#------------------------------------------------------------------------------
#$Date: 2022-03-30 01:45:53 +0300 (Wed, 30 Mar 2022) $
#$Revision: 274090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709851.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_7709851
loop_
_publ_author_name
'Li, Jing'
'Yao, Shu-Li'
'Zheng, Teng-Fei'
'Xu, Hui'
'Li, Jin-Yan'
'Peng, Yan'
'Chen, Jing-Lin'
'Liu, Sui-Jun'
'Wen, He-Rui'
_publ_section_title
;
 Turn-on and blue-shift fluorescence sensor toward l-histidine based on
 stable CdII metal--organic framework with tetranuclear cluster units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00390B
_journal_year                    2022
_chemical_formula_moiety         'C50 H28 Cd2 N6 O8 S2, C3 H7 N O'
_chemical_formula_sum            'C53 H35 Cd2 N7 O9 S2'
_chemical_formula_weight         1202.80
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-13 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.1000(10)
_cell_angle_beta                 91.2710(10)
_cell_angle_gamma                97.8770(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9662(3)
_cell_length_b                   11.9668(4)
_cell_length_c                   18.1565(6)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    291
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      3.067
_cell_volume                     2285.26(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34796
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  291
_exptl_absorpt_correction_T_min  291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+1.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                8018
_reflns_number_total             10451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00390b2.cif
_cod_data_source_block           JXUST-14
_cod_database_code               7709851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6), C7(H7), C18(H18), C12(H12), C16(H16), C13(H13),
 C15(H15), C19(H19), C29(H29), C27(H27), C26(H26), C24(H24), C23(H23), C30(H30),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.674401(17) 0.021726(16) -0.505326(10) 0.02105(5) Uani 1 d . . .
C1 C 0.7016(2) 0.1062(2) -0.35127(14) 0.0231(6) Uani 1 d . . .
O1 O 0.65387(17) 0.17154(17) -0.38555(10) 0.0299(4) Uani 1 d . . .
N1 N 0.4087(2) 0.1788(2) -0.04961(14) 0.0372(6) Uani 1 d . . .
S1 S 0.29848(8) 0.19949(8) 0.00691(5) 0.0457(2) Uani 1 d . . .
Cd2 Cd 0.508115(17) 0.288798(17) 0.601655(10) 0.02346(6) Uani 1 d . . .
C2 C 0.6927(2) 0.1226(2) -0.26722(14) 0.0237(6) Uani 1 d . . .
O2 O 0.75243(18) 0.02337(17) -0.38776(10) 0.0328(5) Uani 1 d . . .
N2 N 0.3621(2) 0.1910(2) 0.08581(13) 0.0366(6) Uani 1 d . . .
S2 S 0.23559(8) 0.46876(8) 1.14071(5) 0.0445(2) Uani 1 d . . .
N5 N 0.0098(3) 0.1086(3) 0.1874(2) 0.0593(9) Uani 1 d . . .
O5 O 0.5121(2) 0.40736(19) 0.72004(11) 0.0401(5) Uani 1 d . . .
C5 C 0.6506(2) 0.1342(2) -0.11476(14) 0.0255(6) Uani 1 d . . .
N4 N 0.1320(2) 0.5489(2) 1.17094(14) 0.0364(6) Uani 1 d . . .
O4 O 0.50089(16) 0.09329(16) 0.46577(10) 0.0262(4) Uani 1 d . . .
C4 C 0.6106(3) 0.2147(2) -0.15008(15) 0.0301(6) Uani 1 d . . .
H4 H 0.5696 0.2730 -0.1226 0.036 Uiso 1 calc . . R
N3 N 0.2524(2) 0.4896(2) 1.05693(15) 0.0375(6) Uani 1 d . . .
O3 O 0.44839(19) 0.26898(17) 0.47828(10) 0.0322(5) Uani 1 d . . .
C3 C 0.6313(3) 0.2089(2) -0.22589(15) 0.0296(6) Uani 1 d . . .
H3 H 0.6039 0.2629 -0.2490 0.035 Uiso 1 calc . . R
O6 O 0.3581(2) 0.42357(19) 0.64598(11) 0.0416(5) Uani 1 d . . .
C6 C 0.7172(3) 0.0514(3) -0.15555(15) 0.0297(6) Uani 1 d . . .
H6 H 0.7486 -0.0001 -0.1318 0.036 Uiso 1 calc . . R
N6 N 0.6783(2) 0.4178(2) 0.58035(14) 0.0313(6) Uani 1 d . . .
N7 N 1.1776(2) 0.8415(2) 0.54444(13) 0.0312(6) Uani 1 d . . .
O7 O -0.36524(17) 0.85931(16) 1.37439(11) 0.0301(4) Uani 1 d . . .
C7 C 0.7369(3) 0.0452(3) -0.23139(15) 0.0284(6) Uani 1 d . . .
H7 H 0.7803 -0.0115 -0.2585 0.034 Uiso 1 calc . . R
O8 O -0.18809(19) 0.89792(18) 1.44125(11) 0.0372(5) Uani 1 d . . .
C8 C 0.6212(2) 0.1364(2) -0.03516(14) 0.0253(6) Uani 1 d . . .
O9 O 0.0579(4) 0.1202(4) 0.0686(2) 0.1125(13) Uani 1 d . . .
C9 C 0.5049(3) 0.1631(2) -0.00762(15) 0.0262(6) Uani 1 d . . .
C17 C 0.4965(2) 0.1684(2) 0.35542(14) 0.0216(5) Uani 1 d . . .
C18 C 0.5509(2) 0.0775(2) 0.31272(14) 0.0240(6) Uani 1 d . . .
H18 H 0.5719 0.0197 0.3347 0.029 Uiso 1 calc . . R
C10 C 0.4784(3) 0.1699(2) 0.07038(15) 0.0276(6) Uani 1 d . . .
C11 C 0.5660(3) 0.1494(2) 0.12254(15) 0.0263(6) Uani 1 d . . .
C14 C 0.5403(2) 0.1565(2) 0.20307(14) 0.0249(6) Uani 1 d . . .
C12 C 0.6745(3) 0.1194(3) 0.09285(15) 0.0314(7) Uani 1 d . . .
H12 H 0.7332 0.1028 0.1248 0.038 Uiso 1 calc . . R
C16 C 0.4630(3) 0.2524(2) 0.32155(15) 0.0288(6) Uani 1 d . . .
H16 H 0.4272 0.3139 0.3500 0.035 Uiso 1 calc . . R
C13 C 0.7015(3) 0.1123(3) 0.01586(15) 0.0305(6) Uani 1 d . . .
H13 H 0.7765 0.0905 -0.0006 0.037 Uiso 1 calc . . R
C15 C 0.4826(3) 0.2455(2) 0.24573(15) 0.0301(6) Uani 1 d . . .
H15 H 0.4569 0.3007 0.2230 0.036 Uiso 1 calc . . R
C19 C 0.5738(2) 0.0727(2) 0.23758(15) 0.0273(6) Uani 1 d . . .
H19 H 0.6122 0.0126 0.2097 0.033 Uiso 1 calc . . R
C29 C 0.0682(3) 0.6773(2) 0.98588(16) 0.0310(7) Uani 1 d . . .
H29 H 0.0518 0.7047 0.9435 0.037 Uiso 1 calc . . R
C28 C 0.1561(2) 0.6063(2) 0.98221(15) 0.0280(6) Uani 1 d . . .
C27 C 0.4073(3) 0.5117(3) 0.85156(16) 0.0338(7) Uani 1 d . . .
H27 H 0.4871 0.4947 0.8554 0.041 Uiso 1 calc . . R
C26 C 0.3465(3) 0.5485(3) 0.91709(16) 0.0334(7) Uani 1 d . . .
H26 H 0.3858 0.5561 0.9643 0.040 Uiso 1 calc . . R
C25 C 0.2273(2) 0.5741(2) 0.91295(16) 0.0285(6) Uani 1 d . . .
C24 C 0.1737(3) 0.5676(3) 0.84140(17) 0.0345(7) Uani 1 d . . .
H24 H 0.0954 0.5879 0.8374 0.041 Uiso 1 calc . . R
C23 C 0.2357(3) 0.5311(3) 0.77598(16) 0.0328(7) Uani 1 d . . .
H23 H 0.1987 0.5278 0.7287 0.039 Uiso 1 calc . . R
C22 C 0.3515(3) 0.4998(2) 0.78038(15) 0.0274(6) Uani 1 d . . .
C20 C 0.4796(2) 0.1778(2) 0.43795(14) 0.0220(6) Uani 1 d . . .
C30 C 0.0002(3) 0.7117(3) 1.05127(16) 0.0320(7) Uani 1 d . . .
H30 H -0.0579 0.7609 1.0496 0.038 Uiso 1 calc . . R
C31 C 0.0157(2) 0.6762(2) 1.11620(15) 0.0275(6) Uani 1 d . . .
C32 C 0.1047(2) 0.5993(2) 1.11493(16) 0.0292(6) Uani 1 d . . .
C33 C 0.1743(2) 0.5644(2) 1.04865(16) 0.0283(6) Uani 1 d . . .
C34 C -0.0549(2) 0.7161(2) 1.18404(15) 0.0264(6) Uani 1 d . . .
C35 C -0.1770(2) 0.7340(2) 1.17592(15) 0.0281(6) Uani 1 d . . .
H35 H -0.2154 0.7176 1.1275 0.034 Uiso 1 calc . . R
C36 C -0.2420(2) 0.7759(2) 1.23895(15) 0.0266(6) Uani 1 d . . .
H36 H -0.3234 0.7871 1.2327 0.032 Uiso 1 calc . . R
C37 C -0.1855(2) 0.8010(2) 1.31119(15) 0.0245(6) Uani 1 d . . .
C38 C -0.0641(3) 0.7834(2) 1.31987(16) 0.0316(7) Uani 1 d . . .
H38 H -0.0256 0.8008 1.3683 0.038 Uiso 1 calc . . R
C39 C -0.0002(2) 0.7402(3) 1.25720(16) 0.0326(7) Uani 1 d . . .
H39 H 0.0804 0.7269 1.2639 0.039 Uiso 1 calc . . R
C40 C -0.2498(3) 0.8534(2) 1.38003(16) 0.0253(6) Uani 1 d . . .
C41 C 0.6742(3) 0.4836(3) 0.53113(18) 0.0345(7) Uani 1 d . . .
H41 H 0.6037 0.4712 0.4991 0.041 Uiso 1 calc . . R
C42 C 0.7687(3) 0.5690(3) 0.52482(18) 0.0350(7) Uani 1 d . . .
H42 H 0.7606 0.6135 0.4900 0.042 Uiso 1 calc . . R
C43 C 0.8759(3) 0.5880(3) 0.57102(17) 0.0316(7) Uani 1 d . . .
C44 C 0.8809(3) 0.5187(3) 0.62166(18) 0.0408(8) Uani 1 d . . .
H44 H 0.9512 0.5274 0.6533 0.049 Uiso 1 calc . . R
C45 C 0.7807(3) 0.4365(3) 0.62488(18) 0.0403(8) Uani 1 d . . .
H45 H 0.7851 0.3920 0.6600 0.048 Uiso 1 calc . . R
C46 C 0.9810(3) 0.6772(3) 0.56413(17) 0.0318(7) Uani 1 d . . .
C47 C 0.9614(3) 0.7750(3) 0.5403(2) 0.0461(9) Uani 1 d . . .
H47 H 0.8815 0.7877 0.5304 0.055 Uiso 1 calc . . R
C48 C 1.0606(3) 0.8536(3) 0.5313(2) 0.0458(9) Uani 1 d . . .
H48 H 1.0451 0.9187 0.5152 0.055 Uiso 1 calc . . R
C49 C 1.1960(3) 0.7482(3) 0.56874(17) 0.0352(7) Uani 1 d . . .
H49 H 1.2767 0.7382 0.5789 0.042 Uiso 1 calc . . R
C50 C 1.1019(3) 0.6660(3) 0.57963(18) 0.0351(7) Uani 1 d . . .
H50 H 1.1198 0.6031 0.5974 0.042 Uiso 1 calc . . R
C51 C 0.0039(4) 0.0673(4) 0.1118(3) 0.0763(13) Uani 1 d . . .
H51 H -0.0432 -0.0047 0.0907 0.092 Uiso 1 calc . . R
C52 C 0.0857(6) 0.2184(4) 0.2208(3) 0.120(2) Uani 1 d . . .
H52A H 0.1447 0.2080 0.2575 0.181 Uiso 1 calc . . GR
H52B H 0.0347 0.2738 0.2455 0.181 Uiso 1 calc . . GR
H52C H 0.1282 0.2465 0.1818 0.181 Uiso 1 calc . . GR
C53 C -0.0573(5) 0.0508(5) 0.2383(3) 0.1052(19) Uani 1 d . . .
H53A H -0.1179 0.0967 0.2617 0.158 Uiso 1 calc . . GR
H53B H -0.0011 0.0415 0.2770 0.158 Uiso 1 calc . . GR
H53C H -0.0976 -0.0244 0.2103 0.158 Uiso 1 calc . . GR
C21 C 0.4108(3) 0.4425(2) 0.71002(16) 0.0308(7) Uani 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'
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'
S S 0.1246 0.1234 '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
C1 Cd1 C40 140.56(8) . 1_643 ?
O1 Cd1 C1 27.65(7) . . ?
O1 Cd1 O7 165.02(6) . 1_643 ?
O1 Cd1 C40 166.07(8) . 1_643 ?
O2 Cd1 C1 27.24(7) . . ?
O2 Cd1 O1 54.47(6) . . ?
O2 Cd1 O4 127.42(6) . 1_554 ?
O2 Cd1 O4 81.52(7) . 2_655 ?
O2 Cd1 N7 102.77(8) . 2_765 ?
O2 Cd1 O7 130.77(7) . 1_643 ?
O2 Cd1 O8 89.10(7) . 1_643 ?
O2 Cd1 C40 113.32(8) . 1_643 ?
O4 Cd1 C1 79.20(7) 2_655 . ?
O4 Cd1 C1 101.76(7) 1_554 . ?
O4 Cd1 O1 78.08(6) 1_554 . ?
O4 Cd1 O1 85.57(6) 2_655 . ?
O4 Cd1 O4 72.78(7) 1_554 2_655 ?
O4 Cd1 N7 97.67(7) 1_554 2_765 ?
O4 Cd1 O7 81.87(6) 2_655 1_643 ?
O4 Cd1 O7 90.37(6) 1_554 1_643 ?
O4 Cd1 O8 142.21(7) 1_554 1_643 ?
O4 Cd1 C40 115.74(8) 1_554 1_643 ?
O4 Cd1 C40 99.83(7) 2_655 1_643 ?
N7 Cd1 C1 100.41(8) 2_765 . ?
N7 Cd1 O1 89.64(7) 2_765 . ?
N7 Cd1 O4 170.02(7) 2_765 2_655 ?
N7 Cd1 O7 101.45(7) 2_765 1_643 ?
N7 Cd1 C40 86.84(8) 2_765 1_643 ?
O7 Cd1 C1 153.27(7) 1_643 . ?
O7 Cd1 C40 27.67(7) 1_643 1_643 ?
O8 Cd1 C1 115.73(8) 1_643 . ?
O8 Cd1 O1 139.29(7) 1_643 . ?
O8 Cd1 O4 108.51(7) 1_643 2_655 ?
O8 Cd1 N7 80.74(8) 1_643 2_765 ?
O8 Cd1 O7 53.73(7) 1_643 1_643 ?
O8 Cd1 C40 26.78(7) 1_643 1_643 ?
O1 C1 Cd1 65.95(13) . . ?
O1 C1 C2 120.6(2) . . ?
C2 C1 Cd1 164.22(18) . . ?
O2 C1 Cd1 55.99(13) . . ?
O2 C1 O1 120.5(2) . . ?
O2 C1 C2 118.8(2) . . ?
C1 O1 Cd1 86.40(15) . . ?
C1 O1 Cd2 151.86(17) . 1_554 ?
Cd2 O1 Cd1 112.87(7) 1_554 . ?
C9 N1 S1 106.31(19) . . ?
N1 S1 N2 101.63(13) . . ?
O1 Cd2 O6 155.91(7) 1_556 . ?
O1 Cd2 N6 84.38(8) 1_556 . ?
O1 Cd2 O7 85.61(7) 1_556 2_567 ?
O1 Cd2 C21 129.20(8) 1_556 . ?
O5 Cd2 O1 102.65(7) . 1_556 ?
O5 Cd2 O3 143.39(7) . . ?
O5 Cd2 O6 54.99(7) . . ?
O5 Cd2 N6 86.72(8) . . ?
O5 Cd2 O7 95.23(7) . 2_567 ?
O5 Cd2 C21 27.88(8) . . ?
O3 Cd2 O1 112.20(7) . 1_556 ?
O3 Cd2 O6 91.64(7) . . ?
O3 Cd2 N6 85.87(8) . . ?
O3 Cd2 O7 98.18(7) . 2_567 ?
O3 Cd2 C21 118.58(8) . . ?
O6 Cd2 C21 27.39(8) . . ?
N6 Cd2 O6 101.43(8) . . ?
N6 Cd2 C21 97.38(8) . . ?
O7 Cd2 O6 87.66(7) 2_567 . ?
O7 Cd2 N6 169.99(8) 2_567 . ?
O7 Cd2 C21 88.75(7) 2_567 . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 120.0(2) . . ?
C7 C2 C3 119.4(2) . . ?
C1 O2 Cd1 96.77(16) . . ?
C10 N2 S1 105.97(19) . . ?
N4 S2 N3 101.34(13) . . ?
C51 N5 C52 118.8(4) . . ?
C51 N5 C53 124.0(4) . . ?
C52 N5 C53 117.2(4) . . ?
C21 O5 Cd2 95.33(17) . . ?
C4 C5 C8 120.4(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C8 120.7(3) . . ?
C32 N4 S2 106.81(19) . . ?
Cd1 O4 Cd1 107.22(7) 1_556 2_655 ?
C20 O4 Cd1 117.68(15) . 2_655 ?
C20 O4 Cd1 135.04(16) . 1_556 ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C33 N3 S2 106.38(19) . . ?
C20 O3 Cd2 109.70(17) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C21 O6 Cd2 86.37(17) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C41 N6 Cd2 123.54(19) . . ?
C45 N6 Cd2 119.16(19) . . ?
C45 N6 C41 116.9(2) . . ?
C48 N7 Cd1 114.3(2) . 2_765 ?
C49 N7 Cd1 128.69(19) . 2_765 ?
C49 N7 C48 116.5(2) . . ?
Cd2 O7 Cd1 108.24(7) 2_567 1_467 ?
C40 O7 Cd1 85.91(16) . 1_467 ?
C40 O7 Cd2 119.71(16) . 2_567 ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C40 O8 Cd1 96.25(16) . 1_467 ?
C9 C8 C5 120.9(2) . . ?
C13 C8 C5 123.0(3) . . ?
C13 C8 C9 116.1(2) . . ?
N1 C9 C8 125.9(2) . . ?
N1 C9 C10 113.1(2) . . ?
C8 C9 C10 120.9(3) . . ?
C18 C17 C20 120.0(2) . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 C20 120.5(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
N2 C10 C9 113.0(3) . . ?
N2 C10 C11 125.5(2) . . ?
C11 C10 C9 121.4(3) . . ?
C10 C11 C14 122.0(2) . . ?
C12 C11 C10 115.7(2) . . ?
C12 C11 C14 122.3(3) . . ?
C15 C14 C11 121.6(2) . . ?
C19 C14 C11 119.8(2) . . ?
C19 C14 C15 118.6(2) . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C13 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C8 C13 C12 122.4(3) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C28 C29 H29 118.4 . . ?
C28 C29 C30 123.2(3) . . ?
C30 C29 H29 118.4 . . ?
C29 C28 C25 121.6(3) . . ?
C29 C28 C33 115.6(2) . . ?
C33 C28 C25 122.8(2) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C22 121.2(3) . . ?
C22 C27 H27 119.4 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C26 C25 C28 121.9(3) . . ?
C26 C25 C24 118.1(2) . . ?
C24 C25 C28 120.1(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C27 118.5(2) . . ?
C23 C22 C21 120.9(3) . . ?
O4 C20 C17 118.8(2) . . ?
O3 C20 O4 122.0(2) . . ?
O3 C20 C17 119.2(2) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.4(3) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C32 115.8(2) . . ?
C30 C31 C34 121.9(3) . . ?
C32 C31 C34 122.4(3) . . ?
N4 C32 C31 126.4(2) . . ?
N4 C32 C33 112.5(3) . . ?
C31 C32 C33 121.0(3) . . ?
N3 C33 C28 126.1(2) . . ?
N3 C33 C32 113.0(3) . . ?
C28 C33 C32 120.9(3) . . ?
C35 C34 C31 120.6(2) . . ?
C39 C34 C31 121.1(2) . . ?
C39 C34 C35 118.2(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 C40 121.5(2) . . ?
C38 C37 C40 118.9(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
O7 C40 Cd1 66.42(14) . 1_467 ?
O7 C40 C37 119.8(3) . . ?
O8 C40 Cd1 56.97(13) . 1_467 ?
O8 C40 O7 120.9(2) . . ?
O8 C40 C37 119.1(2) . . ?
C37 C40 Cd1 159.18(18) . 1_467 ?
N6 C41 H41 118.1 . . ?
N6 C41 C42 123.8(3) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.3(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C46 120.7(3) . . ?
C44 C43 C42 117.0(3) . . ?
C44 C43 C46 122.3(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
N6 C45 C44 123.4(3) . . ?
N6 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C47 C46 C43 121.0(3) . . ?
C50 C46 C43 122.3(3) . . ?
C50 C46 C47 116.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
N7 C48 C47 123.5(3) . . ?
N7 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
N7 C49 H49 118.2 . . ?
N7 C49 C50 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
C46 C50 H50 120.1 . . ?
C49 C50 C46 119.9(3) . . ?
C49 C50 H50 120.1 . . ?
N5 C51 H51 118.4 . . ?
O9 C51 N5 123.2(5) . . ?
O9 C51 H51 118.4 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C21 Cd2 56.80(14) . . ?
O5 C21 C22 116.5(3) . . ?
O6 C21 Cd2 66.24(15) . . ?
O6 C21 O5 122.1(3) . . ?
O6 C21 C22 121.2(3) . . ?
C22 C21 Cd2 163.9(2) . . ?
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 C1 2.727(3) . ?
Cd1 O1 2.4954(18) . ?
Cd1 O2 2.2766(19) . ?
Cd1 O4 2.2914(18) 1_554 ?
Cd1 O4 2.4338(18) 2_655 ?
Cd1 N7 2.389(2) 2_765 ?
Cd1 O7 2.5287(19) 1_643 ?
Cd1 O8 2.3209(19) 1_643 ?
Cd1 C40 2.752(3) 1_643 ?
C1 O1 1.268(3) . ?
C1 C2 1.498(3) . ?
C1 O2 1.257(3) . ?
O1 Cd2 2.3097(19) 1_554 ?
N1 S1 1.609(3) . ?
N1 C9 1.348(3) . ?
S1 N2 1.611(2) . ?
Cd2 O1 2.3097(19) 1_556 ?
Cd2 O5 2.2645(19) . ?
Cd2 O3 2.2664(18) . ?
Cd2 O6 2.471(2) . ?
Cd2 N6 2.356(2) . ?
Cd2 O7 2.3302(18) 2_567 ?
Cd2 C21 2.695(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.385(4) . ?
N2 C10 1.356(4) . ?
S2 N4 1.607(2) . ?
S2 N3 1.611(3) . ?
N5 C51 1.337(5) . ?
N5 C52 1.441(5) . ?
N5 C53 1.441(5) . ?
O5 C21 1.265(3) . ?
C5 C4 1.390(4) . ?
C5 C6 1.389(4) . ?
C5 C8 1.483(3) . ?
N4 C32 1.350(4) . ?
O4 Cd1 2.2914(18) 1_556 ?
O4 Cd1 2.4338(17) 2_655 ?
O4 C20 1.281(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(4) . ?
N3 C33 1.351(4) . ?
O3 C20 1.252(3) . ?
C3 H3 0.9300 . ?
O6 C21 1.242(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
N6 C41 1.330(4) . ?
N6 C45 1.329(4) . ?
N7 Cd1 2.389(2) 2_765 ?
N7 C48 1.334(4) . ?
N7 C49 1.334(4) . ?
O7 Cd1 2.5287(19) 1_467 ?
O7 Cd2 2.3302(18) 2_567 ?
O7 C40 1.281(3) . ?
C7 H7 0.9300 . ?
O8 Cd1 2.3209(19) 1_467 ?
O8 C40 1.247(3) . ?
C8 C9 1.429(4) . ?
C8 C13 1.371(4) . ?
O9 C51 1.235(5) . ?
C9 C10 1.437(4) . ?
C17 C18 1.389(3) . ?
C17 C16 1.384(4) . ?
C17 C20 1.493(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C10 C11 1.421(4) . ?
C11 C14 1.480(3) . ?
C11 C12 1.373(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.420(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(4) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.363(4) . ?
C29 C30 1.421(4) . ?
C28 C25 1.493(3) . ?
C28 C33 1.434(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(4) . ?
C27 C22 1.384(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(4) . ?
C25 C24 1.394(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C22 C21 1.502(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(4) . ?
C31 C32 1.427(4) . ?
C31 C34 1.484(3) . ?
C32 C33 1.445(4) . ?
C34 C35 1.396(4) . ?
C34 C39 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(4) . ?
C37 C38 1.388(4) . ?
C37 C40 1.494(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(4) . ?
C39 H39 0.9300 . ?
C40 Cd1 2.752(3) 1_467 ?
C41 H41 0.9300 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(4) . ?
C43 C44 1.385(4) . ?
C43 C46 1.489(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(4) . ?
C46 C50 1.380(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.377(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
