#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213857.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_7213857
loop_
_publ_author_name
'Wu, Hua'
'Lü, Xiao-Li'
'Yang, Chun-Long'
'Dong, Chang-Xun'
'Wu, Mei-Sheng'
_publ_section_title
;
 Diverse topologies of seven d10 coordination polymers constructed from a
 long ligand and different carboxylates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              992
_journal_paper_doi               10.1039/c3ce41974f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C74 H90 Cd4 N18 O17'
_chemical_formula_weight         1953.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.617(13)
_cell_angle_beta                 93.704(9)
_cell_angle_gamma                95.474(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1865(10)
_cell_length_b                   13.716(2)
_cell_length_c                   15.936(2)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.2
_cell_volume                     2048.5(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3775
_reflns_number_total             7433
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41974f.txt
_cod_data_source_block           comp7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2048.6(5)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7213857
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.34801(3) 0.38098(3) 0.94099(3) 0.04262(14) Uani 1 1 d .
Cd2 Cd 0.00488(4) 0.18441(3) 0.89941(3) 0.04963(15) Uani 1 1 d .
C1 C 0.2712(5) 0.1193(5) 0.8883(4) 0.0522(15) Uani 1 1 d .
C2 C 0.3829(5) 0.0564(4) 0.8853(4) 0.0424(14) Uani 1 1 d .
C3 C 0.3615(5) -0.0417(4) 0.8910(4) 0.0505(16) Uani 1 1 d .
H3 H 0.2763 -0.0683 0.8963 0.061 Uiso 1 1 calc R
C4 C 0.4641(5) -0.1010(4) 0.8888(4) 0.0517(16) Uani 1 1 d .
H4 H 0.4481 -0.1671 0.8925 0.062 Uiso 1 1 calc R
C5 C 0.5910(5) -0.0615(4) 0.8812(4) 0.0541(16) Uani 1 1 d .
H5 H 0.6601 -0.1020 0.8783 0.065 Uiso 1 1 calc R
C6 C 0.6156(5) 0.0384(4) 0.8780(4) 0.0399(13) Uani 1 1 d .
C7 C 0.5109(4) 0.0964(4) 0.8795(4) 0.0414(13) Uani 1 1 d .
H7 H 0.5267 0.1629 0.8765 0.050 Uiso 1 1 calc R
C8 C 0.7545(5) 0.0849(5) 0.8786(4) 0.0478(15) Uani 1 1 d .
C9 C 0.6027(5) 0.4005(4) 0.8850(5) 0.0437(15) Uani 1 1 d .
C10 C 0.7256(4) 0.4039(4) 0.8376(4) 0.0333(12) Uani 1 1 d .
C11 C 0.8480(4) 0.4051(4) 0.8805(3) 0.0365(13) Uani 1 1 d .
H11 H 0.8540 0.4015 0.9378 0.044 Uiso 1 1 calc R
C12 C 0.9621(4) 0.4116(4) 0.8391(4) 0.0367(13) Uani 1 1 d .
C13 C 0.9526(5) 0.4227(4) 0.7571(4) 0.0531(16) Uani 1 1 d .
H13 H 1.0294 0.4315 0.7307 0.064 Uiso 1 1 calc R
C14 C 0.8301(6) 0.4209(5) 0.7126(4) 0.0638(18) Uani 1 1 d .
H14 H 0.8244 0.4270 0.6563 0.077 Uiso 1 1 calc R
C15 C 0.7186(5) 0.4102(4) 0.7525(4) 0.0507(15) Uani 1 1 d .
H15 H 0.6361 0.4070 0.7223 0.061 Uiso 1 1 calc R
C16 C 1.0944(5) 0.4052(4) 0.8837(4) 0.0443(14) Uani 1 1 d .
N2 N 0.3762(6) 0.3409(4) 1.2059(4) 0.0676(15) Uani 1 1 d .
C18 C 0.5155(5) 0.3836(4) 1.1223(4) 0.0466(15) Uani 1 1 d .
H18 H 0.5942 0.4051 1.1039 0.056 Uiso 1 1 calc R
C19 C 0.6090(7) 0.3840(5) 1.2714(4) 0.0708(19) Uani 1 1 d .
H19A H 0.6945 0.3979 1.2517 0.085 Uiso 1 1 calc R
H19B H 0.6072 0.3186 1.2818 0.085 Uiso 1 1 calc R
C20 C 0.5940(8) 0.4702(7) 1.3564(6) 0.109(3) Uani 1 1 d .
H20A H 0.5033 0.4632 1.3707 0.131 Uiso 1 1 calc R
H20B H 0.6117 0.5372 1.3491 0.131 Uiso 1 1 calc R
C21 C 0.6901(8) 0.4697(8) 1.4359(5) 0.110(3) Uani 1 1 d .
H21A H 0.6691 0.5216 1.4922 0.132 Uiso 1 1 calc R
H21B H 0.6759 0.4008 1.4402 0.132 Uiso 1 1 calc R
C22 C 0.8343(7) 0.4939(6) 1.4257(5) 0.089(2) Uani 1 1 d .
H22A H 0.8499 0.5639 1.4238 0.107 Uiso 1 1 calc R
H22B H 0.8553 0.4434 1.3686 0.107 Uiso 1 1 calc R
C23 C 0.9279(6) 0.4888(6) 1.5056(5) 0.084(2) Uani 1 1 d .
H23A H 0.9079 0.5401 1.5626 0.100 Uiso 1 1 calc R
H23B H 0.9113 0.4191 1.5081 0.100 Uiso 1 1 calc R
C24 C 0.0085(5) 0.1612(5) 1.0970(5) 0.0565(17) Uani 1 1 d .
H24 H 0.0495 0.1003 1.0746 0.068 Uiso 1 1 calc R
C25 C -0.0775(7) 0.2973(5) 1.1107(6) 0.076(2) Uani 1 1 d U
H25 H -0.1079 0.3522 1.0972 0.091 Uiso 1 1 calc R
C26 C -0.0188(8) 0.1598(6) 1.2514(5) 0.088(2) Uani 1 1 d .
H26A H -0.0219 0.0835 1.2265 0.106 Uiso 1 1 calc R
H26B H -0.0918 0.1775 1.2882 0.106 Uiso 1 1 calc R
C27 C 0.1173(11) 0.2117(8) 1.3124(7) 0.134(4) Uani 1 1 d .
H27A H 0.1894 0.1966 1.2745 0.161 Uiso 1 1 calc R
H27B H 0.1183 0.2878 1.3385 0.161 Uiso 1 1 calc R
C28 C 0.1384(15) 0.1757(13) 1.3809(9) 0.218(7) Uani 1 1 d D
H28A H 0.1246 0.0990 1.3542 0.261 Uiso 1 1 calc R
H28B H 0.0702 0.1977 1.4213 0.261 Uiso 1 1 calc R
C29 C 0.2748(18) 0.2097(14) 1.4404(13) 0.239(7) Uani 1 1 d DU
H29A H 0.2957 0.2861 1.4649 0.287 Uiso 1 1 calc R
H29B H 0.2728 0.1857 1.4905 0.287 Uiso 1 1 calc R
C30 C 0.369(2) 0.163(2) 1.3843(12) 0.356(15) Uani 1 1 d D
H30A H 0.3326 0.0924 1.3436 0.427 Uiso 1 1 calc R
H30B H 0.3926 0.2043 1.3479 0.427 Uiso 1 1 calc R
C31 C 0.577(2) 0.1249(18) 1.3928(18) 0.345(14) Uiso 1 1 d D
H31A H 0.6013 0.1814 1.3717 0.414 Uiso 1 1 calc RD
H31B H 0.5300 0.0684 1.3396 0.414 Uiso 1 1 calc RD
C32 C 0.479(3) 0.160(2) 1.436(2) 0.360(13) Uani 1 1 d DU
H32A H 0.5089 0.2304 1.4802 0.433 Uiso 1 1 calc R
H32B H 0.4545 0.1154 1.4694 0.433 Uiso 1 1 calc R
C33 C 0.6982(18) 0.0872(14) 1.3957(8) 0.251(8) Uani 1 1 d D
H33A H 0.7653 0.1376 1.3881 0.301 Uiso 1 1 calc RD
H33B H 0.6945 0.0217 1.3434 0.301 Uiso 1 1 calc RD
C34 C 0.745(2) 0.0665(17) 1.4789(15) 0.314(11) Uani 1 1 d DU
H34A H 0.6708 0.0534 1.5100 0.377 Uiso 1 1 calc R
H34B H 0.7942 0.0061 1.4625 0.377 Uiso 1 1 calc R
C35 C 0.8247(17) 0.1564(16) 1.5317(9) 0.266(9) Uani 1 1 d D
H35A H 0.7712 0.2132 1.5560 0.320 Uiso 1 1 calc R
H35B H 0.8865 0.1766 1.4953 0.320 Uiso 1 1 calc RD
C36 C 0.8863(10) 0.1464(7) 1.6973(7) 0.099(3) Uani 1 1 d .
H36 H 0.8022 0.1428 1.7163 0.119 Uiso 1 1 calc R
C37 C 1.0904(10) 0.1626(7) 1.6941(7) 0.112(3) Uani 1 1 d .
H37 H 1.1808 0.1717 1.7122 0.134 Uiso 1 1 calc R
N1 N 0.3979(4) 0.3612(3) 1.0740(3) 0.0462(12) Uani 1 1 d .
C17 C 0.3177(6) 0.3353(5) 1.1295(5) 0.0604(17) Uani 1 1 d .
H17 H 0.2269 0.3149 1.1137 0.072 Uiso 1 1 calc R
N3 N 0.5055(5) 0.3713(4) 1.2001(4) 0.0557(13) Uani 1 1 d .
N4 N -0.0165(4) 0.2215(4) 1.0518(4) 0.0585(14) Uani 1 1 d .
N5 N -0.0900(6) 0.2870(4) 1.1882(4) 0.0789(17) Uani 1 1 d .
N6 N -0.0322(5) 0.1984(4) 1.1778(4) 0.0630(14) Uani 1 1 d .
N7 N 0.9093(11) 0.1378(8) 1.6175(7) 0.152(4) Uani 1 1 d D
N8 N 1.0409(13) 0.1503(8) 1.6123(7) 0.158(4) Uani 1 1 d .
N9 N 0.9967(6) 0.1608(4) 1.7484(4) 0.0675(15) Uani 1 1 d .
O1 O 0.1623(4) 0.0848(3) 0.9060(3) 0.0766(13) Uani 1 1 d .
O2 O 0.2884(4) 0.2016(3) 0.8712(3) 0.0639(12) Uani 1 1 d .
O3 O 0.7732(3) 0.1787(3) 0.8810(3) 0.0657(12) Uani 1 1 d .
O4 O 0.8475(3) 0.0305(3) 0.8759(3) 0.0637(12) Uani 1 1 d .
O5 O 0.6115(3) 0.4325(3) 0.9692(3) 0.0497(10) Uani 1 1 d .
O6 O 0.4920(3) 0.3646(3) 0.8350(3) 0.0599(11) Uani 1 1 d .
O7 O 1.0974(3) 0.3625(3) 0.9428(3) 0.0455(9) Uani 1 1 d .
O8 O 1.1983(3) 0.4380(3) 0.8600(3) 0.0574(11) Uani 1 1 d .
O1W O 0.4904(16) -0.1690(12) 1.3153(11) 0.179(6) Uiso 0.50 1 d P
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
N1 Cd1 O6 123.82(14) . .
N1 Cd1 O2 89.59(15) . .
O6 Cd1 O2 86.87(15) . .
N1 Cd1 O8 145.16(14) . 1_455
O6 Cd1 O8 90.39(13) . 1_455
O2 Cd1 O8 99.63(14) . 1_455
N1 Cd1 O5 85.00(15) . 2_667
O6 Cd1 O5 101.77(13) . 2_667
O2 Cd1 O5 171.34(14) . 2_667
O8 Cd1 O5 81.23(14) 1_455 2_667
N1 Cd1 O7 96.67(14) . 1_455
O6 Cd1 O7 136.51(13) . 1_455
O2 Cd1 O7 77.45(12) . 1_455
O8 Cd1 O7 53.75(12) 1_455 1_455
O5 Cd1 O7 96.43(11) 2_667 1_455
O1 Cd2 N9 99.62(19) . 1_454
O1 Cd2 N4 89.35(17) . .
N9 Cd2 N4 170.94(19) 1_454 .
O1 Cd2 O3 141.68(14) . 1_455
N9 Cd2 O3 85.94(19) 1_454 1_455
N4 Cd2 O3 86.17(16) . 1_455
O1 Cd2 O7 110.38(14) . 1_455
N9 Cd2 O7 90.95(16) 1_454 1_455
N4 Cd2 O7 87.16(15) . 1_455
O3 Cd2 O7 107.38(12) 1_455 1_455
O1 Cd2 O4 86.47(14) . 1_455
N9 Cd2 O4 95.29(17) 1_454 1_455
N4 Cd2 O4 83.84(15) . 1_455
O3 Cd2 O4 55.21(12) 1_455 1_455
O7 Cd2 O4 160.82(11) 1_455 1_455
O1 Cd2 C8 113.87(16) . 1_455
N9 Cd2 C8 92.6(2) 1_454 1_455
N4 Cd2 C8 82.42(17) . 1_455
O3 Cd2 C8 27.83(13) 1_455 1_455
O7 Cd2 C8 134.27(14) 1_455 1_455
O4 Cd2 C8 27.50(13) 1_455 1_455
O1 C1 O2 123.3(5) . .
O1 C1 C2 117.2(6) . .
O2 C1 C2 119.5(5) . .
C3 C2 C7 118.9(4) . .
C3 C2 C1 120.3(5) . .
C7 C2 C1 120.8(5) . .
C2 C3 C4 121.2(5) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C3 C4 C5 119.7(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 120.2(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.3(4) . .
C7 C6 C8 120.6(5) . .
C5 C6 C8 120.0(4) . .
C6 C7 C2 120.8(5) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O4 C8 O3 122.5(5) . .
O4 C8 C6 119.6(5) . .
O3 C8 C6 117.9(5) . .
O4 C8 Cd2 63.1(3) . 1_655
O3 C8 Cd2 59.8(3) . 1_655
C6 C8 Cd2 173.5(4) . 1_655
O5 C9 O6 122.8(5) . .
O5 C9 C10 120.0(5) . .
O6 C9 C10 117.2(6) . .
C11 C10 C15 119.0(4) . .
C11 C10 C9 119.8(5) . .
C15 C10 C9 121.1(5) . .
C10 C11 C12 120.5(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 119.1(5) . .
C13 C12 C16 120.8(5) . .
C11 C12 C16 120.0(5) . .
C12 C13 C14 121.0(5) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 119.0(5) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C10 121.2(5) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
O8 C16 O7 121.4(5) . .
O8 C16 C12 119.4(5) . .
O7 C16 C12 119.1(5) . .
C17 N2 N3 102.7(5) . .
N3 C18 N1 110.8(5) . .
N3 C18 H18 124.6 . .
N1 C18 H18 124.6 . .
N3 C19 C20 112.3(5) . .
N3 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
N3 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 111.4(7) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 C20 113.5(6) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 111.8(6) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
C23 C23 C22 111.7(7) 2_768 .
C23 C23 H23A 109.3 2_768 .
C22 C23 H23A 109.3 . .
C23 C23 H23B 109.3 2_768 .
C22 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
N6 C24 N4 110.8(5) . .
N6 C24 H24 124.6 . .
N4 C24 H24 124.6 . .
N5 C25 N4 114.4(6) . .
N5 C25 H25 122.8 . .
N4 C25 H25 122.8 . .
N6 C26 C27 109.8(6) . .
N6 C26 H26A 109.7 . .
C27 C26 H26A 109.7 . .
N6 C26 H26B 109.7 . .
C27 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 112.8(10) . .
C28 C27 H27A 109.0 . .
C26 C27 H27A 109.0 . .
C28 C27 H27B 109.0 . .
C26 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C27 C28 C29 119.0(14) . .
C27 C28 H28A 107.6 . .
C29 C28 H28A 107.6 . .
C27 C28 H28B 107.6 . .
C29 C28 H28B 107.6 . .
H28A C28 H28B 107.0 . .
C30 C29 C28 106.9(16) . .
C30 C29 H29A 110.3 . .
C28 C29 H29A 110.3 . .
C30 C29 H29B 110.3 . .
C28 C29 H29B 110.3 . .
H29A C29 H29B 108.6 . .
C32 C30 C29 109.6(17) . .
C32 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
C32 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
C32 C31 C33 147(3) . .
C32 C31 H31A 100.2 . .
C33 C31 H31A 100.2 . .
C32 C31 H31B 100.2 . .
C33 C31 H31B 100.2 . .
H31A C31 H31B 104.2 . .
C31 C32 C30 116(3) . .
C31 C32 H32A 108.3 . .
C30 C32 H32A 108.3 . .
C31 C32 H32B 108.3 . .
C30 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
C31 C33 C34 119(2) . .
C31 C33 H33A 107.7 . .
C34 C33 H33A 107.7 . .
C31 C33 H33B 107.7 . .
C34 C33 H33B 107.7 . .
H33A C33 H33B 107.1 . .
C35 C34 C33 104.4(15) . .
C35 C34 H34A 110.9 . .
C33 C34 H34A 110.9 . .
C35 C34 H34B 110.9 . .
C33 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
C34 C35 N7 110.4(17) . .
C34 C35 H35A 109.6 . .
N7 C35 H35A 109.6 . .
C34 C35 H35B 109.6 . .
N7 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
N7 C36 N9 110.5(9) . .
N7 C36 H36 124.8 . .
N9 C36 H36 124.8 . .
N8 C37 N9 112.5(9) . .
N8 C37 H37 123.8 . .
N9 C37 H37 123.8 . .
C18 N1 C17 101.8(5) . .
C18 N1 Cd1 127.3(4) . .
C17 N1 Cd1 130.5(4) . .
N2 C17 N1 115.4(5) . .
N2 C17 H17 122.3 . .
N1 C17 H17 122.3 . .
C18 N3 N2 109.3(5) . .
C18 N3 C19 129.1(5) . .
N2 N3 C19 121.6(5) . .
C24 N4 C25 102.8(5) . .
C24 N4 Cd2 126.6(4) . .
C25 N4 Cd2 129.6(5) . .
C25 N5 N6 102.3(5) . .
C24 N6 N5 109.7(5) . .
C24 N6 C26 129.2(6) . .
N5 N6 C26 121.0(6) . .
C36 N7 N8 110.5(9) . .
C36 N7 C35 134.6(12) . .
N8 N7 C35 110.9(12) . .
C37 N8 N7 102.4(8) . .
C36 N9 C37 104.1(7) . .
C36 N9 Cd2 123.0(6) . 1_656
C37 N9 Cd2 132.8(6) . 1_656
C1 O1 Cd2 111.8(4) . .
C1 O2 Cd1 141.6(4) . .
C8 O3 Cd2 92.3(3) . 1_655
C8 O4 Cd2 89.4(3) . 1_655
C9 O5 Cd1 120.1(3) . 2_667
C9 O6 Cd1 101.3(4) . .
C16 O7 Cd2 119.0(3) . 1_655
C16 O7 Cd1 86.4(3) . 1_655
Cd2 O7 Cd1 111.88(13) 1_655 1_655
C16 O8 Cd1 98.3(3) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.266(5) .
Cd1 O6 2.272(3) .
Cd1 O2 2.296(4) .
Cd1 O8 2.306(4) 1_455
Cd1 O5 2.406(4) 2_667
Cd1 O7 2.545(3) 1_455
Cd2 O1 2.225(4) .
Cd2 N9 2.302(6) 1_454
Cd2 N4 2.320(5) .
Cd2 O3 2.349(3) 1_455
Cd2 O7 2.359(4) 1_455
Cd2 O4 2.421(4) 1_455
Cd2 C8 2.715(5) 1_455
C1 O1 1.254(6) .
C1 O2 1.255(6) .
C1 C2 1.484(7) .
C2 C3 1.379(7) .
C2 C7 1.388(6) .
C3 C4 1.380(7) .
C3 H3 0.9300 .
C4 C5 1.383(7) .
C4 H4 0.9300 .
C5 C6 1.390(7) .
C5 H5 0.9300 .
C6 C7 1.387(6) .
C6 C8 1.494(7) .
C7 H7 0.9300 .
C8 O4 1.254(6) .
C8 O3 1.269(6) .
C8 Cd2 2.715(5) 1_655
C9 O5 1.244(6) .
C9 O6 1.279(6) .
C9 C10 1.510(7) .
C10 C11 1.379(6) .
C10 C15 1.387(7) .
C11 C12 1.385(6) .
C11 H11 0.9300 .
C12 C13 1.368(7) .
C12 C16 1.508(7) .
C13 C14 1.389(7) .
C13 H13 0.9300 .
C14 C15 1.359(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O8 1.246(6) .
C16 O7 1.280(6) .
N2 C17 1.294(8) .
N2 N3 1.363(6) .
C18 N3 1.320(7) .
C18 N1 1.326(7) .
C18 H18 0.9300 .
C19 N3 1.447(7) .
C19 C20 1.463(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.553(10) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.508(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.568(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C23 1.508(12) 2_768
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N6 1.310(7) .
C24 N4 1.312(7) .
C24 H24 0.9300 .
C25 N5 1.308(8) .
C25 N4 1.352(8) .
C25 H25 0.9300 .
C26 N6 1.458(8) .
C26 C27 1.582(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.367(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.558(16) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.389(16) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C32 1.37(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.27(2) .
C31 C33 1.388(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.513(19) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.357(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N7 1.680(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N7 1.273(10) .
C36 N9 1.299(9) .
C36 H36 0.9300 .
C37 N8 1.312(11) .
C37 N9 1.334(9) .
C37 H37 0.9300 .
N1 C17 1.359(7) .
C17 H17 0.9300 .
N5 N6 1.361(7) .
N7 N8 1.347(11) .
N9 Cd2 2.302(6) 1_656
O3 Cd2 2.349(3) 1_655
O4 Cd2 2.421(4) 1_655
O5 Cd1 2.406(4) 2_667
O7 Cd2 2.359(4) 1_655
O7 Cd1 2.545(3) 1_655
O8 Cd1 2.306(4) 1_655
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
O1 C1 C2 C3 7.6(9) . .
O2 C1 C2 C3 -170.7(5) . .
O1 C1 C2 C7 -170.5(5) . .
O2 C1 C2 C7 11.2(9) . .
C7 C2 C3 C4 -1.4(9) . .
C1 C2 C3 C4 -179.6(6) . .
C2 C3 C4 C5 0.2(9) . .
C3 C4 C5 C6 1.5(9) . .
C4 C5 C6 C7 -2.0(9) . .
C4 C5 C6 C8 174.2(6) . .
C5 C6 C7 C2 0.8(8) . .
C8 C6 C7 C2 -175.4(5) . .
C3 C2 C7 C6 0.9(8) . .
C1 C2 C7 C6 179.1(5) . .
C7 C6 C8 O4 -178.9(5) . .
C5 C6 C8 O4 4.9(9) . .
C7 C6 C8 O3 0.3(8) . .
C5 C6 C8 O3 -175.9(5) . .
C7 C6 C8 Cd2 68(4) . 1_655
C5 C6 C8 Cd2 -108(3) . 1_655
O5 C9 C10 C11 23.4(7) . .
O6 C9 C10 C11 -157.2(5) . .
O5 C9 C10 C15 -154.1(5) . .
O6 C9 C10 C15 25.4(7) . .
C15 C10 C11 C12 -0.5(7) . .
C9 C10 C11 C12 -178.0(4) . .
C10 C11 C12 C13 3.5(7) . .
C10 C11 C12 C16 -175.8(4) . .
C11 C12 C13 C14 -4.0(8) . .
C16 C12 C13 C14 175.3(5) . .
C12 C13 C14 C15 1.4(9) . .
C13 C14 C15 C10 1.8(9) . .
C11 C10 C15 C14 -2.2(8) . .
C9 C10 C15 C14 175.2(5) . .
C13 C12 C16 O8 19.4(8) . .
C11 C12 C16 O8 -161.3(5) . .
C13 C12 C16 O7 -158.0(5) . .
C11 C12 C16 O7 21.3(7) . .
N3 C19 C20 C21 169.9(6) . .
C19 C20 C21 C22 66.2(10) . .
C20 C21 C22 C23 -178.1(7) . .
C21 C22 C23 C23 179.0(8) . 2_768
N6 C26 C27 C28 -177.7(10) . .
C26 C27 C28 C29 173.3(12) . .
C27 C28 C29 C30 -67(2) . .
C28 C29 C30 C32 -160(2) . .
C33 C31 C32 C30 -166(3) . .
C29 C30 C32 C31 -176(2) . .
C32 C31 C33 C34 7(5) . .
C31 C33 C34 C35 -95(2) . .
C33 C34 C35 N7 -168.8(12) . .
N3 C18 N1 C17 0.4(6) . .
N3 C18 N1 Cd1 174.2(3) . .
O6 Cd1 N1 C18 31.5(5) . .
O2 Cd1 N1 C18 117.4(4) . .
O8 Cd1 N1 C18 -136.2(4) 1_455 .
O5 Cd1 N1 C18 -69.3(4) 2_667 .
O7 Cd1 N1 C18 -165.2(4) 1_455 .
O6 Cd1 N1 C17 -156.4(4) . .
O2 Cd1 N1 C17 -70.5(5) . .
O8 Cd1 N1 C17 35.9(6) 1_455 .
O5 Cd1 N1 C17 102.7(5) 2_667 .
O7 Cd1 N1 C17 6.8(5) 1_455 .
N3 N2 C17 N1 -1.0(7) . .
C18 N1 C17 N2 0.4(7) . .
Cd1 N1 C17 N2 -173.2(4) . .
N1 C18 N3 N2 -1.0(7) . .
N1 C18 N3 C19 177.9(5) . .
C17 N2 N3 C18 1.1(7) . .
C17 N2 N3 C19 -177.8(5) . .
C20 C19 N3 C18 116.0(7) . .
C20 C19 N3 N2 -65.3(8) . .
N6 C24 N4 C25 -1.0(6) . .
N6 C24 N4 Cd2 -170.7(4) . .
N5 C25 N4 C24 0.4(8) . .
N5 C25 N4 Cd2 169.7(5) . .
O1 Cd2 N4 C24 -27.8(5) . .
N9 Cd2 N4 C24 143.6(10) 1_454 .
O3 Cd2 N4 C24 114.1(5) 1_455 .
O7 Cd2 N4 C24 -138.3(5) 1_455 .
O4 Cd2 N4 C24 58.7(5) 1_455 .
C8 Cd2 N4 C24 86.4(5) 1_455 .
O1 Cd2 N4 C25 165.2(5) . .
N9 Cd2 N4 C25 -23.3(14) 1_454 .
O3 Cd2 N4 C25 -52.9(5) 1_455 .
O7 Cd2 N4 C25 54.8(5) 1_455 .
O4 Cd2 N4 C25 -108.3(5) 1_455 .
C8 Cd2 N4 C25 -80.6(5) 1_455 .
N4 C25 N5 N6 0.3(8) . .
N4 C24 N6 N5 1.3(7) . .
N4 C24 N6 C26 -176.7(6) . .
C25 N5 N6 C24 -0.9(7) . .
C25 N5 N6 C26 177.2(6) . .
C27 C26 N6 C24 88.0(9) . .
C27 C26 N6 N5 -89.7(8) . .
N9 C36 N7 N8 -2.3(13) . .
N9 C36 N7 C35 -156.8(13) . .
C34 C35 N7 C36 -88(2) . .
C34 C35 N7 N8 117.8(17) . .
N9 C37 N8 N7 -1.5(12) . .
C36 N7 N8 C37 2.3(14) . .
C35 N7 N8 C37 163.2(10) . .
N7 C36 N9 C37 1.3(10) . .
N7 C36 N9 Cd2 178.6(6) . 1_656
N8 C37 N9 C36 0.3(10) . .
N8 C37 N9 Cd2 -176.6(6) . 1_656
O2 C1 O1 Cd2 1.6(8) . .
C2 C1 O1 Cd2 -176.6(4) . .
N9 Cd2 O1 C1 62.8(4) 1_454 .
N4 Cd2 O1 C1 -118.5(4) . .
O3 Cd2 O1 C1 158.5(4) 1_455 .
O7 Cd2 O1 C1 -31.8(5) 1_455 .
O4 Cd2 O1 C1 157.6(4) 1_455 .
C8 Cd2 O1 C1 160.0(4) 1_455 .
O1 C1 O2 Cd1 89.6(8) . .
C2 C1 O2 Cd1 -92.2(7) . .
N1 Cd1 O2 C1 7.0(6) . .
O6 Cd1 O2 C1 130.9(6) . .
O8 Cd1 O2 C1 -139.3(5) 1_455 .
O5 Cd1 O2 C1 -44.3(12) 2_667 .
O7 Cd1 O2 C1 -90.0(6) 1_455 .
O4 C8 O3 Cd2 -7.8(6) . 1_655
C6 C8 O3 Cd2 173.0(5) . 1_655
O3 C8 O4 Cd2 7.6(6) . 1_655
C6 C8 O4 Cd2 -173.3(5) . 1_655
O6 C9 O5 Cd1 -105.5(5) . 2_667
C10 C9 O5 Cd1 73.9(5) . 2_667
O5 C9 O6 Cd1 0.3(6) . .
C10 C9 O6 Cd1 -179.1(3) . .
N1 Cd1 O6 C9 -33.6(4) . .
O2 Cd1 O6 C9 -121.0(3) . .
O8 Cd1 O6 C9 139.3(3) 1_455 .
O5 Cd1 O6 C9 58.2(3) 2_667 .
O7 Cd1 O6 C9 170.9(3) 1_455 .
O8 C16 O7 Cd2 -117.3(5) . 1_655
C12 C16 O7 Cd2 60.0(5) . 1_655
O8 C16 O7 Cd1 -4.3(5) . 1_655
C12 C16 O7 Cd1 173.1(4) . 1_655
O7 C16 O8 Cd1 4.7(6) . 1_655
C12 C16 O8 Cd1 -172.6(4) . 1_655
