#------------------------------------------------------------------------------
#$Date: 2023-07-30 01:51:25 +0300 (Sun, 30 Jul 2023) $
#$Revision: 285391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713591.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_7713591
loop_
_publ_author_name
'Kang, Ming'
'Gao, Bohong'
'Zhang, Shimin'
'Hao, Pengfei'
'Li, Gao-Peng'
'Shen, Junju'
'Fu, Yunlong'
_publ_section_title
;
 The effect of conjugation degree of aromatic carboxylic acids on
 electronic and photo-responsive behaviors of naphthalenediimide-based
 coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01662E
_journal_year                    2023
_chemical_formula_moiety         'C65 H46 Cd2 N8 O17, C3 H7 N O'
_chemical_formula_sum            'C68 H53 Cd2 N9 O18'
_chemical_formula_weight         1508.99
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.305(2)
_cell_length_b                   12.4534(8)
_cell_length_c                   27.1003(17)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     12258.4(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.346
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             6112
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15319
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+18.0407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11454
_reflns_number_total             15319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01662e2.cif
_cod_data_source_block           aa_CCDC1
_cod_database_code               7713591
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 H5A-H5B
 1.34 with sigma of 0.04
 H12A-H12B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 Cd2-H5A \\sim Cd2-H5B
 with sigma of 0.02
 Cd3-H12A \\sim Cd3-H12B
 with sigma of 0.02
 Cd2-H6A \\sim Cd2-H6B
 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H12A(0.5) H12B(0.5)
4.a Riding coordinates:
 O6(H6A,H6B), O5(H5A,H5B), O12(H12A,H12B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C20(H20A,H20B), C58(H58A,H58B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C45(H45), C12(H12), C46(H46), C49(H49), C13(H13), C42(H42), C50(H50),
 C43(H43), C7(H7), C48(H48), C37(H37), C40(H40), C15(H15), C28(H28), C5(H5),
 C10(H10), C9(H9), C38(H38), C4(H4), C51(H51), C27(H27), C39(H39), C18(H18),
 C33(H33), C32(H32), C56(H56), C17(H17), C53(H53), C26(H26), C54(H54), C62(H62),
  C65(H65), C55(H55), C66(H66)
4.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd3 Cd 0.000000 -0.17337(2) -0.250000 0.03283(6) Uani 1 2 d DS T P . .
Cd1 Cd 0.25473(2) 0.26256(2) 0.24540(2) 0.03200(5) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 -0.16393(2) 0.750000 0.06193(10) Uani 1 2 d DS T P . .
O10 O 0.03683(5) -0.19348(15) -0.16813(6) 0.0467(4) Uani 1 1 d . . . . .
O8 O 0.22377(5) 0.26979(14) 0.15703(6) 0.0438(4) Uani 1 1 d . . . . .
O9 O 0.22283(5) 0.11551(14) 0.19605(6) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.29897(5) 0.27155(15) 0.32227(7) 0.0498(5) Uani 1 1 d . . . . .
O11 O 0.02891(5) -0.02757(15) -0.19562(6) 0.0477(4) Uani 1 1 d . . . . .
O18 O 0.15249(6) -0.30854(16) -0.07847(8) 0.0555(5) Uani 1 1 d . . . . .
O7 O 0.26934(6) 0.44320(13) 0.23893(7) 0.0497(5) Uani 1 1 d . . . . .
H7A H 0.268128 0.475407 0.266117 0.075 Uiso 1 1 d R U . . .
H7B H 0.252780 0.472856 0.216177 0.075 Uiso 1 1 d R U . . .
O3 O 0.46564(7) -0.19301(18) 0.66545(8) 0.0697(7) Uani 1 1 d . . . . .
O15 O 0.28389(6) -0.10589(18) 0.12898(7) 0.0611(6) Uani 1 1 d . . . . .
O2 O 0.26726(6) 0.12190(16) 0.31337(7) 0.0570(5) Uani 1 1 d . . . . .
O16 O 0.30558(6) 0.17179(16) 0.03306(8) 0.0586(5) Uani 1 1 d . . . . .
O17 O 0.16325(6) -0.00788(18) -0.16799(7) 0.0648(6) Uani 1 1 d . . . . .
O14 O 0.05582(8) -0.2111(2) -0.45916(11) 0.0928(8) Uani 1 1 d . . . . .
O13 O 0.07336(8) -0.5034(2) -0.35787(10) 0.0929(8) Uani 1 1 d . . . . .
N1 N 0.30639(6) 0.22072(17) 0.21254(8) 0.0409(5) Uani 1 1 d . . . . .
N4 N 0.19785(6) -0.31120(17) -0.23989(7) 0.0391(5) Uani 1 1 d . . . . .
N3 N 0.15811(6) -0.15853(18) -0.12309(8) 0.0431(5) Uani 1 1 d . . . . .
N6 N 0.07005(6) -0.05686(19) -0.11612(8) 0.0500(6) Uani 1 1 d . . . . .
N7 N 0.05189(6) -0.15967(19) -0.28774(8) 0.0444(5) Uani 1 1 d . . . . .
N2 N 0.29707(6) 0.02624(17) 0.07877(8) 0.0397(5) Uani 1 1 d . . . . .
N5 N 0.19182(6) 0.12616(19) 0.10935(8) 0.0449(5) Uani 1 1 d . . . . .
C16 C 0.21428(6) 0.17379(18) 0.15729(8) 0.0314(5) Uani 1 1 d . . . . .
C52 C 0.04343(6) -0.0952(2) -0.16282(8) 0.0366(5) Uani 1 1 d . . . . .
C3 C 0.35397(7) 0.1839(2) 0.39982(9) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.359547 0.246565 0.384467 0.048 Uiso 1 1 calc R U . . .
C45 C 0.15888(7) -0.01901(19) 0.06067(9) 0.0359(5) Uani 1 1 d . . . . .
H45 H 0.152051 -0.090979 0.058507 0.043 Uiso 1 1 calc R U . . .
C12 C 0.42278(7) -0.1302(2) 0.57059(9) 0.0391(5) Uani 1 1 d . . . . .
H12 H 0.425511 -0.203362 0.577385 0.047 Uiso 1 1 calc R U . . .
C44 C 0.14631(6) 0.04730(18) 0.01904(8) 0.0302(5) Uani 1 1 d . . . . .
O4 O 0.47839(7) -0.02734(18) 0.68855(8) 0.0800(8) Uani 1 1 d . . . . .
C46 C 0.18129(7) 0.01887(18) 0.10531(8) 0.0335(5) Uani 1 1 d . . . . .
H46 H 0.189264 -0.027479 0.132512 0.040 Uiso 1 1 calc R U . . .
C2 C 0.32113(6) 0.13119(19) 0.38022(8) 0.0337(5) Uani 1 1 d . . . . .
C49 C 0.07963(7) -0.1238(2) -0.07454(9) 0.0421(6) Uani 1 1 d . . . . .
H49 H 0.069278 -0.191962 -0.075739 0.051 Uiso 1 1 calc R U . . .
C30 C 0.21017(6) -0.07722(19) -0.03991(9) 0.0339(5) Uani 1 1 d . . . . .
C47 C 0.12067(6) 0.00962(18) -0.02792(8) 0.0319(5) Uani 1 1 d . . . . .
C8 C 0.39625(6) 0.01244(19) 0.51345(9) 0.0342(5) Uani 1 1 d . . . . .
C13 C 0.40062(7) -0.0960(2) 0.52501(9) 0.0371(5) Uani 1 1 d . . . . .
H13 H 0.388503 -0.146549 0.501840 0.045 Uiso 1 1 calc R U . . .
C6 C 0.37130(6) 0.05115(19) 0.46618(8) 0.0336(5) Uani 1 1 d . . . . .
C19 C 0.33404(7) 0.1316(2) 0.15241(9) 0.0392(5) Uani 1 1 d . . . . .
C42 C 0.18029(7) 0.1918(2) 0.06761(9) 0.0427(6) Uani 1 1 d . . . . .
H42 H 0.187533 0.263471 0.069458 0.051 Uiso 1 1 calc R U . . .
C11 C 0.44095(7) -0.0567(2) 0.60627(9) 0.0385(5) Uani 1 1 d . . . . .
C31 C 0.20054(7) -0.0153(2) -0.08484(9) 0.0394(6) Uani 1 1 d . . . . .
C50 C 0.08675(8) 0.0424(2) -0.11407(9) 0.0475(7) Uani 1 1 d . . . . .
H50 H 0.081103 0.087950 -0.141965 0.057 Uiso 1 1 calc R U . . .
C43 C 0.15831(7) 0.1531(2) 0.02341(9) 0.0443(6) Uani 1 1 d . . . . .
H43 H 0.151317 0.198965 -0.004214 0.053 Uiso 1 1 calc R U . . .
C24 C 0.23747(7) -0.03860(19) 0.00104(9) 0.0340(5) Uani 1 1 d . . . . .
C7 C 0.37855(7) 0.1443(2) 0.44197(9) 0.0405(6) Uani 1 1 d . . . . .
H7 H 0.400479 0.180939 0.454419 0.049 Uiso 1 1 calc R U . . .
C36 C 0.14812(7) -0.2735(2) -0.20031(9) 0.0413(6) Uani 1 1 d . . . . .
C48 C 0.10450(7) -0.0906(2) -0.03106(9) 0.0413(6) Uani 1 1 d . . . . .
H48 H 0.110405 -0.136789 -0.003430 0.050 Uiso 1 1 calc R U . . .
C37 C 0.13039(8) -0.3650(3) -0.22170(11) 0.0529(7) Uani 1 1 d . . . . .
H37 H 0.107678 -0.383845 -0.215553 0.063 Uiso 1 1 calc R U . . .
C29 C 0.19317(7) -0.17657(19) -0.03546(9) 0.0358(5) Uani 1 1 d . . . . .
C25 C 0.25546(7) 0.05943(19) -0.00380(9) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.29391(7) 0.1777(2) 0.33559(9) 0.0399(6) Uani 1 1 d . . . . .
C40 C 0.18178(7) -0.2499(2) -0.21085(9) 0.0391(6) Uani 1 1 d . . . . .
H40 H 0.193893 -0.187953 -0.196918 0.047 Uiso 1 1 calc R U . . .
C15 C 0.30560(7) 0.1484(2) 0.17586(9) 0.0401(6) Uani 1 1 d . . . . .
H15 H 0.284475 0.106930 0.165625 0.048 Uiso 1 1 calc R U . . .
O6 O 0.500000 -0.3474(2) 0.750000 0.0889(13) Uani 1 2 d DS T P . .
H6A H 0.488200 -0.390948 0.727680 0.133 Uiso 0.5 1 d DR U P . .
H6B H 0.510440 -0.390948 0.773300 0.133 Uiso 0.5 1 d DR U P . .
C28 C 0.20214(7) -0.2328(2) 0.00945(10) 0.0406(6) Uani 1 1 d . . . . .
H28 H 0.190457 -0.297651 0.012495 0.049 Uiso 1 1 calc R U . . .
C5 C 0.33853(7) -0.0030(2) 0.44520(9) 0.0400(6) Uani 1 1 d . . . . .
H5 H 0.333022 -0.066231 0.460158 0.048 Uiso 1 1 calc R U . . .
C10 C 0.43708(8) 0.0509(2) 0.59476(10) 0.0510(7) Uani 1 1 d . . . . .
H10 H 0.449241 0.101439 0.617897 0.061 Uiso 1 1 calc R U . . .
C9 C 0.41514(8) 0.0848(2) 0.54885(10) 0.0472(7) Uani 1 1 d . . . . .
H9 H 0.413076 0.157850 0.541705 0.057 Uiso 1 1 calc R U . . .
C38 C 0.14639(9) -0.4281(3) -0.25206(12) 0.0605(8) Uani 1 1 d . . . . .
H38 H 0.134539 -0.489641 -0.267027 0.073 Uiso 1 1 calc R U . . .
C35 C 0.13126(7) -0.2021(3) -0.16674(10) 0.0512(7) Uani 1 1 d . . . . .
H35A H 0.118780 -0.142894 -0.186815 0.061 Uiso 1 1 calc R U . . .
H35B H 0.112896 -0.242861 -0.154482 0.061 Uiso 1 1 calc R U . . .
C4 C 0.31413(7) 0.0359(2) 0.40257(9) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.292806 -0.002518 0.388811 0.050 Uiso 1 1 calc R U . . .
C14 C 0.46312(8) -0.0950(2) 0.65637(10) 0.0512(7) Uani 1 1 d . . . . .
C51 C 0.11172(8) 0.0744(2) -0.07100(9) 0.0468(6) Uani 1 1 d . . . . .
H51 H 0.122968 0.141137 -0.070580 0.056 Uiso 1 1 calc R U . . .
N8 N 0.06667(7) -0.3612(3) -0.41067(10) 0.0648(7) Uani 1 1 d . . . . .
O5 O 0.44526(8) -0.1537(2) 0.77807(10) 0.0994(9) Uani 1 1 d D . . . .
H5A H 0.440121 -0.203146 0.794654 0.149 Uiso 1 1 d DR U . . .
H5B H 0.435811 -0.091226 0.777414 0.149 Uiso 1 1 d DR U . . .
C27 C 0.33708(8) 0.2789(2) 0.22754(11) 0.0505(7) Uani 1 1 d . . . . .
H27 H 0.338133 0.329471 0.253080 0.061 Uiso 1 1 calc R U . . .
C39 C 0.17997(8) -0.3998(2) -0.26011(10) 0.0531(7) Uani 1 1 d . . . . .
H39 H 0.190824 -0.443554 -0.280394 0.064 Uiso 1 1 calc R U . . .
C18 C 0.36527(8) 0.1937(2) 0.16847(12) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.385137 0.185882 0.153357 0.065 Uiso 1 1 calc R U . . .
C34 C 0.16654(7) -0.2212(2) -0.07945(10) 0.0412(6) Uani 1 1 d . . . . .
C33 C 0.22857(7) -0.1934(2) 0.05038(9) 0.0413(6) Uani 1 1 d . . . . .
H33 H 0.233969 -0.231470 0.080703 0.050 Uiso 1 1 calc R U . . .
C21 C 0.28737(7) 0.0927(2) 0.03647(10) 0.0413(6) Uani 1 1 d . . . . .
C20 C 0.33308(7) 0.0452(2) 0.11346(10) 0.0452(6) Uani 1 1 d . . . . .
H20A H 0.350640 0.063630 0.093368 0.054 Uiso 1 1 calc R U . . .
H20B H 0.341255 -0.021382 0.130978 0.054 Uiso 1 1 calc R U . . .
C23 C 0.24671(7) -0.09906(19) 0.04637(9) 0.0355(5) Uani 1 1 d . . . . .
C41 C 0.17284(7) -0.0568(2) -0.12846(10) 0.0449(6) Uani 1 1 d . . . . .
C32 C 0.21743(8) 0.0817(2) -0.08772(10) 0.0474(6) Uani 1 1 d . . . . .
H32 H 0.210572 0.123095 -0.116927 0.057 Uiso 1 1 calc R U . . .
C22 C 0.27643(7) -0.0618(2) 0.08836(9) 0.0417(6) Uani 1 1 d . . . . .
C56 C 0.11356(10) -0.1422(3) -0.32699(13) 0.0742(10) Uani 1 1 d . . . . .
H56 H 0.134638 -0.136261 -0.339675 0.089 Uiso 1 1 calc R U . . .
C57 C 0.08979(8) -0.2250(3) -0.34173(11) 0.0551(7) Uani 1 1 d . . . . .
C17 C 0.36681(8) 0.2669(3) 0.20689(13) 0.0598(8) Uani 1 1 d . . . . .
H17 H 0.387921 0.307681 0.218593 0.072 Uiso 1 1 calc R U . . .
O12 O 0.000000 -0.3558(2) -0.250000 0.0789(11) Uani 1 2 d DS T P . .
H12A H 0.014200 -0.394464 -0.228510 0.118 Uiso 0.5 1 d DR U P . .
H12B H -0.006620 -0.394294 -0.276160 0.118 Uiso 0.5 1 d DR U P . .
C53 C 0.05939(8) -0.2312(3) -0.32054(11) 0.0530(7) Uani 1 1 d . . . . .
H53 H 0.043294 -0.288565 -0.329741 0.064 Uiso 1 1 calc R U . . .
C26 C 0.24470(8) 0.1189(2) -0.04733(10) 0.0459(6) Uani 1 1 d . . . . .
H26 H 0.255782 0.184900 -0.049887 0.055 Uiso 1 1 calc R U . . .
C54 C 0.07515(9) -0.0784(3) -0.27553(11) 0.0582(8) Uani 1 1 d . . . . .
H54 H 0.070051 -0.025943 -0.253677 0.070 Uiso 1 1 calc R U . . .
C64 C 0.03154(9) -0.5241(3) -0.43738(11) 0.0587(8) Uani 1 1 d . . . . .
C63 C 0.01288(8) -0.4709(3) -0.48135(11) 0.0536(7) Uani 1 1 d . . . . .
C62 C -0.00030(10) -0.3123(3) -0.53264(14) 0.0728(9) Uani 1 1 d . . . . .
H62 H 0.003408 -0.239586 -0.537492 0.087 Uiso 1 1 calc R U . . .
C59 C 0.05860(9) -0.4645(3) -0.39843(13) 0.0650(9) Uani 1 1 d . . . . .
C61 C 0.01905(8) -0.3626(3) -0.48946(12) 0.0598(8) Uani 1 1 d . . . . .
C65 C 0.02552(10) -0.6300(3) -0.43075(13) 0.0723(9) Uani 1 1 d . . . . .
H65 H 0.038267 -0.664612 -0.401589 0.087 Uiso 1 1 calc R U . . .
C60 C 0.04797(10) -0.3041(3) -0.45297(13) 0.0674(9) Uani 1 1 d . . . . .
C55 C 0.10648(11) -0.0681(3) -0.29374(14) 0.0817(11) Uani 1 1 d . . . . .
H55 H 0.122592 -0.011252 -0.283411 0.098 Uiso 1 1 calc R U . . .
C58 C 0.09865(9) -0.3078(3) -0.37760(13) 0.0752(11) Uani 1 1 d . . . . .
H58A H 0.112932 -0.273451 -0.398920 0.090 Uiso 1 1 calc R U . . .
H58B H 0.114100 -0.362400 -0.357856 0.090 Uiso 1 1 calc R U . . .
O19 O 0.06829(14) 0.8159(3) 0.16313(16) 0.1487(16) Uani 1 1 d . . . . .
N9 N 0.03961(10) 0.9302(3) 0.10167(14) 0.0924(11) Uani 1 1 d . . . . .
C68 C 0.06921(15) 0.9322(5) 0.0773(2) 0.140(2) Uani 1 1 d . . . . .
H68A H 0.077348 1.004851 0.075385 0.210 Uiso 1 1 calc R U . . .
H68B H 0.061311 0.903347 0.043731 0.210 Uiso 1 1 calc R U . . .
H68C H 0.089126 0.889648 0.096244 0.210 Uiso 1 1 calc R U . . .
C66 C 0.04065(18) 0.8719(5) 0.1426(2) 0.1149(17) Uani 1 1 d . . . . .
H66 H 0.020259 0.872028 0.156993 0.138 Uiso 1 1 calc R U . . .
C67 C 0.00843(15) 0.9952(5) 0.0798(2) 0.149(2) Uani 1 1 d . . . . .
H67A H 0.015913 1.068957 0.079677 0.224 Uiso 1 1 calc R U . . .
H67B H -0.009898 0.988177 0.099352 0.224 Uiso 1 1 calc R U . . .
H67C H -0.001661 0.972183 0.045632 0.224 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
O10 Cd3 O10 167.72(9) . 2_554 ?
O10 Cd3 O11 54.69(6) 2_554 2_554 ?
O10 Cd3 O11 54.69(6) . . ?
O10 Cd3 O11 137.55(6) . 2_554 ?
O10 Cd3 O11 137.55(6) 2_554 . ?
O10 Cd3 N7 87.69(7) . 2_554 ?
O10 Cd3 N7 93.18(7) . . ?
O10 Cd3 N7 93.18(7) 2_554 2_554 ?
O10 Cd3 N7 87.69(7) 2_554 . ?
O10 Cd3 C52 164.85(7) 2_554 . ?
O10 Cd3 C52 27.29(7) 2_554 2_554 ?
O10 Cd3 C52 164.85(7) . 2_554 ?
O10 Cd3 C52 27.29(7) . . ?
O11 Cd3 O11 83.32(8) 2_554 . ?
O11 Cd3 C52 27.44(7) . . ?
O11 Cd3 C52 110.68(7) 2_554 . ?
O11 Cd3 C52 110.68(7) . 2_554 ?
O11 Cd3 C52 27.44(7) 2_554 2_554 ?
N7 Cd3 O11 88.73(7) 2_554 . ?
N7 Cd3 O11 88.73(7) . 2_554 ?
N7 Cd3 O11 85.16(7) . . ?
N7 Cd3 O11 85.16(7) 2_554 2_554 ?
N7 Cd3 N7 171.82(11) 2_554 . ?
N7 Cd3 C52 89.02(7) . 2_554 ?
N7 Cd3 C52 88.06(7) 2_554 2_554 ?
N7 Cd3 C52 89.02(7) 2_554 . ?
N7 Cd3 C52 88.06(7) . . ?
C52 Cd3 C52 138.09(11) . 2_554 ?
O12 Cd3 O10 83.86(4) . 2_554 ?
O12 Cd3 O10 83.86(4) . . ?
O12 Cd3 O11 138.34(4) . 2_554 ?
O12 Cd3 O11 138.34(4) . . ?
O12 Cd3 N7 94.09(6) . . ?
O12 Cd3 N7 94.09(6) . 2_554 ?
O12 Cd3 C52 110.95(5) . . ?
O12 Cd3 C52 110.95(5) . 2_554 ?
O8 Cd1 O9 54.16(6) . . ?
O8 Cd1 O2 136.26(6) . . ?
O8 Cd1 C16 26.97(6) . . ?
O8 Cd1 C1 158.74(7) . . ?
O9 Cd1 O2 82.12(6) . . ?
O9 Cd1 C16 27.19(6) . . ?
O9 Cd1 C1 107.16(7) . . ?
O1 Cd1 O8 163.80(7) . . ?
O1 Cd1 O9 133.29(6) . . ?
O1 Cd1 O2 53.54(6) . . ?
O1 Cd1 N1 82.87(7) . . ?
O1 Cd1 C16 157.79(7) . . ?
O1 Cd1 C1 26.85(7) . . ?
O7 Cd1 O8 87.50(6) . . ?
O7 Cd1 O9 141.66(6) . . ?
O7 Cd1 O1 83.78(7) . . ?
O7 Cd1 O2 136.22(6) . . ?
O7 Cd1 N1 87.69(7) . . ?
O7 Cd1 C16 114.47(7) . . ?
O7 Cd1 C1 110.55(7) . . ?
O2 Cd1 C16 109.30(6) . . ?
O2 Cd1 C1 26.93(7) . . ?
N1 Cd1 O8 83.15(7) . . ?
N1 Cd1 O9 88.01(7) . . ?
N1 Cd1 O2 95.26(7) . . ?
N1 Cd1 C16 85.25(7) . . ?
N1 Cd1 C1 86.36(7) . . ?
N4 Cd1 O8 84.92(7) 6_556 . ?
N4 Cd1 O9 86.49(7) 6_556 . ?
N4 Cd1 O1 108.65(7) 6_556 . ?
N4 Cd1 O7 89.98(7) 6_556 . ?
N4 Cd1 O2 94.62(7) 6_556 . ?
N4 Cd1 N1 167.93(7) 6_556 . ?
N4 Cd1 C16 84.95(7) 6_556 . ?
N4 Cd1 C1 105.53(7) 6_556 . ?
C16 Cd1 C1 133.71(7) . . ?
O3 Cd2 O3 162.53(11) . 2_656 ?
O3 Cd2 O4 143.16(7) . 2_656 ?
O3 Cd2 O4 143.16(7) 2_656 . ?
O3 Cd2 O4 54.27(7) . . ?
O3 Cd2 O4 54.27(7) 2_656 2_656 ?
O3 Cd2 C14 27.04(8) 2_656 2_656 ?
O3 Cd2 C14 170.41(9) 2_656 . ?
O3 Cd2 C14 27.04(8) . . ?
O3 Cd2 C14 170.41(9) . 2_656 ?
O4 Cd2 O4 89.17(10) 2_656 . ?
O4 Cd2 C14 27.25(8) 2_656 2_656 ?
O4 Cd2 C14 116.24(8) . 2_656 ?
O4 Cd2 C14 27.25(8) . . ?
O4 Cd2 C14 116.24(8) 2_656 . ?
O6 Cd2 O3 81.26(5) . 2_656 ?
O6 Cd2 O3 81.26(5) . . ?
O6 Cd2 O4 135.41(5) . . ?
O6 Cd2 O4 135.41(5) . 2_656 ?
O6 Cd2 C14 108.29(6) . . ?
O6 Cd2 C14 108.29(6) . 2_656 ?
O6 Cd2 O5 93.12(8) . . ?
O6 Cd2 O5 93.12(8) . 2_656 ?
C14 Cd2 C14 143.43(12) 2_656 . ?
O5 Cd2 O3 90.78(9) . 2_656 ?
O5 Cd2 O3 90.77(9) 2_656 . ?
O5 Cd2 O3 90.17(9) . . ?
O5 Cd2 O3 90.17(9) 2_656 2_656 ?
O5 Cd2 O4 85.15(10) . 2_656 ?
O5 Cd2 O4 85.15(10) 2_656 . ?
O5 Cd2 O4 90.41(10) . . ?
O5 Cd2 O4 90.41(10) 2_656 2_656 ?
O5 Cd2 C14 88.45(9) 2_656 . ?
O5 Cd2 C14 89.60(9) . . ?
O5 Cd2 C14 89.59(9) 2_656 2_656 ?
O5 Cd2 C14 88.45(9) . 2_656 ?
O5 Cd2 O5 173.77(15) . 2_656 ?
C52 O10 Cd3 93.56(14) . . ?
C16 O8 Cd1 91.77(13) . . ?
C16 O9 Cd1 91.38(14) . . ?
C1 O1 Cd1 95.15(15) . . ?
C52 O11 Cd3 89.33(15) . . ?
Cd1 O7 H7A 109.3 . . ?
Cd1 O7 H7B 109.3 . . ?
H7A O7 H7B 104.5 . . ?
C14 O3 Cd2 92.35(17) . . ?
C1 O2 Cd1 87.71(16) . . ?
C15 N1 Cd1 123.26(17) . . ?
C15 N1 C27 117.6(2) . . ?
C27 N1 Cd1 118.83(17) . . ?
C40 N4 Cd1 120.18(17) . 6 ?
C40 N4 C39 117.6(2) . . ?
C39 N4 Cd1 122.18(18) . 6 ?
C34 N3 C35 117.2(2) . . ?
C34 N3 C41 125.2(2) . . ?
C41 N3 C35 117.5(2) . . ?
C49 N6 C52 119.7(2) . . ?
C50 N6 C52 121.7(2) . . ?
C50 N6 C49 118.5(2) . . ?
C53 N7 Cd3 123.44(19) . . ?
C54 N7 Cd3 119.68(19) . . ?
C54 N7 C53 116.9(2) . . ?
C21 N2 C20 117.2(2) . . ?
C21 N2 C22 124.6(2) . . ?
C22 N2 C20 117.9(2) . . ?
C46 N5 C16 122.7(2) . . ?
C42 N5 C16 118.9(2) . . ?
C42 N5 C46 118.3(2) . . ?
O8 C16 Cd1 61.26(12) . . ?
O8 C16 O9 122.7(2) . . ?
O8 C16 N5 118.5(2) . . ?
O9 C16 Cd1 61.43(12) . . ?
O9 C16 N5 118.8(2) . . ?
N5 C16 Cd1 179.29(17) . . ?
O10 C52 Cd3 59.16(12) . . ?
O10 C52 O11 122.3(2) . . ?
O10 C52 N6 119.0(2) . . ?
O11 C52 Cd3 63.23(12) . . ?
O11 C52 N6 118.7(2) . . ?
N6 C52 Cd3 175.09(17) . . ?
C2 C3 H3 119.7 . . ?
C7 C3 H3 119.7 . . ?
C7 C3 C2 120.7(2) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C44 122.0(2) . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C45 C44 C47 122.7(2) . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 C47 120.4(2) . . ?
C14 O4 Cd2 91.93(18) . . ?
N5 C46 H46 120.0 . . ?
C45 C46 N5 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C3 C2 C1 120.1(2) . . ?
C4 C2 C3 118.5(2) . . ?
C4 C2 C1 121.4(2) . . ?
N6 C49 H49 119.6 . . ?
N6 C49 C48 120.8(2) . . ?
C48 C49 H49 119.6 . . ?
C24 C30 C31 119.2(2) . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 C24 119.4(2) . . ?
C48 C47 C44 121.8(2) . . ?
C48 C47 C51 116.9(2) . . ?
C51 C47 C44 121.3(2) . . ?
C13 C8 C6 122.0(2) . . ?
C9 C8 C13 117.5(2) . . ?
C9 C8 C6 120.5(2) . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C7 C6 C8 121.9(2) . . ?
C7 C6 C5 117.2(2) . . ?
C5 C6 C8 120.9(2) . . ?
C15 C19 C18 117.0(2) . . ?
C15 C19 C20 122.5(2) . . ?
C18 C19 C20 120.3(2) . . ?
N5 C42 H42 119.4 . . ?
C43 C42 N5 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C12 C11 C14 120.1(2) . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 C14 121.6(2) . . ?
C30 C31 C41 119.5(2) . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 C41 120.6(2) . . ?
N6 C50 H50 119.8 . . ?
C51 C50 N6 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.6(2) . . ?
C42 C43 H43 119.2 . . ?
C30 C24 C25 119.7(2) . . ?
C30 C24 C23 119.4(2) . . ?
C25 C24 C23 120.9(2) . . ?
C3 C7 C6 121.6(2) . . ?
C3 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C37 C36 C40 117.4(2) . . ?
C37 C36 C35 121.0(2) . . ?
C40 C36 C35 121.6(2) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C30 C29 C34 119.7(2) . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 C34 120.4(2) . . ?
C24 C25 C21 119.5(2) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C21 120.8(2) . . ?
O1 C1 Cd1 57.99(12) . . ?
O1 C1 C2 118.2(2) . . ?
O2 C1 Cd1 65.37(14) . . ?
O2 C1 O1 122.5(2) . . ?
O2 C1 C2 119.3(2) . . ?
C2 C1 Cd1 169.54(17) . . ?
N4 C40 C36 123.6(2) . . ?
N4 C40 H40 118.2 . . ?
C36 C40 H40 118.2 . . ?
N1 C15 C19 124.0(2) . . ?
N1 C15 H15 118.0 . . ?
C19 C15 H15 118.0 . . ?
Cd2 O6 H6A 129.3 . . ?
Cd2 O6 H6B 129.3 . . ?
H6A O6 H6B 101.2 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C33 120.6(2) . . ?
C33 C28 H28 119.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
N3 C35 C36 113.7(2) . . ?
N3 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C2 C4 C5 120.7(2) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O3 C14 Cd2 60.62(14) . . ?
O3 C14 O4 121.4(3) . . ?
O3 C14 C11 119.6(2) . . ?
O4 C14 Cd2 60.82(15) . . ?
O4 C14 C11 119.1(3) . . ?
C11 C14 Cd2 176.7(2) . . ?
C47 C51 H51 119.0 . . ?
C50 C51 C47 121.9(2) . . ?
C50 C51 H51 119.0 . . ?
C59 N8 C60 125.4(3) . . ?
C59 N8 C58 117.7(3) . . ?
C60 N8 C58 116.9(3) . . ?
Cd2 O5 H5A 118.3 . . ?
Cd2 O5 H5B 115.5 . . ?
H5A O5 H5B 123.8 . . ?
N1 C27 H27 118.7 . . ?
N1 C27 C17 122.5(3) . . ?
C17 C27 H27 118.7 . . ?
N4 C39 C38 122.5(3) . . ?
N4 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
O18 C34 N3 120.5(2) . . ?
O18 C34 C29 122.4(2) . . ?
N3 C34 C29 117.1(2) . . ?
C28 C33 H33 119.7 . . ?
C23 C33 C28 120.7(2) . . ?
C23 C33 H33 119.7 . . ?
O16 C21 N2 120.0(2) . . ?
O16 C21 C25 122.8(2) . . ?
N2 C21 C25 117.1(2) . . ?
N2 C20 C19 115.8(2) . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C24 C23 C22 119.7(2) . . ?
C33 C23 C24 119.8(2) . . ?
C33 C23 C22 120.5(2) . . ?
O17 C41 N3 120.1(3) . . ?
O17 C41 C31 122.9(3) . . ?
N3 C41 C31 116.9(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C26 120.7(2) . . ?
C26 C32 H32 119.7 . . ?
O15 C22 N2 120.3(3) . . ?
O15 C22 C23 122.7(2) . . ?
N2 C22 C23 117.0(2) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.9(3) . . ?
C56 C57 C53 117.5(3) . . ?
C56 C57 C58 119.0(3) . . ?
C53 C57 C58 123.4(3) . . ?
C27 C17 C18 119.2(3) . . ?
C27 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
Cd3 O12 H12A 124.9 . . ?
Cd3 O12 H12A 124.858(2) . 2_554 ?
Cd3 O12 H12B 124.605(2) . 2_554 ?
Cd3 O12 H12B 124.6 . . ?
H12A O12 H12A 110.3 . 2_554 ?
H12A O12 H12B 105.8 . . ?
H12A O12 H12B 105.8 2_554 2_554 ?
H12A O12 H12B 22.9 . 2_554 ?
H12B O12 H12A 22.9 . 2_554 ?
H12B O12 H12B 110.8 . 2_554 ?
N7 C53 C57 123.8(3) . . ?
N7 C53 H53 118.1 . . ?
C57 C53 H53 118.1 . . ?
C25 C26 C32 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C32 C26 H26 119.5 . . ?
N7 C54 H54 118.5 . . ?
N7 C54 C55 122.9(3) . . ?
C55 C54 H54 118.5 . . ?
C63 C64 C59 119.5(3) . . ?
C65 C64 C63 120.5(3) . . ?
C65 C64 C59 119.9(3) . . ?
C64 C63 C63 119.1(4) . 5_544 ?
C61 C63 C64 121.6(3) . . ?
C61 C63 C63 119.3(4) . 5_544 ?
C61 C62 H62 119.8 . . ?
C61 C62 C65 120.4(4) . 5_544 ?
C65 C62 H62 119.8 5_544 . ?
O13 C59 N8 120.8(3) . . ?
O13 C59 C64 122.6(4) . . ?
N8 C59 C64 116.5(3) . . ?
C63 C61 C60 119.5(3) . . ?
C62 C61 C63 120.0(3) . . ?
C62 C61 C60 120.3(3) . . ?
C64 C65 C62 120.6(3) . 5_544 ?
C64 C65 H65 119.7 . . ?
C62 C65 H65 119.7 5_544 . ?
O14 C60 N8 120.6(3) . . ?
O14 C60 C61 122.6(4) . . ?
N8 C60 C61 116.8(3) . . ?
C56 C55 C54 119.1(3) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
N8 C58 C57 115.8(3) . . ?
N8 C58 H58A 108.3 . . ?
N8 C58 H58B 108.3 . . ?
C57 C58 H58A 108.3 . . ?
C57 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C68 N9 C67 116.5(4) . . ?
C66 N9 C68 121.9(5) . . ?
C66 N9 C67 121.7(5) . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O19 C66 N9 122.5(5) . . ?
O19 C66 H66 118.7 . . ?
N9 C66 H66 118.7 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
Cd3 O10 2.3416(16) . ?
Cd3 O10 2.3417(16) 2_554 ?
Cd3 O11 2.4304(18) . ?
Cd3 O11 2.4304(18) 2_554 ?
Cd3 N7 2.393(2) 2_554 ?
Cd3 N7 2.393(2) . ?
Cd3 C52 2.722(2) 2_554 ?
Cd3 C52 2.722(2) . ?
Cd3 O12 2.271(3) . ?
Cd1 O8 2.4117(16) . ?
Cd1 O9 2.4152(17) . ?
Cd1 O1 2.3467(17) . ?
Cd1 O7 2.3306(17) . ?
Cd1 O2 2.507(2) . ?
Cd1 N1 2.358(2) . ?
Cd1 N4 2.327(2) 6_556 ?
Cd1 C16 2.749(2) . ?
Cd1 C1 2.756(2) . ?
Cd2 O3 2.384(2) . ?
Cd2 O3 2.384(2) 2_656 ?
Cd2 O4 2.388(2) . ?
Cd2 O4 2.388(2) 2_656 ?
Cd2 O6 2.285(3) . ?
Cd2 C14 2.734(3) 2_656 ?
Cd2 C14 2.734(3) . ?
Cd2 O5 2.340(3) . ?
Cd2 O5 2.340(3) 2_656 ?
O10 C52 1.250(3) . ?
O8 C16 1.247(3) . ?
O9 C16 1.256(3) . ?
O1 C1 1.250(3) . ?
O11 C52 1.254(3) . ?
O18 C34 1.211(3) . ?
O7 H7A 0.8492 . ?
O7 H7B 0.8512 . ?
O3 C14 1.244(3) . ?
O15 C22 1.204(3) . ?
O2 C1 1.249(3) . ?
O16 C21 1.212(3) . ?
O17 C41 1.213(3) . ?
O14 C60 1.215(4) . ?
O13 C59 1.213(4) . ?
N1 C15 1.337(3) . ?
N1 C27 1.337(3) . ?
N4 C40 1.332(3) . ?
N4 C39 1.340(3) . ?
N3 C35 1.469(3) . ?
N3 C34 1.392(3) . ?
N3 C41 1.401(3) . ?
N6 C52 1.497(3) . ?
N6 C49 1.382(3) . ?
N6 C50 1.380(3) . ?
N7 C53 1.332(3) . ?
N7 C54 1.325(4) . ?
N2 C21 1.393(3) . ?
N2 C20 1.473(3) . ?
N2 C22 1.398(3) . ?
N5 C16 1.498(3) . ?
N5 C46 1.390(3) . ?
N5 C42 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(3) . ?
C3 C7 1.382(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.390(3) . ?
C45 C46 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C12 C11 1.391(3) . ?
C44 C47 1.483(3) . ?
C44 C43 1.388(3) . ?
O4 C14 1.253(3) . ?
C46 H46 0.9300 . ?
C2 C1 1.506(3) . ?
C2 C4 1.384(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.386(3) . ?
C30 C31 1.416(3) . ?
C30 C24 1.409(3) . ?
C30 C29 1.408(3) . ?
C47 C48 1.380(3) . ?
C47 C51 1.395(3) . ?
C8 C13 1.388(3) . ?
C8 C6 1.482(3) . ?
C8 C9 1.386(3) . ?
C13 H13 0.9300 . ?
C6 C7 1.390(3) . ?
C6 C5 1.398(3) . ?
C19 C15 1.372(3) . ?
C19 C18 1.382(4) . ?
C19 C20 1.502(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(3) . ?
C11 C10 1.376(4) . ?
C11 C14 1.498(3) . ?
C31 C41 1.475(4) . ?
C31 C32 1.374(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(3) . ?
C43 H43 0.9300 . ?
C24 C25 1.414(4) . ?
C24 C23 1.415(3) . ?
C7 H7 0.9300 . ?
C36 C37 1.378(4) . ?
C36 C40 1.381(4) . ?
C36 C35 1.508(4) . ?
C48 H48 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.369(4) . ?
C29 C28 1.378(3) . ?
C29 C34 1.475(4) . ?
C25 C21 1.479(4) . ?
C25 C26 1.373(3) . ?
C40 H40 0.9300 . ?
C15 H15 0.9300 . ?
O6 H6A 0.8557 . ?
O6 H6B 0.8557 . ?
C28 H28 0.9300 . ?
C28 C33 1.395(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.389(3) . ?
C9 H9 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.366(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C4 H4 0.9300 . ?
C51 H51 0.9300 . ?
N8 C59 1.378(5) . ?
N8 C60 1.394(5) . ?
N8 C58 1.477(4) . ?
O5 H5A 0.8105 . ?
O5 H5B 0.8528 . ?
C27 H27 0.9300 . ?
C27 C17 1.360(4) . ?
C39 H39 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.376(4) . ?
C33 H33 0.9300 . ?
C33 C23 1.373(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 C22 1.471(4) . ?
C32 H32 0.9300 . ?
C32 C26 1.392(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.360(4) . ?
C56 C55 1.357(5) . ?
C57 C53 1.385(4) . ?
C57 C58 1.504(4) . ?
C17 H17 0.9300 . ?
O12 H12A 0.8435 . ?
O12 H12A 0.8435 2_554 ?
O12 H12B 0.8450 2_554 ?
O12 H12B 0.8450 . ?
C53 H53 0.9300 . ?
C26 H26 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.374(4) . ?
C64 C63 1.402(4) . ?
C64 C59 1.483(5) . ?
C64 C65 1.356(5) . ?
C63 C63 1.424(6) 5_544 ?
C63 C61 1.394(5) . ?
C62 H62 0.9300 . ?
C62 C61 1.377(5) . ?
C62 C65 1.400(5) 5_544 ?
C61 C60 1.479(5) . ?
C65 H65 0.9300 . ?
C55 H55 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O19 C66 1.263(6) . ?
N9 C68 1.410(5) . ?
N9 C66 1.320(6) . ?
N9 C67 1.431(6) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O9 0.85 2.01 2.750(2) 144.6 4 yes
O7 H7B O2 0.85 2.09 2.818(3) 143.1 4 yes
O6 H6A O11 0.86 1.95 2.765(3) 158.6 4_545 yes
O6 H6B O11 0.86 1.95 2.765(3) 157.9 3_546 yes
O5 H5A O19 0.81 1.88 2.691(5) 175.5 7_556 yes
O12 H12A O4 0.84 1.96 2.716(3) 148.2 4_545 yes
O12 H12B O4 0.85 1.93 2.716(3) 154.0 3_444 yes
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
Cd3 O10 C52 O11 4.2(3) . . . . ?
Cd3 O10 C52 N6 -174.75(19) . . . . ?
Cd3 O11 C52 O10 -4.1(3) . . . . ?
Cd3 O11 C52 N6 174.92(19) . . . . ?
Cd3 N7 C53 C57 -178.6(2) . . . . ?
Cd3 N7 C54 C55 176.7(3) . . . . ?
Cd1 O8 C16 O9 -0.9(2) . . . . ?
Cd1 O8 C16 N5 179.22(18) . . . . ?
Cd1 O9 C16 O8 0.9(2) . . . . ?
Cd1 O9 C16 N5 -179.23(18) . . . . ?
Cd1 O1 C1 O2 -11.4(3) . . . . ?
Cd1 O1 C1 C2 168.72(18) . . . . ?
Cd1 O2 C1 O1 10.6(3) . . . . ?
Cd1 O2 C1 C2 -169.5(2) . . . . ?
Cd1 N1 C15 C19 172.42(19) . . . . ?
Cd1 N1 C27 C17 -173.6(2) . . . . ?
Cd1 N4 C40 C36 -179.91(18) 6 . . . ?
Cd1 N4 C39 C38 -179.3(2) 6 . . . ?
Cd2 O3 C14 O4 2.9(3) . . . . ?
Cd2 O3 C14 C11 -176.2(2) . . . . ?
Cd2 O4 C14 O3 -2.9(3) . . . . ?
Cd2 O4 C14 C11 176.2(2) . . . . ?
N1 C27 C17 C18 1.2(5) . . . . ?
N6 C49 C48 C47 -0.5(4) . . . . ?
N6 C50 C51 C47 -1.0(5) . . . . ?
N7 C54 C55 C56 2.2(6) . . . . ?
N5 C42 C43 C44 1.0(4) . . . . ?
C16 N5 C46 C45 176.6(2) . . . . ?
C16 N5 C42 C43 -177.2(2) . . . . ?
C52 N6 C49 C48 179.3(2) . . . . ?
C52 N6 C50 C51 -178.5(2) . . . . ?
C3 C2 C1 Cd1 54.8(11) . . . . ?
C3 C2 C1 O1 -11.2(3) . . . . ?
C3 C2 C1 O2 168.9(2) . . . . ?
C3 C2 C4 C5 3.3(4) . . . . ?
C45 C44 C47 C48 7.3(4) . . . . ?
C45 C44 C47 C51 -172.9(2) . . . . ?
C45 C44 C43 C42 -2.8(4) . . . . ?
C12 C11 C10 C9 0.8(4) . . . . ?
C12 C11 C14 O3 1.2(4) . . . . ?
C12 C11 C14 O4 -177.9(3) . . . . ?
C44 C45 C46 N5 0.0(4) . . . . ?
C44 C47 C48 C49 177.9(2) . . . . ?
C44 C47 C51 C50 -177.1(2) . . . . ?
C46 N5 C16 O8 177.1(2) . . . . ?
C46 N5 C16 O9 -2.7(3) . . . . ?
C46 N5 C42 C43 1.4(4) . . . . ?
C46 C45 C44 C47 -176.5(2) . . . . ?
C46 C45 C44 C43 2.3(4) . . . . ?
C2 C3 C7 C6 -0.2(4) . . . . ?
C49 N6 C52 O10 -16.3(4) . . . . ?
C49 N6 C52 O11 164.7(2) . . . . ?
C49 N6 C50 C51 -1.5(4) . . . . ?
C30 C31 C41 O17 179.8(2) . . . . ?
C30 C31 C41 N3 -1.7(3) . . . . ?
C30 C31 C32 C26 1.7(4) . . . . ?
C30 C24 C25 C21 -172.0(2) . . . . ?
C30 C24 C25 C26 3.6(3) . . . . ?
C30 C24 C23 C33 -1.2(3) . . . . ?
C30 C24 C23 C22 177.0(2) . . . . ?
C30 C29 C28 C33 -1.4(4) . . . . ?
C30 C29 C34 O18 176.3(2) . . . . ?
C30 C29 C34 N3 -3.3(3) . . . . ?
C47 C44 C43 C42 176.0(2) . . . . ?
C8 C6 C7 C3 -175.6(2) . . . . ?
C8 C6 C5 C4 176.5(2) . . . . ?
C13 C12 C11 C10 -1.4(4) . . . . ?
C13 C12 C11 C14 176.7(2) . . . . ?
C13 C8 C6 C7 -148.5(3) . . . . ?
C13 C8 C6 C5 34.1(3) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C6 C8 C13 C12 -176.9(2) . . . . ?
C6 C8 C9 C10 176.3(2) . . . . ?
C6 C5 C4 C2 -1.6(4) . . . . ?
C19 C18 C17 C27 -1.7(5) . . . . ?
C42 N5 C16 O8 -4.4(3) . . . . ?
C42 N5 C16 O9 175.8(2) . . . . ?
C42 N5 C46 C45 -1.9(4) . . . . ?
C11 C12 C13 C8 0.7(4) . . . . ?
C11 C10 C9 C8 0.6(5) . . . . ?
C31 C30 C24 C25 -1.7(3) . . . . ?
C31 C30 C24 C23 178.8(2) . . . . ?
C31 C30 C29 C28 -177.5(2) . . . . ?
C31 C30 C29 C34 4.1(3) . . . . ?
C31 C32 C26 C25 0.2(4) . . . . ?
C50 N6 C52 O10 160.7(3) . . . . ?
C50 N6 C52 O11 -18.3(4) . . . . ?
C50 N6 C49 C48 2.2(4) . . . . ?
C43 C44 C47 C48 -171.4(3) . . . . ?
C43 C44 C47 C51 8.4(4) . . . . ?
C24 C30 C31 C41 178.1(2) . . . . ?
C24 C30 C31 C32 -1.0(4) . . . . ?
C24 C30 C29 C28 2.8(3) . . . . ?
C24 C30 C29 C34 -175.6(2) . . . . ?
C24 C25 C21 O16 174.7(2) . . . . ?
C24 C25 C21 N2 -2.8(3) . . . . ?
C24 C25 C26 C32 -2.9(4) . . . . ?
C24 C23 C22 O15 174.9(2) . . . . ?
C24 C23 C22 N2 -7.3(3) . . . . ?
C7 C3 C2 C1 177.5(2) . . . . ?
C7 C3 C2 C4 -2.5(4) . . . . ?
C7 C6 C5 C4 -1.0(4) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C48 C47 C51 C50 2.7(4) . . . . ?
C37 C36 C40 N4 -0.7(4) . . . . ?
C37 C36 C35 N3 141.2(3) . . . . ?
C37 C38 C39 N4 -0.9(5) . . . . ?
C29 C30 C31 C41 -1.6(3) . . . . ?
C29 C30 C31 C32 179.4(2) . . . . ?
C29 C30 C24 C25 178.0(2) . . . . ?
C29 C30 C24 C23 -1.5(3) . . . . ?
C29 C28 C33 C23 -1.4(4) . . . . ?
C25 C24 C23 C33 179.3(2) . . . . ?
C25 C24 C23 C22 -2.5(3) . . . . ?
C1 C2 C4 C5 -176.6(2) . . . . ?
C40 N4 C39 C38 0.2(4) . . . . ?
C40 C36 C37 C38 0.0(4) . . . . ?
C40 C36 C35 N3 -38.8(4) . . . . ?
C15 N1 C27 C17 0.1(4) . . . . ?
C15 C19 C18 C17 0.9(4) . . . . ?
C15 C19 C20 N2 37.3(4) . . . . ?
C28 C29 C34 O18 -2.1(4) . . . . ?
C28 C29 C34 N3 178.4(2) . . . . ?
C28 C33 C23 C24 2.7(4) . . . . ?
C28 C33 C23 C22 -175.6(2) . . . . ?
C5 C6 C7 C3 1.9(4) . . . . ?
C10 C11 C14 O3 179.3(3) . . . . ?
C10 C11 C14 O4 0.2(5) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C9 C8 C6 C7 34.0(4) . . . . ?
C9 C8 C6 C5 -143.4(3) . . . . ?
C35 N3 C34 O18 1.2(3) . . . . ?
C35 N3 C34 C29 -179.3(2) . . . . ?
C35 N3 C41 O17 0.3(4) . . . . ?
C35 N3 C41 C31 -178.3(2) . . . . ?
C35 C36 C37 C38 179.9(3) . . . . ?
C35 C36 C40 N4 179.4(2) . . . . ?
C4 C2 C1 Cd1 -125.2(9) . . . . ?
C4 C2 C1 O1 168.7(2) . . . . ?
C4 C2 C1 O2 -11.2(4) . . . . ?
C14 C11 C10 C9 -177.3(3) . . . . ?
C51 C47 C48 C49 -2.0(4) . . . . ?
C27 N1 C15 C19 -1.0(4) . . . . ?
C39 N4 C40 C36 0.6(4) . . . . ?
C18 C19 C15 N1 0.4(4) . . . . ?
C18 C19 C20 N2 -146.9(3) . . . . ?
C34 N3 C35 C36 -86.8(3) . . . . ?
C34 N3 C41 O17 -178.9(2) . . . . ?
C34 N3 C41 C31 2.5(4) . . . . ?
C34 C29 C28 C33 177.0(2) . . . . ?
C33 C23 C22 O15 -6.8(4) . . . . ?
C33 C23 C22 N2 171.0(2) . . . . ?
C21 N2 C20 C19 83.8(3) . . . . ?
C21 N2 C22 O15 -169.5(2) . . . . ?
C21 N2 C22 C23 12.7(3) . . . . ?
C21 C25 C26 C32 172.6(2) . . . . ?
C20 N2 C21 O16 -10.6(3) . . . . ?
C20 N2 C21 C25 167.0(2) . . . . ?
C20 N2 C22 O15 15.8(4) . . . . ?
C20 N2 C22 C23 -162.0(2) . . . . ?
C20 C19 C15 N1 176.3(2) . . . . ?
C20 C19 C18 C17 -175.1(3) . . . . ?
C23 C24 C25 C21 7.5(3) . . . . ?
C23 C24 C25 C26 -176.9(2) . . . . ?
C41 N3 C35 C36 94.0(3) . . . . ?
C41 N3 C34 O18 -179.7(2) . . . . ?
C41 N3 C34 C29 -0.1(3) . . . . ?
C41 C31 C32 C26 -177.3(2) . . . . ?
C32 C31 C41 O17 -1.2(4) . . . . ?
C32 C31 C41 N3 177.4(2) . . . . ?
C22 N2 C21 O16 174.7(2) . . . . ?
C22 N2 C21 C25 -7.7(3) . . . . ?
C22 N2 C20 C19 -101.1(3) . . . . ?
C56 C57 C53 N7 1.6(5) . . . . ?
C56 C57 C58 N8 -151.5(3) . . . . ?
C57 C56 C55 C54 -0.1(6) . . . . ?
C53 N7 C54 C55 -2.3(5) . . . . ?
C53 C57 C58 N8 32.0(5) . . . . ?
C26 C25 C21 O16 -0.8(4) . . . . ?
C26 C25 C21 N2 -178.3(2) . . . . ?
C54 N7 C53 C57 0.4(4) . . . . ?
C64 C63 C61 C62 -178.7(3) . . . . ?
C64 C63 C61 C60 4.9(4) . . . . ?
C63 C64 C59 O13 173.8(3) . . . . ?
C63 C64 C59 N8 -6.7(4) . . . . ?
C63 C64 C65 C62 -0.7(5) . . . 5_544 ?
C63 C63 C61 C62 1.5(5) 5_544 . . . ?
C63 C63 C61 C60 -174.9(3) 5_544 . . . ?
C63 C61 C60 O14 176.5(3) . . . . ?
C63 C61 C60 N8 -2.6(4) . . . . ?
C62 C61 C60 O14 0.1(5) . . . . ?
C62 C61 C60 N8 -179.0(3) . . . . ?
C59 N8 C60 O14 176.0(3) . . . . ?
C59 N8 C60 C61 -4.9(5) . . . . ?
C59 N8 C58 C57 -103.7(4) . . . . ?
C59 C64 C63 C63 179.6(3) . . . 5_544 ?
C59 C64 C63 C61 -0.2(4) . . . . ?
C59 C64 C65 C62 -179.4(3) . . . 5_544 ?
C65 C64 C63 C63 0.9(5) . . . 5_544 ?
C65 C64 C63 C61 -178.9(3) . . . . ?
C65 C64 C59 O13 -7.4(5) . . . . ?
C65 C64 C59 N8 172.0(3) . . . . ?
C65 C62 C61 C63 -1.7(5) 5_544 . . . ?
C65 C62 C61 C60 174.7(3) 5_544 . . . ?
C60 N8 C59 O13 -171.1(3) . . . . ?
C60 N8 C59 C64 9.5(4) . . . . ?
C60 N8 C58 C57 78.7(4) . . . . ?
C55 C56 C57 C53 -1.7(5) . . . . ?
C55 C56 C57 C58 -178.5(4) . . . . ?
C58 N8 C59 O13 11.6(5) . . . . ?
C58 N8 C59 C64 -167.9(3) . . . . ?
C58 N8 C60 O14 -6.7(5) . . . . ?
C58 N8 C60 C61 172.4(3) . . . . ?
C58 C57 C53 N7 178.2(3) . . . . ?
C68 N9 C66 O19 1.3(8) . . . . ?
C67 N9 C66 O19 -178.3(5) . . . . ?
