#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309795.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_4309795
loop_
_publ_author_name
'H. V. Rasika Dias'
'Xiaoyu Wang'
'Himashinie V. K. Diyabalanage'
_publ_contact_author_address
;Department of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington, Texas 76019-0065, USA
;
_publ_contact_author_email       dias@uta.edu
_publ_contact_author_fax         817-272-3808
_publ_contact_author_name        'Prof. H. V. R. Dias'
_publ_contact_author_phone       817-272-3813
_publ_section_title
;
Fluorinated Tris(pyrazolyl)borate Ligands without the Problematic Hydride
Moiety: Isolation of Copper(I) Ethylene and Copper(I)-Tin(II) Complexes
Using [MeB(3-(CF3)Pz)3]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7322
_journal_page_last               7324
_journal_paper_doi               10.1021/ic0513235
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C41 H36 B Cl Cu F9 N8 Sn'
_chemical_formula_weight         1040.27
_chemical_name_common            '[MeB(3-(CF3)Pz)3]CuSnCl[(Bn)2ATI]-Tol'
_chemical_name_systematic
; 
 ? 
;
_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                100.8600(10)
_cell_angle_beta                 94.2650(10)
_cell_angle_gamma                114.6530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0545(5)
_cell_length_b                   13.3731(5)
_cell_length_c                   14.7826(6)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.33
_cell_volume                     2095.58(15)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16100
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0268
_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)+(0.0162P)²+4.8614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                7036
_reflns_number_total             7669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0513235si20050803_023317_1.cif
_cod_data_source_block           dias231s
_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        2095.58(14)
_cod_database_code               4309795
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
Cu Cu 0.82652(3) 0.47146(3) 0.23022(2) 0.01958(9) Uani 1 1 d . . .
Cl Cl 0.52802(7) 0.55898(6) 0.21325(6) 0.02876(17) Uani 1 1 d . . .
Sn Sn 0.603380(17) 0.416485(16) 0.200262(13) 0.01770(6) Uani 1 1 d . . .
N1 N 1.0682(2) 0.5967(2) 0.18536(18) 0.0240(5) Uani 1 1 d . . .
N2 N 0.9471(2) 0.5683(2) 0.15374(17) 0.0219(5) Uani 1 1 d . . .
N3 N 1.0627(2) 0.5875(2) 0.35532(18) 0.0224(5) Uani 1 1 d . . .
N4 N 0.9425(2) 0.5671(2) 0.35573(17) 0.0210(5) Uani 1 1 d . . .
N5 N 1.0374(2) 0.4166(2) 0.23472(17) 0.0226(5) Uani 1 1 d . . .
N6 N 0.9115(2) 0.3606(2) 0.22639(17) 0.0198(5) Uani 1 1 d . . .
N7 N 0.4757(2) 0.2995(2) 0.08107(16) 0.0191(5) Uani 1 1 d . . .
N8 N 0.4531(2) 0.3100(2) 0.25488(16) 0.0196(5) Uani 1 1 d . . .
B B 1.1077(3) 0.5493(3) 0.2638(3) 0.0258(7) Uani 1 1 d . . .
C1 C 0.9494(3) 0.6230(3) 0.0866(2) 0.0245(6) Uani 1 1 d . . .
C2 C 1.0693(3) 0.6863(3) 0.0733(2) 0.0314(7) Uani 1 1 d . . .
H2 H 1.0950 0.7320 0.0298 0.038 Uiso 1 1 calc R . .
C3 C 1.1420(3) 0.6674(3) 0.1374(2) 0.0300(7) Uani 1 1 d . . .
H3 H 1.2298 0.6989 0.1467 0.036 Uiso 1 1 calc R . .
C4 C 0.8335(3) 0.6110(3) 0.0328(2) 0.0283(7) Uani 1 1 d . . .
C5 C 0.9368(3) 0.6071(2) 0.4443(2) 0.0226(6) Uani 1 1 d . . .
C6 C 1.0516(3) 0.6538(3) 0.5019(2) 0.0283(7) Uani 1 1 d . . .
H6 H 1.0717 0.6879 0.5671 0.034 Uiso 1 1 calc R . .
C7 C 1.1294(3) 0.6394(3) 0.4426(2) 0.0290(7) Uani 1 1 d . . .
H7 H 1.2154 0.6620 0.4600 0.035 Uiso 1 1 calc R . .
C8 C 0.8171(3) 0.5990(3) 0.4701(2) 0.0284(7) Uani 1 1 d . . .
C9 C 0.8860(3) 0.2512(2) 0.2118(2) 0.0213(6) Uani 1 1 d . . .
C10 C 0.9924(3) 0.2346(3) 0.2087(2) 0.0274(7) Uani 1 1 d . . .
H10 H 0.9985 0.1649 0.1986 0.033 Uiso 1 1 calc R . .
C11 C 1.0862(3) 0.3417(3) 0.2238(2) 0.0252(7) Uani 1 1 d . . .
H11 H 1.1717 0.3603 0.2262 0.030 Uiso 1 1 calc R . .
C12 C 0.7591(3) 0.1633(3) 0.2088(2) 0.0230(6) Uani 1 1 d . . .
C13 C 1.2533(3) 0.5914(3) 0.2815(2) 0.0312(7) Uani 1 1 d . . .
H13A H 1.2790 0.5659 0.2237 0.047 Uiso 1 1 calc R . .
H13B H 1.2758 0.5599 0.3306 0.047 Uiso 1 1 calc R . .
H13C H 1.2949 0.6744 0.3011 0.047 Uiso 1 1 calc R . .
C14 C 0.3715(3) 0.2167(2) 0.0950(2) 0.0195(6) Uani 1 1 d . . .
C15 C 0.2813(3) 0.1360(3) 0.0188(2) 0.0254(7) Uani 1 1 d . . .
H15 H 0.2991 0.1496 -0.0404 0.030 Uiso 1 1 calc R . .
C16 C 0.1723(3) 0.0412(3) 0.0142(2) 0.0293(7) Uani 1 1 d . . .
H16 H 0.1295 -0.0004 -0.0473 0.035 Uiso 1 1 calc R . .
C17 C 0.1155(3) -0.0031(3) 0.0848(2) 0.0288(7) Uani 1 1 d . . .
H17 H 0.0419 -0.0723 0.0665 0.035 Uiso 1 1 calc R . .
C18 C 0.1560(3) 0.0442(3) 0.1793(2) 0.0283(7) Uani 1 1 d . . .
H18 H 0.1049 0.0035 0.2184 0.034 Uiso 1 1 calc R . .
C19 C 0.2601(3) 0.1423(3) 0.2262(2) 0.0253(6) Uani 1 1 d . . .
H19 H 0.2652 0.1594 0.2922 0.030 Uiso 1 1 calc R . .
C20 C 0.3595(3) 0.2212(2) 0.1943(2) 0.0200(6) Uani 1 1 d . . .
C21 C 0.4963(3) 0.3112(3) -0.0138(2) 0.0245(6) Uani 1 1 d . . .
H21A H 0.5667 0.3858 -0.0091 0.029 Uiso 1 1 calc R . .
H21B H 0.4220 0.3109 -0.0474 0.029 Uiso 1 1 calc R . .
C22 C 0.5232(3) 0.2195(2) -0.0719(2) 0.0194(6) Uani 1 1 d . . .
C23 C 0.4917(3) 0.1906(3) -0.1683(2) 0.0246(6) Uani 1 1 d . . .
H23 H 0.4508 0.2263 -0.1977 0.030 Uiso 1 1 calc R . .
C24 C 0.5192(3) 0.1098(3) -0.2225(2) 0.0282(7) Uani 1 1 d . . .
H24 H 0.4968 0.0905 -0.2887 0.034 Uiso 1 1 calc R . .
C25 C 0.5791(3) 0.0576(3) -0.1806(2) 0.0271(7) Uani 1 1 d . . .
H25 H 0.5993 0.0033 -0.2177 0.033 Uiso 1 1 calc R . .
C26 C 0.6092(3) 0.0848(3) -0.0849(2) 0.0320(7) Uani 1 1 d . . .
H26 H 0.6492 0.0483 -0.0556 0.038 Uiso 1 1 calc R . .
C27 C 0.5816(3) 0.1650(3) -0.0310(2) 0.0307(7) Uani 1 1 d . . .
H27 H 0.6029 0.1831 0.0352 0.037 Uiso 1 1 calc R . .
C28 C 0.4443(3) 0.3386(3) 0.3541(2) 0.0227(6) Uani 1 1 d . . .
H28A H 0.3591 0.3292 0.3585 0.027 Uiso 1 1 calc R . .
H28B H 0.5014 0.4196 0.3808 0.027 Uiso 1 1 calc R . .
C29 C 0.4740(3) 0.2692(2) 0.4135(2) 0.0207(6) Uani 1 1 d . . .
C30 C 0.5342(3) 0.2034(2) 0.3830(2) 0.0221(6) Uani 1 1 d . . .
H30 H 0.5555 0.1992 0.3223 0.026 Uiso 1 1 calc R . .
C31 C 0.5634(3) 0.1441(2) 0.4404(2) 0.0231(6) Uani 1 1 d . . .
H31 H 0.6044 0.0994 0.4188 0.028 Uiso 1 1 calc R . .
C32 C 0.5332(3) 0.1496(3) 0.5292(2) 0.0264(7) Uani 1 1 d . . .
H32 H 0.5530 0.1086 0.5684 0.032 Uiso 1 1 calc R . .
C33 C 0.4739(3) 0.2154(3) 0.5605(2) 0.0296(7) Uani 1 1 d . . .
H33 H 0.4537 0.2201 0.6216 0.035 Uiso 1 1 calc R . .
C34 C 0.4440(3) 0.2742(3) 0.5030(2) 0.0250(6) Uani 1 1 d . . .
H34 H 0.4026 0.3185 0.5247 0.030 Uiso 1 1 calc R . .
C35 C 0.0849(3) 0.9368(3) 0.3787(3) 0.0367(8) Uani 1 1 d . . .
C36 C -0.0137(4) 0.8421(3) 0.3223(3) 0.0384(8) Uani 1 1 d . . .
H36 H -0.0063 0.7735 0.3033 0.046 Uiso 1 1 calc R . .
C37 C -0.1237(4) 0.8463(3) 0.2930(3) 0.0482(10) Uani 1 1 d . . .
H37 H -0.1913 0.7803 0.2552 0.058 Uiso 1 1 calc R . .
C38 C -0.1351(4) 0.9455(3) 0.3185(3) 0.0442(9) Uani 1 1 d . . .
H38 H -0.2096 0.9488 0.2973 0.053 Uiso 1 1 calc R . .
C39 C -0.0367(4) 1.0406(3) 0.3754(3) 0.0414(9) Uani 1 1 d . . .
H39 H -0.0440 1.1093 0.3936 0.050 Uiso 1 1 calc R . .
C40 C 0.0713(4) 1.0362(3) 0.4058(3) 0.0380(8) Uani 1 1 d . . .
H40 H 0.1375 1.1015 0.4457 0.046 Uiso 1 1 calc R . .
C41 C 0.2043(4) 0.9335(4) 0.4094(3) 0.0539(11) Uani 1 1 d . . .
H41A H 0.2057 0.9195 0.4722 0.081 Uiso 1 1 calc R . .
H41B H 0.2739 1.0062 0.4106 0.081 Uiso 1 1 calc R . .
H41C H 0.2115 0.8725 0.3656 0.081 Uiso 1 1 calc R . .
F1 F 0.74909(18) 0.61368(18) 0.08599(14) 0.0376(5) Uani 1 1 d . . .
F2 F 0.7766(2) 0.51350(19) -0.03254(15) 0.0462(5) Uani 1 1 d . . .
F3 F 0.8564(2) 0.69405(19) -0.01136(16) 0.0474(6) Uani 1 1 d . . .
F4 F 0.73520(18) 0.49338(18) 0.46596(17) 0.0453(5) Uani 1 1 d . . .
F5 F 0.7601(2) 0.6368(2) 0.41384(15) 0.0483(6) Uani 1 1 d . . .
F6 F 0.8330(2) 0.6594(2) 0.55670(14) 0.0536(6) Uani 1 1 d . . .
F7 F 0.67100(15) 0.19705(15) 0.19272(12) 0.0260(4) Uani 1 1 d . . .
F8 F 0.74654(17) 0.13302(16) 0.29087(13) 0.0321(4) Uani 1 1 d . . .
F9 F 0.73010(18) 0.06829(15) 0.14370(14) 0.0374(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Sn Sn -0.6537 1.4246 '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
N4 Cu N2 92.71(10) . . ?
N4 Cu N6 88.09(9) . . ?
N2 Cu N6 93.03(9) . . ?
N4 Cu Sn 124.62(7) . . ?
N2 Cu Sn 121.91(7) . . ?
N6 Cu Sn 126.57(7) . . ?
N8 Sn N7 75.51(9) . . ?
N8 Sn Cl 91.91(7) . . ?
N7 Sn Cl 97.85(7) . . ?
N8 Sn Cu 132.54(7) . . ?
N7 Sn Cu 126.23(6) . . ?
Cl Sn Cu 120.55(2) . . ?
C3 N1 N2 109.6(2) . . ?
C3 N1 B 127.9(3) . . ?
N2 N1 B 122.4(2) . . ?
C1 N2 N1 105.4(2) . . ?
C1 N2 Cu 141.3(2) . . ?
N1 N2 Cu 112.97(18) . . ?
C7 N3 N4 110.1(2) . . ?
C7 N3 B 128.3(3) . . ?
N4 N3 B 121.6(2) . . ?
C5 N4 N3 105.5(2) . . ?
C5 N4 Cu 140.0(2) . . ?
N3 N4 Cu 113.95(18) . . ?
C11 N5 N6 110.1(2) . . ?
C11 N5 B 128.1(3) . . ?
N6 N5 B 121.5(2) . . ?
C9 N6 N5 105.0(2) . . ?
C9 N6 Cu 142.4(2) . . ?
N5 N6 Cu 112.27(17) . . ?
C14 N7 C21 120.8(2) . . ?
C14 N7 Sn 117.75(19) . . ?
C21 N7 Sn 121.40(19) . . ?
C20 N8 C28 120.7(2) . . ?
C20 N8 Sn 117.91(19) . . ?
C28 N8 Sn 121.03(19) . . ?
N1 B N5 108.6(3) . . ?
N1 B N3 108.9(2) . . ?
N5 B N3 106.2(2) . . ?
N1 B C13 111.0(3) . . ?
N5 B C13 111.1(3) . . ?
N3 B C13 111.0(3) . . ?
N2 C1 C2 112.0(3) . . ?
N2 C1 C4 121.6(3) . . ?
C2 C1 C4 126.3(3) . . ?
C3 C2 C1 104.0(3) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
N1 C3 C2 109.0(3) . . ?
N1 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
F3 C4 F2 106.6(3) . . ?
F3 C4 F1 106.7(3) . . ?
F2 C4 F1 105.8(3) . . ?
F3 C4 C1 111.2(3) . . ?
F2 C4 C1 112.6(3) . . ?
F1 C4 C1 113.5(3) . . ?
N4 C5 C6 111.9(3) . . ?
N4 C5 C8 119.9(3) . . ?
C6 C5 C8 128.2(3) . . ?
C7 C6 C5 104.0(3) . . ?
C7 C6 H6 128.0 . . ?
C5 C6 H6 128.0 . . ?
N3 C7 C6 108.6(3) . . ?
N3 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
F4 C8 F6 107.0(3) . . ?
F4 C8 F5 105.0(3) . . ?
F6 C8 F5 106.8(3) . . ?
F4 C8 C5 113.3(3) . . ?
F6 C8 C5 111.3(3) . . ?
F5 C8 C5 112.9(3) . . ?
N6 C9 C10 111.9(3) . . ?
N6 C9 C12 121.4(3) . . ?
C10 C9 C12 126.4(3) . . ?
C11 C10 C9 104.1(3) . . ?
C11 C10 H10 127.9 . . ?
C9 C10 H10 127.9 . . ?
N5 C11 C10 108.8(3) . . ?
N5 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
F9 C12 F7 107.2(2) . . ?
F9 C12 F8 106.2(2) . . ?
F7 C12 F8 105.8(2) . . ?
F9 C12 C9 112.4(2) . . ?
F7 C12 C9 113.5(2) . . ?
F8 C12 C9 111.3(2) . . ?
B C13 H13A 109.5 . . ?
B C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
B C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 C15 121.0(3) . . ?
N7 C14 C20 114.5(2) . . ?
C15 C14 C20 124.4(3) . . ?
C16 C15 C14 132.2(3) . . ?
C16 C15 H15 113.9 . . ?
C14 C15 H15 113.9 . . ?
C15 C16 C17 130.3(3) . . ?
C15 C16 H16 114.8 . . ?
C17 C16 H16 114.8 . . ?
C18 C17 C16 125.8(3) . . ?
C18 C17 H17 117.1 . . ?
C16 C17 H17 117.1 . . ?
C17 C18 C19 130.0(3) . . ?
C17 C18 H18 115.0 . . ?
C19 C18 H18 115.0 . . ?
C18 C19 C20 132.0(3) . . ?
C18 C19 H19 114.0 . . ?
C20 C19 H19 114.0 . . ?
N8 C20 C19 121.0(3) . . ?
N8 C20 C14 114.1(2) . . ?
C19 C20 C14 124.9(3) . . ?
N7 C21 C22 115.2(2) . . ?
N7 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N7 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C21 119.9(3) . . ?
C27 C22 C21 121.8(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N8 C28 C29 115.5(2) . . ?
N8 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
N8 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C34 118.7(3) . . ?
C30 C29 C28 122.2(3) . . ?
C34 C29 C28 119.1(3) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 C41 120.9(3) . . ?
C40 C35 C41 120.6(4) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.8(4) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
Cu N4 2.064(2) . ?
Cu N2 2.072(2) . ?
Cu N6 2.120(2) . ?
Cu Sn 2.4540(4) . ?
Cl Sn 2.4137(7) . ?
Sn N8 2.112(2) . ?
Sn N7 2.114(2) . ?
N1 C3 1.354(4) . ?
N1 N2 1.366(3) . ?
N1 B 1.555(4) . ?
N2 C1 1.334(4) . ?
N3 C7 1.355(4) . ?
N3 N4 1.358(3) . ?
N3 B 1.571(4) . ?
N4 C5 1.336(4) . ?
N5 C11 1.348(4) . ?
N5 N6 1.367(3) . ?
N5 B 1.568(4) . ?
N6 C9 1.333(4) . ?
N7 C14 1.345(4) . ?
N7 C21 1.468(4) . ?
N8 C20 1.348(4) . ?
N8 C28 1.467(4) . ?
B C13 1.586(5) . ?
C1 C2 1.389(4) . ?
C1 C4 1.486(4) . ?
C2 C3 1.371(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 F3 1.335(4) . ?
C4 F2 1.336(4) . ?
C4 F1 1.339(4) . ?
C5 C6 1.390(4) . ?
C5 C8 1.485(4) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 F4 1.330(4) . ?
C8 F6 1.332(4) . ?
C8 F5 1.335(4) . ?
C9 C10 1.393(4) . ?
C9 C12 1.482(4) . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 F9 1.335(3) . ?
C12 F7 1.338(3) . ?
C12 F8 1.349(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.412(4) . ?
C14 C20 1.478(4) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.524(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.384(4) . ?
C22 C27 1.386(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.517(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.391(4) . ?
C29 C34 1.394(4) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 C40 1.394(5) . ?
C35 C41 1.498(5) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
