#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:46:57 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244624.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_7244624
loop_
_publ_author_name
'Ejarque, Daniel'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Influence of a series of pyridine ligands on the structure and
 photophysical properties of Cd(ii) complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01584B
_journal_year                    2022
_chemical_formula_moiety         'C64 H56 Cd2 N8 O12, 2(C H4 O)'
_chemical_formula_sum            'C66 H64 Cd2 N8 O14'
_chemical_formula_weight         1418.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                101.718(3)
_cell_angle_beta                 106.897(3)
_cell_angle_gamma                90.206(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1064(7)
_cell_length_b                   12.4497(10)
_cell_length_c                   14.1999(12)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.34
_cell_volume                     1504.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.596
_diffrn_reflns_theta_min         2.343
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0315
_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)+(0.0328P)²+1.7324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8961
_reflns_number_total             10043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01584b2.cif
_cod_data_source_block           C20ZB153_0m_a
_cod_database_code               7244624
_shelx_shelxl_version_number     2018/3
_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.
;
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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.17829(2) 0.59003(2) 0.50477(2) 0.01212(4) Uani 1 1 d . U . . .
O1 O 0.34663(15) 0.49502(11) 0.62474(11) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.09899(15) 0.44640(11) 0.56760(10) 0.0154(2) Uani 1 1 d . U . . .
O3 O 0.18561(17) 0.10825(12) 0.59370(12) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.26999(16) 0.47156(11) 0.38574(10) 0.0168(2) Uani 1 1 d . U . . .
O5 O 0.15290(16) 0.61651(12) 0.34013(10) 0.0182(3) Uani 1 1 d . U . . .
O6 O 0.2127(2) 0.28313(14) 0.10783(14) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.12588(18) 0.27656(13) 0.66521(12) 0.0153(3) Uani 1 1 d . . . . .
H1N H 0.059639 0.312277 0.692119 0.018 Uiso 1 1 calc R U . . .
N2 N 0.37013(18) 0.42296(13) 0.21904(12) 0.0157(3) Uani 1 1 d . . . . .
H2N H 0.465845 0.443847 0.255091 0.019 Uiso 1 1 calc R U . . .
N3 N 0.10954(18) 0.73636(13) 0.60931(12) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.37322(18) 0.73094(13) 0.55721(12) 0.0155(3) Uani 1 1 d . U . . .
C1 C 0.2349(2) 0.43119(14) 0.61748(13) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.2605(2) 0.33500(15) 0.66772(14) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.4060(2) 0.30906(15) 0.70729(15) 0.0176(3) Uani 1 1 d . . . . .
H3 H 0.482045 0.350288 0.693189 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4670(2) 0.22845(16) 0.76813(16) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.6144(3) 0.19484(18) 0.77137(19) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.668156 0.220912 0.731401 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6832(3) 0.1234(2) 0.8327(2) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.782548 0.099959 0.833370 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6071(3) 0.0867(2) 0.8925(2) 0.0428(7) Uani 1 1 d . . . . .
H7 H 0.654265 0.038245 0.934393 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4615(3) 0.1208(2) 0.89121(19) 0.0367(6) Uani 1 1 d . . . . .
H8 H 0.409993 0.096351 0.933125 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3907(3) 0.19073(18) 0.82888(17) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.290477 0.212785 0.827620 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0936(2) 0.16684(15) 0.62284(14) 0.0164(3) Uani 1 1 d . . . . .
C11 C -0.0637(2) 0.12231(17) 0.61793(18) 0.0228(4) Uani 1 1 d . . . . .
H11A H -0.135551 0.180700 0.611785 0.034 Uiso 1 1 calc R U . . .
H11B H -0.057248 0.096064 0.679479 0.034 Uiso 1 1 calc R U . . .
H11C H -0.100212 0.061291 0.559352 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2235(2) 0.53079(15) 0.32187(13) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.2574(2) 0.50107(15) 0.22287(13) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.1861(2) 0.55146(16) 0.14876(14) 0.0166(3) Uani 1 1 d . . . . .
H14 H 0.110068 0.597947 0.164209 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2021(2) 0.54915(17) 0.04885(14) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.1185(3) 0.6226(2) -0.00424(16) 0.0254(4) Uani 1 1 d . . . . .
H16 H 0.052623 0.668505 0.024494 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1291(3) 0.6304(2) -0.09814(18) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.070835 0.681174 -0.133013 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2242(3) 0.5644(2) -0.14081(16) 0.0295(5) Uani 1 1 d . . . . .
H18 H 0.233140 0.570270 -0.204611 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3060(4) 0.4900(3) -0.0902(2) 0.0420(7) Uani 1 1 d . . . . .
H19 H 0.370236 0.443617 -0.119998 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2961(3) 0.4818(2) 0.00408(19) 0.0369(6) Uani 1 1 d . . . . .
H20 H 0.353595 0.430154 0.038061 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3407(2) 0.31902(17) 0.16400(15) 0.0200(4) Uani 1 1 d . . . . .
C22 C 0.4785(3) 0.25094(18) 0.17299(17) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.452389 0.178538 0.183093 0.039 Uiso 1 1 calc R U . . .
H22B H 0.563944 0.287960 0.230543 0.039 Uiso 1 1 calc R U . . .
H22C H 0.508858 0.242004 0.111193 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0104(2) 0.72966(16) 0.64537(15) 0.0188(4) Uani 1 1 d . . . . .
H23 H -0.079967 0.666283 0.618852 0.023 Uiso 1 1 calc R U . . .
C24 C -0.0369(2) 0.81140(17) 0.71968(16) 0.0209(4) Uani 1 1 d . . . . .
H24 H -0.121973 0.803806 0.744362 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0633(3) 0.90433(17) 0.75711(16) 0.0226(4) Uani 1 1 d . . . . .
H25 H 0.048447 0.961653 0.808262 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1859(2) 0.91257(16) 0.71885(15) 0.0203(4) Uani 1 1 d . . . . .
H26 H 0.254948 0.976242 0.742928 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2069(2) 0.82698(14) 0.64498(14) 0.0142(3) Uani 1 1 d . . . . .
C28 C 0.3418(2) 0.82844(15) 0.60595(14) 0.0144(3) Uani 1 1 d . . . . .
C29 C 0.4323(2) 0.92414(16) 0.62085(16) 0.0201(4) Uani 1 1 d . . . . .
H29 H 0.407206 0.992617 0.654081 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5604(2) 0.91730(18) 0.58598(17) 0.0233(4) Uani 1 1 d . . . . .
H30 H 0.624026 0.981532 0.595204 0.028 Uiso 1 1 calc R U . . .
C31 C 0.5950(2) 0.81689(18) 0.53788(17) 0.0227(4) Uani 1 1 d . . . . .
H31 H 0.682811 0.810629 0.514364 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4973(2) 0.72505(17) 0.52483(16) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.519949 0.655678 0.491660 0.024 Uiso 1 1 calc R U . . .
O1W O 0.1108(13) 0.1042(8) -0.0421(7) 0.144(3) Uani 0.75 1 d D . P A -1
H1WO H 0.142485 0.169655 -0.014172 0.216 Uiso 0.75 1 calc R U P A -1
C1W C 0.0267(13) 0.0623(8) 0.0137(8) 0.144(3) Uani 0.75 1 d D . P A -1
H1WA H -0.010216 0.123479 0.054221 0.173 Uiso 0.75 1 calc R U P A -1
H1WB H 0.093368 0.019963 0.058136 0.173 Uiso 0.75 1 calc R U P A -1
H1WC H -0.061312 0.014565 -0.032731 0.173 Uiso 0.75 1 calc R U P A -1
O1W' O 0.0927(11) 0.1718(7) -0.0998(6) 0.0447(17) Uani 0.25 1 d D . P B -2
H1W' H 0.129962 0.233808 -0.064432 0.067 Uiso 0.25 1 calc R U P B -2
C1W' C 0.112(3) 0.0923(13) -0.0362(13) 0.0447(17) Uani 0.25 1 d D . P B -2
H1WD H 0.028027 0.095681 -0.005543 0.067 Uiso 0.25 1 calc R U P B -2
H1WE H 0.210568 0.109178 0.016941 0.067 Uiso 0.25 1 calc R U P B -2
H1WF H 0.110174 0.018359 -0.076849 0.067 Uiso 0.25 1 calc R U P B -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'
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
_geom_angle_publ_flag
N3 Cd1 N4 71.16(6) . . ?
N3 Cd1 O2 98.42(5) . . ?
N4 Cd1 O2 138.10(5) . . ?
N3 Cd1 O4 167.51(5) . . ?
N4 Cd1 O4 98.81(5) . . ?
O2 Cd1 O4 94.04(5) . . ?
N3 Cd1 O5 114.55(5) . . ?
N4 Cd1 O5 85.18(5) . . ?
O2 Cd1 O5 133.63(5) . . ?
O4 Cd1 O5 55.84(5) . . ?
N3 Cd1 O2 83.24(5) . 2_566 ?
N4 Cd1 O2 142.45(5) . 2_566 ?
O2 Cd1 O2 71.17(5) . 2_566 ?
O4 Cd1 O2 101.77(5) . 2_566 ?
O5 Cd1 O2 80.96(5) . 2_566 ?
N3 Cd1 O1 102.49(5) . . ?
N4 Cd1 O1 87.25(5) . . ?
O2 Cd1 O1 54.58(4) . . ?
O4 Cd1 O1 84.00(5) . . ?
O5 Cd1 O1 137.18(5) . . ?
O2 Cd1 O1 125.75(4) 2_566 . ?
N3 Cd1 C12 141.93(6) . . ?
N4 Cd1 C12 91.89(5) . . ?
O2 Cd1 C12 115.71(5) . . ?
O4 Cd1 C12 27.86(5) . . ?
O5 Cd1 C12 27.98(5) . . ?
O2 Cd1 C12 91.90(5) 2_566 . ?
O1 Cd1 C12 110.68(5) . . ?
N3 Cd1 C1 103.48(5) . . ?
N4 Cd1 C1 113.51(6) . . ?
O2 Cd1 C1 27.48(5) . . ?
O4 Cd1 C1 87.20(5) . . ?
O5 Cd1 C1 141.53(5) . . ?
O2 Cd1 C1 98.62(5) 2_566 . ?
O1 Cd1 C1 27.20(5) . . ?
C12 Cd1 C1 114.57(5) . . ?
C1 O1 Cd1 90.08(11) . . ?
C1 O2 Cd1 93.91(11) . . ?
C1 O2 Cd1 157.08(12) . 2_566 ?
Cd1 O2 Cd1 108.83(5) . 2_566 ?
C12 O4 Cd1 91.55(11) . . ?
C12 O5 Cd1 90.65(11) . . ?
C10 N1 C2 123.02(16) . . ?
C10 N1 H1N 118.5 . . ?
C2 N1 H1N 118.5 . . ?
C21 N2 C13 124.62(16) . . ?
C21 N2 H2N 117.7 . . ?
C13 N2 H2N 117.7 . . ?
C23 N3 C27 119.05(16) . . ?
C23 N3 Cd1 123.10(13) . . ?
C27 N3 Cd1 117.29(12) . . ?
C32 N4 C28 119.23(17) . . ?
C32 N4 Cd1 122.92(13) . . ?
C28 N4 Cd1 116.56(12) . . ?
O1 C1 O2 120.99(17) . . ?
O1 C1 C2 120.11(16) . . ?
O2 C1 C2 118.90(16) . . ?
O1 C1 Cd1 62.72(10) . . ?
O2 C1 Cd1 58.61(9) . . ?
C2 C1 Cd1 173.41(12) . . ?
C3 C2 N1 125.78(17) . . ?
C3 C2 C1 118.75(17) . . ?
N1 C2 C1 115.42(15) . . ?
C2 C3 C4 131.15(19) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 H3 114.4 . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C3 117.7(2) . . ?
C9 C4 C3 123.3(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O3 C10 N1 122.97(18) . . ?
O3 C10 C11 122.15(18) . . ?
N1 C10 C11 114.85(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 121.94(17) . . ?
O4 C12 C13 119.05(16) . . ?
O5 C12 C13 118.98(16) . . ?
O4 C12 Cd1 60.59(9) . . ?
O5 C12 Cd1 61.36(9) . . ?
C13 C12 Cd1 176.79(13) . . ?
C14 C13 N2 126.03(17) . . ?
C14 C13 C12 119.00(17) . . ?
N2 C13 C12 114.92(16) . . ?
C13 C14 C15 132.80(18) . . ?
C13 C14 H14 113.6 . . ?
C15 C14 H14 113.6 . . ?
C16 C15 C20 117.90(19) . . ?
C16 C15 C14 116.51(18) . . ?
C20 C15 C14 125.57(19) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O6 C21 N2 122.91(19) . . ?
O6 C21 C22 122.00(19) . . ?
N2 C21 C22 115.04(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.70(18) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.51(19) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119.03(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.60(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N3 C27 C26 121.09(17) . . ?
N3 C27 C28 117.02(16) . . ?
C26 C27 C28 121.80(16) . . ?
N4 C28 C29 121.84(17) . . ?
N4 C28 C27 115.97(16) . . ?
C29 C28 C27 122.18(17) . . ?
C30 C29 C28 118.45(19) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 119.87(19) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 118.12(19) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N4 C32 C31 122.45(19) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C1W O1W H1WO 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C1W' O1W' H1W' 109.5 . . ?
O1W' C1W' H1WD 109.5 . . ?
O1W' C1W' H1WE 109.5 . . ?
H1WD C1W' H1WE 109.5 . . ?
O1W' C1W' H1WF 109.5 . . ?
H1WD C1W' H1WF 109.5 . . ?
H1WE C1W' H1WF 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.3162(16) . ?
Cd1 N4 2.3370(16) . ?
Cd1 O2 2.3512(13) . ?
Cd1 O4 2.3550(13) . ?
Cd1 O5 2.3720(14) . ?
Cd1 O2 2.4355(13) 2_566 ?
Cd1 O1 2.4423(14) . ?
Cd1 C12 2.7024(18) . ?
Cd1 C1 2.7479(18) . ?
O1 C1 1.256(2) . ?
O2 C1 1.271(2) . ?
O3 C10 1.220(2) . ?
O4 C12 1.264(2) . ?
O5 C12 1.268(2) . ?
O6 C21 1.228(3) . ?
N1 C10 1.369(2) . ?
N1 C2 1.411(2) . ?
N1 H1N 0.8800 . ?
N2 C21 1.350(2) . ?
N2 C13 1.422(2) . ?
N2 H2N 0.8800 . ?
N3 C23 1.343(2) . ?
N3 C27 1.347(2) . ?
N4 C32 1.336(2) . ?
N4 C28 1.346(2) . ?
C1 C2 1.500(3) . ?
C2 C3 1.349(3) . ?
C3 C4 1.463(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.500(3) . ?
C13 C14 1.340(3) . ?
C14 C15 1.462(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.488(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O1W C1W 1.415(8) . ?
O1W H1WO 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O1W' C1W' 1.448(9) . ?
O1W' H1W' 0.8400 . ?
C1W' H1WD 0.9800 . ?
C1W' H1WE 0.9800 . ?
C1W' H1WF 0.9800 . ?
