#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220013.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_7220013
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C74 H52 Cd3 N4 O18'
_chemical_formula_sum            'C74 H52 Cd3 N4 O18'
_chemical_formula_weight         1622.40
_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
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.825(5)
_cell_angle_beta                 108.484(6)
_cell_angle_gamma                99.617(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4063(9)
_cell_length_b                   12.4905(7)
_cell_length_c                   12.9267(9)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2444
_cell_measurement_theta_min      3.0299
_cell_volume                     1655.3(2)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0535
_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)+(0.0548P)²+0.3468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                4227
_reflns_number_total             5982
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-4
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_database_code               7220013
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 1.0000 0.0000 1.0000 0.03958(18) Uani 1 2 d S
Cd2 Cd 1.28570(4) 0.14834(3) 1.26340(3) 0.04061(16) Uani 1 1 d .
C1 C 1.0597(7) 0.0307(5) 1.2733(5) 0.0434(15) Uani 1 1 d .
C2 C 0.9591(6) -0.0318(4) 1.3056(4) 0.0393(14) Uani 1 1 d .
C3 C 0.8363(7) -0.0212(6) 1.2698(6) 0.061(2) Uani 1 1 d .
H3 H 0.8111 0.0221 1.2201 0.074 Uiso 1 1 calc R
C4 C 0.7504(8) -0.0756(7) 1.3085(7) 0.085(3) Uani 1 1 d .
H4 H 0.6686 -0.0643 1.2891 0.102 Uiso 1 1 calc R
C5 C 0.7840(7) -0.1460(6) 1.3753(6) 0.0628(19) Uani 1 1 d .
H5 H 0.7242 -0.1852 1.3979 0.075 Uiso 1 1 calc R
C6 C 0.9042(6) -0.1578(4) 1.4077(5) 0.0392(14) Uani 1 1 d .
C7 C 0.9953(6) -0.0991(4) 1.3777(4) 0.0365(13) Uani 1 1 d .
H7 H 1.0795 -0.1041 1.4051 0.044 Uiso 1 1 calc R
C8 C 1.0398(6) -0.2719(5) 1.4812(5) 0.0458(15) Uani 1 1 d .
H8A H 1.1116 -0.2232 1.5467 0.055 Uiso 1 1 calc R
H8B H 1.0601 -0.2710 1.4139 0.055 Uiso 1 1 calc R
C9 C 1.0160(5) -0.3899(4) 1.4923(4) 0.0348(13) Uani 1 1 d .
C10 C 0.9519(5) -0.4785(4) 1.3954(4) 0.0361(13) Uani 1 1 d .
C11 C 0.9384(5) -0.5901(4) 1.4026(4) 0.0334(12) Uani 1 1 d .
C12 C 0.8907(7) -0.4566(5) 1.2815(4) 0.0510(17) Uani 1 1 d .
H12A H 0.8136 -0.5157 1.2361 0.061 Uiso 1 1 calc R
H12B H 0.8676 -0.3850 1.2929 0.061 Uiso 1 1 calc R
C13 C 0.9131(9) -0.4555(7) 1.1123(6) 0.073(2) Uani 1 1 d .
C14 C 0.8644(11) -0.5574(7) 1.0304(7) 0.103(4) Uani 1 1 d .
H14 H 0.8716 -0.6240 1.0507 0.123 Uiso 1 1 calc R
C15 C 0.8066(12) -0.5611(8) 0.9214(7) 0.119(4) Uani 1 1 d .
H15 H 0.7767 -0.6300 0.8659 0.143 Uiso 1 1 calc R
C16 C 0.7914(11) -0.4624(7) 0.8913(7) 0.106(4) Uani 1 1 d .
H16 H 0.7484 -0.4657 0.8160 0.127 Uiso 1 1 calc R
C17 C 0.8402(8) -0.3583(6) 0.9733(5) 0.071(2) Uani 1 1 d .
C18 C 0.9014(7) -0.3580(6) 1.0845(5) 0.0598(19) Uani 1 1 d .
H18 H 0.9350 -0.2898 1.1410 0.072 Uiso 1 1 calc R
C19 C 0.8280(7) -0.2526(6) 0.9408(5) 0.0528(17) Uani 1 1 d .
C20 C 0.8804(6) -0.6848(5) 1.2971(4) 0.0424(14) Uani 1 1 d .
H20A H 0.9051 -0.6643 1.2372 0.051 Uiso 1 1 calc R
H20B H 0.9097 -0.7511 1.3102 0.051 Uiso 1 1 calc R
C21 C 0.6750(6) -0.7716(5) 1.1561(5) 0.0445(14) Uani 1 1 d .
C22 C 0.5473(7) -0.7742(6) 1.1189(6) 0.072(2) Uani 1 1 d .
H22 H 0.5138 -0.7341 1.1666 0.086 Uiso 1 1 calc R
C23 C 0.4696(8) -0.8365(8) 1.0109(7) 0.097(3) Uani 1 1 d .
H23 H 0.3833 -0.8375 0.9842 0.117 Uiso 1 1 calc R
C24 C 0.5197(8) -0.8969(9) 0.9427(7) 0.104(3) Uani 1 1 d .
H24 H 0.4662 -0.9407 0.8702 0.125 Uiso 1 1 calc R
C25 C 0.6463(7) -0.8946(6) 0.9782(5) 0.0610(19) Uani 1 1 d .
C26 C 0.7253(6) -0.8309(5) 1.0878(5) 0.0454(15) Uani 1 1 d .
H26 H 0.8118 -0.8290 1.1140 0.054 Uiso 1 1 calc R
C27 C 0.7034(8) -0.9635(6) 0.9062(5) 0.0614(19) Uani 1 1 d .
C28 C 1.5546(7) 0.1079(7) 1.4279(7) 0.073(2) Uani 1 1 d .
H28 H 1.5465 0.0575 1.3608 0.088 Uiso 1 1 calc R
C29 C 1.6412(8) 0.1048(8) 1.5269(8) 0.084(3) Uani 1 1 d .
H29 H 1.6929 0.0546 1.5274 0.101 Uiso 1 1 calc R
C30 C 1.6502(9) 0.1746(10) 1.6224(9) 0.104(4) Uani 1 1 d .
H30 H 1.7070 0.1720 1.6912 0.125 Uiso 1 1 calc R
C31 C 1.5760(9) 0.2516(8) 1.6211(6) 0.093(3) Uani 1 1 d .
H31 H 1.5826 0.3005 1.6886 0.112 Uiso 1 1 calc R
C32 C 1.4917(7) 0.2552(6) 1.5186(5) 0.0571(18) Uani 1 1 d .
C33 C 1.4130(7) 0.3346(6) 1.5072(5) 0.0544(17) Uani 1 1 d .
C34 C 1.4348(9) 0.4321(7) 1.5913(7) 0.081(3) Uani 1 1 d .
H34 H 1.4999 0.4466 1.6613 0.097 Uiso 1 1 calc R
C35 C 1.3615(11) 0.5070(8) 1.5725(10) 0.102(3) Uani 1 1 d .
H35 H 1.3750 0.5719 1.6295 0.122 Uiso 1 1 calc R
C36 C 1.2714(10) 0.4857(7) 1.4723(11) 0.092(3) Uani 1 1 d .
H36 H 1.2226 0.5372 1.4568 0.111 Uiso 1 1 calc R
C37 C 1.2497(7) 0.3878(6) 1.3910(7) 0.070(2) Uani 1 1 d .
H37 H 1.1829 0.3726 1.3219 0.084 Uiso 1 1 calc R
N1 N 1.4793(5) 0.1817(4) 1.4231(4) 0.0527(13) Uani 1 1 d .
N2 N 1.3199(5) 0.3131(4) 1.4062(4) 0.0499(13) Uani 1 1 d .
O1 O 1.0273(5) 0.0763(3) 1.1933(3) 0.0540(12) Uani 1 1 d .
O2 O 1.1730(4) 0.0368(3) 1.3291(3) 0.0506(11) Uani 1 1 d .
O3 O 0.9278(4) -0.2317(3) 1.4731(3) 0.0488(11) Uani 1 1 d .
O4 O 0.9763(5) -0.4544(4) 1.2255(3) 0.0675(14) Uani 1 1 d .
O5 O 0.9056(6) -0.1659(4) 1.0079(4) 0.0790(16) Uani 1 1 d .
O6 O 0.7488(5) -0.2609(4) 0.8462(4) 0.0755(15) Uani 1 1 d .
O7 O 0.7451(4) -0.7083(4) 1.2648(3) 0.0532(11) Uani 1 1 d .
O8 O 0.8150(5) -0.9557(5) 0.9394(4) 0.0771(16) Uani 1 1 d .
O9 O 0.6256(5) -1.0282(5) 0.8154(4) 0.0867(17) 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
O5 Cd1 O5 180.000 2_757 .
O5 Cd1 O8 88.5(2) 2_757 1_565
O5 Cd1 O8 91.5(2) . 1_565
O5 Cd1 O8 91.5(2) 2_757 2_747
O5 Cd1 O8 88.5(2) . 2_747
O8 Cd1 O8 180.000 1_565 2_747
O5 Cd1 O1 91.19(16) 2_757 .
O5 Cd1 O1 88.81(16) . .
O8 Cd1 O1 91.75(17) 1_565 .
O8 Cd1 O1 88.25(17) 2_747 .
O5 Cd1 O1 88.81(16) 2_757 2_757
O5 Cd1 O1 91.19(16) . 2_757
O8 Cd1 O1 88.25(17) 1_565 2_757
O8 Cd1 O1 91.75(17) 2_747 2_757
O1 Cd1 O1 180.000 . 2_757
O6 Cd2 O9 104.6(2) 2_757 2_747
O6 Cd2 O2 137.49(19) 2_757 .
O9 Cd2 O2 100.4(2) 2_747 .
O6 Cd2 N2 82.86(18) 2_757 .
O9 Cd2 N2 146.15(19) 2_747 .
O2 Cd2 N2 94.98(16) . .
O6 Cd2 N1 123.82(19) 2_757 .
O9 Cd2 N1 81.70(19) 2_747 .
O2 Cd2 N1 93.23(17) . .
N2 Cd2 N1 67.39(19) . .
O2 C1 O1 123.1(6) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 119.5(6) . .
C3 C2 C7 120.2(6) . .
C3 C2 C1 122.0(5) . .
C7 C2 C1 117.7(6) . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 121.0(7) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.3(6) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 121.6(5) . .
C5 C6 O3 114.9(5) . .
C7 C6 O3 123.5(5) . .
C6 C7 C2 118.7(6) . .
C6 C7 H7 120.7 . .
C2 C7 H7 120.7 . .
O3 C8 C9 109.0(5) . .
O3 C8 H8A 109.9 . .
C9 C8 H8A 109.9 . .
O3 C8 H8B 109.9 . .
C9 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
C10 C9 C11 120.6(5) . 2_748
C10 C9 C8 118.8(4) . .
C11 C9 C8 120.5(5) 2_748 .
C9 C10 C11 119.8(4) . .
C9 C10 C12 120.8(5) . .
C11 C10 C12 119.3(5) . .
C9 C11 C10 119.4(5) 2_748 .
C9 C11 C20 121.0(5) 2_748 .
C10 C11 C20 119.6(4) . .
O4 C12 C10 109.3(5) . .
O4 C12 H12A 109.8 . .
C10 C12 H12A 109.8 . .
O4 C12 H12B 109.8 . .
C10 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C18 C13 C14 120.7(6) . .
C18 C13 O4 120.6(7) . .
C14 C13 O4 118.7(6) . .
C15 C14 C13 120.2(7) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(8) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 120.4(7) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 117.6(6) . .
C18 C17 C19 121.9(6) . .
C16 C17 C19 120.5(6) . .
C13 C18 C17 121.0(7) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
O5 C19 O6 126.7(6) . .
O5 C19 C17 115.6(6) . .
O6 C19 C17 117.4(6) . .
O7 C20 C11 108.3(5) . .
O7 C20 H20A 110.0 . .
C11 C20 H20A 110.0 . .
O7 C20 H20B 110.0 . .
C11 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
C26 C21 O7 123.3(6) . .
C26 C21 C22 121.0(6) . .
O7 C21 C22 115.7(6) . .
C23 C22 C21 119.5(7) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 119.5(8) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 121.6(7) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 118.9(7) . .
C24 C25 C27 122.7(6) . .
C26 C25 C27 118.3(6) . .
C21 C26 C25 119.5(6) . .
C21 C26 H26 120.2 . .
C25 C26 H26 120.3 . .
O8 C27 O9 124.8(7) . .
O8 C27 C25 120.1(6) . .
O9 C27 C25 115.0(7) . .
N1 C28 C29 122.7(8) . .
N1 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C30 C29 C28 118.5(9) . .
C30 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
C29 C30 C31 120.5(8) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 119.5(9) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
N1 C32 C31 119.7(8) . .
N1 C32 C33 116.3(5) . .
C31 C32 C33 124.0(7) . .
N2 C33 C34 120.2(7) . .
N2 C33 C32 116.1(6) . .
C34 C33 C32 123.6(7) . .
C35 C34 C33 120.6(9) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C36 C35 C34 118.7(9) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C37 119.8(9) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
N2 C37 C36 123.0(8) . .
N2 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
C32 N1 C28 119.0(6) . .
C32 N1 Cd2 116.9(4) . .
C28 N1 Cd2 121.4(5) . .
C37 N2 C33 117.7(6) . .
C37 N2 Cd2 122.5(5) . .
C33 N2 Cd2 119.8(4) . .
C1 O1 Cd1 127.2(4) . .
C1 O2 Cd2 104.7(3) . .
C6 O3 C8 116.3(4) . .
C12 O4 C13 109.6(6) . .
C19 O5 Cd1 137.1(4) . .
C19 O6 Cd2 134.7(4) . 2_757
C21 O7 C20 116.4(5) . .
C27 O8 Cd1 160.9(6) . 1_545
C27 O9 Cd2 111.2(5) . 2_747
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.208(5) 2_757
Cd1 O5 2.208(5) .
Cd1 O8 2.212(5) 1_565
Cd1 O8 2.212(5) 2_747
Cd1 O1 2.384(4) .
Cd1 O1 2.384(4) 2_757
Cd2 O6 2.188(4) 2_757
Cd2 O9 2.201(5) 2_747
Cd2 O2 2.211(4) .
Cd2 N2 2.348(5) .
Cd2 N1 2.400(5) .
C1 O2 1.245(7) .
C1 O1 1.264(6) .
C1 C2 1.498(8) .
C2 C3 1.367(9) .
C2 C7 1.392(7) .
C3 C4 1.377(10) .
C3 H3 0.9300 .
C4 C5 1.371(9) .
C4 H4 0.9300 .
C5 C6 1.344(9) .
C5 H5 0.9300 .
C6 C7 1.373(8) .
C6 O3 1.377(6) .
C7 H7 0.9300 .
C8 O3 1.430(7) .
C8 C9 1.498(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.382(8) .
C9 C11 1.384(7) 2_748
C10 C11 1.402(7) .
C10 C12 1.519(7) .
C11 C9 1.384(7) 2_748
C11 C20 1.483(7) .
C12 O4 1.389(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.354(9) .
C13 C14 1.374(11) .
C13 O4 1.407(8) .
C14 C15 1.340(10) .
C14 H14 0.9300 .
C15 C16 1.389(11) .
C15 H15 0.9300 .
C16 C17 1.394(10) .
C16 H16 0.9300 .
C17 C18 1.383(8) .
C17 C19 1.481(9) .
C18 H18 0.9300 .
C19 O5 1.231(7) .
C19 O6 1.240(7) .
C20 O7 1.425(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.362(8) .
C21 O7 1.364(7) .
C21 C22 1.375(9) .
C22 C23 1.371(10) .
C22 H22 0.9300 .
C23 C24 1.366(11) .
C23 H23 0.9300 .
C24 C25 1.363(10) .
C24 H24 0.9300 .
C25 C26 1.393(8) .
C25 C27 1.509(10) .
C26 H26 0.9300 .
C27 O8 1.186(9) .
C27 O9 1.237(8) .
C28 N1 1.358(9) .
C28 C29 1.359(10) .
C28 H28 0.9300 .
C29 C30 1.321(13) .
C29 H29 0.9300 .
C30 C31 1.382(14) .
C30 H30 0.9300 .
C31 C32 1.383(10) .
C31 H31 0.9300 .
C32 N1 1.330(8) .
C32 C33 1.444(10) .
C33 N2 1.337(8) .
C33 C34 1.382(10) .
C34 C35 1.364(13) .
C34 H34 0.9300 .
C35 C36 1.315(13) .
C35 H35 0.9300 .
C36 C37 1.368(12) .
C36 H36 0.9300 .
C37 N2 1.332(9) .
C37 H37 0.9300 .
O6 Cd2 2.188(4) 2_757
O8 Cd1 2.212(5) 1_545
O9 Cd2 2.201(5) 2_747
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
O2 C1 C2 C3 163.9(6) . .
O1 C1 C2 C3 -14.7(9) . .
O2 C1 C2 C7 -13.7(8) . .
O1 C1 C2 C7 167.7(5) . .
C7 C2 C3 C4 1.6(10) . .
C1 C2 C3 C4 -175.9(7) . .
C2 C3 C4 C5 -4.7(13) . .
C3 C4 C5 C6 3.2(13) . .
C4 C5 C6 C7 1.5(11) . .
C4 C5 C6 O3 -179.1(7) . .
C5 C6 C7 C2 -4.5(9) . .
O3 C6 C7 C2 176.1(5) . .
C3 C2 C7 C6 2.8(9) . .
C1 C2 C7 C6 -179.5(5) . .
O3 C8 C9 C10 82.3(7) . .
O3 C8 C9 C11 -100.0(6) . 2_748
C11 C9 C10 C11 -3.3(9) 2_748 .
C8 C9 C10 C11 174.3(5) . .
C11 C9 C10 C12 174.1(6) 2_748 .
C8 C9 C10 C12 -8.2(9) . .
C9 C10 C11 C9 3.3(9) . 2_748
C12 C10 C11 C9 -174.2(6) . 2_748
C9 C10 C11 C20 -174.3(6) . .
C12 C10 C11 C20 8.3(8) . .
C9 C10 C12 O4 93.1(7) . .
C11 C10 C12 O4 -89.4(7) . .
C18 C13 C14 C15 1.2(16) . .
O4 C13 C14 C15 -178.2(10) . .
C13 C14 C15 C16 -2.5(18) . .
C14 C15 C16 C17 2.4(18) . .
C15 C16 C17 C18 -1.1(15) . .
C15 C16 C17 C19 177.8(10) . .
C14 C13 C18 C17 0.1(13) . .
O4 C13 C18 C17 179.5(7) . .
C16 C17 C18 C13 -0.1(13) . .
C19 C17 C18 C13 -179.1(8) . .
C18 C17 C19 O5 21.2(11) . .
C16 C17 C19 O5 -157.7(9) . .
C18 C17 C19 O6 -164.2(7) . .
C16 C17 C19 O6 16.9(12) . .
C9 C11 C20 O7 98.0(6) 2_748 .
C10 C11 C20 O7 -84.5(6) . .
C26 C21 C22 C23 -0.7(11) . .
O7 C21 C22 C23 -179.6(7) . .
C21 C22 C23 C24 1.4(14) . .
C22 C23 C24 C25 -1.8(17) . .
C23 C24 C25 C26 1.5(15) . .
C23 C24 C25 C27 177.9(9) . .
O7 C21 C26 C25 179.2(6) . .
C22 C21 C26 C25 0.4(10) . .
C24 C25 C26 C21 -0.8(11) . .
C27 C25 C26 C21 -177.4(6) . .
C24 C25 C27 O8 177.4(9) . .
C26 C25 C27 O8 -6.1(11) . .
C24 C25 C27 O9 -4.7(12) . .
C26 C25 C27 O9 171.8(7) . .
N1 C28 C29 C30 1.6(13) . .
C28 C29 C30 C31 -2.1(15) . .
C29 C30 C31 C32 0.0(15) . .
C30 C31 C32 N1 2.7(13) . .
C30 C31 C32 C33 -177.8(8) . .
N1 C32 C33 N2 12.0(9) . .
C31 C32 C33 N2 -167.4(7) . .
N1 C32 C33 C34 -163.9(6) . .
C31 C32 C33 C34 16.6(11) . .
N2 C33 C34 C35 0.2(11) . .
C32 C33 C34 C35 176.0(8) . .
C33 C34 C35 C36 -1.2(13) . .
C34 C35 C36 C37 2.5(14) . .
C35 C36 C37 N2 -3.0(13) . .
C31 C32 N1 C28 -3.2(10) . .
C33 C32 N1 C28 177.3(6) . .
C31 C32 N1 Cd2 158.5(6) . .
C33 C32 N1 Cd2 -20.9(8) . .
C29 C28 N1 C32 1.0(11) . .
C29 C28 N1 Cd2 -159.8(6) . .
O6 Cd2 N1 C32 80.0(5) 2_757 .
O9 Cd2 N1 C32 -177.9(5) 2_747 .
O2 Cd2 N1 C32 -77.9(5) . .
N2 Cd2 N1 C32 16.2(4) . .
O6 Cd2 N1 C28 -118.8(6) 2_757 .
O9 Cd2 N1 C28 -16.7(6) 2_747 .
O2 Cd2 N1 C28 83.4(6) . .
N2 Cd2 N1 C28 177.4(6) . .
C36 C37 N2 C33 2.0(10) . .
C36 C37 N2 Cd2 -177.8(6) . .
C34 C33 N2 C37 -0.6(9) . .
C32 C33 N2 C37 -176.6(6) . .
C34 C33 N2 Cd2 179.2(5) . .
C32 C33 N2 Cd2 3.2(7) . .
O6 Cd2 N2 C37 38.7(5) 2_757 .
O9 Cd2 N2 C37 144.4(5) 2_747 .
O2 Cd2 N2 C37 -98.6(5) . .
N1 Cd2 N2 C37 170.0(6) . .
O6 Cd2 N2 C33 -141.1(5) 2_757 .
O9 Cd2 N2 C33 -35.4(6) 2_747 .
O2 Cd2 N2 C33 81.6(4) . .
N1 Cd2 N2 C33 -9.8(4) . .
O2 C1 O1 Cd1 84.7(7) . .
C2 C1 O1 Cd1 -96.7(6) . .
O5 Cd1 O1 C1 -138.7(5) 2_757 .
O5 Cd1 O1 C1 41.3(5) . .
O8 Cd1 O1 C1 132.8(5) 1_565 .
O8 Cd1 O1 C1 -47.2(5) 2_747 .
O1 Cd1 O1 C1 22.6(16) 2_757 .
O1 C1 O2 Cd2 3.8(7) . .
C2 C1 O2 Cd2 -174.8(4) . .
O6 Cd2 O2 C1 11.3(5) 2_757 .
O9 Cd2 O2 C1 -114.2(4) 2_747 .
N2 Cd2 O2 C1 96.1(4) . .
N1 Cd2 O2 C1 163.7(4) . .
C5 C6 O3 C8 162.2(6) . .
C7 C6 O3 C8 -18.3(8) . .
C9 C8 O3 C6 -147.7(5) . .
C10 C12 O4 C13 169.0(5) . .
C18 C13 O4 C12 86.6(9) . .
C14 C13 O4 C12 -94.0(9) . .
O6 C19 O5 Cd1 -23.1(13) . .
C17 C19 O5 Cd1 150.9(6) . .
O5 Cd1 O5 C19 80(95) 2_757 .
O8 Cd1 O5 C19 63.5(8) 1_565 .
O8 Cd1 O5 C19 -116.5(8) 2_747 .
O1 Cd1 O5 C19 155.3(8) . .
O1 Cd1 O5 C19 -24.7(8) 2_757 .
O5 C19 O6 Cd2 9.6(12) . 2_757
C17 C19 O6 Cd2 -164.3(5) . 2_757
C26 C21 O7 C20 14.1(8) . .
C22 C21 O7 C20 -167.1(6) . .
C11 C20 O7 C21 163.6(5) . .
O9 C27 O8 Cd1 -62.8(19) . 1_545
C25 C27 O8 Cd1 114.8(14) . 1_545
O8 C27 O9 Cd2 9.9(10) . 2_747
C25 C27 O9 Cd2 -167.8(5) . 2_747
