#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:45:51 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127633.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_7127633
loop_
_publ_author_name
'Wang, Yong'
'Wang, Meng-Fan'
'Young, David James'
'Zhu, Hua'
'Hu, Fei-Long'
'Mi, Yan'
'Qin, Zhen'
'Chen, Shu Li'
'Lang, Jian-Ping'
_publ_section_title
;
 Tuning the configuration of the flexible metal-alkene-framework affords
 pure cycloisomers in solid state photodimerization.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1129
_journal_page_last               1132
_journal_paper_doi               10.1039/d0cc06939f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C90 H78 Cd3 N6 O14'
_chemical_formula_weight         1804.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.484(5)
_cell_angle_beta                 100.264(6)
_cell_angle_gamma                96.098(6)
_cell_formula_units_Z            2
_cell_length_a                   11.308(5)
_cell_length_b                   20.365(8)
_cell_length_c                   20.908(9)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.18
_cell_volume                     4363(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23755
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    0.788
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10888
_reflns_number_total             15144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06939f2.cif
_cod_data_source_block           CP1
_cod_depositor_comments
'Adding full bibliography for 7127627--7127633.cif.'
_cod_original_cell_volume        4364(3)
_cod_database_code               7127633
_shelx_shelxl_version_number     2017/1
_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'
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
C1 C 0.0407(12) -0.1095(6) 0.2875(6) 0.081(3) Uani 0.5 1 d . . P . .
C2 C 0.0706(8) -0.0290(3) 0.3347(4) 0.094(4) Uani 0.5 1 d G . P . .
C3 C -0.0086(8) 0.0142(5) 0.3196(5) 0.117(5) Uani 0.5 1 d G . P . .
H3 H -0.077103 -0.005486 0.282536 0.140 Uiso 0.5 1 calc R U P . .
C4 C 0.0147(10) 0.0868(5) 0.3601(6) 0.148(7) Uani 0.5 1 d G . P . .
H4 H -0.038297 0.115649 0.350025 0.177 Uiso 0.5 1 calc R U P . .
C5 C 0.1171(11) 0.1162(3) 0.4155(5) 0.128(6) Uani 0.5 1 d G . P . .
C6 C 0.1962(9) 0.0731(4) 0.4305(4) 0.141(6) Uani 0.5 1 d G . P . .
H6 H 0.264728 0.092738 0.467641 0.170 Uiso 0.5 1 calc R U P . .
C7 C 0.1730(8) 0.0005(4) 0.3901(5) 0.120(5) Uani 0.5 1 d G . P . .
H7 H 0.225924 -0.028398 0.400153 0.144 Uiso 0.5 1 calc R U P . .
C8 C 0.152(2) 0.1973(7) 0.4612(8) 0.171(8) Uani 0.5 1 d . . P . .
H8A H 0.116336 0.207460 0.501116 0.257 Uiso 0.5 1 calc R U P . .
H8B H 0.122761 0.223935 0.433846 0.257 Uiso 0.5 1 calc R U P . .
H8C H 0.239646 0.210579 0.476977 0.257 Uiso 0.5 1 calc R U P . .
C9 C 0.1301(8) -0.0116(4) 0.1689(5) 0.159(4) Uani 1 1 d . . . . .
H9A H 0.042544 -0.023664 0.154316 0.238 Uiso 1 1 calc R U . . .
H9B H 0.159517 -0.038458 0.195998 0.238 Uiso 1 1 calc R U . . .
H9C H 0.164123 -0.022622 0.128220 0.238 Uiso 1 1 calc R U . . .
C10 C 0.1684(7) 0.0680(4) 0.2134(4) 0.119(2) Uani 1 1 d . . . . .
C11 C 0.1013(6) 0.1169(4) 0.2021(3) 0.103(2) Uani 1 1 d . . . . .
H11 H 0.031040 0.101491 0.166025 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1358(5) 0.1875(3) 0.2426(3) 0.0864(16) Uani 1 1 d . . . . .
H12 H 0.091114 0.219758 0.232138 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2365(5) 0.2126(3) 0.2993(3) 0.0800(14) Uani 1 1 d . . . . .
C14 C 0.3046(7) 0.1643(3) 0.3104(4) 0.118(2) Uani 1 1 d . . . . .
H14 H 0.373581 0.179287 0.347262 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2704(8) 0.0929(4) 0.2666(4) 0.132(3) Uani 1 1 d . . . . .
H15 H 0.318963 0.060961 0.273871 0.159 Uiso 1 1 calc R U . . .
C16 C 0.2703(5) 0.2893(3) 0.3448(3) 0.0683(12) Uani 1 1 d . . . . .
C17 C 0.6950(13) 0.1533(5) 0.5580(8) 0.271(8) Uani 1 1 d . . . . .
H17A H 0.679357 0.121967 0.509670 0.406 Uiso 1 1 calc R U . . .
H17B H 0.642650 0.134326 0.581285 0.406 Uiso 1 1 calc R U . . .
H17C H 0.778848 0.157419 0.580315 0.406 Uiso 1 1 calc R U . . .
C18 C 0.6695(9) 0.2276(5) 0.5626(6) 0.150(4) Uani 1 1 d . . . . .
C19 C 0.5824(8) 0.2357(4) 0.5152(5) 0.136(3) Uani 1 1 d . . . . .
H19 H 0.531051 0.195422 0.480704 0.163 Uiso 1 1 calc R U . . .
C20 C 0.5665(6) 0.3023(3) 0.5161(3) 0.0929(17) Uani 1 1 d . . . . .
H20 H 0.505750 0.306283 0.481965 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6397(5) 0.3627(3) 0.5669(3) 0.0714(13) Uani 1 1 d . . . . .
C22 C 0.7283(6) 0.3548(4) 0.6181(4) 0.114(2) Uani 1 1 d . . . . .
H22 H 0.775216 0.394720 0.655303 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7458(9) 0.2867(6) 0.6129(6) 0.155(4) Uani 1 1 d . . . . .
H23 H 0.810238 0.281236 0.644044 0.186 Uiso 1 1 calc R U . . .
C24 C 0.6291(4) 0.4337(3) 0.5652(2) 0.0598(11) Uani 1 1 d . . . . .
C25 C 0.4940(4) 0.4436(3) 0.2999(2) 0.0669(12) Uani 1 1 d . . . . .
H25 H 0.444673 0.477791 0.302877 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5549(4) 0.4265(2) 0.2460(2) 0.0667(12) Uani 1 1 d . . . . .
H26 H 0.546718 0.449005 0.214005 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6281(4) 0.3753(2) 0.2406(2) 0.0565(10) Uani 1 1 d . . . . .
C28 C 0.6361(5) 0.3447(3) 0.2895(3) 0.0748(13) Uani 1 1 d . . . . .
H28 H 0.683618 0.309820 0.287512 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5733(5) 0.3659(3) 0.3415(3) 0.0740(13) Uani 1 1 d . . . . .
H29 H 0.581401 0.345031 0.374788 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6963(4) 0.3523(2) 0.1847(2) 0.0631(11) Uani 1 1 d . . . . .
H30 H 0.732903 0.312861 0.181984 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7112(4) 0.3805(2) 0.1390(2) 0.0587(11) Uani 1 1 d . . . . .
H31 H 0.676571 0.420519 0.141488 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7779(4) 0.3545(2) 0.0842(2) 0.0501(9) Uani 1 1 d . . . . .
C33 C 0.8323(4) 0.2940(2) 0.0723(2) 0.0535(10) Uani 1 1 d . . . . .
H33 H 0.827063 0.267532 0.100325 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8943(3) 0.27337(19) 0.0187(2) 0.0487(9) Uani 1 1 d . . . . .
C35 C 0.8966(4) 0.3135(2) -0.0229(2) 0.0500(9) Uani 1 1 d . . . . .
H35 H 0.934144 0.298565 -0.060315 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7915(4) 0.3919(2) 0.0404(2) 0.0515(9) Uani 1 1 d . . . . .
H36 H 0.758787 0.433274 0.048413 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9586(4) 0.2130(2) 0.0104(2) 0.0623(11) Uani 1 1 d . . . . .
H37 H 0.942432 0.185843 0.036577 0.075 Uiso 1 1 calc R U . . .
C38 C 1.0335(4) 0.1932(2) -0.0279(3) 0.0661(12) Uani 1 1 d . . . . .
H38 H 1.045728 0.218473 -0.056261 0.079 Uiso 1 1 calc R U . . .
C39 C 1.1045(4) 0.1344(2) -0.0334(2) 0.0623(11) Uani 1 1 d . . . . .
C40 C 1.1663(5) 0.1141(3) -0.0844(3) 0.0855(16) Uani 1 1 d . . . . .
H40 H 1.164385 0.136005 -0.116748 0.103 Uiso 1 1 calc R U . . .
C41 C 1.2323(5) 0.0604(3) -0.0880(3) 0.0923(17) Uani 1 1 d . . . . .
H41 H 1.276238 0.048056 -0.122776 0.111 Uiso 1 1 calc R U . . .
C42 C 1.1773(6) 0.0453(3) 0.0043(3) 0.0949(18) Uani 1 1 d . . . . .
H42 H 1.179706 0.022305 0.035731 0.114 Uiso 1 1 calc R U . . .
C43 C 1.1097(5) 0.1001(3) 0.0119(3) 0.0863(16) Uani 1 1 d . . . . .
H43 H 1.068327 0.112862 0.047793 0.104 Uiso 1 1 calc R U . . .
C44 C 1.1084(4) 0.4060(2) -0.0715(2) 0.0488(9) Uani 1 1 d . . . . .
C45 C 1.2173(4) 0.3703(2) -0.0738(2) 0.0511(9) Uani 1 1 d . . . . .
C46 C 1.3290(4) 0.4049(2) -0.0299(2) 0.0607(11) Uani 1 1 d . . . . .
H46 H 1.337170 0.450406 0.003844 0.073 Uiso 1 1 calc R U . . .
C47 C 1.4302(4) 0.3717(3) -0.0359(3) 0.0697(12) Uani 1 1 d . . . . .
H47 H 1.505692 0.395823 -0.006215 0.084 Uiso 1 1 calc R U . . .
C48 C 1.4219(4) 0.3045(3) -0.0844(3) 0.0692(12) Uani 1 1 d . . . . .
C49 C 1.3093(5) 0.2691(2) -0.1273(3) 0.0688(13) Uani 1 1 d . . . . .
H49 H 1.301492 0.223089 -0.160058 0.083 Uiso 1 1 calc R U . . .
C50 C 1.2063(4) 0.3013(2) -0.1224(2) 0.0583(10) Uani 1 1 d . . . . .
H50 H 1.130495 0.276777 -0.151493 0.070 Uiso 1 1 calc R U . . .
C51 C 1.5319(5) 0.2674(3) -0.0937(4) 0.1001(19) Uani 1 1 d . . . . .
H51A H 1.578657 0.286013 -0.119640 0.150 Uiso 1 1 calc R U . . .
H51B H 1.503851 0.217037 -0.118858 0.150 Uiso 1 1 calc R U . . .
H51C H 1.582185 0.275718 -0.048489 0.150 Uiso 1 1 calc R U . . .
C52 C 0.6384(4) 0.3943(3) -0.1659(3) 0.0684(12) Uani 1 1 d . . . . .
C53 C 0.5121(5) 0.3698(3) -0.2106(3) 0.0769(14) Uani 1 1 d . . . . .
C54 C 0.4186(5) 0.4044(3) -0.1886(3) 0.0782(14) Uani 1 1 d . . . . .
H54 H 0.437636 0.445543 -0.148080 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3007(6) 0.3800(4) -0.2244(4) 0.103(2) Uani 1 1 d . . . . .
H55 H 0.240641 0.405209 -0.209065 0.123 Uiso 1 1 calc R U . . .
C56 C 0.2687(7) 0.3182(5) -0.2834(5) 0.121(3) Uani 1 1 d . . . . .
C57 C 0.3590(8) 0.2842(5) -0.3086(4) 0.147(3) Uani 1 1 d . . . . .
H57 H 0.338760 0.243327 -0.349355 0.177 Uiso 1 1 calc R U . . .
C58 C 0.4839(6) 0.3114(4) -0.2722(3) 0.116(2) Uani 1 1 d . . . . .
H58 H 0.545550 0.289630 -0.290066 0.139 Uiso 1 1 calc R U . . .
C59 C 0.1334(6) 0.2838(6) -0.3224(5) 0.175(4) Uani 1 1 d . . . . .
H59A H 0.092876 0.318331 -0.334549 0.262 Uiso 1 1 calc R U . . .
H59B H 0.092687 0.268129 -0.292306 0.262 Uiso 1 1 calc R U . . .
H59C H 0.131279 0.243745 -0.364261 0.262 Uiso 1 1 calc R U . . .
C60 C 1.1893(5) 0.4933(3) -0.4781(3) 0.0909(17) Uani 1 1 d . . . . .
H60 H 1.173515 0.516429 -0.509115 0.109 Uiso 1 1 calc R U . . .
C61 C 1.1323(5) 0.5087(3) -0.4187(4) 0.101(2) Uani 1 1 d . . . . .
H61 H 1.082347 0.542756 -0.410186 0.121 Uiso 1 1 calc R U . . .
C62 C 1.1539(6) 0.4717(3) -0.3755(3) 0.0807(15) Uani 1 1 d . . . . .
C63 C 1.2263(6) 0.4269(4) -0.3878(3) 0.104(2) Uani 1 1 d . . . . .
H63 H 1.241527 0.401500 -0.358864 0.125 Uiso 1 1 calc R U . . .
C64 C 1.2807(5) 0.4160(3) -0.4420(3) 0.0886(16) Uani 1 1 d . . . . .
H64 H 1.335015 0.384279 -0.447353 0.106 Uiso 1 1 calc R U . . .
C65 C 1.0930(6) 0.4858(4) -0.3141(3) 0.1017(19) Uani 1 1 d . . . . .
H65 H 1.119318 0.463478 -0.283628 0.122 Uiso 1 1 calc R U . . .
C66 C 1.0171(5) 0.5208(3) -0.2983(3) 0.0842(16) Uani 1 1 d . . . . .
H66 H 0.990312 0.542383 -0.329406 0.101 Uiso 1 1 calc R U . . .
C67 C 0.9608(4) 0.4998(2) -0.1939(2) 0.0548(10) Uani 1 1 d . . . . .
H67 H 1.003588 0.462220 -0.201848 0.066 Uiso 1 1 calc R U . . .
C68 C 0.9572(4) 0.5363(2) -0.2380(2) 0.0558(10) Uani 1 1 d . . . . .
C69 C 0.8907(4) 0.5912(2) -0.2265(2) 0.0586(11) Uani 1 1 d . . . . .
H69 H 0.883337 0.615595 -0.256764 0.070 Uiso 1 1 calc R U . . .
C70 C 0.8358(4) 0.6097(2) -0.1709(2) 0.0541(10) Uani 1 1 d . . . . .
C71 C 0.8447(4) 0.5692(2) -0.1298(2) 0.0580(10) Uani 1 1 d . . . . .
H71 H 0.805566 0.580233 -0.092789 0.070 Uiso 1 1 calc R U . . .
C72 C 0.7637(4) 0.6666(3) -0.1612(3) 0.0748(13) Uani 1 1 d . . . . .
H72 H 0.757591 0.687499 -0.194402 0.090 Uiso 1 1 calc R U . . .
C73 C 0.7109(5) 0.6896(3) -0.1145(3) 0.0778(14) Uani 1 1 d . . . . .
H73 H 0.720084 0.669666 -0.080525 0.093 Uiso 1 1 calc R U . . .
C74 C 0.6307(5) 0.7475(3) -0.1044(3) 0.0753(14) Uani 1 1 d . . . . .
C75 C 0.6177(5) 0.7845(3) -0.1468(3) 0.0888(17) Uani 1 1 d . . . . .
H75 H 0.656214 0.774800 -0.184021 0.107 Uiso 1 1 calc R U . . .
C76 C 0.5429(5) 0.8399(3) -0.1341(3) 0.0922(17) Uani 1 1 d . . . . .
H76 H 0.535469 0.866578 -0.162178 0.111 Uiso 1 1 calc R U . . .
C77 C 0.5013(6) 0.8121(3) -0.0448(3) 0.0890(16) Uani 1 1 d . . . . .
H77 H 0.459025 0.818771 -0.009406 0.107 Uiso 1 1 calc R U . . .
C78 C 0.5745(6) 0.7616(3) -0.0536(3) 0.1018(19) Uani 1 1 d . . . . .
H78 H 0.583762 0.737504 -0.023120 0.122 Uiso 1 1 calc R U . . .
C79 C 0.4022(5) 0.9435(2) 0.0762(3) 0.0658(12) Uani 1 1 d . . . . .
C80 C 0.4256(6) 0.9375(3) 0.1455(3) 0.0795(14) Uani 1 1 d . . . . .
C81 C 0.3512(7) 0.8869(3) 0.1577(4) 0.108(2) Uani 1 1 d . . . . .
H81 H 0.284473 0.857374 0.122636 0.130 Uiso 1 1 calc R U . . .
C82 C 0.3759(12) 0.8802(6) 0.2216(6) 0.160(4) Uani 1 1 d . . . . .
H82 H 0.325081 0.846010 0.229228 0.192 Uiso 1 1 calc R U . . .
C83 C 0.4717(14) 0.9217(7) 0.2736(5) 0.171(5) Uani 1 1 d . . . . .
C84 C 0.5476(9) 0.9741(5) 0.2626(4) 0.152(3) Uani 1 1 d . . . . .
H84 H 0.613629 1.003591 0.298139 0.182 Uiso 1 1 calc R U . . .
C85 C 0.5229(7) 0.9813(4) 0.1980(3) 0.108(2) Uani 1 1 d . . . . .
H85 H 0.572525 1.015879 0.190339 0.130 Uiso 1 1 calc R U . . .
C86 C 0.5054(14) 0.9160(7) 0.3474(6) 0.262(7) Uani 1 1 d . . . . .
H86A H 0.442797 0.930026 0.372161 0.393 Uiso 1 1 calc R U . . .
H86B H 0.582078 0.946826 0.373763 0.393 Uiso 1 1 calc R U . . .
H86C H 0.512003 0.867686 0.341351 0.393 Uiso 1 1 calc R U . . .
C87 C 0.2212(5) 0.8422(3) -0.1940(3) 0.0753(14) Uani 1 1 d . . . . .
C88 C 0.1841(5) 0.7984(3) -0.2715(3) 0.0748(13) Uani 1 1 d . . . . .
C89 C 0.0914(5) 0.7380(3) -0.2983(4) 0.0907(17) Uani 1 1 d . . . . .
H89 H 0.053640 0.724409 -0.267645 0.109 Uiso 1 1 calc R U . . .
C90 C 0.0554(6) 0.6984(3) -0.3691(4) 0.105(2) Uani 1 1 d . . . . .
H90 H -0.008472 0.659555 -0.385980 0.126 Uiso 1 1 calc R U . . .
C91 C 0.1133(7) 0.7157(4) -0.4155(4) 0.113(2) Uani 1 1 d . . . . .
C92 C 0.2089(7) 0.7741(4) -0.3891(3) 0.117(2) Uani 1 1 d . . . . .
H92 H 0.250989 0.785226 -0.419367 0.140 Uiso 1 1 calc R U . . .
C93 C 0.2421(6) 0.8161(3) -0.3172(3) 0.0975(18) Uani 1 1 d . . . . .
H93 H 0.303543 0.856212 -0.300320 0.117 Uiso 1 1 calc R U . . .
C94 C 0.0743(8) 0.6724(4) -0.4958(4) 0.155(3) Uani 1 1 d . . . . .
H94A H 0.130970 0.688845 -0.518434 0.233 Uiso 1 1 calc R U . . .
H94B H -0.006166 0.678645 -0.513748 0.233 Uiso 1 1 calc R U . . .
H94C H 0.073902 0.622745 -0.504849 0.233 Uiso 1 1 calc R U . . .
Cd1 Cd 0.86792(3) 0.43985(2) -0.08167(2) 0.05423(11) Uani 1 1 d . . . . .
Cd2 Cd 0.37560(3) 0.42785(2) 0.42615(2) 0.05684(11) Uani 1 1 d . . . . .
Cd3 Cd 0.35402(3) 0.93475(2) -0.06124(2) 0.06139(11) Uani 1 1 d . . . . .
N1 N 0.4860(4) 0.85176(19) -0.0823(2) 0.0675(10) Uani 1 1 d . . . . .
N2 N 1.2377(4) 0.0250(2) -0.0455(2) 0.0688(10) Uani 1 1 d . . . . .
N3 N 1.2632(3) 0.4469(2) -0.48812(18) 0.0650(10) Uani 1 1 d . . . . .
N4 N 0.5018(3) 0.4143(2) 0.34716(18) 0.0621(9) Uani 1 1 d . . . . .
N5 N 0.8483(3) 0.37207(17) -0.01224(16) 0.0498(8) Uani 1 1 d . . . . .
N6 N 0.9059(3) 0.51540(17) -0.13984(17) 0.0537(8) Uani 1 1 d . . . . .
O1 O 0.5459(3) 0.44071(16) 0.52061(15) 0.0656(8) Uani 1 1 d . . . . .
O2 O 0.7039(3) 0.48706(19) 0.60989(17) 0.0734(9) Uani 1 1 d . . . . .
O3 O 0.3530(4) 0.30811(19) 0.39999(19) 0.0931(11) Uani 1 1 d . . . . .
O4 O 0.2200(3) 0.33301(19) 0.32730(19) 0.0827(10) Uani 1 1 d . . . . .
O5 O 0.2905(4) 0.90151(19) -0.17726(18) 0.0854(10) Uani 1 1 d . . . . .
O6 O 0.1865(4) 0.8200(2) -0.1516(2) 0.0954(11) Uani 1 1 d . . . . .
O7 O 0.3078(3) 0.90601(19) 0.0303(2) 0.0817(10) Uani 1 1 d . . . . .
O8 O 0.4775(3) 0.98420(16) 0.06261(16) 0.0689(8) Uani 1 1 d . . . . .
O9 O 1.0165(3) 0.37827(16) -0.12100(16) 0.0652(8) Uani 1 1 d . . . . .
O10 O 1.1093(3) 0.46146(15) -0.02111(15) 0.0655(8) Uani 1 1 d . . . . .
O11 O 0.7209(3) 0.3596(2) -0.18537(19) 0.0883(10) Uani 1 1 d . . . . .
O12 O 0.6613(3) 0.44676(18) -0.10999(17) 0.0765(9) Uani 1 1 d . . . . .
O13 O 0.1279(8) -0.1394(4) 0.3077(4) 0.111(3) Uani 0.5 1 d . . P . .
H13 H 0.113427 -0.182037 0.283260 0.167 Uiso 0.5 1 calc R U P . .
O14 O -0.0390(8) -0.1379(4) 0.2404(4) 0.108(3) Uani 0.5 1 d . . P . .
O15 O 0.1278(6) 0.7343(3) 0.2305(3) 0.225(4) Uani 1 1 d . . . . .
H15C H 0.067005 0.706357 0.199008 0.270 Uiso 1 1 d R U . . .
H15D H 0.189995 0.714557 0.226068 0.270 Uiso 1 1 d 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'
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'
Cd Cd -0.8075 1.2024 '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
O14 C1 O13 124.5(11) . . ?
O14 C1 C2 127.0(10) . . ?
O13 C1 C2 108.3(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.9(7) . . ?
C7 C2 C1 122.1(7) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 116.8(10) . . ?
C4 C5 C8 123.1(10) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C15 C10 C11 117.5(6) . . ?
C15 C10 C9 120.8(8) . . ?
C11 C10 C9 121.7(7) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 121.4(6) . . ?
C14 C13 C12 117.7(5) . . ?
C14 C13 C16 121.3(5) . . ?
C12 C13 C16 121.0(5) . . ?
C13 C14 C15 119.7(6) . . ?
C10 C15 C14 122.4(7) . . ?
O4 C16 O3 121.6(5) . . ?
O4 C16 C13 119.9(5) . . ?
O3 C16 C13 118.5(5) . . ?
O4 C16 Cd2 66.3(3) . . ?
O3 C16 Cd2 55.8(3) . . ?
C13 C16 Cd2 169.4(4) . . ?
C19 C18 C23 119.2(7) . . ?
C19 C18 C17 121.9(11) . . ?
C23 C18 C17 118.6(9) . . ?
C18 C19 C20 121.7(8) . . ?
C21 C20 C19 120.5(6) . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 C24 120.7(5) . . ?
C22 C21 C24 121.0(5) . . ?
C21 C22 C23 119.3(7) . . ?
C18 C23 C22 120.8(7) . . ?
O1 C24 O2 120.8(4) . . ?
O1 C24 C21 120.7(5) . . ?
O2 C24 C21 118.5(4) . . ?
N4 C25 C26 124.0(5) . . ?
C25 C26 C27 118.7(4) . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 C30 119.1(4) . . ?
C26 C27 C30 123.4(4) . . ?
C27 C28 C29 119.5(5) . . ?
N4 C29 C28 123.9(5) . . ?
C31 C30 C27 127.8(4) . . ?
C30 C31 C32 125.3(4) . . ?
C36 C32 C33 116.3(4) . . ?
C36 C32 C31 119.4(4) . . ?
C33 C32 C31 124.4(4) . . ?
C34 C33 C32 120.2(4) . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C37 122.8(4) . . ?
C33 C34 C37 119.5(4) . . ?
N5 C35 C34 123.8(3) . . ?
N5 C36 C32 124.3(4) . . ?
C38 C37 C34 128.3(4) . . ?
C37 C38 C39 128.4(5) . . ?
C40 C39 C43 117.9(5) . . ?
C40 C39 C38 120.0(4) . . ?
C43 C39 C38 122.1(4) . . ?
C39 C40 C41 119.0(5) . . ?
N2 C41 C40 124.6(5) . . ?
N2 C42 C43 122.8(5) . . ?
C39 C43 C42 119.8(5) . . ?
O9 C44 O10 121.1(4) . . ?
O9 C44 C45 118.2(4) . . ?
O10 C44 C45 120.7(4) . . ?
C46 C45 C50 119.2(4) . . ?
C46 C45 C44 121.2(4) . . ?
C50 C45 C44 119.6(4) . . ?
C45 C46 C47 119.7(4) . . ?
C48 C47 C46 122.0(5) . . ?
C47 C48 C49 118.3(4) . . ?
C47 C48 C51 123.2(5) . . ?
C49 C48 C51 118.4(5) . . ?
C48 C49 C50 120.8(4) . . ?
C45 C50 C49 119.9(4) . . ?
O12 C52 O11 121.0(5) . . ?
O12 C52 C53 120.1(5) . . ?
O11 C52 C53 118.8(5) . . ?
O12 C52 Cd1 58.9(2) . . ?
O11 C52 Cd1 62.1(3) . . ?
C53 C52 Cd1 178.8(4) . . ?
C58 C53 C54 118.6(5) . . ?
C58 C53 C52 121.3(5) . . ?
C54 C53 C52 120.0(5) . . ?
C55 C54 C53 121.8(6) . . ?
C54 C55 C56 120.7(7) . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 C59 122.7(8) . . ?
C57 C56 C59 118.1(9) . . ?
C56 C57 C58 120.1(7) . . ?
C53 C58 C57 119.3(7) . . ?
N3 C60 C61 120.3(6) . . ?
C62 C61 C60 118.4(5) . . ?
C63 C62 C61 118.7(6) . . ?
C63 C62 C65 122.1(6) . . ?
C61 C62 C65 119.2(6) . . ?
C62 C63 C64 121.1(7) . . ?
N3 C64 C63 125.1(6) . . ?
C66 C65 C62 130.8(7) . . ?
C65 C66 C68 131.8(7) . . ?
N6 C67 C68 123.5(4) . . ?
C67 C68 C69 117.6(4) . . ?
C67 C68 C66 125.0(4) . . ?
C69 C68 C66 117.4(4) . . ?
C70 C69 C68 120.6(4) . . ?
C69 C70 C71 117.1(4) . . ?
C69 C70 C72 119.4(4) . . ?
C71 C70 C72 123.3(4) . . ?
N6 C71 C70 124.0(4) . . ?
C73 C72 C70 127.3(5) . . ?
C72 C73 C74 128.4(5) . . ?
C78 C74 C75 118.7(5) . . ?
C78 C74 C73 119.6(5) . . ?
C75 C74 C73 121.8(5) . . ?
C74 C75 C76 119.7(5) . . ?
N1 C76 C75 119.6(5) . . ?
N1 C77 C78 125.3(6) . . ?
C74 C78 C77 120.0(6) . . ?
O7 C79 O8 120.7(5) . . ?
O7 C79 C80 119.0(5) . . ?
O8 C79 C80 120.2(5) . . ?
C85 C80 C81 119.5(6) . . ?
C85 C80 C79 120.3(5) . . ?
C81 C80 C79 120.2(6) . . ?
C82 C81 C80 119.9(8) . . ?
C83 C82 C81 121.9(9) . . ?
C82 C83 C84 119.2(9) . . ?
C82 C83 C86 124.2(12) . . ?
C84 C83 C86 116.6(12) . . ?
C85 C84 C83 119.2(9) . . ?
C80 C85 C84 120.4(7) . . ?
O6 C87 O5 124.2(5) . . ?
O6 C87 C88 121.0(5) . . ?
O5 C87 C88 114.8(5) . . ?
C93 C88 C89 118.8(5) . . ?
C93 C88 C87 120.6(5) . . ?
C89 C88 C87 120.6(5) . . ?
C90 C89 C88 121.0(6) . . ?
C89 C90 C91 120.7(6) . . ?
C90 C91 C92 118.7(6) . . ?
C90 C91 C94 121.9(7) . . ?
C92 C91 C94 119.4(7) . . ?
C91 C92 C93 120.5(6) . . ?
C88 C93 C92 120.2(6) . . ?
O9 Cd1 N6 90.96(11) . . ?
O9 Cd1 O10 127.67(11) . 2_765 ?
N6 Cd1 O10 89.52(11) . 2_765 ?
O9 Cd1 O12 143.75(12) . . ?
N6 Cd1 O12 87.60(12) . . ?
O10 Cd1 O12 88.55(11) 2_765 . ?
O9 Cd1 N5 88.37(11) . . ?
N6 Cd1 N5 173.40(11) . . ?
O10 Cd1 N5 85.70(11) 2_765 . ?
O12 Cd1 N5 96.80(12) . . ?
O9 Cd1 O11 89.05(12) . . ?
N6 Cd1 O11 89.67(13) . . ?
O10 Cd1 O11 143.28(11) 2_765 . ?
O12 Cd1 O11 54.74(11) . . ?
N5 Cd1 O11 96.88(13) . . ?
O9 Cd1 C52 116.78(14) . . ?
N6 Cd1 C52 88.25(13) . . ?
O10 Cd1 C52 115.54(14) 2_765 . ?
O12 Cd1 C52 26.99(12) . . ?
N5 Cd1 C52 97.91(13) . . ?
O11 Cd1 C52 27.75(13) . . ?
O3 Cd2 O2 142.63(13) . 2_666 ?
O3 Cd2 N3 93.87(15) . 1_456 ?
O2 Cd2 N3 91.42(13) 2_666 1_456 ?
O3 Cd2 N4 88.12(14) . . ?
O2 Cd2 N4 89.46(13) 2_666 . ?
N3 Cd2 N4 175.47(13) 1_456 . ?
O3 Cd2 O1 86.79(12) . . ?
O2 Cd2 O1 130.56(11) 2_666 . ?
N3 Cd2 O1 84.39(12) 1_456 . ?
N4 Cd2 O1 91.66(12) . . ?
O3 Cd2 O1 163.41(12) . 2_666 ?
O2 Cd2 O1 53.85(11) 2_666 2_666 ?
N3 Cd2 O1 86.38(12) 1_456 2_666 ?
N4 Cd2 O1 90.55(12) . 2_666 ?
O1 Cd2 O1 76.71(11) . 2_666 ?
O3 Cd2 O4 53.70(12) . . ?
O2 Cd2 O4 88.93(13) 2_666 . ?
N3 Cd2 O4 98.08(13) 1_456 . ?
N4 Cd2 O4 86.38(12) . . ?
O1 Cd2 O4 140.48(11) . . ?
O1 Cd2 O4 142.70(11) 2_666 . ?
O3 Cd2 C16 27.16(13) . . ?
O2 Cd2 C16 115.52(15) 2_666 . ?
N3 Cd2 C16 98.72(14) 1_456 . ?
N4 Cd2 C16 84.90(13) . . ?
O1 Cd2 C16 113.81(14) . . ?
O1 Cd2 C16 168.59(13) 2_666 . ?
O4 Cd2 C16 26.69(12) . . ?
O5 Cd3 O7 140.34(14) . . ?
O5 Cd3 N2 89.35(14) . 1_465 ?
O7 Cd3 N2 94.47(14) . 1_465 ?
O5 Cd3 N1 88.16(14) . . ?
O7 Cd3 N1 91.51(13) . . ?
N2 Cd3 N1 173.16(14) 1_465 . ?
O5 Cd3 O8 89.36(13) . 2_675 ?
O7 Cd3 O8 130.10(13) . 2_675 ?
N2 Cd3 O8 89.11(13) 1_465 2_675 ?
N1 Cd3 O8 84.48(12) . 2_675 ?
O5 Cd3 O8 164.66(12) . . ?
O7 Cd3 O8 54.02(12) . . ?
N2 Cd3 O8 95.11(12) 1_465 . ?
N1 Cd3 O8 85.71(12) . . ?
O8 Cd3 O8 76.08(11) 2_675 . ?
C77 N1 C76 116.7(5) . . ?
C77 N1 Cd3 120.9(3) . . ?
C76 N1 Cd3 122.4(4) . . ?
C42 N2 C41 115.9(4) . . ?
C42 N2 Cd3 124.9(3) . 1_645 ?
C41 N2 Cd3 119.2(3) . 1_645 ?
C60 N3 C64 116.3(5) . . ?
C60 N3 Cd2 122.9(3) . 1_654 ?
C64 N3 Cd2 120.5(4) . 1_654 ?
C25 N4 C29 116.5(4) . . ?
C25 N4 Cd2 124.2(3) . . ?
C29 N4 Cd2 118.5(3) . . ?
C35 N5 C36 117.6(3) . . ?
C35 N5 Cd1 120.9(2) . . ?
C36 N5 Cd1 121.4(3) . . ?
C71 N6 C67 117.2(3) . . ?
C71 N6 Cd1 116.6(3) . . ?
C67 N6 Cd1 124.4(3) . . ?
C24 O1 Cd2 168.2(3) . . ?
C24 O1 Cd2 88.5(3) . 2_666 ?
Cd2 O1 Cd2 103.29(11) . 2_666 ?
C24 O2 Cd2 96.9(3) . 2_666 ?
C16 O3 Cd2 97.1(3) . . ?
C16 O4 Cd2 87.1(3) . . ?
C87 O5 Cd3 102.0(3) . . ?
C79 O7 Cd3 96.8(3) . . ?
C79 O8 Cd3 167.7(3) . 2_675 ?
C79 O8 Cd3 88.1(3) . . ?
Cd3 O8 Cd3 103.92(11) 2_675 . ?
C44 O9 Cd1 103.8(2) . . ?
C44 O10 Cd1 172.1(3) . 2_765 ?
C52 O11 Cd1 90.1(3) . . ?
C52 O12 Cd1 94.1(3) . . ?
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
C1 O14 1.136(12) . ?
C1 O13 1.294(13) . ?
C1 C2 1.553(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.556(15) . ?
C6 C7 1.3900 . ?
C9 C10 1.528(9) . ?
C10 C15 1.359(9) . ?
C10 C11 1.374(9) . ?
C11 C12 1.359(8) . ?
C12 C13 1.391(7) . ?
C13 C14 1.369(8) . ?
C13 C16 1.480(7) . ?
C14 C15 1.387(9) . ?
C16 O4 1.230(6) . ?
C16 O3 1.258(6) . ?
C16 Cd2 2.735(5) . ?
C17 C18 1.543(11) . ?
C18 C19 1.333(11) . ?
C18 C23 1.367(12) . ?
C19 C20 1.383(8) . ?
C20 C21 1.371(7) . ?
C21 C22 1.396(7) . ?
C21 C24 1.475(7) . ?
C22 C23 1.393(10) . ?
C24 O1 1.258(5) . ?
C24 O2 1.259(5) . ?
C25 N4 1.316(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.367(6) . ?
C27 C30 1.481(6) . ?
C28 C29 1.373(6) . ?
C29 N4 1.328(6) . ?
C30 C31 1.302(6) . ?
C31 C32 1.460(5) . ?
C32 C36 1.398(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.391(5) . ?
C34 C35 1.388(5) . ?
C34 C37 1.469(6) . ?
C35 N5 1.330(5) . ?
C36 N5 1.334(5) . ?
C37 C38 1.268(6) . ?
C38 C39 1.493(6) . ?
C39 C40 1.348(6) . ?
C39 C43 1.356(7) . ?
C40 C41 1.377(7) . ?
C41 N2 1.323(6) . ?
C42 N2 1.316(6) . ?
C42 C43 1.397(7) . ?
C44 O9 1.246(5) . ?
C44 O10 1.244(5) . ?
C44 C45 1.495(5) . ?
C45 C46 1.371(6) . ?
C45 C50 1.393(6) . ?
C46 C47 1.393(6) . ?
C47 C48 1.369(7) . ?
C48 C49 1.376(7) . ?
C48 C51 1.530(6) . ?
C49 C50 1.399(6) . ?
C52 O12 1.239(6) . ?
C52 O11 1.268(6) . ?
C52 C53 1.487(7) . ?
C52 Cd1 2.723(5) . ?
C53 C58 1.371(8) . ?
C53 C54 1.389(7) . ?
C54 C55 1.352(8) . ?
C55 C56 1.376(10) . ?
C56 C57 1.374(11) . ?
C56 C59 1.557(10) . ?
C57 C58 1.427(9) . ?
C60 N3 1.314(6) . ?
C60 C61 1.454(8) . ?
C61 C62 1.371(8) . ?
C62 C63 1.279(8) . ?
C62 C65 1.518(8) . ?
C63 C64 1.347(7) . ?
C64 N3 1.322(6) . ?
C65 C66 1.191(8) . ?
C66 C68 1.490(6) . ?
C67 N6 1.344(5) . ?
C67 C68 1.371(6) . ?
C68 C69 1.388(6) . ?
C69 C70 1.370(6) . ?
C70 C71 1.384(6) . ?
C70 C72 1.465(6) . ?
C71 N6 1.333(5) . ?
C72 C73 1.213(7) . ?
C73 C74 1.543(7) . ?
C74 C78 1.296(7) . ?
C74 C75 1.351(7) . ?
C75 C76 1.459(8) . ?
C76 N1 1.320(6) . ?
C77 N1 1.312(6) . ?
C77 C78 1.370(7) . ?
C79 O7 1.261(6) . ?
C79 O8 1.262(5) . ?
C79 C80 1.477(7) . ?
C80 C85 1.373(9) . ?
C80 C81 1.384(8) . ?
C81 C82 1.373(11) . ?
C82 C83 1.345(14) . ?
C83 C84 1.406(13) . ?
C83 C86 1.570(12) . ?
C84 C85 1.392(9) . ?
C87 O6 1.229(6) . ?
C87 O5 1.265(6) . ?
C87 C88 1.505(7) . ?
C88 C93 1.373(8) . ?
C88 C89 1.400(7) . ?
C89 C90 1.374(8) . ?
C90 C91 1.383(9) . ?
C91 C92 1.393(9) . ?
C91 C94 1.551(9) . ?
C92 C93 1.401(8) . ?
Cd1 O9 2.300(3) . ?
Cd1 N6 2.321(3) . ?
Cd1 O10 2.323(3) 2_765 ?
Cd1 O12 2.337(3) . ?
Cd1 N5 2.348(3) . ?
Cd1 O11 2.407(4) . ?
Cd2 O3 2.279(4) . ?
Cd2 O2 2.320(3) 2_666 ?
Cd2 N3 2.326(4) 1_456 ?
Cd2 N4 2.333(3) . ?
Cd2 O1 2.419(3) . ?
Cd2 O1 2.500(3) 2_666 ?
Cd2 O4 2.507(4) . ?
Cd3 O5 2.233(4) . ?
Cd3 O7 2.315(4) . ?
Cd3 N2 2.337(4) 1_465 ?
Cd3 N1 2.351(4) . ?
Cd3 O8 2.396(3) 2_675 ?
Cd3 O8 2.501(3) . ?
