#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:05:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179612 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507651.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_4507651
loop_
_publ_author_name
'Cui, Jiehu'
'Yang, Qingxiang'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, Structures, Photochemical and Magnetic Properties of Novel
 Divalent Cd/Mn Coordination Polymers Based on a Semirigid Tripodal
 Carboxylate Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1694
_journal_paper_doi               10.1021/cg400015v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C62 H50 Cd3 N8 O22'
_chemical_formula_weight         1596.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.278(3)
_cell_length_b                   11.0227(18)
_cell_length_c                   18.580(3)
_cell_measurement_temperature    291(2)
_cell_volume                     3158.0(9)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'phi and omega scans'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18112
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+11.6054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                5162
_reflns_number_total             6208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400015v_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4507651
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4685(3) 0.9788(4) 0.2302(3) 0.0377(11) Uani 1 1 d . . .
C2 C 0.5262(3) 0.9907(4) 0.1902(3) 0.0318(10) Uani 1 1 d . . .
C3 C 0.5757(3) 0.8930(5) 0.1858(3) 0.0409(12) Uani 1 1 d . . .
H3 H 0.5710 0.8171 0.2054 0.049 Uiso 1 1 calc R . .
C4 C 0.6322(4) 0.9111(5) 0.1516(3) 0.0453(13) Uani 1 1 d . . .
C5 C 0.6399(3) 1.0222(5) 0.1220(3) 0.0389(11) Uani 1 1 d . . .
H5 H 0.6776 1.0328 0.0992 0.047 Uiso 1 1 calc R . .
C6 C 0.5904(3) 1.1185(5) 0.1265(3) 0.0384(11) Uani 1 1 d . . .
C7 C 0.5342(3) 1.1046(5) 0.1610(3) 0.0352(11) Uani 1 1 d . . .
H7 H 0.5023 1.1703 0.1647 0.042 Uiso 1 1 calc R . .
C8 C 0.7210(3) 0.7956(4) 0.1076(3) 0.0322(10) Uani 1 1 d . . .
C9 C 0.8030(3) 0.7406(5) 0.1438(3) 0.0396(12) Uani 1 1 d . . .
H9 H 0.8290 0.7221 0.1986 0.048 Uiso 1 1 calc R . .
C10 C 0.8447(4) 0.7143(5) 0.0976(3) 0.0468(13) Uani 1 1 d . . .
H10 H 0.8992 0.6783 0.1215 0.056 Uiso 1 1 calc R . .
C11 C 0.8062(3) 0.7410(4) 0.0159(3) 0.0367(11) Uani 1 1 d . . .
C12 C 0.7264(3) 0.7957(5) -0.0196(3) 0.0413(12) Uani 1 1 d . . .
H12 H 0.7014 0.8165 -0.0739 0.050 Uiso 1 1 calc R . .
C13 C 0.6828(3) 0.8201(5) 0.0271(3) 0.0373(11) Uani 1 1 d . . .
H13 H 0.6274 0.8534 0.0028 0.045 Uiso 1 1 calc R . .
C14 C 0.8531(3) 0.7102(5) -0.0321(3) 0.0363(11) Uani 1 1 d . . .
C15 C 0.6505(3) 1.2569(5) 0.0677(3) 0.0412(12) Uani 1 1 d . . .
C16 C 0.6254(3) 1.2421(5) -0.0144(3) 0.0385(11) Uani 1 1 d . . .
H16 H 0.5719 1.2076 -0.0476 0.046 Uiso 1 1 calc R . .
C17 C 0.6801(3) 1.2791(5) -0.0466(3) 0.0430(12) Uani 1 1 d . . .
H17 H 0.6639 1.2690 -0.1013 0.052 Uiso 1 1 calc R . .
C18 C 0.7612(3) 1.3324(4) 0.0050(3) 0.0334(10) Uani 1 1 d . . .
C19 C 0.7856(3) 1.3461(4) 0.0857(3) 0.0337(10) Uani 1 1 d . . .
H19 H 0.8387 1.3812 0.1193 0.040 Uiso 1 1 calc R . .
C20 C 0.7301(3) 1.3070(4) 0.1175(3) 0.0379(11) Uani 1 1 d . . .
H20 H 0.7469 1.3150 0.1724 0.045 Uiso 1 1 calc R . .
C21 C 0.8201(3) 1.3798(4) -0.0292(3) 0.0319(10) Uani 1 1 d . . .
C22 C 0.2403(3) 0.9318(5) 0.1466(3) 0.0375(11) Uani 1 1 d . . .
H22 H 0.2916 0.9605 0.1482 0.045 Uiso 1 1 calc R . .
C23 C 0.1600(4) 0.9676(5) 0.0846(3) 0.0477(14) Uani 1 1 d . . .
H23 H 0.1578 1.0204 0.0447 0.057 Uiso 1 1 calc R . .
C24 C 0.0845(3) 0.9242(4) 0.0830(3) 0.0355(11) Uani 1 1 d . . .
C25 C 0.0856(3) 0.8482(5) 0.1420(3) 0.0376(11) Uani 1 1 d . . .
H25 H 0.0340 0.8214 0.1410 0.045 Uiso 1 1 calc R . .
C26 C 0.1665(3) 0.8112(5) 0.2046(3) 0.0416(12) Uani 1 1 d . . .
H26A H 0.1684 0.7589 0.2446 0.050 Uiso 1 1 calc R . .
C27 C 0.5136(4) 0.4975(5) 0.0972(3) 0.0446(13) Uani 1 1 d . . .
C28 C 0.5761(4) 0.5348(5) 0.1726(3) 0.0472(14) Uani 1 1 d . . .
H28 H 0.6284 0.5669 0.1783 0.057 Uiso 1 1 calc R . .
C29 C 0.5606(4) 0.5241(5) 0.2395(3) 0.0397(11) Uani 1 1 d . . .
H29 H 0.6024 0.5490 0.2900 0.048 Uiso 1 1 calc R . .
N4 N 0.4825(3) 0.4761(4) 0.2310(2) 0.0380(10) Uani 1 1 d . . .
C30 C 0.4200(4) 0.4388(5) 0.1556(3) 0.0423(12) Uani 1 1 d . . .
H30 H 0.3677 0.4068 0.1499 0.051 Uiso 1 1 calc R . .
C31 C 0.4355(3) 0.4495(5) 0.0887(3) 0.0396(11) Uani 1 1 d . . .
H31 H 0.3937 0.4246 0.0383 0.047 Uiso 1 1 calc R . .
Cd1 Cd 0.37491(2) 0.80571(3) 0.309966(18) 0.02145(8) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.0000 0.5000 0.02380(11) Uani 1 2 d S . .
N1 N 0.2421(3) 0.8525(4) 0.2061(2) 0.0373(10) Uani 1 1 d . A .
N2 N 0.0014(3) 0.9559(4) 0.0220(3) 0.0430(11) Uani 1 1 d . . .
N3 N 0.5322(3) 0.5137(4) 0.0340(2) 0.0360(9) Uani 1 1 d . . .
O1 O 0.4447(2) 1.0707(3) 0.25084(18) 0.0296(7) Uani 1 1 d . . .
O2 O 0.4513(2) 0.8711(3) 0.24238(19) 0.0320(7) Uani 1 1 d . A .
O3 O 0.6822(2) 0.8084(3) 0.15733(19) 0.0364(8) Uani 1 1 d . . .
O4 O 0.93037(19) 0.6767(3) 0.00166(18) 0.0299(7) Uani 1 1 d . . .
O5 O 0.81078(18) 0.7239(2) -0.11344(16) 0.0213(6) Uani 1 1 d . . .
O6 O 0.5933(2) 1.2303(3) 0.0989(2) 0.0365(8) Uani 1 1 d . . .
O7 O 0.8992(2) 1.3960(3) 0.01917(19) 0.0375(8) Uani 1 1 d . . .
O8 O 0.7892(2) 1.4007(3) -0.10271(19) 0.0356(8) Uani 1 1 d . . .
O9 O 0.3985(2) 1.0026(3) 0.36480(18) 0.0342(7) Uani 1 1 d . A .
H9X H 0.3509 1.0295 0.3614 0.041 Uiso 1 1 d R . .
H9Y H 0.4150 1.0496 0.3382 0.041 Uiso 1 1 d R . .
O11 O 0.5018(2) 0.7109(3) 0.38728(18) 0.0335(7) Uani 1 1 d . A .
H11X H 0.4903 0.6312 0.4010 0.040 Uiso 1 1 d R . .
H11Y H 0.5492 0.7638 0.3954 0.040 Uiso 1 1 d R . .
O10A O 0.3412(18) 0.626(3) 0.2574(17) 0.038(4) Uani 0.50 1 d P A 1
H10A H 0.3631 0.6148 0.2187 0.046 Uiso 0.25 1 d PR A 1
H10C H 0.3651 0.5652 0.2986 0.046 Uiso 0.25 1 d PR A 1
H10D H 0.3084 0.5848 0.2802 0.046 Uiso 0.25 1 d PR A 1
H10F H 0.3064 0.6343 0.2002 0.046 Uiso 0.25 1 d PR A 1
O10B O 0.331(2) 0.616(3) 0.2743(18) 0.046(5) Uani 0.50 1 d P A 2
H10B H 0.3489 0.5878 0.2354 0.055 Uiso 0.25 1 d PR A 2
H10G H 0.3563 0.5656 0.3216 0.055 Uiso 0.25 1 d PR A 2
H10H H 0.3003 0.5883 0.3037 0.055 Uiso 0.25 1 d PR A 2
H10J H 0.2928 0.6105 0.2174 0.055 Uiso 0.25 1 d PR A 2
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
O1 C1 O2 125.7(5) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 115.6(4) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 121.5(4) . .
C7 C2 C1 118.4(4) . .
C2 C3 C4 119.1(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 O3 125.8(5) . .
C5 C4 C3 121.5(5) . .
O3 C4 C3 112.5(5) . .
C4 C5 C6 118.9(5) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
O6 C6 C5 123.3(5) . .
O6 C6 C7 115.4(5) . .
C5 C6 C7 121.4(5) . .
C6 C7 C2 119.1(5) . .
C6 C7 H7 120.4 . .
C2 C7 H7 120.4 . .
C13 C8 O3 125.2(4) . .
C13 C8 C9 119.8(4) . .
O3 C8 C9 114.6(4) . .
C10 C9 C8 119.4(5) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.7(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.1(5) . .
C12 C11 C14 120.8(5) . .
C10 C11 C14 119.1(5) . .
C11 C12 C13 119.3(5) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C8 C13 C12 120.6(4) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
O4 C14 O5 120.6(4) . .
O4 C14 C11 120.9(4) . .
O5 C14 C11 118.4(4) . .
C20 C15 O6 119.1(5) . .
C20 C15 C16 120.3(5) . .
O6 C15 C16 120.4(5) . .
C17 C16 C15 120.1(5) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 119.1(5) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 120.4(5) . .
C19 C18 C21 119.2(4) . .
C17 C18 C21 120.3(4) . .
C18 C19 C20 119.8(5) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 120.3(5) . .
C15 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
O8 C21 O7 123.0(4) . .
O8 C21 C18 119.2(4) . .
O7 C21 C18 117.7(4) . .
N1 C22 C23 119.1(5) . .
N1 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 119.8(5) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 121.5(5) . .
C25 C24 N2 115.6(5) . .
C23 C24 N2 122.8(5) . .
C24 C25 C26 118.9(5) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N1 C26 C25 120.0(4) . .
N1 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
N3 C27 C28 116.9(5) . .
N3 C27 C31 123.1(5) . .
C28 C27 C31 120.0(5) . .
C27 C28 C29 120.0(5) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
N4 C29 C28 120.0(5) . .
N4 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 N4 C30 120.0(4) . .
N4 C30 C31 120.0(5) . .
N4 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C27 120.0(5) . .
C30 C31 H31 120.0 . .
C27 C31 H31 120.0 . .
O10A Cd1 O5 92.6(5) . 4_576
O10A Cd1 O10B 11.5(9) . .
O5 Cd1 O10B 81.2(5) 4_576 .
O10A Cd1 O11 81.4(8) . .
O5 Cd1 O11 98.51(11) 4_576 .
O10B Cd1 O11 81.9(9) . .
O10A Cd1 N1 82.1(8) . .
O5 Cd1 N1 88.44(13) 4_576 .
O10B Cd1 N1 83.2(9) . .
O11 Cd1 N1 162.37(14) . .
O10A Cd1 O2 98.2(5) . .
O5 Cd1 O2 169.12(11) 4_576 .
O10B Cd1 O2 109.6(5) . .
O11 Cd1 O2 82.05(12) . .
N1 Cd1 O2 94.17(13) . .
O10A Cd1 O9 174.9(7) . .
O5 Cd1 O9 84.00(11) 4_576 .
O10B Cd1 O9 165.0(6) . .
O11 Cd1 O9 102.82(11) . .
N1 Cd1 O9 93.97(13) . .
O2 Cd1 O9 85.29(12) . .
O7 Cd2 O7 180.00(16) 4_586 2_645
O7 Cd2 O4 91.01(12) 4_586 2_655
O7 Cd2 O4 88.99(12) 2_645 2_655
O7 Cd2 O4 88.99(12) 4_586 4_576
O7 Cd2 O4 91.01(12) 2_645 4_576
O4 Cd2 O4 180.00(16) 2_655 4_576
O7 Cd2 O9 84.52(12) 4_586 .
O7 Cd2 O9 95.48(12) 2_645 .
O4 Cd2 O9 96.85(11) 2_655 .
O4 Cd2 O9 83.15(11) 4_576 .
O7 Cd2 O9 95.48(12) 4_586 3_676
O7 Cd2 O9 84.52(12) 2_645 3_676
O4 Cd2 O9 83.15(11) 2_655 3_676
O4 Cd2 O9 96.85(11) 4_576 3_676
O9 Cd2 O9 179.999(1) . 3_676
C26 N1 C22 120.6(4) . .
C26 N1 Cd1 121.6(3) . .
C22 N1 Cd1 117.6(3) . .
N2 N2 C24 116.1(6) 3_575 .
N3 N3 C27 112.4(5) 3_665 .
C1 O2 Cd1 128.7(3) . .
C8 O3 C4 120.3(4) . .
C14 O4 Cd2 133.8(3) . 2_645
C14 O5 Cd1 122.1(3) . 4_675
C6 O6 C15 120.6(4) . .
C21 O7 Cd2 128.8(3) . 2_655
Cd2 O9 Cd1 110.82(12) . .
Cd2 O9 H9X 108.5 . .
Cd1 O9 H9X 108.5 . .
Cd2 O9 H9Y 110.4 . .
Cd1 O9 H9Y 110.4 . .
H9X O9 H9Y 108.2 . .
Cd1 O11 H11X 109.5 . .
Cd1 O11 H11Y 109.4 . .
H11X O11 H11Y 141.1 . .
Cd1 O10A H10A 109.8 . .
Cd1 O10A H10C 110.3 . .
H10A O10A H10C 109.5 . .
Cd1 O10A H10D 109.1 . .
H10A O10A H10D 141.1 . .
H10C O10A H10D 56.3 . .
Cd1 O10A H10F 108.6 . .
H10A O10A H10F 56.3 . .
H10C O10A H10F 141.1 . .
H10D O10A H10F 109.5 . .
Cd1 O10A H10B 142.8 . .
H10A O10A H10B 34.1 . .
H10C O10A H10B 84.9 . .
H10D O10A H10B 107.5 . .
H10F O10A H10B 64.1 . .
Cd1 O10A H10G 98.9 . .
H10A O10A H10G 130.1 . .
H10C O10A H10G 20.6 . .
H10D O10A H10G 42.2 . .
H10F O10A H10G 147.0 . .
H10B O10A H10G 103.7 . .
Cd1 O10A H10H 95.9 . .
H10A O10A H10H 154.2 . .
H10C O10A H10H 57.1 . .
H10D O10A H10H 13.5 . .
H10F O10A H10H 118.1 . .
H10B O10A H10H 120.2 . .
H10G O10A H10H 39.1 . .
Cd1 O10A H10J 122.6 . .
H10A O10A H10J 83.3 . .
H10C O10A H10J 117.2 . .
H10D O10A H10J 75.3 . .
H10F O10A H10J 34.2 . .
H10B O10A H10J 73.4 . .
H10G O10A H10J 114.5 . .
H10H O10A H10J 84.6 . .
Cd1 O10B H10A 91.6 . .
Cd1 O10B H10C 114.9 . .
H10A O10B H10C 88.1 . .
Cd1 O10B H10D 133.5 . .
H10A O10B H10D 133.6 . .
H10C O10B H10D 82.4 . .
Cd1 O10B H10F 94.1 . .
H10A O10B H10F 39.8 . .
H10C O10B H10F 122.2 . .
H10D O10B H10F 113.3 . .
Cd1 O10B H10B 109.8 . .
H10A O10B H10B 18.5 . .
H10C O10B H10B 77.7 . .
H10D O10B H10B 116.2 . .
H10F O10B H10B 44.8 . .
Cd1 O10B H10G 108.2 . .
H10A O10B H10G 120.4 . .
H10C O10B H10G 32.4 . .
H10D O10B H10G 63.0 . .
H10F O10B H10G 151.8 . .
H10B O10B H10G 109.5 . .
Cd1 O10B H10H 109.2 . .
H10A O10B H10H 159.1 . .
H10C O10B H10H 85.3 . .
H10D O10B H10H 25.8 . .
H10F O10B H10H 132.4 . .
H10B O10B H10H 141.1 . .
H10G O10B H10H 56.3 . .
Cd1 O10B H10J 110.7 . .
H10A O10B H10J 58.7 . .
H10C O10B H10J 123.4 . .
H10D O10B H10J 89.7 . .
H10F O10B H10J 23.6 . .
H10B O10B H10J 56.3 . .
H10G O10B H10J 141.1 . .
H10H O10B H10J 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.219(6) .
C1 O2 1.268(6) .
C1 C2 1.496(7) .
C2 C3 1.399(7) .
C2 C7 1.399(7) .
C3 C4 1.399(8) .
C3 H3 0.9300 .
C4 C5 1.373(7) .
C4 O3 1.398(6) .
C5 C6 1.389(7) .
C5 H5 0.9300 .
C6 O6 1.344(6) .
C6 C7 1.394(7) .
C7 H7 0.9300 .
C8 C13 1.362(6) .
C8 O3 1.373(5) .
C8 C9 1.402(6) .
C9 C10 1.378(7) .
C9 H9 0.9300 .
C10 C11 1.386(7) .
C10 H10 0.9300 .
C11 C12 1.370(7) .
C11 C14 1.490(7) .
C12 C13 1.408(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.248(6) .
C14 O5 1.357(5) .
C15 C20 1.381(7) .
C15 O6 1.385(5) .
C15 C16 1.394(7) .
C16 C17 1.389(7) .
C16 H16 0.9300 .
C17 C18 1.420(7) .
C17 H17 0.9300 .
C18 C19 1.372(6) .
C18 C21 1.515(7) .
C19 C20 1.401(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O8 1.243(5) .
C21 O7 1.265(5) .
C22 N1 1.398(6) .
C22 C23 1.401(7) .
C22 H22 0.9300 .
C23 C24 1.377(8) .
C23 H23 0.9300 .
C24 C25 1.375(7) .
C24 N2 1.414(6) .
C25 C26 1.417(7) .
C25 H25 0.9300 .
C26 N1 1.371(7) .
C26 H26A 0.9300 .
C27 N3 1.362(7) .
C27 C28 1.390(8) .
C27 C31 1.390(7) .
C28 C29 1.390(7) .
C28 H28 0.9300 .
C29 N4 1.390(7) .
C29 H29 0.9300 .
N4 C30 1.390(7) .
C30 C31 1.390(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
Cd1 O10A 2.17(3) .
Cd1 O5 2.187(3) 4_576
Cd1 O10B 2.23(3) .
Cd1 O11 2.262(3) .
Cd1 N1 2.294(4) .
Cd1 O2 2.310(3) .
Cd1 O9 2.353(3) .
Cd2 O7 2.243(3) 4_586
Cd2 O7 2.243(3) 2_645
Cd2 O4 2.297(3) 2_655
Cd2 O4 2.297(3) 4_576
Cd2 O9 2.326(3) .
Cd2 O9 2.326(3) 3_676
N2 N2 1.258(9) 3_575
N3 N3 1.287(8) 3_665
O4 Cd2 2.297(3) 2_645
O5 Cd1 2.187(3) 4_675
O7 Cd2 2.243(3) 2_655
O9 H9X 0.8499 .
O9 H9Y 0.8500 .
O11 H11X 0.9601 .
O11 H11Y 0.9601 .
O10A H10A 0.9600 .
O10A H10C 0.9600 .
O10A H10D 0.9600 .
O10A H10F 0.9600 .
O10A H10B 0.6422 .
O10A H10G 1.2862 .
O10A H10H 1.4002 .
O10A H10J 0.8478 .
O10B H10A 1.3800 .
O10B H10C 0.7906 .
O10B H10D 0.5579 .
O10B H10F 1.2612 .
O10B H10B 0.9600 .
O10B H10G 0.9600 .
O10B H10H 0.9600 .
O10B H10J 0.9600 .
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 161.4(5) . .
O2 C1 C2 C3 -16.1(7) . .
O1 C1 C2 C7 -14.8(7) . .
O2 C1 C2 C7 167.8(4) . .
C7 C2 C3 C4 -0.4(7) . .
C1 C2 C3 C4 -176.5(5) . .
C2 C3 C4 C5 -0.3(8) . .
C2 C3 C4 O3 175.1(4) . .
O3 C4 C5 C6 -174.6(5) . .
C3 C4 C5 C6 0.2(8) . .
C4 C5 C6 O6 -179.8(5) . .
C4 C5 C6 C7 0.7(8) . .
O6 C6 C7 C2 179.1(4) . .
C5 C6 C7 C2 -1.4(8) . .
C3 C2 C7 C6 1.2(7) . .
C1 C2 C7 C6 177.4(4) . .
C13 C8 C9 C10 1.3(8) . .
O3 C8 C9 C10 174.7(5) . .
C8 C9 C10 C11 -0.4(9) . .
C9 C10 C11 C12 1.0(9) . .
C9 C10 C11 C14 -179.5(5) . .
C10 C11 C12 C13 -2.4(8) . .
C14 C11 C12 C13 178.1(5) . .
O3 C8 C13 C12 -175.4(5) . .
C9 C8 C13 C12 -2.8(8) . .
C11 C12 C13 C8 3.4(8) . .
C12 C11 C14 O4 169.6(5) . .
C10 C11 C14 O4 -9.9(8) . .
C12 C11 C14 O5 -7.9(7) . .
C10 C11 C14 O5 172.6(5) . .
C20 C15 C16 C17 -0.6(8) . .
O6 C15 C16 C17 174.3(5) . .
C15 C16 C17 C18 -0.4(8) . .
C16 C17 C18 C19 0.7(8) . .
C16 C17 C18 C21 -176.6(4) . .
C17 C18 C19 C20 0.1(7) . .
C21 C18 C19 C20 177.4(4) . .
O6 C15 C20 C19 -173.5(4) . .
C16 C15 C20 C19 1.4(8) . .
C18 C19 C20 C15 -1.2(7) . .
C19 C18 C21 O8 -158.9(5) . .
C17 C18 C21 O8 18.4(7) . .
C19 C18 C21 O7 21.3(7) . .
C17 C18 C21 O7 -161.4(5) . .
N1 C22 C23 C24 -0.1(8) . .
C22 C23 C24 C25 1.4(8) . .
C22 C23 C24 N2 -179.6(5) . .
C23 C24 C25 C26 -1.8(8) . .
N2 C24 C25 C26 179.2(5) . .
C24 C25 C26 N1 0.9(8) . .
N3 C27 C28 C29 178.2(5) . .
C31 C27 C28 C29 0.0(8) . .
C27 C28 C29 N4 0.0(8) . .
C28 C29 N4 C30 0.0(8) . .
C29 N4 C30 C31 0.0(7) . .
N4 C30 C31 C27 0.0(8) . .
N3 C27 C31 C30 -178.1(5) . .
C28 C27 C31 C30 0.0(8) . .
C25 C26 N1 C22 0.4(8) . .
C25 C26 N1 Cd1 176.1(4) . .
C23 C22 N1 C26 -0.8(8) . .
C23 C22 N1 Cd1 -176.6(4) . .
O10A Cd1 N1 C26 69.1(6) . .
O5 Cd1 N1 C26 -23.7(4) 4_576 .
O10B Cd1 N1 C26 57.6(7) . .
O11 Cd1 N1 C26 90.1(6) . .
O2 Cd1 N1 C26 166.9(4) . .
O9 Cd1 N1 C26 -107.6(4) . .
O10A Cd1 N1 C22 -115.1(6) . .
O5 Cd1 N1 C22 152.1(4) 4_576 .
O10B Cd1 N1 C22 -126.7(7) . .
O11 Cd1 N1 C22 -94.2(5) . .
O2 Cd1 N1 C22 -17.4(4) . .
O9 Cd1 N1 C22 68.2(4) . .
C25 C24 N2 N2 165.4(6) . 3_575
C23 C24 N2 N2 -13.6(9) . 3_575
C28 C27 N3 N3 -174.4(5) . 3_665
C31 C27 N3 N3 3.8(8) . 3_665
O1 C1 O2 Cd1 -2.3(8) . .
C2 C1 O2 Cd1 174.9(3) . .
O10A Cd1 O2 C1 159.2(9) . .
O5 Cd1 O2 C1 -27.0(8) 4_576 .
O10B Cd1 O2 C1 160.9(10) . .
O11 Cd1 O2 C1 -120.7(4) . .
N1 Cd1 O2 C1 76.6(4) . .
O9 Cd1 O2 C1 -17.0(4) . .
C13 C8 O3 C4 -43.4(7) . .
C9 C8 O3 C4 143.6(5) . .
C5 C4 O3 C8 -24.4(8) . .
C3 C4 O3 C8 160.4(4) . .
O5 C14 O4 Cd2 -66.2(6) . 2_645
C11 C14 O4 Cd2 116.4(4) . 2_645
O4 C14 O5 Cd1 -1.9(6) . 4_675
C11 C14 O5 Cd1 175.6(3) . 4_675
C5 C6 O6 C15 -3.4(7) . .
C7 C6 O6 C15 176.2(4) . .
C20 C15 O6 C6 -94.7(6) . .
C16 C15 O6 C6 90.4(6) . .
O8 C21 O7 Cd2 14.8(7) . 2_655
C18 C21 O7 Cd2 -165.4(3) . 2_655
O7 Cd2 O9 Cd1 -128.43(16) 4_586 .
O7 Cd2 O9 Cd1 51.57(16) 2_645 .
O4 Cd2 O9 Cd1 141.21(14) 2_655 .
O4 Cd2 O9 Cd1 -38.79(14) 4_576 .
O9 Cd2 O9 Cd1 -113(4) 3_676 .
O10A Cd1 O9 Cd2 119(7) . .
O5 Cd1 O9 Cd2 70.45(14) 4_576 .
O10B Cd1 O9 Cd2 80(3) . .
O11 Cd1 O9 Cd2 -26.95(17) . .
N1 Cd1 O9 Cd2 158.46(16) . .
O2 Cd1 O9 Cd2 -107.68(15) . .
