#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:30:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715134.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_7715134
loop_
_publ_author_name
'Fan, Xiao-Fei'
'Fu, Lianshe'
'Cui, Guang-Hua'
_publ_section_title
;
 Three robust Cd(II) coordination polymers as bifunctional luminescent
 probes for efficient detection of pefloxacin and
 Cr₂O₇²⁻ in water.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5051
_journal_page_last               5063
_journal_paper_doi               10.1039/d4dt00128a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 Cd Cl2 N4 O5'
_chemical_formula_sum            'C21 H17 Cd Cl2 N4 O5'
_chemical_formula_weight         588.68
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-11-19 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                117.383(6)
_cell_angle_beta                 95.964(5)
_cell_angle_gamma                102.135(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2243(6)
_cell_length_b                   10.7673(7)
_cell_length_c                   11.6235(7)
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1140
_cell_measurement_theta_min      2.2190
_cell_volume                     1080.78(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00   0.00  368
  2  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00   0.00  368
  3  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00-115.39  368
  4  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  5  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  6  ω    -74.00 100.00   0.50    0.60    --   20.00  54.00-145.68  348
  7  ω    -67.00 -33.00   0.50    0.60    --   20.00  54.00 -60.00   68
  8  ω      3.00  82.00   0.50    0.60    --   20.00  54.00 -60.00  158
  9  ω    -74.00  54.00   0.50    0.60    --   20.00  54.00  30.00  256
 10  ω     59.00 102.00   0.50    0.60    --   20.00  54.00  30.00   86
 11  ω    -32.00   1.00   0.50    0.60    --   20.00  54.00 -54.74   66
 12  ω    -46.00 -21.00   0.50    0.60    --   20.00  54.00-150.00   50
 13  ω    -73.00 110.00   0.50    0.60    --   20.00  54.00 150.00  366
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0648559000
_diffrn_orient_matrix_UB_12      -0.0228344000
_diffrn_orient_matrix_UB_13      0.0121703000
_diffrn_orient_matrix_UB_21      -0.0160392000
_diffrn_orient_matrix_UB_22      -0.0673251000
_diffrn_orient_matrix_UB_23      -0.0603868000
_diffrn_orient_matrix_UB_31      0.0292525000
_diffrn_orient_matrix_UB_32      -0.0310389000
_diffrn_orient_matrix_UB_33      0.0345630000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30882
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0381
_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)+(0.0557P)²+0.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5443
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00128a2.cif
_cod_data_source_block           fxf-39
_cod_depositor_comments
'Adding full bibliography for 7715134--7715136.cif.'
_cod_original_cell_volume        1080.78(13)
_cod_database_code               7715134
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cl1 Cd1'
_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_max   0.800
_shelx_estimated_absorpt_t_min   0.754
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Rotating group:
 O5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C12(H12), C20(H20), C1(H1), C7(H7), C3(H3), C2(H2a)
3.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.655
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 0.25016(2) 0.75441(2) 0.54543(2) 0.02422(7) Uani 1 1 d . . . . .
Cl1 Cl -0.21304(8) 0.44895(11) 0.15755(7) 0.0463(2) Uani 1 1 d . . . . .
Cl2 Cl -0.11183(11) 1.00178(12) 0.74226(9) 0.0565(2) Uani 1 1 d . . . . .
O5 O 0.1697(2) 0.5207(2) 0.5378(2) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.095334 0.468920 0.477722 0.051 Uiso 1 1 d R U . . .
O2 O 0.0364(2) 0.6629(3) 0.3706(2) 0.0424(6) Uani 1 1 d . . . . .
O3 O 0.1726(3) 0.8510(2) 0.7294(2) 0.0432(6) Uani 1 1 d . . . . .
N3 N 0.6356(2) 0.7873(3) 0.3885(2) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.2353(2) 0.6533(3) 0.3206(2) 0.0462(6) Uani 1 1 d . . . . .
N1 N 0.4647(2) 0.7349(3) 0.5957(2) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.7062(3) 1.0106(3) 0.4203(2) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.6458(2) 0.6500(3) 0.5803(3) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.708166 0.612656 0.546219 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1342(3) 0.5788(3) 0.0610(3) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.225963 0.632688 0.101025 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0896(3) 0.4818(3) 0.0751(3) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.0472(3) 0.5620(3) 0.1399(2) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.6288(3) 0.6899(3) 0.7076(3) 0.0287(5) Uani 1 1 d . . . . .
C13 C 0.5144(3) 0.7422(3) 0.7165(3) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.4679(3) 0.7915(3) 0.8340(3) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.391330 0.826044 0.840552 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0803(3) 0.9105(3) 0.9977(3) 0.0362(7) Uani 1 1 d . . . . .
H20 H 0.134045 0.850499 0.996842 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5481(3) 0.6795(3) 0.5188(3) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.0317(3) 0.9096(3) 0.8811(3) 0.0318(6) Uani 1 1 d . . . . .
C21 C -0.0487(3) 0.9995(3) 0.8852(3) 0.0335(6) Uani 1 1 d . . . . .
C11 C 0.5379(3) 0.7881(3) 0.9407(3) 0.0350(6) Uani 1 1 d . . . . .
C1 C 0.7761(3) 0.8209(3) 0.4037(3) 0.0301(6) Uani 1 1 d . . . . .
H1 H 0.831199 0.761593 0.401616 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7001(3) 0.6850(4) 0.8131(3) 0.0371(7) Uani 1 1 d . . . . .
H7 H 0.776164 0.649768 0.805528 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5448(3) 0.6587(3) 0.3818(3) 0.0286(5) Uani 1 1 d . . . . .
H4A H 0.573763 0.573301 0.329285 0.034 Uiso 1 1 calc R U . . .
H4B H 0.451589 0.642203 0.338452 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1077(3) 0.6303(3) 0.2876(3) 0.0286(5) Uani 1 1 d . . . . .
C3 C 0.5987(3) 0.9050(3) 0.3999(3) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.508910 0.910614 0.394071 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6545(3) 0.7342(3) 0.9298(3) 0.0366(7) Uani 1 1 d . . . . .
C18 C 0.0659(3) 0.8060(4) 0.7546(3) 0.0387(7) Uani 1 1 d . . . . .
O4 O -0.0083(4) 0.6779(4) 0.6945(4) 0.1054(15) Uani 1 1 d . U . . .
C10 C 0.4906(4) 0.8417(4) 1.0685(3) 0.0495(9) Uani 1 1 d . . . . .
H10A H 0.562522 0.922652 1.139177 0.074 Uiso 1 1 calc R U . . .
H10B H 0.468429 0.764123 1.089156 0.074 Uiso 1 1 calc R U . . .
H10C H 0.410529 0.872510 1.059068 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8175(3) 0.9578(4) 0.4224(3) 0.0336(6) Uani 1 1 d . . . . .
H2A H 0.907947 1.008988 0.434790 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7303(4) 0.7332(5) 1.0479(4) 0.0572(11) Uani 1 1 d . . . . .
H8A H 0.755556 0.829336 1.124373 0.086 Uiso 1 1 calc R U . . .
H8B H 0.811717 0.704559 1.028429 0.086 Uiso 1 1 calc R U . . .
H8C H 0.671934 0.665124 1.065938 0.086 Uiso 1 1 calc 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'
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
_geom_angle_publ_flag
O5 Cd1 O2 84.83(8) . . ?
O5 Cd1 C14 89.70(8) . . ?
O2 Cd1 C14 26.84(8) . . ?
O3 Cd1 O5 86.83(8) . . ?
O3 Cd1 O2 101.10(9) . . ?
O3 Cd1 O1 154.66(10) . . ?
O3 Cd1 N1 109.93(9) . . ?
O3 Cd1 N4 82.04(9) . 2_676 ?
O3 Cd1 C14 127.80(9) . . ?
O1 Cd1 O5 94.80(9) . . ?
O1 Cd1 O2 54.06(8) . . ?
O1 Cd1 N4 93.38(10) . 2_676 ?
O1 Cd1 C14 27.22(8) . . ?
N1 Cd1 O5 84.50(8) . . ?
N1 Cd1 O2 146.47(8) . . ?
N1 Cd1 O1 95.38(8) . . ?
N1 Cd1 N4 103.44(8) . 2_676 ?
N1 Cd1 C14 121.53(8) . . ?
N4 Cd1 O5 168.02(8) 2_676 . ?
N4 Cd1 O2 92.92(9) 2_676 . ?
N4 Cd1 C14 93.59(9) 2_676 . ?
Cd1 O5 H5 109.5 . . ?
C14 O2 Cd1 87.61(17) . . ?
C18 O3 Cd1 130.2(2) . . ?
C1 N3 C4 126.9(2) . . ?
C3 N3 C1 107.3(2) . . ?
C3 N3 C4 125.3(2) . . ?
C14 O1 Cd1 96.21(17) . . ?
C13 N1 Cd1 121.31(17) . . ?
C5 N1 Cd1 131.41(18) . . ?
C5 N1 C13 104.9(2) . . ?
C3 N4 Cd1 137.3(2) . 2_676 ?
C3 N4 C2 105.6(2) . . ?
C2 N4 Cd1 117.08(19) . 2_676 ?
C6 N2 H2 125.8 . . ?
C5 N2 H2 125.8 . . ?
C5 N2 C6 108.3(2) . . ?
C17 C16 H16 118.8 2_565 . ?
C17 C16 C15 122.4(2) 2_565 . ?
C15 C16 H16 118.8 . . ?
C16 C17 Cl1 115.9(2) 2_565 . ?
C16 C17 C15 121.2(2) 2_565 . ?
C15 C17 Cl1 122.9(2) . . ?
C16 C15 C17 116.4(2) . . ?
C16 C15 C14 118.0(2) . . ?
C17 C15 C14 125.6(2) . . ?
N2 C6 C13 105.1(2) . . ?
N2 C6 C7 132.8(3) . . ?
C7 C6 C13 122.1(3) . . ?
C6 C13 N1 109.4(2) . . ?
C6 C13 C12 120.1(3) . . ?
C12 C13 N1 130.6(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 2_577 . ?
C21 C20 C19 120.0(3) 2_577 . ?
N1 C5 N2 112.3(2) . . ?
N1 C5 C4 126.2(2) . . ?
N2 C5 C4 121.4(2) . . ?
C20 C19 C18 118.0(3) . . ?
C21 C19 C20 118.7(3) . . ?
C21 C19 C18 123.2(3) . . ?
C20 C21 Cl2 118.4(3) 2_577 . ?
C20 C21 C19 121.2(3) 2_577 . ?
C19 C21 Cl2 120.4(2) . . ?
C12 C11 C9 120.4(3) . . ?
C12 C11 C10 119.7(3) . . ?
C9 C11 C10 119.9(3) . . ?
N3 C1 H1 127.1 . . ?
C2 C1 N3 105.8(3) . . ?
C2 C1 H1 127.1 . . ?
C6 C7 H7 121.0 . . ?
C9 C7 C6 118.0(3) . . ?
C9 C7 H7 121.0 . . ?
N3 C4 C5 110.4(2) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C14 Cd1 65.55(15) . . ?
O2 C14 O1 122.1(3) . . ?
O2 C14 C15 122.1(3) . . ?
O1 C14 Cd1 56.57(14) . . ?
O1 C14 C15 115.8(2) . . ?
C15 C14 Cd1 172.4(2) . . ?
N3 C3 H3 124.4 . . ?
N4 C3 N3 111.2(2) . . ?
N4 C3 H3 124.4 . . ?
C11 C9 C8 119.5(3) . . ?
C7 C9 C11 120.7(3) . . ?
C7 C9 C8 119.8(3) . . ?
O3 C18 C19 117.3(3) . . ?
O3 C18 O4 125.3(3) . . ?
O4 C18 C19 116.8(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C2 H2A 124.9 . . ?
C1 C2 N4 110.2(3) . . ?
C1 C2 H2A 124.9 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 O5 2.435(2) . ?
Cd1 O2 2.492(2) . ?
Cd1 O3 2.222(2) . ?
Cd1 O1 2.296(2) . ?
Cd1 N1 2.289(2) . ?
Cd1 N4 2.306(2) 2_676 ?
Cd1 C14 2.735(3) . ?
Cl1 C17 1.735(3) . ?
Cl2 C21 1.732(3) . ?
O5 H5 0.8540 . ?
O2 C14 1.236(4) . ?
O3 C18 1.219(4) . ?
N3 C1 1.377(3) . ?
N3 C4 1.460(3) . ?
N3 C3 1.351(4) . ?
O1 C14 1.258(4) . ?
N1 C13 1.403(3) . ?
N1 C5 1.328(3) . ?
N4 C3 1.316(4) . ?
N4 C2 1.377(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.380(4) . ?
N2 C5 1.343(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(3) 2_565 ?
C16 C15 1.386(4) . ?
C17 C15 1.395(4) . ?
C15 C14 1.516(3) . ?
C6 C13 1.395(4) . ?
C6 C7 1.387(4) . ?
C13 C12 1.395(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(4) . ?
C20 C21 1.381(4) 2_577 ?
C5 C4 1.498(4) . ?
C19 C21 1.384(5) . ?
C19 C18 1.513(4) . ?
C11 C9 1.424(5) . ?
C11 C10 1.501(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.383(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C9 C8 1.510(4) . ?
C18 O4 1.237(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 H2A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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
_geom_torsion_publ_flag
Cd1 O2 C14 O1 -0.2(3) . . . . ?
Cd1 O2 C14 C15 -179.3(3) . . . . ?
Cd1 O3 C18 C19 -169.9(2) . . . . ?
Cd1 O3 C18 O4 19.5(7) . . . . ?
Cd1 O1 C14 O2 0.2(3) . . . . ?
Cd1 O1 C14 C15 179.4(2) . . . . ?
Cd1 N1 C13 C6 164.52(17) . . . . ?
Cd1 N1 C13 C12 -15.7(4) . . . . ?
Cd1 N1 C5 N2 -161.69(18) . . . . ?
Cd1 N1 C5 C4 22.1(4) . . . . ?
Cd1 N4 C3 N3 -178.76(19) 2_676 . . . ?
Cd1 N4 C2 C1 178.7(2) 2_676 . . . ?
Cl1 C17 C15 C16 179.7(2) . . . . ?
Cl1 C17 C15 C14 0.2(4) . . . . ?
N3 C1 C2 N4 0.5(3) . . . . ?
N1 C13 C12 C11 -179.3(3) . . . . ?
N1 C5 C4 N3 91.3(3) . . . . ?
N2 C6 C13 N1 -0.6(3) . . . . ?
N2 C6 C13 C12 179.6(2) . . . . ?
N2 C6 C7 C9 -179.7(3) . . . . ?
N2 C5 C4 N3 -84.5(3) . . . . ?
C16 C17 C15 C16 0.8(5) 2_565 . . . ?
C16 C17 C15 C14 -178.7(3) 2_565 . . . ?
C16 C15 C14 O2 156.1(3) . . . . ?
C16 C15 C14 O1 -23.0(4) . . . . ?
C17 C16 C15 C17 -0.8(5) 2_565 . . . ?
C17 C16 C15 C14 178.7(3) 2_565 . . . ?
C17 C15 C14 O2 -24.4(5) . . . . ?
C17 C15 C14 O1 156.5(3) . . . . ?
C6 N2 C5 N1 -0.9(3) . . . . ?
C6 N2 C5 C4 175.5(2) . . . . ?
C6 C13 C12 C11 0.4(4) . . . . ?
C6 C7 C9 C11 0.0(4) . . . . ?
C6 C7 C9 C8 -179.0(3) . . . . ?
C13 N1 C5 N2 0.5(3) . . . . ?
C13 N1 C5 C4 -175.7(2) . . . . ?
C13 C6 C7 C9 0.0(4) . . . . ?
C13 C12 C11 C9 -0.4(4) . . . . ?
C13 C12 C11 C10 179.5(3) . . . . ?
C12 C11 C9 C7 0.2(5) . . . . ?
C12 C11 C9 C8 179.3(3) . . . . ?
C20 C19 C21 Cl2 -179.9(2) . . . . ?
C20 C19 C21 C20 0.3(5) . . . 2_577 ?
C20 C19 C18 O3 -89.0(4) . . . . ?
C20 C19 C18 O4 82.4(5) . . . . ?
C5 N1 C13 C6 0.1(3) . . . . ?
C5 N1 C13 C12 179.9(3) . . . . ?
C5 N2 C6 C13 0.9(3) . . . . ?
C5 N2 C6 C7 -179.3(3) . . . . ?
C21 C20 C19 C21 -0.3(5) 2_577 . . . ?
C21 C20 C19 C18 -178.4(3) 2_577 . . . ?
C21 C19 C18 O3 93.1(4) . . . . ?
C21 C19 C18 O4 -95.5(5) . . . . ?
C1 N3 C4 C5 80.7(3) . . . . ?
C1 N3 C3 N4 0.5(3) . . . . ?
C7 C6 C13 N1 179.6(3) . . . . ?
C7 C6 C13 C12 -0.2(4) . . . . ?
C4 N3 C1 C2 -172.0(3) . . . . ?
C4 N3 C3 N4 172.1(2) . . . . ?
C3 N3 C1 C2 -0.6(3) . . . . ?
C3 N3 C4 C5 -89.3(3) . . . . ?
C3 N4 C2 C1 -0.2(3) . . . . ?
C18 C19 C21 Cl2 -2.0(4) . . . . ?
C18 C19 C21 C20 178.3(3) . . . 2_577 ?
C10 C11 C9 C7 -179.7(3) . . . . ?
C10 C11 C9 C8 -0.7(5) . . . . ?
C2 N4 C3 N3 -0.2(3) . . . . ?
