#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056426.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_7056426
loop_
_publ_author_name
'Zhang, Jun'
'Su, Jian'
'Zhao, Meng'
'Xie, Wenjie'
'Jin, Jie'
'Xie, Fazhi'
'Song, Xiaojie'
'Zhang, Sheng-Yi'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 A series of novel Cadmium(II) coordination polymers with
 photoluminescence and ferroelectric properties based on zwitterionic
 ligand
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              9152
_journal_page_last               9158
_journal_paper_doi               10.1039/C7NJ00524E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C96 H80 Cd5 N8 O41, 4.7(H2O)'
_chemical_formula_sum            'C96 H89.4 Cd5 N8 O45.7'
_chemical_formula_weight         2648.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.4710(14)
_cell_length_b                   16.1958(8)
_cell_length_c                   11.4266(5)
_cell_measurement_reflns_used    7000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.5
_cell_volume                     5105.3(4)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0210
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2654
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.219
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     1230
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²+18.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8066
_reflns_number_total             8723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00524e2.cif
_cod_data_source_block           20131026c1_0m
_cod_original_formula_sum        'C96 H89.40 Cd5 N8 O45.70'
_cod_database_code               7056426
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.798
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 1.09517(10) 1.0000 0.0540(4) Uani 1 2 d DS T P . .
Cd2 Cd 1.04901(3) 0.90273(5) 0.80837(7) 0.0413(2) Uani 1 1 d . . . . .
Cd3 Cd 1.07604(4) 0.35090(7) 0.78436(9) 0.0675(3) Uani 1 1 d D . . . .
O1 O 1.0549(3) 0.9945(6) 0.9845(7) 0.0489(17) Uani 1 1 d . U . . .
O2 O 1.1141(3) 0.9854(5) 0.8936(7) 0.0459(16) Uani 1 1 d . U . . .
O3 O 1.0642(5) 1.1615(8) 0.8913(12) 0.095(3) Uani 1 1 d . U . . .
O4 O 1.1175(4) 1.2617(6) 0.9166(9) 0.063(2) Uani 1 1 d . U . . .
O5 O 1.2360(4) 1.2045(7) 1.4451(9) 0.072(3) Uani 1 1 d . U . . .
O6 O 1.2336(4) 1.2888(6) 1.2950(10) 0.072(3) Uani 1 1 d . U . . .
O7 O 1.2388(5) 1.0585(8) 1.4653(10) 0.087(3) Uani 1 1 d . U . . .
O8 O 1.2163(5) 0.9476(7) 1.3553(10) 0.084(3) Uani 1 1 d . U . . .
O9 O 1.0014(3) 0.8088(6) 0.8566(9) 0.061(2) Uani 1 1 d . U . . .
O10 O 1.0754(4) 0.7794(7) 0.9436(10) 0.072(2) Uani 1 1 d . U . . .
O11 O 1.0776(8) 0.4465(14) 0.932(2) 0.072(3) Uani 0.517(13) 1 d . U P A 1
O11' O 1.0189(8) 0.4449(14) 0.793(2) 0.070(3) Uani 0.483(13) 1 d . U P A 2
O12 O 1.0048(7) 0.3941(15) 0.884(2) 0.075(3) Uani 0.517(13) 1 d . U P A 1
O12' O 1.0492(8) 0.4011(18) 0.969(2) 0.080(2) Uani 0.483(13) 1 d . U P A 2
O13 O 1.1504(6) 0.4370(10) 0.8644(16) 0.0675(3) Uani 0.561(13) 1 d D U P A 1
O14 O 1.0185(4) 0.2553(8) 0.7003(11) 0.080(2) Uani 1 1 d . U . . .
H14A H 0.9957 0.2788 0.6323 0.120 Uiso 1 1 d R U . . .
H14B H 1.0019 0.2368 0.7589 0.120 Uiso 1 1 d R U . . .
O15 O 1.0000 1.2382(16) 1.0000 0.106(13) Uani 0.41(9) 2 d DS TU P B 1
H15A H 1.0258 1.2692 1.0055 0.159 Uiso 0.20(5) 1 d R U P B 1
H15B H 0.9780 1.2580 1.0451 0.159 Uiso 0.20(5) 1 d R U P B 1
O16 O 0.9935(3) 0.9999(6) 0.7067(8) 0.061(2) Uani 1 1 d . U . . .
O17 O 0.9616(3) 1.0989(6) 0.8021(7) 0.0505(16) Uani 1 1 d . U . . .
O19 O 0.6134(4) 0.8244(9) 0.6376(11) 0.086(3) Uani 1 1 d . U . . .
O18 O 0.5511(6) 0.7714(12) 0.4903(15) 0.115(4) Uani 1 1 d . U . . .
O21 O 0.6199(5) 1.3372(10) 0.7258(13) 0.100(3) Uani 1 1 d . U . . .
O20 O 0.5510(5) 1.3739(9) 0.6152(13) 0.095(3) Uani 1 1 d . U . . .
N4 N 1.1934(9) 0.5610(16) 0.880(3) 0.103(5) Uani 0.561(13) 1 d D U P A 1
N1 N 0.8633(3) 1.1158(6) 0.3773(8) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6560(3) 0.9319(6) 0.2732(8) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.6445(3) 1.2879(6) 0.3204(9) 0.044(2) Uani 1 1 d . . . . .
C46 C 1.1505(9) 0.5086(14) 0.838(2) 0.079(2) Uani 0.561(13) 1 d D U P A 1
H46 H 1.1224 0.5318 0.7901 0.095 Uiso 0.561(13) 1 calc R U P A 1
C1 C 1.0971(4) 1.0131(7) 0.9757(10) 0.0423(16) Uani 1 1 d . U . . .
C47 C 1.1922(13) 0.6490(15) 0.874(4) 0.109(6) Uani 0.561(13) 1 d D U P A 1
H47A H 1.2077 0.6674 0.8133 0.164 Uiso 0.561(13) 1 calc R U P A 1
H47B H 1.2090 0.6712 0.9512 0.164 Uiso 0.561(13) 1 calc R U P A 1
H47C H 1.1592 0.6675 0.8547 0.164 Uiso 0.561(13) 1 calc R U P A 1
C2 C 1.1282(4) 1.0672(7) 1.0696(10) 0.0399(16) Uani 1 1 d . U . . .
C48 C 1.2364(9) 0.519(2) 0.952(4) 0.120(8) Uani 0.561(13) 1 d D U P A 1
H48A H 1.2456 0.5436 1.0305 0.180 Uiso 0.561(13) 1 calc R U P A 1
H48B H 1.2624 0.5246 0.9126 0.180 Uiso 0.561(13) 1 calc R U P A 1
H48C H 1.2293 0.4617 0.9589 0.180 Uiso 0.561(13) 1 calc R U P A 1
C3 C 1.1332(4) 1.1517(7) 1.0542(10) 0.0441(17) Uani 1 1 d . U . . .
C4 C 1.1653(4) 1.1966(8) 1.1404(11) 0.0461(19) Uani 1 1 d . U . . .
H4 H 1.1685 1.2530 1.1287 0.055 Uiso 1 1 calc R U . . .
C5 C 1.1931(4) 1.1599(8) 1.2450(11) 0.0460(18) Uani 1 1 d . U . . .
C6 C 1.1889(4) 1.0744(8) 1.2617(11) 0.0470(18) Uani 1 1 d . U . . .
C7 C 1.1572(4) 1.0303(8) 1.1723(10) 0.0429(18) Uani 1 1 d . U . . .
H7 H 1.1551 0.9734 1.1813 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1015(5) 1.1961(9) 0.9437(12) 0.057(2) Uani 1 1 d . U . . .
C9 C 1.2232(5) 1.2221(8) 1.3337(12) 0.054(2) Uani 1 1 d . U . . .
C10 C 1.2166(5) 1.0210(9) 1.3638(12) 0.058(2) Uani 1 1 d . U . . .
C11 C 1.0320(5) 0.7622(9) 0.9181(12) 0.0534(19) Uani 1 1 d . U . . .
C12 C 1.0158(4) 0.6824(8) 0.9589(11) 0.0476(19) Uani 1 1 d . U . . .
C13 C 1.0292(5) 0.6088(9) 0.9229(12) 0.053(2) Uani 1 1 d . U . . .
H13 H 1.0496 0.6086 0.8706 0.064 Uiso 1 1 calc R U . . .
C14 C 1.0144(5) 0.5322(9) 0.9595(13) 0.056(2) Uani 1 1 d . U . . .
C15 C 1.0321(6) 0.4554(10) 0.9121(15) 0.068(2) Uani 1 1 d . U . . .
C16 C 0.9654(4) 1.0560(8) 0.7127(11) 0.0485(18) Uani 1 1 d . U . . .
C17 C 0.9301(4) 1.0787(8) 0.5935(10) 0.0450(17) Uani 1 1 d . U . . .
C18 C 0.9334(4) 1.0450(8) 0.4887(10) 0.0448(19) Uani 1 1 d . U . . .
H18 H 0.9577 1.0067 0.4882 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9009(4) 1.0667(8) 0.3807(11) 0.045(2) Uani 1 1 d . U . . .
H19 H 0.9058 1.0462 0.3086 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8593(5) 1.1509(9) 0.4822(11) 0.055(2) Uani 1 1 d . U . . .
H20 H 0.8342 1.1880 0.4811 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8918(5) 1.1326(9) 0.5905(11) 0.054(2) Uani 1 1 d . U . . .
H21 H 0.8880 1.1564 0.6616 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8299(3) 1.1375(7) 0.2603(9) 0.0378(18) Uani 1 1 d . U . . .
H22A H 0.8367 1.1014 0.1989 0.045 Uiso 1 1 calc R U . . .
H22B H 0.8372 1.1935 0.2400 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7758(3) 1.1324(7) 0.2540(9) 0.0358(15) Uani 1 1 d . U . . .
C24 C 0.7544(4) 1.0546(7) 0.2406(10) 0.0383(16) Uani 1 1 d . U . . .
C25 C 0.7037(4) 1.0485(7) 0.2153(10) 0.0405(16) Uani 1 1 d . U . . .
C26 C 0.6752(4) 1.1173(7) 0.2096(10) 0.0407(17) Uani 1 1 d . U . . .
C27 C 0.6970(4) 1.1973(7) 0.2269(10) 0.0392(16) Uani 1 1 d . U . . .
C28 C 0.7483(4) 1.2038(7) 0.2466(10) 0.0397(16) Uani 1 1 d . U . . .
C29 C 0.7709(4) 1.2880(8) 0.2566(13) 0.053(3) Uani 1 1 d . U . . .
H29A H 0.8046 1.2840 0.2980 0.080 Uiso 1 1 d R U . . .
H29B H 0.7548 1.3245 0.3002 0.080 Uiso 1 1 d R U . . .
H29C H 0.7680 1.3092 0.1767 0.080 Uiso 1 1 d R U . . .
C30 C 0.7860(4) 0.9771(8) 0.2548(13) 0.053(3) Uani 1 1 d . U . . .
H30A H 0.7935 0.9647 0.1794 0.079 Uiso 1 1 calc R U . . .
H30B H 0.7688 0.9316 0.2784 0.079 Uiso 1 1 calc R U . . .
H30C H 0.8155 0.9865 0.3156 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6200(4) 1.1110(10) 0.1871(13) 0.060(3) Uani 1 1 d . U . . .
H31A H 0.6068 1.0874 0.1089 0.089 Uiso 1 1 calc R U . . .
H31B H 0.6066 1.1651 0.1905 0.089 Uiso 1 1 calc R U . . .
H31C H 0.6121 1.0766 0.2479 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6790(4) 0.9646(7) 0.1826(10) 0.044(2) Uani 1 1 d . U . . .
H32A H 0.6547 0.9699 0.1067 0.053 Uiso 1 1 calc R U . . .
H32B H 0.7031 0.9252 0.1704 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6777(5) 0.9385(10) 0.3931(13) 0.060(3) Uani 1 1 d . U . . .
H33 H 0.7071 0.9665 0.4174 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6578(5) 0.9058(11) 0.4761(13) 0.065(2) Uani 1 1 d . U . . .
H34 H 0.6747 0.9071 0.5569 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6135(6) 0.8709(11) 0.4449(15) 0.078(2) Uani 1 1 d D U . . .
C36 C 0.5914(6) 0.8607(12) 0.3201(16) 0.077(3) Uani 1 1 d . U . . .
H36 H 0.5626 0.8314 0.2947 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6124(5) 0.8932(11) 0.2416(14) 0.069(3) Uani 1 1 d . U . . .
H37 H 0.5967 0.8897 0.1600 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5906(6) 0.8264(13) 0.5322(16) 0.089(3) Uani 1 1 d D U . . .
C39 C 0.6659(4) 1.2723(7) 0.2157(10) 0.041(2) Uani 1 1 d . U . . .
H39A H 0.6398 1.2673 0.1433 0.050 Uiso 1 1 calc R U . . .
H39B H 0.6852 1.3200 0.2054 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5980(5) 1.3088(10) 0.3032(14) 0.063(3) Uani 1 1 d . U . . .
H40 H 0.5787 1.3140 0.2250 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5784(5) 1.3229(10) 0.3995(14) 0.065(2) Uani 1 1 d . U . . .
H41 H 0.5455 1.3342 0.3869 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6080(6) 1.3201(10) 0.5159(15) 0.067(2) Uani 1 1 d . U . . .
C43 C 0.6558(5) 1.3031(9) 0.5305(13) 0.060(2) Uani 1 1 d . U . . .
H43 H 0.6761 1.3009 0.6079 0.071 Uiso 1 1 calc R U . . .
C44 C 0.6745(5) 1.2890(9) 0.4320(12) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.7076 1.2804 0.4425 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5888(7) 1.3448(13) 0.6248(17) 0.083(2) Uani 1 1 d . U . . .
O25 O 1.0000 0.582(5) 0.5000 0.24(3) Uani 0.7 2 d S TU P C 1
H25A H 0.9755 0.6093 0.4625 0.288 Uiso 0.35 1 d R U P C 1
H25B H 0.9915 0.6090 0.5674 0.288 Uiso 0.35 1 d R U P C 1
O13A O 1.1463(6) 0.4377(11) 0.791(2) 0.0675(3) Uani 0.439(13) 1 d D U P A 2
N4A N 1.1756(10) 0.5711(17) 0.810(3) 0.094(5) Uani 0.439(13) 1 d D U P A 2
C46A C 1.1393(11) 0.5067(15) 0.757(3) 0.076(2) Uani 0.439(13) 1 d D U P A 2
H46A H 1.1116 0.5204 0.6975 0.091 Uiso 0.439(13) 1 calc R U P A 2
C48A C 1.2194(12) 0.544(2) 0.896(4) 0.104(5) Uani 0.439(13) 1 d D U P A 2
H48D H 1.2143 0.4895 0.9247 0.155 Uiso 0.439(13) 1 d R U P A 2
H48E H 1.2259 0.5818 0.9623 0.155 Uiso 0.439(13) 1 d R U P A 2
H48F H 1.2465 0.5424 0.8601 0.155 Uiso 0.439(13) 1 d R U P A 2
C47A C 1.1661(17) 0.6531(17) 0.772(4) 0.116(7) Uani 0.439(13) 1 d D U P A 2
H47D H 1.1771 0.6614 0.6997 0.175 Uiso 0.439(13) 1 d R U P A 2
H47E H 1.1828 0.6903 0.8335 0.175 Uiso 0.439(13) 1 d R U P A 2
H47F H 1.1318 0.6635 0.7548 0.175 Uiso 0.439(13) 1 d R U P A 2
O24 O 1.0410(14) 0.422(3) 0.5675(19) 0.32(2) Uani 1 1 d D U . D 2
H24A H 1.0440 0.4671 0.5236 0.484 Uiso 1 1 d R U . D 2
H24B H 1.0264 0.4483 0.6288 0.484 Uiso 1 1 d R U . D 2
O15A O 0.979(3) 1.232(2) 0.960(6) 0.107(12) Uani 0.30(5) 1 d D U P B 2
H15C H 0.9608 1.2649 0.8816 0.160 Uiso 0.30(5) 1 d DR U P B 2
H15D H 0.9567 1.2453 1.0140 0.160 Uiso 0.30(5) 1 d R U P B 2
O22 O 0.6902(15) 1.346(3) -0.026(4) 0.167(18) Uani 0.58(4) 1 d . U P E 2
H22C H 0.6674 1.3533 -0.0894 0.251 Uiso 0.58(4) 1 d R U P E 2
H22D H 0.7107 1.3099 -0.0485 0.251 Uiso 0.58(4) 1 d R U P E 2
O23 O 0.768(3) 1.303(7) -0.084(8) 0.26(5) Uani 0.42(4) 1 d . U P E 1
H23A H 0.7425 1.2805 -0.0700 0.395 Uiso 0.42(4) 1 d R U P E 1
H23B H 0.7462 1.3401 -0.1249 0.395 Uiso 0.42(4) 1 d R U P E 1
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
O17 Cd1 O17 177.0(5) 2_757 .
O17 Cd1 O1 85.8(3) 2_757 .
O17 Cd1 O1 96.4(3) . .
O17 Cd1 O1 96.4(3) 2_757 2_757
O17 Cd1 O1 85.8(3) . 2_757
O1 Cd1 O1 89.4(4) . 2_757
O17 Cd1 O15A 102.0(19) 2_757 .
O17 Cd1 O15A 75.0(19) . .
O1 Cd1 O15A 144.3(16) . .
O1 Cd1 O15A 123.6(19) 2_757 .
O17 Cd1 O15A 75.0(19) 2_757 2_757
O17 Cd1 O15A 102.0(19) . 2_757
O1 Cd1 O15A 123.6(19) . 2_757
O1 Cd1 O15A 144.3(16) 2_757 2_757
O15A Cd1 O15A 33(4) . 2_757
O17 Cd1 O15 88.5(3) 2_757 .
O17 Cd1 O15 88.5(3) . .
O1 Cd1 O15 135.3(2) . .
O1 Cd1 O15 135.3(2) 2_757 .
O9 Cd2 O20 105.5(5) . 3_545
O9 Cd2 O2 141.3(3) . .
O20 Cd2 O2 108.7(4) 3_545 .
O9 Cd2 O16 102.0(4) . .
O20 Cd2 O16 80.3(4) 3_545 .
O2 Cd2 O16 101.2(3) . .
O9 Cd2 O1 97.7(3) . .
O20 Cd2 O1 154.4(4) 3_545 .
O2 Cd2 O1 54.6(3) . .
O16 Cd2 O1 84.3(3) . .
O9 Cd2 O10 53.6(3) . .
O20 Cd2 O10 110.9(4) 3_545 .
O2 Cd2 O10 96.6(3) . .
O16 Cd2 O10 154.6(4) . .
O1 Cd2 O10 91.6(3) . .
O9 Cd2 O21 112.6(4) . 3_545
O20 Cd2 O21 50.8(5) 3_545 3_545
O2 Cd2 O21 77.2(4) . 3_545
O16 Cd2 O21 125.1(4) . 3_545
O1 Cd2 O21 128.7(4) . 3_545
O10 Cd2 O21 76.3(4) . 3_545
O9 Cd2 C11 26.7(4) . .
O20 Cd2 C11 109.2(5) 3_545 .
O2 Cd2 C11 120.9(4) . .
O16 Cd2 C11 128.6(4) . .
O1 Cd2 C11 96.4(4) . .
O10 Cd2 C11 27.0(3) . .
O21 Cd2 C11 93.9(5) 3_545 .
O9 Cd2 C1 120.8(4) . .
O20 Cd2 C1 133.5(4) 3_545 .
O2 Cd2 C1 26.9(3) . .
O16 Cd2 C1 93.9(3) . .
O1 Cd2 C1 27.7(3) . .
O10 Cd2 C1 93.9(4) . .
O21 Cd2 C1 102.6(4) 3_545 .
C11 Cd2 C1 110.1(4) . .
O4 Cd3 O19 96.6(4) 1_545 3_545
O4 Cd3 O11' 133.1(7) 1_545 .
O19 Cd3 O11' 130.2(7) 3_545 .
O4 Cd3 O11 91.7(6) 1_545 .
O19 Cd3 O11 139.2(7) 3_545 .
O4 Cd3 O14 92.9(4) 1_545 .
O19 Cd3 O14 88.8(5) 3_545 .
O11' Cd3 O14 91.5(6) . .
O11 Cd3 O14 130.7(7) . .
O4 Cd3 O13A 93.4(6) 1_545 .
O19 Cd3 O13A 66.1(6) 3_545 .
O11' Cd3 O13A 101.9(8) . .
O14 Cd3 O13A 154.6(6) . .
O4 Cd3 O13 81.6(5) 1_545 .
O19 Cd3 O13 82.3(5) 3_545 .
O11 Cd3 O13 59.5(7) . .
O14 Cd3 O13 168.9(5) . .
O4 Cd3 O12' 82.0(6) 1_545 .
O19 Cd3 O12' 167.6(7) 3_545 .
O11' Cd3 O12' 51.7(8) . .
O14 Cd3 O12' 103.5(7) . .
O13A Cd3 O12' 101.7(8) . .
O4 Cd3 O12 102.4(6) 1_545 .
O19 Cd3 O12 158.0(6) 3_545 .
O11 Cd3 O12 51.8(7) . .
O14 Cd3 O12 79.3(6) . .
O13 Cd3 O12 111.2(6) . .
O4 Cd3 C15 106.1(4) 1_545 .
O19 Cd3 C15 152.2(5) 3_545 .
O11' Cd3 C15 29.0(7) . .
O11 Cd3 C15 27.4(6) . .
O14 Cd3 C15 105.6(5) . .
O13A Cd3 C15 96.2(6) . .
O13 Cd3 C15 85.3(5) . .
O12' Cd3 C15 24.4(7) . .
O12 Cd3 C15 26.8(6) . .
C1 O1 Cd1 120.9(8) . .
C1 O1 Cd2 87.3(7) . .
Cd1 O1 Cd2 125.4(3) . .
C1 O2 Cd2 96.1(7) . .
C8 O4 Cd3 124.8(9) . 1_565
C11 O9 Cd2 99.9(8) . .
C11 O10 Cd2 84.5(8) . .
C15 O11 Cd3 96.4(14) . .
C15 O11' Cd3 96.0(13) . .
C15 O12 Cd3 80.1(13) . .
C15 O12' Cd3 86.8(16) . .
C46 O13 Cd3 120.1(14) . .
Cd3 O14 H14A 110.1 . .
Cd3 O14 H14B 110.1 . .
H14A O14 H14B 109.5 . .
Cd1 O15 H15A 124.9 . .
Cd1 O15 H15B 109.5 . .
H15A O15 H15B 114.6 . .
C16 O16 Cd2 147.8(8) . .
C16 O17 Cd1 132.9(8) . .
C38 O19 Cd3 120.0(11) . 3_455
C45 O21 Cd2 82.2(11) . 3_455
C45 O20 Cd2 103.8(13) . 3_455
C47 N4 C48 120(2) . .
C47 N4 C46 124(2) . .
C48 N4 C46 115.3(19) . .
C19 N1 C20 118.0(10) . .
C19 N1 C22 120.3(9) . .
C20 N1 C22 121.5(9) . .
C37 N2 C33 117.6(11) . .
C37 N2 C32 121.5(10) . .
C33 N2 C32 121.0(10) . .
C40 N3 C44 120.7(12) . .
C40 N3 C39 120.8(10) . .
C44 N3 C39 118.2(9) . .
O13 C46 N4 122(2) . .
O13 C46 H46 118.9 . .
N4 C46 H46 118.9 . .
O2 C1 O1 122.0(10) . .
O2 C1 C2 118.7(9) . .
O1 C1 C2 119.2(10) . .
O2 C1 Cd2 57.0(6) . .
O1 C1 Cd2 65.1(6) . .
C2 C1 Cd2 173.6(8) . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C3 C2 C7 118.2(10) . .
C3 C2 C1 123.1(10) . .
C7 C2 C1 118.4(10) . .
N4 C48 H48A 109.5 . .
N4 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N4 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C4 C3 C2 120.0(11) . .
C4 C3 C8 119.5(11) . .
C2 C3 C8 120.5(10) . .
C3 C4 C5 121.6(12) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 119.2(11) . .
C4 C5 C9 113.1(11) . .
C6 C5 C9 127.6(11) . .
C7 C6 C5 118.0(11) . .
C7 C6 C10 113.3(11) . .
C5 C6 C10 128.6(11) . .
C6 C7 C2 122.9(11) . .
C6 C7 H7 118.5 . .
C2 C7 H7 118.5 . .
O3 C8 O4 127.4(13) . .
O3 C8 C3 116.8(13) . .
O4 C8 C3 115.7(11) . .
O6 C9 O5 121.6(12) . .
O6 C9 C5 119.0(12) . .
O5 C9 C5 119.4(12) . .
O8 C10 O7 121.4(13) . .
O8 C10 C6 121.1(12) . .
O7 C10 C6 117.4(12) . .
O10 C11 O9 121.7(13) . .
O10 C11 C12 119.6(12) . .
O9 C11 C12 118.7(11) . .
O10 C11 Cd2 68.5(8) . .
O9 C11 Cd2 53.3(7) . .
C12 C11 Cd2 169.9(9) . .
C13 C12 C12 117.7(8) . 2_757
C13 C12 C11 122.7(11) . .
C12 C12 C11 119.5(7) 2_757 .
C12 C13 C14 124.2(12) . .
C12 C13 H13 117.9 . .
C14 C13 H13 117.9 . .
C14 C14 C13 118.1(8) 2_757 .
C14 C14 C15 123.6(9) 2_757 .
C13 C14 C15 118.3(13) . .
O12 C15 O11 119.9(19) . .
O12' C15 O11' 118(2) . .
O12' C15 C14 125(2) . .
O12 C15 C14 120.6(16) . .
O11 C15 C14 116.8(16) . .
O11' C15 C14 116.2(16) . .
O12' C15 Cd3 68.8(15) . .
O12 C15 Cd3 73.1(12) . .
O11 C15 Cd3 56.1(11) . .
O11' C15 Cd3 55.0(11) . .
C14 C15 Cd3 161.8(12) . .
O16 C16 O17 130.0(11) . .
O16 C16 C17 115.1(11) . .
O17 C16 C17 114.9(11) . .
C18 C17 C21 117.5(11) . .
C18 C17 C16 121.5(11) . .
C21 C17 C16 120.9(11) . .
C17 C18 C19 120.7(11) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
N1 C19 C18 122.1(11) . .
N1 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
N1 C20 C21 121.1(11) . .
N1 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C17 120.3(11) . .
C20 C21 H21 119.9 . .
C17 C21 H21 119.9 . .
N1 C22 C23 116.5(8) . .
N1 C22 H22A 108.2 . .
C23 C22 H22A 108.2 . .
N1 C22 H22B 108.2 . .
C23 C22 H22B 108.2 . .
H22A C22 H22B 107.3 . .
C28 C23 C24 121.6(9) . .
C28 C23 C22 120.3(9) . .
C24 C23 C22 117.6(9) . .
C23 C24 C25 119.0(10) . .
C23 C24 C30 120.2(9) . .
C25 C24 C30 120.8(10) . .
C26 C25 C24 121.2(11) . .
C26 C25 C32 118.8(9) . .
C24 C25 C32 119.8(10) . .
C25 C26 C27 120.1(10) . .
C25 C26 C31 121.5(11) . .
C27 C26 C31 118.4(10) . .
C28 C27 C26 118.8(10) . .
C28 C27 C39 121.0(10) . .
C26 C27 C39 120.1(9) . .
C23 C28 C27 119.2(10) . .
C23 C28 C29 121.9(9) . .
C27 C28 C29 118.9(10) . .
C28 C29 H29A 109.4 . .
C28 C29 H29B 110.4 . .
H29A C29 H29B 109.4 . .
C28 C29 H29C 108.6 . .
H29A C29 H29C 109.4 . .
H29B C29 H29C 109.6 . .
C24 C30 H30A 109.5 . .
C24 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C24 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N2 C32 C25 114.1(10) . .
N2 C32 H32A 108.7 . .
C25 C32 H32A 108.7 . .
N2 C32 H32B 108.7 . .
C25 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
C34 C33 N2 121.2(13) . .
C34 C33 H33 119.4 . .
N2 C33 H33 119.4 . .
C33 C34 C35 121.0(14) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C34 C35 C36 117.9(14) . .
C34 C35 C38 123.9(15) . .
C36 C35 C38 117.0(15) . .
C37 C36 C35 118.6(15) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C36 C37 N2 123.2(14) . .
C36 C37 H37 118.4 . .
N2 C37 H37 118.4 . .
O19 C38 O18 120.0(15) . .
O19 C38 C35 117.1(16) . .
O18 C38 C35 120.9(16) . .
C27 C39 N3 114.8(9) . .
C27 C39 H39A 108.6 . .
N3 C39 H39A 108.6 . .
C27 C39 H39B 108.6 . .
N3 C39 H39B 108.6 . .
H39A C39 H39B 107.5 . .
N3 C40 C41 120.8(13) . .
N3 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C40 C41 C42 119.4(14) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 118.5(15) . .
C43 C42 C45 120.1(15) . .
C41 C42 C45 121.1(14) . .
C42 C43 C44 120.8(14) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
N3 C44 C43 119.4(12) . .
N3 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
O20 C45 O21 123.2(18) . .
O20 C45 C42 122.7(17) . .
O21 C45 C42 113.8(15) . .
H25A O25 H25B 79.9 . .
C46A O13A Cd3 117.6(17) . .
C47A N4A C48A 125(2) . .
C47A N4A C46A 118(2) . .
C48A N4A C46A 117.1(19) . .
O13A C46A N4A 119(2) . .
O13A C46A H46A 120.6 . .
N4A C46A H46A 120.6 . .
N4A C48A H48D 109.5 . .
N4A C48A H48E 107.5 . .
H48D C48A H48E 109.5 . .
N4A C48A H48F 111.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
N4A C47A H47D 108.8 . .
N4A C47A H47E 109.9 . .
H47D C47A H47E 109.5 . .
N4A C47A H47F 109.7 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
H24A O24 H24B 99.4 . .
O15A O15A Cd1 74(2) 2_757 .
O15A O15A H15C 140.1 2_757 .
Cd1 O15A H15C 133.9 . .
O15A O15A H15D 100.3 2_757 .
Cd1 O15A H15D 104.6 . .
H15C O15A H15D 98.4 . .
H22C O22 H22D 105.0 . .
H23A O23 H23B 83.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O17 2.256(8) 2_757
Cd1 O17 2.256(8) .
Cd1 O1 2.295(9) .
Cd1 O1 2.295(9) 2_757
Cd1 O15A 2.31(2) .
Cd1 O15A 2.31(2) 2_757
Cd1 O15 2.32(3) .
Cd2 O9 2.197(10) .
Cd2 O20 2.271(14) 3_545
Cd2 O2 2.298(8) .
Cd2 O16 2.326(9) .
Cd2 O1 2.474(8) .
Cd2 O10 2.523(11) .
Cd2 O21 2.651(14) 3_545
Cd2 C11 2.699(14) .
Cd2 C1 2.726(11) .
Cd3 O4 2.210(9) 1_545
Cd3 O19 2.239(12) 3_545
Cd3 O11' 2.25(2) .
Cd3 O11 2.28(2) .
Cd3 O14 2.285(12) .
Cd3 O13A 2.432(13) .
Cd3 O13 2.510(16) .
Cd3 O12' 2.55(3) .
Cd3 O12 2.65(2) .
Cd3 C15 2.731(16) .
O1 C1 1.267(13) .
O2 C1 1.242(14) .
O3 C8 1.218(18) .
O4 C8 1.225(18) .
O4 Cd3 2.210(9) 1_565
O5 C9 1.268(17) .
O6 C9 1.230(17) .
O7 C10 1.323(17) .
O8 C10 1.192(18) .
O9 C11 1.233(16) .
O10 C11 1.229(16) .
O11 C15 1.27(3) .
O11' C15 1.33(3) .
O12 C15 1.25(3) .
O12' C15 1.13(3) .
O13 C46 1.20(2) .
O14 H14A 0.9599 .
O14 H14B 0.9594 .
O15 H15A 0.8787 .
O15 H15B 0.9600 .
O16 C16 1.225(16) .
O17 C16 1.261(15) .
O19 C38 1.22(2) .
O19 Cd3 2.239(12) 3_455
O18 C38 1.42(2) .
O21 C45 1.27(2) .
O21 Cd2 2.651(14) 3_455
O20 C45 1.16(2) .
O20 Cd2 2.271(14) 3_455
N4 C47 1.43(2) .
N4 C48 1.46(2) .
N4 C46 1.47(2) .
N1 C19 1.326(14) .
N1 C20 1.357(15) .
N1 C22 1.478(13) .
N2 C37 1.356(17) .
N2 C33 1.361(17) .
N2 C32 1.455(15) .
N3 C40 1.333(16) .
N3 C44 1.348(16) .
N3 C39 1.493(15) .
C46 H46 0.9300 .
C1 C2 1.495(15) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C2 C3 1.391(17) .
C2 C7 1.392(15) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C3 C4 1.375(16) .
C3 C8 1.536(16) .
C4 C5 1.393(16) .
C4 H4 0.9300 .
C5 C6 1.407(18) .
C5 C9 1.532(17) .
C6 C7 1.383(16) .
C6 C10 1.508(17) .
C7 H7 0.9300 .
C11 C12 1.486(19) .
C12 C13 1.35(2) .
C12 C12 1.45(2) 2_757
C13 C14 1.41(2) .
C13 H13 0.9300 .
C14 C14 1.38(3) 2_757
C14 C15 1.49(2) .
C16 C17 1.525(16) .
C17 C18 1.340(17) .
C17 C21 1.391(17) .
C18 C19 1.392(16) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.381(18) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.528(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.388(15) .
C23 C24 1.390(15) .
C24 C25 1.406(15) .
C24 C30 1.529(16) .
C25 C26 1.369(16) .
C25 C32 1.534(16) .
C26 C27 1.427(16) .
C26 C31 1.533(15) .
C27 C28 1.426(14) .
C27 C39 1.490(15) .
C28 C29 1.500(17) .
C29 H29A 0.9612 .
C29 H29B 0.9583 .
C29 H29C 0.9591 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.33(2) .
C33 H33 0.9300 .
C34 C35 1.35(2) .
C34 H34 0.9300 .
C35 C36 1.42(2) .
C35 C38 1.503(13) .
C36 C37 1.31(2) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.37(2) .
C40 H40 0.9300 .
C41 C42 1.39(2) .
C41 H41 0.9300 .
C42 C43 1.36(2) .
C42 C45 1.53(2) .
C43 C44 1.38(2) .
C43 H43 0.9300 .
C44 H44 0.9300 .
O25 H25A 0.8497 .
O25 H25B 0.9695 .
O13A C46A 1.18(2) .
N4A C47A 1.40(2) .
N4A C48A 1.45(2) .
N4A C46A 1.49(2) .
C46A H46A 0.9300 .
C48A H48D 0.9598 .
C48A H48E 0.9601 .
C48A H48F 0.9601 .
C47A H47D 0.9600 .
C47A H47E 0.9600 .
C47A H47F 0.9598 .
O24 H24A 0.8989 .
O24 H24B 0.9929 .
O15A O15A 1.29(16) 2_757
O15A H15C 1.0655 .
O15A H15D 1.0165 .
O22 H22C 0.8500 .
O22 H22D 0.9081 .
O23 H23A 0.8511 .
O23 H23B 0.9044 .
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
Cd3 O13 C46 N4 -178.2(18) . .
C47 N4 C46 O13 -165(3) . .
C48 N4 C46 O13 2(3) . .
Cd2 O2 C1 O1 -3.1(12) . .
Cd2 O2 C1 C2 174.4(9) . .
Cd1 O1 C1 O2 -127.5(10) . .
Cd2 O1 C1 O2 2.9(11) . .
Cd1 O1 C1 C2 55.1(13) . .
Cd2 O1 C1 C2 -174.6(10) . .
Cd1 O1 C1 Cd2 -130.3(7) . .
O2 C1 C2 C3 84.2(15) . .
O1 C1 C2 C3 -98.2(14) . .
O2 C1 C2 C7 -89.5(14) . .
O1 C1 C2 C7 88.1(14) . .
C7 C2 C3 C4 -1.3(17) . .
C1 C2 C3 C4 -175.1(10) . .
C7 C2 C3 C8 -178.9(11) . .
C1 C2 C3 C8 7.3(17) . .
C2 C3 C4 C5 -0.7(18) . .
C8 C3 C4 C5 177.0(12) . .
C3 C4 C5 C6 1.2(19) . .
C3 C4 C5 C9 -175.1(11) . .
C4 C5 C6 C7 0.3(18) . .
C9 C5 C6 C7 176.0(12) . .
C4 C5 C6 C10 177.1(13) . .
C9 C5 C6 C10 -7(2) . .
C5 C6 C7 C2 -2.4(18) . .
C10 C6 C7 C2 -179.7(11) . .
C3 C2 C7 C6 2.9(17) . .
C1 C2 C7 C6 176.9(11) . .
Cd3 O4 C8 O3 13(2) 1_565 .
Cd3 O4 C8 C3 -168.9(8) 1_565 .
C4 C3 C8 O3 -157.4(14) . .
C2 C3 C8 O3 20(2) . .
C4 C3 C8 O4 24.3(18) . .
C2 C3 C8 O4 -158.0(12) . .
C4 C5 C9 O6 -23.7(18) . .
C6 C5 C9 O6 160.4(14) . .
C4 C5 C9 O5 155.0(13) . .
C6 C5 C9 O5 -21(2) . .
C7 C6 C10 O8 12(2) . .
C5 C6 C10 O8 -165.2(16) . .
C7 C6 C10 O7 -164.4(13) . .
C5 C6 C10 O7 19(2) . .
Cd2 O10 C11 O9 -4.7(14) . .
Cd2 O10 C11 C12 173.4(12) . .
Cd2 O9 C11 O10 5.5(16) . .
Cd2 O9 C11 C12 -172.7(10) . .
O10 C11 C12 C13 -62.4(19) . .
O9 C11 C12 C13 115.9(15) . .
Cd2 C11 C12 C13 80(6) . .
O10 C11 C12 C12 117.5(17) . 2_757
O9 C11 C12 C12 -64(2) . 2_757
Cd2 C11 C12 C12 -100(5) . 2_757
C12 C12 C13 C14 0(2) 2_757 .
C11 C12 C13 C14 -179.8(13) . .
C12 C13 C14 C14 -2(2) . 2_757
C12 C13 C14 C15 179.9(14) . .
Cd3 O12' C15 O11' 26(2) . .
Cd3 O12' C15 C14 -166.5(16) . .
Cd3 O12 C15 O11 -32.1(19) . .
Cd3 O12 C15 C14 166.9(15) . .
Cd3 O11 C15 O12 38(2) . .
Cd3 O11 C15 C14 -160.6(13) . .
Cd3 O11' C15 O12' -30(2) . .
Cd3 O11' C15 C14 161.5(12) . .
C14 C14 C15 O12' -47(3) 2_757 .
C13 C14 C15 O12' 130(2) . .
C14 C14 C15 O12 41(3) 2_757 .
C13 C14 C15 O12 -141.6(18) . .
C14 C14 C15 O11 -121(2) 2_757 .
C13 C14 C15 O11 57(2) . .
C14 C14 C15 O11' 120(2) 2_757 .
C13 C14 C15 O11' -62(2) . .
C14 C14 C15 Cd3 177(2) 2_757 .
C13 C14 C15 Cd3 -6(4) . .
Cd2 O16 C16 O17 16(3) . .
Cd2 O16 C16 C17 -165.2(12) . .
Cd1 O17 C16 O16 -3(2) . .
Cd1 O17 C16 C17 177.7(7) . .
O16 C16 C17 C18 -6.7(18) . .
O17 C16 C17 C18 172.3(12) . .
O16 C16 C17 C21 170.5(12) . .
O17 C16 C17 C21 -10.5(18) . .
C21 C17 C18 C19 3.0(19) . .
C16 C17 C18 C19 -179.7(12) . .
C20 N1 C19 C18 5.7(18) . .
C22 N1 C19 C18 179.7(11) . .
C17 C18 C19 N1 -6(2) . .
C19 N1 C20 C21 -4(2) . .
C22 N1 C20 C21 -177.5(12) . .
N1 C20 C21 C17 1(2) . .
C18 C17 C21 C20 -1(2) . .
C16 C17 C21 C20 -178.3(13) . .
C19 N1 C22 C23 134.5(11) . .
C20 N1 C22 C23 -51.7(15) . .
N1 C22 C23 C28 109.3(12) . .
N1 C22 C23 C24 -78.5(13) . .
C28 C23 C24 C25 2.0(16) . .
C22 C23 C24 C25 -170.0(9) . .
C28 C23 C24 C30 -177.3(11) . .
C22 C23 C24 C30 10.7(15) . .
C23 C24 C25 C26 -3.2(17) . .
C30 C24 C25 C26 176.1(11) . .
C23 C24 C25 C32 171.3(10) . .
C30 C24 C25 C32 -9.4(17) . .
C24 C25 C26 C27 1.4(17) . .
C32 C25 C26 C27 -173.3(10) . .
C24 C25 C26 C31 -177.5(11) . .
C32 C25 C26 C31 7.8(17) . .
C25 C26 C27 C28 1.7(16) . .
C31 C26 C27 C28 -179.4(10) . .
C25 C26 C27 C39 177.5(11) . .
C31 C26 C27 C39 -3.6(16) . .
C24 C23 C28 C27 1.0(16) . .
C22 C23 C28 C27 172.8(9) . .
C24 C23 C28 C29 -177.8(11) . .
C22 C23 C28 C29 -6.0(16) . .
C26 C27 C28 C23 -2.9(16) . .
C39 C27 C28 C23 -178.7(10) . .
C26 C27 C28 C29 176.0(11) . .
C39 C27 C28 C29 0.2(16) . .
C37 N2 C32 C25 139.7(12) . .
C33 N2 C32 C25 -40.8(15) . .
C26 C25 C32 N2 -73.2(14) . .
C24 C25 C32 N2 112.1(12) . .
C37 N2 C33 C34 2(2) . .
C32 N2 C33 C34 -177.2(13) . .
N2 C33 C34 C35 -5(3) . .
C33 C34 C35 C36 8(3) . .
C33 C34 C35 C38 174.5(18) . .
C34 C35 C36 C37 -7(3) . .
C38 C35 C36 C37 -174.9(18) . .
C35 C36 C37 N2 4(3) . .
C33 N2 C37 C36 -2(2) . .
C32 N2 C37 C36 177.6(16) . .
Cd3 O19 C38 O18 -61(2) 3_455 .
Cd3 O19 C38 C35 134.7(14) 3_455 .
C34 C35 C38 O19 2(3) . .
C36 C35 C38 O19 169.0(19) . .
C34 C35 C38 O18 -161.8(19) . .
C36 C35 C38 O18 5(3) . .
C28 C27 C39 N3 -108.7(12) . .
C26 C27 C39 N3 75.6(13) . .
C40 N3 C39 C27 -135.0(12) . .
C44 N3 C39 C27 52.1(15) . .
C44 N3 C40 C41 -7(2) . .
C39 N3 C40 C41 179.8(14) . .
N3 C40 C41 C42 4(2) . .
C40 C41 C42 C43 0(3) . .
C40 C41 C42 C45 173.1(16) . .
C41 C42 C43 C44 0(2) . .
C45 C42 C43 C44 -173.3(15) . .
C40 N3 C44 C43 7(2) . .
C39 N3 C44 C43 -179.9(12) . .
C42 C43 C44 N3 -3(2) . .
Cd2 O20 C45 O21 -2(3) 3_455 .
Cd2 O20 C45 C42 -176.1(16) 3_455 .
Cd2 O21 C45 O20 2(2) 3_455 .
Cd2 O21 C45 C42 176.2(16) 3_455 .
C43 C42 C45 O20 166(2) . .
C41 C42 C45 O20 -7(3) . .
C43 C42 C45 O21 -8(3) . .
C41 C42 C45 O21 178.5(18) . .
Cd3 O13A C46A N4A 151(2) . .
C47A N4A C46A O13A -178(3) . .
C48A N4A C46A O13A 4(4) . .
