#------------------------------------------------------------------------------
#$Date: 2021-12-03 11:45:35 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565496.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_1565496
loop_
_publ_author_name
'Hu, Dong-Cheng'
'Wu, Ya-Jun'
'Sun, Jing'
'Shang, Ke-Xia'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Five coordination polymers based on two asymmetric Semi-rigid carboxylate
 organic ligands and N-donor 4, 4′-di (1H-imidazol-1-yl)-1,
 1′-biphenyl ligand: Solvent-induced synthesis, crystal structures,
 magnetic and dye absorption properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119356
_journal_paper_doi               10.1016/j.ica.2019.119356
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C86 H60 Cd3 N12 O16'
_chemical_formula_sum            'C86 H60 Cd3 N12 O16'
_chemical_formula_weight         1854.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.762(7)
_cell_length_b                   10.419(2)
_cell_length_c                   23.640(5)
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.35
_cell_volume                     8045(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29539
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.247
_exptl_absorpt_coefficient_mu    0.861
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0339
_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)+(0.0513P)²+3.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5902
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119356.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565496
_shelx_shelxl_version_number     2018/3
_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   0.801
_shelx_estimated_absorpt_t_max   0.833
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.03403(10) 0.2182(3) 0.20421(18) 0.0418(8) Uani 1 1 d . . . . .
C2 C 0.04586(10) 0.3292(3) 0.17649(16) 0.0381(8) Uani 1 1 d . . . . .
C3 C 0.03919(10) 0.3270(3) 0.11370(17) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.026125 0.256804 0.088107 0.047 Uiso 1 1 calc R U . . .
C4 C 0.05158(10) 0.4267(3) 0.08899(16) 0.0360(7) Uani 1 1 d . . . . .
C5 C 0.07098(9) 0.5323(3) 0.12753(15) 0.0346(7) Uani 1 1 d . . . . .
C6 C 0.07616(11) 0.5382(3) 0.18894(17) 0.0440(9) Uani 1 1 d . . . . .
H6 H 0.088042 0.610224 0.213837 0.053 Uiso 1 1 calc R U . . .
C7 C 0.06365(11) 0.4366(3) 0.21362(18) 0.0433(8) Uani 1 1 d . . . . .
H7 H 0.067180 0.440413 0.255143 0.052 Uiso 1 1 calc R U . . .
C8 C 0.10254(9) 0.7361(3) 0.13341(16) 0.0338(7) Uani 1 1 d . . . . .
C9 C 0.07895(10) 0.8444(3) 0.12324(19) 0.0483(9) Uani 1 1 d . . . . .
H9 H 0.050777 0.840850 0.097662 0.058 Uiso 1 1 calc R U . . .
C10 C 0.09745(10) 0.9581(3) 0.15129(19) 0.0470(9) Uani 1 1 d . . . . .
H10 H 0.081622 1.031139 0.145645 0.056 Uiso 1 1 calc R U . . .
C11 C 0.13923(10) 0.9643(3) 0.18763(17) 0.0389(8) Uani 1 1 d . . . . .
H11 H 0.151550 1.041800 0.205921 0.047 Uiso 1 1 calc R U . . .
C12 C 0.16312(9) 0.8554(3) 0.19718(15) 0.0308(7) Uani 1 1 d . . . . .
C13 C 0.14464(9) 0.7380(3) 0.17049(14) 0.0287(7) Uani 1 1 d . . . . .
C14 C 0.16879(9) 0.6164(3) 0.18031(15) 0.0332(7) Uani 1 1 d . . . . .
C15 C 0.02302(13) 0.3354(4) -0.01411(19) 0.0585(10) Uani 1 1 d . . . . .
H15A H 0.036573 0.254231 -0.000152 0.088 Uiso 1 1 calc R U . . .
H15B H 0.019502 0.353782 -0.056109 0.088 Uiso 1 1 calc R U . . .
H15C H -0.003281 0.332010 -0.014798 0.088 Uiso 1 1 calc R U . . .
C16 C 0.29119(9) 0.3646(3) 0.26626(15) 0.0314(7) Uani 1 1 d . . . . .
C17 C 0.16423(13) 0.2843(4) 0.2972(2) 0.0615(12) Uani 1 1 d . . . . .
H17 H 0.142761 0.341696 0.276615 0.074 Uiso 1 1 calc R U . . .
C18 C 0.16670(13) 0.1972(4) 0.3408(2) 0.0639(12) Uani 1 1 d . . . . .
H18 H 0.147750 0.183743 0.356005 0.077 Uiso 1 1 calc R U . . .
C19 C 0.22043(10) 0.1823(3) 0.32479(16) 0.0377(8) Uani 1 1 d . . . . .
H19 H 0.245187 0.154509 0.327359 0.045 Uiso 1 1 calc R U . . .
C20 C 0.21749(11) 0.0240(3) 0.40119(16) 0.0389(8) Uani 1 1 d . . . . .
C21 C 0.19641(19) -0.0168(5) 0.4314(3) 0.112(2) Uani 1 1 d . . . . .
H21 H 0.173347 0.027955 0.426935 0.134 Uiso 1 1 calc R U . . .
C22 C 0.20898(17) -0.1259(5) 0.4695(3) 0.0884(15) Uani 1 1 d . U . . .
H22 H 0.193431 -0.154902 0.488741 0.106 Uiso 1 1 calc R U . . .
C23 C 0.24340(11) -0.1914(3) 0.47930(16) 0.0409(8) Uani 1 1 d . U . . .
C24 C 0.26329(13) -0.1497(4) 0.4473(2) 0.0623(11) Uani 1 1 d . U . . .
H24 H 0.286081 -0.194977 0.451004 0.075 Uiso 1 1 calc R U . . .
C25 C 0.25100(14) -0.0416(4) 0.4091(2) 0.0635(12) Uani 1 1 d . . . . .
H25 H 0.266043 -0.014030 0.388701 0.076 Uiso 1 1 calc R U . . .
C26 C 0.14152(11) 0.3330(3) 0.07011(17) 0.0455(9) Uani 1 1 d . . . . .
H26 H 0.132699 0.417825 0.064966 0.055 Uiso 1 1 calc R U . . .
C27 C 0.12557(11) 0.2417(3) 0.02634(17) 0.0494(9) Uani 1 1 d . . . . .
H27 H 0.104075 0.250933 -0.014471 0.059 Uiso 1 1 calc R U . . .
C28 C 0.17508(10) 0.1613(3) 0.11172(15) 0.0360(7) Uani 1 1 d . . . . .
H28 H 0.193808 0.103691 0.140340 0.043 Uiso 1 1 calc R U . . .
C29 C 0.13919(10) 0.0056(3) 0.02338(15) 0.0351(7) Uani 1 1 d . . . . .
C30 C 0.10542(12) -0.0105(4) -0.03513(19) 0.0571(11) Uani 1 1 d . . . . .
H30 H 0.088245 0.058474 -0.055230 0.068 Uiso 1 1 calc R U . . .
C31 C 0.09737(13) -0.1310(4) -0.0637(2) 0.0595(11) Uani 1 1 d . . . . .
H31 H 0.074790 -0.141771 -0.103298 0.071 Uiso 1 1 calc R U . . .
C32 C 0.12193(11) -0.2338(3) -0.03478(16) 0.0414(8) Uani 1 1 d . . . . .
C33 C 0.15562(13) -0.2139(3) 0.02291(17) 0.0509(10) Uani 1 1 d . . . . .
H33 H 0.173036 -0.282416 0.042904 0.061 Uiso 1 1 calc R U . . .
C34 C 0.16443(12) -0.0948(3) 0.05220(17) 0.0485(9) Uani 1 1 d . . . . .
H34 H 0.187451 -0.083818 0.091268 0.058 Uiso 1 1 calc R U . . .
C35 C 0.11180(12) -0.3625(3) -0.06662(17) 0.0432(8) Uani 1 1 d . . . . .
C36 C 0.14207(12) -0.4430(3) -0.06439(18) 0.0495(9) Uani 1 1 d . . . . .
H36 H 0.169283 -0.417720 -0.041881 0.059 Uiso 1 1 calc R U . . .
C37 C 0.13302(12) -0.5608(4) -0.09480(19) 0.0533(10) Uani 1 1 d . . . . .
H37 H 0.153828 -0.614050 -0.092987 0.064 Uiso 1 1 calc R U . . .
C38 C 0.07174(13) -0.4019(4) -0.0997(2) 0.0555(10) Uani 1 1 d . . . . .
H38 H 0.050867 -0.348993 -0.101416 0.067 Uiso 1 1 calc R U . . .
C39 C 0.08596(14) -0.1011(4) 0.2951(2) 0.0589(11) Uani 1 1 d . . . . .
H39 H 0.095043 -0.035140 0.278207 0.071 Uiso 1 1 calc R U . . .
C40 C 0.10723(13) -0.2096(4) 0.3220(2) 0.0581(10) Uani 1 1 d . . . . .
H40 H 0.132913 -0.232140 0.326495 0.070 Uiso 1 1 calc R U . . .
C41 C 0.04878(13) -0.2114(4) 0.32422(19) 0.0531(10) Uani 1 1 d . . . . .
H41 H 0.027084 -0.237971 0.331355 0.064 Uiso 1 1 calc R U . . .
C42 C 0.09271(12) -0.4023(3) 0.37224(16) 0.0418(8) Uani 1 1 d . . . . .
C43 C 0.06219(13) -0.4804(4) 0.3696(2) 0.0556(10) Uani 1 1 d . . . . .
H43 H 0.035007 -0.454667 0.347311 0.067 Uiso 1 1 calc R U . . .
Cd1 Cd 0.20940(2) 0.38670(2) 0.21570(2) 0.02988(9) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.04728(3) 0.250000 0.04100(11) Uani 1 2 d S T P . .
N1 N 0.17300(8) 0.2831(2) 0.12406(12) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.14697(8) 0.1304(2) 0.05295(12) 0.0323(6) Uani 1 1 d . . . . .
N3 N 0.19844(9) 0.2752(3) 0.28798(14) 0.0420(7) Uani 1 1 d . . . . .
N4 N 0.20288(9) 0.1318(3) 0.35841(14) 0.0425(7) Uani 1 1 d . . . . .
N5 N 0.04950(11) -0.1027(3) 0.29645(16) 0.0516(8) Uani 1 1 d . . . . .
N6 N 0.08337(10) -0.2792(3) 0.34102(14) 0.0447(7) Uani 1 1 d . . . . .
O1 O 0.16664(7) 0.5375(2) 0.21959(11) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.18836(7) 0.5953(2) 0.15048(11) 0.041 Uani 1 1 d . . . . .
O3 O 0.27450(7) 0.4647(2) 0.27226(12) 0.0465(6) Uani 1 1 d . . . . .
O4 O 0.27076(7) 0.2732(2) 0.23319(12) 0.0491(6) Uani 1 1 d . . . . .
O5 O 0.08409(7) 0.6249(2) 0.09916(11) 0.0418(6) Uani 1 1 d . . . . .
O6 O 0.04692(7) 0.4327(2) 0.02816(11) 0.0445(6) Uani 1 1 d . . . . .
O7 O 0.01046(8) 0.1324(2) 0.16710(13) 0.0503(6) Uani 1 1 d . . . . .
O8 O 0.04665(9) 0.2117(3) 0.26297(13) 0.0583(7) 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
O8 C1 O7 121.1(3) . .
O8 C1 C2 119.8(3) . .
O7 C1 C2 119.1(3) . .
O8 C1 Cd2 61.14(18) . .
O7 C1 Cd2 60.98(18) . .
C2 C1 Cd2 168.7(2) . .
C7 C2 C3 119.4(3) . .
C7 C2 C1 119.8(3) . .
C3 C2 C1 120.9(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 O6 125.3(3) . .
C3 C4 C5 119.3(3) . .
O6 C4 C5 115.4(3) . .
C6 C5 O5 124.8(3) . .
C6 C5 C4 120.3(3) . .
O5 C5 C4 114.9(3) . .
C5 C6 C7 119.9(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.1(3) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C9 C8 C13 122.0(3) . .
C9 C8 O5 118.6(3) . .
C13 C8 O5 118.9(3) . .
C10 C9 C8 119.3(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 120.0(3) . .
C11 C12 C16 120.0(3) . 4
C13 C12 C16 120.0(3) . 4
C8 C13 C12 117.9(3) . .
C8 C13 C14 119.7(3) . .
C12 C13 C14 122.4(3) . .
O2 C14 O1 123.3(3) . .
O2 C14 C13 121.3(3) . .
O1 C14 C13 115.4(3) . .
O2 C14 Cd1 68.94(17) . .
O1 C14 Cd1 54.48(15) . .
C13 C14 Cd1 169.7(2) . .
O6 C15 H15A 109.5 . .
O6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 O3 121.6(3) . .
O4 C16 C12 120.5(3) . 4_545
O3 C16 C12 117.8(3) . 4_545
O4 C16 Cd1 63.64(16) . .
O3 C16 Cd1 58.12(16) . .
C12 C16 Cd1 172.4(2) 4_545 .
C18 C17 N3 109.3(3) . .
C18 C17 H17 125.4 . .
N3 C17 H17 125.4 . .
C17 C18 N4 106.4(3) . .
C17 C18 H18 126.8 . .
N4 C18 H18 126.8 . .
N3 C19 N4 111.5(3) . .
N3 C19 H19 124.2 . .
N4 C19 H19 124.2 . .
C21 C20 C25 118.8(3) . .
C21 C20 N4 120.0(3) . .
C25 C20 N4 121.1(3) . .
C20 C21 C22 120.1(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 121.9(4) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 C23 C22 116.4(3) . .
C24 C23 C23 122.3(4) . 7_546
C22 C23 C23 121.2(4) . 7_546
C23 C24 C25 122.2(3) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C20 C25 C24 120.5(3) . .
C20 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 N1 109.6(3) . .
C27 C26 H26 125.2 . .
N1 C26 H26 125.2 . .
C26 C27 N2 106.9(3) . .
C26 C27 H27 126.5 . .
N2 C27 H27 126.5 . .
N1 C28 N2 111.6(3) . .
N1 C28 H28 124.2 . .
N2 C28 H28 124.2 . .
C34 C29 C30 120.2(3) . .
C34 C29 N2 121.0(3) . .
C30 C29 N2 118.8(3) . .
C29 C30 C31 119.2(4) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C32 C31 C30 121.4(4) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 117.8(3) . .
C31 C32 C35 119.7(3) . .
C33 C32 C35 122.5(3) . .
C32 C33 C34 121.9(3) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C29 C34 C33 119.4(3) . .
C29 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C36 C35 C38 118.4(3) . .
C36 C35 C32 121.1(3) . .
C38 C35 C32 120.4(3) . .
C35 C36 C37 121.6(4) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C42 C37 C36 118.8(4) 6_545 .
C42 C37 H37 120.6 6_545 .
C36 C37 H37 120.6 . .
C35 C38 C43 120.6(4) . 6_545
C35 C38 H38 119.7 . .
C43 C38 H38 119.7 6_545 .
N5 C39 C40 110.0(4) . .
N5 C39 H39 125.0 . .
C40 C39 H39 125.0 . .
C39 C40 N6 106.1(4) . .
C39 C40 H40 126.9 . .
N6 C40 H40 126.9 . .
N5 C41 N6 111.5(4) . .
N5 C41 H41 124.2 . .
N6 C41 H41 124.2 . .
C43 C42 C37 120.6(3) . 6_546
C43 C42 N6 120.7(3) . .
C37 C42 N6 118.7(3) 6_546 .
C42 C43 C38 119.9(4) . 6_546
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 6_546 .
N1 Cd1 N3 104.52(10) . .
N1 Cd1 O1 104.94(9) . .
N3 Cd1 O1 87.56(9) . .
N1 Cd1 O3 137.61(9) . .
N3 Cd1 O3 104.09(10) . .
O1 Cd1 O3 106.89(8) . .
N1 Cd1 O4 91.50(9) . .
N3 Cd1 O4 95.53(10) . .
O1 Cd1 O4 161.98(8) . .
O3 Cd1 O4 55.13(8) . .
N1 Cd1 O2 86.87(8) . .
N3 Cd1 O2 141.49(9) . .
O1 Cd1 O2 53.94(8) . .
O3 Cd1 O2 89.79(8) . .
O4 Cd1 O2 121.23(8) . .
N1 Cd1 C16 116.09(10) . .
N3 Cd1 C16 99.89(10) . .
O1 Cd1 C16 134.47(9) . .
O3 Cd1 C16 27.66(9) . .
O4 Cd1 C16 27.51(8) . .
O2 Cd1 C16 107.86(8) . .
N1 Cd1 C14 97.24(9) . .
N3 Cd1 C14 114.85(10) . .
O1 Cd1 C14 27.29(9) . .
O3 Cd1 C14 98.35(8) . .
O4 Cd1 C14 144.80(9) . .
O2 Cd1 C14 26.68(8) . .
C16 Cd1 C14 123.52(9) . .
N5 Cd2 N5 92.68(17) . 2
N5 Cd2 O7 105.29(11) . .
N5 Cd2 O7 105.08(10) 2 .
N5 Cd2 O7 105.07(10) . 2
N5 Cd2 O7 105.29(11) 2 2
O7 Cd2 O7 135.41(12) . 2
N5 Cd2 O8 161.00(11) . 2
N5 Cd2 O8 93.69(11) 2 2
O7 Cd2 O8 90.29(9) . 2
O7 Cd2 O8 55.95(9) 2 2
N5 Cd2 O8 93.68(11) . .
N5 Cd2 O8 161.00(11) 2 .
O7 Cd2 O8 55.95(9) . .
O7 Cd2 O8 90.29(9) 2 .
O8 Cd2 O8 86.00(15) 2 .
N5 Cd2 C1 103.59(11) . .
N5 Cd2 C1 133.20(11) 2 .
O7 Cd2 C1 28.43(10) . .
O7 Cd2 C1 111.97(10) 2 .
O8 Cd2 C1 84.86(10) 2 .
O8 Cd2 C1 27.82(10) . .
N5 Cd2 C1 133.20(11) . 2
N5 Cd2 C1 103.58(11) 2 2
O7 Cd2 C1 111.97(10) . 2
O7 Cd2 C1 28.43(10) 2 2
O8 Cd2 C1 27.82(10) 2 2
O8 Cd2 C1 84.86(10) . 2
C1 Cd2 C1 96.50(15) . 2
C28 N1 C26 105.7(3) . .
C28 N1 Cd1 127.8(2) . .
C26 N1 Cd1 126.4(2) . .
C28 N2 C27 106.2(3) . .
C28 N2 C29 127.5(3) . .
C27 N2 C29 126.3(3) . .
C19 N3 C17 106.1(3) . .
C19 N3 Cd1 128.1(2) . .
C17 N3 Cd1 125.5(2) . .
C19 N4 C18 106.7(3) . .
C19 N4 C20 126.6(3) . .
C18 N4 C20 126.5(3) . .
C41 N5 C39 105.6(3) . .
C41 N5 Cd2 129.8(3) . .
C39 N5 Cd2 124.3(2) . .
C41 N6 C40 106.7(3) . .
C41 N6 C42 126.1(3) . .
C40 N6 C42 127.2(3) . .
C14 O1 Cd1 98.23(19) . .
C14 O2 Cd1 84.39(18) . .
C16 O3 Cd1 94.21(19) . .
C16 O4 Cd1 88.85(18) . .
C5 O5 C8 118.8(2) . .
C4 O6 C15 116.6(3) . .
C1 O7 Cd2 90.6(2) . .
C1 O8 Cd2 91.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.248(4) .
C1 O7 1.273(4) .
C1 C2 1.489(5) .
C1 Cd2 2.674(3) .
C2 C7 1.387(5) .
C2 C3 1.389(5) .
C3 C4 1.368(5) .
C3 H3 0.9300 .
C4 O6 1.369(4) .
C4 C5 1.397(4) .
C5 C6 1.376(5) .
C5 O5 1.382(4) .
C6 C7 1.385(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.376(5) .
C8 C13 1.385(4) .
C8 O5 1.398(4) .
C9 C10 1.375(5) .
C9 H9 0.9300 .
C10 C11 1.375(5) .
C10 H10 0.9300 .
C11 C12 1.388(4) .
C11 H11 0.9300 .
C12 C13 1.401(4) .
C12 C16 1.498(4) 4
C13 C14 1.503(4) .
C14 O2 1.236(4) .
C14 O1 1.270(4) .
C14 Cd1 2.741(3) .
C15 O6 1.412(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O4 1.242(4) .
C16 O3 1.251(4) .
C16 Cd1 2.688(3) .
C17 C18 1.344(5) .
C17 N3 1.375(5) .
C17 H17 0.9300 .
C18 N4 1.377(5) .
C18 H18 0.9300 .
C19 N3 1.305(4) .
C19 N4 1.340(4) .
C19 H19 0.9300 .
C20 C21 1.342(5) .
C20 C25 1.345(5) .
C20 N4 1.440(4) .
C21 C22 1.390(6) .
C21 H21 0.9300 .
C22 C23 1.360(6) .
C22 H22 0.9300 .
C23 C24 1.343(5) .
C23 C23 1.499(6) 7_546
C24 C25 1.384(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.328(5) .
C26 N1 1.372(4) .
C26 H26 0.9300 .
C27 N2 1.380(4) .
C27 H27 0.9300 .
C28 N1 1.312(4) .
C28 N2 1.336(4) .
C28 H28 0.9300 .
C29 C34 1.356(5) .
C29 C30 1.381(5) .
C29 N2 1.441(4) .
C30 C31 1.392(5) .
C30 H30 0.9300 .
C31 C32 1.365(5) .
C31 H31 0.9300 .
C32 C33 1.374(5) .
C32 C35 1.498(5) .
C33 C34 1.385(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.375(5) .
C35 C38 1.375(5) .
C36 C37 1.383(5) .
C36 H36 0.9300 .
C37 C42 1.375(5) 6_545
C37 H37 0.9300 .
C38 C43 1.386(5) 6_545
C38 H38 0.9300 .
C39 N5 1.356(5) .
C39 C40 1.356(5) .
C39 H39 0.9300 .
C40 N6 1.364(5) .
C40 H40 0.9300 .
C41 N5 1.315(5) .
C41 N6 1.346(5) .
C41 H41 0.9300 .
C42 C43 1.364(5) .
C42 N6 1.441(4) .
C43 H43 0.9300 .
Cd1 N1 2.233(3) .
Cd1 N3 2.250(3) .
Cd1 O1 2.254(2) .
Cd1 O3 2.288(2) .
Cd1 O4 2.409(2) .
Cd1 O2 2.570(2) .
Cd2 N5 2.264(3) .
Cd2 N5 2.264(3) 2
Cd2 O7 2.338(3) .
Cd2 O7 2.338(3) 2
Cd2 O8 2.342(3) 2
Cd2 O8 2.342(3) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 C1 C2 C7 -13.0(5) . . . .
O7 C1 C2 C7 165.7(3) . . . .
Cd2 C1 C2 C7 78.7(14) . . . .
O8 C1 C2 C3 167.2(3) . . . .
O7 C1 C2 C3 -14.1(5) . . . .
Cd2 C1 C2 C3 -101.1(13) . . . .
C7 C2 C3 C4 2.9(5) . . . .
C1 C2 C3 C4 -177.3(3) . . . .
C2 C3 C4 O6 179.1(3) . . . .
C2 C3 C4 C5 -0.4(5) . . . .
C3 C4 C5 C6 -2.5(5) . . . .
O6 C4 C5 C6 178.0(3) . . . .
C3 C4 C5 O5 177.0(3) . . . .
O6 C4 C5 O5 -2.5(4) . . . .
O5 C5 C6 C7 -176.7(3) . . . .
C4 C5 C6 C7 2.7(5) . . . .
C5 C6 C7 C2 -0.1(5) . . . .
C3 C2 C7 C6 -2.7(5) . . . .
C1 C2 C7 C6 177.5(3) . . . .
C13 C8 C9 C10 -0.9(6) . . . .
O5 C8 C9 C10 -173.0(3) . . . .
C8 C9 C10 C11 1.9(6) . . . .
C9 C10 C11 C12 -1.0(6) . . . .
C10 C11 C12 C13 -0.9(5) . . . .
C10 C11 C12 C16 176.5(3) . . . 4
C9 C8 C13 C12 -1.0(5) . . . .
O5 C8 C13 C12 171.2(3) . . . .
C9 C8 C13 C14 179.6(3) . . . .
O5 C8 C13 C14 -8.3(4) . . . .
C11 C12 C13 C8 1.8(5) . . . .
C16 C12 C13 C8 -175.6(3) 4 . . .
C11 C12 C13 C14 -178.7(3) . . . .
C16 C12 C13 C14 3.9(5) 4 . . .
C8 C13 C14 O2 101.9(4) . . . .
C12 C13 C14 O2 -77.6(4) . . . .
C8 C13 C14 O1 -76.4(4) . . . .
C12 C13 C14 O1 104.2(3) . . . .
C8 C13 C14 Cd1 -85.4(12) . . . .
C12 C13 C14 Cd1 95.1(12) . . . .
N3 C17 C18 N4 -0.7(5) . . . .
C25 C20 C21 C22 -0.8(9) . . . .
N4 C20 C21 C22 175.8(5) . . . .
C20 C21 C22 C23 2.5(10) . . . .
C21 C22 C23 C24 -3.8(9) . . . .
C21 C22 C23 C23 179.7(6) . . . 7_546
C22 C23 C24 C25 3.5(7) . . . .
C23 C23 C24 C25 179.9(5) 7_546 . . .
C21 C20 C25 C24 0.5(8) . . . .
N4 C20 C25 C24 -176.0(4) . . . .
C23 C24 C25 C20 -2.0(8) . . . .
N1 C26 C27 N2 0.6(4) . . . .
C34 C29 C30 C31 0.8(6) . . . .
N2 C29 C30 C31 -179.2(4) . . . .
C29 C30 C31 C32 0.6(7) . . . .
C30 C31 C32 C33 -1.7(6) . . . .
C30 C31 C32 C35 179.0(4) . . . .
C31 C32 C33 C34 1.3(6) . . . .
C35 C32 C33 C34 -179.3(4) . . . .
C30 C29 C34 C33 -1.1(6) . . . .
N2 C29 C34 C33 178.9(3) . . . .
C32 C33 C34 C29 0.0(6) . . . .
C31 C32 C35 C36 141.2(4) . . . .
C33 C32 C35 C36 -38.1(5) . . . .
C31 C32 C35 C38 -37.8(5) . . . .
C33 C32 C35 C38 142.8(4) . . . .
C38 C35 C36 C37 0.5(6) . . . .
C32 C35 C36 C37 -178.5(3) . . . .
C35 C36 C37 C42 -0.3(6) . . . 6_545
C36 C35 C38 C43 -0.5(6) . . . 6_545
C32 C35 C38 C43 178.6(4) . . . 6_545
N5 C39 C40 N6 -0.7(5) . . . .
C37 C42 C43 C38 -0.1(6) 6_546 . . 6_546
N6 C42 C43 C38 -179.5(3) . . . 6_546
N2 C28 N1 C26 0.4(4) . . . .
N2 C28 N1 Cd1 176.1(2) . . . .
C27 C26 N1 C28 -0.6(4) . . . .
C27 C26 N1 Cd1 -176.4(3) . . . .
N1 C28 N2 C27 0.0(4) . . . .
N1 C28 N2 C29 -178.0(3) . . . .
C26 C27 N2 C28 -0.4(4) . . . .
C26 C27 N2 C29 177.6(3) . . . .
C34 C29 N2 C28 -7.9(5) . . . .
C30 C29 N2 C28 172.1(4) . . . .
C34 C29 N2 C27 174.5(4) . . . .
C30 C29 N2 C27 -5.5(5) . . . .
N4 C19 N3 C17 -1.2(4) . . . .
N4 C19 N3 Cd1 -175.2(2) . . . .
C18 C17 N3 C19 1.1(5) . . . .
C18 C17 N3 Cd1 175.4(3) . . . .
N3 C19 N4 C18 0.8(4) . . . .
N3 C19 N4 C20 176.7(3) . . . .
C17 C18 N4 C19 0.0(5) . . . .
C17 C18 N4 C20 -175.9(4) . . . .
C21 C20 N4 C19 -179.5(5) . . . .
C25 C20 N4 C19 -3.0(6) . . . .
C21 C20 N4 C18 -4.4(7) . . . .
C25 C20 N4 C18 172.1(4) . . . .
N6 C41 N5 C39 0.3(5) . . . .
N6 C41 N5 Cd2 174.5(2) . . . .
C40 C39 N5 C41 0.3(5) . . . .
C40 C39 N5 Cd2 -174.4(3) . . . .
N5 C41 N6 C40 -0.7(5) . . . .
N5 C41 N6 C42 -179.9(3) . . . .
C39 C40 N6 C41 0.9(5) . . . .
C39 C40 N6 C42 -180.0(3) . . . .
C43 C42 N6 C41 21.3(5) . . . .
C37 C42 N6 C41 -158.1(4) 6_546 . . .
C43 C42 N6 C40 -157.7(4) . . . .
C37 C42 N6 C40 22.9(5) 6_546 . . .
O2 C14 O1 Cd1 3.7(3) . . . .
C13 C14 O1 Cd1 -178.0(2) . . . .
O1 C14 O2 Cd1 -3.3(3) . . . .
C13 C14 O2 Cd1 178.6(3) . . . .
O4 C16 O3 Cd1 4.7(3) . . . .
C12 C16 O3 Cd1 -172.6(2) 4_545 . . .
O3 C16 O4 Cd1 -4.4(3) . . . .
C12 C16 O4 Cd1 172.7(3) 4_545 . . .
C6 C5 O5 C8 -2.8(5) . . . .
C4 C5 O5 C8 177.8(3) . . . .
C9 C8 O5 C5 -97.0(4) . . . .
C13 C8 O5 C5 90.6(4) . . . .
C3 C4 O6 C15 8.1(5) . . . .
C5 C4 O6 C15 -172.4(3) . . . .
O8 C1 O7 Cd2 11.6(3) . . . .
C2 C1 O7 Cd2 -167.1(3) . . . .
O7 C1 O8 Cd2 -11.6(3) . . . .
C2 C1 O8 Cd2 167.1(3) . . . .
