#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:48:26 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127553.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_7127553
loop_
_publ_author_name
'Wu, Fan'
'Xu, Jialiang'
'Gao, Hu'
'Li, Chenhong'
'Xu, Shuai'
'Uno, Hidemitsu'
'Xu, Yan'
'Zhao, Yue'
'Shen, Zhen'
_publ_section_title
;
 A cationic benzocorrole Cu(II) complex as a highly stable antiaromatic
 system.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              383
_journal_page_last               386
_journal_paper_doi               10.1039/d0cc06703b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C53 H31 Cu N4+, Sb Cl6-'
_chemical_formula_sum            'C53 H31 Cl6 Cu N4 Sb'
_chemical_formula_weight         1121.81
_chemical_name_systematic
'(5,10,15-Triphenyl-tetrabenzocorrolato)Cu hexachloroantimonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-02 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.381(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.994(14)
_cell_length_b                   32.99(3)
_cell_length_c                   13.281(14)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.794
_cell_measurement_theta_min      2.426
_cell_volume                     5561(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26770
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.235
_exptl_absorpt_coefficient_mu    1.192
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0623
_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)+(0.1040P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             9615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06703b2.cif
_cod_data_source_block           a01_sq
_cod_depositor_comments          'Adding full bibliography for 7127553.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127553
_shelx_shelxl_version_number     2018/3
_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   0.860
_shelx_estimated_absorpt_t_max   0.880
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.36706(6) 0.44943(2) 0.52188(5) 0.0540(2) Uani 1 1 d . . . . .
Sb1 Sb 0.14933(3) 0.37208(2) 0.22318(4) 0.0673(2) Uani 1 1 d D . . . .
Cl1 Cl 0.2873(11) 0.4069(5) 0.1707(13) 0.082(3) Uani 0.682(9) 1 d D . P A 1
Cl2 Cl 0.0244(7) 0.3353(4) 0.2937(9) 0.127(4) Uani 0.682(9) 1 d D U P A 1
Cl3 Cl 0.2601(4) 0.31501(14) 0.2588(5) 0.1152(19) Uani 0.682(9) 1 d D U P A 1
Cl4 Cl 0.2044(5) 0.3956(2) 0.3887(3) 0.130(2) Uani 0.682(9) 1 d D U P A 1
Cl5 Cl 0.0912(4) 0.34682(19) 0.0522(3) 0.1168(18) Uani 0.682(9) 1 d D U P A 1
Cl6 Cl 0.0397(5) 0.4275(2) 0.1725(6) 0.143(3) Uani 0.682(9) 1 d D U P A 1
Cl1A Cl 0.2881(6) 0.3364(4) 0.3292(11) 0.128(4) Uani 0.318(9) 1 d D U P A 2
Cl2A Cl 0.1428(12) 0.3270(4) 0.0973(11) 0.147(5) Uani 0.318(9) 1 d D U P A 2
Cl3A Cl 0.1649(8) 0.4204(4) 0.3602(8) 0.111(4) Uani 0.318(9) 1 d D U P A 2
Cl4A Cl 0.0043(13) 0.3400(9) 0.2643(16) 0.095(5) Uani 0.318(9) 1 d D . P A 2
Cl5A Cl 0.272(2) 0.4080(11) 0.156(3) 0.099(8) Uani 0.318(9) 1 d D . P A 2
Cl6A Cl 0.0054(9) 0.4096(4) 0.1440(13) 0.162(7) Uani 0.318(9) 1 d D . P A 2
N1 N 0.2947(4) 0.44924(16) 0.6333(4) 0.0561(13) Uani 1 1 d . . . . .
N2 N 0.2796(4) 0.49615(15) 0.4857(4) 0.0590(13) Uani 1 1 d . . . . .
N3 N 0.4292(4) 0.45718(14) 0.4051(3) 0.0476(12) Uani 1 1 d . . . . .
N4 N 0.4382(4) 0.40087(15) 0.5696(3) 0.0519(12) Uani 1 1 d . . . . .
C1 C 0.2181(5) 0.4785(2) 0.6323(5) 0.0572(16) Uani 1 1 d . . . . .
C2 C 0.1729(5) 0.4719(2) 0.7212(5) 0.0595(17) Uani 1 1 d . . . . .
C3 C 0.0959(5) 0.4919(2) 0.7587(5) 0.0696(19) Uani 1 1 d . . . . .
H3 H 0.063191 0.514770 0.725680 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0680(6) 0.4767(3) 0.8485(6) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.015120 0.489534 0.873963 0.100 Uiso 1 1 calc R U . . .
C5 C 0.1162(7) 0.4443(3) 0.8976(6) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.096335 0.434973 0.956694 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1955(6) 0.4243(3) 0.8620(5) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.229683 0.402164 0.897744 0.094 Uiso 1 1 calc R U . . .
C7 C 0.2231(5) 0.4379(2) 0.7718(5) 0.0637(18) Uani 1 1 d . . . . .
C8 C 0.2995(4) 0.4239(2) 0.7111(4) 0.0533(15) Uani 1 1 d . . . . .
C9 C 0.3664(5) 0.3895(2) 0.7254(5) 0.0645(18) Uani 1 1 d . . . . .
C16 C 0.4268(5) 0.3779(2) 0.6556(5) 0.0601(17) Uani 1 1 d . . . . .
C17 C 0.4858(5) 0.3406(2) 0.6571(5) 0.0630(17) Uani 1 1 d . . . . .
C18 C 0.5014(7) 0.3068(3) 0.7216(6) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.476533 0.306757 0.782238 0.106 Uiso 1 1 calc R U . . .
C19 C 0.5549(7) 0.2727(3) 0.6945(7) 0.095(3) Uani 1 1 d . . . . .
H19 H 0.565786 0.249816 0.736315 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5892(7) 0.2742(3) 0.6080(7) 0.100(3) Uani 1 1 d . . . . .
H20 H 0.621621 0.250989 0.590120 0.120 Uiso 1 1 calc R U . . .
C21 C 0.5819(6) 0.3074(2) 0.5398(6) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.610853 0.306814 0.481531 0.104 Uiso 1 1 calc R U . . .
C22 C 0.5286(5) 0.3407(2) 0.5656(5) 0.0649(18) Uani 1 1 d . . . . .
C23 C 0.5003(5) 0.38042(19) 0.5148(5) 0.0558(16) Uani 1 1 d . . . . .
C24 C 0.5347(4) 0.39499(19) 0.4289(4) 0.0531(16) Uani 1 1 d . . . . .
C25 C 0.5026(4) 0.4323(2) 0.3802(4) 0.0536(16) Uani 1 1 d . . . . .
C26 C 0.7137(5) 0.3683(2) 0.4266(6) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.741116 0.383823 0.484670 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7796(6) 0.3445(3) 0.3829(7) 0.102(3) Uani 1 1 d . . . . .
H27 H 0.851733 0.344476 0.410193 0.123 Uiso 1 1 calc R U . . .
C28 C 0.7378(7) 0.3204(3) 0.2975(7) 0.108(3) Uani 1 1 d . U . . .
H28 H 0.781761 0.303503 0.269583 0.130 Uiso 1 1 calc R U . . .
C29 C 0.6335(6) 0.3215(3) 0.2555(6) 0.089(2) Uani 1 1 d . . . . .
H29 H 0.606146 0.306008 0.197401 0.107 Uiso 1 1 calc R U . . .
C30 C 0.5670(5) 0.3457(2) 0.2991(5) 0.0687(19) Uani 1 1 d . . . . .
H30 H 0.495082 0.345849 0.270442 0.082 Uiso 1 1 calc R U . . .
C31 C 0.6059(5) 0.36922(19) 0.3836(5) 0.0552(16) Uani 1 1 d . . . . .
C32 C 0.5363(4) 0.4495(2) 0.2899(5) 0.0556(16) Uani 1 1 d D . . . .
C33 C 0.6168(5) 0.4385(2) 0.2404(5) 0.0722(19) Uani 1 1 d D . . . .
H33 H 0.658337 0.415732 0.260325 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6323(6) 0.4641(3) 0.1573(6) 0.084(2) Uani 1 1 d . . . . .
H34 H 0.685282 0.458084 0.122343 0.101 Uiso 1 1 calc R U . . .
C35 C 0.5704(6) 0.4968(3) 0.1298(6) 0.080(2) Uani 1 1 d . . . . .
H35 H 0.581077 0.512535 0.074893 0.096 Uiso 1 1 calc R U . . .
C36 C 0.4930(5) 0.5077(2) 0.1789(5) 0.0647(18) Uani 1 1 d . . . . .
H36 H 0.452794 0.530747 0.158809 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4748(5) 0.4838(2) 0.2597(5) 0.0587(17) Uani 1 1 d . . . . .
C38 C 0.4046(4) 0.4879(2) 0.3319(4) 0.0520(15) Uani 1 1 d . . . . .
C39 C 0.3234(5) 0.51532(19) 0.3253(5) 0.0543(15) Uani 1 1 d . . . . .
C40 C 0.2945(5) 0.5422(2) 0.2328(5) 0.0564(16) Uani 1 1 d . . . . .
C41 C 0.2352(5) 0.5273(2) 0.1433(5) 0.0685(19) Uani 1 1 d . . . . .
H41 H 0.215602 0.500087 0.139004 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2042(6) 0.5521(3) 0.0593(5) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.162468 0.541717 -0.000852 0.092 Uiso 1 1 calc R U . . .
C43 C 0.2335(6) 0.5915(3) 0.0628(6) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.213547 0.608171 0.005404 0.108 Uiso 1 1 calc R U . . .
C44 C 0.2932(6) 0.6063(2) 0.1527(7) 0.087(2) Uani 1 1 d . . . . .
H44 H 0.313077 0.633439 0.156447 0.104 Uiso 1 1 calc R U . . .
C45 C 0.3242(5) 0.5821(2) 0.2373(5) 0.0731(19) Uani 1 1 d . . . . .
H45 H 0.365308 0.592669 0.297640 0.088 Uiso 1 1 calc R U . . .
C46 C 0.2606(5) 0.51916(18) 0.4025(5) 0.0529(15) Uani 1 1 d . . . . .
C47 C 0.1706(5) 0.54502(19) 0.4073(5) 0.0604(17) Uani 1 1 d . . . . .
C48 C 0.1153(5) 0.5744(2) 0.3417(5) 0.0713(19) Uani 1 1 d . . . . .
H48 H 0.133391 0.580137 0.279219 0.086 Uiso 1 1 calc R U . . .
C49 C 0.0331(5) 0.5949(2) 0.3705(7) 0.077(2) Uani 1 1 d . . . . .
H49 H -0.004014 0.614511 0.327165 0.093 Uiso 1 1 calc R U . . .
C50 C 0.0060(6) 0.5864(2) 0.4627(7) 0.086(2) Uani 1 1 d . . . . .
H50 H -0.048543 0.600829 0.481262 0.103 Uiso 1 1 calc R U . . .
C51 C 0.0569(6) 0.5573(2) 0.5277(6) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.035820 0.551246 0.588608 0.097 Uiso 1 1 calc R U . . .
C52 C 0.1409(5) 0.5368(2) 0.5014(5) 0.0617(17) Uani 1 1 d . . . . .
C53 C 0.2093(5) 0.5042(2) 0.5495(5) 0.0624(17) Uani 1 1 d . . . . .
C10 C 0.3696(6) 0.3645(2) 0.8212(5) 0.074(2) Uani 1 1 d D . . . .
C11 C 0.4421(6) 0.3753(2) 0.9103(5) 0.084(2) Uani 1 1 d D . . . .
H11 H 0.488206 0.396486 0.906343 0.101 Uiso 1 1 calc R U . . .
C12 C 0.4496(9) 0.3563(4) 1.0037(7) 0.119(4) Uani 1 1 d D . . . .
H12 H 0.497900 0.363933 1.062964 0.143 Uiso 1 1 calc R U . . .
C13 C 0.3786(9) 0.3247(4) 1.0015(8) 0.126(4) Uani 1 1 d D U . . .
H13 H 0.381842 0.310629 1.062795 0.152 Uiso 1 1 calc R U . . .
C14 C 0.3027(9) 0.3121(3) 0.9165(8) 0.129(4) Uani 1 1 d D U . . .
H14 H 0.257667 0.290465 0.920057 0.155 Uiso 1 1 calc R U . . .
C15 C 0.2987(8) 0.3342(3) 0.8242(7) 0.108(3) Uani 1 1 d D . . . .
H15 H 0.247689 0.328033 0.765537 0.129 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'
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'
Sb Sb -0.5866 1.5461 '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
N4 Cu1 N3 97.1(2) . . ?
N4 Cu1 N2 171.2(2) . . ?
N3 Cu1 N2 91.1(2) . . ?
N4 Cu1 N1 91.4(2) . . ?
N3 Cu1 N1 171.5(2) . . ?
N2 Cu1 N1 80.4(2) . . ?
Cl2A Sb1 Cl6A 96.9(6) . . ?
Cl2A Sb1 Cl5A 88.4(11) . . ?
Cl6A Sb1 Cl5A 96.2(11) . . ?
Cl4 Sb1 Cl6 93.3(3) . . ?
Cl2A Sb1 Cl4A 88.3(8) . . ?
Cl6A Sb1 Cl4A 74.5(8) . . ?
Cl5A Sb1 Cl4A 169.7(12) . . ?
Cl2A Sb1 Cl1A 90.9(5) . . ?
Cl6A Sb1 Cl1A 170.7(6) . . ?
Cl5A Sb1 Cl1A 89.0(11) . . ?
Cl4A Sb1 Cl1A 100.8(7) . . ?
Cl4 Sb1 Cl3 91.5(2) . . ?
Cl6 Sb1 Cl3 174.9(2) . . ?
Cl4 Sb1 Cl1 91.1(5) . . ?
Cl6 Sb1 Cl1 89.4(5) . . ?
Cl3 Sb1 Cl1 88.7(5) . . ?
Cl4 Sb1 Cl2 83.9(3) . . ?
Cl6 Sb1 Cl2 95.1(4) . . ?
Cl3 Sb1 Cl2 87.3(4) . . ?
Cl1 Sb1 Cl2 173.5(5) . . ?
Cl4 Sb1 Cl5 179.16(18) . . ?
Cl6 Sb1 Cl5 87.1(2) . . ?
Cl3 Sb1 Cl5 88.13(19) . . ?
Cl1 Sb1 Cl5 89.7(4) . . ?
Cl2 Sb1 Cl5 95.3(3) . . ?
Cl2A Sb1 Cl3A 177.4(4) . . ?
Cl6A Sb1 Cl3A 85.3(5) . . ?
Cl5A Sb1 Cl3A 89.9(11) . . ?
Cl4A Sb1 Cl3A 93.8(8) . . ?
Cl1A Sb1 Cl3A 87.1(4) . . ?
C8 N1 C1 111.2(5) . . ?
C8 N1 Cu1 131.2(5) . . ?
C1 N1 Cu1 117.5(4) . . ?
C46 N2 C53 111.6(5) . . ?
C46 N2 Cu1 131.9(4) . . ?
C53 N2 Cu1 115.5(4) . . ?
C25 N3 C38 109.8(5) . . ?
C25 N3 Cu1 124.0(4) . . ?
C38 N3 Cu1 126.1(4) . . ?
C23 N4 C16 110.0(5) . . ?
C23 N4 Cu1 122.7(4) . . ?
C16 N4 Cu1 126.9(4) . . ?
C53 C1 N1 111.9(6) . . ?
C53 C1 C2 140.3(6) . . ?
N1 C1 C2 107.7(6) . . ?
C3 C2 C7 120.8(6) . . ?
C3 C2 C1 132.6(7) . . ?
C7 C2 C1 106.6(6) . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.0(7) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 119.4(7) . . ?
C2 C7 C8 106.7(6) . . ?
C6 C7 C8 133.9(7) . . ?
N1 C8 C9 122.5(6) . . ?
N1 C8 C7 107.7(6) . . ?
C9 C8 C7 129.8(6) . . ?
C16 C9 C8 123.2(6) . . ?
C16 C9 C10 119.7(6) . . ?
C8 C9 C10 117.1(6) . . ?
C9 C16 N4 124.6(6) . . ?
C9 C16 C17 126.6(6) . . ?
N4 C16 C17 108.8(5) . . ?
C18 C17 C22 119.3(7) . . ?
C18 C17 C16 134.1(7) . . ?
C22 C17 C16 106.5(6) . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 118.0(8) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 126.9(8) . . ?
C19 C20 H20 116.5 . . ?
C21 C20 H20 116.5 . . ?
C22 C21 C20 115.2(8) . . ?
C22 C21 H21 122.4 . . ?
C20 C21 H21 122.4 . . ?
C21 C22 C17 120.8(7) . . ?
C21 C22 C23 132.8(7) . . ?
C17 C22 C23 106.4(6) . . ?
N4 C23 C24 126.2(6) . . ?
N4 C23 C22 108.1(6) . . ?
C24 C23 C22 125.7(6) . . ?
C23 C24 C25 124.0(6) . . ?
C23 C24 C31 118.2(6) . . ?
C25 C24 C31 117.7(6) . . ?
N3 C25 C24 124.9(6) . . ?
N3 C25 C32 108.3(6) . . ?
C24 C25 C32 126.7(6) . . ?
C27 C26 C31 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C31 C26 H26 120.0 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.1(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.1(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 119.0(6) . . ?
C30 C31 C24 120.5(6) . . ?
C26 C31 C24 120.5(6) . . ?
C37 C32 C33 121.1(6) . . ?
C37 C32 C25 107.1(5) . . ?
C33 C32 C25 131.7(6) . . ?
C32 C33 C34 116.8(7) . . ?
C32 C33 H33 121.6 . . ?
C34 C33 H33 121.6 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 122.8(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 119.1(7) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C32 119.9(6) . . ?
C36 C37 C38 133.4(7) . . ?
C32 C37 C38 106.5(6) . . ?
C39 C38 N3 125.4(5) . . ?
C39 C38 C37 126.4(6) . . ?
N3 C38 C37 108.0(5) . . ?
C38 C39 C46 123.6(6) . . ?
C38 C39 C40 119.7(5) . . ?
C46 C39 C40 116.7(5) . . ?
C41 C40 C45 119.2(6) . . ?
C41 C40 C39 119.8(6) . . ?
C45 C40 C39 121.0(6) . . ?
C40 C41 C42 120.3(7) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 121.0(7) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 118.4(7) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 121.5(7) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C40 119.7(7) . . ?
C44 C45 H45 120.2 . . ?
C40 C45 H45 120.2 . . ?
N2 C46 C39 120.7(5) . . ?
N2 C46 C47 107.9(6) . . ?
C39 C46 C47 131.4(6) . . ?
C48 C47 C52 119.0(6) . . ?
C48 C47 C46 133.5(7) . . ?
C52 C47 C46 107.5(6) . . ?
C49 C48 C47 119.4(7) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 121.7(7) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C52 119.0(8) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C47 120.5(7) . . ?
C51 C52 C53 133.6(7) . . ?
C47 C52 C53 105.9(6) . . ?
C1 C53 N2 114.5(6) . . ?
C1 C53 C52 138.2(6) . . ?
N2 C53 C52 107.0(6) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 C9 121.8(7) . . ?
C11 C10 C9 117.9(7) . . ?
C12 C11 C10 123.7(9) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 113.9(10) . . ?
C11 C12 H12 123.1 . . ?
C13 C12 H12 123.1 . . ?
C12 C13 C14 126.3(10) . . ?
C12 C13 H13 116.8 . . ?
C14 C13 H13 116.8 . . ?
C13 C14 C15 115.8(10) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
C10 C15 C14 120.1(9) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
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 N4 1.890(5) . ?
Cu1 N3 1.913(5) . ?
Cu1 N2 1.914(5) . ?
Cu1 N1 1.915(5) . ?
Sb1 Cl2A 2.225(8) . ?
Sb1 Cl4 2.296(4) . ?
Sb1 Cl6A 2.300(8) . ?
Sb1 Cl5A 2.314(10) . ?
Sb1 Cl6 2.326(5) . ?
Sb1 Cl4A 2.327(9) . ?
Sb1 Cl1A 2.353(6) . ?
Sb1 Cl3 2.356(4) . ?
Sb1 Cl1 2.356(5) . ?
Sb1 Cl2 2.374(6) . ?
Sb1 Cl5 2.385(4) . ?
Sb1 Cl3A 2.395(7) . ?
N1 C8 1.320(8) . ?
N1 C1 1.385(8) . ?
N2 C46 1.320(8) . ?
N2 C53 1.398(8) . ?
N3 C25 1.352(7) . ?
N3 C38 1.392(8) . ?
N4 C23 1.373(8) . ?
N4 C16 1.404(8) . ?
C1 C53 1.374(9) . ?
C1 C2 1.444(8) . ?
C2 C3 1.377(8) . ?
C2 C7 1.395(9) . ?
C3 C4 1.409(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.337(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.481(9) . ?
C8 C9 1.417(9) . ?
C9 C16 1.391(9) . ?
C9 C10 1.510(10) . ?
C16 C17 1.449(9) . ?
C17 C18 1.394(10) . ?
C17 C22 1.441(9) . ?
C18 C19 1.410(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.319(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.483(9) . ?
C23 C24 1.398(8) . ?
C24 C25 1.411(9) . ?
C24 C31 1.476(8) . ?
C25 C32 1.476(8) . ?
C26 C27 1.379(10) . ?
C26 C31 1.395(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.351(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C32 C37 1.396(9) . ?
C32 C33 1.396(7) . ?
C33 C34 1.439(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.347(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.465(8) . ?
C38 C39 1.378(8) . ?
C39 C46 1.445(8) . ?
C39 C40 1.497(9) . ?
C40 C41 1.364(8) . ?
C40 C45 1.368(9) . ?
C41 C42 1.373(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.353(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.461(8) . ?
C47 C48 1.395(9) . ?
C47 C52 1.411(9) . ?
C48 C49 1.386(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.363(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.453(9) . ?
C10 C15 1.366(11) . ?
C10 C11 1.391(7) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
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
N3 Cu1 N4 C23 -7.4(5) . . . . ?
N1 Cu1 N4 C23 173.1(4) . . . . ?
N3 Cu1 N4 C16 -179.0(5) . . . . ?
N1 Cu1 N4 C16 1.5(5) . . . . ?
C8 N1 C1 C53 -177.6(5) . . . . ?
Cu1 N1 C1 C53 -1.7(7) . . . . ?
C8 N1 C1 C2 2.5(7) . . . . ?
Cu1 N1 C1 C2 178.5(4) . . . . ?
C53 C1 C2 C3 -0.7(13) . . . . ?
N1 C1 C2 C3 179.0(6) . . . . ?
C53 C1 C2 C7 179.0(8) . . . . ?
N1 C1 C2 C7 -1.2(7) . . . . ?
C7 C2 C3 C4 -1.0(10) . . . . ?
C1 C2 C3 C4 178.7(6) . . . . ?
C2 C3 C4 C5 1.4(11) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 C7 -1.6(12) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?
C3 C2 C7 C8 179.5(5) . . . . ?
C1 C2 C7 C8 -0.3(7) . . . . ?
C5 C6 C7 C2 1.9(10) . . . . ?
C5 C6 C7 C8 -178.2(7) . . . . ?
C1 N1 C8 C9 175.6(5) . . . . ?
Cu1 N1 C8 C9 0.3(9) . . . . ?
C1 N1 C8 C7 -2.7(7) . . . . ?
Cu1 N1 C8 C7 -178.0(4) . . . . ?
C2 C7 C8 N1 1.9(7) . . . . ?
C6 C7 C8 N1 -178.1(7) . . . . ?
C2 C7 C8 C9 -176.3(6) . . . . ?
C6 C7 C8 C9 3.8(12) . . . . ?
N1 C8 C9 C16 -4.6(10) . . . . ?
C7 C8 C9 C16 173.2(6) . . . . ?
N1 C8 C9 C10 176.2(6) . . . . ?
C7 C8 C9 C10 -5.9(10) . . . . ?
C8 C9 C16 N4 7.4(10) . . . . ?
C10 C9 C16 N4 -173.4(6) . . . . ?
C8 C9 C16 C17 -171.1(6) . . . . ?
C10 C9 C16 C17 8.1(10) . . . . ?
C23 N4 C16 C9 -178.2(6) . . . . ?
Cu1 N4 C16 C9 -5.7(9) . . . . ?
C23 N4 C16 C17 0.5(7) . . . . ?
Cu1 N4 C16 C17 173.0(4) . . . . ?
C9 C16 C17 C18 0.0(12) . . . . ?
N4 C16 C17 C18 -178.7(7) . . . . ?
C9 C16 C17 C22 175.6(6) . . . . ?
N4 C16 C17 C22 -3.2(7) . . . . ?
C22 C17 C18 C19 -2.5(11) . . . . ?
C16 C17 C18 C19 172.6(7) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C18 C19 C20 C21 2.7(15) . . . . ?
C19 C20 C21 C22 -3.2(14) . . . . ?
C20 C21 C22 C17 0.7(11) . . . . ?
C20 C21 C22 C23 -177.7(7) . . . . ?
C18 C17 C22 C21 1.9(10) . . . . ?
C16 C17 C22 C21 -174.4(6) . . . . ?
C18 C17 C22 C23 -179.3(6) . . . . ?
C16 C17 C22 C23 4.4(7) . . . . ?
C16 N4 C23 C24 -175.3(5) . . . . ?
Cu1 N4 C23 C24 11.8(8) . . . . ?
C16 N4 C23 C22 2.2(6) . . . . ?
Cu1 N4 C23 C22 -170.6(4) . . . . ?
C21 C22 C23 N4 174.4(7) . . . . ?
C17 C22 C23 N4 -4.2(6) . . . . ?
C21 C22 C23 C24 -8.0(11) . . . . ?
C17 C22 C23 C24 173.4(6) . . . . ?
N4 C23 C24 C25 -5.5(9) . . . . ?
C22 C23 C24 C25 177.3(5) . . . . ?
N4 C23 C24 C31 176.8(5) . . . . ?
C22 C23 C24 C31 -0.3(9) . . . . ?
C38 N3 C25 C24 -170.6(5) . . . . ?
Cu1 N3 C25 C24 7.7(7) . . . . ?
C38 N3 C25 C32 5.3(6) . . . . ?
Cu1 N3 C25 C32 -176.3(3) . . . . ?
C23 C24 C25 N3 -5.2(9) . . . . ?
C31 C24 C25 N3 172.5(5) . . . . ?
C23 C24 C25 C32 179.6(5) . . . . ?
C31 C24 C25 C32 -2.7(8) . . . . ?
C31 C26 C27 C28 -1.9(13) . . . . ?
C26 C27 C28 C29 2.4(15) . . . . ?
C27 C28 C29 C30 -2.0(15) . . . . ?
C28 C29 C30 C31 1.2(13) . . . . ?
C29 C30 C31 C26 -0.7(11) . . . . ?
C29 C30 C31 C24 179.6(7) . . . . ?
C27 C26 C31 C30 1.1(11) . . . . ?
C27 C26 C31 C24 -179.3(7) . . . . ?
C23 C24 C31 C30 98.2(7) . . . . ?
C25 C24 C31 C30 -79.6(8) . . . . ?
C23 C24 C31 C26 -81.5(8) . . . . ?
C25 C24 C31 C26 100.7(7) . . . . ?
N3 C25 C32 C37 -3.6(6) . . . . ?
C24 C25 C32 C37 172.2(5) . . . . ?
N3 C25 C32 C33 172.3(6) . . . . ?
C24 C25 C32 C33 -11.9(10) . . . . ?
C37 C32 C33 C34 -0.3(9) . . . . ?
C25 C32 C33 C34 -175.8(6) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C34 C35 C36 C37 -1.4(11) . . . . ?
C35 C36 C37 C32 0.6(9) . . . . ?
C35 C36 C37 C38 175.5(6) . . . . ?
C33 C32 C37 C36 0.2(9) . . . . ?
C25 C32 C37 C36 176.7(5) . . . . ?
C33 C32 C37 C38 -175.9(5) . . . . ?
C25 C32 C37 C38 0.6(6) . . . . ?
C25 N3 C38 C39 170.9(5) . . . . ?
Cu1 N3 C38 C39 -7.3(8) . . . . ?
C25 N3 C38 C37 -5.0(6) . . . . ?
Cu1 N3 C38 C37 176.7(3) . . . . ?
C36 C37 C38 C39 11.3(10) . . . . ?
C32 C37 C38 C39 -173.3(5) . . . . ?
C36 C37 C38 N3 -172.8(6) . . . . ?
C32 C37 C38 N3 2.6(6) . . . . ?
N3 C38 C39 C46 8.3(9) . . . . ?
C37 C38 C39 C46 -176.5(5) . . . . ?
N3 C38 C39 C40 -169.8(5) . . . . ?
C37 C38 C39 C40 5.4(9) . . . . ?
C38 C39 C40 C41 78.8(8) . . . . ?
C46 C39 C40 C41 -99.5(7) . . . . ?
C38 C39 C40 C45 -103.1(7) . . . . ?
C46 C39 C40 C45 78.7(8) . . . . ?
C45 C40 C41 C42 -1.1(10) . . . . ?
C39 C40 C41 C42 177.1(6) . . . . ?
C40 C41 C42 C43 1.4(11) . . . . ?
C41 C42 C43 C44 -1.2(12) . . . . ?
C42 C43 C44 C45 0.8(13) . . . . ?
C43 C44 C45 C40 -0.6(12) . . . . ?
C41 C40 C45 C44 0.7(11) . . . . ?
C39 C40 C45 C44 -177.5(7) . . . . ?
C53 N2 C46 C39 -179.1(5) . . . . ?
Cu1 N2 C46 C39 -11.0(9) . . . . ?
C53 N2 C46 C47 -0.4(7) . . . . ?
Cu1 N2 C46 C47 167.8(4) . . . . ?
C38 C39 C46 N2 0.8(9) . . . . ?
C40 C39 C46 N2 178.9(5) . . . . ?
C38 C39 C46 C47 -177.6(6) . . . . ?
C40 C39 C46 C47 0.5(9) . . . . ?
N2 C46 C47 C48 -178.9(6) . . . . ?
C39 C46 C47 C48 -0.4(11) . . . . ?
N2 C46 C47 C52 2.4(7) . . . . ?
C39 C46 C47 C52 -179.0(6) . . . . ?
C52 C47 C48 C49 0.4(9) . . . . ?
C46 C47 C48 C49 -178.2(6) . . . . ?
C47 C48 C49 C50 -0.1(11) . . . . ?
C48 C49 C50 C51 -1.3(12) . . . . ?
C49 C50 C51 C52 2.3(12) . . . . ?
C50 C51 C52 C47 -2.1(10) . . . . ?
C50 C51 C52 C53 -178.1(7) . . . . ?
C48 C47 C52 C51 0.8(9) . . . . ?
C46 C47 C52 C51 179.6(6) . . . . ?
C48 C47 C52 C53 177.7(6) . . . . ?
C46 C47 C52 C53 -3.4(7) . . . . ?
N1 C1 C53 N2 -1.2(8) . . . . ?
C2 C1 C53 N2 178.5(7) . . . . ?
N1 C1 C53 C52 172.5(7) . . . . ?
C2 C1 C53 C52 -7.8(15) . . . . ?
C46 N2 C53 C1 173.9(5) . . . . ?
Cu1 N2 C53 C1 3.6(7) . . . . ?
C46 N2 C53 C52 -1.8(7) . . . . ?
Cu1 N2 C53 C52 -172.0(4) . . . . ?
C51 C52 C53 C1 5.6(14) . . . . ?
C47 C52 C53 C1 -170.8(8) . . . . ?
C51 C52 C53 N2 179.6(7) . . . . ?
C47 C52 C53 N2 3.2(7) . . . . ?
C16 C9 C10 C15 -92.8(9) . . . . ?
C8 C9 C10 C15 86.4(9) . . . . ?
C16 C9 C10 C11 92.1(8) . . . . ?
C8 C9 C10 C11 -88.7(8) . . . . ?
C15 C10 C11 C12 1.6(12) . . . . ?
C9 C10 C11 C12 176.7(8) . . . . ?
C10 C11 C12 C13 0.8(13) . . . . ?
C11 C12 C13 C14 -1.3(16) . . . . ?
C12 C13 C14 C15 -0.5(16) . . . . ?
C11 C10 C15 C14 -3.5(13) . . . . ?
C9 C10 C15 C14 -178.5(8) . . . . ?
C13 C14 C15 C10 2.9(14) . . . . ?
