_1 C 0.3255(3) 1.0441(3) 0.5401(2) 0.053(4) Uani 1 1 d DG U . . .
C6_1 C 0.2827(3) 1.0209(3) 0.5267(2) 0.066(4) Uani 1 1 d G U . . .
H6_1 H 0.265178 1.036043 0.523932 0.079 Uiso 1 1 calc R U . . .
C7_1 C 0.2660(3) 0.9752(4) 0.5173(2) 0.069(5) Uani 1 1 d DG U . . .
C8_1 C 0.2921(4) 0.9525(3) 0.5214(2) 0.084(5) Uani 1 1 d DG U . . .
C9_1 C 0.3349(3) 0.9757(3) 0.5348(2) 0.084(5) Uani 1 1 d DG U . . .
C10_1 C 0.3624(5) 0.9530(6) 0.5376(3) 0.096(6) Uani 1 1 d D U . . .
H10_1 H 0.349513 0.922143 0.531350 0.115 Uiso 1 1 calc R U . . .
C11_1 C 0.4378(4) 0.9563(5) 0.5462(3) 0.098(6) Uani 1 1 d DG U . . .
C12_1 C 0.4807(4) 0.9806(4) 0.5595(3) 0.081(5) Uani 1 1 d DG U . . .
H12_1 H 0.487834 1.007821 0.568866 0.098 Uiso 1 1 calc R U . . .
C13_1 C 0.5127(4) 0.9641(5) 0.5588(3) 0.111(7) Uani 1 1 d G U . . .
C14_1 C 0.5020(5) 0.9234(5) 0.5448(3) 0.111(7) Uani 1 1 d G U . . .
C15_1 C 0.4592(5) 0.8991(4) 0.5315(3) 0.136(8) Uani 1 1 d G U . . .
C16_1 C 0.4271(4) 0.9155(5) 0.5322(3) 0.108(7) Uani 1 1 d DG U . . .
H16_1 H 0.398462 0.899281 0.523255 0.130 Uiso 1 1 calc R U . . .
O1_2 O 0.1838(5) 0.8521(5) 0.5111(3) 0.097(4) Uani 1 1 d D U . . .
O2_2 O 0.0753(4) 0.8350(4) 0.5772(3) 0.103(5) Uani 1 1 d D U . . .
H2A_2 H 0.079847 0.850724 0.590504 0.154 Uiso 1 1 d R U . . .
N3_2 N 0.1318(6) 0.7724(4) 0.5325(4) 0.121(7) Uani 1 1 d D U . . .
H3_2 H 0.156631 0.790811 0.523487 0.145 Uiso 1 1 calc R U . . .
C4_2 C 0.1640(4) 0.8711(4) 0.5256(2) 0.082(5) Uani 1 1 d DG U . . .
C5_2 C 0.1765(3) 0.9184(3) 0.5223(2) 0.072(5) Uani 1 1 d DG U . . .
C6_2 C 0.1550(4) 0.9378(3) 0.5374(2) 0.049(3) Uani 1 1 d G U . . .
H6_2 H 0.163366 0.969464 0.535212 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.1209(4) 0.9100(4) 0.5557(2) 0.080(5) Uani 1 1 d DG U . . .
C8_2 C 0.1084(3) 0.8627(3) 0.55902(19) 0.069(4) Uani 1 1 d DG U . . .
C9_2 C 0.1299(4) 0.8433(3) 0.5440(2) 0.069(4) Uani 1 1 d DG U . . .
C10_2 C 0.1158(6) 0.7949(4) 0.5462(3) 0.093(6) Uani 1 1 d D U . . .
H10_2 H 0.092908 0.777378 0.558662 0.112 Uiso 1 1 calc R U . . .
C11_2 C 0.1165(6) 0.7236(4) 0.5295(3) 0.136(8) Uani 1 1 d DG U . . .
C12_2 C 0.1487(4) 0.7075(5) 0.5312(4) 0.175(10) Uani 1 1 d DG U . . .
H12_2 H 0.181135 0.729098 0.531674 0.210 Uiso 1 1 calc R U . . .
C13_2 C 0.1325(6) 0.6590(6) 0.5321(4) 0.163(10) Uani 1 1 d G U . . .
C14_2 C 0.0841(6) 0.6267(4) 0.5313(4) 0.144(9) Uani 1 1 d G U . . .
C15_2 C 0.0518(5) 0.6428(5) 0.5296(3) 0.139(8) Uani 1 1 d G U . . .
C16_2 C 0.0680(5) 0.6913(5) 0.5287(3) 0.138(8) Uani 1 1 d DG U . . .
H16_2 H 0.046467 0.702096 0.527580 0.165 Uiso 1 1 calc R U . . .
O1_3 O 0.2762(6) 1.0832(6) 0.6572(3) 0.123(6) Uani 1 1 d D U . . .
O2_3 O 0.3975(4) 1.0960(4) 0.6004(3) 0.088(4) Uani 1 1 d D U . . .
H2A_3 H 0.400505 1.091356 0.584979 0.133 Uiso 1 1 d R U . . .
N3_3 N 0.3532(6) 1.0832(6) 0.6746(3) 0.130(7) Uani 1 1 d D U . . .
H3_3 H 0.323918 1.074111 0.677720 0.157 Uiso 1 1 calc R U . . .
C4_3 C 0.2928(4) 1.0850(5) 0.63297(19) 0.087(5) Uani 1 1 d DG U . . .
C5_3 C 0.2651(3) 1.0828(4) 0.6118(2) 0.075(5) Uani 1 1 d DG U . . .
C6_3 C 0.2817(4) 1.0851(4) 0.5867(2) 0.076(5) Uani 1 1 d G U . . .
H6_3 H 0.263202 1.083662 0.572542 0.091 Uiso 1 1 calc R U . . .
C7_3 C 0.3261(4) 1.0896(4) 0.58265(18) 0.068(4) Uani 1 1 d DG U . . .
C8_3 C 0.3537(3) 1.0918(4) 0.6038(2) 0.090(5) Uani 1 1 d DG U . . .
C9_3 C 0.3371(4) 1.0895(5) 0.6289(2) 0.098(6) Uani 1 1 d DG U . . .
C10_3 C 0.3663(6) 1.0910(6) 0.6503(3) 0.106(7) Uani 1 1 d D U . . .
H10_3 H 0.397093 1.098188 0.646456 0.127 Uiso 1 1 calc R U . . .
C11_3 C 0.3817(6) 1.0879(6) 0.6964(3) 0.151(8) Uani 1 1 d DG U . . .
C12_3 C 0.3602(5) 1.0741(7) 0.7207(3) 0.224(13) Uani 1 1 d DG U . . .
H12_3 H 0.327392 1.059785 0.722154 0.268 Uiso 1 1 calc R U . . .
C13_3 C 0.3878(6) 1.0815(8) 0.7427(2) 0.233(14) Uani 1 1 d DG U . . .
C14_3 C 0.4368(6) 1.1029(7) 0.7406(3) 0.185(12) Uani 1 1 d DG U . . .
C15_3 C 0.4583(5) 1.1168(7) 0.7163(3) 0.199(12) Uani 1 1 d DG U . . .
C16_3 C 0.4308(7) 1.1093(7) 0.6942(2) 0.198(12) Uani 1 1 d DG U . . .
H16_3 H 0.445134 1.118573 0.678012 0.238 Uiso 1 1 calc R U . . .
O1_4 O 0.0739(5) 0.8827(5) 0.6154(3) 0.108(5) Uani 1 1 d D U . . .
O2_4 O 0.1816(5) 1.0180(5) 0.6636(3) 0.121(5) Uani 1 1 d D U . . .
H2A_4 H 0.203387 1.045090 0.660881 0.181 Uiso 1 1 d R U . . .
N3_4 N 0.0745(6) 0.8809(6) 0.6641(3) 0.136(7) Uani 1 1 d D U . . .
H3_4 H 0.066317 0.864995 0.649809 0.163 Uiso 1 1 calc R U . . .
C4_4 C 0.1014(4) 0.9300(3) 0.6170(3) 0.123(8) Uani 1 1 d DG U . . .
C5_4 C 0.1187(5) 0.9543(5) 0.5937(2) 0.104(7) Uani 1 1 d DG U . . .
C6_4 C 0.1561(4) 1.0009(4) 0.5938(2) 0.081(5) Uani 1 1 d G U . . .
H6_4 H 0.167651 1.017134 0.578228 0.097 Uiso 1 1 calc R U . . .
C7_4 C 0.1762(4) 1.0232(3) 0.6173(3) 0.077(5) Uani 1 1 d DG U . . .
C8_4 C 0.1589(4) 0.9989(4) 0.6406(2) 0.104(6) Uani 1 1 d DG U . . .
C9_4 C 0.1215(4) 0.9524(4) 0.6404(2) 0.121(7) Uani 1 1 d DG U . . .
C10_4 C 0.1090(6) 0.9250(6) 0.6636(3) 0.119(7) Uani 1 1 d D U . . .
H10_4 H 0.125767 0.938782 0.678835 0.142 Uiso 1 1 calc R U . . .
C11_4 C 0.0500(7) 0.8583(8) 0.6873(4) 0.234(14) Uani 1 1 d DG U . . .
C12_4 C 0.0113(8) 0.8124(8) 0.6870(4) 0.31(2) Uani 1 1 d DG U . . .
H12_4 H -0.000877 0.797041 0.671271 0.377 Uiso 1 1 calc R U . . .
C13_4 C -0.0093(8) 0.7896(7) 0.7103(6) 0.37(2) Uani 1 1 d G U . . .
C14_4 C 0.0089(11) 0.8126(12) 0.7338(4) 0.50(3) Uani 1 1 d G U . . .
C15_4 C 0.0476(11) 0.8584(12) 0.7341(4) 0.51(3) Uani 1 1 d G U . . .
C16_4 C 0.0681(8) 0.8813(7) 0.7109(5) 0.39(2) Uani 1 1 d DG U . . .
H16_4 H 0.094002 0.912022 0.711049 0.463 Uiso 1 1 calc R U . . .
O1_5 O 0.5487(4) 1.1463(6) 0.8787(3) 0.117(5) Uani 1 1 d D U . . .
O2_5 O 0.6791(6) 1.1568(6) 0.8326(3) 0.134(6) Uani 1 1 d D U . . .
H2A_5 H 0.703105 1.155325 0.835577 0.201 Uiso 1 1 d R U . . .
N3_5 N 0.5456(6) 1.1268(7) 0.8294(3) 0.145(7) Uani 1 1 d D U . . .
H3_5 H 0.530695 1.124076 0.843648 0.174 Uiso 1 1 calc R U . . .
C4_5 C 0.5933(3) 1.1541(4) 0.8789(2) 0.076(4) Uani 1 1 d DG U . . .
C5_5 C 0.6202(4) 1.1715(4) 0.90141(19) 0.063(4) Uani 1 1 d DG U . . .
C6_5 C 0.6680(4) 1.1846(4) 0.9012(2) 0.068(4) Uani 1 1 d G U . . .
H6_5 H 0.686019 1.196271 0.916292 0.082 Uiso 1 1 calc R U . . .
C7_5 C 0.6888(3) 1.1803(4) 0.8786(3) 0.085(5) Uani 1 1 d DG U . . .
C8_5 C 0.6618(4) 1.1629(5) 0.8560(2) 0.108(6) Uani 1 1 d DG U . . .
C9_5 C 0.6141(4) 1.1498(4) 0.85622(19) 0.102(6) Uani 1 1 d DG U . . .
C10_5 C 0.5897(6) 1.1383(7) 0.8316(3) 0.121(7) Uani 1 1 d D U . . .
H10_5 H 0.606345 1.139157 0.816685 0.145 Uiso 1 1 calc R U . . .
C11_5 C 0.5190(5) 1.1182(5) 0.8061(2) 0.117(6) Uani 1 1 d DG U . . .
C12_5 C 0.4706(5) 1.1015(5) 0.8087(2) 0.137(8) Uani 1 1 d DG U . . .
H12_5 H 0.456520 1.093851 0.825037 0.165 Uiso 1 1 calc R U . . .
C13_5 C 0.4433(4) 1.0963(5) 0.7868(3) 0.134(8) Uani 1 1 d DG U . . .
C14_5 C 0.4644(5) 1.1077(5) 0.7624(2) 0.111(6) Uani 1 1 d DG U . . .
C15_5 C 0.5127(5) 1.1244(6) 0.7598(2) 0.152(9) Uani 1 1 d DG U . . .
C16_5 C 0.5400(4) 1.1296(6) 0.7817(3) 0.157(9) Uani 1 1 d DG U . . .
H16_5 H 0.572402 1.140760 0.779979 0.188 Uiso 1 1 calc R U . . .
O1_6 O 0.7459(5) 1.1383(5) 0.8372(3) 0.100(5) Uani 1 1 d D U . . .
O2_6 O 0.7539(5) 1.0276(4) 0.8934(3) 0.109(5) Uani 1 1 d D U . . .
H2A_6 H 0.736130 1.012828 0.905504 0.164 Uiso 1 1 d R U . . .
N3_6 N 0.7609(6) 1.0726(6) 0.8205(3) 0.119(6) Uani 1 1 d D U . . .
H3_6 H 0.764365 1.100302 0.818062 0.143 Uiso 1 1 calc R U . . .
C4_6 C 0.7473(5) 1.1243(4) 0.86187(19) 0.091(6) Uani 1 1 d DG U . . .
C5_6 C 0.7457(4) 1.1499(3) 0.8831(2) 0.073(5) Uani 1 1 d DG U . . .
C6_6 C 0.7485(4) 1.1356(4) 0.9082(2) 0.071(5) Uani 1 1 d G U . . .
H6_6 H 0.747464 1.152678 0.922418 0.085 Uiso 1 1 calc R U . . .
C7_6 C 0.7530(4) 1.0956(4) 0.91203(18) 0.073(5) Uani 1 1 d DG U . . .
C8_6 C 0.7546(4) 1.0700(3) 0.8908(2) 0.067(4) Uani 1 1 d DG U . . .
C9_6 C 0.7517(4) 1.0844(4) 0.86571(19) 0.083(5) Uani 1 1 d DG U . . .
C10_6 C 0.7547(7) 1.0580(6) 0.8444(3) 0.113(7) Uani 1 1 d D U . . .
H10_6 H 0.751912 1.028691 0.847789 0.136 Uiso 1 1 calc R U . . .
C11_6 C 0.7629(6) 1.0489(6) 0.7981(3) 0.140(8) Uani 1 1 d DG U . . .
C12_6 C 0.7861(6) 1.0745(5) 0.7760(4) 0.162(10) Uani 1 1 d DG U . . .
H12_6 H 0.800182 1.107384 0.775894 0.194 Uiso 1 1 calc R U . . .
C13_6 C 0.7883(7) 1.0509(7) 0.7540(3) 0.188(11) Uani 1 1 d G U . . .
C14_6 C 0.7673(7) 1.0017(7) 0.7541(3) 0.193(12) Uani 1 1 d G U . . .
C15_6 C 0.7440(6) 0.9761(5) 0.7762(4) 0.158(9) Uani 1 1 d G U . . .
C16_6 C 0.7418(6) 0.9997(6) 0.7983(3) 0.152(9) Uani 1 1 d DG U . . .
H16_6 H 0.726268 0.982602 0.813088 0.183 Uiso 1 1 calc R U . . .
O1_7 O 0.7076(5) 0.9827(4) 0.9329(3) 0.091(4) Uani 1 1 d D U . . .
O2_7 O 0.5771(4) 0.9645(4) 0.9826(3) 0.091(4) Uani 1 1 d D U . . .
H2A_7 H 0.563523 0.979558 0.985569 0.137 Uiso 1 1 d R U . . .
N3_7 N 0.6360(5) 0.9007(4) 0.9466(3) 0.099(5) Uani 1 1 d D U . . .
H3_7 H 0.660562 0.917322 0.937079 0.118 Uiso 1 1 calc R U . . .
C4_7 C 0.6851(3) 1.0019(3) 0.94614(19) 0.065(4) Uani 1 1 d DG U . . .
C5_7 C 0.7081(3) 1.0510(3) 0.9485(2) 0.066(4) Uani 1 1 d DG U . . .
C6_7 C 0.6875(3) 1.0721(2) 0.9630(2) 0.066(4) Uani 1 1 d G U . . .
H6_7 H 0.702859 1.104950 0.964636 0.079 Uiso 1 1 calc R U . . .
C7_7 C 0.6440(4) 1.0440(3) 0.9752(2) 0.066(4) Uani 1 1 d DG U . . .
C8_7 C 0.6211(3) 0.9949(3) 0.9728(2) 0.066(4) Uani 1 1 d DG U . . .
C9_7 C 0.6416(3) 0.9738(2) 0.9583(2) 0.059(4) Uani 1 1 d DG U . . .
C10_7 C 0.6184(5) 0.9235(4) 0.9588(3) 0.063(4) Uani 1 1 d D U . . .
H10_7 H 0.590167 0.906461 0.967921 0.075 Uiso 1 1 calc R U . . .
C11_7 C 0.6186(5) 0.8511(3) 0.9477(3) 0.096(6) Uani 1 1 d DG U . . .
C12_7 C 0.6378(5) 0.8323(5) 0.9305(3) 0.125(8) Uani 1 1 d DG U . . .
H12_7 H 0.658345 0.851316 0.917401 0.150 Uiso 1 1 calc R U . . .
C13_7 C 0.6264(6) 0.7852(5) 0.9327(3) 0.154(10) Uani 1 1 d G U . . .
C14_7 C 0.5958(6) 0.7568(4) 0.9522(4) 0.122(8) Uani 1 1 d G U . . .
C15_7 C 0.5765(5) 0.7756(4) 0.9695(3) 0.093(6) Uani 1 1 d G U . . .
C16_7 C 0.5879(5) 0.8227(5) 0.9672(3) 0.096(6) Uani 1 1 d DG U . . .
H16_7 H 0.574997 0.835246 0.978725 0.115 Uiso 1 1 calc R U . . .
O1_8 O 0.5187(4) 1.0000(4) 0.9838(3) 0.080(4) Uani 1 1 d D U . . .
O2_8 O 0.4972(4) 1.0960(4) 0.9235(3) 0.093(4) Uani 1 1 d D U . . .
H2A_8 H 0.513110 1.112181 0.911212 0.139 Uiso 1 1 d R U . . .
N3_8 N 0.4397(4) 0.9718(5) 0.9585(4) 0.115(6) Uani 1 1 d D U . . .
H3_8 H 0.456354 0.962633 0.967130 0.138 Uiso 1 1 calc R U . . .
C4_8 C 0.5367(3) 1.0401(3) 0.9704(2) 0.064(4) Uani 1 1 d DG U . . .
C5_8 C 0.5847(3) 1.0732(4) 0.9728(2) 0.054(4) Uani 1 1 d DG U . . .
C6_8 C 0.6041(2) 1.1157(3) 0.9591(2) 0.078(5) Uani 1 1 d G U . . .
H6_8 H 0.636204 1.137864 0.960687 0.094 Uiso 1 1 calc R U . . .
C7_8 C 0.5754(3) 1.1251(3) 0.9430(2) 0.048(3) Uani 1 1 d DG U . . .
C8_8 C 0.5274(3) 1.0920(4) 0.9406(2) 0.080(5) Uani 1 1 d DG U . . .
C9_8 C 0.5080(3) 1.0495(3) 0.9543(2) 0.081(5) Uani 1 1 d DG U . . .
C10_8 C 0.4595(5) 1.0156(5) 0.9502(4) 0.128(8) Uani 1 1 d D U . . .
H10_8 H 0.440795 1.024951 0.941152 0.154 Uiso 1 1 calc R U . . .
C11_8 C 0.3910(4) 0.9391(5) 0.9536(3) 0.125(8) Uani 1 1 d DG U . . .
C12_8 C 0.3758(5) 0.8908(6) 0.9538(4) 0.172(10) Uani 1 1 d DG U . . .
H12_8 H 0.397633 0.880562 0.955928 0.207 Uiso 1 1 calc R U . . .
C13_8 C 0.3278(6) 0.8578(4) 0.9508(4) 0.184(11) Uani 1 1 d G U . . .
C14_8 C 0.2951(4) 0.8730(6) 0.9476(4) 0.126(8) Uani 1 1 d G U . . .
C15_8 C 0.3104(5) 0.9213(7) 0.9474(4) 0.231(13) Uani 1 1 d G U . . .
C16_8 C 0.3583(6) 0.9543(4) 0.9504(4) 0.193(11) Uani 1 1 d DG U . . .
H16_8 H 0.368483 0.986620 0.950252 0.232 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
C5_4 C49 C7_2 115.3(14) . . ?
C5_4 C49 C50 116.1(15) . . ?
C7_2 C49 C50 110.1(13) . . ?
C51 C50 C49 123.3(14) . . ?
C50 C51 C53 115.3(18) . . ?
C50 C51 C52 101.0(14) . . ?
C53 C51 C52 124.7(18) . . ?
C5_3 C54 C7_4 115.9(14) . . ?
C5_3 C54 C55 113.4(16) . . ?
C7_4 C54 C55 108.7(14) . . ?
C57 C55 C54 108.4(18) . . ?
C56 C57 C55 100.6(19) . . ?
C56 C57 C58 116(2) . . ?
C55 C57 C58 110(2) . . ?
C7_3 C59 C5_1 121.5(13) . . ?
C7_3 C59 C60 103.7(13) . . ?
C5_1 C59 C60 108.9(13) . . ?
C62 C60 C59 117.2(15) . . ?
C61 C62 C63 105(2) . . ?
C61 C62 C60 112.1(17) . . ?
C63 C62 C60 109.3(19) . . ?
C7_1 C64 C5_2 116.6(12) . . ?
C7_1 C64 C65 113.4(11) . . ?
C5_2 C64 C65 112.5(11) . . ?
C67 C65 C64 113.7(14) . . ?
C66 C67 C65 115.4(16) . . ?
C66 C67 C68 122.6(18) . . ?
C65 C67 C68 102.9(14) . . ?
C70 C69 C5_8 112.8(14) . . ?
C70 C69 C7_7 110.4(13) . . ?
C5_8 C69 C7_7 104.8(12) . . ?
C69 C70 C72 116.1(15) . . ?
C73 C72 C71 95.6(16) . . ?
C73 C72 C70 111.6(17) . . ?
C71 C72 C70 119.3(18) . . ?
C75 C74 C7_6 118.5(14) . . ?
C75 C74 C5_7 118.4(14) . . ?
C7_6 C74 C5_7 102.7(12) . . ?
C74 C75 C77 109.4(16) . . ?
C76 C77 C78 103.0(19) . . ?
C76 C77 C75 111(2) . . ?
C78 C77 C75 120.2(19) . . ?
C80 C79 C7_5 117.0(15) . . ?
C80 C79 C5_6 108.8(15) . . ?
C7_5 C79 C5_6 106.2(13) . . ?
C79 C80 C82 121.8(16) . . ?
C80 C82 C81 108(2) . . ?
C80 C82 C83 120.0(19) . . ?
C81 C82 C83 101(2) . . ?
C85 C84 C7_8 114.8(15) . . ?
C85 C84 C5_5 110.7(15) . . ?
C7_8 C84 C5_5 110.8(12) . . ?
C84 C85 C87 105.5(17) . . ?
C86 C87 C85 109.6(17) . . ?
C86 C87 C88 98.4(18) . . ?
C85 C87 C88 131(2) . . ?
C10_1 N3_1 C11_1 126.7(12) . . ?
O1_1 C4_1 C5_1 119.9(8) . . ?
O1_1 C4_1 C9_1 119.8(8) . . ?
C5_1 C4_1 C9_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C59 114.3(8) . . ?
C6_1 C5_1 C59 124.7(8) . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C8_1 C7_1 C6_1 120.0 . . ?
C8_1 C7_1 C64 121.8(8) . . ?
C6_1 C7_1 C64 118.1(8) . . ?
O2_1 C8_1 C7_1 123.1(8) . . ?
O2_1 C8_1 C9_1 116.9(8) . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C8_1 C9_1 C4_1 120.0 . . ?
C8_1 C9_1 C10_1 119.2(9) . . ?
C4_1 C9_1 C10_1 120.7(9) . . ?
N3_1 C10_1 C9_1 124.9(13) . . ?
C12_1 C11_1 C16_1 120.0 . . ?
C12_1 C11_1 N3_1 118.9(10) . . ?
C16_1 C11_1 N3_1 121.0(10) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C13_1 C14_1 C14_2 122(3) . 3_565 ?
C15_1 C14_1 C14_2 111(4) . 3_565 ?
C14_1 C15_1 C16_1 120.0 . . ?
C15_1 C16_1 C11_1 120.0 . . ?
C10_2 N3_2 C11_2 132.5(15) . . ?
O1_2 C4_2 C5_2 120.4(9) . . ?
O1_2 C4_2 C9_2 119.6(9) . . ?
C5_2 C4_2 C9_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C64 119.8(8) . . ?
C4_2 C5_2 C64 119.6(8) . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C8_2 C7_2 C6_2 120.0 . . ?
C8_2 C7_2 C49 120.7(10) . . ?
C6_2 C7_2 C49 119.2(10) . . ?
O2_2 C8_2 C9_2 119.4(9) . . ?
O2_2 C8_2 C7_2 120.6(9) . . ?
C9_2 C8_2 C7_2 120.0 . . ?
C8_2 C9_2 C4_2 120.0 . . ?
C8_2 C9_2 C10_2 120.4(9) . . ?
C4_2 C9_2 C10_2 119.5(9) . . ?
N3_2 C10_2 C9_2 125.9(14) . . ?
C12_2 C11_2 C16_2 120.0 . . ?
C12_2 C11_2 N3_2 120.5(12) . . ?
C16_2 C11_2 N3_2 118.8(12) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0 . . ?
C15_2 C14_2 C14_1 128.0(18) . 2_665 ?
C13_2 C14_2 C14_1 107(2) . 2_665 ?
C14_2 C15_2 C16_2 120.0 . . ?
C15_2 C16_2 C11_2 120.0 . . ?
C10_3 N3_3 C11_3 127.5(15) . . ?
O1_3 C4_3 C5_3 119.1(10) . . ?
O1_3 C4_3 C9_3 120.9(10) . . ?
C5_3 C4_3 C9_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 C54 119.7(12) . . ?
C4_3 C5_3 C54 120.2(12) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C6_3 C7_3 C8_3 120.0 . . ?
C6_3 C7_3 C59 119.8(10) . . ?
C8_3 C7_3 C59 120.1(10) . . ?
O2_3 C8_3 C9_3 118.8(9) . . ?
O2_3 C8_3 C7_3 121.2(9) . . ?
C9_3 C8_3 C7_3 120.0 . . ?
C8_3 C9_3 C4_3 120.0 . . ?
C8_3 C9_3 C10_3 118.5(10) . . ?
C4_3 C9_3 C10_3 121.5(10) . . ?
N3_3 C10_3 C9_3 125.6(15) . . ?
C12_3 C11_3 C16_3 120.0 . . ?
C12_3 C11_3 N3_3 118.8(14) . . ?
C16_3 C11_3 N3_3 121.0(14) . . ?
C11_3 C12_3 C13_3 120.0 . . ?
C14_3 C13_3 C12_3 120.0 . . ?
C13_3 C14_3 C15_3 120.0 . . ?
C13_3 C14_3 C14_5 120.2(11) . . ?
C15_3 C14_3 C14_5 119.7(11) . . ?
C16_3 C15_3 C14_3 120.0 . . ?
C15_3 C16_3 C11_3 120.0 . . ?
C10_4 N3_4 C11_4 122.3(16) . . ?
O1_4 C4_4 C5_4 116.6(11) . . ?
O1_4 C4_4 C9_4 121.4(11) . . ?
C5_4 C4_4 C9_4 120.0 . . ?
C49 C5_4 C6_4 122.3(12) . . ?
C49 C5_4 C4_4 117.6(12) . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C7_4 C6_4 C5_4 120.0 . . ?
C8_4 C7_4 C6_4 120.0 . . ?
C8_4 C7_4 C54 122.8(12) . . ?
C6_4 C7_4 C54 117.1(12) . . ?
O2_4 C8_4 C9_4 118.5(11) . . ?
O2_4 C8_4 C7_4 121.0(11) . . ?
C9_4 C8_4 C7_4 120.0 . . ?
C8_4 C9_4 C4_4 120.0 . . ?
C8_4 C9_4 C10_4 119.9(10) . . ?
C4_4 C9_4 C10_4 119.3(10) . . ?
N3_4 C10_4 C9_4 121.4(15) . . ?
C12_4 C11_4 C16_4 120.0 . . ?
C12_4 C11_4 N3_4 121.3(18) . . ?
C16_4 C11_4 N3_4 118.5(18) . . ?
C13_4 C12_4 C11_4 120.0 . . ?
C12_4 C13_4 C14_4 120.0 . . ?
C15_4 C14_4 C13_4 120.0 . . ?
C15_4 C14_4 C14_6 128(9) . 2_665 ?
C13_4 C14_4 C14_6 102(8) . 2_665 ?
C16_4 C15_4 C14_4 120.0 . . ?
C15_4 C16_4 C11_4 120.0 . . ?
C10_5 N3_5 C11_5 127.6(15) . . ?
O1_5 C4_5 C5_5 118.9(10) . . ?
O1_5 C4_5 C9_5 120.7(10) . . ?
C5_5 C4_5 C9_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C6_5 C5_5 C84 117.4(10) . . ?
C4_5 C5_5 C84 122.4(10) . . ?
C5_5 C6_5 C7_5 120.0 . . ?
C8_5 C7_5 C6_5 120.0 . . ?
C8_5 C7_5 C79 118.0(11) . . ?
C6_5 C7_5 C79 121.9(11) . . ?
O2_5 C8_5 C7_5 124.4(11) . . ?
O2_5 C8_5 C9_5 115.6(11) . . ?
C7_5 C8_5 C9_5 120.0 . . ?
C8_5 C9_5 C4_5 120.0 . . ?
C8_5 C9_5 C10_5 117.3(10) . . ?
C4_5 C9_5 C10_5 122.1(10) . . ?
N3_5 C10_5 C9_5 122.6(14) . . ?
C12_5 C11_5 C16_5 120.0 . . ?
C12_5 C11_5 N3_5 117.2(12) . . ?
C16_5 C11_5 N3_5 122.5(12) . . ?
C13_5 C12_5 C11_5 120.0 . . ?
C12_5 C13_5 C14_5 120.0 . . ?
C15_5 C14_5 C13_5 120.0 . . ?
C15_5 C14_5 C14_3 120.4(10) . . ?
C13_5 C14_5 C14_3 119.6(10) . . ?
C16_5 C15_5 C14_5 120.0 . . ?
C15_5 C16_5 C11_5 120.0 . . ?
C10_6 N3_6 C11_6 128.2(15) . . ?
O1_6 C4_6 C5_6 121.1(9) . . ?
O1_6 C4_6 C9_6 118.9(9) . . ?
C5_6 C4_6 C9_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 C79 123.0(10) . . ?
C4_6 C5_6 C79 117.0(10) . . ?
C5_6 C6_6 C7_6 120.0 . . ?
C6_6 C7_6 C8_6 120.0 . . ?
C6_6 C7_6 C74 117.7(9) . . ?
C8_6 C7_6 C74 122.2(9) . . ?
O2_6 C8_6 C9_6 117.2(10) . . ?
O2_6 C8_6 C7_6 122.4(10) . . ?
C9_6 C8_6 C7_6 120.0 . . ?
C8_6 C9_6 C4_6 120.0 . . ?
C8_6 C9_6 C10_6 118.5(9) . . ?
C4_6 C9_6 C10_6 121.5(9) . . ?
N3_6 C10_6 C9_6 123.8(15) . . ?
C12_6 C11_6 C16_6 120.0 . . ?
C12_6 C11_6 N3_6 120.2(14) . . ?
C16_6 C11_6 N3_6 119.7(14) . . ?
C13_6 C12_6 C11_6 120.0 . . ?
C12_6 C13_6 C14_6 120.0 . . ?
C13_6 C14_6 C15_6 120.0 . . ?
C13_6 C14_6 C14_4 103(3) . 3_565 ?
C15_6 C14_6 C14_4 126(9) . 3_565 ?
C16_6 C15_6 C14_6 120.0 . . ?
C15_6 C16_6 C11_6 120.0 . . ?
C10_7 N3_7 C11_7 126.2(13) . . ?
O1_7 C4_7 C5_7 118.0(8) . . ?
O1_7 C4_7 C9_7 121.9(8) . . ?
C5_7 C4_7 C9_7 120.0 . . ?
C4_7 C5_7 C6_7 120.0 . . ?
C4_7 C5_7 C74 122.9(9) . . ?
C6_7 C5_7 C74 116.3(9) . . ?
C7_7 C6_7 C5_7 120.0 . . ?
C8_7 C7_7 C6_7 120.0 . . ?
C8_7 C7_7 C69 115.8(8) . . ?
C6_7 C7_7 C69 124.2(8) . . ?
O2_7 C8_7 C9_7 115.5(8) . . ?
O2_7 C8_7 C7_7 124.4(8) . . ?
C9_7 C8_7 C7_7 120.0 . . ?
C8_7 C9_7 C4_7 120.0 . . ?
C8_7 C9_7 C10_7 116.8(8) . . ?
C4_7 C9_7 C10_7 122.9(8) . . ?
N3_7 C10_7 C9_7 121.2(12) . . ?
C12_7 C11_7 C16_7 120.0 . . ?
C12_7 C11_7 N3_7 117.6(11) . . ?
C16_7 C11_7 N3_7 121.9(11) . . ?
C13_7 C12_7 C11_7 120.0 . . ?
C14_7 C13_7 C12_7 120.0 . . ?
C13_7 C14_7 C15_7 120.0 . . ?
C13_7 C14_7 C14_8 112(5) . 3_565 ?
C15_7 C14_7 C14_8 126(5) . 3_565 ?
C16_7 C15_7 C14_7 120.0 . . ?
C15_7 C16_7 C11_7 120.0 . . ?
C10_8 N3_8 C11_8 121.0(13) . . ?
O1_8 C4_8 C5_8 119.3(8) . . ?
O1_8 C4_8 C9_8 120.7(8) . . ?
C5_8 C4_8 C9_8 120.0 . . ?
C4_8 C5_8 C6_8 120.0 . . ?
C4_8 C5_8 C69 120.2(9) . . ?
C6_8 C5_8 C69 119.5(9) . . ?
C5_8 C6_8 C7_8 120.0 . . ?
C8_8 C7_8 C6_8 120.0 . . ?
C8_8 C7_8 C84 121.0(9) . . ?
C6_8 C7_8 C84 119.0(9) . . ?
O2_8 C8_8 C9_8 115.4(8) . . ?
O2_8 C8_8 C7_8 124.3(8) . . ?
C9_8 C8_8 C7_8 120.0 . . ?
C8_8 C9_8 C4_8 120.0 . . ?
C8_8 C9_8 C10_8 118.2(9) . . ?
C4_8 C9_8 C10_8 121.7(9) . . ?
N3_8 C10_8 C9_8 123.4(14) . . ?
C12_8 C11_8 C16_8 120.0 . . ?
C12_8 C11_8 N3_8 118.6(12) . . ?
C16_8 C11_8 N3_8 121.2(12) . . ?
C11_8 C12_8 C13_8 120.0 . . ?
C14_8 C13_8 C12_8 120.0 . . ?
C13_8 C14_8 C15_8 120.0 . . ?
C13_8 C14_8 C14_7 119.7(19) . 2_665 ?
C15_8 C14_8 C14_7 117.9(16) . 2_665 ?
C16_8 C15_8 C14_8 120.0 . . ?
C15_8 C16_8 C11_8 120.0 . . ?
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
C49 C5_4 1.387(17) . ?
C49 C7_2 1.51(2) . ?
C49 C50 1.645(17) . ?
C50 C51 1.556(17) . ?
C51 C53 1.558(18) . ?
C51 C52 1.573(17) . ?
C54 C5_3 1.45(2) . ?
C54 C7_4 1.57(2) . ?
C54 C55 1.636(19) . ?
C55 C57 1.560(18) . ?
C56 C57 1.556(19) . ?
C57 C58 1.556(19) . ?
C59 C7_3 1.493(19) . ?
C59 C5_1 1.530(18) . ?
C59 C60 1.635(17) . ?
C60 C62 1.558(16) . ?
C61 C62 1.529(17) . ?
C62 C63 1.547(19) . ?
C64 C7_1 1.451(15) . ?
C64 C5_2 1.561(14) . ?
C64 C65 1.629(16) . ?
C65 C67 1.547(16) . ?
C66 C67 1.536(16) . ?
C67 C68 1.567(16) . ?
C69 C70 1.495(17) . ?
C69 C5_8 1.525(19) . ?
C69 C7_7 1.683(18) . ?
C70 C72 1.492(16) . ?
C71 C72 1.483(17) . ?
C72 C73 1.470(17) . ?
C74 C75 1.474(17) . ?
C74 C7_6 1.513(19) . ?
C74 C5_7 1.527(18) . ?
C75 C77 1.490(17) . ?
C76 C77 1.463(19) . ?
C77 C78 1.472(17) . ?
C79 C80 1.468(17) . ?
C79 C7_5 1.51(2) . ?
C79 C5_6 1.623(19) . ?
C80 C82 1.525(17) . ?
C81 C82 1.530(18) . ?
C82 C83 1.536(17) . ?
C84 C85 1.461(18) . ?
C84 C7_8 1.527(18) . ?
C84 C5_5 1.633(19) . ?
C85 C87 1.526(17) . ?
C86 C87 1.519(17) . ?
C87 C88 1.532(18) . ?
O1_1 C4_1 1.354(11) . ?
O2_1 C8_1 1.382(10) . ?
N3_1 C10_1 1.308(11) . ?
N3_1 C11_1 1.422(8) . ?
C4_1 C5_1 1.3900 . ?
C4_1 C9_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 C10_1 1.423(12) . ?
C11_1 C12_1 1.3900 . ?
C11_1 C16_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C14_2 1.62(12) 3_565 ?
C15_1 C16_1 1.3900 . ?
O1_2 C4_2 1.325(12) . ?
O2_2 C8_2 1.370(11) . ?
N3_2 C10_2 1.297(11) . ?
N3_2 C11_2 1.415(8) . ?
C4_2 C5_2 1.3900 . ?
C4_2 C9_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C9_2 C10_2 1.406(12) . ?
C11_2 C12_2 1.3900 . ?
C11_2 C16_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C15_2 C16_2 1.3900 . ?
O1_3 C4_3 1.350(13) . ?
O2_3 C8_3 1.372(10) . ?
N3_3 C10_3 1.303(12) . ?
N3_3 C11_3 1.414(8) . ?
C4_3 C5_3 1.3900 . ?
C4_3 C9_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C6_3 C7_3 1.3900 . ?
C7_3 C8_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C9_3 C10_3 1.436(12) . ?
C11_3 C12_3 1.3900 . ?
C11_3 C16_3 1.3900 . ?
C12_3 C13_3 1.3900 . ?
C13_3 C14_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 C14_5 1.394(10) . ?
C15_3 C16_3 1.3900 . ?
O1_4 C4_4 1.342(13) . ?
O2_4 C8_4 1.372(12) . ?
N3_4 C10_4 1.307(12) . ?
N3_4 C11_4 1.420(9) . ?
C4_4 C5_4 1.3900 . ?
C4_4 C9_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
C6_4 C7_4 1.3900 . ?
C7_4 C8_4 1.3900 . ?
C8_4 C9_4 1.3900 . ?
C9_4 C10_4 1.420(13) . ?
C11_4 C12_4 1.3900 . ?
C11_4 C16_4 1.3900 . ?
C12_4 C13_4 1.3900 . ?
C13_4 C14_4 1.3900 . ?
C14_4 C15_4 1.3900 . ?
C14_4 C14_6 1.74(18) 2_665 ?
C15_4 C16_4 1.3900 . ?
O1_5 C4_5 1.340(12) . ?
O2_5 C8_5 1.387(12) . ?
N3_5 C10_5 1.293(11) . ?
N3_5 C11_5 1.419(8) . ?
C4_5 C5_5 1.3900 . ?
C4_5 C9_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C6_5 C7_5 1.3900 . ?
C7_5 C8_5 1.3900 . ?
C8_5 C9_5 1.3900 . ?
C9_5 C10_5 1.441(13) . ?
C11_5 C12_5 1.3900 . ?
C11_5 C16_5 1.3900 . ?
C12_5 C13_5 1.3900 . ?
C13_5 C14_5 1.3900 . ?
C14_5 C15_5 1.3900 . ?
C15_5 C16_5 1.3900 . ?
O1_6 C4_6 1.358(13) . ?
O2_6 C8_6 1.375(11) . ?
N3_6 C10_6 1.294(11) . ?
N3_6 C11_6 1.404(8) . ?
C4_6 C5_6 1.3900 . ?
C4_6 C9_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C6_6 C7_6 1.3900 . ?
C7_6 C8_6 1.3900 . ?
C8_6 C9_6 1.3900 . ?
C9_6 C10_6 1.424(12) . ?
C11_6 C12_6 1.3900 . ?
C11_6 C16_6 1.3900 . ?
C12_6 C13_6 1.3900 . ?
C13_6 C14_6 1.3900 . ?
C14_6 C15_6 1.3900 . ?
C15_6 C16_6 1.3900 . ?
O1_7 C4_7 1.358(12) . ?
O2_7 C8_7 1.365(11) . ?
N3_7 C10_7 1.297(11) . ?
N3_7 C11_7 1.420(8) . ?
C4_7 C5_7 1.3900 . ?
C4_7 C9_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
C6_7 C7_7 1.3900 . ?
C7_7 C8_7 1.3900 . ?
C8_7 C9_7 1.3900 . ?
C9_7 C10_7 1.420(11) . ?
C11_7 C12_7 1.3900 . ?
C11_7 C16_7 1.3900 . ?
C12_7 C13_7 1.3900 . ?
C13_7 C14_7 1.3900 . ?
C14_7 C15_7 1.3900 . ?
C14_7 C14_8 1.51(11) 3_565 ?
C15_7 C16_7 1.3900 . ?
O1_8 C4_8 1.324(11) . ?
O2_8 C8_8 1.370(10) . ?
N3_8 C10_8 1.307(11) . ?
N3_8 C11_8 1.421(8) . ?
C4_8 C5_8 1.3900 . ?
C4_8 C9_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
C6_8 C7_8 1.3900 . ?
C7_8 C8_8 1.3900 . ?
C8_8 C9_8 1.3900 . ?
C9_8 C10_8 1.418(12) . ?
C11_8 C12_8 1.3900 . ?
C11_8 C16_8 1.3900 . ?
C12_8 C13_8 1.3900 . ?
C13_8 C14_8 1.3900 . ?
C14_8 C15_8 1.3900 . ?
C15_8 C16_8 1.3900 . ?
