#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240044.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_7240044
loop_
_publ_author_name
'Zhang, Li-Qing'
'Wang, Xiu-Wen'
'Gu, Lei'
'Yu, Ying-Hui'
'Gao, Jin-Sheng'
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.852(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0826(9)
_cell_length_b                   22.830(2)
_cell_length_c                   11.2518(9)
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.73
_cell_volume                     2534.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX 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  0.0459
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       schistose
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                8422
_reflns_number_total             11480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           Z542
_cod_depositor_comments
'Adding full bibliography for 7240042--7240047.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7240044
_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.
;
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cd1 Cd 0.65649(8) 0.03497(3) 0.10016(6) 0.0372(2) Uani 1 1 d . . . . .
Cd2 Cd 0.51805(8) -0.03520(4) 0.38289(7) 0.0404(2) Uani 1 1 d . . . . .
C1 C 0.3961(16) 0.0182(7) -0.1261(13) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.443444 -0.014813 -0.142303 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2740(16) 0.0326(9) -0.2056(13) 0.074(4) Uani 1 1 d . . . . .
H2A H 0.239406 0.008006 -0.270533 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2082(19) 0.0807(9) -0.1887(16) 0.078(5) Uani 1 1 d . . . . .
H3A H 0.128144 0.090488 -0.242202 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2617(13) 0.1183(7) -0.0859(15) 0.062(4) Uani 1 1 d . . . . .
C5 C 0.195(2) 0.1705(8) -0.0520(19) 0.087(6) Uani 1 1 d . . . . .
H5A H 0.111538 0.180869 -0.098737 0.105 Uiso 1 1 calc R U . . .
C6 C 0.247(2) 0.2032(8) 0.039(2) 0.087(6) Uani 1 1 d . . . . .
H6A H 0.205662 0.238495 0.052120 0.104 Uiso 1 1 calc R U . . .
C7 C 0.3714(14) 0.1842(6) 0.1235(14) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.428(2) 0.2150(7) 0.2304(16) 0.081(5) Uani 1 1 d . . . . .
H8A H 0.383286 0.247866 0.251797 0.097 Uiso 1 1 calc R U . . .
C9 C 0.548(2) 0.1968(7) 0.3040(16) 0.072(5) Uani 1 1 d . . . . .
H9A H 0.589032 0.218097 0.372074 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6037(16) 0.1453(6) 0.2709(12) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.682343 0.131516 0.321414 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4357(13) 0.1335(5) 0.0978(11) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.3813(12) 0.0996(5) -0.0067(11) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.2689(16) -0.0269(9) 0.1443(13) 0.071(4) Uani 1 1 d . . . . .
H13A H 0.314529 -0.058757 0.120356 0.086 Uiso 1 1 calc R U . . .
C14 C 0.148(2) -0.0113(13) 0.0696(18) 0.105(9) Uani 1 1 d . . . . .
H14A H 0.108972 -0.032899 0.001153 0.126 Uiso 1 1 calc R U . . .
C15 C 0.0890(17) 0.0384(14) 0.104(2) 0.111(9) Uani 1 1 d . . . . .
H15A H 0.008326 0.052114 0.056821 0.133 Uiso 1 1 calc R U . . .
C16 C 0.1497(16) 0.0686(9) 0.2098(17) 0.076(5) Uani 1 1 d . . . . .
C17 C 0.0913(17) 0.1210(11) 0.249(2) 0.107(8) Uani 1 1 d . U . . .
H17A H 0.014020 0.136955 0.200438 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1464(18) 0.1475(9) 0.355(2) 0.096(6) Uani 1 1 d . U . . .
H18A H 0.106246 0.180998 0.379152 0.115 Uiso 1 1 calc R U . . .
C19 C 0.2651(17) 0.1245(7) 0.430(2) 0.085(6) Uani 1 1 d . . . . .
C20 C 0.326(2) 0.1514(8) 0.540(3) 0.099(8) Uani 1 1 d . . . . .
H20A H 0.289105 0.185165 0.566285 0.118 Uiso 1 1 calc R U . . .
C21 C 0.439(2) 0.1266(8) 0.605(2) 0.098(7) Uani 1 1 d . . . . .
H21A H 0.477847 0.142135 0.680615 0.118 Uiso 1 1 calc R U . . .
C22 C 0.5011(17) 0.0769(7) 0.5606(16) 0.072(4) Uani 1 1 d . . . . .
H22A H 0.582718 0.062486 0.604784 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3279(13) 0.0745(6) 0.3895(14) 0.057(4) Uani 1 1 d . . . . .
C24 C 0.2668(12) 0.0464(6) 0.2779(12) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.4631(13) -0.1141(5) -0.2923(10) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.3366(14) -0.1276(6) -0.2783(11) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.262813 -0.122635 -0.342347 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3178(16) -0.1489(7) -0.1665(13) 0.062(4) Uani 1 1 d . . . . .
C28 C 0.4263(14) -0.1560(6) -0.0704(11) 0.052(3) Uani 1 1 d . . . . .
H28A H 0.412455 -0.170342 0.003408 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5560(13) -0.1416(6) -0.0842(11) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.5755(14) -0.1200(5) -0.1970(10) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.661650 -0.109902 -0.207734 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4810(15) -0.0900(5) -0.4126(10) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.6555(16) -0.1577(6) 0.1232(10) 0.055(4) Uani 1 1 d . . . . .
H32A H 0.599783 -0.192414 0.128689 0.066 Uiso 1 1 calc R U . . .
C33 C 0.806(2) -0.1672(10) 0.1926(15) 0.101(8) Uani 1 1 d . . . . .
H33A H 0.807801 -0.174342 0.277001 0.152 Uiso 1 1 calc R U . . .
H33B H 0.844037 -0.200302 0.158660 0.152 Uiso 1 1 calc R U . . .
H33C H 0.858453 -0.132881 0.184529 0.152 Uiso 1 1 calc R U . . .
C34 C 0.5996(15) -0.1038(6) 0.1765(10) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.1498(15) -0.1853(6) -0.0598(13) 0.067(4) Uani 1 1 d D U . . .
H35A H 0.208739 -0.167813 0.011520 0.080 Uiso 1 1 calc R U . . .
C36 C 0.0047(18) -0.1666(13) -0.059(3) 0.149(12) Uani 1 1 d D . . . .
H36A H -0.022751 -0.183229 0.010812 0.224 Uiso 1 1 calc R U . . .
H36B H 0.000234 -0.124640 -0.054773 0.224 Uiso 1 1 calc R U . . .
H36C H -0.054616 -0.180119 -0.131402 0.224 Uiso 1 1 calc R U . . .
C37 C 0.181(3) -0.2516(7) -0.058(2) 0.160(12) Uani 1 1 d D U . . .
C38 C 0.8095(11) 0.0839(5) 0.7911(9) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.8519(11) 0.0385(6) 0.7251(9) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.856363 0.000375 0.754995 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8870(12) 0.0500(5) 0.6158(9) 0.040(3) Uani 1 1 d . . . . .
C41 C 0.8839(13) 0.1076(6) 0.5709(11) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.910660 0.115406 0.498201 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8410(12) 0.1522(5) 0.6356(10) 0.040(3) Uani 1 1 d . . . . .
C43 C 0.8055(13) 0.1413(5) 0.7451(10) 0.041(3) Uani 1 1 d . . . . .
H43A H 0.778545 0.172083 0.788914 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7654(12) 0.0708(6) 0.9073(10) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.8263(17) 0.2574(7) 0.6524(16) 0.070(4) Uani 1 1 d . . . . .
H45A H 0.883979 0.252679 0.733241 0.085 Uiso 1 1 calc R U . . .
C46 C 0.879(3) 0.3068(9) 0.590(3) 0.166(16) Uani 1 1 d . . . . .
H46A H 0.874104 0.342314 0.634523 0.248 Uiso 1 1 calc R U . . .
H46B H 0.971428 0.299200 0.585543 0.248 Uiso 1 1 calc R U . . .
H46C H 0.825274 0.310816 0.509374 0.248 Uiso 1 1 calc R U . . .
C47 C 0.690(2) 0.2691(6) 0.6656(17) 0.087(6) Uani 1 1 d . . . . .
C48 C 0.9577(12) 0.0087(6) 0.4398(10) 0.043(3) Uani 1 1 d . . . . .
H48A H 1.015324 0.042894 0.435637 0.052 Uiso 1 1 calc R U . . .
C49 C 1.0326(16) -0.0467(8) 0.4157(13) 0.071(5) Uani 1 1 d . . . . .
H49A H 1.050345 -0.045138 0.335137 0.106 Uiso 1 1 calc R U . . .
H49B H 1.116794 -0.049343 0.473632 0.106 Uiso 1 1 calc R U . . .
H49C H 0.977891 -0.080330 0.423171 0.106 Uiso 1 1 calc R U . . .
C50 C 0.8262(11) 0.0156(5) 0.3486(10) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.4458(10) 0.0499(4) -0.0295(9) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5531(10) 0.1144(4) 0.1728(8) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.3254(11) -0.0011(5) 0.2453(10) 0.055(3) Uani 1 1 d . . . . .
N4 N 0.4429(11) 0.0512(5) 0.4562(10) 0.049(3) Uani 1 1 d . . . . .
O1 O 0.6711(11) -0.1479(5) 0.0005(8) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.5848(12) -0.0568(4) 0.1232(9) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.5720(17) -0.1115(5) 0.2788(10) 0.091(4) Uani 1 1 d . . . . .
O4 O 0.1824(12) -0.1600(8) -0.1611(12) 0.110(6) Uani 1 1 d . . . . .
O5 O 0.186(3) -0.2715(12) -0.159(2) 0.205(11) Uani 1 1 d D U . . .
H5 H 0.118020 -0.262075 -0.208238 0.308 Uiso 1 1 calc R U . . .
O6 O 0.132(3) -0.2713(9) 0.0239(18) 0.216(10) Uani 1 1 d D U . . .
O7 O 0.3801(11) -0.0834(5) -0.4966(9) 0.063(3) Uani 1 1 d . . . . .
O8 O 0.5985(10) -0.0730(5) -0.4241(8) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.8354(11) 0.2056(4) 0.5831(9) 0.063(3) Uani 1 1 d . . . . .
O10 O 0.678(2) 0.3036(11) 0.7485(17) 0.190(12) Uani 1 1 d . . . . .
O11 O 0.5894(14) 0.2542(6) 0.5773(12) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.520529 0.271712 0.584623 0.134 Uiso 1 1 calc R U . . .
O12 O 0.9353(10) 0.0028(4) 0.5619(7) 0.053(2) Uani 1 1 d . . . . .
O13 O 0.8412(8) 0.0273(5) 0.2439(7) 0.057(2) Uani 1 1 d . . . . .
O14 O 0.7154(9) 0.0107(5) 0.3809(10) 0.064(3) Uani 1 1 d . . . . .
O15 O 0.7507(10) 0.0192(4) 0.9340(8) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.7457(11) 0.1117(4) 0.9756(8) 0.061(3) Uani 1 1 d . . . . .
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
O13 Cd1 O2 94.8(4) . . ?
O13 Cd1 O15 99.0(3) . 1_554 ?
O2 Cd1 O15 98.3(4) . 1_554 ?
O13 Cd1 N2 100.2(4) . . ?
O2 Cd1 N2 120.6(4) . . ?
O15 Cd1 N2 134.5(3) 1_554 . ?
O13 Cd1 N1 171.2(4) . . ?
O2 Cd1 N1 86.3(4) . . ?
O15 Cd1 N1 89.4(4) 1_554 . ?
N2 Cd1 N1 72.0(3) . . ?
O13 Cd1 O16 96.8(4) . 1_554 ?
O2 Cd1 O16 150.6(3) . 1_554 ?
O15 Cd1 O16 53.2(3) 1_554 1_554 ?
N2 Cd1 O16 83.7(3) . 1_554 ?
N1 Cd1 O16 86.2(4) . 1_554 ?
O13 Cd1 C44 100.8(3) . 1_554 ?
O2 Cd1 C44 123.9(4) . 1_554 ?
O15 Cd1 C44 26.4(3) 1_554 1_554 ?
N2 Cd1 C44 109.0(4) . 1_554 ?
N1 Cd1 C44 85.6(4) . 1_554 ?
O16 Cd1 C44 27.0(3) 1_554 1_554 ?
O3 Cd2 O14 92.7(5) . . ?
O3 Cd2 O8 97.1(4) . 1_556 ?
O14 Cd2 O8 92.5(4) . 1_556 ?
O3 Cd2 N4 169.3(4) . . ?
O14 Cd2 N4 87.8(4) . . ?
O8 Cd2 N4 93.5(4) 1_556 . ?
O3 Cd2 N3 99.8(5) . . ?
O14 Cd2 N3 116.8(4) . . ?
O8 Cd2 N3 145.1(4) 1_556 . ?
N4 Cd2 N3 70.6(4) . . ?
O3 Cd2 O7 99.8(4) . 1_556 ?
O14 Cd2 O7 146.6(4) . 1_556 ?
O8 Cd2 O7 55.5(3) 1_556 1_556 ?
N4 Cd2 O7 85.4(4) . 1_556 ?
N3 Cd2 O7 91.6(4) . 1_556 ?
O3 Cd2 C31 100.2(4) . 1_556 ?
O14 Cd2 C31 119.9(4) . 1_556 ?
O8 Cd2 C31 28.1(4) 1_556 1_556 ?
N4 Cd2 C31 88.8(4) . 1_556 ?
N3 Cd2 C31 118.1(4) . 1_556 ?
O7 Cd2 C31 27.4(4) 1_556 1_556 ?
N1 C1 C2 122.2(15) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 120.3(15) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.5(14) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 116.9(14) . . ?
C12 C4 C5 117.5(15) . . ?
C3 C4 C5 125.3(15) . . ?
C6 C5 C4 123.5(17) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C7 119.4(16) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C11 C7 C8 118.2(14) . . ?
C11 C7 C6 119.0(14) . . ?
C8 C7 C6 122.8(14) . . ?
C9 C8 C7 120.7(15) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 116.6(15) . . ?
C8 C9 H9A 121.7 . . ?
C10 C9 H9A 121.7 . . ?
N2 C10 C9 124.6(14) . . ?
N2 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N2 C11 C7 121.1(11) . . ?
N2 C11 C12 118.2(11) . . ?
C7 C11 C12 120.7(12) . . ?
N1 C12 C4 121.0(13) . . ?
N1 C12 C11 119.5(11) . . ?
C4 C12 C11 119.5(12) . . ?
N3 C13 C14 126(2) . . ?
N3 C13 H13A 116.9 . . ?
C14 C13 H13A 116.9 . . ?
C15 C14 C13 114.9(19) . . ?
C15 C14 H14A 122.6 . . ?
C13 C14 H14A 122.6 . . ?
C14 C15 C16 120.5(17) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C24 C16 C15 118(2) . . ?
C24 C16 C17 119.8(18) . . ?
C15 C16 C17 122.3(18) . . ?
C18 C17 C16 121.5(16) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 122(2) . . ?
C20 C19 C23 119.6(18) . . ?
C18 C19 C23 119(2) . . ?
C21 C20 C19 117.5(16) . . ?
C21 C20 H20A 121.2 . . ?
C19 C20 H20A 121.2 . . ?
C20 C21 C22 122(2) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
N4 C22 C21 120.6(18) . . ?
N4 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
N4 C23 C19 121.4(16) . . ?
N4 C23 C24 118.4(13) . . ?
C19 C23 C24 120.2(14) . . ?
N3 C24 C16 122.3(15) . . ?
N3 C24 C23 118.3(11) . . ?
C16 C24 C23 119.4(15) . . ?
C26 C25 C30 121.6(11) . . ?
C26 C25 C31 118.5(11) . . ?
C30 C25 C31 119.8(11) . . ?
C25 C26 C27 119.3(13) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C28 C27 C26 120.9(13) . . ?
C28 C27 O4 124.5(12) . . ?
C26 C27 O4 114.5(13) . . ?
C27 C28 C29 119.9(11) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
O1 C29 C28 126.2(11) . . ?
O1 C29 C30 114.4(11) . . ?
C28 C29 C30 119.4(12) . . ?
C25 C30 C29 118.8(12) . . ?
C25 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
O7 C31 O8 121.1(11) . . ?
O7 C31 C25 119.7(12) . . ?
O8 C31 C25 119.1(12) . . ?
O7 C31 Cd2 62.3(6) . 1_554 ?
O8 C31 Cd2 58.8(6) . 1_554 ?
C25 C31 Cd2 173.9(8) . 1_554 ?
O1 C32 C34 111.8(10) . . ?
O1 C32 C33 102.3(13) . . ?
C34 C32 C33 108.2(12) . . ?
O1 C32 H32A 111.4 . . ?
C34 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 O3 123.2(13) . . ?
O2 C34 C32 122.2(11) . . ?
O3 C34 C32 114.6(12) . . ?
O4 C35 C36 106.4(17) . . ?
O4 C35 C37 109.9(15) . . ?
C36 C35 C37 117.7(18) . . ?
O4 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C37 C35 H35A 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 O5 131.5(18) . . ?
O6 C37 C35 105.1(17) . . ?
O5 C37 C35 113(2) . . ?
C39 C38 C43 119.2(10) . . ?
C39 C38 C44 119.7(10) . . ?
C43 C38 C44 121.1(11) . . ?
C40 C39 C38 119.8(11) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
O12 C40 C39 115.1(10) . . ?
O12 C40 C41 124.0(10) . . ?
C39 C40 C41 120.6(10) . . ?
C42 C41 C40 119.3(11) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
O9 C42 C41 115.3(11) . . ?
O9 C42 C43 124.0(11) . . ?
C41 C42 C43 120.7(11) . . ?
C42 C43 C38 120.3(11) . . ?
C42 C43 H43A 119.8 . . ?
C38 C43 H43A 119.8 . . ?
O15 C44 O16 121.4(11) . . ?
O15 C44 C38 118.4(11) . . ?
O16 C44 C38 120.1(11) . . ?
O15 C44 Cd1 55.7(6) . 1_556 ?
O16 C44 Cd1 66.2(7) . 1_556 ?
C38 C44 Cd1 171.2(8) . 1_556 ?
O9 C45 C47 112.3(13) . . ?
O9 C45 C46 107.6(19) . . ?
C47 C45 C46 110.5(17) . . ?
O9 C45 H45A 108.8 . . ?
C47 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 O11 124(2) . . ?
O10 C47 C45 115.8(19) . . ?
O11 C47 C45 118.6(16) . . ?
O12 C48 C50 111.7(10) . . ?
O12 C48 C49 105.8(10) . . ?
C50 C48 C49 111.3(11) . . ?
O12 C48 H48A 109.3 . . ?
C50 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O13 C50 O14 125.6(11) . . ?
O13 C50 C48 113.9(10) . . ?
O14 C50 C48 120.4(11) . . ?
C1 N1 C12 119.9(11) . . ?
C1 N1 Cd1 125.3(9) . . ?
C12 N1 Cd1 114.4(8) . . ?
C10 N2 C11 118.7(11) . . ?
C10 N2 Cd1 125.9(9) . . ?
C11 N2 Cd1 115.0(7) . . ?
C13 N3 C24 118.2(13) . . ?
C13 N3 Cd2 125.3(12) . . ?
C24 N3 Cd2 116.4(9) . . ?
C22 N4 C23 119.2(14) . . ?
C22 N4 Cd2 124.6(10) . . ?
C23 N4 Cd2 116.1(9) . . ?
C29 O1 C32 116.5(11) . . ?
C34 O2 Cd1 149.8(10) . . ?
C34 O3 Cd2 119.8(9) . . ?
C35 O4 C27 120.8(12) . . ?
C37 O5 H5 109.5 . . ?
C31 O7 Cd2 90.3(8) . 1_554 ?
C31 O8 Cd2 93.1(8) . 1_554 ?
C42 O9 C45 120.7(11) . . ?
C47 O11 H11 109.5 . . ?
C40 O12 C48 119.0(9) . . ?
C50 O13 Cd1 117.5(7) . . ?
C50 O14 Cd2 152.8(9) . . ?
C44 O15 Cd1 98.0(7) . 1_556 ?
C44 O16 Cd1 86.8(8) . 1_556 ?
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
Cd1 O13 2.208(8) . ?
Cd1 O2 2.249(9) . ?
Cd1 O15 2.293(9) 1_554 ?
Cd1 N2 2.323(9) . ?
Cd1 N1 2.342(9) . ?
Cd1 O16 2.521(10) 1_554 ?
Cd1 C44 2.751(12) 1_554 ?
Cd2 O3 2.228(10) . ?
Cd2 O14 2.253(9) . ?
Cd2 O8 2.323(9) 1_556 ?
Cd2 N4 2.325(11) . ?
Cd2 N3 2.354(11) . ?
Cd2 O7 2.400(9) 1_556 ?
Cd2 C31 2.711(12) 1_556 ?
C1 N1 1.317(17) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.32(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9300 . ?
C4 C12 1.410(17) . ?
C4 C5 1.45(2) . ?
C5 C6 1.29(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.47(2) . ?
C6 H6A 0.9300 . ?
C7 C11 1.387(18) . ?
C7 C8 1.41(2) . ?
C8 C9 1.38(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 N2 1.321(16) . ?
C10 H10A 0.9300 . ?
C11 N2 1.375(16) . ?
C11 C12 1.421(18) . ?
C12 N1 1.358(16) . ?
C13 N3 1.303(19) . ?
C13 C14 1.38(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.37(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15A 0.9300 . ?
C16 C24 1.367(19) . ?
C16 C17 1.44(3) . ?
C17 C18 1.35(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.42(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.40(3) . ?
C19 C23 1.43(2) . ?
C20 C21 1.35(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.43(2) . ?
C21 H21A 0.9300 . ?
C22 N4 1.336(18) . ?
C22 H22A 0.9300 . ?
C23 N4 1.354(16) . ?
C23 C24 1.43(2) . ?
C24 N3 1.321(18) . ?
C25 C26 1.352(18) . ?
C25 C30 1.398(18) . ?
C25 C31 1.507(15) . ?
C26 C27 1.397(18) . ?
C26 H26A 0.9300 . ?
C27 C28 1.38(2) . ?
C27 O4 1.403(19) . ?
C28 C29 1.387(18) . ?
C28 H28A 0.9300 . ?
C29 O1 1.349(16) . ?
C29 C30 1.414(16) . ?
C30 H30A 0.9300 . ?
C31 O7 1.247(16) . ?
C31 O8 1.278(16) . ?
C32 O1 1.439(15) . ?
C32 C34 1.528(19) . ?
C32 C33 1.57(3) . ?
C32 H32A 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O2 1.222(15) . ?
C34 O3 1.252(16) . ?
C35 O4 1.375(17) . ?
C35 C36 1.526(13) . ?
C35 C37 1.546(13) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O6 1.218(13) . ?
C37 O5 1.237(13) . ?
C38 C39 1.393(17) . ?
C38 C43 1.407(16) . ?
C38 C44 1.495(16) . ?
C39 C40 1.374(15) . ?
C39 H39A 0.9300 . ?
C40 O12 1.374(14) . ?
C40 C41 1.407(17) . ?
C41 C42 1.371(18) . ?
C41 H41A 0.9300 . ?
C42 O9 1.350(14) . ?
C42 C43 1.374(16) . ?
C43 H43A 0.9300 . ?
C44 O15 1.233(15) . ?
C44 O16 1.250(15) . ?
C45 O9 1.43(2) . ?
C45 C47 1.44(3) . ?
C45 C46 1.48(3) . ?
C45 H45A 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O10 1.24(2) . ?
C47 O11 1.31(2) . ?
C48 O12 1.443(13) . ?
C48 C50 1.508(16) . ?
C48 C49 1.526(19) . ?
C48 H48A 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O13 1.247(13) . ?
C50 O14 1.249(14) . ?
O5 H5 0.8200 . ?
O11 H11 0.8200 . ?
