#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024711.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_4024711
loop_
_publ_author_name
'Tamas Benkovics'
'Juana Du'
'Ilia A. Guzei'
'Tehshik P. Yoon'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
Anionic Halocuprate(II) Complexes as Catalysts for the Oxaziridine-Mediated
Aminohydroxylation of Olefins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5545
_journal_page_last               5552
_journal_paper_doi               10.1021/jo900902k
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C27 H39 N2, C H Cl3, 0.5(Cl6 Cu2)'
_chemical_formula_sum            'C28 H40 Cl6 Cu N2'
_chemical_formula_weight         680.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
_audit_update_record
;
2007-11-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.471(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.130(3)
_cell_length_b                   10.583(2)
_cell_length_c                   21.383(4)
_cell_measurement_reflns_used    6477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1731
_cell_measurement_theta_min      2.1473
_cell_volume                     3197.3(11)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45693
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9194
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0446
_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)+(0.0613P)²+0.7336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                5830
_reflns_number_total             9194
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo900902k_si_003.cif
_cod_data_source_block           yoon05
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1  '
_cod_database_code               4024711
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06511(2) 0.87731(3) 0.025244(16) 0.01521(10) Uani 1 1 d . . .
Cl1 Cl 0.21251(5) 0.82553(7) 0.00713(3) 0.02280(16) Uani 1 1 d . . .
Cl2 Cl 0.02784(5) 0.71926(7) 0.08810(4) 0.02916(19) Uani 1 1 d . . .
Cl3 Cl -0.08126(5) 0.90516(6) -0.01963(3) 0.02026(16) Uani 1 1 d . . .
N1 N 0.27036(15) 0.4176(2) -0.04015(10) 0.0114(4) Uani 1 1 d . . .
N2 N 0.28018(15) 0.3959(2) 0.06221(10) 0.0119(4) Uani 1 1 d . . .
C1 C 0.29905(18) 0.4063(3) -0.10492(12) 0.0121(5) Uani 1 1 d . . .
C2 C 0.29406(19) 0.2875(3) -0.13274(13) 0.0141(5) Uani 1 1 d . . .
C3 C 0.3212(2) 0.2796(3) -0.19537(13) 0.0176(6) Uani 1 1 d . . .
H3 H 0.3186 0.2004 -0.2163 0.021 Uiso 1 1 calc R . .
C4 C 0.3518(2) 0.3852(3) -0.22717(13) 0.0176(6) Uani 1 1 d . . .
H4 H 0.3704 0.3777 -0.2696 0.021 Uiso 1 1 calc R . .
C5 C 0.3557(2) 0.5019(3) -0.19819(13) 0.0158(6) Uani 1 1 d . . .
H5 H 0.3769 0.5736 -0.2209 0.019 Uiso 1 1 calc R . .
C6 C 0.32884(18) 0.5152(2) -0.13606(13) 0.0126(5) Uani 1 1 d . . .
C7 C 0.2643(2) 0.1699(3) -0.09710(13) 0.0174(6) Uani 1 1 d . . .
H7 H 0.2294 0.1977 -0.0590 0.021 Uiso 1 1 calc R . .
C8 C 0.3528(2) 0.0971(3) -0.07536(15) 0.0263(7) Uani 1 1 d . . .
H8A H 0.3876 0.0669 -0.1119 0.039 Uiso 1 1 calc R . .
H8B H 0.3337 0.0248 -0.0498 0.039 Uiso 1 1 calc R . .
H8C H 0.3936 0.1531 -0.0505 0.039 Uiso 1 1 calc R . .
C9 C 0.1987(2) 0.0836(3) -0.13522(14) 0.0238(7) Uani 1 1 d . . .
H9A H 0.1422 0.1310 -0.1481 0.036 Uiso 1 1 calc R . .
H9B H 0.1799 0.0113 -0.1096 0.036 Uiso 1 1 calc R . .
H9C H 0.2320 0.0534 -0.1724 0.036 Uiso 1 1 calc R . .
C10 C 0.33510(19) 0.6416(3) -0.10257(13) 0.0152(6) Uani 1 1 d . . .
H10 H 0.2815 0.6461 -0.0724 0.018 Uiso 1 1 calc R . .
C11 C 0.3264(2) 0.7549(3) -0.14701(14) 0.0233(7) Uani 1 1 d . . .
H11A H 0.3839 0.7616 -0.1722 0.035 Uiso 1 1 calc R . .
H11B H 0.3183 0.8325 -0.1226 0.035 Uiso 1 1 calc R . .
H11C H 0.2715 0.7432 -0.1747 0.035 Uiso 1 1 calc R . .
C12 C 0.4278(2) 0.6527(3) -0.06498(14) 0.0203(6) Uani 1 1 d . . .
H12A H 0.4314 0.5842 -0.0342 0.030 Uiso 1 1 calc R . .
H12B H 0.4296 0.7343 -0.0433 0.030 Uiso 1 1 calc R . .
H12C H 0.4817 0.6468 -0.0934 0.030 Uiso 1 1 calc R . .
C13 C 0.17298(18) 0.4471(3) -0.01929(13) 0.0165(6) Uani 1 1 d . . .
H13A H 0.1263 0.3886 -0.0384 0.020 Uiso 1 1 calc R . .
H13B H 0.1554 0.5351 -0.0299 0.020 Uiso 1 1 calc R . .
C14 C 0.17927(18) 0.4282(3) 0.05191(13) 0.0149(5) Uani 1 1 d . . .
H14A H 0.1620 0.5065 0.0744 0.018 Uiso 1 1 calc R . .
H14B H 0.1374 0.3587 0.0657 0.018 Uiso 1 1 calc R . .
C15 C 0.32370(18) 0.3904(2) 0.00858(12) 0.0114(5) Uani 1 1 d . . .
H15 H 0.3886 0.3685 0.0051 0.014 Uiso 1 1 calc R . .
C16 C 0.32452(18) 0.3818(3) 0.12297(12) 0.0126(5) Uani 1 1 d . . .
C17 C 0.33554(19) 0.2604(3) 0.14758(12) 0.0139(5) Uani 1 1 d . . .
C18 C 0.38023(19) 0.2513(3) 0.20595(13) 0.0160(6) Uani 1 1 d . . .
H18 H 0.3899 0.1703 0.2240 0.019 Uiso 1 1 calc R . .
C19 C 0.4107(2) 0.3575(3) 0.23799(13) 0.0176(6) Uani 1 1 d . . .
H19 H 0.4399 0.3491 0.2779 0.021 Uiso 1 1 calc R . .
C20 C 0.39843(19) 0.4761(3) 0.21175(13) 0.0162(6) Uani 1 1 d . . .
H20 H 0.4200 0.5485 0.2339 0.019 Uiso 1 1 calc R . .
C21 C 0.35509(19) 0.4914(2) 0.15354(12) 0.0126(5) Uani 1 1 d . . .
C22 C 0.3022(2) 0.1420(3) 0.11467(13) 0.0166(6) Uani 1 1 d . . .
H22 H 0.2717 0.1678 0.0743 0.020 Uiso 1 1 calc R . .
C23 C 0.3851(2) 0.0544(3) 0.09929(15) 0.0240(7) Uani 1 1 d . . .
H23A H 0.4310 0.1001 0.0737 0.036 Uiso 1 1 calc R . .
H23B H 0.3616 -0.0192 0.0761 0.036 Uiso 1 1 calc R . .
H23C H 0.4157 0.0264 0.1382 0.036 Uiso 1 1 calc R . .
C24 C 0.2280(2) 0.0732(3) 0.15351(14) 0.0208(6) Uani 1 1 d . . .
H24A H 0.2556 0.0497 0.1941 0.031 Uiso 1 1 calc R . .
H24B H 0.2073 -0.0031 0.1314 0.031 Uiso 1 1 calc R . .
H24C H 0.1736 0.1290 0.1600 0.031 Uiso 1 1 calc R . .
C25 C 0.34269(19) 0.6226(2) 0.12603(13) 0.0150(5) Uani 1 1 d . . .
H25 H 0.3122 0.6132 0.0839 0.018 Uiso 1 1 calc R . .
C26 C 0.4386(2) 0.6876(3) 0.11705(15) 0.0229(7) Uani 1 1 d . . .
H26A H 0.4677 0.7041 0.1580 0.034 Uiso 1 1 calc R . .
H26B H 0.4293 0.7676 0.0948 0.034 Uiso 1 1 calc R . .
H26C H 0.4801 0.6325 0.0926 0.034 Uiso 1 1 calc R . .
C27 C 0.2773(2) 0.7030(3) 0.16646(14) 0.0202(6) Uani 1 1 d . . .
H27A H 0.2149 0.6629 0.1686 0.030 Uiso 1 1 calc R . .
H27B H 0.2710 0.7874 0.1480 0.030 Uiso 1 1 calc R . .
H27C H 0.3042 0.7102 0.2087 0.030 Uiso 1 1 calc R . .
C28 C 0.0114(2) 0.5449(3) -0.17562(14) 0.0213(6) Uani 1 1 d D . .
H28 H -0.0116 0.4818 -0.1445 0.032 Uiso 0.92(2) 1 calc PR A 1
H28A H -0.0316 0.4618 -0.1644 0.032 Uiso 0.08(2) 1 d PR A 2
Cl4 Cl 0.0953(2) 0.4694(2) -0.2227(2) 0.0326(5) Uani 0.92(2) 1 d PD A 1
Cl5 Cl 0.0644(3) 0.6702(3) -0.13383(12) 0.0298(4) Uani 0.92(2) 1 d PD A 1
Cl6 Cl -0.0874(3) 0.59874(18) -0.2188(2) 0.0323(6) Uani 0.92(2) 1 d PD A 1
Cl4A Cl 0.080(2) 0.478(3) -0.2350(13) 0.0326(5) Uani 0.08(2) 1 d PD A 2
Cl5A Cl 0.047(3) 0.6853(19) -0.1381(16) 0.0298(4) Uani 0.08(2) 1 d PD A 2
Cl6A Cl -0.069(2) 0.603(2) -0.2324(14) 0.0323(6) Uani 0.08(2) 1 d PD A 2
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'
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'
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
Cl1 Cu1 Cl2 98.61(3) . . yes
Cl1 Cu1 Cl3 144.49(3) . . yes
Cl2 Cu1 Cl3 97.65(3) . . yes
Cl1 Cu1 Cl3 98.34(3) . 3_575 yes
Cl2 Cu1 Cl3 143.80(3) . 3_575 yes
Cl3 Cu1 Cl3 86.53(3) . 3_575 yes
Cu1 Cl3 Cu1 93.47(3) . 3_575 ?
C15 N1 C1 125.2(2) . . ?
C15 N1 C13 109.6(2) . . ?
C1 N1 C13 124.9(2) . . ?
C15 N2 C16 125.5(2) . . ?
C15 N2 C14 109.8(2) . . ?
C16 N2 C14 124.5(2) . . ?
C2 C1 C6 123.7(2) . . ?
C2 C1 N1 117.9(2) . . ?
C6 C1 N1 118.3(2) . . ?
C1 C2 C3 116.7(2) . . ?
C1 C2 C7 122.6(2) . . ?
C3 C2 C7 120.7(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C10 121.5(2) . . ?
C1 C6 C10 121.2(2) . . ?
C2 C7 C9 112.9(2) . . ?
C2 C7 C8 109.5(2) . . ?
C9 C7 C8 110.5(2) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.1(2) . . ?
C6 C10 C12 111.1(2) . . ?
C11 C10 C12 109.1(2) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 103.0(2) . . ?
N1 C13 H13A 111.2 . . ?
C14 C13 H13A 111.2 . . ?
N1 C13 H13B 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
N2 C14 C13 103.0(2) . . ?
N2 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
N2 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N2 C15 N1 114.5(2) . . ?
N2 C15 H15 122.7 . . ?
N1 C15 H15 122.7 . . ?
C17 C16 C21 123.6(2) . . ?
C17 C16 N2 118.7(2) . . ?
C21 C16 N2 117.7(2) . . ?
C16 C17 C18 116.6(2) . . ?
C16 C17 C22 123.7(2) . . ?
C18 C17 C22 119.7(2) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.0(2) . . ?
C20 C21 C25 120.1(2) . . ?
C16 C21 C25 122.9(2) . . ?
C17 C22 C24 110.7(2) . . ?
C17 C22 C23 111.5(2) . . ?
C24 C22 C23 111.0(2) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.0(2) . . ?
C21 C25 C26 111.1(2) . . ?
C27 C25 C26 111.1(2) . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl5A C28 Cl4 116.8(13) . . ?
Cl5A C28 Cl4A 120.5(17) . . ?
Cl4 C28 Cl4A 11.4(12) . . ?
Cl5A C28 Cl5 9.8(11) . . ?
Cl4 C28 Cl5 110.4(3) . . ?
Cl4A C28 Cl5 115.6(12) . . ?
Cl5A C28 Cl6A 101.7(15) . . ?
Cl4 C28 Cl6A 101.3(15) . . ?
Cl4A C28 Cl6A 90(2) . . ?
Cl5 C28 Cl6A 110.8(9) . . ?
Cl5A C28 Cl6 101.0(12) . . ?
Cl4 C28 Cl6 112.5(4) . . ?
Cl4A C28 Cl6 101.2(15) . . ?
Cl5 C28 Cl6 110.7(2) . . ?
Cl6A C28 Cl6 13.0(13) . . ?
Cl5A C28 H28 110.7 . . ?
Cl4 C28 H28 107.7 . . ?
Cl4A C28 H28 113.6 . . ?
Cl5 C28 H28 107.7 . . ?
Cl6A C28 H28 118.8 . . ?
Cl6 C28 H28 107.7 . . ?
Cl5A C28 H28A 137.3 . . ?
Cl4 C28 H28A 98.0 . . ?
Cl4A C28 H28A 98.5 . . ?
Cl5 C28 H28A 136.6 . . ?
Cl6A C28 H28A 94.3 . . ?
Cl6 C28 H28A 86.3 . . ?
H28 C28 H28A 30.1 . . ?
C28 Cl5A Cl6A 39.2(7) . . ?
C28 Cl6A Cl5A 39.2(7) . . ?
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 Cl1 2.1913(9) . yes
Cu1 Cl2 2.2120(8) . yes
Cu1 Cl3 2.2918(8) . yes
Cu1 Cl3 2.3165(9) 3_575 yes
Cl3 Cu1 2.3165(9) 3_575 yes
N1 C15 1.313(3) . ?
N1 C1 1.451(3) . ?
N1 C13 1.483(3) . ?
N2 C15 1.307(3) . ?
N2 C16 1.445(3) . ?
N2 C14 1.481(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.520(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.538(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(4) . ?
C10 C12 1.536(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.537(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C17 1.397(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.398(4) . ?
C17 C22 1.511(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(4) . ?
C22 C24 1.527(4) . ?
C22 C23 1.530(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.529(4) . ?
C25 C26 1.533(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Cl5A 1.762(3) . ?
C28 Cl4 1.754(3) . ?
C28 Cl4A 1.755(3) . ?
C28 Cl5 1.762(3) . ?
C28 Cl6A 1.763(3) . ?
C28 Cl6 1.763(3) . ?
C28 H28 1.0000 . ?
C28 H28A 1.0968 . ?
Cl5A Cl6A 2.73(3) . ?
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
Cl1 Cu1 Cl3 Cu1 -99.51(5) . . . 3_575 ?
Cl2 Cu1 Cl3 Cu1 143.86(3) . . . 3_575 ?
Cl3 Cu1 Cl3 Cu1 0.0 3_575 . . 3_575 ?
C15 N1 C1 C2 81.9(3) . . . . ?
C13 N1 C1 C2 -90.5(3) . . . . ?
C15 N1 C1 C6 -99.0(3) . . . . ?
C13 N1 C1 C6 88.6(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 C7 178.0(2) . . . . ?
N1 C1 C2 C7 -2.9(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 -177.5(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C10 178.3(2) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
N1 C1 C6 C5 -179.8(2) . . . . ?
C2 C1 C6 C10 -178.4(2) . . . . ?
N1 C1 C6 C10 2.5(4) . . . . ?
C1 C2 C7 C9 138.8(3) . . . . ?
C3 C2 C7 C9 -43.5(4) . . . . ?
C1 C2 C7 C8 -97.6(3) . . . . ?
C3 C2 C7 C8 80.0(3) . . . . ?
C5 C6 C10 C11 27.3(4) . . . . ?
C1 C6 C10 C11 -155.1(2) . . . . ?
C5 C6 C10 C12 -95.8(3) . . . . ?
C1 C6 C10 C12 81.8(3) . . . . ?
C15 N1 C13 C14 -1.4(3) . . . . ?
C1 N1 C13 C14 172.0(2) . . . . ?
C15 N2 C14 C13 -2.6(3) . . . . ?
C16 N2 C14 C13 173.3(2) . . . . ?
N1 C13 C14 N2 2.3(3) . . . . ?
C16 N2 C15 N1 -174.0(2) . . . . ?
C14 N2 C15 N1 1.9(3) . . . . ?
C1 N1 C15 N2 -173.6(2) . . . . ?
C13 N1 C15 N2 -0.2(3) . . . . ?
C15 N2 C16 C17 -86.7(3) . . . . ?
C14 N2 C16 C17 98.0(3) . . . . ?
C15 N2 C16 C21 92.6(3) . . . . ?
C14 N2 C16 C21 -82.8(3) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
N2 C16 C17 C18 178.9(2) . . . . ?
C21 C16 C17 C22 179.8(3) . . . . ?
N2 C16 C17 C22 -1.0(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C22 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C20 C21 C25 180.0(2) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
N2 C16 C21 C20 -179.4(2) . . . . ?
C17 C16 C21 C25 179.9(2) . . . . ?
N2 C16 C21 C25 0.7(4) . . . . ?
C16 C17 C22 C24 -118.5(3) . . . . ?
C18 C17 C22 C24 61.6(3) . . . . ?
C16 C17 C22 C23 117.4(3) . . . . ?
C18 C17 C22 C23 -62.6(3) . . . . ?
C20 C21 C25 C27 -63.7(3) . . . . ?
C16 C21 C25 C27 116.2(3) . . . . ?
C20 C21 C25 C26 60.4(3) . . . . ?
C16 C21 C25 C26 -119.7(3) . . . . ?
Cl4 C28 Cl5A Cl6A 109(2) . . . . ?
Cl4A C28 Cl5A Cl6A 97(3) . . . . ?
Cl5 C28 Cl5A Cl6A 159(8) . . . . ?
Cl6 C28 Cl5A Cl6A -13.2(13) . . . . ?
Cl4 C28 Cl6A Cl5A -120.8(13) . . . . ?
Cl4A C28 Cl6A Cl5A -121.2(16) . . . . ?
Cl5 C28 Cl6A Cl5A -3.7(14) . . . . ?
Cl6 C28 Cl6A Cl5A 89(4) . . . . ?
