#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:50:21 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236353.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_7236353
loop_
_publ_author_name
'Wu, Pengyan'
'Liu, Yanhong'
'Li, Yang'
'Jiang, Min'
'Li, Xiu-ling'
'Shi, Yanhui'
'Wang, Jian'
_publ_section_title
;
 A cadmium(ii)-based metal--organic framework for selective trace
 detection of nitroaniline isomers and photocatalytic degradation of
 methylene blue in neutral aqueous solution
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16349
_journal_paper_doi               10.1039/C6TA06997E
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C52 H22 Cd2 N5 O16'
_chemical_formula_weight         1197.55
_chemical_name_systematic        Cd-PDA
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.235(3)
_cell_length_b                   15.1338(19)
_cell_length_c                   21.390(3)
_cell_measurement_reflns_used    16320
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5264.8(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.8099
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                9822
_reflns_number_total             11952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta06997e2.cif
_cod_data_source_block           ydkr
_cod_original_cell_volume        5264.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.602421(9) 0.416562(11) 0.292551(8) 0.01515(4) Uani 1 1 d .
Cd2 Cd 0.732339(9) 0.175465(11) 0.266452(8) 0.01528(4) Uani 1 1 d .
O10 O 0.66665(9) 0.04222(11) 0.24236(8) 0.0168(4) Uani 1 1 d .
O20 O 0.72779(10) -0.34000(11) 0.33793(9) 0.0212(4) Uani 1 1 d .
C6 C 0.56782(15) -0.1451(2) 0.64664(13) 0.0270(6) Uani 1 1 d .
H6A H 0.5318 -0.1913 0.6494 0.032 Uiso 1 1 calc R
O1 O 0.46879(10) -0.50908(11) 0.26513(9) 0.0211(4) Uani 1 1 d .
O3 O 0.67834(10) 0.26073(11) 0.32708(8) 0.0197(4) Uani 1 1 d .
O9 O 0.52792(11) 0.32549(12) 0.20557(10) 0.0246(4) Uani 1 1 d .
O13 O 0.72653(11) -0.21603(11) 0.28389(9) 0.0223(4) Uani 1 1 d .
O4 O 0.59465(10) 0.32410(11) 0.37206(9) 0.0206(4) Uani 1 1 d .
O2 O 0.56933(10) -0.44964(11) 0.23746(9) 0.0197(4) Uani 1 1 d .
O11 O 0.59291(10) 0.15854(11) 0.19651(9) 0.0219(4) Uani 1 1 d .
O12 O 0.85368(10) 0.13521(12) 0.33400(9) 0.0231(4) Uani 1 1 d .
C17 C 0.19993(15) -0.07835(16) 0.05520(13) 0.0208(5) Uani 1 1 d .
H17A H 0.2349 -0.0633 0.0306 0.025 Uiso 1 1 calc R
O7 O 0.65920(12) 0.51303(12) 0.38004(9) 0.0269(4) Uani 1 1 d .
C20 C 0.69907(14) -0.20545(16) 0.38498(11) 0.0159(5) Uani 1 1 d .
O5 O 1.20536(11) 0.30480(13) 0.18397(10) 0.0282(4) Uani 1 1 d .
C23 C 0.66072(13) 0.02718(15) 0.43304(11) 0.0152(5) Uani 1 1 d .
C24 C 0.59876(13) 0.07656(15) 0.20754(11) 0.0157(5) Uani 1 1 d .
N1 N 0.64839(12) -0.04403(13) 0.52311(10) 0.0169(4) Uani 1 1 d .
C26 C 0.52447(13) 0.01978(16) 0.18320(11) 0.0156(5) Uani 1 1 d .
C27 C 0.68951(13) -0.11438(15) 0.37699(11) 0.0155(5) Uani 1 1 d .
H27A H 0.6945 -0.0861 0.3388 0.019 Uiso 1 1 calc R
C28 C 0.67251(13) -0.06578(16) 0.42590(11) 0.0157(5) Uani 1 1 d .
C29 C 0.62936(14) 0.19344(16) 0.47278(12) 0.0185(5) Uani 1 1 d .
H29A H 0.6174 0.2507 0.4853 0.022 Uiso 1 1 calc R
O6 O 0.38066(14) 0.43371(16) -0.04886(11) 0.0419(6) Uani 1 1 d .
C31 C 0.37571(14) 0.01230(16) 0.13204(12) 0.0175(5) Uani 1 1 d .
H31A H 0.3245 0.0398 0.1095 0.021 Uiso 1 1 calc R
C32 C 0.44827(13) -0.36436(15) 0.21869(11) 0.0149(5) Uani 1 1 d .
N2 N 0.31750(11) -0.13694(13) 0.14337(10) 0.0157(4) Uani 1 1 d .
C35 C 0.43820(13) -0.21053(15) 0.18945(11) 0.0148(5) Uani 1 1 d .
C36 C 0.52914(13) -0.07066(15) 0.19738(11) 0.0153(5) Uani 1 1 d .
H36A H 0.5811 -0.0986 0.2191 0.018 Uiso 1 1 d R
C37 C 0.64509(13) 0.18278(15) 0.41236(11) 0.0152(5) Uani 1 1 d .
C38 C 0.49763(13) -0.44587(15) 0.24190(11) 0.0152(5) Uani 1 1 d .
C39 C 0.63478(14) -0.06052(16) 0.58428(11) 0.0167(5) Uani 1 1 d .
C40 C 0.44839(14) 0.05885(16) 0.14908(12) 0.0177(5) Uani 1 1 d .
H40A H 0.4470 0.1195 0.1373 0.021 Uiso 1 1 calc R
C41 C 0.64629(13) 0.03883(16) 0.49362(11) 0.0160(5) Uani 1 1 d .
C42 C 0.36202(14) -0.36885(16) 0.19983(12) 0.0178(5) Uani 1 1 d .
H42A H 0.3370 -0.4230 0.2050 0.021 Uiso 1 1 calc R
C43 C 0.69215(14) -0.24649(16) 0.44186(12) 0.0180(5) Uani 1 1 d .
H43A H 0.6996 -0.3086 0.4468 0.022 Uiso 1 1 calc R
C44 C 0.38049(13) -0.07714(15) 0.14933(11) 0.0153(5) Uani 1 1 d .
C45 C 0.63971(13) 0.26014(16) 0.36825(12) 0.0167(5) Uani 1 1 d .
C46 C 0.31281(13) -0.29676(16) 0.17403(12) 0.0174(5) Uani 1 1 d .
H46A H 0.2546 -0.3007 0.1606 0.021 Uiso 1 1 calc R
C47 C 0.66118(14) 0.09932(16) 0.39338(11) 0.0161(5) Uani 1 1 d .
H47A H 0.6725 0.0915 0.3532 0.019 Uiso 1 1 calc R
C48 C 0.23176(13) -0.11740(16) 0.11744(12) 0.0166(5) Uani 1 1 d .
C49 C 0.45658(13) -0.11959(15) 0.17930(11) 0.0149(5) Uani 1 1 d .
C50 C 0.58025(14) -0.12723(17) 0.58705(12) 0.0206(5) Uani 1 1 d .
H50A H 0.5518 -0.1602 0.5485 0.025 Uiso 1 1 calc R
C51 C 0.63101(14) 0.12254(16) 0.51416(12) 0.0188(5) Uani 1 1 d .
H51A H 0.6220 0.1307 0.5553 0.023 Uiso 1 1 calc R
C52 C 0.48643(13) -0.28491(16) 0.21340(11) 0.0155(5) Uani 1 1 d .
H52A H 0.5446 -0.2815 0.2260 0.019 Uiso 1 1 calc R
C53 C 0.67481(14) -0.19900(16) 0.49059(12) 0.0187(5) Uani 1 1 d .
H53A H 0.6700 -0.2274 0.5288 0.022 Uiso 1 1 calc R
C54 C 0.76882(16) 0.4203(2) 0.47815(14) 0.0277(7) Uani 1 1 d .
C55 C 0.35174(13) -0.21790(15) 0.16839(11) 0.0150(5) Uani 1 1 d .
C56 C 0.11580(16) -0.06178(19) 0.02985(14) 0.0273(6) Uani 1 1 d .
H56A H 0.0930 -0.0350 -0.0125 0.033 Uiso 1 1 calc R
C57 C 0.66453(14) -0.10793(16) 0.48203(11) 0.0156(5) Uani 1 1 d .
C58 C 0.67553(14) -0.01123(16) 0.63976(12) 0.0184(5) Uani 1 1 d .
H58A H 0.7126 0.0340 0.6374 0.022 Uiso 1 1 calc R
N3 N 1.08117(14) 0.24208(16) 0.13975(12) 0.0290(5) Uani 1 1 d .
C60 C 0.71853(13) -0.25835(16) 0.33332(12) 0.0165(5) Uani 1 1 d .
C61 C 1.16301(16) 0.2391(2) 0.15912(13) 0.0273(6) Uani 1 1 d .
O8 O 0.71211(12) 0.42635(12) 0.25711(12) 0.0396(5) Uani 1 1 d .
C63 C 0.06531(16) -0.08396(19) 0.06571(16) 0.0311(7) Uani 1 1 d .
H63A H 0.0079 -0.0732 0.0477 0.037 Uiso 1 1 calc R
C64 C 0.60820(17) -0.0950(2) 0.70219(13) 0.0291(6) Uani 1 1 d .
H64A H 0.5990 -0.1066 0.7428 0.035 Uiso 1 1 calc R
C65 C 0.18161(14) -0.13841(17) 0.15452(13) 0.0216(5) Uani 1 1 d .
H65A H 0.2042 -0.1637 0.1974 0.026 Uiso 1 1 calc R
C66 C 0.4142(2) 0.5802(3) -0.08468(16) 0.0429(9) Uani 1 1 d .
C67 C 0.09785(15) -0.12171(19) 0.12768(15) 0.0279(6) Uani 1 1 d .
H67A H 0.0626 -0.1364 0.1522 0.033 Uiso 1 1 calc R
C68 C 0.66194(16) -0.02821(19) 0.69897(13) 0.0251(6) Uani 1 1 d .
H68A H 0.6893 0.0058 0.7373 0.030 Uiso 1 1 calc R
N4 N 0.38880(17) 0.5472(3) 0.01680(16) 0.0597(10) Uani 1 1 d .
C70 C 1.03902(16) 0.32460(19) 0.14695(15) 0.0285(6) Uani 1 1 d .
C71 C 1.0280(2) 0.1675(2) 0.10771(19) 0.0441(9) Uani 1 1 d .
C72 C 0.3929(2) 0.5162(3) -0.03682(18) 0.0581(12) Uani 1 1 d .
C73 C 0.4068(2) 0.6433(3) 0.03691(19) 0.0482(9) Uani 1 1 d .
C74 C 1.2026(2) 0.1534(2) 0.14906(18) 0.0425(8) Uani 1 1 d .
N100 N 0.8744(3) 0.3296(6) 0.4887(3) 0.215(3) Uani 1 1 d .
C83 C 0.8377(4) 0.2665(4) 0.5303(4) 0.110(3) Uani 1 1 d .
C84 C 0.36782(19) 0.4862(2) 0.06442(15) 0.0408(8) Uani 1 1 d .
C85 C 0.8263(6) 0.4024(6) 0.4707(2) 0.134(3) Uani 1 1 d .
O100 O 0.8744(4) 0.4796(9) 0.4365(5) 0.349(5) Uani 1 1 d .
C100 C 0.9510(5) 0.3088(9) 0.4759(5) 0.291(5) Uani 1 1 d .
O1W O 0.36551(12) 0.35299(16) 0.19245(11) 0.0391(5) 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
O4 Cd1 O8 124.18(7) . .
O4 Cd1 O2 149.93(6) . 1_565
O8 Cd1 O2 82.22(7) . 1_565
O4 Cd1 O7 84.03(7) . .
O8 Cd1 O7 93.03(8) . .
O2 Cd1 O7 80.06(6) 1_565 .
O4 Cd1 O9 94.65(7) . .
O8 Cd1 O9 94.13(8) . .
O2 Cd1 O9 97.64(6) 1_565 .
O7 Cd1 O9 172.11(7) . .
O4 Cd1 O1 100.41(6) . 1_565
O8 Cd1 O1 135.41(7) . 1_565
O2 Cd1 O1 54.83(6) 1_565 1_565
O7 Cd1 O1 90.93(6) . 1_565
O9 Cd1 O1 81.65(6) . 1_565
O4 Cd1 C38 125.37(7) . 1_565
O8 Cd1 C38 109.45(7) . 1_565
O2 Cd1 C38 27.61(6) 1_565 1_565
O7 Cd1 C38 83.53(7) . 1_565
O9 Cd1 C38 90.96(7) . 1_565
O1 Cd1 C38 27.29(6) 1_565 1_565
O12 Cd2 O13 97.91(7) . 2_655
O12 Cd2 O3 105.45(6) . .
O13 Cd2 O3 96.67(6) 2_655 .
O12 Cd2 O10 101.31(6) . .
O13 Cd2 O10 139.63(6) 2_655 .
O3 Cd2 O10 111.66(6) . .
O12 Cd2 O11 157.45(7) . .
O13 Cd2 O11 101.15(6) 2_655 .
O3 Cd2 O11 84.24(6) . .
O10 Cd2 O11 56.18(6) . .
O12 Cd2 O20 94.39(6) . 2_655
O13 Cd2 O20 54.45(6) 2_655 2_655
O3 Cd2 O20 147.42(6) . 2_655
O10 Cd2 O20 88.77(6) . 2_655
O11 Cd2 O20 87.05(6) . 2_655
O12 Cd2 C24 129.45(7) . .
O13 Cd2 C24 123.38(7) 2_655 .
O3 Cd2 C24 97.87(7) . .
O10 Cd2 C24 28.21(6) . .
O11 Cd2 C24 28.00(6) . .
O20 Cd2 C24 88.60(6) 2_655 .
O12 Cd2 C60 98.14(7) . 2_655
O13 Cd2 C60 27.53(7) 2_655 2_655
O3 Cd2 C60 122.46(7) . 2_655
O10 Cd2 C60 113.92(7) . 2_655
O11 Cd2 C60 93.31(7) . 2_655
O20 Cd2 C60 26.98(6) 2_655 2_655
C24 Cd2 C60 106.08(7) . 2_655
C24 O10 Cd2 93.59(13) . .
C60 O20 Cd2 84.52(14) . 2_645
C64 C6 C50 119.7(3) . .
C38 O1 Cd1 88.90(13) . 1_545
C45 O3 Cd2 144.38(16) . .
C60 O13 Cd2 99.81(14) . 2_645
C45 O4 Cd1 103.75(15) . .
C38 O2 Cd1 94.76(14) . 1_545
C24 O11 Cd2 89.24(13) . .
C56 C17 C48 118.6(3) . .
C27 C20 C43 120.2(2) . .
C27 C20 C60 119.2(2) . .
C43 C20 C60 120.6(2) . .
C47 C23 C41 120.2(2) . .
C47 C23 C28 132.7(2) . .
C41 C23 C28 107.1(2) . .
O11 C24 O10 120.9(2) . .
O11 C24 C26 119.8(2) . .
O10 C24 C26 119.2(2) . .
O11 C24 Cd2 62.76(12) . .
O10 C24 Cd2 58.20(11) . .
C26 C24 Cd2 172.99(17) . .
C57 N1 C41 108.55(19) . .
C57 N1 C39 125.8(2) . .
C41 N1 C39 125.7(2) . .
C36 C26 C40 120.1(2) . .
C36 C26 C24 120.6(2) . .
C40 C26 C24 119.2(2) . .
C28 C27 C20 118.6(2) . .
C27 C28 C57 120.6(2) . .
C27 C28 C23 132.2(2) . .
C57 C28 C23 107.2(2) . .
C51 C29 C37 121.7(2) . .
C40 C31 C44 117.2(2) . .
C52 C32 C42 120.0(2) . .
C52 C32 C38 120.65(19) . .
C42 C32 C38 119.3(2) . .
C44 N2 C55 108.70(18) . .
C44 N2 C48 125.39(19) . .
C55 N2 C48 125.89(19) . .
C52 C35 C55 119.5(2) . .
C52 C35 C49 133.8(2) . .
C55 C35 C49 106.74(19) . .
C49 C36 C26 118.6(2) . .
C47 C37 C29 119.3(2) . .
C47 C37 C45 120.6(2) . .
C29 C37 C45 120.0(2) . .
O1 C38 O2 121.2(2) . .
O1 C38 C32 120.5(2) . .
O2 C38 C32 118.4(2) . .
O1 C38 Cd1 63.81(12) . 1_545
O2 C38 Cd1 57.63(11) . 1_545
C32 C38 Cd1 173.54(16) . 1_545
C58 C39 C50 120.9(2) . .
C58 C39 N1 120.2(2) . .
C50 C39 N1 118.9(2) . .
C31 C40 C26 122.3(2) . .
C51 C41 N1 130.7(2) . .
C51 C41 C23 120.8(2) . .
N1 C41 C23 108.4(2) . .
C46 C42 C32 121.8(2) . .
C53 C43 C20 121.7(2) . .
N2 C44 C31 129.2(2) . .
N2 C44 C49 109.1(2) . .
C31 C44 C49 121.7(2) . .
O4 C45 O3 121.1(2) . .
O4 C45 C37 118.3(2) . .
O3 C45 C37 120.6(2) . .
C42 C46 C55 117.5(2) . .
C37 C47 C23 119.9(2) . .
C65 C48 C17 121.3(2) . .
C65 C48 N2 119.4(2) . .
C17 C48 N2 119.3(2) . .
C36 C49 C44 119.9(2) . .
C36 C49 C35 133.3(2) . .
C44 C49 C35 106.58(19) . .
C6 C50 C39 119.4(2) . .
C29 C51 C41 117.9(2) . .
C35 C52 C32 119.2(2) . .
C43 C53 C57 117.8(2) . .
N2 C55 C46 129.3(2) . .
N2 C55 C35 108.8(2) . .
C46 C55 C35 121.8(2) . .
C63 C56 C17 120.5(3) . .
C53 C57 N1 130.2(2) . .
C53 C57 C28 121.1(2) . .
N1 C57 C28 108.6(2) . .
C39 C58 C68 119.6(2) . .
C61 N3 C71 123.4(3) . .
C61 N3 C70 120.2(2) . .
C71 N3 C70 116.4(2) . .
O20 C60 O13 121.0(2) . .
O20 C60 C20 121.9(2) . .
O13 C60 C20 117.1(2) . .
O20 C60 Cd2 68.51(13) . 2_645
O13 C60 Cd2 52.66(12) . 2_645
C20 C60 Cd2 168.50(17) . 2_645
O5 C61 N3 121.1(3) . .
O5 C61 C74 121.2(3) . .
N3 C61 C74 117.7(3) . .
C56 C63 C67 120.3(2) . .
C6 C64 C68 120.6(2) . .
C67 C65 C48 118.7(2) . .
C63 C67 C65 120.6(3) . .
C58 C68 C64 119.8(2) . .
C72 N4 C84 119.0(4) . .
C72 N4 C73 123.1(4) . .
C84 N4 C73 117.9(3) . .
N4 C72 O6 119.4(4) . .
N4 C72 C66 117.9(4) . .
O6 C72 C66 122.7(3) . .
C85 N100 C100 128.7(10) . .
C85 N100 C83 109.3(6) . .
C100 N100 C83 121.9(8) . .
C54 C85 N100 131.4(9) . .
C54 C85 O100 118.7(8) . .
N100 C85 O100 109.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2403(18) .
Cd1 O8 2.263(2) .
Cd1 O2 2.3171(17) 1_565
Cd1 O7 2.3192(19) .
Cd1 O9 2.3299(18) .
Cd1 O1 2.4537(17) 1_565
Cd1 C38 2.734(2) 1_565
Cd2 O12 2.1982(17) .
Cd2 O13 2.2054(18) 2_655
Cd2 O3 2.2387(17) .
Cd2 O10 2.2864(16) .
Cd2 O11 2.3872(17) .
Cd2 O20 2.5549(18) 2_655
Cd2 C24 2.685(2) .
Cd2 C60 2.733(2) 2_655
O10 C24 1.272(3) .
O20 C60 1.246(3) .
O20 Cd2 2.5549(18) 2_645
C6 C64 1.386(4) .
C6 C50 1.387(4) .
O1 C38 1.254(3) .
O1 Cd1 2.4537(17) 1_545
O3 C45 1.268(3) .
O13 C60 1.282(3) .
O13 Cd2 2.2054(17) 2_645
O4 C45 1.260(3) .
O2 C38 1.272(3) .
O2 Cd1 2.3171(17) 1_545
O11 C24 1.261(3) .
C17 C56 1.393(3) .
C17 C48 1.393(3) .
C20 C27 1.392(3) .
C20 C43 1.406(3) .
C20 C60 1.490(3) .
O5 C61 1.244(3) .
C23 C47 1.384(3) .
C23 C41 1.409(3) .
C23 C28 1.437(3) .
C24 C26 1.486(3) .
N1 C57 1.395(3) .
N1 C41 1.399(3) .
N1 C39 1.426(3) .
C26 C36 1.398(3) .
C26 C40 1.403(3) .
C27 C28 1.387(3) .
C28 C57 1.406(3) .
C29 C51 1.385(3) .
C29 C37 1.415(3) .
O6 C72 1.277(5) .
C31 C40 1.377(3) .
C31 C44 1.398(3) .
C32 C52 1.393(3) .
C32 C42 1.407(3) .
C32 C38 1.487(3) .
N2 C44 1.386(3) .
N2 C55 1.388(3) .
N2 C48 1.427(3) .
C35 C52 1.392(3) .
C35 C55 1.411(3) .
C35 C49 1.445(3) .
C36 C49 1.394(3) .
C37 C47 1.383(3) .
C37 C45 1.487(3) .
C38 Cd1 2.734(2) 1_545
C39 C58 1.381(3) .
C39 C50 1.394(3) .
C41 C51 1.394(3) .
C42 C46 1.380(3) .
C43 C53 1.378(3) .
C44 C49 1.410(3) .
C46 C55 1.394(3) .
C48 C65 1.390(4) .
C53 C57 1.394(3) .
C54 C85 1.088(10) .
C56 C63 1.378(4) .
C58 C68 1.386(4) .
N3 C61 1.333(3) .
N3 C71 1.473(4) .
N3 C70 1.478(4) .
C60 Cd2 2.733(2) 2_645
C61 C74 1.514(4) .
C63 C67 1.380(4) .
C64 C68 1.389(4) .
C65 C67 1.389(3) .
C66 C72 1.540(5) .
N4 C72 1.263(5) .
N4 C84 1.504(5) .
N4 C73 1.519(5) .
N100 C85 1.354(10) .
N100 C100 1.468(10) .
N100 C83 1.574(11) .
C85 O100 1.730(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O12 Cd2 O10 C24 176.44(14) . .
O13 Cd2 O10 C24 -66.68(17) 2_655 .
O3 Cd2 O10 C24 64.62(15) . .
O11 Cd2 O10 C24 -2.05(13) . .
O20 Cd2 O10 C24 -89.33(14) 2_655 .
C60 Cd2 O10 C24 -79.28(15) 2_655 .
O12 Cd2 O3 C45 -82.7(3) . .
O13 Cd2 O3 C45 177.1(3) 2_655 .
O10 Cd2 O3 C45 26.5(3) . .
O11 Cd2 O3 C45 76.5(3) . .
O20 Cd2 O3 C45 151.8(2) 2_655 .
C24 Cd2 O3 C45 52.0(3) . .
C60 Cd2 O3 C45 166.8(2) 2_655 .
O8 Cd1 O4 C45 -28.54(17) . .
O2 Cd1 O4 C45 -176.35(13) 1_565 .
O7 Cd1 O4 C45 -118.16(15) . .
O9 Cd1 O4 C45 69.65(15) . .
O1 Cd1 O4 C45 152.00(14) 1_565 .
C38 Cd1 O4 C45 164.15(13) 1_565 .
O12 Cd2 O11 C24 -1.8(3) . .
O13 Cd2 O11 C24 145.45(14) 2_655 .
O3 Cd2 O11 C24 -118.87(15) . .
O10 Cd2 O11 C24 2.07(13) . .
O20 Cd2 O11 C24 92.57(14) 2_655 .
C60 Cd2 O11 C24 118.82(15) 2_655 .
Cd2 O11 C24 O10 -3.6(2) . .
Cd2 O11 C24 C26 172.6(2) . .
Cd2 O10 C24 O11 3.8(2) . .
Cd2 O10 C24 C26 -172.43(19) . .
O12 Cd2 C24 O11 179.12(13) . .
O13 Cd2 C24 O11 -41.79(17) 2_655 .
O3 Cd2 C24 O11 61.59(15) . .
O10 Cd2 C24 O11 -176.4(2) . .
O20 Cd2 C24 O11 -86.35(14) 2_655 .
C60 Cd2 C24 O11 -65.54(15) 2_655 .
O12 Cd2 C24 O10 -4.52(18) . .
O13 Cd2 C24 O10 134.57(13) 2_655 .
O3 Cd2 C24 O10 -122.04(14) . .
O11 Cd2 C24 O10 176.4(2) . .
O20 Cd2 C24 O10 90.01(14) 2_655 .
C60 Cd2 C24 O10 110.82(14) 2_655 .
O12 Cd2 C24 C26 65.8(13) . .
O13 Cd2 C24 C26 -155.1(13) 2_655 .
O3 Cd2 C24 C26 -51.7(13) . .
O10 Cd2 C24 C26 70.4(13) . .
O11 Cd2 C24 C26 -113.3(14) . .
O20 Cd2 C24 C26 160.4(13) 2_655 .
C60 Cd2 C24 C26 -179(100) 2_655 .
O11 C24 C26 C36 -177.3(2) . .
O10 C24 C26 C36 -1.0(3) . .
Cd2 C24 C26 C36 -67.6(14) . .
O11 C24 C26 C40 -1.0(3) . .
O10 C24 C26 C40 175.2(2) . .
Cd2 C24 C26 C40 108.7(13) . .
C43 C20 C27 C28 -0.5(3) . .
C60 C20 C27 C28 -179.1(2) . .
C20 C27 C28 C57 -0.5(3) . .
C20 C27 C28 C23 178.9(2) . .
C47 C23 C28 C27 1.0(4) . .
C41 C23 C28 C27 -179.1(2) . .
C47 C23 C28 C57 -179.5(2) . .
C41 C23 C28 C57 0.3(2) . .
C40 C26 C36 C49 -2.6(3) . .
C24 C26 C36 C49 173.7(2) . .
C51 C29 C37 C47 1.1(3) . .
C51 C29 C37 C45 177.8(2) . .
Cd1 O1 C38 O2 5.6(2) 1_545 .
Cd1 O1 C38 C32 -174.48(19) 1_545 .
Cd1 O2 C38 O1 -6.0(2) 1_545 .
Cd1 O2 C38 C32 174.13(18) 1_545 .
C52 C32 C38 O1 158.9(2) . .
C42 C32 C38 O1 -23.3(3) . .
C52 C32 C38 O2 -21.2(3) . .
C42 C32 C38 O2 156.6(2) . .
C52 C32 C38 Cd1 29.0(16) . 1_545
C42 C32 C38 Cd1 -153.3(14) . 1_545
C57 N1 C39 C58 132.2(2) . .
C41 N1 C39 C58 -49.1(3) . .
C57 N1 C39 C50 -47.4(3) . .
C41 N1 C39 C50 131.3(2) . .
C44 C31 C40 C26 -0.9(4) . .
C36 C26 C40 C31 4.1(4) . .
C24 C26 C40 C31 -172.1(2) . .
C57 N1 C41 C51 178.6(2) . .
C39 N1 C41 C51 -0.3(4) . .
C57 N1 C41 C23 0.4(2) . .
C39 N1 C41 C23 -178.5(2) . .
C47 C23 C41 C51 1.0(3) . .
C28 C23 C41 C51 -178.8(2) . .
C47 C23 C41 N1 179.4(2) . .
C28 C23 C41 N1 -0.4(2) . .
C52 C32 C42 C46 1.9(4) . .
C38 C32 C42 C46 -175.9(2) . .
C27 C20 C43 C53 0.9(3) . .
C60 C20 C43 C53 179.5(2) . .
C55 N2 C44 C31 -178.7(2) . .
C48 N2 C44 C31 -0.3(4) . .
C55 N2 C44 C49 -0.7(3) . .
C48 N2 C44 C49 177.7(2) . .
C40 C31 C44 N2 174.0(2) . .
C40 C31 C44 C49 -3.7(4) . .
Cd1 O4 C45 O3 2.0(2) . .
Cd1 O4 C45 C37 -176.65(16) . .
Cd2 O3 C45 O4 -152.83(19) . .
Cd2 O3 C45 C37 25.8(4) . .
C47 C37 C45 O4 151.7(2) . .
C29 C37 C45 O4 -25.0(3) . .
C47 C37 C45 O3 -27.0(3) . .
C29 C37 C45 O3 156.3(2) . .
C32 C42 C46 C55 -1.3(4) . .
C29 C37 C47 C23 0.8(3) . .
C45 C37 C47 C23 -175.8(2) . .
C41 C23 C47 C37 -1.9(3) . .
C28 C23 C47 C37 177.9(2) . .
C56 C17 C48 C65 -1.1(4) . .
C56 C17 C48 N2 178.4(2) . .
C44 N2 C48 C65 -127.1(3) . .
C55 N2 C48 C65 51.0(3) . .
C44 N2 C48 C17 53.4(3) . .
C55 N2 C48 C17 -128.4(3) . .
C26 C36 C49 C44 -2.0(3) . .
C26 C36 C49 C35 -175.7(2) . .
N2 C44 C49 C36 -172.9(2) . .
C31 C44 C49 C36 5.3(4) . .
N2 C44 C49 C35 2.3(3) . .
C31 C44 C49 C35 -179.5(2) . .
C52 C35 C49 C36 -9.5(5) . .
C55 C35 C49 C36 171.3(3) . .
C52 C35 C49 C44 176.2(3) . .
C55 C35 C49 C44 -3.1(3) . .
C64 C6 C50 C39 1.5(4) . .
C58 C39 C50 C6 -1.0(4) . .
N1 C39 C50 C6 178.7(2) . .
C37 C29 C51 C41 -1.9(3) . .
N1 C41 C51 C29 -177.2(2) . .
C23 C41 C51 C29 0.9(3) . .
C55 C35 C52 C32 -2.7(3) . .
C49 C35 C52 C32 178.1(3) . .
C42 C32 C52 C35 0.1(4) . .
C38 C32 C52 C35 177.9(2) . .
C20 C43 C53 C57 -0.3(3) . .
C44 N2 C55 C46 178.6(2) . .
C48 N2 C55 C46 0.2(4) . .
C44 N2 C55 C35 -1.3(3) . .
C48 N2 C55 C35 -179.7(2) . .
C42 C46 C55 N2 178.7(2) . .
C42 C46 C55 C35 -1.4(4) . .
C52 C35 C55 N2 -176.7(2) . .
C49 C35 C55 N2 2.7(3) . .
C52 C35 C55 C46 3.4(4) . .
C49 C35 C55 C46 -177.2(2) . .
C48 C17 C56 C63 -0.2(4) . .
C43 C53 C57 N1 -178.6(2) . .
C43 C53 C57 C28 -0.7(3) . .
C41 N1 C57 C53 177.9(2) . .
C39 N1 C57 C53 -3.1(4) . .
C41 N1 C57 C28 -0.2(2) . .
C39 N1 C57 C28 178.7(2) . .
C27 C28 C57 C53 1.1(3) . .
C23 C28 C57 C53 -178.4(2) . .
C27 C28 C57 N1 179.4(2) . .
C23 C28 C57 N1 0.0(2) . .
C50 C39 C58 C68 -0.1(4) . .
N1 C39 C58 C68 -179.8(2) . .
Cd2 O20 C60 O13 4.5(2) 2_645 .
Cd2 O20 C60 C20 -174.6(2) 2_645 .
Cd2 O13 C60 O20 -5.2(2) 2_645 .
Cd2 O13 C60 C20 173.84(16) 2_645 .
C27 C20 C60 O20 180.0(2) . .
C43 C20 C60 O20 1.3(3) . .
C27 C20 C60 O13 0.9(3) . .
C43 C20 C60 O13 -177.8(2) . .
C27 C20 C60 Cd2 26.2(9) . 2_645
C43 C20 C60 Cd2 -152.4(7) . 2_645
C71 N3 C61 O5 177.5(3) . .
C70 N3 C61 O5 0.6(4) . .
C71 N3 C61 C74 -1.7(4) . .
C70 N3 C61 C74 -178.6(3) . .
C17 C56 C63 C67 1.0(4) . .
C50 C6 C64 C68 -1.0(4) . .
C17 C48 C65 C67 1.6(4) . .
N2 C48 C65 C67 -177.9(2) . .
C56 C63 C67 C65 -0.4(4) . .
C48 C65 C67 C63 -0.8(4) . .
C39 C58 C68 C64 0.6(4) . .
C6 C64 C68 C58 -0.1(4) . .
C84 N4 C72 O6 -1.3(5) . .
C73 N4 C72 O6 176.7(3) . .
C84 N4 C72 C66 179.8(3) . .
C73 N4 C72 C66 -2.2(5) . .
C100 N100 C85 C54 178.7(8) . .
C83 N100 C85 C54 -3.5(9) . .
C100 N100 C85 O100 -7.2(10) . .
C83 N100 C85 O100 170.6(6) . .
