#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307023.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_4307023
loop_
_publ_author_name
'Bhavesh A. Gandhi'
'Omar Green'
'Judith N. Burstyn'
_publ_contact_author_address
;University of Wisconsin-Madison
Department of Chemistry
1101 University Ave
Madison, WI 53706
;
_publ_contact_author_email       burstyn@chem.wisc.edu
_publ_contact_author_fax         608-262-6143
_publ_contact_author_name        'Judith N. Burstyn'
_publ_contact_author_phone       608-262-0328
_publ_section_title
;
Facile Oxidation-Based Synthesis of Sterically Encumbered Four-Coordinate
Bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) and Related
Three-Coordinate Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3816
_journal_page_last               3825
_journal_paper_doi               10.1021/ic0615224
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H48 Cu F6 N4 Sb'
_chemical_formula_weight         884.11
_chemical_name_systematic
; 
 bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) hexafluoroantimonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.8330(10)
_cell_angle_beta                 109.7370(10)
_cell_angle_gamma                107.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1995(5)
_cell_length_b                   13.6275(6)
_cell_length_c                   14.4027(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2114.31(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17554
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS V.2.05, Bruker AXS(2004))'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.5324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                7122
_reflns_number_total             8527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615224si20060811_013930.cif
_cod_data_source_block           dtp2CuBC24F20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2114.31(15)
_cod_database_code               4307023
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.552587(15) 0.226288(13) 0.132214(12) 0.02364(6) Uani 1 1 d . . .
Cu Cu 0.97893(3) 0.74371(2) 0.24964(2) 0.02011(8) Uani 1 1 d . . .
F1 F 0.6221(2) 0.35854(14) 0.21023(15) 0.0626(6) Uani 1 1 d . . .
F2 F 0.71074(16) 0.21549(16) 0.17194(16) 0.0580(5) Uani 1 1 d . . .
F3 F 0.4845(2) 0.09098(15) 0.05960(16) 0.0749(7) Uani 1 1 d . . .
F4 F 0.39390(16) 0.23219(17) 0.09701(17) 0.0648(6) Uani 1 1 d . . .
F5 F 0.53594(16) 0.16711(15) 0.24371(13) 0.0504(5) Uani 1 1 d . . .
F6 F 0.57032(17) 0.28507(16) 0.02195(13) 0.0542(5) Uani 1 1 d . . .
N1 N 0.94288(17) 0.58874(14) 0.19411(15) 0.0184(4) Uani 1 1 d . . .
N2 N 1.07216(17) 0.70576(15) 0.39115(15) 0.0200(4) Uani 1 1 d . . .
N3 N 0.84582(17) 0.81457(15) 0.22307(14) 0.0183(4) Uani 1 1 d . . .
N4 N 1.07671(17) 0.87491(15) 0.19788(14) 0.0197(4) Uani 1 1 d . . .
C1 C 0.8818(2) 0.53167(19) 0.10167(19) 0.0229(5) Uani 1 1 d . . .
C2 C 0.8755(2) 0.4272(2) 0.0832(2) 0.0312(6) Uani 1 1 d . . .
H2 H 0.8318 0.3880 0.0174 0.037 Uiso 1 1 calc R . .
C3 C 0.9312(2) 0.38244(19) 0.1585(2) 0.0282(6) Uani 1 1 d . . .
H3 H 0.9267 0.3120 0.1453 0.034 Uiso 1 1 calc R . .
C4 C 0.9948(2) 0.43911(19) 0.2549(2) 0.0254(5) Uani 1 1 d . . .
C5 C 1.0531(3) 0.3925(2) 0.3350(2) 0.0348(6) Uani 1 1 d . . .
H5 H 1.0497 0.3224 0.3222 0.042 Uiso 1 1 calc R . .
C6 C 1.1123(3) 0.4467(2) 0.4279(2) 0.0405(7) Uani 1 1 d . . .
H6 H 1.1503 0.4147 0.4807 0.049 Uiso 1 1 calc R . .
C7 C 1.1191(3) 0.5525(2) 0.4487(2) 0.0315(6) Uani 1 1 d . . .
C8 C 1.1812(3) 0.6092(2) 0.5465(2) 0.0409(7) Uani 1 1 d . . .
H8 H 1.2181 0.5773 0.5999 0.049 Uiso 1 1 calc R . .
C9 C 1.1879(3) 0.7102(2) 0.5640(2) 0.0359(7) Uani 1 1 d . . .
H9 H 1.2305 0.7492 0.6300 0.043 Uiso 1 1 calc R . .
C10 C 1.1325(2) 0.75751(19) 0.48536(19) 0.0248(5) Uani 1 1 d . . .
C11 C 1.0646(2) 0.60295(18) 0.37232(19) 0.0221(5) Uani 1 1 d . . .
C12 C 0.9989(2) 0.54373(18) 0.27088(18) 0.0205(5) Uani 1 1 d . . .
C13 C 0.8104(2) 0.57625(19) 0.01430(19) 0.0256(5) Uani 1 1 d . . .
C14 C 0.7681(3) 0.5058(2) -0.0868(2) 0.0379(7) Uani 1 1 d . . .
H14A H 0.8401 0.4955 -0.0960 0.057 Uiso 1 1 calc R . .
H14B H 0.7285 0.5391 -0.1409 0.057 Uiso 1 1 calc R . .
H14C H 0.7087 0.4380 -0.0880 0.057 Uiso 1 1 calc R . .
C15 C 0.8908(3) 0.6843(2) 0.0067(2) 0.0312(6) Uani 1 1 d . . .
H15A H 0.9181 0.7326 0.0693 0.047 Uiso 1 1 calc R . .
H15B H 0.8424 0.7108 -0.0489 0.047 Uiso 1 1 calc R . .
H15C H 0.9634 0.6788 -0.0051 0.047 Uiso 1 1 calc R . .
C16 C 0.6955(2) 0.5836(2) 0.0313(2) 0.0335(6) Uani 1 1 d . . .
H16A H 0.6450 0.5143 0.0366 0.050 Uiso 1 1 calc R . .
H16B H 0.6467 0.6089 -0.0251 0.050 Uiso 1 1 calc R . .
H16C H 0.7215 0.6323 0.0933 0.050 Uiso 1 1 calc R . .
C17 C 1.1481(2) 0.87213(19) 0.51587(18) 0.0259(6) Uani 1 1 d . . .
C18 C 1.0874(3) 0.9230(2) 0.43095(19) 0.0339(7) Uani 1 1 d . . .
H18A H 1.1205 0.9192 0.3782 0.051 Uiso 1 1 calc R . .
H18B H 1.1050 0.9964 0.4563 0.051 Uiso 1 1 calc R . .
H18C H 0.9976 0.8862 0.4036 0.051 Uiso 1 1 calc R . .
C19 C 1.0921(3) 0.8773(2) 0.5965(2) 0.0365(7) Uani 1 1 d . . .
H19A H 1.1011 0.9499 0.6167 0.055 Uiso 1 1 calc R . .
H19B H 1.1355 0.8509 0.6547 0.055 Uiso 1 1 calc R . .
H19C H 1.0039 0.8343 0.5691 0.055 Uiso 1 1 calc R . .
C20 C 1.2882(2) 0.9360(2) 0.5611(2) 0.0360(7) Uani 1 1 d . . .
H20A H 1.3252 0.9303 0.5112 0.054 Uiso 1 1 calc R . .
H20B H 1.3281 0.9088 0.6201 0.054 Uiso 1 1 calc R . .
H20C H 1.3002 1.0096 0.5806 0.054 Uiso 1 1 calc R . .
C21 C 0.7364(2) 0.78877(18) 0.23452(18) 0.0205(5) Uani 1 1 d . . .
C22 C 0.6577(2) 0.8486(2) 0.20318(19) 0.0263(6) Uani 1 1 d . . .
H22 H 0.5796 0.8275 0.2103 0.032 Uiso 1 1 calc R . .
C23 C 0.6925(2) 0.9353(2) 0.16331(19) 0.0261(6) Uani 1 1 d . . .
H23 H 0.6390 0.9746 0.1422 0.031 Uiso 1 1 calc R . .
C24 C 0.8078(2) 0.96648(19) 0.15334(18) 0.0227(5) Uani 1 1 d . . .
C25 C 0.8486(3) 1.0597(2) 0.1158(2) 0.0326(6) Uani 1 1 d . . .
H25 H 0.7965 1.1004 0.0958 0.039 Uiso 1 1 calc R . .
C26 C 0.9599(3) 1.0906(2) 0.1085(2) 0.0388(7) Uani 1 1 d . . .
H26 H 0.9866 1.1535 0.0841 0.047 Uiso 1 1 calc R . .
C27 C 1.0392(3) 1.0300(2) 0.1371(2) 0.0320(6) Uani 1 1 d . . .
C28 C 1.1555(3) 1.0626(2) 0.1281(3) 0.0427(8) Uani 1 1 d . . .
H28 H 1.1832 1.1258 0.1043 0.051 Uiso 1 1 calc R . .
C29 C 1.2279(3) 1.0020(2) 0.1542(2) 0.0361(7) Uani 1 1 d . . .
H29 H 1.3078 1.0243 0.1503 0.043 Uiso 1 1 calc R . .
C30 C 1.1860(2) 0.90708(19) 0.18666(19) 0.0239(5) Uani 1 1 d . . .
C31 C 1.0025(2) 0.93597(18) 0.17276(18) 0.0210(5) Uani 1 1 d . . .
C32 C 0.8827(2) 0.90341(18) 0.18320(17) 0.0192(5) Uani 1 1 d . . .
C33 C 0.6902(2) 0.69884(19) 0.2866(2) 0.0258(5) Uani 1 1 d . . .
C34 C 0.5545(2) 0.6318(2) 0.2213(2) 0.0380(7) Uani 1 1 d . . .
H34A H 0.5495 0.6083 0.1541 0.057 Uiso 1 1 calc R . .
H34B H 0.5011 0.6738 0.2167 0.057 Uiso 1 1 calc R . .
H34C H 0.5271 0.5708 0.2518 0.057 Uiso 1 1 calc R . .
C35 C 0.6942(3) 0.7468(2) 0.3860(2) 0.0425(7) Uani 1 1 d . . .
H35A H 0.6595 0.6911 0.4191 0.064 Uiso 1 1 calc R . .
H35B H 0.6454 0.7934 0.3739 0.064 Uiso 1 1 calc R . .
H35C H 0.7803 0.7868 0.4289 0.064 Uiso 1 1 calc R . .
C36 C 0.7625(3) 0.6238(2) 0.3069(2) 0.0340(6) Uani 1 1 d . . .
H36A H 0.7620 0.5932 0.2437 0.051 Uiso 1 1 calc R . .
H36B H 0.7239 0.5680 0.3381 0.051 Uiso 1 1 calc R . .
H36C H 0.8482 0.6619 0.3520 0.051 Uiso 1 1 calc R . .
C37 C 1.2753(2) 0.84471(19) 0.2082(2) 0.0245(5) Uani 1 1 d . . .
C38 C 1.2233(2) 0.7373(2) 0.2317(2) 0.0334(6) Uani 1 1 d . . .
H38A H 1.1462 0.6968 0.1761 0.050 Uiso 1 1 calc R . .
H38B H 1.2064 0.7442 0.2931 0.050 Uiso 1 1 calc R . .
H38C H 1.2837 0.7014 0.2410 0.050 Uiso 1 1 calc R . .
C39 C 1.3948(2) 0.9083(2) 0.2963(2) 0.0359(7) Uani 1 1 d . . .
H39A H 1.3753 0.9194 0.3558 0.054 Uiso 1 1 calc R . .
H39B H 1.4323 0.9760 0.2794 0.054 Uiso 1 1 calc R . .
H39C H 1.4531 0.8699 0.3100 0.054 Uiso 1 1 calc R . .
C40 C 1.3055(3) 0.8293(2) 0.1143(2) 0.0308(6) Uani 1 1 d . . .
H40A H 1.3539 0.7824 0.1232 0.046 Uiso 1 1 calc R . .
H40B H 1.3536 0.8971 0.1041 0.046 Uiso 1 1 calc R . .
H40C H 1.2282 0.7985 0.0559 0.046 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
F4 Sb F1 91.66(10) . . ?
F4 Sb F6 90.91(8) . . ?
F1 Sb F6 90.24(9) . . ?
F4 Sb F3 89.17(11) . . ?
F1 Sb F3 177.26(9) . . ?
F6 Sb F3 92.36(10) . . ?
F4 Sb F2 177.10(8) . . ?
F1 Sb F2 89.18(10) . . ?
F6 Sb F2 91.87(8) . . ?
F3 Sb F2 89.87(10) . . ?
F4 Sb F5 89.51(8) . . ?
F1 Sb F5 89.69(9) . . ?
F6 Sb F5 179.58(8) . . ?
F3 Sb F5 87.70(10) . . ?
F2 Sb F5 87.72(8) . . ?
N3 Cu N1 124.44(7) . . ?
N3 Cu N4 84.51(7) . . ?
N1 Cu N4 123.92(7) . . ?
N3 Cu N2 125.15(7) . . ?
N1 Cu N2 84.48(7) . . ?
N4 Cu N2 119.29(7) . . ?
C1 N1 C12 119.0(2) . . ?
C1 N1 Cu 132.32(16) . . ?
C12 N1 Cu 108.62(15) . . ?
C10 N2 C11 118.2(2) . . ?
C10 N2 Cu 135.30(16) . . ?
C11 N2 Cu 106.47(15) . . ?
C21 N3 C32 118.41(19) . . ?
C21 N3 Cu 132.78(16) . . ?
C32 N3 Cu 108.78(14) . . ?
C30 N4 C31 118.2(2) . . ?
C30 N4 Cu 135.18(16) . . ?
C31 N4 Cu 106.64(15) . . ?
N1 C1 C2 120.8(2) . . ?
N1 C1 C13 121.0(2) . . ?
C2 C1 C13 118.0(2) . . ?
C3 C2 C1 120.5(2) . . ?
C2 C3 C4 120.1(2) . . ?
C3 C4 C12 117.9(2) . . ?
C3 C4 C5 120.7(2) . . ?
C12 C4 C5 121.4(2) . . ?
C6 C5 C4 120.5(2) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C7 C11 118.1(2) . . ?
C8 C7 C6 120.5(2) . . ?
C11 C7 C6 121.4(2) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 120.5(3) . . ?
N2 C10 C9 121.8(2) . . ?
N2 C10 C17 123.3(2) . . ?
C9 C10 C17 115.0(2) . . ?
N2 C11 C7 122.0(2) . . ?
N2 C11 C12 119.9(2) . . ?
C7 C11 C12 118.1(2) . . ?
N1 C12 C4 121.6(2) . . ?
N1 C12 C11 120.5(2) . . ?
C4 C12 C11 117.9(2) . . ?
C15 C13 C16 110.0(2) . . ?
C15 C13 C14 106.7(2) . . ?
C16 C13 C14 108.6(2) . . ?
C15 C13 C1 111.6(2) . . ?
C16 C13 C1 108.2(2) . . ?
C14 C13 C1 111.7(2) . . ?
C18 C17 C10 114.9(2) . . ?
C18 C17 C19 108.2(2) . . ?
C10 C17 C19 108.4(2) . . ?
C18 C17 C20 108.0(2) . . ?
C10 C17 C20 108.2(2) . . ?
C19 C17 C20 109.1(2) . . ?
N3 C21 C22 121.2(2) . . ?
N3 C21 C33 123.7(2) . . ?
C22 C21 C33 115.0(2) . . ?
C23 C22 C21 120.8(2) . . ?
C22 C23 C24 119.5(2) . . ?
C23 C24 C32 118.1(2) . . ?
C23 C24 C25 120.5(2) . . ?
C32 C24 C25 121.4(2) . . ?
C26 C25 C24 120.4(2) . . ?
C25 C26 C27 120.7(3) . . ?
C28 C27 C31 118.4(2) . . ?
C28 C27 C26 120.2(2) . . ?
C31 C27 C26 121.3(2) . . ?
C29 C28 C27 118.8(3) . . ?
C28 C29 C30 120.8(2) . . ?
N4 C30 C29 121.7(2) . . ?
N4 C30 C37 123.5(2) . . ?
C29 C30 C37 114.8(2) . . ?
N4 C31 C27 122.0(2) . . ?
N4 C31 C32 119.9(2) . . ?
C27 C31 C32 118.1(2) . . ?
N3 C32 C24 121.9(2) . . ?
N3 C32 C31 120.1(2) . . ?
C24 C32 C31 118.0(2) . . ?
C36 C33 C35 108.5(2) . . ?
C36 C33 C21 115.9(2) . . ?
C35 C33 C21 107.5(2) . . ?
C36 C33 C34 106.3(2) . . ?
C35 C33 C34 109.0(2) . . ?
C21 C33 C34 109.4(2) . . ?
C38 C37 C39 109.1(2) . . ?
C38 C37 C40 107.1(2) . . ?
C39 C37 C40 109.4(2) . . ?
C38 C37 C30 114.4(2) . . ?
C39 C37 C30 108.7(2) . . ?
C40 C37 C30 108.0(2) . . ?
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
Sb F4 1.8568(17) . ?
Sb F1 1.8577(17) . ?
Sb F6 1.8608(16) . ?
Sb F3 1.8626(18) . ?
Sb F2 1.8730(16) . ?
Sb F5 1.8756(16) . ?
Cu N3 2.0717(19) . ?
Cu N1 2.0785(19) . ?
Cu N4 2.145(2) . ?
Cu N2 2.1480(19) . ?
N1 C1 1.344(3) . ?
N1 C12 1.371(3) . ?
N2 C10 1.339(3) . ?
N2 C11 1.382(3) . ?
N3 C21 1.341(3) . ?
N3 C32 1.381(3) . ?
N4 C30 1.338(3) . ?
N4 C31 1.383(3) . ?
C1 C2 1.408(3) . ?
C1 C13 1.540(3) . ?
C2 C3 1.353(4) . ?
C3 C4 1.388(4) . ?
C4 C12 1.416(3) . ?
C4 C5 1.427(4) . ?
C5 C6 1.334(4) . ?
C6 C7 1.429(4) . ?
C7 C8 1.403(4) . ?
C7 C11 1.409(3) . ?
C8 C9 1.359(4) . ?
C9 C10 1.407(4) . ?
C10 C17 1.537(3) . ?
C11 C12 1.458(3) . ?
C13 C15 1.532(4) . ?
C13 C16 1.533(4) . ?
C13 C14 1.535(3) . ?
C17 C18 1.520(3) . ?
C17 C19 1.542(4) . ?
C17 C20 1.544(4) . ?
C21 C22 1.418(3) . ?
C21 C33 1.528(3) . ?
C22 C23 1.353(4) . ?
C23 C24 1.399(3) . ?
C24 C32 1.417(3) . ?
C24 C25 1.421(4) . ?
C25 C26 1.335(4) . ?
C26 C27 1.429(4) . ?
C27 C28 1.404(4) . ?
C27 C31 1.405(3) . ?
C28 C29 1.362(4) . ?
C29 C30 1.404(4) . ?
C30 C37 1.539(3) . ?
C31 C32 1.455(3) . ?
C33 C36 1.522(3) . ?
C33 C35 1.524(4) . ?
C33 C34 1.549(4) . ?
C37 C38 1.511(3) . ?
C37 C39 1.535(4) . ?
C37 C40 1.537(4) . ?
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 Cu N1 C1 50.3(2) . . . . ?
N4 Cu N1 C1 -58.5(2) . . . . ?
N2 Cu N1 C1 179.7(2) . . . . ?
N3 Cu N1 C12 -132.12(15) . . . . ?
N4 Cu N1 C12 119.13(15) . . . . ?
N2 Cu N1 C12 -2.70(15) . . . . ?
N3 Cu N2 C10 -50.1(3) . . . . ?
N1 Cu N2 C10 -179.0(2) . . . . ?
N4 Cu N2 C10 55.0(2) . . . . ?
N3 Cu N2 C11 131.04(14) . . . . ?
N1 Cu N2 C11 2.22(15) . . . . ?
N4 Cu N2 C11 -123.84(15) . . . . ?
N1 Cu N3 C21 52.5(2) . . . . ?
N4 Cu N3 C21 -179.6(2) . . . . ?
N2 Cu N3 C21 -57.3(2) . . . . ?
N1 Cu N3 C32 -125.30(15) . . . . ?
N4 Cu N3 C32 2.57(15) . . . . ?
N2 Cu N3 C32 124.81(15) . . . . ?
N3 Cu N4 C30 178.5(2) . . . . ?
N1 Cu N4 C30 -53.2(3) . . . . ?
N2 Cu N4 C30 51.0(2) . . . . ?
N3 Cu N4 C31 -0.97(15) . . . . ?
N1 Cu N4 C31 127.35(14) . . . . ?
N2 Cu N4 C31 -128.51(15) . . . . ?
C12 N1 C1 C2 -0.3(3) . . . . ?
Cu N1 C1 C2 177.09(18) . . . . ?
C12 N1 C1 C13 176.1(2) . . . . ?
Cu N1 C1 C13 -6.5(3) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C13 C1 C2 C3 -176.6(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C12 0.0(4) . . . . ?
C2 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C12 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C5 C6 C7 C11 -0.4(5) . . . . ?
C11 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C11 N2 C10 C9 0.4(4) . . . . ?
Cu N2 C10 C9 -178.4(2) . . . . ?
C11 N2 C10 C17 179.6(2) . . . . ?
Cu N2 C10 C17 0.9(4) . . . . ?
C8 C9 C10 N2 -0.3(5) . . . . ?
C8 C9 C10 C17 -179.6(3) . . . . ?
C10 N2 C11 C7 -0.6(3) . . . . ?
Cu N2 C11 C7 178.4(2) . . . . ?
C10 N2 C11 C12 179.5(2) . . . . ?
Cu N2 C11 C12 -1.4(2) . . . . ?
C8 C7 C11 N2 0.8(4) . . . . ?
C6 C7 C11 N2 -179.0(2) . . . . ?
C8 C7 C11 C12 -179.3(2) . . . . ?
C6 C7 C11 C12 0.9(4) . . . . ?
C1 N1 C12 C4 0.5(3) . . . . ?
Cu N1 C12 C4 -177.41(18) . . . . ?
C1 N1 C12 C11 -179.2(2) . . . . ?
Cu N1 C12 C11 2.8(3) . . . . ?
C3 C4 C12 N1 -0.4(3) . . . . ?
C5 C4 C12 N1 -179.9(2) . . . . ?
C3 C4 C12 C11 179.4(2) . . . . ?
C5 C4 C12 C11 -0.2(3) . . . . ?
N2 C11 C12 N1 -1.0(3) . . . . ?
C7 C11 C12 N1 179.2(2) . . . . ?
N2 C11 C12 C4 179.3(2) . . . . ?
C7 C11 C12 C4 -0.6(3) . . . . ?
N1 C1 C13 C15 50.4(3) . . . . ?
C2 C1 C13 C15 -133.1(2) . . . . ?
N1 C1 C13 C16 -70.7(3) . . . . ?
C2 C1 C13 C16 105.8(3) . . . . ?
N1 C1 C13 C14 169.8(2) . . . . ?
C2 C1 C13 C14 -13.8(3) . . . . ?
N2 C10 C17 C18 1.2(4) . . . . ?
C9 C10 C17 C18 -179.6(3) . . . . ?
N2 C10 C17 C19 122.3(3) . . . . ?
C9 C10 C17 C19 -58.5(3) . . . . ?
N2 C10 C17 C20 -119.6(3) . . . . ?
C9 C10 C17 C20 59.7(3) . . . . ?
C32 N3 C21 C22 2.4(3) . . . . ?
Cu N3 C21 C22 -175.32(17) . . . . ?
C32 N3 C21 C33 -174.0(2) . . . . ?
Cu N3 C21 C33 8.3(3) . . . . ?
N3 C21 C22 C23 -1.9(4) . . . . ?
C33 C21 C22 C23 174.8(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C32 1.8(4) . . . . ?
C22 C23 C24 C25 -177.2(3) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C32 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 179.3(3) . . . . ?
C25 C26 C27 C31 0.6(5) . . . . ?
C31 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C29 -178.7(3) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C31 N4 C30 C29 2.5(4) . . . . ?
Cu N4 C30 C29 -176.9(2) . . . . ?
C31 N4 C30 C37 -177.7(2) . . . . ?
Cu N4 C30 C37 2.8(4) . . . . ?
C28 C29 C30 N4 -3.3(5) . . . . ?
C28 C29 C30 C37 177.0(3) . . . . ?
C30 N4 C31 C27 -0.6(4) . . . . ?
Cu N4 C31 C27 179.0(2) . . . . ?
C30 N4 C31 C32 179.6(2) . . . . ?
Cu N4 C31 C32 -0.8(3) . . . . ?
C28 C27 C31 N4 -0.7(4) . . . . ?
C26 C27 C31 N4 178.0(3) . . . . ?
C28 C27 C31 C32 179.1(3) . . . . ?
C26 C27 C31 C32 -2.1(4) . . . . ?
C21 N3 C32 C24 -0.8(3) . . . . ?
Cu N3 C32 C24 177.42(18) . . . . ?
C21 N3 C32 C31 177.9(2) . . . . ?
Cu N3 C32 C31 -3.9(3) . . . . ?
C23 C24 C32 N3 -1.3(3) . . . . ?
C25 C24 C32 N3 177.7(2) . . . . ?
C23 C24 C32 C31 180.0(2) . . . . ?
C25 C24 C32 C31 -1.0(3) . . . . ?
N4 C31 C32 N3 3.4(3) . . . . ?
C27 C31 C32 N3 -176.5(2) . . . . ?
N4 C31 C32 C24 -177.9(2) . . . . ?
C27 C31 C32 C24 2.3(3) . . . . ?
N3 C21 C33 C36 -12.3(4) . . . . ?
C22 C21 C33 C36 171.2(2) . . . . ?
N3 C21 C33 C35 109.3(3) . . . . ?
C22 C21 C33 C35 -67.3(3) . . . . ?
N3 C21 C33 C34 -132.5(2) . . . . ?
C22 C21 C33 C34 51.0(3) . . . . ?
N4 C30 C37 C38 6.8(4) . . . . ?
C29 C30 C37 C38 -173.4(3) . . . . ?
N4 C30 C37 C39 -115.3(3) . . . . ?
C29 C30 C37 C39 64.4(3) . . . . ?
N4 C30 C37 C40 126.0(3) . . . . ?
C29 C30 C37 C40 -54.2(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 364.4 90.3
