#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208114.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_7208114
loop_
_publ_author_name
'Xing, Feifei'
'Bai, Yueling'
'He, Xiang'
'Jia, Juan'
'Zhou, Dong'
'Shao, Min'
'Zhu, Shourong'
_publ_section_title
;
 Novel complexes constructed by flexible 1,2,3,4,5,6-
 cyclohexanehexacarboxylate and transition metal ions -- From 0D
 mononuclear to 3D porous coordination polymers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4312
_journal_paper_doi               10.1039/c2ce25283j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C54 H54 Cd2 N6 O29'
_chemical_formula_weight         1475.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.682(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.700(5)
_cell_length_b                   11.623(3)
_cell_length_c                   29.216(6)
_cell_measurement_reflns_used    5322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.24
_cell_volume                     6167(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30543
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.574
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0828
_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)+(0.1404P)²+57.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                6266
_reflns_number_total             10875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25283j.txt
_cod_data_source_block           090319c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7208114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.80066(3) 0.54964(6) 0.84057(3) 0.0403(2) Uani 1 1 d .
Cd2 Cd 0.30489(4) 0.55553(7) 0.83910(3) 0.0424(2) Uani 1 1 d .
C1 C 0.6476(5) 0.5517(7) 0.7986(4) 0.034(2) Uani 1 1 d .
C2 C 0.5642(4) 0.5721(8) 0.7677(3) 0.0302(19) Uani 1 1 d .
H2 H 0.5594 0.6560 0.7654 0.036 Uiso 1 1 calc R
C3 C 0.5268(5) 0.5321(7) 0.7098(3) 0.0304(19) Uani 1 1 d .
H3 H 0.5514 0.5755 0.6937 0.036 Uiso 1 1 calc R
C4 C 0.4467(5) 0.5739(7) 0.6823(3) 0.032(2) Uani 1 1 d .
H4 H 0.4508 0.6578 0.6855 0.038 Uiso 1 1 calc R
C5 C 0.4007(4) 0.5404(7) 0.7099(3) 0.0274(18) Uani 1 1 d .
H5 H 0.3563 0.5881 0.6936 0.033 Uiso 1 1 calc R
C6 C 0.4427(4) 0.5788(8) 0.7670(3) 0.0311(19) Uani 1 1 d .
H6 H 0.4468 0.6625 0.7652 0.037 Uiso 1 1 calc R
C7 C 0.5235(4) 0.5365(7) 0.7977(3) 0.0273(18) Uani 1 1 d .
H7 H 0.5460 0.5817 0.8300 0.033 Uiso 1 1 calc R
C8 C 0.5317(5) 0.4067(8) 0.6970(4) 0.036(2) Uani 1 1 d .
C9 C 0.4073(5) 0.5524(8) 0.6229(4) 0.040(2) Uani 1 1 d .
C10 C 0.3736(5) 0.4161(8) 0.7054(4) 0.037(2) Uani 1 1 d .
C11 C 0.3970(5) 0.5620(7) 0.7946(4) 0.036(2) Uani 1 1 d .
C12 C 0.5384(5) 0.4114(8) 0.8149(4) 0.037(2) Uani 1 1 d .
C13 C 0.1478(5) 0.5443(8) 0.8013(4) 0.036(2) Uani 1 1 d .
C14 C 0.0641(4) 0.5410(7) 0.7697(3) 0.0295(19) Uani 1 1 d .
H14 H 0.0534 0.4586 0.7638 0.035 Uiso 1 1 calc R
C15 C 0.0289(5) 0.5913(7) 0.7132(4) 0.033(2) Uani 1 1 d .
H15 H 0.0530 0.5519 0.6957 0.040 Uiso 1 1 calc R
C16 C -0.0520(5) 0.5540(8) 0.6846(4) 0.038(2) Uani 1 1 d .
H16 H -0.0490 0.4702 0.6888 0.046 Uiso 1 1 calc R
C17 C -0.0975(5) 0.5912(8) 0.7120(4) 0.036(2) Uani 1 1 d .
H17 H -0.1441 0.5490 0.6943 0.043 Uiso 1 1 calc R
C18 C -0.0577(5) 0.5450(7) 0.7692(4) 0.036(2) Uani 1 1 d .
H18 H -0.0569 0.4617 0.7645 0.043 Uiso 1 1 calc R
C19 C 0.0252(4) 0.5764(7) 0.8007(3) 0.0305(19) Uani 1 1 d .
H19 H 0.0452 0.5250 0.8310 0.037 Uiso 1 1 calc R
C20 C 0.0376(5) 0.7204(8) 0.7069(4) 0.040(2) Uani 1 1 d .
C21 C -0.0890(7) 0.5689(9) 0.6266(4) 0.055(3) Uani 1 1 d .
C22 C -0.1183(5) 0.7168(7) 0.7092(4) 0.033(2) Uani 1 1 d .
C23 C -0.1042(5) 0.5576(8) 0.7961(4) 0.041(2) Uani 1 1 d .
C24 C 0.0476(5) 0.6978(8) 0.8236(4) 0.040(2) Uani 1 1 d .
C25 C 0.8855(6) 0.6319(11) 0.9625(5) 0.060(3) Uani 1 1 d .
H25 H 0.8719 0.7047 0.9477 0.072 Uiso 1 1 calc R
C26 C 0.9242(6) 0.6217(13) 1.0164(5) 0.067(3) Uani 1 1 d .
H26 H 0.9357 0.6867 1.0374 0.080 Uiso 1 1 calc R
C27 C 0.9454(6) 0.5144(13) 1.0383(4) 0.066(3) Uani 1 1 d .
H27 H 0.9716 0.5062 1.0744 0.080 Uiso 1 1 calc R
C28 C 0.9276(6) 0.4200(12) 1.0067(4) 0.061(3) Uani 1 1 d .
H28 H 0.9417 0.3471 1.0212 0.073 Uiso 1 1 calc R
C29 C 0.8874(5) 0.4334(10) 0.9516(4) 0.049(3) Uani 1 1 d .
C30 C 0.8637(5) 0.3330(9) 0.9151(4) 0.046(2) Uani 1 1 d .
C31 C 0.8845(7) 0.2209(11) 0.9299(5) 0.075(4) Uani 1 1 d .
H31 H 0.9167 0.2043 0.9647 0.090 Uiso 1 1 calc R
C32 C 0.8589(8) 0.1348(12) 0.8948(5) 0.079(4) Uani 1 1 d .
H32 H 0.8749 0.0598 0.9051 0.095 Uiso 1 1 calc R
C33 C 0.8091(7) 0.1583(10) 0.8436(5) 0.066(3) Uani 1 1 d .
H33 H 0.7889 0.1001 0.8189 0.079 Uiso 1 1 calc R
C34 C 0.7906(6) 0.2702(10) 0.8310(5) 0.057(3) Uani 1 1 d .
H34 H 0.7577 0.2878 0.7964 0.068 Uiso 1 1 calc R
C35 C 0.3815(6) 0.6019(12) 0.9651(4) 0.062(3) Uani 1 1 d .
H35 H 0.3668 0.6774 0.9547 0.074 Uiso 1 1 calc R
C36 C 0.4211(7) 0.5774(16) 1.0176(5) 0.078(4) Uani 1 1 d .
H36 H 0.4317 0.6354 1.0422 0.093 Uiso 1 1 calc R
C37 C 0.4442(8) 0.4688(17) 1.0332(5) 0.085(5) Uani 1 1 d .
H37 H 0.4711 0.4512 1.0685 0.102 Uiso 1 1 calc R
C38 C 0.4275(6) 0.3838(13) 0.9958(4) 0.066(4) Uani 1 1 d .
H38 H 0.4440 0.3090 1.0061 0.079 Uiso 1 1 calc R
C39 C 0.3865(5) 0.4092(11) 0.9433(4) 0.049(3) Uani 1 1 d .
C40 C 0.3641(5) 0.3223(10) 0.9014(4) 0.052(3) Uani 1 1 d .
C41 C 0.3855(8) 0.2110(12) 0.9119(6) 0.087(5) Uani 1 1 d .
H41 H 0.4139 0.1865 0.9462 0.104 Uiso 1 1 calc R
C42 C 0.3646(9) 0.1329(12) 0.8707(7) 0.092(5) Uani 1 1 d .
H42 H 0.3812 0.0573 0.8772 0.111 Uiso 1 1 calc R
C43 C 0.3208(6) 0.1677(11) 0.8222(5) 0.061(3) Uani 1 1 d .
H43 H 0.3018 0.1151 0.7948 0.074 Uiso 1 1 calc R
C44 C 0.3038(6) 0.2828(11) 0.8129(5) 0.059(3) Uani 1 1 d .
H44 H 0.2766 0.3085 0.7787 0.070 Uiso 1 1 calc R
C45 C 0.6882(7) 0.7721(12) 0.4392(5) 0.069(4) Uani 1 1 d .
H45 H 0.6637 0.7421 0.4056 0.082 Uiso 1 1 calc R
C46 C 0.7068(8) 0.7015(12) 0.4804(5) 0.076(4) Uani 1 1 d .
H46 H 0.6949 0.6237 0.4758 0.091 Uiso 1 1 calc R
C47 C 0.7450(7) 0.7505(11) 0.5310(5) 0.065(3) Uani 1 1 d .
H47 H 0.7604 0.7039 0.5603 0.078 Uiso 1 1 calc R
C48 C 0.7593(6) 0.8663(10) 0.5368(4) 0.055(3) Uani 1 1 d .
H48 H 0.7831 0.8979 0.5701 0.066 Uiso 1 1 calc R
C49 C 0.7391(5) 0.9364(10) 0.4942(4) 0.049(3) Uani 1 1 d .
C50 C 0.7509(5) 1.0607(9) 0.4945(4) 0.047(3) Uani 1 1 d .
C51 C 0.7874(6) 1.1229(11) 0.5398(5) 0.064(3) Uani 1 1 d .
H51 H 0.8076 1.0866 0.5721 0.077 Uiso 1 1 calc R
C52 C 0.7933(7) 1.2383(12) 0.5364(6) 0.079(4) Uani 1 1 d .
H52 H 0.8178 1.2825 0.5665 0.095 Uiso 1 1 calc R
C53 C 0.7619(8) 1.2911(12) 0.4866(6) 0.083(4) Uani 1 1 d .
H53 H 0.7656 1.3701 0.4835 0.100 Uiso 1 1 calc R
C54 C 0.7262(8) 1.2236(12) 0.4432(6) 0.076(4) Uani 1 1 d .
H54 H 0.7048 1.2579 0.4105 0.092 Uiso 1 1 calc R
N1 N 0.8672(4) 0.5395(8) 0.9311(3) 0.048(2) Uani 1 1 d .
N2 N 0.8172(4) 0.3580(7) 0.8657(3) 0.0417(19) Uani 1 1 d .
N3 N 0.3636(4) 0.5202(9) 0.9284(3) 0.050(2) Uani 1 1 d .
N4 N 0.3257(4) 0.3586(7) 0.8521(3) 0.044(2) Uani 1 1 d .
N5 N 0.7046(5) 0.8853(8) 0.4460(3) 0.051(2) Uani 1 1 d .
N6 N 0.7211(5) 1.1095(9) 0.4467(4) 0.058(2) Uani 1 1 d .
O1 O 0.6814(3) 0.5165(6) 0.7750(2) 0.0406(16) Uani 1 1 d .
O2 O 0.6802(3) 0.5800(6) 0.8453(2) 0.0416(16) Uani 1 1 d .
O3 O 0.5975(4) 0.3661(6) 0.7088(3) 0.0477(17) Uani 1 1 d .
H3A H 0.6293 0.4078 0.7307 0.071 Uiso 1 1 calc R
O4 O 0.4767(4) 0.3465(6) 0.6723(3) 0.0513(18) Uani 1 1 d .
O5 O 0.4507(4) 0.5754(8) 0.6038(3) 0.058(2) Uani 1 1 d .
H5A H 0.4270 0.5756 0.5719 0.087 Uiso 1 1 calc R
O6 O 0.3435(4) 0.5252(7) 0.5978(3) 0.0528(19) Uani 1 1 d .
O7 O 0.3195(4) 0.3853(6) 0.6582(3) 0.0543(19) Uani 1 1 d .
H7A H 0.3153 0.4340 0.6366 0.082 Uiso 1 1 calc R
O8 O 0.3936(4) 0.3524(6) 0.7416(3) 0.0518(18) Uani 1 1 d .
O9 O 0.3296(4) 0.5749(6) 0.7698(3) 0.0524(19) Uani 1 1 d .
O10 O 0.4307(4) 0.5405(6) 0.8437(3) 0.0489(18) Uani 1 1 d .
O11 O 0.5191(4) 0.3747(6) 0.8492(3) 0.0504(18) Uani 1 1 d .
H11 H 0.4893 0.4195 0.8503 0.076 Uiso 1 1 calc R
O12 O 0.5729(4) 0.3492(6) 0.8011(3) 0.0489(17) Uani 1 1 d .
O13 O 0.1849(3) 0.5911(6) 0.7816(3) 0.0545(19) Uani 1 1 d .
O14 O 0.1785(3) 0.4942(6) 0.8435(3) 0.0460(17) Uani 1 1 d .
O15 O 0.1048(4) 0.7564(6) 0.7192(3) 0.0558(19) Uani 1 1 d .
H15A H 0.1336 0.7021 0.7301 0.084 Uiso 1 1 calc R
O16 O -0.0129(4) 0.7867(6) 0.6888(3) 0.056(2) Uani 1 1 d .
O17 O -0.0475(7) 0.5950(12) 0.6071(4) 0.112(4) Uani 1 1 d .
O18 O -0.1556(6) 0.5435(8) 0.5987(4) 0.092(3) Uani 1 1 d .
H18A H -0.1763 0.5951 0.5775 0.138 Uiso 1 1 calc R
O19 O -0.1623(3) 0.7534(5) 0.6618(2) 0.0436(16) Uani 1 1 d .
H19A H -0.1664 0.8235 0.6621 0.065 Uiso 1 1 calc R
O20 O -0.0997(4) 0.7751(5) 0.7484(3) 0.0441(16) Uani 1 1 d .
O21 O -0.1701(4) 0.5326(7) 0.7725(3) 0.060(2) Uani 1 1 d .
O22 O -0.0736(4) 0.5871(7) 0.8438(3) 0.058(2) Uani 1 1 d .
O23 O 0.0256(4) 0.7322(7) 0.8568(3) 0.0545(19) Uani 1 1 d .
H23 H -0.0047 0.6865 0.8567 0.082 Uiso 1 1 calc R
O24 O 0.0882(4) 0.7574(6) 0.8147(3) 0.0540(19) Uani 1 1 d .
O1W O 0.7915(4) 0.7444(7) 0.8383(4) 0.078(3) Uani 1 1 d .
O2W O 0.3351(5) 0.7461(8) 0.8592(4) 0.086(3) Uani 1 1 d .
O3W O 0.8926(6) 0.8871(8) 0.8374(5) 0.105(4) Uani 1 1 d .
O5W O 0.2189(7) 0.8781(10) 0.8167(7) 0.186(8) Uani 1 1 d .
O4W O 0.4080(11) 0.5694(19) 0.5011(5) 0.246(11) 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'
Cd Cd -0.8075 1.2024 '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'
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
O1W Cd1 O1 95.8(3) . .
O1W Cd1 N2 164.8(3) . .
O1 Cd1 N2 92.2(3) . .
O1W Cd1 O21 96.4(3) . 1_655
O1 Cd1 O21 83.8(2) . 1_655
N2 Cd1 O21 97.4(3) . 1_655
O1W Cd1 N1 94.5(3) . .
O1 Cd1 N1 138.2(3) . .
N2 Cd1 N1 71.0(3) . .
O21 Cd1 N1 134.9(3) 1_655 .
O1W Cd1 O2 78.3(2) . .
O1 Cd1 O2 52.8(2) . .
N2 Cd1 O2 96.6(2) . .
O21 Cd1 O2 134.7(2) 1_655 .
N1 Cd1 O2 90.4(2) . .
O1W Cd1 O22 84.4(3) . 1_655
O1 Cd1 O22 135.2(2) . 1_655
N2 Cd1 O22 99.0(3) . 1_655
O21 Cd1 O22 51.9(3) 1_655 1_655
N1 Cd1 O22 86.0(3) . 1_655
O2 Cd1 O22 161.9(2) . 1_655
O13 Cd2 O2W 94.6(3) . .
O13 Cd2 N3 131.2(3) . .
O2W Cd2 N3 87.3(4) . .
O13 Cd2 O9 87.6(3) . .
O2W Cd2 O9 89.0(3) . .
N3 Cd2 O9 141.1(3) . .
O13 Cd2 N4 110.5(3) . .
O2W Cd2 N4 154.1(3) . .
N3 Cd2 N4 71.8(3) . .
O9 Cd2 N4 97.9(3) . .
O13 Cd2 O10 141.2(2) . .
O2W Cd2 O10 84.6(3) . .
N3 Cd2 O10 87.6(3) . .
O9 Cd2 O10 53.6(2) . .
N4 Cd2 O10 79.6(3) . .
O2 C1 O1 122.3(8) . .
O2 C1 C2 118.1(8) . .
O1 C1 C2 119.3(8) . .
C7 C2 C3 114.7(7) . .
C7 C2 C1 113.1(7) . .
C3 C2 C1 115.2(7) . .
C7 C2 H2 104.0 . .
C3 C2 H2 104.0 . .
C1 C2 H2 104.0 . .
C8 C3 C2 119.8(7) . .
C8 C3 C4 110.9(7) . .
C2 C3 C4 108.8(7) . .
C8 C3 H3 105.4 . .
C2 C3 H3 105.4 . .
C4 C3 H3 105.4 . .
C9 C4 C5 114.5(7) . .
C9 C4 C3 113.2(7) . .
C5 C4 C3 115.1(7) . .
C9 C4 H4 104.1 . .
C5 C4 H4 104.1 . .
C3 C4 H4 104.1 . .
C10 C5 C4 118.6(7) . .
C10 C5 C6 111.2(7) . .
C4 C5 C6 108.7(6) . .
C10 C5 H5 105.8 . .
C4 C5 H5 105.8 . .
C6 C5 H5 105.8 . .
C11 C6 C7 115.2(7) . .
C11 C6 C5 111.5(7) . .
C7 C6 C5 115.3(7) . .
C11 C6 H6 104.4 . .
C7 C6 H6 104.4 . .
C5 C6 H6 104.4 . .
C12 C7 C2 111.5(7) . .
C12 C7 C6 119.0(7) . .
C2 C7 C6 108.6(7) . .
C12 C7 H7 105.5 . .
C2 C7 H7 105.5 . .
C6 C7 H7 105.6 . .
O4 C8 O3 119.9(8) . .
O4 C8 C3 122.5(8) . .
O3 C8 C3 117.4(8) . .
O6 C9 O5 125.2(9) . .
O6 C9 C4 124.1(9) . .
O5 C9 C4 110.5(8) . .
O8 C10 O7 120.6(9) . .
O8 C10 C5 123.5(8) . .
O7 C10 C5 115.5(9) . .
O9 C11 O10 122.3(9) . .
O9 C11 C6 119.3(9) . .
O10 C11 C6 118.3(8) . .
O12 C12 O11 120.1(9) . .
O12 C12 C7 121.2(8) . .
O11 C12 C7 118.4(8) . .
O13 C13 O14 121.2(8) . .
O13 C13 C14 119.4(8) . .
O14 C13 C14 119.2(8) . .
C13 C14 C19 113.7(7) . .
C13 C14 C15 116.7(7) . .
C19 C14 C15 114.5(7) . .
C13 C14 H14 103.2 . .
C19 C14 H14 103.2 . .
C15 C14 H14 103.2 . .
C16 C15 C20 111.8(7) . .
C16 C15 C14 107.7(7) . .
C20 C15 C14 118.0(8) . .
C16 C15 H15 106.2 . .
C20 C15 H15 106.2 . .
C14 C15 H15 106.2 . .
C15 C16 C17 114.4(7) . .
C15 C16 C21 114.7(9) . .
C17 C16 C21 116.1(8) . .
C15 C16 H16 103.1 . .
C17 C16 H16 103.1 . .
C21 C16 H16 103.1 . .
C22 C17 C16 117.7(8) . .
C22 C17 C18 112.3(8) . .
C16 C17 C18 108.4(7) . .
C22 C17 H17 105.9 . .
C16 C17 H17 105.9 . .
C18 C17 H17 105.9 . .
C23 C18 C19 117.9(8) . .
C23 C18 C17 112.5(7) . .
C19 C18 C17 114.7(7) . .
C23 C18 H18 103.1 . .
C19 C18 H18 103.1 . .
C17 C18 H18 103.1 . .
C14 C19 C18 109.4(7) . .
C14 C19 C24 111.7(7) . .
C18 C19 C24 119.4(7) . .
C14 C19 H19 105.0 . .
C18 C19 H19 105.0 . .
C24 C19 H19 105.0 . .
O16 C20 O15 119.7(9) . .
O16 C20 C15 123.8(9) . .
O15 C20 C15 116.3(8) . .
O17 C21 O18 122.1(12) . .
O17 C21 C16 116.3(10) . .
O18 C21 C16 121.1(12) . .
O20 C22 O19 123.8(8) . .
O20 C22 C17 122.1(8) . .
O19 C22 C17 113.9(8) . .
O21 C23 O22 120.8(10) . .
O21 C23 C18 119.8(10) . .
O22 C23 C18 119.3(9) . .
O24 C24 O23 120.4(9) . .
O24 C24 C19 122.0(8) . .
O23 C24 C19 117.4(9) . .
C26 C25 N1 121.8(12) . .
C26 C25 H25 119.1 . .
N1 C25 H25 119.1 . .
C25 C26 C27 119.2(13) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C28 C27 C26 119.5(11) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C29 119.9(12) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
N1 C29 C28 119.5(11) . .
N1 C29 C30 118.1(9) . .
C28 C29 C30 122.3(10) . .
N2 C30 C31 120.2(11) . .
N2 C30 C29 115.0(9) . .
C31 C30 C29 124.7(10) . .
C32 C31 C30 121.1(11) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 119.7(12) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 116.9(12) . .
C34 C33 H33 121.5 . .
C32 C33 H33 121.5 . .
C33 C34 N2 123.9(11) . .
C33 C34 H34 118.1 . .
N2 C34 H34 118.1 . .
N3 C35 C36 122.1(14) . .
N3 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C37 C36 C35 119.6(13) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C38 C37 C36 119.1(13) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C39 C38 C37 120.6(14) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
N3 C39 C38 119.2(11) . .
N3 C39 C40 117.1(9) . .
C38 C39 C40 123.6(12) . .
C41 C40 N4 120.4(11) . .
C41 C40 C39 121.8(11) . .
N4 C40 C39 117.7(10) . .
C40 C41 C42 119.5(13) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 119.5(12) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 119.1(12) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
N4 C44 C43 121.4(12) . .
N4 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C46 C45 N5 121.1(12) . .
C46 C45 H45 119.4 . .
N5 C45 H45 119.4 . .
C45 C46 C47 117.6(13) . .
C45 C46 H46 121.2 . .
C47 C46 H46 121.2 . .
C48 C47 C46 120.1(12) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C49 C48 C47 121.1(11) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C48 C49 N5 117.1(10) . .
C48 C49 C50 127.1(10) . .
N5 C49 C50 115.8(10) . .
C51 C50 N6 122.9(10) . .
C51 C50 C49 122.5(10) . .
N6 C50 C49 114.6(10) . .
C50 C51 C52 118.5(12) . .
C50 C51 H51 120.8 . .
C52 C51 H51 120.8 . .
C51 C52 C53 119.4(14) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 118.8(13) . .
C54 C53 H53 120.6 . .
C52 C53 H53 120.6 . .
N6 C54 C53 121.7(13) . .
N6 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C25 N1 C29 120.1(9) . .
C25 N1 Cd1 123.7(7) . .
C29 N1 Cd1 116.2(7) . .
C30 N2 C34 118.1(9) . .
C30 N2 Cd1 118.3(7) . .
C34 N2 Cd1 122.8(7) . .
C39 N3 C35 119.4(10) . .
C39 N3 Cd2 116.0(6) . .
C35 N3 Cd2 124.4(9) . .
C44 N4 C40 119.7(10) . .
C44 N4 Cd2 123.2(8) . .
C40 N4 Cd2 117.0(7) . .
C45 N5 C49 122.9(10) . .
C50 N6 C54 118.7(11) . .
C1 O1 Cd1 98.3(5) . .
C1 O2 Cd1 86.3(5) . .
C8 O3 H3A 109.5 . .
C9 O5 H5A 109.5 . .
C10 O7 H7A 109.5 . .
C11 O9 Cd2 97.9(6) . .
C11 O10 Cd2 86.2(5) . .
C12 O11 H11 109.5 . .
C13 O13 Cd2 105.6(6) . .
C20 O15 H15A 109.5 . .
C21 O18 H18A 109.5 . .
C22 O19 H19A 109.5 . .
C23 O21 Cd1 100.0(7) . 1_455
C23 O22 Cd1 87.2(6) . 1_455
C24 O23 H23 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.269(8) .
Cd1 O1 2.317(6) .
Cd1 N2 2.319(8) .
Cd1 O21 2.348(8) 1_655
Cd1 N1 2.325(8) .
Cd1 O2 2.587(6) .
Cd1 O22 2.596(7) 1_655
Cd2 O13 2.271(7) .
Cd2 O2W 2.300(9) .
Cd2 N3 2.325(8) .
Cd2 O9 2.324(7) .
Cd2 N4 2.326(9) .
Cd2 O10 2.547(6) .
C1 O2 1.240(11) .
C1 O1 1.264(11) .
C1 C2 1.535(11) .
C2 C7 1.534(11) .
C2 C3 1.556(12) .
C2 H2 0.9800 .
C3 C8 1.521(12) .
C3 C4 1.533(12) .
C3 H3 0.9800 .
C4 C9 1.542(13) .
C4 C5 1.563(12) .
C4 H4 0.9800 .
C5 C10 1.533(12) .
C5 C6 1.532(12) .
C5 H5 0.9800 .
C6 C11 1.523(12) .
C6 C7 1.550(11) .
C6 H6 0.9800 .
C7 C12 1.521(12) .
C7 H7 0.9800 .
C8 O4 1.232(11) .
C8 O3 1.322(10) .
C9 O6 1.205(11) .
C9 O5 1.293(12) .
C10 O8 1.193(11) .
C10 O7 1.341(11) .
C11 O9 1.233(11) .
C11 O10 1.283(12) .
C12 O12 1.214(11) .
C12 O11 1.316(11) .
C13 O13 1.280(11) .
C13 O14 1.228(11) .
C13 C14 1.523(12) .
C14 C19 1.529(12) .
C14 C15 1.564(12) .
C14 H14 0.9800 .
C15 C16 1.532(12) .
C15 C20 1.532(13) .
C15 H15 0.9800 .
C16 C17 1.564(13) .
C16 C21 1.496(15) .
C16 H16 0.9800 .
C17 C22 1.512(12) .
C17 C18 1.562(13) .
C17 H17 0.9800 .
C18 C23 1.513(13) .
C18 C19 1.553(12) .
C18 H18 0.9800 .
C19 C24 1.535(13) .
C19 H19 0.9800 .
C20 O16 1.197(11) .
C20 O15 1.328(11) .
C21 O17 1.276(15) .
C21 O18 1.253(14) .
C22 O20 1.222(11) .
C22 O19 1.312(10) .
C23 O21 1.232(12) .
C23 O22 1.271(13) .
C24 O24 1.207(12) .
C24 O23 1.319(11) .
C25 C26 1.388(16) .
C25 N1 1.343(14) .
C25 H25 0.9300 .
C26 C27 1.374(19) .
C26 H26 0.9300 .
C27 C28 1.365(18) .
C27 H27 0.9300 .
C28 C29 1.422(15) .
C28 H28 0.9300 .
C29 N1 1.347(13) .
C29 C30 1.496(15) .
C30 N2 1.327(12) .
C30 C31 1.375(15) .
C31 C32 1.345(18) .
C31 H31 0.9300 .
C32 C33 1.376(17) .
C32 H32 0.9300 .
C33 C34 1.357(16) .
C33 H33 0.9300 .
C34 N2 1.355(14) .
C34 H34 0.9300 .
C35 N3 1.345(13) .
C35 C36 1.379(18) .
C35 H35 0.9300 .
C36 C37 1.35(2) .
C36 H36 0.9300 .
C37 C38 1.39(2) .
C37 H37 0.9300 .
C38 C39 1.381(15) .
C38 H38 0.9300 .
C39 N3 1.371(15) .
C39 C40 1.479(15) .
C40 C41 1.354(17) .
C40 N4 1.337(13) .
C41 C42 1.40(2) .
C41 H41 0.9300 .
C42 C43 1.326(18) .
C42 H42 0.9300 .
C43 C44 1.376(17) .
C43 H43 0.9300 .
C44 N4 1.340(13) .
C44 H44 0.9300 .
C45 C46 1.352(17) .
C45 N5 1.349(16) .
C45 H45 0.9300 .
C46 C47 1.418(17) .
C46 H46 0.9300 .
C47 C48 1.372(16) .
C47 H47 0.9300 .
C48 C49 1.373(15) .
C48 H48 0.9300 .
C49 N5 1.372(13) .
C49 C50 1.465(15) .
C50 C51 1.375(16) .
C50 N6 1.351(13) .
C51 C52 1.355(18) .
C51 H51 0.9300 .
C52 C53 1.416(19) .
C52 H52 0.9300 .
C53 C54 1.367(19) .
C53 H53 0.9300 .
C54 N6 1.339(16) .
C54 H54 0.9300 .
O3 H3A 0.8200 .
O5 H5A 0.8200 .
O7 H7A 0.8200 .
O11 H11 0.8200 .
O15 H15A 0.8200 .
O18 H18A 0.8200 .
O19 H19A 0.8200 .
O21 Cd1 2.348(8) 1_455
O22 Cd1 2.596(7) 1_455
O23 H23 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O23 H23 O22 0.82 1.73 2.541(11) 169.0 .
O19 H19A O14 0.82 2.00 2.815(9) 175.2 2_556
O15 H15A O13 0.82 1.88 2.620(10) 150.1 .
O11 H11 O10 0.82 1.81 2.610(10) 165.9 .
O7 H7A O6 0.82 1.84 2.616(11) 157.5 .
O5 H5A O4W 0.82 1.91 2.692(16) 158.7 .
O3 H3A O1 0.82 1.76 2.567(9) 167.8 .
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 C7 -44.1(11) . .
O1 C1 C2 C7 141.9(8) . .
O2 C1 C2 C3 -178.8(8) . .
O1 C1 C2 C3 7.2(12) . .
C7 C2 C3 C8 -74.8(10) . .
C1 C2 C3 C8 59.1(10) . .
C7 C2 C3 C4 54.2(9) . .
C1 C2 C3 C4 -171.8(7) . .
C8 C3 C4 C9 -53.5(10) . .
C2 C3 C4 C9 172.7(7) . .
C8 C3 C4 C5 80.8(9) . .
C2 C3 C4 C5 -53.0(9) . .
C9 C4 C5 C10 58.1(10) . .
C3 C4 C5 C10 -75.6(10) . .
C9 C4 C5 C6 -173.6(7) . .
C3 C4 C5 C6 52.7(9) . .
C10 C5 C6 C11 -54.5(9) . .
C4 C5 C6 C11 173.1(7) . .
C10 C5 C6 C7 79.4(9) . .
C4 C5 C6 C7 -53.0(9) . .
C3 C2 C7 C12 78.8(9) . .
C1 C2 C7 C12 -56.1(10) . .
C3 C2 C7 C6 -54.3(9) . .
C1 C2 C7 C6 170.8(7) . .
C11 C6 C7 C12 57.4(11) . .
C5 C6 C7 C12 -74.8(10) . .
C11 C6 C7 C2 -173.5(7) . .
C5 C6 C7 C2 54.3(9) . .
C2 C3 C8 O4 120.9(10) . .
C4 C3 C8 O4 -7.2(12) . .
C2 C3 C8 O3 -65.6(11) . .
C4 C3 C8 O3 166.3(8) . .
C5 C4 C9 O6 8.4(13) . .
C3 C4 C9 O6 143.1(9) . .
C5 C4 C9 O5 -175.9(8) . .
C3 C4 C9 O5 -41.3(11) . .
C4 C5 C10 O8 115.2(10) . .
C6 C5 C10 O8 -11.9(12) . .
C4 C5 C10 O7 -71.4(10) . .
C6 C5 C10 O7 161.5(8) . .
C7 C6 C11 O9 -167.9(8) . .
C5 C6 C11 O9 -33.9(11) . .
C7 C6 C11 O10 15.7(12) . .
C5 C6 C11 O10 149.7(8) . .
C2 C7 C12 O12 -6.2(12) . .
C6 C7 C12 O12 121.4(9) . .
C2 C7 C12 O11 167.2(8) . .
C6 C7 C12 O11 -65.1(11) . .
O13 C13 C14 C19 -134.0(9) . .
O14 C13 C14 C19 51.6(11) . .
O13 C13 C14 C15 2.7(12) . .
O14 C13 C14 C15 -171.7(8) . .
C13 C14 C15 C16 166.8(7) . .
C19 C14 C15 C16 -56.8(9) . .
C13 C14 C15 C20 -65.5(10) . .
C19 C14 C15 C20 70.9(10) . .
C20 C15 C16 C17 -74.2(10) . .
C14 C15 C16 C17 57.0(10) . .
C20 C15 C16 C21 63.5(10) . .
C14 C15 C16 C21 -165.4(7) . .
C15 C16 C17 C22 73.6(10) . .
C21 C16 C17 C22 -63.5(11) . .
C15 C16 C17 C18 -55.2(10) . .
C21 C16 C17 C18 167.7(8) . .
C22 C17 C18 C23 58.6(10) . .
C16 C17 C18 C23 -169.6(7) . .
C22 C17 C18 C19 -79.8(9) . .
C16 C17 C18 C19 52.0(10) . .
C13 C14 C19 C18 -167.8(7) . .
C15 C14 C19 C18 54.5(9) . .
C13 C14 C19 C24 57.7(9) . .
C15 C14 C19 C24 -80.0(9) . .
C23 C18 C19 C14 171.6(7) . .
C17 C18 C19 C14 -52.3(9) . .
C23 C18 C19 C24 -57.8(11) . .
C17 C18 C19 C24 78.2(10) . .
C16 C15 C20 O16 10.5(14) . .
C14 C15 C20 O16 -115.1(11) . .
C16 C15 C20 O15 -164.4(8) . .
C14 C15 C20 O15 69.9(11) . .
C15 C16 C21 O17 9.4(14) . .
C17 C16 C21 O17 146.4(11) . .
C15 C16 C21 O18 -178.8(9) . .
C17 C16 C21 O18 -41.8(13) . .
C16 C17 C22 O20 -121.4(10) . .
C18 C17 C22 O20 5.5(12) . .
C16 C17 C22 O19 63.9(10) . .
C18 C17 C22 O19 -169.2(7) . .
C19 C18 C23 O21 -179.4(8) . .
C17 C18 C23 O21 43.6(11) . .
C19 C18 C23 O22 -3.7(12) . .
C17 C18 C23 O22 -140.7(9) . .
C14 C19 C24 O24 3.7(12) . .
C18 C19 C24 O24 -125.8(10) . .
C14 C19 C24 O23 -171.1(8) . .
C18 C19 C24 O23 59.3(11) . .
N1 C25 C26 C27 1.0(18) . .
C25 C26 C27 C28 -0.4(18) . .
C26 C27 C28 C29 0.0(18) . .
C27 C28 C29 N1 -0.1(16) . .
C27 C28 C29 C30 -177.5(10) . .
N1 C29 C30 N2 -7.4(13) . .
C28 C29 C30 N2 170.0(9) . .
N1 C29 C30 C31 175.1(11) . .
C28 C29 C30 C31 -7.5(17) . .
N2 C30 C31 C32 1(2) . .
C29 C30 C31 C32 178.0(12) . .
C30 C31 C32 C33 -3(2) . .
C31 C32 C33 C34 3(2) . .
C32 C33 C34 N2 -1.3(19) . .
N3 C35 C36 C37 1.5(19) . .
C35 C36 C37 C38 0(2) . .
C36 C37 C38 C39 -1(2) . .
C37 C38 C39 N3 1.3(17) . .
C37 C38 C39 C40 -177.6(11) . .
N3 C39 C40 C41 178.1(12) . .
C38 C39 C40 C41 -3.0(18) . .
N3 C39 C40 N4 2.5(14) . .
C38 C39 C40 N4 -178.7(10) . .
N4 C40 C41 C42 -3(2) . .
C39 C40 C41 C42 -178.1(13) . .
C40 C41 C42 C43 -4(2) . .
C41 C42 C43 C44 7(2) . .
C42 C43 C44 N4 -5.4(18) . .
N5 C45 C46 C47 -0.9(19) . .
C45 C46 C47 C48 3(2) . .
C46 C47 C48 C49 -1.9(19) . .
C47 C48 C49 N5 -0.3(16) . .
C47 C48 C49 C50 -179.9(11) . .
C48 C49 C50 C51 2.2(18) . .
N5 C49 C50 C51 -177.3(9) . .
C48 C49 C50 N6 -175.8(10) . .
N5 C49 C50 N6 4.6(14) . .
N6 C50 C51 C52 0.4(18) . .
C49 C50 C51 C52 -177.5(12) . .
C50 C51 C52 C53 0(2) . .
C51 C52 C53 C54 0(2) . .
C52 C53 C54 N6 -1(2) . .
C26 C25 N1 C29 -1.2(16) . .
C26 C25 N1 Cd1 178.9(8) . .
C28 C29 N1 C25 0.7(15) . .
C30 C29 N1 C25 178.2(9) . .
C28 C29 N1 Cd1 -179.3(7) . .
C30 C29 N1 Cd1 -1.9(11) . .
O1W Cd1 N1 C25 1.1(8) . .
O1 Cd1 N1 C25 -102.8(9) . .
N2 Cd1 N1 C25 -174.0(9) . .
O21 Cd1 N1 C25 104.8(8) 1_655 .
O2 Cd1 N1 C25 -77.1(8) . .
O22 Cd1 N1 C25 85.1(8) 1_655 .
O1W Cd1 N1 C29 -178.8(7) . .
O1 Cd1 N1 C29 77.2(8) . .
N2 Cd1 N1 C29 6.1(7) . .
O21 Cd1 N1 C29 -75.2(8) 1_655 .
O2 Cd1 N1 C29 102.9(7) . .
O22 Cd1 N1 C29 -94.8(7) 1_655 .
C31 C30 N2 C34 0.9(15) . .
C29 C30 N2 C34 -176.7(9) . .
C31 C30 N2 Cd1 -169.3(9) . .
C29 C30 N2 Cd1 13.1(11) . .
C33 C34 N2 C30 -0.5(16) . .
C33 C34 N2 Cd1 169.2(9) . .
O1W Cd1 N2 C30 -29.6(14) . .
O1 Cd1 N2 C30 -151.4(7) . .
O21 Cd1 N2 C30 124.6(7) 1_655 .
N1 Cd1 N2 C30 -10.5(7) . .
O2 Cd1 N2 C30 -98.7(7) . .
O22 Cd1 N2 C30 72.1(7) 1_655 .
O1W Cd1 N2 C34 160.8(10) . .
O1 Cd1 N2 C34 38.9(8) . .
O21 Cd1 N2 C34 -45.1(8) 1_655 .
N1 Cd1 N2 C34 179.8(8) . .
O2 Cd1 N2 C34 91.7(8) . .
O22 Cd1 N2 C34 -97.6(8) 1_655 .
C38 C39 N3 C35 0.0(14) . .
C40 C39 N3 C35 178.9(9) . .
C38 C39 N3 Cd2 174.3(7) . .
C40 C39 N3 Cd2 -6.7(11) . .
C36 C35 N3 C39 -1.4(15) . .
C36 C35 N3 Cd2 -175.2(8) . .
O13 Cd2 N3 C39 107.7(7) . .
O2W Cd2 N3 C39 -158.6(7) . .
O9 Cd2 N3 C39 -73.6(8) . .
N4 Cd2 N3 C39 6.0(6) . .
O10 Cd2 N3 C39 -73.8(7) . .
O13 Cd2 N3 C35 -78.2(9) . .
O2W Cd2 N3 C35 15.5(8) . .
O9 Cd2 N3 C35 100.4(9) . .
N4 Cd2 N3 C35 -179.9(8) . .
O10 Cd2 N3 C35 100.2(8) . .
C43 C44 N4 C40 -0.8(16) . .
C43 C44 N4 Cd2 176.3(8) . .
C41 C40 N4 C44 4.7(17) . .
C39 C40 N4 C44 -179.6(9) . .
C41 C40 N4 Cd2 -172.6(10) . .
C39 C40 N4 Cd2 3.1(12) . .
O13 Cd2 N4 C44 49.8(8) . .
O2W Cd2 N4 C44 -144.6(8) . .
N3 Cd2 N4 C44 178.0(8) . .
O9 Cd2 N4 C44 -40.5(8) . .
O10 Cd2 N4 C44 -91.1(8) . .
O13 Cd2 N4 C40 -132.9(7) . .
O2W Cd2 N4 C40 32.6(12) . .
N3 Cd2 N4 C40 -4.8(7) . .
O9 Cd2 N4 C40 136.7(7) . .
O10 Cd2 N4 C40 86.1(7) . .
C46 C45 N5 C49 -1.5(18) . .
C48 C49 N5 C45 2.1(15) . .
C50 C49 N5 C45 -178.3(10) . .
C51 C50 N6 C54 -1.1(16) . .
C49 C50 N6 C54 176.9(10) . .
C53 C54 N6 C50 1.4(19) . .
O2 C1 O1 Cd1 -6.6(9) . .
C2 C1 O1 Cd1 167.2(6) . .
O1W Cd1 O1 C1 -67.1(6) . .
N2 Cd1 O1 C1 99.9(5) . .
O21 Cd1 O1 C1 -163.0(6) 1_655 .
N1 Cd1 O1 C1 36.3(7) . .
O2 Cd1 O1 C1 3.3(5) . .
O22 Cd1 O1 C1 -155.0(5) 1_655 .
O1 C1 O2 Cd1 5.8(8) . .
C2 C1 O2 Cd1 -168.0(7) . .
O1W Cd1 O2 C1 103.4(6) . .
O1 Cd1 O2 C1 -3.4(5) . .
N2 Cd1 O2 C1 -91.2(5) . .
O21 Cd1 O2 C1 16.0(7) 1_655 .
N1 Cd1 O2 C1 -162.1(5) . .
O22 Cd1 O2 C1 119.7(8) 1_655 .
O10 C11 O9 Cd2 2.2(10) . .
C6 C11 O9 Cd2 -174.1(7) . .
O13 Cd2 O9 C11 177.6(6) . .
O2W Cd2 O9 C11 82.9(6) . .
N3 Cd2 O9 C11 -1.4(8) . .
N4 Cd2 O9 C11 -72.0(6) . .
O10 Cd2 O9 C11 -1.2(5) . .
O9 C11 O10 Cd2 -2.0(9) . .
C6 C11 O10 Cd2 174.3(7) . .
O13 Cd2 O10 C11 -0.9(7) . .
O2W Cd2 O10 C11 -91.6(6) . .
N3 Cd2 O10 C11 -179.0(6) . .
O9 Cd2 O10 C11 1.1(5) . .
N4 Cd2 O10 C11 109.1(6) . .
O14 C13 O13 Cd2 0.7(11) . .
C14 C13 O13 Cd2 -173.5(6) . .
O2W Cd2 O13 C13 -116.0(6) . .
N3 Cd2 O13 C13 -25.6(8) . .
O9 Cd2 O13 C13 155.2(6) . .
N4 Cd2 O13 C13 57.7(7) . .
O10 Cd2 O13 C13 156.8(5) . .
O22 C23 O21 Cd1 -2.8(10) . 1_455
C18 C23 O21 Cd1 172.8(7) . 1_455
O21 C23 O22 Cd1 2.5(9) . 1_455
C18 C23 O22 Cd1 -173.1(7) . 1_455
