#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307024.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_4307024
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 Cl Cu2 F6 N4 Sb'
_chemical_formula_weight         983.10
_chemical_name_systematic
; 
 bis(2,9-di-tert-butyl-1,10-phenanthroline copper(I))chloride
 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                110.6470(10)
_cell_angle_beta                 94.1180(10)
_cell_angle_gamma                111.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4137(5)
_cell_length_b                   14.6454(6)
_cell_length_c                   15.1002(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2145.27(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18018
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS V.2.05, Bruker AXS(2004))'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0354
_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)+(0.0507P)²+1.5937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                7266
_reflns_number_total             8699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615224si20060811_014005.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        2145.27(15)
_cod_database_code               4307024
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 0.56631(2) 0.197447(16) 0.324954(17) 0.03842(8) Uani 1 1 d . . .
Cu1 Cu 0.85089(3) 0.69404(3) 0.22889(3) 0.02653(9) Uani 1 1 d . . .
Cu2 Cu 0.83260(3) 0.70206(3) 0.02637(3) 0.02553(9) Uani 1 1 d . . .
Cl Cl 0.77030(7) 0.57419(5) 0.07826(5) 0.02826(15) Uani 1 1 d . . .
F1 F 0.5516(3) 0.2328(4) 0.2187(3) 0.1228(15) Uani 1 1 d . . .
F2 F 0.7261(2) 0.19340(18) 0.30966(19) 0.0616(6) Uani 1 1 d . . .
F3 F 0.5756(3) 0.1593(3) 0.4279(2) 0.0962(11) Uani 1 1 d . . .
F4 F 0.40714(19) 0.20127(18) 0.34289(18) 0.0574(6) Uani 1 1 d . . .
F5 F 0.4791(3) 0.05498(19) 0.2394(2) 0.0853(9) Uani 1 1 d . . .
F6 F 0.6475(2) 0.34158(19) 0.4024(3) 0.1278(17) Uani 1 1 d . . .
N1 N 0.9920(2) 0.78899(18) -0.00940(17) 0.0243(5) Uani 1 1 d . . .
N2 N 0.8068(2) 0.84239(18) 0.06934(17) 0.0241(5) Uani 1 1 d . . .
N3 N 0.7564(2) 0.75264(19) 0.33571(17) 0.0256(5) Uani 1 1 d . . .
N4 N 0.9974(2) 0.83907(18) 0.31010(16) 0.0223(5) Uani 1 1 d . . .
C1 C 1.0749(3) 0.7619(2) -0.0595(2) 0.0270(6) Uani 1 1 d . . .
C2 C 1.2002(3) 0.8397(3) -0.0446(2) 0.0321(7) Uani 1 1 d . . .
H2 H 1.2584 0.8203 -0.0811 0.039 Uiso 1 1 calc R . .
C3 C 1.2381(3) 0.9422(3) 0.0217(2) 0.0355(7) Uani 1 1 d . . .
H3 H 1.3247 0.9925 0.0349 0.043 Uiso 1 1 calc R . .
C4 C 1.1503(3) 0.9745(2) 0.0712(2) 0.0294(6) Uani 1 1 d . . .
C5 C 1.1797(3) 1.0813(2) 0.1367(2) 0.0343(7) Uani 1 1 d . . .
H5 H 1.2644 1.1352 0.1515 0.041 Uiso 1 1 calc R . .
C6 C 1.0888(3) 1.1073(2) 0.1782(2) 0.0339(7) Uani 1 1 d . . .
H6 H 1.1106 1.1792 0.2219 0.041 Uiso 1 1 calc R . .
C7 C 0.9594(3) 1.0279(2) 0.1573(2) 0.0295(6) Uani 1 1 d . . .
C8 C 0.8602(3) 1.0505(2) 0.1960(2) 0.0325(7) Uani 1 1 d . . .
H8 H 0.8778 1.1206 0.2419 0.039 Uiso 1 1 calc R . .
C9 C 0.7375(3) 0.9712(3) 0.1674(2) 0.0327(7) Uani 1 1 d . . .
H9 H 0.6700 0.9869 0.1929 0.039 Uiso 1 1 calc R . .
C10 C 0.7107(3) 0.8667(2) 0.1006(2) 0.0270(6) Uani 1 1 d . . .
C11 C 0.9289(3) 0.9220(2) 0.0952(2) 0.0245(6) Uani 1 1 d . . .
C12 C 1.0260(3) 0.8931(2) 0.0514(2) 0.0251(6) Uani 1 1 d . . .
C13 C 1.0288(3) 0.6451(2) -0.1318(2) 0.0302(6) Uani 1 1 d . . .
C14 C 1.1161(4) 0.6326(3) -0.2038(3) 0.0491(9) Uani 1 1 d . . .
H14A H 1.0815 0.5578 -0.2509 0.074 Uiso 1 1 calc R . .
H14B H 1.2033 0.6532 -0.1683 0.074 Uiso 1 1 calc R . .
H14C H 1.1194 0.6789 -0.2381 0.074 Uiso 1 1 calc R . .
C15 C 0.8916(3) 0.6042(3) -0.1876(3) 0.0422(8) Uani 1 1 d . . .
H15A H 0.8341 0.6045 -0.1425 0.063 Uiso 1 1 calc R . .
H15B H 0.8648 0.5310 -0.2364 0.063 Uiso 1 1 calc R . .
H15C H 0.8873 0.6507 -0.2199 0.063 Uiso 1 1 calc R . .
C16 C 1.0325(4) 0.5773(3) -0.0747(3) 0.0461(9) Uani 1 1 d . . .
H16A H 0.9716 0.5793 -0.0322 0.069 Uiso 1 1 calc R . .
H16B H 1.1198 0.6063 -0.0352 0.069 Uiso 1 1 calc R . .
H16C H 1.0085 0.5031 -0.1202 0.069 Uiso 1 1 calc R . .
C17 C 0.5738(3) 0.7787(3) 0.0636(2) 0.0308(6) Uani 1 1 d . . .
C18 C 0.5431(3) 0.7297(3) 0.1378(2) 0.0428(8) Uani 1 1 d . . .
H18A H 0.6040 0.6987 0.1460 0.064 Uiso 1 1 calc R . .
H18B H 0.4550 0.6735 0.1148 0.064 Uiso 1 1 calc R . .
H18C H 0.5504 0.7855 0.2003 0.064 Uiso 1 1 calc R . .
C19 C 0.4770(3) 0.8255(3) 0.0498(3) 0.0476(9) Uani 1 1 d . . .
H19A H 0.4781 0.8768 0.1130 0.071 Uiso 1 1 calc R . .
H19B H 0.3903 0.7676 0.0215 0.071 Uiso 1 1 calc R . .
H19C H 0.5007 0.8620 0.0063 0.071 Uiso 1 1 calc R . .
C20 C 0.5573(3) 0.6902(3) -0.0342(2) 0.0363(7) Uani 1 1 d . . .
H20A H 0.5803 0.7213 -0.0817 0.054 Uiso 1 1 calc R . .
H20B H 0.4673 0.6374 -0.0570 0.054 Uiso 1 1 calc R . .
H20C H 0.6137 0.6551 -0.0268 0.054 Uiso 1 1 calc R . .
C21 C 0.6446(3) 0.7094(3) 0.3585(2) 0.0335(7) Uani 1 1 d . . .
C22 C 0.5796(3) 0.7735(3) 0.4024(2) 0.0359(7) Uani 1 1 d . . .
H22 H 0.4994 0.7417 0.4174 0.043 Uiso 1 1 calc R . .
C23 C 0.6306(3) 0.8794(3) 0.4232(2) 0.0357(7) Uani 1 1 d . . .
H23 H 0.5843 0.9210 0.4501 0.043 Uiso 1 1 calc R . .
C24 C 0.7524(3) 0.9288(2) 0.4053(2) 0.0281(6) Uani 1 1 d . . .
C25 C 0.8186(3) 1.0416(3) 0.4333(2) 0.0318(7) Uani 1 1 d . . .
H25 H 0.7758 1.0867 0.4587 0.038 Uiso 1 1 calc R . .
C26 C 0.9407(3) 1.0850(2) 0.4244(2) 0.0293(6) Uani 1 1 d . . .
H26 H 0.9837 1.1605 0.4453 0.035 Uiso 1 1 calc R . .
C27 C 1.0068(3) 1.0186(2) 0.38359(19) 0.0240(6) Uani 1 1 d . . .
C28 C 1.1357(3) 1.0587(2) 0.3753(2) 0.0273(6) Uani 1 1 d . . .
H28 H 1.1828 1.1334 0.3937 0.033 Uiso 1 1 calc R . .
C29 C 1.1928(3) 0.9898(2) 0.3407(2) 0.0279(6) Uani 1 1 d . . .
H29 H 1.2807 1.0171 0.3373 0.034 Uiso 1 1 calc R . .
C30 C 1.1226(2) 0.8787(2) 0.31015(19) 0.0223(5) Uani 1 1 d . . .
C31 C 0.9413(2) 0.9066(2) 0.34943(19) 0.0222(5) Uani 1 1 d . . .
C32 C 0.8114(3) 0.8607(2) 0.36191(19) 0.0247(6) Uani 1 1 d . . .
C33 C 0.5903(4) 0.5913(3) 0.3396(3) 0.0470(9) Uani 1 1 d . . .
C34 C 0.4653(5) 0.5321(4) 0.2591(6) 0.113(3) Uani 1 1 d . . .
H34A H 0.4855 0.5382 0.1989 0.170 Uiso 1 1 calc R . .
H34B H 0.4045 0.5642 0.2792 0.170 Uiso 1 1 calc R . .
H34C H 0.4266 0.4563 0.2480 0.170 Uiso 1 1 calc R . .
C35 C 0.5624(9) 0.5813(5) 0.4334(5) 0.147(4) Uani 1 1 d . . .
H35A H 0.5255 0.5054 0.4224 0.220 Uiso 1 1 calc R . .
H35B H 0.5010 0.6123 0.4548 0.220 Uiso 1 1 calc R . .
H35C H 0.6428 0.6196 0.4837 0.220 Uiso 1 1 calc R . .
C36 C 0.6787(4) 0.5381(3) 0.3051(3) 0.0541(10) Uani 1 1 d . . .
H36A H 0.7620 0.5769 0.3521 0.081 Uiso 1 1 calc R . .
H36B H 0.6915 0.5387 0.2418 0.081 Uiso 1 1 calc R . .
H36C H 0.6403 0.4639 0.2988 0.081 Uiso 1 1 calc R . .
C37 C 1.1862(3) 0.8005(2) 0.2776(2) 0.0286(6) Uani 1 1 d . . .
C38 C 1.3303(3) 0.8546(3) 0.3245(3) 0.0465(9) Uani 1 1 d . . .
H38A H 1.3664 0.8009 0.3074 0.070 Uiso 1 1 calc R . .
H38B H 1.3432 0.8880 0.3953 0.070 Uiso 1 1 calc R . .
H38C H 1.3738 0.9095 0.3009 0.070 Uiso 1 1 calc R . .
C39 C 1.1277(3) 0.7091(3) 0.3121(3) 0.0413(8) Uani 1 1 d . . .
H39A H 1.0365 0.6666 0.2789 0.062 Uiso 1 1 calc R . .
H39B H 1.1354 0.7400 0.3825 0.062 Uiso 1 1 calc R . .
H39C H 1.1744 0.6630 0.2968 0.062 Uiso 1 1 calc R . .
C40 C 1.1642(4) 0.7538(3) 0.1675(3) 0.0480(9) Uani 1 1 d . . .
H40A H 1.2078 0.8110 0.1465 0.072 Uiso 1 1 calc R . .
H40B H 1.0715 0.7207 0.1385 0.072 Uiso 1 1 calc R . .
H40C H 1.1992 0.6995 0.1465 0.072 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'
Cl Cl 0.1484 0.1585 '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
F3 Sb F6 93.3(2) . . ?
F3 Sb F5 91.02(17) . . ?
F6 Sb F5 175.36(18) . . ?
F3 Sb F1 178.20(17) . . ?
F6 Sb F1 88.0(2) . . ?
F5 Sb F1 87.60(19) . . ?
F3 Sb F4 89.13(11) . . ?
F6 Sb F4 89.58(11) . . ?
F5 Sb F4 88.85(11) . . ?
F1 Sb F4 89.68(13) . . ?
F3 Sb F2 89.63(12) . . ?
F6 Sb F2 90.25(11) . . ?
F5 Sb F2 91.42(11) . . ?
F1 Sb F2 91.57(13) . . ?
F4 Sb F2 178.73(11) . . ?
N4 Cu1 N3 81.55(9) . . ?
N4 Cu1 Cl 141.28(7) . . ?
N3 Cu1 Cl 129.82(7) . . ?
N1 Cu2 N2 82.88(9) . . ?
N1 Cu2 Cl 139.23(7) . . ?
N2 Cu2 Cl 129.90(7) . . ?
Cu2 Cl Cu1 89.92(3) . . ?
C1 N1 C12 119.8(2) . . ?
C1 N1 Cu2 132.63(19) . . ?
C12 N1 Cu2 105.55(18) . . ?
C10 N2 C11 119.6(2) . . ?
C10 N2 Cu2 132.0(2) . . ?
C11 N2 Cu2 104.83(17) . . ?
C21 N3 C32 118.9(3) . . ?
C21 N3 Cu1 134.3(2) . . ?
C32 N3 Cu1 103.65(17) . . ?
C30 N4 C31 119.8(2) . . ?
C30 N4 Cu1 131.70(19) . . ?
C31 N4 Cu1 106.15(17) . . ?
N1 C1 C2 120.1(3) . . ?
N1 C1 C13 117.7(2) . . ?
C2 C1 C13 122.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 C12 115.8(3) . . ?
C3 C4 C5 124.2(3) . . ?
C12 C4 C5 120.0(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C7 121.0(3) . . ?
C11 C7 C8 117.2(3) . . ?
C11 C7 C6 119.2(3) . . ?
C8 C7 C6 123.6(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.6(3) . . ?
N2 C10 C9 119.9(3) . . ?
N2 C10 C17 118.6(2) . . ?
C9 C10 C17 121.6(3) . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 117.1(2) . . ?
C7 C11 C12 120.2(3) . . ?
N1 C12 C4 123.0(3) . . ?
N1 C12 C11 118.4(2) . . ?
C4 C12 C11 118.6(3) . . ?
C15 C13 C1 110.0(2) . . ?
C15 C13 C14 109.3(3) . . ?
C1 C13 C14 111.7(3) . . ?
C15 C13 C16 109.1(3) . . ?
C1 C13 C16 108.4(3) . . ?
C14 C13 C16 108.2(3) . . ?
C10 C17 C20 112.0(2) . . ?
C10 C17 C18 108.9(2) . . ?
C20 C17 C18 108.9(3) . . ?
C10 C17 C19 110.2(3) . . ?
C20 C17 C19 107.5(3) . . ?
C18 C17 C19 109.3(3) . . ?
N3 C21 C22 120.4(3) . . ?
N3 C21 C33 119.1(3) . . ?
C22 C21 C33 120.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 120.4(3) . . ?
C32 C24 C23 115.9(3) . . ?
C32 C24 C25 120.0(3) . . ?
C23 C24 C25 124.0(3) . . ?
C26 C25 C24 121.1(3) . . ?
C25 C26 C27 120.8(3) . . ?
C31 C27 C28 116.7(3) . . ?
C31 C27 C26 119.4(3) . . ?
C28 C27 C26 123.8(3) . . ?
C29 C28 C27 119.7(3) . . ?
C28 C29 C30 120.6(3) . . ?
N4 C30 C29 120.1(2) . . ?
N4 C30 C37 118.1(2) . . ?
C29 C30 C37 121.7(2) . . ?
N4 C31 C27 122.7(2) . . ?
N4 C31 C32 117.8(2) . . ?
C27 C31 C32 119.4(2) . . ?
N3 C32 C24 123.6(3) . . ?
N3 C32 C31 117.1(2) . . ?
C24 C32 C31 119.2(3) . . ?
C36 C33 C35 108.8(4) . . ?
C36 C33 C21 114.0(3) . . ?
C35 C33 C21 108.2(3) . . ?
C36 C33 C34 107.0(4) . . ?
C35 C33 C34 110.7(5) . . ?
C21 C33 C34 108.3(4) . . ?
C40 C37 C38 110.4(3) . . ?
C40 C37 C30 109.7(2) . . ?
C38 C37 C30 111.5(3) . . ?
C40 C37 C39 109.8(3) . . ?
C38 C37 C39 105.8(3) . . ?
C30 C37 C39 109.6(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 F3 1.835(2) . ?
Sb F6 1.837(2) . ?
Sb F5 1.852(2) . ?
Sb F1 1.865(3) . ?
Sb F4 1.874(2) . ?
Sb F2 1.874(2) . ?
Cu1 N4 2.030(2) . ?
Cu1 N3 2.108(2) . ?
Cu1 Cl 2.1956(8) . ?
Cu2 N1 2.044(2) . ?
Cu2 N2 2.063(2) . ?
Cu2 Cl 2.1866(7) . ?
N1 C1 1.336(4) . ?
N1 C12 1.361(4) . ?
N2 C10 1.338(4) . ?
N2 C11 1.372(3) . ?
N3 C21 1.334(4) . ?
N3 C32 1.365(4) . ?
N4 C30 1.334(3) . ?
N4 C31 1.356(3) . ?
C1 C2 1.412(4) . ?
C1 C13 1.532(4) . ?
C2 C3 1.362(5) . ?
C3 C4 1.409(5) . ?
C4 C12 1.412(4) . ?
C4 C5 1.422(4) . ?
C5 C6 1.350(5) . ?
C6 C7 1.439(4) . ?
C7 C11 1.395(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.408(4) . ?
C10 C17 1.526(4) . ?
C11 C12 1.446(4) . ?
C13 C15 1.516(4) . ?
C13 C14 1.534(4) . ?
C13 C16 1.537(4) . ?
C17 C20 1.527(4) . ?
C17 C18 1.529(4) . ?
C17 C19 1.532(4) . ?
C21 C22 1.416(4) . ?
C21 C33 1.521(5) . ?
C22 C23 1.350(5) . ?
C23 C24 1.413(4) . ?
C24 C32 1.401(4) . ?
C24 C25 1.428(4) . ?
C25 C26 1.347(4) . ?
C26 C27 1.439(4) . ?
C27 C31 1.406(4) . ?
C27 C28 1.407(4) . ?
C28 C29 1.367(4) . ?
C29 C30 1.407(4) . ?
C30 C37 1.528(4) . ?
C31 C32 1.448(4) . ?
C33 C36 1.500(5) . ?
C33 C35 1.520(6) . ?
C33 C34 1.543(7) . ?
C37 C40 1.520(4) . ?
C37 C38 1.527(4) . ?
C37 C39 1.551(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
N1 Cu2 Cl Cu1 86.99(11) . . . . ?
N2 Cu2 Cl Cu1 -49.24(9) . . . . ?
N4 Cu1 Cl Cu2 -32.68(11) . . . . ?
N3 Cu1 Cl Cu2 104.58(9) . . . . ?
N2 Cu2 N1 C1 -169.6(3) . . . . ?
Cl Cu2 N1 C1 42.7(3) . . . . ?
N2 Cu2 N1 C12 27.39(17) . . . . ?
Cl Cu2 N1 C12 -120.27(15) . . . . ?
N1 Cu2 N2 C10 173.6(3) . . . . ?
Cl Cu2 N2 C10 -33.5(3) . . . . ?
N1 Cu2 N2 C11 -28.49(17) . . . . ?
Cl Cu2 N2 C11 124.43(15) . . . . ?
N4 Cu1 N3 C21 -170.3(3) . . . . ?
Cl Cu1 N3 C21 35.1(3) . . . . ?
N4 Cu1 N3 C32 30.98(17) . . . . ?
Cl Cu1 N3 C32 -123.61(15) . . . . ?
N3 Cu1 N4 C30 167.6(2) . . . . ?
Cl Cu1 N4 C30 -44.2(3) . . . . ?
N3 Cu1 N4 C31 -30.43(17) . . . . ?
Cl Cu1 N4 C31 117.77(16) . . . . ?
C12 N1 C1 C2 4.1(4) . . . . ?
Cu2 N1 C1 C2 -156.9(2) . . . . ?
C12 N1 C1 C13 -176.1(2) . . . . ?
Cu2 N1 C1 C13 22.8(4) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C13 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 -4.9(4) . . . . ?
C2 C3 C4 C12 3.6(4) . . . . ?
C2 C3 C4 C5 -175.8(3) . . . . ?
C3 C4 C5 C6 177.0(3) . . . . ?
C12 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C11 1.7(4) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
C11 C7 C8 C9 -4.0(4) . . . . ?
C6 C7 C8 C9 175.9(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C11 N2 C10 C9 -6.3(4) . . . . ?
Cu2 N2 C10 C9 149.0(2) . . . . ?
C11 N2 C10 C17 174.6(2) . . . . ?
Cu2 N2 C10 C17 -30.1(4) . . . . ?
C8 C9 C10 N2 4.3(4) . . . . ?
C8 C9 C10 C17 -176.6(3) . . . . ?
C10 N2 C11 C7 3.2(4) . . . . ?
Cu2 N2 C11 C7 -158.1(2) . . . . ?
C10 N2 C11 C12 -173.9(2) . . . . ?
Cu2 N2 C11 C12 24.9(3) . . . . ?
C8 C7 C11 N2 2.1(4) . . . . ?
C6 C7 C11 N2 -177.8(2) . . . . ?
C8 C7 C11 C12 179.0(2) . . . . ?
C6 C7 C11 C12 -0.9(4) . . . . ?
C1 N1 C12 C4 -5.5(4) . . . . ?
Cu2 N1 C12 C4 160.2(2) . . . . ?
C1 N1 C12 C11 172.5(2) . . . . ?
Cu2 N1 C12 C11 -21.9(3) . . . . ?
C3 C4 C12 N1 1.6(4) . . . . ?
C5 C4 C12 N1 -179.0(3) . . . . ?
C3 C4 C12 C11 -176.4(2) . . . . ?
C5 C4 C12 C11 3.0(4) . . . . ?
N2 C11 C12 N1 -2.4(4) . . . . ?
C7 C11 C12 N1 -179.5(2) . . . . ?
N2 C11 C12 C4 175.7(2) . . . . ?
C7 C11 C12 C4 -1.4(4) . . . . ?
N1 C1 C13 C15 41.8(3) . . . . ?
C2 C1 C13 C15 -138.4(3) . . . . ?
N1 C1 C13 C14 163.5(3) . . . . ?
C2 C1 C13 C14 -16.8(4) . . . . ?
N1 C1 C13 C16 -77.4(3) . . . . ?
C2 C1 C13 C16 102.4(3) . . . . ?
N2 C10 C17 C20 -24.3(4) . . . . ?
C9 C10 C17 C20 156.5(3) . . . . ?
N2 C10 C17 C18 96.2(3) . . . . ?
C9 C10 C17 C18 -82.9(3) . . . . ?
N2 C10 C17 C19 -143.9(3) . . . . ?
C9 C10 C17 C19 37.0(4) . . . . ?
C32 N3 C21 C22 4.7(4) . . . . ?
Cu1 N3 C21 C22 -151.5(2) . . . . ?
C32 N3 C21 C33 -173.3(3) . . . . ?
Cu1 N3 C21 C33 30.5(4) . . . . ?
N3 C21 C22 C23 -1.0(5) . . . . ?
C33 C21 C22 C23 177.0(3) . . . . ?
C21 C22 C23 C24 -2.7(5) . . . . ?
C22 C23 C24 C32 2.5(4) . . . . ?
C22 C23 C24 C25 -173.9(3) . . . . ?
C32 C24 C25 C26 -4.2(4) . . . . ?
C23 C24 C25 C26 172.1(3) . . . . ?
C24 C25 C26 C27 1.8(4) . . . . ?
C25 C26 C27 C31 2.4(4) . . . . ?
C25 C26 C27 C28 -177.6(3) . . . . ?
C31 C27 C28 C29 -3.7(4) . . . . ?
C26 C27 C28 C29 176.2(3) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C31 N4 C30 C29 -7.2(4) . . . . ?
Cu1 N4 C30 C29 152.7(2) . . . . ?
C31 N4 C30 C37 172.0(2) . . . . ?
Cu1 N4 C30 C37 -28.0(4) . . . . ?
C28 C29 C30 N4 3.4(4) . . . . ?
C28 C29 C30 C37 -175.8(3) . . . . ?
C30 N4 C31 C27 5.6(4) . . . . ?
Cu1 N4 C31 C27 -158.9(2) . . . . ?
C30 N4 C31 C32 -170.3(2) . . . . ?
Cu1 N4 C31 C32 25.2(3) . . . . ?
C28 C27 C31 N4 0.0(4) . . . . ?
C26 C27 C31 N4 180.0(2) . . . . ?
C28 C27 C31 C32 175.8(2) . . . . ?
C26 C27 C31 C32 -4.2(4) . . . . ?
C21 N3 C32 C24 -5.0(4) . . . . ?
Cu1 N3 C32 C24 157.7(2) . . . . ?
C21 N3 C32 C31 170.8(2) . . . . ?
Cu1 N3 C32 C31 -26.5(3) . . . . ?
C23 C24 C32 N3 1.4(4) . . . . ?
C25 C24 C32 N3 177.9(3) . . . . ?
C23 C24 C32 C31 -174.4(2) . . . . ?
C25 C24 C32 C31 2.2(4) . . . . ?
N4 C31 C32 N3 1.9(4) . . . . ?
C27 C31 C32 N3 -174.1(2) . . . . ?
N4 C31 C32 C24 177.9(2) . . . . ?
C27 C31 C32 C24 1.9(4) . . . . ?
N3 C21 C33 C36 5.7(5) . . . . ?
C22 C21 C33 C36 -172.3(3) . . . . ?
N3 C21 C33 C35 126.9(5) . . . . ?
C22 C21 C33 C35 -51.2(6) . . . . ?
N3 C21 C33 C34 -113.1(4) . . . . ?
C22 C21 C33 C34 68.9(5) . . . . ?
N4 C30 C37 C40 84.5(3) . . . . ?
C29 C30 C37 C40 -96.3(3) . . . . ?
N4 C30 C37 C38 -152.9(3) . . . . ?
C29 C30 C37 C38 26.3(4) . . . . ?
N4 C30 C37 C39 -36.2(3) . . . . ?
C29 C30 C37 C39 143.1(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 0.000 0.500 0.500 279.8 58.5
2 0.284 0.600 0.163 15.3 0.6
3 0.467 0.951 0.937 7.7 -1.7
4 0.538 0.056 0.072 7.6 -1.7
5 0.716 0.400 0.837 15.3 0.5
