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#$Date: 2022-09-21 11:09:36 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105816.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_8105816
loop_
_publ_author_name
'Wang, Wan-Wan'
'Deng, Xiao-Wei'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 dichlorido-bis(N-benzyl-2-(quinolin-8-yloxy)acetamide-κ2 N,O)copper(II)
 --- ethyl acetate (1/1), C38H36N4O6Cl2Cu
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              675
_journal_page_last               676
_journal_paper_doi               10.1515/ncrs-2019-0023
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C38 H36 Cl2 Cu N4 O6'
_chemical_formula_weight         779.15
_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
_cell_angle_alpha                80.471(8)
_cell_angle_beta                 80.987(8)
_cell_angle_gamma                77.283(8)
_cell_formula_units_Z            2
_cell_length_a                   10.749(5)
_cell_length_b                   11.074(5)
_cell_length_c                   15.951(7)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.08
_cell_volume                     1812.3(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9637
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+0.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4503
_reflns_number_total             6346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0023_suppl.cif
_cod_data_source_block           z
_cod_database_code               8105816
_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   0.850
_shelx_estimated_absorpt_t_max   0.882
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
Cu1 Cu 0.60611(4) 0.37282(4) 0.29338(2) 0.04625(15) Uani 1 1 d . . . . .
O1 O 0.4715(2) 0.3647(2) 0.42825(14) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.2351(2) 0.3063(2) 0.42852(16) 0.0642(7) Uani 1 1 d . . . . .
O3 O 0.7468(2) 0.3616(2) 0.15939(14) 0.0568(6) Uani 1 1 d . . . . .
O4 O 1.0215(3) 0.5015(3) 0.0964(2) 0.0994(11) Uani 1 1 d . . . . .
O5 O 1.0138(5) 0.0845(4) 0.2071(3) 0.1529(18) Uani 1 1 d . U . . .
O6 O 1.2116(4) 0.0257(4) 0.2350(3) 0.1226(13) Uani 1 1 d . U . . .
N1 N 0.6389(2) 0.1930(3) 0.34953(18) 0.0475(7) Uani 1 1 d . . . . .
N2 N 0.1637(3) 0.4015(3) 0.54707(18) 0.0530(7) Uani 1 1 d . . . . .
H2A H 0.1830 0.4518 0.5764 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5059(3) 0.3329(3) 0.20803(17) 0.0488(7) Uani 1 1 d . . . . .
N4 N 0.8138(3) 0.5916(3) 0.13613(19) 0.0617(8) Uani 1 1 d . . . . .
H4A H 0.7401 0.5730 0.1557 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7159(4) 0.1060(4) 0.3095(3) 0.0634(10) Uani 1 1 d . . . . .
H1A H 0.7379 0.1234 0.2507 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7667(4) -0.0120(4) 0.3508(4) 0.0798(13) Uani 1 1 d . . . . .
H2B H 0.8205 -0.0714 0.3197 0.096 Uiso 1 1 calc R U . . .
C3 C 0.7372(4) -0.0385(4) 0.4357(3) 0.0771(13) Uani 1 1 d . . . . .
H3A H 0.7717 -0.1162 0.4640 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6546(3) 0.0504(4) 0.4816(3) 0.0612(10) Uani 1 1 d . . . . .
C5 C 0.6195(4) 0.0307(5) 0.5709(3) 0.0780(13) Uani 1 1 d . . . . .
H5A H 0.6516 -0.0454 0.6022 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5404(4) 0.1205(5) 0.6113(3) 0.0795(14) Uani 1 1 d . . . . .
H6A H 0.5194 0.1063 0.6704 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4887(4) 0.2356(4) 0.5658(2) 0.0664(11) Uani 1 1 d . . . . .
H7A H 0.4341 0.2970 0.5949 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5182(3) 0.2575(3) 0.4798(2) 0.0505(9) Uani 1 1 d . . . . .
C9 C 0.6049(3) 0.1665(3) 0.4357(2) 0.0473(8) Uani 1 1 d . . . . .
C10 C 0.3570(3) 0.4451(3) 0.4602(2) 0.0591(10) Uani 1 1 d . . . . .
H10A H 0.3380 0.5192 0.4188 0.071 Uiso 1 1 calc R U . . .
H10B H 0.3693 0.4710 0.5130 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2453(3) 0.3764(3) 0.4766(2) 0.0504(8) Uani 1 1 d . . . . .
C12 C 0.0501(3) 0.3563(3) 0.5795(2) 0.0496(8) Uani 1 1 d . . . . .
C13 C 0.0026(4) 0.3685(5) 0.6630(3) 0.0822(14) Uani 1 1 d . . . . .
H13A H 0.0453 0.4037 0.6961 0.099 Uiso 1 1 calc R U . . .
C14 C -0.1102(5) 0.3278(6) 0.6979(3) 0.1067(18) Uani 1 1 d . . . . .
H14A H -0.1440 0.3376 0.7543 0.128 Uiso 1 1 calc R U . . .
C15 C -0.1715(4) 0.2739(5) 0.6505(4) 0.0894(15) Uani 1 1 d . . . . .
H15A H -0.2457 0.2447 0.6748 0.107 Uiso 1 1 calc R U . . .
C16 C -0.1248(4) 0.2628(4) 0.5684(3) 0.0756(12) Uani 1 1 d . . . . .
H16A H -0.1676 0.2266 0.5360 0.091 Uiso 1 1 calc R U . . .
C17 C -0.0144(3) 0.3042(3) 0.5315(3) 0.0603(10) Uani 1 1 d . . . . .
H17A H 0.0165 0.2969 0.4744 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3868(4) 0.3214(4) 0.2319(2) 0.0651(10) Uani 1 1 d . . . . .
H18A H 0.3562 0.3164 0.2900 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3026(4) 0.3163(4) 0.1739(3) 0.0774(13) Uani 1 1 d . . . . .
H19A H 0.2177 0.3102 0.1934 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3464(4) 0.3201(4) 0.0900(3) 0.0765(12) Uani 1 1 d . . . . .
H20A H 0.2921 0.3159 0.0510 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4741(4) 0.3306(3) 0.0615(2) 0.0584(9) Uani 1 1 d . . . . .
C22 C 0.5243(5) 0.3402(4) -0.0258(3) 0.0704(11) Uani 1 1 d . . . . .
H22A H 0.4743 0.3334 -0.0668 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6451(5) 0.3593(4) -0.0497(3) 0.0764(12) Uani 1 1 d . . . . .
H23A H 0.6770 0.3666 -0.1076 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7234(4) 0.3684(4) 0.0097(2) 0.0643(10) Uani 1 1 d . . . . .
H24A H 0.8058 0.3833 -0.0087 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6793(3) 0.3556(3) 0.0946(2) 0.0492(8) Uani 1 1 d . . . . .
C26 C 0.5520(3) 0.3382(3) 0.1227(2) 0.0480(8) Uani 1 1 d . . . . .
C27 C 0.8804(3) 0.3661(4) 0.1417(3) 0.0677(11) Uani 1 1 d . . . . .
H27A H 0.9175 0.3212 0.0935 0.081 Uiso 1 1 calc R U . . .
H27B H 0.9222 0.3224 0.1909 0.081 Uiso 1 1 calc R U . . .
C28 C 0.9104(4) 0.4945(4) 0.1219(2) 0.0647(10) Uani 1 1 d . . . . .
C29 C 0.8170(4) 0.7186(4) 0.1234(2) 0.0647(10) Uani 1 1 d D . . . .
C30 C 0.7116(6) 0.8039(5) 0.1427(4) 0.114(2) Uani 1 1 d . . . . .
H30A H 0.6359 0.7769 0.1659 0.137 Uiso 1 1 calc R U . . .
C31 C 0.7108(7) 0.9296(6) 0.1296(5) 0.134(2) Uani 1 1 d . . . . .
H31A H 0.6348 0.9854 0.1436 0.161 Uiso 1 1 calc R U . . .
C32 C 0.8159(8) 0.9732(6) 0.0975(4) 0.124(2) Uani 1 1 d . . . . .
H32A H 0.8141 1.0587 0.0875 0.149 Uiso 1 1 calc R U . . .
C33 C 0.9230(9) 0.8923(8) 0.0802(6) 0.181(4) Uani 1 1 d . . . . .
H33A H 0.9972 0.9225 0.0576 0.218 Uiso 1 1 calc R U . . .
C34 C 0.9300(5) 0.7672(6) 0.0937(5) 0.146(3) Uani 1 1 d D . . . .
H34A H 1.0087 0.7132 0.0836 0.176 Uiso 1 1 calc R U . . .
C35 C 1.0649(5) 0.1060(6) 0.3441(4) 0.126(2) Uani 1 1 d . U . . .
H35A H 1.1432 0.0849 0.3699 0.188 Uiso 1 1 calc R U . . .
H35B H 1.0319 0.1943 0.3412 0.188 Uiso 1 1 calc R U . . .
H35C H 1.0029 0.0616 0.3779 0.188 Uiso 1 1 calc R U . . .
C36 C 1.0908(6) 0.0710(5) 0.2572(5) 0.1075(18) Uani 1 1 d . U . . .
C37 C 1.2403(7) -0.0079(9) 0.1474(5) 0.181(3) Uani 1 1 d D U . . .
H37A H 1.1998 -0.0764 0.1432 0.217 Uiso 1 1 calc R U . . .
H37B H 1.2086 0.0630 0.1065 0.217 Uiso 1 1 calc R U . . .
C38 C 1.3799(8) -0.0448(9) 0.1300(6) 0.226(5) Uani 1 1 d D U . . .
H38A H 1.4028 -0.0675 0.0733 0.338 Uiso 1 1 calc R U . . .
H38B H 1.4187 0.0237 0.1344 0.338 Uiso 1 1 calc R U . . .
H38C H 1.4100 -0.1150 0.1709 0.338 Uiso 1 1 calc R U . . .
Cl1 Cl 0.52520(9) 0.57859(9) 0.25784(6) 0.0611(3) Uani 1 1 d . . . . .
Cl2 Cl 0.77810(9) 0.39807(9) 0.35042(6) 0.0622(3) Uani 1 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N1 91.74(11) . .
N3 Cu1 Cl1 89.31(9) . .
N1 Cu1 Cl1 164.98(8) . .
N3 Cu1 Cl2 158.80(8) . .
N1 Cu1 Cl2 87.86(8) . .
Cl1 Cu1 Cl2 96.52(4) . .
N3 Cu1 O1 106.30(10) . .
N1 Cu1 O1 73.02(10) . .
Cl1 Cu1 O1 92.31(6) . .
Cl2 Cu1 O1 93.85(7) . .
N3 Cu1 O3 72.87(10) . .
N1 Cu1 O3 102.09(10) . .
Cl1 Cu1 O3 92.54(7) . .
Cl2 Cu1 O3 86.48(7) . .
O1 Cu1 O3 175.07(8) . .
C8 O1 C10 118.5(3) . .
C8 O1 Cu1 108.87(19) . .
C10 O1 Cu1 132.6(2) . .
C25 O3 C27 120.3(3) . .
C25 O3 Cu1 110.45(19) . .
C27 O3 Cu1 129.1(2) . .
C36 O6 C37 114.0(5) . .
C1 N1 C9 118.3(3) . .
C1 N1 Cu1 120.7(3) . .
C9 N1 Cu1 119.3(2) . .
C11 N2 C12 128.5(3) . .
C11 N2 H2A 115.7 . .
C12 N2 H2A 115.7 . .
C18 N3 C26 118.6(3) . .
C18 N3 Cu1 119.1(2) . .
C26 N3 Cu1 121.4(2) . .
C28 N4 C29 128.6(3) . .
C28 N4 H4A 115.7 . .
C29 N4 H4A 115.7 . .
N1 C1 C2 123.2(4) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C3 C2 C1 119.3(4) . .
C3 C2 H2B 120.3 . .
C1 C2 H2B 120.3 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C5 123.7(4) . .
C3 C4 C9 117.8(4) . .
C5 C4 C9 118.6(4) . .
C6 C5 C4 120.7(4) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C7 121.1(4) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C8 C7 C6 120.1(4) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 O1 125.5(4) . .
C7 C8 C9 120.2(4) . .
O1 C8 C9 114.3(3) . .
N1 C9 C4 121.4(3) . .
N1 C9 C8 119.3(3) . .
C4 C9 C8 119.3(3) . .
O1 C10 C11 109.7(3) . .
O1 C10 H10A 109.7 . .
C11 C10 H10A 109.7 . .
O1 C10 H10B 109.7 . .
C11 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O2 C11 N2 125.1(3) . .
O2 C11 C10 120.9(3) . .
N2 C11 C10 114.0(3) . .
C13 C12 C17 119.6(3) . .
C13 C12 N2 116.8(3) . .
C17 C12 N2 123.6(3) . .
C12 C13 C14 119.4(4) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
C15 C14 C13 120.6(5) . .
C15 C14 H14A 119.7 . .
C13 C14 H14A 119.7 . .
C16 C15 C14 119.8(4) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 C17 121.0(4) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C12 C17 C16 119.7(4) . .
C12 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
N3 C18 C19 123.1(4) . .
N3 C18 H18A 118.5 . .
C19 C18 H18A 118.5 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19A 120.4 . .
C18 C19 H19A 120.4 . .
C19 C20 C21 119.8(4) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C20 C21 C26 118.0(3) . .
C20 C21 C22 122.5(4) . .
C26 C21 C22 119.4(4) . .
C23 C22 C21 119.7(4) . .
C23 C22 H22A 120.2 . .
C21 C22 H22A 120.2 . .
C22 C23 C24 121.9(4) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C25 C24 C23 119.9(4) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 O3 125.6(3) . .
C24 C25 C26 120.3(3) . .
O3 C25 C26 114.1(3) . .
N3 C26 C21 121.3(3) . .
N3 C26 C25 119.8(3) . .
C21 C26 C25 118.9(3) . .
O3 C27 C28 115.5(3) . .
O3 C27 H27A 108.4 . .
C28 C27 H27A 108.4 . .
O3 C27 H27B 108.4 . .
C28 C27 H27B 108.4 . .
H27A C27 H27B 107.5 . .
O4 C28 N4 125.4(4) . .
O4 C28 C27 116.9(4) . .
N4 C28 C27 117.6(3) . .
C30 C29 N4 121.0(4) . .
C30 C29 C34 115.0(5) . .
N4 C29 C34 123.9(4) . .
C29 C30 C31 122.6(5) . .
C29 C30 H30A 118.7 . .
C31 C30 H30A 118.7 . .
C32 C31 C30 121.3(6) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C31 C32 C33 118.2(6) . .
C31 C32 H32A 120.9 . .
C33 C32 H32A 120.9 . .
C32 C33 C34 122.9(7) . .
C32 C33 H33A 118.5 . .
C34 C33 H33A 118.5 . .
C33 C34 C29 119.8(6) . .
C33 C34 H34A 120.1 . .
C29 C34 H34A 120.1 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O5 C36 O6 120.2(7) . .
O5 C36 C35 126.8(6) . .
O6 C36 C35 113.0(6) . .
C38 C37 O6 106.8(6) . .
C38 C37 H37A 110.4 . .
O6 C37 H37A 110.4 . .
C38 C37 H37B 110.4 . .
O6 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.020(3) .
Cu1 N1 2.022(3) .
Cu1 Cl1 2.2637(13) .
Cu1 Cl2 2.2720(12) .
Cu1 O1 2.398(2) .
Cu1 O3 2.422(2) .
O1 C8 1.371(4) .
O1 C10 1.427(4) .
O2 C11 1.210(4) .
O3 C25 1.371(4) .
O3 C27 1.429(4) .
O4 C28 1.215(4) .
O5 C36 1.208(6) .
O6 C36 1.300(6) .
O6 C37 1.473(8) .
N1 C1 1.307(4) .
N1 C9 1.366(4) .
N2 C11 1.341(4) .
N2 C12 1.412(4) .
N2 H2A 0.8600 .
N3 C18 1.304(4) .
N3 C26 1.370(4) .
N4 C28 1.342(5) .
N4 C29 1.396(5) .
N4 H4A 0.8600 .
C1 C2 1.397(6) .
C1 H1A 0.9300 .
C2 C3 1.340(6) .
C2 H2B 0.9300 .
C3 C4 1.394(6) .
C3 H3A 0.9300 .
C4 C5 1.409(6) .
C4 C9 1.408(5) .
C5 C6 1.339(6) .
C5 H5A 0.9300 .
C6 C7 1.403(6) .
C6 H6A 0.9300 .
C7 C8 1.353(5) .
C7 H7A 0.9300 .
C8 C9 1.412(5) .
C10 C11 1.526(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.367(5) .
C12 C17 1.373(5) .
C13 C14 1.388(6) .
C13 H13A 0.9300 .
C14 C15 1.358(6) .
C14 H14A 0.9300 .
C15 C16 1.342(6) .
C15 H15A 0.9300 .
C16 C17 1.378(5) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.408(5) .
C18 H18A 0.9300 .
C19 C20 1.345(6) .
C19 H19A 0.9300 .
C20 C21 1.400(6) .
C20 H20A 0.9300 .
C21 C26 1.405(5) .
C21 C22 1.408(5) .
C22 C23 1.347(6) .
C22 H22A 0.9300 .
C23 C24 1.392(6) .
C23 H23A 0.9300 .
C24 C25 1.357(5) .
C24 H24A 0.9300 .
C25 C26 1.416(5) .
C27 C28 1.498(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C29 C30 1.336(6) .
C29 C34 1.4186(12) .
C30 C31 1.372(7) .
C30 H30A 0.9300 .
C31 C32 1.321(8) .
C31 H31A 0.9300 .
C32 C33 1.317(9) .
C32 H32A 0.9300 .
C33 C34 1.354(9) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.469(8) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 C38 1.460(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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
N2 H2A Cl2 0.86 2.32 3.182(3) 174.8 2_666
N4 H4A O3 0.86 2.32 2.748(4) 111.2 .
N4 H4A Cl1 0.86 2.61 3.410(3) 156.3 .
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
C9 N1 C1 C2 -1.1(5) . . . .
Cu1 N1 C1 C2 164.0(3) . . . .
N1 C1 C2 C3 -0.6(6) . . . .
C1 C2 C3 C4 1.1(6) . . . .
C2 C3 C4 C5 -179.4(4) . . . .
C2 C3 C4 C9 0.1(6) . . . .
C3 C4 C5 C6 179.5(4) . . . .
C9 C4 C5 C6 0.1(6) . . . .
C4 C5 C6 C7 1.0(6) . . . .
C5 C6 C7 C8 0.1(6) . . . .
C6 C7 C8 O1 178.4(3) . . . .
C6 C7 C8 C9 -2.4(5) . . . .
C10 O1 C8 C7 -19.5(5) . . . .
Cu1 O1 C8 C7 162.4(3) . . . .
C10 O1 C8 C9 161.3(3) . . . .
Cu1 O1 C8 C9 -16.8(3) . . . .
C1 N1 C9 C4 2.3(5) . . . .
Cu1 N1 C9 C4 -163.0(2) . . . .
C1 N1 C9 C8 -177.7(3) . . . .
Cu1 N1 C9 C8 17.0(4) . . . .
C3 C4 C9 N1 -1.8(5) . . . .
C5 C4 C9 N1 177.6(3) . . . .
C3 C4 C9 C8 178.2(3) . . . .
C5 C4 C9 C8 -2.3(5) . . . .
C7 C8 C9 N1 -176.5(3) . . . .
O1 C8 C9 N1 2.8(4) . . . .
C7 C8 C9 C4 3.5(5) . . . .
O1 C8 C9 C4 -177.2(3) . . . .
C8 O1 C10 C11 -62.8(4) . . . .
Cu1 O1 C10 C11 114.8(3) . . . .
C12 N2 C11 O2 -1.4(6) . . . .
C12 N2 C11 C10 178.6(3) . . . .
O1 C10 C11 O2 -38.3(5) . . . .
O1 C10 C11 N2 141.8(3) . . . .
C11 N2 C12 C13 163.0(4) . . . .
C11 N2 C12 C17 -18.3(6) . . . .
C17 C12 C13 C14 0.1(7) . . . .
N2 C12 C13 C14 178.8(4) . . . .
C12 C13 C14 C15 1.4(8) . . . .
C13 C14 C15 C16 -1.8(9) . . . .
C14 C15 C16 C17 0.7(8) . . . .
C13 C12 C17 C16 -1.2(6) . . . .
N2 C12 C17 C16 -179.8(3) . . . .
C15 C16 C17 C12 0.8(6) . . . .
C26 N3 C18 C19 -1.1(6) . . . .
Cu1 N3 C18 C19 168.2(3) . . . .
N3 C18 C19 C20 1.7(7) . . . .
C18 C19 C20 C21 -0.7(7) . . . .
C19 C20 C21 C26 -0.8(6) . . . .
C19 C20 C21 C22 -177.4(4) . . . .
C20 C21 C22 C23 175.1(4) . . . .
C26 C21 C22 C23 -1.5(6) . . . .
C21 C22 C23 C24 0.8(7) . . . .
C22 C23 C24 C25 1.3(6) . . . .
C23 C24 C25 O3 179.5(3) . . . .
C23 C24 C25 C26 -2.6(6) . . . .
C27 O3 C25 C24 -8.4(5) . . . .
Cu1 O3 C25 C24 168.9(3) . . . .
C27 O3 C25 C26 173.6(3) . . . .
Cu1 O3 C25 C26 -9.1(3) . . . .
C18 N3 C26 C21 -0.5(5) . . . .
Cu1 N3 C26 C21 -169.5(3) . . . .
C18 N3 C26 C25 177.5(3) . . . .
Cu1 N3 C26 C25 8.5(4) . . . .
C20 C21 C26 N3 1.4(5) . . . .
C22 C21 C26 N3 178.1(3) . . . .
C20 C21 C26 C25 -176.6(3) . . . .
C22 C21 C26 C25 0.1(5) . . . .
C24 C25 C26 N3 -176.1(3) . . . .
O3 C25 C26 N3 2.1(5) . . . .
C24 C25 C26 C21 2.0(5) . . . .
O3 C25 C26 C21 -179.9(3) . . . .
C25 O3 C27 C28 91.5(4) . . . .
Cu1 O3 C27 C28 -85.2(4) . . . .
C29 N4 C28 O4 1.9(7) . . . .
C29 N4 C28 C27 179.6(4) . . . .
O3 C27 C28 O4 -171.3(3) . . . .
O3 C27 C28 N4 10.8(5) . . . .
C28 N4 C29 C30 -178.6(5) . . . .
C28 N4 C29 C34 -1.7(7) . . . .
N4 C29 C30 C31 -178.8(5) . . . .
C34 C29 C30 C31 4.0(9) . . . .
C29 C30 C31 C32 -0.6(11) . . . .
C30 C31 C32 C33 -1.6(12) . . . .
C31 C32 C33 C34 0.0(14) . . . .
C32 C33 C34 C29 3.6(14) . . . .
C30 C29 C34 C33 -5.4(10) . . . .
N4 C29 C34 C33 177.5(7) . . . .
C37 O6 C36 O5 -1.3(9) . . . .
C37 O6 C36 C35 -178.9(6) . . . .
C36 O6 C37 C38 174.4(7) . . . .
