#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056425.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_7056425
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         'C35 H30 Cd N3 O11,3(H2O)'
_chemical_formula_sum            'C35 H36 Cd N3 O14'
_chemical_formula_weight         835.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.3330(10)
_cell_angle_beta                 93.2270(10)
_cell_angle_gamma                108.1600(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5785(5)
_cell_length_b                   11.2277(5)
_cell_length_c                   15.2628(7)
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     1699.51(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0145
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12767
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+2.3129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             6263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00524e2.cif
_cod_data_source_block           a
_cod_database_code               7056425
#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   0.858
_shelx_estimated_absorpt_t_max   0.875
_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'
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_disorder_assembly
_atom_site_disorder_group
C1 C 0.4573(4) -0.6538(3) 0.5543(2) 0.0469(8) Uani 1 1 d . . . .
C2 C 0.5341(3) -0.5302(3) 0.6157(2) 0.0367(7) Uani 1 1 d . . . .
C3 C 0.6627(3) -0.5119(3) 0.6529(2) 0.0391(7) Uani 1 1 d . . . .
H3 H 0.7048 -0.5716 0.6367 0.047 Uiso 1 1 calc R U . .
C4 C 0.7279(3) -0.4061(3) 0.7134(2) 0.0373(7) Uani 1 1 d . . . .
H4 H 0.8131 -0.3955 0.7395 0.045 Uiso 1 1 calc R U . .
C5 C 0.5475(3) -0.3292(3) 0.6968(2) 0.0359(7) Uani 1 1 d . . . .
H5 H 0.5102 -0.2651 0.7104 0.043 Uiso 1 1 calc R U . .
C6 C 0.4779(3) -0.4356(3) 0.6375(2) 0.0375(7) Uani 1 1 d . . . .
H6 H 0.3930 -0.4440 0.6120 0.045 Uiso 1 1 calc R U . .
C7 C 0.7380(3) -0.2121(3) 0.80993(19) 0.0332(6) Uani 1 1 d . . . .
H7A H 0.8277 -0.2148 0.8233 0.040 Uiso 1 1 calc R U . .
H7B H 0.6910 -0.2292 0.8621 0.040 Uiso 1 1 calc R U . .
C8 C 0.7488(3) -0.0789(3) 0.79511(18) 0.0275(6) Uani 1 1 d . . . .
C9 C 0.6817(3) -0.0105(3) 0.84751(18) 0.0275(6) Uani 1 1 d . . . .
C10 C 0.7164(3) 0.1212(3) 0.84821(18) 0.0271(6) Uani 1 1 d . . . .
C11 C 0.8125(3) 0.1827(3) 0.79496(18) 0.0290(6) Uani 1 1 d . . . .
C12 C 0.8755(3) 0.1124(3) 0.74145(18) 0.0285(6) Uani 1 1 d . . . .
C13 C 0.8435(3) -0.0184(3) 0.74042(19) 0.0306(6) Uani 1 1 d . . . .
C14 C 0.9098(4) -0.0963(3) 0.6822(3) 0.0520(9) Uani 1 1 d . . . .
H14A H 0.9555 -0.0472 0.6396 0.078 Uiso 1 1 calc R U . .
H14B H 0.8430 -0.1716 0.6517 0.078 Uiso 1 1 calc R U . .
H14C H 0.9729 -0.1193 0.7185 0.078 Uiso 1 1 calc R U . .
C15 C 0.5766(3) -0.0758(3) 0.9040(2) 0.0402(7) Uani 1 1 d . . . .
H15A H 0.6159 -0.0648 0.9640 0.060 Uiso 1 1 calc R U . .
H15B H 0.5413 -0.1646 0.8810 0.060 Uiso 1 1 calc R U . .
H15C H 0.5056 -0.0394 0.9031 0.060 Uiso 1 1 calc R U . .
C16 C 0.8470(4) 0.3243(3) 0.7963(2) 0.0430(8) Uani 1 1 d . . . .
H16A H 0.7743 0.3418 0.7660 0.064 Uiso 1 1 calc R U . .
H16B H 0.9263 0.3547 0.7671 0.064 Uiso 1 1 calc R U . .
H16C H 0.8623 0.3662 0.8567 0.064 Uiso 1 1 calc R U . .
C17 C 0.9934(3) 0.1821(3) 0.6953(2) 0.0357(7) Uani 1 1 d . . . .
H17A H 1.0502 0.2543 0.7368 0.043 Uiso 1 1 calc R U . .
H17B H 1.0452 0.1260 0.6804 0.043 Uiso 1 1 calc R U . .
C18 C 0.8323(3) 0.1986(3) 0.5749(2) 0.0420(8) Uani 1 1 d . . . .
H18 H 0.7621 0.1498 0.6022 0.050 Uiso 1 1 calc R U . .
C19 C 0.8062(3) 0.2390(3) 0.4969(2) 0.0418(7) Uani 1 1 d . . . .
H19 H 0.7185 0.2183 0.4717 0.050 Uiso 1 1 calc R U . .
C20 C 0.9104(3) 0.3107(3) 0.45575(18) 0.0302(6) Uani 1 1 d . . . .
C21 C 1.0391(3) 0.3429(3) 0.4965(2) 0.0347(6) Uani 1 1 d . . . .
H21 H 1.1107 0.3925 0.4708 0.042 Uiso 1 1 calc R U . .
C22 C 1.0606(3) 0.3015(3) 0.5749(2) 0.0331(6) Uani 1 1 d . . . .
H22 H 1.1471 0.3240 0.6025 0.040 Uiso 1 1 calc R U . .
C23 C 0.8845(3) 0.3485(3) 0.36602(19) 0.0339(6) Uani 1 1 d . . . .
C24 C 0.6691(3) 0.2000(3) 0.91866(19) 0.0346(6) Uani 1 1 d . . . .
H24A H 0.6171 0.1438 0.9563 0.042 Uiso 1 1 calc R U . .
H24B H 0.7470 0.2582 0.9555 0.042 Uiso 1 1 calc R U . .
C25 C 0.6169(3) 0.3977(3) 0.92340(19) 0.0316(6) Uani 1 1 d . . . .
H25 H 0.6902 0.4338 0.9658 0.038 Uiso 1 1 calc R U . .
C26 C 0.5406(3) 0.4691(3) 0.89922(19) 0.0304(6) Uani 1 1 d . . . .
H26 H 0.5638 0.5542 0.9238 0.036 Uiso 1 1 calc R U . .
C27 C 0.4292(3) 0.4148(3) 0.83839(18) 0.0282(6) Uani 1 1 d . . . .
C28 C 0.4006(3) 0.2890(3) 0.8003(2) 0.0376(7) Uani 1 1 d . . . .
H28 H 0.3271 0.2508 0.7583 0.045 Uiso 1 1 calc R U . .
C29 C 0.4811(3) 0.2210(3) 0.8248(2) 0.0381(7) Uani 1 1 d . . . .
H29 H 0.4626 0.1370 0.7988 0.046 Uiso 1 1 calc R U . .
C30 C 0.3402(3) 0.4924(3) 0.81717(18) 0.0285(6) Uani 1 1 d . . . .
C31 C 0.1015(3) 0.8231(2) 0.89381(18) 0.0271(6) Uani 1 1 d . . . .
C32 C 0.0498(3) 0.9130(2) 0.95163(17) 0.0251(5) Uani 1 1 d . . . .
C33 C -0.0546(3) 0.8694(2) 1.00404(17) 0.0245(5) Uani 1 1 d . . . .
C34 C -0.1035(3) 0.9574(2) 1.05121(17) 0.0259(5) Uani 1 1 d . . . .
H34 H -0.1737 0.9290 1.0855 0.031 Uiso 1 1 calc R U . .
C35 C -0.1139(3) 0.7311(2) 1.01549(18) 0.0290(6) Uani 1 1 d . . . .
Cd1 Cd 0.17882(2) 0.63644(2) 0.80713(2) 0.02732(8) Uani 1 1 d . . . .
N1 N 0.6690(2) -0.3172(2) 0.73528(16) 0.0305(5) Uani 1 1 d . . . .
N2 N 0.9579(2) 0.2287(2) 0.61221(15) 0.0287(5) Uani 1 1 d . . . .
N3 N 0.5864(2) 0.2754(2) 0.88606(15) 0.0302(5) Uani 1 1 d . . . .
O1 O 0.3386(3) -0.6717(3) 0.5320(2) 0.0697(8) Uani 1 1 d . . . .
O2 O 0.5232(3) -0.7246(3) 0.5326(2) 0.0769(9) Uani 1 1 d . . . .
O3 O 0.97516(19) 0.42853(17) 0.33741(12) 0.02732(8) Uani 1 1 d . . . .
O4 O 0.7697(2) 0.2913(2) 0.32441(14) 0.0440(5) Uani 1 1 d . . . .
O5 O 0.23340(19) 0.43936(17) 0.76907(12) 0.02732(8) Uani 1 1 d . . . .
O6 O 0.3803(2) 0.60758(18) 0.85111(14) 0.0354(5) Uani 1 1 d . . . .
O7 O 0.1130(2) 0.55434(19) 0.93112(14) 0.0366(5) Uani 1 1 d . . . .
H7C H 0.0400 0.5811 0.9504 0.055 Uiso 1 1 d R U . .
H7D H 0.0846 0.4634 0.9182 0.055 Uiso 1 1 d R U . .
O8 O 0.0170(2) 0.73180(19) 0.84336(13) 0.0342(5) Uani 1 1 d . . . .
O9 O 0.2251(2) 0.84186(19) 0.89645(14) 0.0367(5) Uani 1 1 d . . . .
O10 O -0.0296(2) 0.67437(19) 1.02895(15) 0.0377(5) Uani 1 1 d . . . .
O11 O -0.2363(2) 0.6866(2) 1.01478(18) 0.0482(6) Uani 1 1 d . . . .
O12 O 0.3742(5) 0.9741(4) 0.6874(3) 0.1310(19) Uani 1 1 d . . A 1
H12A H 0.3726 0.8973 0.6801 0.157 Uiso 1 1 d R U A 1
H12B H 0.2948 0.9835 0.7189 0.197 Uiso 1 1 d R U A 1
O13 O 0.2036(5) 0.0763(4) 0.5749(4) 0.148(2) Uani 1 1 d . . B 2
H13A H 0.2611 0.1030 0.5392 0.178 Uiso 1 1 d R U B 2
H13B H 0.2378 0.1071 0.6280 0.222 Uiso 1 1 d R U B 2
O14 O 0.5630(4) 0.9510(4) 0.5675(3) 0.1215(16) Uani 1 1 d . . . .
H14D H 0.5812 0.9443 0.6212 0.182 Uiso 1 1 d R U . .
H14E H 0.4793 0.9366 0.5571 0.182 Uiso 1 1 d R U . .
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
O1 C1 O2 127.3(4) . .
O1 C1 C2 117.1(3) . .
O2 C1 C2 115.5(3) . .
C6 C2 C3 118.1(3) . .
C6 C2 C1 121.9(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
N1 C4 C3 120.2(3) . .
N1 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C6 120.4(3) . .
N1 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C2 120.1(3) . .
C5 C6 H6 120.0 . .
C2 C6 H6 120.0 . .
N1 C7 C8 116.9(2) . .
N1 C7 H7A 108.1 . .
C8 C7 H7A 108.1 . .
N1 C7 H7B 108.1 . .
C8 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C13 C8 C9 120.8(2) . .
C13 C8 C7 118.8(2) . .
C9 C8 C7 119.4(2) . .
C8 C9 C10 118.8(2) . .
C8 C9 C15 121.1(2) . .
C10 C9 C15 120.1(2) . .
C11 C10 C9 120.7(2) . .
C11 C10 C24 119.1(3) . .
C9 C10 C24 119.3(2) . .
C12 C11 C10 119.6(2) . .
C12 C11 C16 120.8(3) . .
C10 C11 C16 119.6(3) . .
C13 C12 C11 120.7(2) . .
C13 C12 C17 119.7(3) . .
C11 C12 C17 119.0(3) . .
C12 C13 C8 119.3(3) . .
C12 C13 C14 121.4(3) . .
C8 C13 C14 119.2(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 C12 115.2(2) . .
N2 C17 H17A 108.5 . .
C12 C17 H17A 108.5 . .
N2 C17 H17B 108.5 . .
C12 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N2 C18 C19 120.6(3) . .
N2 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C20 119.9(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 118.5(3) . .
C19 C20 C23 120.7(3) . .
C21 C20 C23 120.8(3) . .
C22 C21 C20 119.7(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N2 C22 C21 120.7(3) . .
N2 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
O3 C23 O4 124.6(3) . .
O3 C23 C20 119.2(3) . .
O4 C23 C20 116.2(3) . .
O3 C23 Cd1 68.44(15) . 2_666
O4 C23 Cd1 56.65(14) . 2_666
C20 C23 Cd1 168.1(2) . 2_666
N3 C24 C10 116.3(2) . .
N3 C24 H24A 108.2 . .
C10 C24 H24A 108.2 . .
N3 C24 H24B 108.2 . .
C10 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
N3 C25 C26 120.4(3) . .
N3 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 120.0(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 118.5(3) . .
C26 C27 C30 119.4(2) . .
C28 C27 C30 122.1(3) . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
N3 C29 C28 120.2(3) . .
N3 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
O5 C30 O6 124.4(2) . .
O5 C30 C27 118.9(2) . .
O6 C30 C27 116.6(2) . .
O5 C30 Cd1 65.56(14) . .
O6 C30 Cd1 59.35(14) . .
C27 C30 Cd1 170.99(19) . .
O9 C31 O8 122.6(2) . .
O9 C31 C32 119.6(2) . .
O8 C31 C32 117.8(2) . .
O9 C31 Cd1 63.40(14) . .
O8 C31 Cd1 59.99(13) . .
C32 C31 Cd1 171.24(18) . .
C34 C32 C33 119.6(2) 2_577 .
C34 C32 C31 118.5(2) 2_577 .
C33 C32 C31 121.8(2) . .
C34 C33 C32 118.7(2) . .
C34 C33 C35 117.9(2) . .
C32 C33 C35 123.4(2) . .
C33 C34 C32 121.6(3) . 2_577
C33 C34 H34 119.2 . .
C32 C34 H34 119.2 2_577 .
O11 C35 O10 126.4(3) . .
O11 C35 C33 118.1(2) . .
O10 C35 C33 115.4(2) . .
O7 Cd1 O4 175.51(8) . 2_666
O7 Cd1 O6 83.63(8) . .
O4 Cd1 O6 99.34(8) 2_666 .
O7 Cd1 O8 79.09(7) . .
O4 Cd1 O8 99.82(8) 2_666 .
O6 Cd1 O8 147.13(7) . .
O7 Cd1 O9 86.24(7) . .
O4 Cd1 O9 96.74(8) 2_666 .
O6 Cd1 O9 96.06(7) . .
O8 Cd1 O9 55.31(7) . .
O7 Cd1 O5 83.75(7) . .
O4 Cd1 O5 95.18(7) 2_666 .
O6 Cd1 O5 54.91(7) . .
O8 Cd1 O5 147.96(7) . .
O9 Cd1 O5 150.12(7) . .
O7 Cd1 O3 121.28(7) . 2_666
O4 Cd1 O3 54.26(7) 2_666 2_666
O6 Cd1 O3 133.67(7) . 2_666
O8 Cd1 O3 79.06(6) . 2_666
O9 Cd1 O3 121.79(6) . 2_666
O5 Cd1 O3 87.22(6) . 2_666
O7 Cd1 C31 79.16(7) . .
O4 Cd1 C31 101.95(8) 2_666 .
O6 Cd1 C31 121.25(8) . .
O8 Cd1 C31 27.83(8) . .
O9 Cd1 C31 27.70(8) . .
O5 Cd1 C31 162.87(7) . .
O3 Cd1 C31 102.61(7) 2_666 .
O7 Cd1 C30 80.92(8) . .
O4 Cd1 C30 100.13(8) 2_666 .
O6 Cd1 C30 27.69(8) . .
O8 Cd1 C30 160.00(8) . .
O9 Cd1 C30 123.07(8) . .
O5 Cd1 C30 27.35(7) . .
O3 Cd1 C30 112.06(7) 2_666 .
C31 Cd1 C30 145.25(8) . .
O7 Cd1 C23 147.99(9) . 2_666
O4 Cd1 C23 27.60(9) 2_666 2_666
O6 Cd1 C23 120.43(8) . 2_666
O8 Cd1 C23 87.34(8) . 2_666
O9 Cd1 C23 109.61(8) . 2_666
O5 Cd1 C23 93.31(7) . 2_666
O3 Cd1 C23 26.80(8) 2_666 2_666
C31 Cd1 C23 101.78(8) . 2_666
C30 Cd1 C23 110.13(8) . 2_666
C5 N1 C4 120.8(3) . .
C5 N1 C7 121.4(2) . .
C4 N1 C7 117.6(2) . .
C18 N2 C22 120.6(2) . .
C18 N2 C17 123.1(2) . .
C22 N2 C17 116.4(2) . .
C29 N3 C25 121.0(2) . .
C29 N3 C24 120.9(2) . .
C25 N3 C24 118.0(2) . .
C23 O3 Cd1 84.75(17) . 2_666
C23 O4 Cd1 95.75(18) . 2_666
C30 O5 Cd1 87.09(15) . .
C30 O6 Cd1 92.96(16) . .
Cd1 O7 H7C 109.3 . .
Cd1 O7 H7D 109.3 . .
H7C O7 H7D 109.5 . .
C31 O8 Cd1 92.18(16) . .
C31 O9 Cd1 88.90(16) . .
H12A O12 H12B 110.7 . .
H13A O13 H13B 109.5 . .
H14D O14 H14E 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 1.229(4) .
C1 O2 1.238(4) .
C1 C2 1.530(5) .
C2 C6 1.385(4) .
C2 C3 1.387(4) .
C3 C4 1.370(5) .
C3 H3 0.9300 .
C4 N1 1.350(4) .
C4 H4 0.9300 .
C5 N1 1.342(4) .
C5 C6 1.375(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.500(4) .
C7 C8 1.511(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.406(4) .
C8 C9 1.407(4) .
C9 C10 1.407(4) .
C9 C15 1.510(4) .
C10 C11 1.404(4) .
C10 C24 1.511(4) .
C11 C12 1.400(4) .
C11 C16 1.513(4) .
C12 C13 1.398(4) .
C12 C17 1.515(4) .
C13 C14 1.516(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N2 1.504(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N2 1.338(4) .
C18 C19 1.372(4) .
C18 H18 0.9300 .
C19 C20 1.382(4) .
C19 H19 0.9300 .
C20 C21 1.382(4) .
C20 C23 1.520(4) .
C21 C22 1.369(4) .
C21 H21 0.9300 .
C22 N2 1.345(4) .
C22 H22 0.9300 .
C23 O3 1.236(4) .
C23 O4 1.271(4) .
C23 Cd1 2.729(3) 2_666
C24 N3 1.500(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N3 1.348(4) .
C25 C26 1.370(4) .
C25 H25 0.9300 .
C26 C27 1.381(4) .
C26 H26 0.9300 .
C27 C28 1.389(4) .
C27 C30 1.516(4) .
C28 C29 1.375(4) .
C28 H28 0.9300 .
C29 N3 1.342(4) .
C29 H29 0.9300 .
C30 O5 1.244(3) .
C30 O6 1.258(3) .
C30 Cd1 2.703(3) .
C31 O9 1.256(3) .
C31 O8 1.262(3) .
C31 C32 1.506(4) .
C31 Cd1 2.701(3) .
C32 C34 1.394(4) 2_577
C32 C33 1.401(4) .
C33 C34 1.393(4) .
C33 C35 1.520(4) .
C34 C32 1.394(4) 2_577
C34 H34 0.9300 .
C35 O11 1.232(4) .
C35 O10 1.269(3) .
Cd1 O7 2.2603(19) .
Cd1 O4 2.291(2) 2_666
Cd1 O6 2.329(2) .
Cd1 O8 2.3408(19) .
Cd1 O9 2.416(2) .
Cd1 O5 2.4644(18) .
Cd1 O3 2.5488(19) 2_666
Cd1 C23 2.729(3) 2_666
O3 Cd1 2.5488(18) 2_666
O4 Cd1 2.291(2) 2_666
O7 H7C 0.9599 .
O7 H7D 0.9599 .
O12 H12A 0.8501 .
O12 H12B 1.0180 .
O13 H13A 0.8500 .
O13 H13B 0.8499 .
O14 H14D 0.8497 .
O14 H14E 0.8501 .
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 C6 -7.1(5) . .
O2 C1 C2 C6 172.6(3) . .
O1 C1 C2 C3 171.3(3) . .
O2 C1 C2 C3 -9.0(5) . .
C6 C2 C3 C4 3.8(5) . .
C1 C2 C3 C4 -174.7(3) . .
C2 C3 C4 N1 -2.0(5) . .
N1 C5 C6 C2 -1.3(5) . .
C3 C2 C6 C5 -2.2(4) . .
C1 C2 C6 C5 176.3(3) . .
N1 C7 C8 C13 -75.8(3) . .
N1 C7 C8 C9 115.2(3) . .
C13 C8 C9 C10 -3.6(4) . .
C7 C8 C9 C10 165.3(3) . .
C13 C8 C9 C15 178.0(3) . .
C7 C8 C9 C15 -13.2(4) . .
C8 C9 C10 C11 2.5(4) . .
C15 C9 C10 C11 -179.0(3) . .
C8 C9 C10 C24 -166.3(3) . .
C15 C9 C10 C24 12.2(4) . .
C9 C10 C11 C12 -0.8(4) . .
C24 C10 C11 C12 168.0(2) . .
C9 C10 C11 C16 179.4(3) . .
C24 C10 C11 C16 -11.8(4) . .
C10 C11 C12 C13 0.1(4) . .
C16 C11 C12 C13 179.9(3) . .
C10 C11 C12 C17 -170.8(2) . .
C16 C11 C12 C17 9.1(4) . .
C11 C12 C13 C8 -1.2(4) . .
C17 C12 C13 C8 169.6(3) . .
C11 C12 C13 C14 179.4(3) . .
C17 C12 C13 C14 -9.8(4) . .
C9 C8 C13 C12 2.9(4) . .
C7 C8 C13 C12 -166.0(3) . .
C9 C8 C13 C14 -177.6(3) . .
C7 C8 C13 C14 13.4(4) . .
C13 C12 C17 N2 109.6(3) . .
C11 C12 C17 N2 -79.4(3) . .
N2 C18 C19 C20 0.6(5) . .
C18 C19 C20 C21 -1.9(5) . .
C18 C19 C20 C23 175.6(3) . .
C19 C20 C21 C22 1.3(4) . .
C23 C20 C21 C22 -176.2(3) . .
C20 C21 C22 N2 0.7(5) . .
C19 C20 C23 O3 168.6(3) . .
C21 C20 C23 O3 -13.9(4) . .
C19 C20 C23 O4 -13.3(4) . .
C21 C20 C23 O4 164.3(3) . .
C19 C20 C23 Cd1 -63.9(11) . 2_666
C21 C20 C23 Cd1 113.6(10) . 2_666
C11 C10 C24 N3 68.9(4) . .
C9 C10 C24 N3 -122.2(3) . .
N3 C25 C26 C27 2.1(4) . .
C25 C26 C27 C28 -2.6(4) . .
C25 C26 C27 C30 175.7(3) . .
C26 C27 C28 C29 1.2(5) . .
C30 C27 C28 C29 -177.0(3) . .
C27 C28 C29 N3 0.7(5) . .
C26 C27 C30 O5 -173.1(3) . .
C28 C27 C30 O5 5.2(4) . .
C26 C27 C30 O6 6.1(4) . .
C28 C27 C30 O6 -175.6(3) . .
O9 C31 C32 C34 51.9(4) . 2_577
O8 C31 C32 C34 -127.3(3) . 2_577
O9 C31 C32 C33 -131.5(3) . .
O8 C31 C32 C33 49.3(4) . .
C34 C32 C33 C34 0.9(4) 2_577 .
C31 C32 C33 C34 -175.6(2) . .
C34 C32 C33 C35 -176.3(2) 2_577 .
C31 C32 C33 C35 7.1(4) . .
C32 C33 C34 C32 -0.9(4) . 2_577
C35 C33 C34 C32 176.5(2) . 2_577
C34 C33 C35 O11 43.9(4) . .
C32 C33 C35 O11 -138.8(3) . .
C34 C33 C35 O10 -133.0(3) . .
C32 C33 C35 O10 44.2(4) . .
C6 C5 N1 C4 3.2(4) . .
C6 C5 N1 C7 -170.7(3) . .
C3 C4 N1 C5 -1.6(4) . .
C3 C4 N1 C7 172.6(3) . .
C8 C7 N1 C5 -51.5(4) . .
C8 C7 N1 C4 134.4(3) . .
C19 C18 N2 C22 1.5(5) . .
C19 C18 N2 C17 -177.0(3) . .
C21 C22 N2 C18 -2.1(5) . .
C21 C22 N2 C17 176.5(3) . .
C12 C17 N2 C18 -7.8(4) . .
C12 C17 N2 C22 173.7(3) . .
C28 C29 N3 C25 -1.3(5) . .
C28 C29 N3 C24 175.3(3) . .
C26 C25 N3 C29 -0.1(4) . .
C26 C25 N3 C24 -176.8(3) . .
C10 C24 N3 C29 49.7(4) . .
C10 C24 N3 C25 -133.6(3) . .
O4 C23 O3 Cd1 -8.1(3) . 2_666
C20 C23 O3 Cd1 169.9(2) . 2_666
O3 C23 O4 Cd1 9.0(3) . 2_666
C20 C23 O4 Cd1 -169.0(2) . 2_666
O6 C30 O5 Cd1 -7.9(3) . .
C27 C30 O5 Cd1 171.2(2) . .
O5 C30 O6 Cd1 8.4(3) . .
C27 C30 O6 Cd1 -170.8(2) . .
O9 C31 O8 Cd1 10.5(3) . .
C32 C31 O8 Cd1 -170.3(2) . .
O8 C31 O9 Cd1 -10.2(3) . .
C32 C31 O9 Cd1 170.7(2) . .
