#------------------------------------------------------------------------------
#$Date: 2021-05-31 10:44:55 +0300 (Mon, 31 May 2021) $
#$Revision: 265625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/29/1562984.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_1562984
loop_
_publ_author_name
'Jiang, Xian-Rong'
'Yuan, Hong-Yan'
'Feng, Yun-Long'
_publ_section_title
;
 Five new Zn(II) and Cd(II) coordination polymers constructed by
 3,5-bis-oxyacetate-benzoic acid: Syntheses, crystal structures, network
 topologies and luminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              181
_journal_page_last               190
_journal_paper_doi               10.1016/j.jssc.2012.03.002
_journal_volume                  191
_journal_year                    2012
_chemical_formula_sum            'C21 H27 Cd2 Cl N4 O11'
_chemical_formula_weight         771.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.359(9)
_cell_angle_beta                 94.496(10)
_cell_angle_gamma                114.813(8)
_cell_formula_units_Z            2
_cell_length_a                   10.849(2)
_cell_length_b                   11.573(2)
_cell_length_c                   11.698(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.95
_cell_volume                     1319.4(4)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20074
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  .843
_exptl_absorpt_correction_T_min  .743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          .181
_exptl_crystal_size_mid          .139
_exptl_crystal_size_min          .096
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_gt           0.0403
_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)+(0.0540P)²+5.0743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                5284
_reflns_number_total             6030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-191-181.CIF
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562984
_refine_ls_r_factor_ref          0.0464
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.53681(3) 0.55596(3) 0.25061(3) 0.02927(10) Uani 1 1 d . . .
Cd2 Cd 0.40673(4) 0.17700(3) 0.40695(3) 0.03402(11) Uani 1 1 d . . .
Cl1 Cl 0.56731(18) 0.42894(14) 0.40501(13) 0.0592(4) Uani 1 1 d . . .
O1 O 0.2987(4) 0.5138(4) 0.2224(3) 0.0512(10) Uani 1 1 d . . .
O1W O 0.4904(4) 0.3757(3) 0.1230(3) 0.0433(8) Uani 1 1 d D . .
H1WA H 0.543(5) 0.384(5) 0.071(4) 0.052 Uiso 1 1 d D . .
H1WB H 0.494(6) 0.313(4) 0.152(4) 0.052 Uiso 1 1 d D . .
O2 O 0.4215(3) 0.6076(3) 0.0878(3) 0.0351(7) Uani 1 1 d . . .
O2W O 0.6194(4) 0.1784(4) 0.4211(3) 0.0476(9) Uani 1 1 d D . .
H2WA H 0.654(6) 0.198(5) 0.491(2) 0.057 Uiso 1 1 d D . .
H2WB H 0.618(6) 0.105(3) 0.409(5) 0.057 Uiso 1 1 d D . .
O3W O 0.2489(5) 0.7274(5) 0.3608(4) 0.0626(11) Uani 1 1 d D . .
H3WA H 0.290(6) 0.800(3) 0.334(6) 0.075 Uiso 1 1 d D . .
H3WB H 0.300(6) 0.692(5) 0.334(6) 0.075 Uiso 1 1 d D . .
O3 O 0.3610(4) 1.0581(3) -0.4351(3) 0.0384(8) Uani 1 1 d . . .
O4 O 0.4384(4) 1.2600(3) -0.3669(3) 0.0386(8) Uani 1 1 d . . .
O5 O 0.3992(4) 1.1425(3) 0.2028(3) 0.0360(7) Uani 1 1 d . . .
O6 O 0.3234(4) 0.9671(3) 0.2870(3) 0.0373(7) Uani 1 1 d . . .
O7 O 0.2042(3) 0.6114(3) -0.0435(3) 0.0333(7) Uani 1 1 d . . .
O8 O 0.3466(3) 0.9791(3) -0.2282(2) 0.0319(7) Uani 1 1 d . . .
N1 N 0.7401(4) 0.6664(4) 0.1853(4) 0.0360(8) Uani 1 1 d . . .
N2 N 0.8940(4) 0.7676(4) 0.0733(4) 0.0341(8) Uani 1 1 d . . .
N3 N 0.2051(5) 0.1920(4) 0.3933(4) 0.0418(9) Uani 1 1 d . . .
N4 N 0.0617(5) 0.2804(5) 0.3867(4) 0.0474(10) Uani 1 1 d . . .
C1 C 0.3100(5) 0.5582(4) 0.1273(4) 0.0306(9) Uani 1 1 d . . .
C2 C 0.1803(5) 0.5470(4) 0.0576(4) 0.0324(9) Uani 1 1 d . . .
H2A H 0.1205 0.4570 0.0348 0.039 Uiso 1 1 calc R . .
H2B H 0.1331 0.5822 0.1066 0.039 Uiso 1 1 calc R . .
C3 C 0.2558(4) 0.7419(4) -0.0286(3) 0.0245(8) Uani 1 1 d . . .
C4 C 0.2801(4) 0.8142(4) 0.0775(3) 0.0249(8) Uani 1 1 d . . .
H4A H 0.2651 0.7749 0.1447 0.030 Uiso 1 1 calc R . .
C5 C 0.3272(4) 0.9463(4) 0.0821(3) 0.0233(7) Uani 1 1 d . . .
C6 C 0.3515(4) 1.0234(4) 0.1981(3) 0.0251(8) Uani 1 1 d . . .
C7 C 0.3488(4) 1.0056(4) -0.0185(3) 0.0237(8) Uani 1 1 d . . .
H7A H 0.3781 1.0938 -0.0152 0.028 Uiso 1 1 calc R . .
C8 C 0.2813(4) 0.8003(4) -0.1296(3) 0.0258(8) Uani 1 1 d . . .
H8A H 0.2683 0.7515 -0.2002 0.031 Uiso 1 1 calc R . .
C9 C 0.3261(4) 0.9318(4) -0.1235(3) 0.0247(8) Uani 1 1 d . . .
C10 C 0.3780(5) 1.1101(4) -0.2303(3) 0.0309(9) Uani 1 1 d . . .
H10A H 0.4627 1.1620 -0.1809 0.037 Uiso 1 1 calc R . .
H10B H 0.3058 1.1282 -0.2013 0.037 Uiso 1 1 calc R . .
C11 C 0.3926(4) 1.1435(4) -0.3531(3) 0.0275(8) Uani 1 1 d . . .
C12 C 0.7610(5) 0.6966(4) 0.0797(4) 0.0341(9) Uani 1 1 d . . .
H12A H 0.6924 0.6717 0.0179 0.041 Uiso 1 1 calc R . .
C13 C 0.8663(5) 0.7216(5) 0.2504(5) 0.0449(12) Uani 1 1 d . . .
H13A H 0.8832 0.7168 0.3286 0.054 Uiso 1 1 calc R . .
C14 C 0.9620(5) 0.7842(5) 0.1815(5) 0.0463(12) Uani 1 1 d . . .
H14A H 1.0557 0.8295 0.2035 0.056 Uiso 1 1 calc R . .
C15 C 0.9521(5) 0.8176(5) -0.0321(4) 0.0395(11) Uani 1 1 d . . .
H15A H 0.8977 0.7572 -0.0986 0.047 Uiso 1 1 calc R . .
H15B H 1.0441 0.8234 -0.0290 0.047 Uiso 1 1 calc R . .
C16 C 0.9571(5) 0.9481(5) -0.0487(4) 0.0390(10) Uani 1 1 d . . .
H16A H 0.9939 0.9732 -0.1205 0.047 Uiso 1 1 calc R . .
H16B H 0.8646 0.9413 -0.0557 0.047 Uiso 1 1 calc R . .
C17 C 0.1915(6) 0.2994(5) 0.3895(5) 0.0465(12) Uani 1 1 d . . .
H17A H 0.2641 0.3792 0.3887 0.056 Uiso 1 1 calc R . .
C18 C 0.0757(8) 0.1007(6) 0.3926(7) 0.0693(19) Uani 1 1 d . . .
H18A H 0.0519 0.0138 0.3944 0.083 Uiso 1 1 calc R . .
C19 C -0.0136(7) 0.1543(7) 0.3887(8) 0.075(2) Uani 1 1 d . . .
H19A H -0.1081 0.1124 0.3876 0.090 Uiso 1 1 calc R . .
C20 C 0.0129(7) 0.3811(7) 0.3852(6) 0.0607(16) Uani 1 1 d . . .
H20A H -0.0827 0.3428 0.3529 0.073 Uiso 1 1 calc R . .
H20B H 0.0640 0.4427 0.3351 0.073 Uiso 1 1 calc R . .
C21 C 0.0272(6) 0.4492(6) 0.5011(5) 0.0515(14) Uani 1 1 d . . .
H21A H 0.1230 0.4896 0.5326 0.062 Uiso 1 1 calc R . .
H21B H -0.0220 0.3875 0.5518 0.062 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 O1W 92.00(14) . .
N1 Cd1 O4 90.73(13) . 2_675
O1W Cd1 O4 173.11(13) . 2_675
N1 Cd1 O1 142.45(13) . .
O1W Cd1 O1 89.76(15) . .
O4 Cd1 O1 84.23(14) 2_675 .
N1 Cd1 O2 89.46(13) . .
O1W Cd1 O2 81.86(12) . .
O4 Cd1 O2 91.84(11) 2_675 .
O1 Cd1 O2 53.71(11) . .
N1 Cd1 Cl1 109.60(11) . .
O1W Cd1 Cl1 85.92(9) . .
O4 Cd1 Cl1 99.12(9) 2_675 .
O1 Cd1 Cl1 107.93(9) . .
O2 Cd1 Cl1 157.71(9) . .
N1 Cd1 C1 116.08(14) . .
O1W Cd1 C1 84.44(13) . .
O4 Cd1 C1 88.68(13) 2_675 .
O1 Cd1 C1 26.96(12) . .
O2 Cd1 C1 26.77(12) . .
Cl1 Cd1 C1 133.52(10) . .
N3 Cd2 O2W 175.63(15) . .
N3 Cd2 O3 94.39(14) . 1_546
O2W Cd2 O3 88.29(14) . 1_546
N3 Cd2 O5 92.72(14) . 1_545
O2W Cd2 O5 87.49(13) . 1_545
O3 Cd2 O5 139.17(11) 1_546 1_545
N3 Cd2 O6 96.65(14) . 1_545
O2W Cd2 O6 86.98(13) . 1_545
O3 Cd2 O6 85.66(10) 1_546 1_545
O5 Cd2 O6 53.56(10) 1_545 1_545
N3 Cd2 O4 87.31(14) . 1_546
O2W Cd2 O4 91.72(13) . 1_546
O3 Cd2 O4 50.82(10) 1_546 1_546
O5 Cd2 O4 169.89(10) 1_545 1_546
O6 Cd2 O4 136.47(10) 1_545 1_546
N3 Cd2 Cl1 96.56(12) . .
O2W Cd2 Cl1 79.07(10) . .
O3 Cd2 Cl1 128.77(9) 1_546 .
O5 Cd2 Cl1 90.06(8) 1_545 .
O6 Cd2 Cl1 141.72(8) 1_545 .
O4 Cd2 Cl1 79.91(8) 1_546 .
N3 Cd2 C6 95.61(14) . 1_545
O2W Cd2 C6 86.52(13) . 1_545
O3 Cd2 C6 112.58(11) 1_546 1_545
O5 Cd2 C6 26.60(11) 1_545 1_545
O6 Cd2 C6 26.97(11) 1_545 1_545
O4 Cd2 C6 163.38(11) 1_546 1_545
Cl1 Cd2 C6 115.85(9) . 1_545
Cd1 Cl1 Cd2 123.54(7) . .
C1 O1 Cd1 92.5(3) . .
Cd1 O1W H1WA 117(4) . .
Cd1 O1W H1WB 116(4) . .
H1WA O1W H1WB 100(3) . .
C1 O2 Cd1 91.0(3) . .
Cd2 O2W H2WA 108(4) . .
Cd2 O2W H2WB 114(4) . .
H2WA O2W H2WB 100(3) . .
H3WA O3W H3WB 97(3) . .
C11 O3 Cd2 101.8(3) . 1_564
C11 O4 Cd1 133.6(3) . 2_675
C11 O4 Cd2 85.1(2) . 1_564
Cd1 O4 Cd2 138.32(13) 2_675 1_564
C6 O5 Cd2 94.6(2) . 1_565
C6 O6 Cd2 89.9(2) . 1_565
C3 O7 C2 117.5(3) . .
C9 O8 C10 117.4(3) . .
C12 N1 C13 106.3(4) . .
C12 N1 Cd1 127.3(3) . .
C13 N1 Cd1 126.3(3) . .
C12 N2 C14 107.1(4) . .
C12 N2 C15 125.0(4) . .
C14 N2 C15 127.9(4) . .
C17 N3 C18 104.5(5) . .
C17 N3 Cd2 125.0(4) . .
C18 N3 Cd2 130.5(4) . .
C17 N4 C19 107.3(5) . .
C17 N4 C20 125.3(5) . .
C19 N4 C20 127.3(5) . .
O2 C1 O1 122.6(4) . .
O2 C1 C2 119.7(4) . .
O1 C1 C2 117.6(4) . .
O2 C1 Cd1 62.2(2) . .
O1 C1 Cd1 60.5(3) . .
C2 C1 Cd1 175.1(3) . .
O7 C2 C1 113.8(4) . .
O7 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
O7 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
O7 C3 C4 123.9(4) . .
O7 C3 C8 115.2(3) . .
C4 C3 C8 120.8(4) . .
C3 C4 C5 119.1(4) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C7 120.7(4) . .
C4 C5 C6 118.4(3) . .
C7 C5 C6 120.9(3) . .
O5 C6 O6 121.8(4) . .
O5 C6 C5 118.3(3) . .
O6 C6 C5 119.8(4) . .
O5 C6 Cd2 58.8(2) . 1_565
O6 C6 Cd2 63.1(2) . 1_565
C5 C6 Cd2 176.9(3) . 1_565
C9 C7 C5 119.3(4) . .
C9 C7 H7A 120.3 . .
C5 C7 H7A 120.3 . .
C9 C8 C3 119.2(4) . .
C9 C8 H8A 120.4 . .
C3 C8 H8A 120.4 . .
O8 C9 C8 114.4(3) . .
O8 C9 C7 124.9(4) . .
C8 C9 C7 120.8(4) . .
O8 C10 C11 109.8(3) . .
O8 C10 H10A 109.7 . .
C11 C10 H10A 109.7 . .
O8 C10 H10B 109.7 . .
C11 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O3 C11 O4 122.2(4) . .
O3 C11 C10 120.5(4) . .
O4 C11 C10 117.3(4) . .
N1 C12 N2 111.1(4) . .
N1 C12 H12A 124.4 . .
N2 C12 H12A 124.4 . .
C14 C13 N1 108.7(5) . .
C14 C13 H13A 125.7 . .
N1 C13 H13A 125.7 . .
C13 C14 N2 106.8(5) . .
C13 C14 H14A 126.6 . .
N2 C14 H14A 126.6 . .
N2 C15 C16 113.7(4) . .
N2 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N2 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C16 C16 C15 113.7(5) 2_775 .
C16 C16 H16A 108.8 2_775 .
C15 C16 H16A 108.8 . .
C16 C16 H16B 108.8 2_775 .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N3 C17 N4 112.0(5) . .
N3 C17 H17A 124.0 . .
N4 C17 H17A 124.0 . .
C19 C18 N3 110.2(6) . .
C19 C18 H18A 124.9 . .
N3 C18 H18A 124.9 . .
N4 C19 C18 106.0(6) . .
N4 C19 H19A 127.0 . .
C18 C19 H19A 127.0 . .
N4 C20 C21 113.0(5) . .
N4 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
N4 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 C21 112.5(6) . 2_566
C20 C21 H21A 109.1 . .
C21 C21 H21A 109.1 2_566 .
C20 C21 H21B 109.1 . .
C21 C21 H21B 109.1 2_566 .
H21A C21 H21B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.265(4) .
Cd1 O1W 2.316(4) .
Cd1 O4 2.341(3) 2_675
Cd1 O1 2.409(4) .
Cd1 O2 2.445(3) .
Cd1 Cl1 2.5002(15) .
Cd1 C1 2.764(5) .
Cd2 N3 2.260(4) .
Cd2 O2W 2.294(4) .
Cd2 O3 2.348(3) 1_546
Cd2 O5 2.381(3) 1_545
Cd2 O6 2.476(3) 1_545
Cd2 O4 2.690(3) 1_546
Cd2 Cl1 2.6999(16) .
Cd2 C6 2.776(4) 1_545
O1 C1 1.254(5) .
O1W H1WA 0.850(19) .
O1W H1WB 0.843(19) .
O2 C1 1.245(6) .
O2W H2WA 0.848(19) .
O2W H2WB 0.845(19) .
O3W H3WA 0.87(2) .
O3W H3WB 0.87(2) .
O3 C11 1.239(5) .
O3 Cd2 2.348(3) 1_564
O4 C11 1.255(5) .
O4 Cd1 2.341(3) 2_675
O4 Cd2 2.690(3) 1_564
O5 C6 1.247(5) .
O5 Cd2 2.381(3) 1_565
O6 C6 1.259(5) .
O6 Cd2 2.476(3) 1_565
O7 C3 1.364(5) .
O7 C2 1.428(5) .
O8 C9 1.375(5) .
O8 C10 1.409(5) .
N1 C12 1.319(6) .
N1 C13 1.375(6) .
N2 C12 1.339(6) .
N2 C14 1.372(7) .
N2 C15 1.475(6) .
N3 C17 1.316(6) .
N3 C18 1.356(8) .
N4 C17 1.328(7) .
N4 C19 1.344(8) .
N4 C20 1.470(7) .
C1 C2 1.521(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.384(5) .
C3 C8 1.395(5) .
C4 C5 1.389(5) .
C4 H4A 0.9300 .
C5 C7 1.394(5) .
C5 C6 1.506(5) .
C6 Cd2 2.776(4) 1_565
C7 C9 1.384(5) .
C7 H7A 0.9300 .
C8 C9 1.384(6) .
C8 H8A 0.9300 .
C10 C11 1.518(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 H12A 0.9300 .
C13 C14 1.356(7) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.516(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.515(10) 2_775
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9300 .
C18 C19 1.352(10) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.479(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C21 1.521(10) 2_566
C21 H21A 0.9700 .
C21 H21B 0.9700 .
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
O3W H3WA O6 0.87(2) 1.94(3) 2.773(6) 160(6) .
O3W H3WB O1 0.87(2) 2.35(4) 3.110(7) 145(6) .
O1W H1WA O2 0.850(19) 1.93(3) 2.705(5) 151(5) 2_665
O2W H2WB O3 0.845(19) 2.04(3) 2.849(5) 161(5) 2_665
O2W H2WB O8 0.845(19) 2.39(5) 2.936(5) 123(5) 2_665
O1W H1WB O5 0.843(19) 1.96(3) 2.724(5) 149(5) 1_545
O2W H2WA O3W 0.848(19) 1.89(2) 2.728(6) 169(6) 2_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cd1 Cl1 Cd2 -130.21(12) . . . .
O1W Cd1 Cl1 Cd2 -39.54(12) . . . .
O4 Cd1 Cl1 Cd2 135.72(11) 2_675 . . .
O1 Cd1 Cl1 Cd2 48.88(14) . . . .
O2 Cd1 Cl1 Cd2 17.2(3) . . . .
C1 Cd1 Cl1 Cd2 38.81(16) . . . .
N3 Cd2 Cl1 Cd1 -54.38(13) . . . .
O2W Cd2 Cl1 Cd1 125.79(13) . . . .
O3 Cd2 Cl1 Cd1 -155.40(12) 1_546 . . .
O5 Cd2 Cl1 Cd1 38.36(11) 1_545 . . .
O6 Cd2 Cl1 Cd1 55.14(18) 1_545 . . .
O4 Cd2 Cl1 Cd1 -140.45(11) 1_546 . . .
C6 Cd2 Cl1 Cd1 45.12(13) 1_545 . . .
N1 Cd1 O1 C1 14.8(4) . . . .
O1W Cd1 O1 C1 -78.1(3) . . . .
O4 Cd1 O1 C1 98.5(3) 2_675 . . .
O2 Cd1 O1 C1 1.9(3) . . . .
Cl1 Cd1 O1 C1 -163.8(3) . . . .
N1 Cd1 O2 C1 -174.1(3) . . . .
O1W Cd1 O2 C1 93.8(3) . . . .
O4 Cd1 O2 C1 -83.4(3) 2_675 . . .
O1 Cd1 O2 C1 -1.9(3) . . . .
Cl1 Cd1 O2 C1 36.4(4) . . . .
O1W Cd1 N1 C12 61.4(4) . . . .
O4 Cd1 N1 C12 -112.2(4) 2_675 . . .
O1 Cd1 N1 C12 -30.8(5) . . . .
O2 Cd1 N1 C12 -20.4(4) . . . .
Cl1 Cd1 N1 C12 147.8(4) . . . .
C1 Cd1 N1 C12 -23.3(4) . . . .
O1W Cd1 N1 C13 -122.4(4) . . . .
O4 Cd1 N1 C13 63.9(4) 2_675 . . .
O1 Cd1 N1 C13 145.4(4) . . . .
O2 Cd1 N1 C13 155.7(4) . . . .
Cl1 Cd1 N1 C13 -36.1(4) . . . .
C1 Cd1 N1 C13 152.8(4) . . . .
O2W Cd2 N3 C17 1(2) . . . .
O3 Cd2 N3 C17 128.5(4) 1_546 . . .
O5 Cd2 N3 C17 -91.7(4) 1_545 . . .
O6 Cd2 N3 C17 -145.3(4) 1_545 . . .
O4 Cd2 N3 C17 78.2(4) 1_546 . . .
Cl1 Cd2 N3 C17 -1.3(4) . . . .
C6 Cd2 N3 C17 -118.2(4) 1_545 . . .
O2W Cd2 N3 C18 -175.8(17) . . . .
O3 Cd2 N3 C18 -48.2(6) 1_546 . . .
O5 Cd2 N3 C18 91.6(6) 1_545 . . .
O6 Cd2 N3 C18 38.0(6) 1_545 . . .
O4 Cd2 N3 C18 -98.5(6) 1_546 . . .
Cl1 Cd2 N3 C18 -178.0(6) . . . .
C6 Cd2 N3 C18 65.1(6) 1_545 . . .
Cd1 O2 C1 O1 3.6(5) . . . .
Cd1 O2 C1 C2 -174.9(3) . . . .
Cd1 O1 C1 O2 -3.6(5) . . . .
Cd1 O1 C1 C2 174.9(3) . . . .
N1 Cd1 C1 O2 6.6(3) . . . .
O1W Cd1 C1 O2 -83.0(3) . . . .
O4 Cd1 C1 O2 96.7(3) 2_675 . . .
O1 Cd1 C1 O2 176.5(4) . . . .
Cl1 Cd1 C1 O2 -161.9(2) . . . .
N1 Cd1 C1 O1 -170.0(3) . . . .
O1W Cd1 C1 O1 100.5(3) . . . .
O4 Cd1 C1 O1 -79.8(3) 2_675 . . .
O2 Cd1 C1 O1 -176.5(4) . . . .
Cl1 Cd1 C1 O1 21.5(3) . . . .
N1 Cd1 C1 C2 121(4) . . . .
O1W Cd1 C1 C2 31(4) . . . .
O4 Cd1 C1 C2 -149(4) 2_675 . . .
O1 Cd1 C1 C2 -69(4) . . . .
O2 Cd1 C1 C2 114(4) . . . .
Cl1 Cd1 C1 C2 -48(4) . . . .
C3 O7 C2 C1 -74.9(5) . . . .
O2 C1 C2 O7 -7.5(6) . . . .
O1 C1 C2 O7 173.9(4) . . . .
Cd1 C1 C2 O7 -119(4) . . . .
C2 O7 C3 C4 -3.1(6) . . . .
C2 O7 C3 C8 178.1(4) . . . .
O7 C3 C4 C5 -177.1(4) . . . .
C8 C3 C4 C5 1.6(6) . . . .
C3 C4 C5 C7 0.5(6) . . . .
C3 C4 C5 C6 179.3(4) . . . .
Cd2 O5 C6 O6 1.6(4) 1_565 . . .
Cd2 O5 C6 C5 -178.6(3) 1_565 . . .
Cd2 O6 C6 O5 -1.5(4) 1_565 . . .
Cd2 O6 C6 C5 178.7(3) 1_565 . . .
C4 C5 C6 O5 177.0(4) . . . .
C7 C5 C6 O5 -4.2(6) . . . .
C4 C5 C6 O6 -3.1(6) . . . .
C7 C5 C6 O6 175.7(4) . . . .
C4 C5 C6 Cd2 155(5) . . . 1_565
C7 C5 C6 Cd2 -26(5) . . . 1_565
C4 C5 C7 C9 -1.6(6) . . . .
C6 C5 C7 C9 179.6(4) . . . .
O7 C3 C8 C9 176.2(4) . . . .
C4 C3 C8 C9 -2.6(6) . . . .
C10 O8 C9 C8 173.3(4) . . . .
C10 O8 C9 C7 -7.5(6) . . . .
C3 C8 C9 O8 -179.3(4) . . . .
C3 C8 C9 C7 1.5(6) . . . .
C5 C7 C9 O8 -178.5(4) . . . .
C5 C7 C9 C8 0.6(6) . . . .
C9 O8 C10 C11 -178.3(4) . . . .
Cd2 O3 C11 O4 -1.1(5) 1_564 . . .
Cd2 O3 C11 C10 179.4(3) 1_564 . . .
Cd1 O4 C11 O3 163.5(3) 2_675 . . .
Cd2 O4 C11 O3 0.9(4) 1_564 . . .
Cd1 O4 C11 C10 -16.9(6) 2_675 . . .
Cd2 O4 C11 C10 -179.5(4) 1_564 . . .
O8 C10 C11 O3 8.8(6) . . . .
O8 C10 C11 O4 -170.7(4) . . . .
C13 N1 C12 N2 0.3(5) . . . .
Cd1 N1 C12 N2 177.1(3) . . . .
C14 N2 C12 N1 -0.2(5) . . . .
C15 N2 C12 N1 -179.8(4) . . . .
C12 N1 C13 C14 -0.3(6) . . . .
Cd1 N1 C13 C14 -177.1(4) . . . .
N1 C13 C14 N2 0.2(6) . . . .
C12 N2 C14 C13 0.0(6) . . . .
C15 N2 C14 C13 179.6(5) . . . .
C12 N2 C15 C16 89.1(6) . . . .
C14 N2 C15 C16 -90.4(6) . . . .
N2 C15 C16 C16 60.1(7) . . . 2_775
C18 N3 C17 N4 0.2(7) . . . .
Cd2 N3 C17 N4 -177.2(3) . . . .
C19 N4 C17 N3 -0.1(7) . . . .
C20 N4 C17 N3 178.3(5) . . . .
C17 N3 C18 C19 -0.2(8) . . . .
Cd2 N3 C18 C19 177.0(5) . . . .
C17 N4 C19 C18 0.0(8) . . . .
C20 N4 C19 C18 -178.4(6) . . . .
N3 C18 C19 N4 0.2(9) . . . .
C17 N4 C20 C21 -81.3(8) . . . .
C19 N4 C20 C21 96.9(8) . . . .
N4 C20 C21 C21 -178.5(6) . . . 2_566
