#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:28:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249428.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_7249428
loop_
_publ_author_name
'Li, Senlin'
'Gu, Yanan'
'Zhao, Bo'
'Cai, Haocheng'
'Zhao, Zhuo'
'Sun, Qiaozhen'
'Zhang, Bingguang'
_publ_section_title
;
 Effects of the recognition sites of MOFs on turn-off fluorescence
 detection of Fe3+
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6126
_journal_page_last               6133
_journal_paper_doi               10.1039/D4CE00899E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 Cd2 N6 O10 S2'
_chemical_formula_sum            'C42 H34 Cd2 N6 O10 S2'
_chemical_formula_weight         1071.67
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                102.5480(10)
_cell_angle_beta                 101.1410(10)
_cell_angle_gamma                102.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3270(10)
_cell_length_b                   13.8387(13)
_cell_length_c                   18.3399(18)
_cell_measurement_reflns_used    19462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.714
_cell_measurement_theta_min      2.248
_cell_volume                     2418.9(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16842
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.7445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6043
_reflns_number_total             8476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00899e2.cif
_cod_data_source_block           a_sq_s
_cod_depositor_comments
'Adding full bibliography for 7249427--7249428.cif.'
_cod_database_code               7249428
_shelx_shelxl_version_number     2014/7
_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
Cd1 Cd -0.11582(3) -0.04576(2) 0.57940(2) 0.03108(9) Uani 1 1 d . . . . .
Cd2 Cd 0.65023(3) -0.06968(2) 1.00420(2) 0.03310(10) Uani 1 1 d . . . . .
S1 S 0.40614(15) -0.38256(11) 0.60412(8) 0.0700(4) Uani 1 1 d . . . . .
S2 S -0.73472(19) -0.33468(16) 0.27333(13) 0.1215(8) Uani 1 1 d . U . . .
O1 O 0.1917(3) -0.4511(2) 0.65768(16) 0.0465(8) Uani 1 1 d . . . . .
O2 O 0.0121(3) -0.0638(2) 0.70594(15) 0.0423(7) Uani 1 1 d . . . . .
O3 O -0.0307(3) -0.1808(2) 0.59541(15) 0.0447(7) Uani 1 1 d . . . . .
O4 O 0.5139(3) -0.1869(2) 0.89107(15) 0.0500(8) Uani 1 1 d . . . . .
O5 O 0.4035(3) -0.0726(2) 0.92605(16) 0.0541(8) Uani 1 1 d . . . . .
O6 O -0.5515(3) -0.4260(2) 0.23301(18) 0.0667(10) Uani 1 1 d . . . . .
O7 O -0.4395(3) -0.1977(3) 0.06233(16) 0.0568(9) Uani 1 1 d . . . . .
O8 O -0.2497(3) -0.0832(2) 0.12879(15) 0.0510(8) Uani 1 1 d . . . . .
O9 O -0.2395(3) -0.1478(2) 0.46160(15) 0.0456(8) Uani 1 1 d . . . . .
O10 O -0.0877(3) -0.0608(2) 0.41442(17) 0.0582(9) Uani 1 1 d . . . . .
N1 N 0.2279(4) -0.5665(3) 0.5659(2) 0.0538(10) Uani 1 1 d . . . . .
N2 N -0.2976(3) -0.0552(3) 0.63926(18) 0.0364(8) Uani 1 1 d . . . . .
N3 N -0.2224(3) 0.0809(3) 0.55895(19) 0.0363(8) Uani 1 1 d . . . . .
N4 N 0.7495(3) 0.0348(3) 0.93437(18) 0.0395(9) Uani 1 1 d . . . . .
N5 N 0.8282(3) -0.1287(3) 0.96426(18) 0.0395(9) Uani 1 1 d . . . . .
N6 N -0.7307(5) -0.5341(5) 0.2447(3) 0.1004(19) Uani 1 1 d . . . . .
C1 C 0.2132(4) -0.1534(3) 0.7741(2) 0.0287(8) Uani 1 1 d . U . . .
H1A H 0.2157 -0.0873 0.8007 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1194(4) -0.2010(3) 0.7031(2) 0.0288(8) Uani 1 1 d . U . . .
C3 C 0.1154(4) -0.2997(3) 0.6641(2) 0.0354(9) Uani 1 1 d . U . . .
H3A H 0.0532 -0.3324 0.6166 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2042(4) -0.3490(3) 0.6963(2) 0.0363(9) Uani 1 1 d . U . . .
C5 C 0.2975(4) -0.3030(3) 0.7660(2) 0.0342(9) Uani 1 1 d . U . . .
H5A H 0.3566 -0.3378 0.7868 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3028(4) -0.2035(3) 0.8055(2) 0.0290(8) Uani 1 1 d . U . . .
C7 C 0.2731(4) -0.4693(3) 0.6078(2) 0.0441(11) Uani 1 1 d . U . . .
C8 C 0.2996(6) -0.6042(4) 0.5093(3) 0.0795(17) Uani 1 1 d . U . . .
H8A H 0.2553 -0.6754 0.4838 0.119 Uiso 1 1 calc R U . . .
H8B H 0.2980 -0.5652 0.4720 0.119 Uiso 1 1 calc R U . . .
H8C H 0.3929 -0.5970 0.5350 0.119 Uiso 1 1 calc R U . . .
C9 C 0.1051(5) -0.6352(4) 0.5720(3) 0.0744(16) Uani 1 1 d . U . . .
H9A H 0.0895 -0.7017 0.5373 0.112 Uiso 1 1 calc R U . . .
H9B H 0.1165 -0.6409 0.6239 0.112 Uiso 1 1 calc R U . . .
H9C H 0.0281 -0.6082 0.5587 0.112 Uiso 1 1 calc R U . . .
C10 C 0.0281(4) -0.1442(3) 0.6667(2) 0.0321(9) Uani 1 1 d . U . . .
C11 C 0.4132(4) -0.1512(3) 0.8800(2) 0.0357(10) Uani 1 1 d . U . . .
C12 C -0.3231(4) -0.1172(4) 0.6845(3) 0.0478(11) Uani 1 1 d . U . . .
H12A H -0.2750 -0.1667 0.6865 0.057 Uiso 1 1 calc R U . . .
C13 C -0.4166(5) -0.1113(4) 0.7280(3) 0.0563(12) Uani 1 1 d . U . . .
H13A H -0.4335 -0.1562 0.7583 0.068 Uiso 1 1 calc R U . . .
C14 C -0.4846(5) -0.0361(4) 0.7251(3) 0.0610(13) Uani 1 1 d . U . . .
H14A H -0.5479 -0.0293 0.7545 0.073 Uiso 1 1 calc R U . . .
C15 C -0.4599(4) 0.0286(4) 0.6795(3) 0.0527(11) Uani 1 1 d . U . . .
H15A H -0.5049 0.0799 0.6780 0.063 Uiso 1 1 calc R U . . .
C16 C -0.3660(4) 0.0158(3) 0.6354(2) 0.0404(10) Uani 1 1 d . U . . .
C17 C -0.3377(4) 0.0803(3) 0.5828(2) 0.0380(9) Uani 1 1 d . U . . .
C18 C -0.4258(4) 0.1335(4) 0.5570(3) 0.0502(11) Uani 1 1 d . U . . .
H18A H -0.5068 0.1297 0.5725 0.060 Uiso 1 1 calc R U . . .
C19 C -0.3950(5) 0.1926(4) 0.5080(3) 0.0579(12) Uani 1 1 d . U . . .
H19A H -0.4531 0.2304 0.4911 0.070 Uiso 1 1 calc R U . . .
C20 C -0.2752(5) 0.1941(4) 0.4846(3) 0.0569(12) Uani 1 1 d . U . . .
H20A H -0.2510 0.2327 0.4513 0.068 Uiso 1 1 calc R U . . .
C21 C -0.1932(5) 0.1373(4) 0.5117(3) 0.0485(11) Uani 1 1 d . U . . .
H21A H -0.1126 0.1386 0.4960 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7082(5) 0.1161(4) 0.9212(3) 0.0515(11) Uani 1 1 d . U . . .
H22A H 0.6437 0.1369 0.9455 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7576(5) 0.1703(4) 0.8731(3) 0.0581(12) Uani 1 1 d . U . . .
H23A H 0.7269 0.2265 0.8649 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8535(5) 0.1396(4) 0.8374(3) 0.0588(12) Uani 1 1 d . U . . .
H24A H 0.8871 0.1742 0.8039 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8991(4) 0.0570(4) 0.8515(2) 0.0489(11) Uani 1 1 d . U . . .
H25A H 0.9656 0.0367 0.8289 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8442(4) 0.0046(3) 0.9001(2) 0.0390(9) Uani 1 1 d . U . . .
C27 C 0.8872(4) -0.0846(3) 0.9173(2) 0.0391(10) Uani 1 1 d . U . . .
C28 C 0.9850(4) -0.1228(4) 0.8865(3) 0.0533(11) Uani 1 1 d . U . . .
H28A H 1.0249 -0.0928 0.8526 0.064 Uiso 1 1 calc R U . . .
C29 C 1.0220(5) -0.2044(4) 0.9063(3) 0.0588(12) Uani 1 1 d . U . . .
H29A H 1.0894 -0.2288 0.8872 0.071 Uiso 1 1 calc R U . . .
C30 C 0.9605(5) -0.2502(4) 0.9540(3) 0.0582(12) Uani 1 1 d . U . . .
H30A H 0.9830 -0.3067 0.9673 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8633(4) -0.2091(4) 0.9818(3) 0.0534(11) Uani 1 1 d . U . . .
H31A H 0.8204 -0.2394 1.0144 0.064 Uiso 1 1 calc R U . . .
C32 C -0.2669(4) -0.1501(3) 0.2628(2) 0.0324(9) Uani 1 1 d . U . . .
H32A H -0.1984 -0.0911 0.2684 0.039 Uiso 1 1 calc R U . . .
C33 C -0.2810(4) -0.1863(3) 0.3266(2) 0.0326(9) Uani 1 1 d . U . . .
C34 C -0.3797(4) -0.2761(3) 0.3170(2) 0.0402(10) Uani 1 1 d . U . . .
H34A H -0.3902 -0.3014 0.3592 0.048 Uiso 1 1 calc R U . . .
C35 C -0.4629(4) -0.3282(3) 0.2442(2) 0.0466(10) Uani 1 1 d . U . . .
C36 C -0.4534(4) -0.2912(3) 0.1817(2) 0.0454(10) Uani 1 1 d . U . . .
H36A H -0.5127 -0.3259 0.1336 0.054 Uiso 1 1 calc R U . . .
C37 C -0.3548(4) -0.2016(3) 0.1907(2) 0.0345(9) Uani 1 1 d . U . . .
C38 C -0.3469(4) -0.1583(3) 0.1225(2) 0.0358(9) Uani 1 1 d . U . . .
C39 C -0.1943(4) -0.1271(3) 0.4063(2) 0.0341(9) Uani 1 1 d . U . . .
C40 C -0.6723(6) -0.4344(5) 0.2500(3) 0.0738(15) Uani 1 1 d . U . . .
C41 C -0.6681(7) -0.6187(6) 0.2189(5) 0.132(3) Uani 1 1 d . U . . .
H41A H -0.7260 -0.6828 0.2193 0.198 Uiso 1 1 calc R U . . .
H41B H -0.6583 -0.6218 0.1675 0.198 Uiso 1 1 calc R U . . .
H41C H -0.5797 -0.6062 0.2531 0.198 Uiso 1 1 calc R U . . .
C42 C -0.8615(8) -0.5588(6) 0.2647(5) 0.170(4) Uani 1 1 d . U . . .
H42A H -0.8912 -0.6314 0.2585 0.256 Uiso 1 1 calc R U . . .
H42B H -0.8510 -0.5226 0.3174 0.256 Uiso 1 1 calc R U . . .
H42C H -0.9284 -0.5386 0.2314 0.256 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'
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'
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
O10 Cd1 O9 117.21(10) 2_556 . ?
O10 Cd1 O3 95.54(11) 2_556 . ?
O9 Cd1 O3 86.80(10) . . ?
O10 Cd1 N3 89.56(12) 2_556 . ?
O9 Cd1 N3 89.51(11) . . ?
O3 Cd1 N3 174.67(11) . . ?
O10 Cd1 N2 140.90(12) 2_556 . ?
O9 Cd1 N2 96.81(10) . . ?
O3 Cd1 N2 105.59(11) . . ?
N3 Cd1 N2 71.02(12) . . ?
O10 Cd1 O2 83.39(10) 2_556 . ?
O9 Cd1 O2 138.62(10) . . ?
O3 Cd1 O2 54.20(9) . . ?
N3 Cd1 O2 128.24(10) . . ?
N2 Cd1 O2 82.99(10) . . ?
O10 Cd1 C10 87.43(11) 2_556 . ?
O9 Cd1 C10 113.63(11) . . ?
O3 Cd1 C10 27.31(10) . . ?
N3 Cd1 C10 155.25(12) . . ?
N2 Cd1 C10 96.47(11) . . ?
O2 Cd1 C10 27.03(9) . . ?
O4 Cd2 N4 90.81(11) . . ?
O4 Cd2 N5 84.05(11) . . ?
N4 Cd2 N5 70.17(12) . . ?
O4 Cd2 O5 126.31(10) . 2_657 ?
N4 Cd2 O5 88.60(12) . 2_657 ?
N5 Cd2 O5 143.97(11) . 2_657 ?
O4 Cd2 O7 83.66(10) . 1_656 ?
N4 Cd2 O7 170.50(12) . 1_656 ?
N5 Cd2 O7 101.48(12) . 1_656 ?
O5 Cd2 O7 100.89(11) 2_657 1_656 ?
O4 Cd2 O8 134.07(11) . 1_656 ?
N4 Cd2 O8 127.39(11) . 1_656 ?
N5 Cd2 O8 86.48(11) . 1_656 ?
O5 Cd2 O8 83.94(11) 2_657 1_656 ?
O7 Cd2 O8 54.53(10) 1_656 1_656 ?
O4 Cd2 C38 109.54(12) . 1_656 ?
N4 Cd2 C38 154.21(12) . 1_656 ?
N5 Cd2 C38 95.63(12) . 1_656 ?
O5 Cd2 C38 91.58(11) 2_657 1_656 ?
O7 Cd2 C38 27.17(10) 1_656 1_656 ?
O8 Cd2 C38 27.41(10) 1_656 1_656 ?
C7 O1 C4 118.3(3) . . ?
C10 O2 Cd1 86.0(2) . . ?
C10 O3 Cd1 97.2(2) . . ?
C11 O4 Cd2 101.1(3) . . ?
C11 O5 Cd2 170.0(3) . 2_657 ?
C40 O6 C35 120.2(4) . . ?
C38 O7 Cd2 91.9(3) . 1_454 ?
C38 O8 Cd2 91.2(2) . 1_454 ?
C39 O9 Cd1 114.5(3) . . ?
C39 O10 Cd1 173.1(3) . 2_556 ?
C7 N1 C9 122.0(4) . . ?
C7 N1 C8 119.1(4) . . ?
C9 N1 C8 118.9(4) . . ?
C16 N2 C12 119.3(4) . . ?
C16 N2 Cd1 116.2(3) . . ?
C12 N2 Cd1 123.9(3) . . ?
C21 N3 C17 118.4(4) . . ?
C21 N3 Cd1 122.9(3) . . ?
C17 N3 Cd1 117.0(3) . . ?
C22 N4 C26 119.2(4) . . ?
C22 N4 Cd2 123.3(3) . . ?
C26 N4 Cd2 117.2(3) . . ?
C31 N5 C27 119.4(4) . . ?
C31 N5 Cd2 122.3(3) . . ?
C27 N5 Cd2 118.0(3) . . ?
C40 N6 C42 118.0(7) . . ?
C40 N6 C41 123.1(6) . . ?
C42 N6 C41 118.9(6) . . ?
C6 C1 C2 120.5(4) . . ?
C6 C1 H1A 119.8 . . ?
C2 C1 H1A 119.8 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C10 119.9(3) . . ?
C1 C2 C10 120.5(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 O1 117.9(3) . . ?
C5 C4 O1 120.2(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C11 121.9(4) . . ?
C5 C6 C11 118.4(4) . . ?
N1 C7 O1 109.1(4) . . ?
N1 C7 S1 127.0(4) . . ?
O1 C7 S1 123.9(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 O3 122.0(4) . . ?
O2 C10 C2 120.4(3) . . ?
O3 C10 C2 117.6(4) . . ?
O2 C10 Cd1 67.0(2) . . ?
O3 C10 Cd1 55.5(2) . . ?
C2 C10 Cd1 169.8(3) . . ?
O4 C11 O5 122.6(4) . . ?
O4 C11 C6 117.1(4) . . ?
O5 C11 C6 120.2(4) . . ?
N2 C12 C13 123.1(5) . . ?
N2 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C12 C13 C14 117.3(5) . . ?
C12 C13 H13A 121.3 . . ?
C14 C13 H13A 121.3 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N2 C16 C15 121.1(4) . . ?
N2 C16 C17 117.4(3) . . ?
C15 C16 C17 121.5(4) . . ?
N3 C17 C18 121.3(4) . . ?
N3 C17 C16 116.4(4) . . ?
C18 C17 C16 122.3(4) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
N3 C21 C20 123.5(4) . . ?
N3 C21 H21A 118.2 . . ?
C20 C21 H21A 118.2 . . ?
N4 C22 C23 122.5(4) . . ?
N4 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
N4 C26 C25 120.9(4) . . ?
N4 C26 C27 117.0(4) . . ?
C25 C26 C27 122.1(4) . . ?
N5 C27 C28 120.2(4) . . ?
N5 C27 C26 117.0(3) . . ?
C28 C27 C26 122.8(4) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 117.2(5) . . ?
C29 C30 H30A 121.4 . . ?
C31 C30 H30A 121.4 . . ?
N5 C31 C30 123.4(5) . . ?
N5 C31 H31A 118.3 . . ?
C30 C31 H31A 118.3 . . ?
C37 C32 C33 120.2(4) . . ?
C37 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 C39 119.5(3) . . ?
C32 C33 C39 121.0(4) . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 O6 119.0(4) . . ?
C34 C35 O6 119.2(4) . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 C38 119.5(4) . . ?
C32 C37 C38 120.4(4) . . ?
O7 C38 O8 122.2(4) . . ?
O7 C38 C37 118.5(4) . . ?
O8 C38 C37 119.4(4) . . ?
O7 C38 Cd2 60.9(2) . 1_454 ?
O8 C38 Cd2 61.4(2) . 1_454 ?
C37 C38 Cd2 174.4(3) . 1_454 ?
O10 C39 O9 123.7(4) . . ?
O10 C39 C33 120.1(4) . . ?
O9 C39 C33 116.1(3) . . ?
O6 C40 N6 109.6(6) . . ?
O6 C40 S2 122.7(4) . . ?
N6 C40 S2 127.7(5) . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Cd1 O10 2.261(3) 2_556 ?
Cd1 O9 2.265(3) . ?
Cd1 O3 2.279(3) . ?
Cd1 N3 2.318(3) . ?
Cd1 N2 2.345(3) . ?
Cd1 O2 2.530(3) . ?
Cd1 C10 2.742(4) . ?
Cd2 O4 2.313(3) . ?
Cd2 N4 2.336(3) . ?
Cd2 N5 2.341(3) . ?
Cd2 O5 2.338(3) 2_657 ?
Cd2 O7 2.373(3) 1_656 ?
Cd2 O8 2.383(3) 1_656 ?
Cd2 C38 2.714(4) 1_656 ?
S1 C7 1.642(5) . ?
S2 C40 1.654(7) . ?
O1 C7 1.377(5) . ?
O1 C4 1.402(5) . ?
O2 C10 1.249(4) . ?
O3 C10 1.268(4) . ?
O4 C11 1.244(5) . ?
O5 C11 1.260(5) . ?
O5 Cd2 2.338(3) 2_657 ?
O6 C40 1.330(6) . ?
O6 C35 1.410(5) . ?
O7 C38 1.240(4) . ?
O7 Cd2 2.373(3) 1_454 ?
O8 C38 1.250(5) . ?
O8 Cd2 2.383(3) 1_454 ?
O9 C39 1.257(4) . ?
O10 C39 1.234(4) . ?
O10 Cd1 2.261(3) 2_556 ?
N1 C7 1.328(5) . ?
N1 C9 1.452(6) . ?
N1 C8 1.457(6) . ?
N2 C16 1.333(5) . ?
N2 C12 1.339(5) . ?
N3 C21 1.322(5) . ?
N3 C17 1.345(5) . ?
N4 C22 1.338(5) . ?
N4 C26 1.350(5) . ?
N5 C31 1.325(5) . ?
N5 C27 1.326(5) . ?
N6 C40 1.356(7) . ?
N6 C42 1.457(8) . ?
N6 C41 1.488(8) . ?
C1 C6 1.382(5) . ?
C1 C2 1.391(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(5) . ?
C2 C10 1.502(5) . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(5) . ?
C5 C6 1.393(5) . ?
C5 H5A 0.9300 . ?
C6 C11 1.519(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.393(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.477(6) . ?
C17 C18 1.365(6) . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.474(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.366(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.361(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.380(6) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.390(5) . ?
C32 C33 1.390(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.382(5) . ?
C33 C39 1.507(5) . ?
C34 C35 1.384(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.365(6) . ?
C36 C37 1.380(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.507(5) . ?
C38 Cd2 2.714(4) 1_454 ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
