#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:52:47 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713673.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_7713673
loop_
_publ_author_name
'Chen, Yating'
'Ke, zhilin'
'Yuan, Lingyu'
'Liang, Meixiang'
'Zhang, Shuhua'
_publ_section_title
;
 Hydrazylpyridine salicylaldehyde-copper(II)-1,10-phenanthroline complexes
 as potential anticancer agents: synthesis, characterization and
 anticancer evaluation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01750H
_journal_year                    2023
_chemical_formula_moiety         'C36 H22 Cl2 Cu N10 O6'
_chemical_formula_sum            'C36 H22 Cl2 Cu N10 O6'
_chemical_formula_weight         825.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6784(3)
_cell_length_b                   15.0262(2)
_cell_length_c                   11.98410(10)
_cell_measurement_reflns_used    11110
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      60.0100
_cell_measurement_theta_min      2.1250
_cell_volume                     3249.20(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    124.00 149.00   0.50    0.16    --   76.57 125.00  90.00   50
  2  ω      8.00  67.00   0.50    0.16    --   76.57 -38.00 120.00  118
  3  ω     21.00  95.00   0.50    0.16    --   76.57-125.00 120.00  148
  4  ω     59.00  99.00   0.50    0.16    --   76.57-125.00  90.00   80
  5  ω      7.00  40.00   0.50    0.05    --   -0.78  64.00-104.00   66
  6  ω    -42.00  18.00   0.50    0.05    --   -0.78 -64.00 119.00  120
  7  ω    -73.00 -45.00   0.50    0.05    --   -0.78 -64.00 119.00   56
  8  ω   -148.00 -55.00   0.50    0.16    --  -78.14 -64.00 119.00  186
  9  ω   -101.00 -11.00   0.50    0.16    --  -78.14  64.00-104.00  180
 10  ω   -146.00 -89.00   0.50    0.16    --  -78.14 -99.00-120.00  114
 11  ω   -143.00-117.00   0.50    0.16    --  -78.14 -99.00-180.00   52
 12  ω   -151.00 -83.00   0.50    0.16    --  -78.14-125.00 -90.00  136
 13  ω   -150.00 -88.00   0.50    0.16    --  -78.14 -99.00  90.00  124
 14  ω     -8.00  38.00   0.50    0.05    --   -0.78 -99.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0092666000
_diffrn_orient_matrix_UB_12      0.0658716000
_diffrn_orient_matrix_UB_13      -0.0703467000
_diffrn_orient_matrix_UB_21      -0.0736427000
_diffrn_orient_matrix_UB_22      0.0083104000
_diffrn_orient_matrix_UB_23      -0.0392225000
_diffrn_orient_matrix_UB_31      -0.0000286000
_diffrn_orient_matrix_UB_32      0.0594400000
_diffrn_orient_matrix_UB_33      0.0831176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22218
_diffrn_reflns_theta_full        60.14
_diffrn_reflns_theta_max         60.14
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+3.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                6514
_reflns_number_total             7231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           181_auto
_cod_database_code               7713673
_chemical_oxdiff_formula         'Cu C N O'
_diffrn_oxdiff_digest_frames
;
01e7c4d013f7810ed5f137fad8c6dc301c015221f45
;
_diffrn_oxdiff_digest_hkl
;
01972f19b9d91c2d1a5f2c80ec1bcf90b3b736
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C19(H19A), C23(H23A), C24(H24A), C26(H26A), C28(H28),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35)
2.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.572
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.299686(16) 0.345364(19) 0.43227(2) 0.01054(8) Uani 1 d . . .
Cl1 Cl -0.00274(3) 0.25770(3) 0.25599(4) 0.01931(11) Uani 1 d . . .
O1 O 0.36666(8) 0.24488(10) 0.47006(12) 0.0174(3) Uani 1 d . . .
N1 N 0.25666(9) 0.32007(11) 0.57019(14) 0.0111(3) Uani 1 d . . .
C1 C 0.20610(11) 0.25889(13) 0.57304(16) 0.0132(4) Uani 1 d . . .
H1 H 0.1939 0.2165 0.5122 0.016 Uiso 1 calc . . R
Cl2 Cl 0.18525(3) 0.71212(4) 0.71886(5) 0.02589(12) Uani 1 d . . .
O2 O 0.25760(9) 0.55502(10) 0.06974(13) 0.0200(3) Uani 1 d . . .
H2 H 0.2809 0.5127 0.1086 0.030 Uiso 1 calc . . GR
N2 N 0.36459(9) 0.43960(11) 0.56785(14) 0.0147(3) Uani 1 d . . .
C2 C 0.16960(11) 0.25369(14) 0.66170(17) 0.0150(4) Uani 1 d . . .
H2A H 0.1340 0.2084 0.6611 0.018 Uiso 1 calc . . R
O3 O -0.04798(9) 0.53772(11) 0.19113(13) 0.0228(3) Uani 1 d . . .
N3 N 0.31844(9) 0.35966(10) 0.28057(14) 0.0114(3) Uani 1 d . . .
C3 C 0.18641(11) 0.31515(14) 0.74891(17) 0.0162(4) Uani 1 d . . .
H3 H 0.1616 0.3137 0.8088 0.019 Uiso 1 calc . . R
O4 O -0.07708(9) 0.61861(11) 0.03649(13) 0.0255(4) Uani 1 d . . .
N4 N 0.27125(9) 0.41675(11) 0.20451(14) 0.0130(3) Uani 1 d . . .
C4 C 0.24041(11) 0.38036(14) 0.74971(17) 0.0150(4) Uani 1 d . . .
N5 N 0.22405(9) 0.43369(11) 0.36226(14) 0.0128(3) Uani 1 d . . .
O5 O 0.56703(11) 0.14238(14) 0.14568(18) 0.0418(5) Uani 1 d . . .
C5 C 0.26026(12) 0.44794(15) 0.83682(18) 0.0209(4) Uani 1 d . . .
H5 H 0.2363 0.4495 0.8977 0.025 Uiso 1 calc . . R
N6 N 0.18077(9) 0.48262(11) 0.42129(14) 0.0125(3) Uani 1 d . . .
O6 O 0.59338(10) 0.03594(13) 0.27148(18) 0.0419(5) Uani 1 d . . .
C6 C 0.31243(13) 0.50941(15) 0.83386(19) 0.0221(5) Uani 1 d . . .
H6 H 0.3241 0.5537 0.8923 0.027 Uiso 1 calc . . R
N7 N 0.09220(9) 0.37512(11) 0.36229(14) 0.0143(3) Uani 1 d . . .
C7 C 0.35045(12) 0.50911(14) 0.74435(18) 0.0184(4) Uani 1 d . . .
N8 N 0.18679(10) 0.59757(12) 0.55646(14) 0.0164(4) Uani 1 d . . .
C8 C 0.40609(13) 0.57044(15) 0.7371(2) 0.0241(5) Uani 1 d . . .
H8 H 0.4208 0.6153 0.7943 0.029 Uiso 1 calc . . R
N9 N -0.03154(10) 0.57608(12) 0.11058(15) 0.0194(4) Uani 1 d . . .
C9 C 0.43883(13) 0.56530(15) 0.6479(2) 0.0248(5) Uani 1 d . . .
H9 H 0.4765 0.6063 0.6426 0.030 Uiso 1 calc . . R
N10 N 0.56110(11) 0.10584(15) 0.23484(19) 0.0300(5) Uani 1 d . . .
C10 C 0.41617(12) 0.49881(14) 0.56411(19) 0.0196(4) Uani 1 d . . .
H10 H 0.4389 0.4962 0.5019 0.024 Uiso 1 calc . . R
C11 C 0.33183(11) 0.44427(13) 0.65648(17) 0.0138(4) Uani 1 d . . .
C12 C 0.27523(11) 0.37992(13) 0.65871(16) 0.0125(4) Uani 1 d . . .
C13 C 0.41182(11) 0.21613(13) 0.41297(17) 0.0158(4) Uani 1 d . . .
C14 C 0.46084(13) 0.14484(15) 0.4604(2) 0.0223(5) Uani 1 d . . .
H14 H 0.4594 0.1208 0.5331 0.027 Uiso 1 calc . . R
C15 C 0.50985(13) 0.10992(16) 0.4046(2) 0.0248(5) Uani 1 d . . .
H15 H 0.5417 0.0624 0.4381 0.030 Uiso 1 calc . . R
C16 C 0.51237(12) 0.14503(15) 0.2978(2) 0.0220(5) Uani 1 d . . .
C17 C 0.46598(11) 0.21312(14) 0.24728(18) 0.0174(4) Uani 1 d . . .
H17 H 0.4681 0.2352 0.1739 0.021 Uiso 1 calc . . R
C18 C 0.41565(11) 0.25014(13) 0.30279(17) 0.0143(4) Uani 1 d . . .
C19 C 0.36626(11) 0.31775(13) 0.23998(17) 0.0128(4) Uani 1 d . . .
H19A H 0.3693 0.3321 0.1641 0.015 Uiso 1 calc . . R
C20 C 0.22166(11) 0.45351(12) 0.25247(17) 0.0120(4) Uani 1 d . . .
C21 C 0.16750(6) 0.51439(8) 0.17257(10) 0.0140(4) Uani 1 d . . .
C22 C 0.18889(5) 0.55862(9) 0.08454(11) 0.0162(4) Uani 1 d . . G
C23 C 0.13765(7) 0.60931(9) 0.00506(10) 0.0200(4) Uani 1 d . . G
H23A H 0.1523 0.6395 -0.0551 0.024 Uiso 1 calc . . R
C24 C 0.06502(7) 0.61578(9) 0.01362(10) 0.0201(4) Uani 1 d . . G
H24A H 0.0300 0.6504 -0.0407 0.024 Uiso 1 calc . . R
C25 C 0.04363(5) 0.57155(9) 0.10165(11) 0.0169(4) Uani 1 d . . G
C26 C 0.09487(7) 0.52086(8) 0.18113(9) 0.0149(4) Uani 1 d . . G
H26A H 0.0803 0.4906 0.2413 0.018 Uiso 1 calc . . R
C27 C 0.12069(11) 0.43552(13) 0.44433(16) 0.0130(4) Uani 1 d . . .
C28 C 0.09169(11) 0.44879(13) 0.53955(17) 0.0148(4) Uani 1 d . . .
H28 H 0.1131 0.4906 0.5982 0.018 Uiso 1 calc . . R
C29 C 0.03048(12) 0.39857(14) 0.54500(17) 0.0166(4) Uani 1 d . . .
H29 H 0.0096 0.4060 0.6088 0.020 Uiso 1 calc . . R
C30 C -0.00083(12) 0.33808(14) 0.45986(18) 0.0173(4) Uani 1 d . . .
H30 H -0.0432 0.3039 0.4621 0.021 Uiso 1 calc . . R
C31 C 0.03349(11) 0.33037(13) 0.37077(18) 0.0158(4) Uani 1 d . . .
C32 C 0.21229(11) 0.56323(13) 0.47098(16) 0.0138(4) Uani 1 d . . .
C33 C 0.26756(12) 0.60531(14) 0.43035(18) 0.0174(4) Uani 1 d . . .
H33 H 0.2852 0.5796 0.3701 0.021 Uiso 1 calc . . R
C34 C 0.29569(13) 0.68507(15) 0.4802(2) 0.0214(4) Uani 1 d . . .
H34 H 0.3325 0.7154 0.4530 0.026 Uiso 1 calc . . R
C35 C 0.27054(12) 0.72115(14) 0.5697(2) 0.0217(5) Uani 1 d . . .
H35 H 0.2892 0.7757 0.6057 0.026 Uiso 1 calc . . R
C36 C 0.21721(12) 0.67329(14) 0.60299(18) 0.0186(4) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O1 Cu1 N1 91.78(6) . . ?
O1 Cu1 N2 97.26(6) . . ?
O1 Cu1 N3 92.46(6) . . ?
O1 Cu1 N5 167.66(7) . . ?
N1 Cu1 N2 77.62(6) . . ?
N3 Cu1 N1 166.81(7) . . ?
N3 Cu1 N2 114.17(6) . . ?
N3 Cu1 N5 79.04(7) . . ?
N5 Cu1 N1 94.65(7) . . ?
N5 Cu1 N2 94.41(6) . . ?
C13 O1 Cu1 127.44(13) . . ?
C1 N1 Cu1 125.43(13) . . ?
C1 N1 C12 118.48(17) . . ?
C12 N1 Cu1 115.48(13) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.13(18) . . ?
C2 C1 H1 118.4 . . ?
C22 O2 H2 109.5 . . ?
C10 N2 Cu1 131.21(15) . . ?
C10 N2 C11 118.17(18) . . ?
C11 N2 Cu1 109.19(13) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.64(19) . . ?
C3 C2 H2A 120.7 . . ?
N4 N3 Cu1 116.32(12) . . ?
C19 N3 Cu1 127.45(14) . . ?
C19 N3 N4 116.04(16) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.90(19) . . ?
C4 C3 H3 120.1 . . ?
C20 N4 N3 111.58(15) . . ?
C3 C4 C5 123.29(19) . . ?
C3 C4 C12 117.81(18) . . ?
C12 C4 C5 118.88(19) . . ?
N6 N5 Cu1 125.50(12) . . ?
C20 N5 Cu1 114.10(13) . . ?
C20 N5 N6 119.94(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
N5 N6 C27 115.08(15) . . ?
C32 N6 N5 115.39(16) . . ?
C32 N6 C27 127.87(16) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C31 N7 C27 118.07(17) . . ?
C8 C7 C6 124.1(2) . . ?
C8 C7 C11 116.7(2) . . ?
C11 C7 C6 119.16(19) . . ?
C36 N8 C32 116.92(18) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
O3 N9 O4 122.74(19) . . ?
O3 N9 C25 118.91(16) . . ?
O4 N9 C25 118.35(17) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
O5 N10 O6 122.9(2) . . ?
O5 N10 C16 118.7(2) . . ?
O6 N10 C16 118.4(2) . . ?
N2 C10 C9 122.9(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C7 123.07(19) . . ?
N2 C11 C12 117.52(17) . . ?
C7 C11 C12 119.41(19) . . ?
N1 C12 C4 121.99(18) . . ?
N1 C12 C11 117.95(17) . . ?
C4 C12 C11 120.05(18) . . ?
O1 C13 C14 118.68(19) . . ?
O1 C13 C18 124.31(18) . . ?
C14 C13 C18 117.00(19) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(2) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 N10 119.9(2) . . ?
C17 C16 N10 118.8(2) . . ?
C17 C16 C15 121.2(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 123.53(18) . . ?
C17 C18 C13 119.69(19) . . ?
C17 C18 C19 116.64(18) . . ?
N3 C19 C18 123.98(18) . . ?
N3 C19 H19A 118.0 . . ?
C18 C19 H19A 118.0 . . ?
N4 C20 N5 118.84(17) . . ?
N4 C20 C21 113.90(16) . . ?
N5 C20 C21 127.25(16) . . ?
C22 C21 C20 119.64(11) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 120.17(11) . . ?
O2 C22 C21 123.61(10) . . ?
O2 C22 C23 116.39(10) . . ?
C21 C22 C23 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 N9 120.79(11) . . ?
C24 C25 C26 120.0 . . ?
C26 C25 N9 119.20(11) . . ?
C21 C26 H26A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
N7 C27 N6 112.33(17) . . ?
N7 C27 C28 122.01(18) . . ?
C28 C27 N6 125.65(18) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 C27 117.35(19) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.43(19) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 122.2 . . ?
C29 C30 C31 115.68(19) . . ?
C31 C30 H30 122.2 . . ?
N7 C31 Cl1 114.84(16) . . ?
N7 C31 C30 125.41(19) . . ?
C30 C31 Cl1 119.74(16) . . ?
N8 C32 N6 117.50(18) . . ?
N8 C32 C33 122.12(19) . . ?
C33 C32 N6 120.39(17) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.28(19) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 122.0 . . ?
C36 C35 C34 115.9(2) . . ?
C36 C35 H35 122.0 . . ?
N8 C36 Cl2 115.00(16) . . ?
N8 C36 C35 126.3(2) . . ?
C35 C36 Cl2 118.67(17) . . ?
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
Cu1 O1 1.9382(14) . ?
Cu1 N1 2.0516(16) . ?
Cu1 N2 2.2575(17) . ?
Cu1 N3 1.9502(16) . ?
Cu1 N5 1.9618(17) . ?
Cl1 C31 1.750(2) . ?
O1 C13 1.290(2) . ?
N1 C1 1.325(3) . ?
N1 C12 1.365(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(3) . ?
Cl2 C36 1.747(2) . ?
O2 H2 0.8400 . ?
O2 C22 1.3413(17) . ?
N2 C10 1.321(3) . ?
N2 C11 1.358(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.369(3) . ?
O3 N9 1.230(2) . ?
N3 N4 1.389(2) . ?
N3 C19 1.287(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
O4 N9 1.237(2) . ?
N4 C20 1.330(3) . ?
C4 C5 1.435(3) . ?
C4 C12 1.407(3) . ?
N5 N6 1.411(2) . ?
N5 C20 1.338(2) . ?
O5 N10 1.232(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(3) . ?
N6 C27 1.413(3) . ?
N6 C32 1.410(3) . ?
O6 N10 1.234(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.431(3) . ?
N7 C27 1.343(3) . ?
N7 C31 1.312(3) . ?
C7 C8 1.408(3) . ?
C7 C11 1.411(3) . ?
N8 C32 1.340(3) . ?
N8 C36 1.328(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(3) . ?
N9 C25 1.437(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(3) . ?
N10 C16 1.449(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(3) . ?
C13 C14 1.428(3) . ?
C13 C18 1.435(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.446(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.509(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23A 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24A 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C32 C33 1.401(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(3) . ?
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
O2 H2 N4 0.84 1.88 2.603(2) 143.2 .
O2 H2 O6 0.84 2.44 2.952(2) 120.0 2_655
