#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:35:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705397.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_7705397
loop_
_publ_author_name
'Kunert, R.'
'Philouze, C.'
'Berthiol, F.'
'Jarjayes, O.'
'Storr, T.'
'Thomas, F.'
_publ_section_title
;
 Distorted copper(ii) radicals with sterically hindered salens: electronic
 structure and aerobic oxidation of alcohols.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12990
_journal_page_last               13002
_journal_paper_doi               10.1039/d0dt02524k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H38 Cu N2 O4, C0.16 H0.32 Cl0.32'
_chemical_formula_sum            'C36.16 H38.32 Cl0.32 Cu N2 O4'
_chemical_formula_weight         639.60
_space_group_crystal_system      rhombohedral
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.759(17)
_cell_angle_beta                 115.759(17)
_cell_angle_gamma                115.759(17)
_cell_formula_units_Z            6
_cell_length_a                   21.012(2)
_cell_length_b                   21.012(2)
_cell_length_c                   21.012(2)
_cell_measurement_reflns_used    29196
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.841
_cell_volume                     4814(5)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.500579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1998 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.5006.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       needle
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0562
_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)+(0.0349P)²+4.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4660
_reflns_number_total             7300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02524k2.cif
_cod_data_source_block           sad3
_cod_depositor_comments
'Adding full bibliography for 7705390--7705397.cif.'
_cod_original_cell_volume        4814(2)
_cod_original_sg_symbol_H-M      'R -3:r'
_cod_database_code               7705397
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C37
 1.8 with sigma of 0.02
 H37A-C37
 0.95 with sigma of 0.02
 H37B-C37
 0.95 with sigma of 0.02
 H37B-H37A
 1.6 with sigma of 0.02
 Cl1-H37B
 2.65 with sigma of 0.02
3. Rigid bond restraints
 O4A, O4B, C36A, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, O4B, O4A, C36A, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4B \\sim O4A \\sim C36B \\sim C36A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O4B \\sim O4A \\sim C36A \\sim C36B \\sim C29: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
5. Others
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(O4B)=1-FVAR(1)
 Sof(O4A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=0.33333*FVAR(3)
 Sof(Cl1)=0.66666*FVAR(3)
6.a Riding coordinates:
 C37(H37A,H37B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C25(H25), C28(H28), C7(H7), C14(H14), C24(H24), C30(H30),
 C22(H22), C17(H17), C15(H15), C21(H21), C16(H16), C23(H23)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C34(H34A,H34B,
 H34C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C12(H12A,H12B,H12C),
 C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 0.68479(3) 0.81694(3) 0.15142(3) 0.03371(13) Uani 1 1 d . . . . .
O1 O 0.84069(17) 0.94562(18) 0.27384(17) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.6842(2) 0.7882(2) 0.2277(2) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.5345(2) 0.7389(2) 0.0503(2) 0.0380(6) Uani 1 1 d . . . . .
O3 O 1.12748(18) 1.22010(18) 0.71481(18) 0.0393(5) Uani 1 1 d . . . . .
O2 O 0.68581(18) 0.8014(2) 0.05684(19) 0.0456(6) Uani 1 1 d . . . . .
O4A O 0.3729(6) 0.5717(5) -0.3675(5) 0.0585(17) Uani 0.712(12) 1 d . U . A 1
C4 C 1.0491(3) 1.1430(3) 0.6021(3) 0.0316(7) Uani 1 1 d . . . . .
C6 C 1.0189(2) 1.1149(2) 0.4619(3) 0.0296(6) Uani 1 1 d . . . . .
C5 C 1.0840(2) 1.1785(2) 0.5697(3) 0.0309(7) Uani 1 1 d . . . . .
H5 H 1.1573 1.2510 0.6258 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9460(2) 1.0389(2) 0.5241(2) 0.0301(6) Uani 1 1 d . . . . .
H3 H 0.9229 1.0125 0.5451 0.036 Uiso 1 1 calc R . . . .
C1 C 0.9064(2) 1.0064(2) 0.3773(2) 0.0285(6) Uani 1 1 d . . . . .
C26 C 0.6072(3) 0.7459(3) -0.0434(3) 0.0369(7) Uani 1 1 d . . . . .
C8 C 1.0610(3) 1.1575(3) 0.4308(3) 0.0353(7) Uani 1 1 d . . . . .
C11 C 1.0528(3) 1.0827(3) 0.3566(3) 0.0449(9) Uani 1 1 d . . . . .
H11A H 1.1000 1.0829 0.3967 0.067 Uiso 1 1 calc GR . . . .
H11B H 1.0771 1.1099 0.3352 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.9760 1.0073 0.2903 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.8732(2) 0.9698(2) 0.4108(2) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.5915(3) 0.6769(3) 0.1624(3) 0.0367(7) Uani 1 1 d . . . . .
C27 C 0.5008(3) 0.6904(3) -0.0980(3) 0.0391(8) Uani 1 1 d . . . . .
C9 C 0.9939(4) 1.1639(3) 0.3722(4) 0.0506(9) Uani 1 1 d . . . . .
H9A H 0.9166 1.0895 0.3029 0.076 Uiso 1 1 calc GR . . . .
H9B H 1.0235 1.1955 0.3562 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.9983 1.2107 0.4198 0.076 Uiso 1 1 calc GR . . . .
C10 C 1.1839(3) 1.2738(3) 0.5339(3) 0.0557(10) Uani 1 1 d . . . . .
H10A H 1.1932 1.3250 0.5841 0.084 Uiso 1 1 calc GR . . . .
H10B H 1.2080 1.2993 0.5114 0.084 Uiso 1 1 calc GR . . . .
H10C H 1.2285 1.2708 0.5717 0.084 Uiso 1 1 calc GR . . . .
C25 C 0.4745(3) 0.6959(3) -0.0456(3) 0.0406(8) Uani 1 1 d . . . . .
H25 H 0.4045 0.6643 -0.0854 0.049 Uiso 1 1 calc R . . . .
C34 C 0.7728(4) 0.7607(4) -0.0124(4) 0.0649(12) Uani 1 1 d . . . . .
H34A H 0.8442 0.7973 0.0198 0.097 Uiso 1 1 calc GR . . . .
H34B H 0.7157 0.6808 -0.0785 0.097 Uiso 1 1 calc GR . . . .
H34C H 0.7776 0.7758 0.0417 0.097 Uiso 1 1 calc GR . . . .
C33 C 0.8279(3) 0.9270(3) 0.0582(3) 0.0514(9) Uani 1 1 d . . . . .
H33A H 0.8294 0.9399 0.1099 0.077 Uiso 1 1 calc GR . . . .
H33B H 0.8078 0.9537 0.0366 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.9011 0.9668 0.0940 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.4948(3) 0.7467(3) 0.0906(3) 0.0415(8) Uani 1 1 d . . . . .
C19 C 0.4732(3) 0.6960(3) 0.1165(3) 0.0425(8) Uani 1 1 d . . . . .
C28 C 0.4169(3) 0.6297(3) -0.2086(3) 0.0496(10) Uani 1 1 d . . . . .
H28 H 0.3458 0.5928 -0.2451 0.059 Uiso 1 1 calc R . . . .
C18 C 0.4887(3) 0.6302(3) 0.1043(3) 0.0410(8) Uani 1 1 d . . . . .
C7 C 0.7681(2) 0.8596(3) 0.3327(3) 0.0307(7) Uani 1 1 d . . . . .
H7 H 0.7588 0.8361 0.3609 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7480(5) 0.7896(5) -0.1190(4) 0.0830(16) Uani 1 1 d . . . . .
H35A H 0.8232 0.8329 -0.0788 0.125 Uiso 1 1 calc GR . . . .
H35B H 0.7273 0.8153 -0.1420 0.125 Uiso 1 1 calc GR . . . .
H35C H 0.6966 0.7114 -0.1844 0.125 Uiso 1 1 calc GR . . . .
C31 C 0.6285(3) 0.7419(3) -0.1006(3) 0.0399(8) Uani 1 1 d . . . . .
C32 C 0.7433(3) 0.8042(3) -0.0436(3) 0.0461(9) Uani 1 1 d . . . . .
C14 C 0.6061(3) 0.6173(3) 0.1574(3) 0.0467(9) Uani 1 1 d . . . . .
H14 H 0.6768 0.6504 0.1974 0.056 Uiso 1 1 calc R . . . .
C29 C 0.4388(3) 0.6247(3) -0.2618(3) 0.0533(10) Uani 1 1 d . U . . .
C24 C 0.4330(3) 0.7056(3) 0.1532(4) 0.0531(10) Uani 1 1 d . . . . .
H24 H 0.4162 0.6703 0.1698 0.064 Uiso 1 1 calc R . . . .
C30 C 0.5438(3) 0.6810(3) -0.2070(3) 0.0503(9) Uani 1 1 d . . . . .
H30 H 0.5575 0.6770 -0.2454 0.060 Uiso 1 1 calc R . . . .
C12 C 1.0932(3) 1.1914(3) 0.7519(3) 0.0506(9) Uani 1 1 d . . . . .
H12A H 1.0273 1.1703 0.7196 0.076 Uiso 1 1 calc GR . . . .
H12B H 1.1527 1.2548 0.8326 0.076 Uiso 1 1 calc GR . . . .
H12C H 1.0758 1.1292 0.7290 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.4401(4) 0.8159(4) 0.1423(4) 0.0673(12) Uani 1 1 d . . . . .
H22 H 0.4299 0.8575 0.1519 0.081 Uiso 1 1 calc R . . . .
C17 C 0.4019(3) 0.5216(3) 0.0406(3) 0.0555(11) Uani 1 1 d . . . . .
H17 H 0.3306 0.4871 -0.0011 0.067 Uiso 1 1 calc R . . . .
C15 C 0.5184(3) 0.5097(3) 0.0944(4) 0.0623(12) Uani 1 1 d . . . . .
H15 H 0.5289 0.4694 0.0917 0.075 Uiso 1 1 calc R . . . .
C21 C 0.4788(3) 0.8065(4) 0.1039(4) 0.0541(10) Uani 1 1 d . . . . .
H21 H 0.4944 0.8414 0.0867 0.065 Uiso 1 1 calc R . . . .
C16 C 0.4166(3) 0.4618(3) 0.0360(4) 0.0661(13) Uani 1 1 d . . . . .
H16 H 0.3560 0.3879 -0.0076 0.079 Uiso 1 1 calc R . . . .
C23 C 0.4169(4) 0.7648(4) 0.1661(4) 0.0650(12) Uani 1 1 d . . . . .
H23 H 0.3896 0.7702 0.1917 0.078 Uiso 1 1 calc R . . . .
C36A C 0.2666(6) 0.5175(6) -0.4269(5) 0.059(2) Uani 0.712(12) 1 d . U . A 1
H36A H 0.2246 0.4838 -0.4997 0.088 Uiso 0.712(12) 1 calc GR . . A 1
H36B H 0.2724 0.5710 -0.3864 0.088 Uiso 0.712(12) 1 calc GR . . A 1
H36C H 0.2287 0.4600 -0.4361 0.088 Uiso 0.712(12) 1 calc GR . . A 1
C36B C 0.3397(15) 0.5315(16) -0.4359(16) 0.071(6) Uani 0.288(12) 1 d . U . A 2
H36D H 0.2703 0.4872 -0.5080 0.107 Uiso 0.288(12) 1 calc GR . . A 2
H36E H 0.3506 0.4888 -0.4454 0.107 Uiso 0.288(12) 1 calc GR . . A 2
H36F H 0.4013 0.5993 -0.4038 0.107 Uiso 0.288(12) 1 calc GR . . A 2
O4B O 0.3351(13) 0.5587(13) -0.3660(12) 0.068(5) Uani 0.288(12) 1 d . U . A 2
Cl1 Cl 0.461(3) 0.4696(11) -0.465(2) 0.270(13) Uani 0.315(8) 1 d D . . . .
C37 C 0.579(3) 0.579(3) -0.421(3) 0.23(2) Uani 0.473(11) 3 d DS T P . .
H37A H 0.5651 0.6131 -0.4019 0.277 Uiso 0.158(4) 1 d DR . . . .
H37B H 0.6534 0.6187 -0.3698 0.277 Uiso 0.158(4) 1 d DR . . . .
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
_geom_angle_publ_flag
O1 Cu1 N1 92.36(10) . . ?
O1 Cu1 N2 153.60(12) . . ?
N1 Cu1 N2 96.66(11) . . ?
O2 Cu1 O1 89.68(11) . . ?
O2 Cu1 N1 154.53(12) . . ?
O2 Cu1 N2 92.64(12) . . ?
C1 O1 Cu1 127.5(2) . . ?
C13 N1 Cu1 118.4(2) . . ?
C7 N1 Cu1 123.8(2) . . ?
C7 N1 C13 117.2(3) . . ?
C25 N2 Cu1 123.7(3) . . ?
C25 N2 C20 116.5(3) . . ?
C20 N2 Cu1 118.7(2) . . ?
C4 O3 C12 116.6(3) . . ?
C26 O2 Cu1 130.6(2) . . ?
C29 O4A C36A 112.9(6) . . ?
O3 C4 C5 114.5(3) . . ?
C3 C4 O3 125.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C8 121.8(3) . . ?
C1 C6 C8 120.4(3) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.8(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
O1 C1 C6 119.2(3) . . ?
O1 C1 C2 122.9(3) . . ?
C2 C1 C6 117.9(3) . . ?
O2 C26 C27 122.1(3) . . ?
O2 C26 C31 119.4(3) . . ?
C27 C26 C31 118.5(3) . . ?
C6 C8 C10 111.4(3) . . ?
C11 C8 C6 111.2(3) . . ?
C11 C8 C10 106.5(3) . . ?
C9 C8 C6 109.1(3) . . ?
C9 C8 C11 110.1(3) . . ?
C9 C8 C10 108.4(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C2 C7 116.7(3) . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 C7 121.8(3) . . ?
C18 C13 N1 120.0(3) . . ?
C14 C13 N1 118.9(3) . . ?
C14 C13 C18 121.0(3) . . ?
C26 C27 C28 119.9(3) . . ?
C25 C27 C26 122.5(3) . . ?
C25 C27 C28 117.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C25 C27 127.8(3) . . ?
N2 C25 H25 116.1 . . ?
C27 C25 H25 116.1 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C19 C20 N2 121.1(3) . . ?
C21 C20 N2 118.6(3) . . ?
C21 C20 C19 120.3(4) . . ?
C20 C19 C18 123.3(3) . . ?
C24 C19 C20 117.8(3) . . ?
C24 C19 C18 118.9(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C13 C18 C19 121.9(3) . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 C19 120.7(3) . . ?
N1 C7 C2 126.9(3) . . ?
N1 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C26 C31 C32 120.5(3) . . ?
C30 C31 C26 118.4(3) . . ?
C30 C31 C32 121.1(3) . . ?
C34 C32 C35 108.0(4) . . ?
C34 C32 C31 109.6(3) . . ?
C33 C32 C34 110.6(3) . . ?
C33 C32 C35 107.2(4) . . ?
C33 C32 C31 109.6(3) . . ?
C31 C32 C35 111.8(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
O4A C29 C30 109.0(5) . . ?
C28 C29 O4A 131.3(5) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 O4B 101.0(8) . . ?
C30 C29 O4B 139.3(8) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.7(4) . . ?
C23 C24 H24 119.1 . . ?
C31 C30 C29 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.5(4) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(4) . . ?
C16 C17 H17 119.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
O4A C36A H36A 109.5 . . ?
O4A C36A H36B 109.5 . . ?
O4A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O4B C36B H36D 109.5 . . ?
O4B C36B H36E 109.5 . . ?
O4B C36B H36F 109.5 . . ?
C36B O4B C29 107.2(15) . . ?
Cl1 Cl1 Cl1 116.0(12) 6_655 5_565 ?
Cl1 Cl1 C37 71.8(7) 5_565 4_664 ?
Cl1 Cl1 C37 59.5(12) 6_655 . ?
Cl1 Cl1 C37 59.5(12) 5_565 . ?
Cl1 Cl1 C37 71.8(7) 6_655 4_664 ?
C37 Cl1 C37 71(2) 4_664 . ?
Cl1 C37 Cl1 95(2) 6_655 5_565 ?
Cl1 C37 Cl1 95(2) 6_655 4_664 ?
Cl1 C37 Cl1 109(2) 4_664 . ?
Cl1 C37 Cl1 109(2) 6_655 3_564 ?
Cl1 C37 Cl1 84.2(12) 2_654 . ?
Cl1 C37 Cl1 48.7(8) 4_664 3_564 ?
Cl1 C37 Cl1 48.7(8) 5_565 3_564 ?
Cl1 C37 Cl1 109(2) 5_565 2_654 ?
Cl1 C37 Cl1 48.7(8) 6_655 2_654 ?
Cl1 C37 Cl1 84.2(12) 3_564 2_654 ?
Cl1 C37 Cl1 48.7(8) 6_655 . ?
Cl1 C37 Cl1 48.7(8) 5_565 . ?
Cl1 C37 Cl1 48.7(8) 4_664 2_654 ?
Cl1 C37 Cl1 84.2(12) 3_564 . ?
Cl1 C37 Cl1 95(2) 5_565 4_664 ?
Cl1 C37 H37A 131.3 6_655 . ?
Cl1 C37 H37A 44.4 5_565 . ?
Cl1 C37 H37A 111.6 4_664 . ?
Cl1 C37 H37A 67.8 3_564 . ?
Cl1 C37 H37A 150.4 2_654 . ?
Cl1 C37 H37A 83.6 . . ?
Cl1 C37 H37B 159.6 5_565 . ?
Cl1 C37 H37B 128.8 . . ?
Cl1 C37 H37B 89.3 2_654 . ?
Cl1 C37 H37B 103.5 4_664 . ?
Cl1 C37 H37B 145.5 3_564 . ?
Cl1 C37 H37B 90.9 6_655 . ?
H37A C37 H37B 119.1 . . ?
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 1.895(4) . ?
Cu1 N1 1.945(3) . ?
Cu1 N2 1.952(3) . ?
Cu1 O2 1.880(2) . ?
O1 C1 1.307(4) . ?
N1 C13 1.441(4) . ?
N1 C7 1.293(4) . ?
N2 C25 1.299(5) . ?
N2 C20 1.432(5) . ?
O3 C4 1.379(4) . ?
O3 C12 1.417(5) . ?
O2 C26 1.300(4) . ?
O4A C29 1.388(7) . ?
O4A C36A 1.405(10) . ?
C4 C5 1.400(5) . ?
C4 C3 1.357(5) . ?
C6 C5 1.369(5) . ?
C6 C1 1.443(5) . ?
C6 C8 1.529(4) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.419(5) . ?
C1 C2 1.417(4) . ?
C26 C27 1.420(5) . ?
C26 C31 1.439(5) . ?
C8 C11 1.526(5) . ?
C8 C9 1.524(5) . ?
C8 C10 1.544(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 C7 1.426(5) . ?
C13 C18 1.395(5) . ?
C13 C14 1.387(5) . ?
C27 C25 1.415(5) . ?
C27 C28 1.431(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.521(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.519(6) . ?
C20 C19 1.392(5) . ?
C20 C21 1.383(5) . ?
C19 C18 1.497(5) . ?
C19 C24 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(6) . ?
C18 C17 1.389(5) . ?
C7 H7 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C32 1.535(6) . ?
C31 C32 1.532(6) . ?
C31 C30 1.371(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C29 C30 1.390(6) . ?
C29 O4B 1.433(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(6) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(6) . ?
C22 C23 1.365(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C36B O4B 1.39(3) . ?
Cl1 Cl1 1.478(16) 6_655 ?
Cl1 Cl1 1.478(17) 5_565 ?
Cl1 C37 1.70(3) 4_664 ?
Cl1 C37 1.869(13) . ?
C37 Cl1 1.869(13) 2_654 ?
C37 Cl1 1.869(13) 3_564 ?
C37 Cl1 1.70(3) 4_664 ?
C37 Cl1 1.70(3) 6_655 ?
C37 Cl1 1.70(3) 5_565 ?
C37 H37A 0.8910 . ?
C37 H37B 0.9647 . ?
