#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/72/2237205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237205
loop_
_publ_author_name
'Neuba, Adam'
'Flörke, Ulrich'
'Henkel, Gerald'
_publ_section_title
;
 The mixed-valent copper thiolate complex
 hexakis{μ₃-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I)
 bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane
 disolvate
;
_journal_coeditor_code           NR2037
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m54
_journal_page_last               m55
_journal_paper_doi               10.1107/S1600536812050428
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu6 (C11 H14 N3 S)6] (P F6)2, 2C2 H3 N, 2C H2 Cl2'
_chemical_formula_moiety
'C66 H84 Cu6 N18 S6 2+, 2(F6 P -), 2(C H2 Cl2), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H94 Cl4 Cu6 F12 N20 P2 S6'
_chemical_formula_weight         2245.01
_chemical_name_systematic
;
Hexakis{μ₃-2-[(1,3-
dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I)
bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.371(4)
_cell_angle_beta                 94.768(4)
_cell_angle_gamma                102.691(4)
_cell_formula_units_Z            1
_cell_length_a                   13.019(2)
_cell_length_b                   13.687(3)
_cell_length_c                   13.875(3)
_cell_measurement_reflns_used    5162
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.43
_cell_volume                     2257.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18315
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+1.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                8260
_reflns_number_total             10640
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nr2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        2257.8(7)
_cod_database_code               2237205
_cod_database_fobs_code          2237205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.62734(3) 0.54975(3) 0.13981(3) 0.01963(11) Uani d . 1 1
Cu Cu2 0.54012(3) 0.67921(3) 0.08413(3) 0.01902(10) Uani d . 1 1
Cu Cu3 0.55066(3) 0.59234(3) -0.10848(3) 0.01968(11) Uani d . 1 1
S S1 0.45590(6) 0.58501(6) 0.18015(6) 0.01848(16) Uani d . 1 1
S S2 0.69051(6) 0.61789(6) 0.01818(6) 0.01843(16) Uani d . 1 1
S S3 0.38980(6) 0.62400(6) -0.03894(6) 0.01842(16) Uani d . 1 1
N N1 0.6730(2) 0.5961(2) 0.2925(2) 0.0223(6) Uani d . 1 1
N N2 0.8297(3) 0.5366(3) 0.2911(3) 0.0335(7) Uani d . 1 1
N N3 0.7236(3) 0.4993(3) 0.3983(2) 0.0304(7) Uani d . 1 1
N N4 0.6463(2) 0.8206(2) 0.1608(2) 0.0204(6) Uani d . 1 1
N N5 0.5361(3) 0.9110(3) 0.2603(2) 0.0289(7) Uani d . 1 1
N N6 0.6917(3) 0.9194(2) 0.3424(2) 0.0279(7) Uani d . 1 1
N N7 0.5452(2) 0.7096(2) -0.1660(2) 0.0230(6) Uani d . 1 1
N N8 0.7187(3) 0.7395(3) -0.2063(2) 0.0323(7) Uani d . 1 1
N N9 0.6661(3) 0.8836(3) -0.1248(2) 0.0322(7) Uani d . 1 1
C C1 0.7392(3) 0.5479(3) 0.3274(3) 0.0249(7) Uani d . 1 1
C C2 0.8823(3) 0.5962(4) 0.2311(3) 0.0387(9) Uani d . 1 1
H H2A 0.8430 0.6476 0.2239 0.058 Uiso calc R 1 1
H H2B 0.8839 0.5470 0.1628 0.058 Uiso calc R 1 1
H H2C 0.9554 0.6342 0.2661 0.058 Uiso calc R 1 1
C C3 0.8860(3) 0.4806(3) 0.3424(3) 0.0378(9) Uani d . 1 1
H H3A 0.9553 0.5278 0.3831 0.045 Uiso calc R 1 1
H H3B 0.8985 0.4166 0.2919 0.045 Uiso calc R 1 1
C C4 0.8101(4) 0.4500(4) 0.4119(3) 0.0401(10) Uani d . 1 1
H H4A 0.7829 0.3716 0.3906 0.048 Uiso calc R 1 1
H H4B 0.8458 0.4782 0.4846 0.048 Uiso calc R 1 1
C C5 0.6194(4) 0.4573(3) 0.4214(3) 0.0378(9) Uani d . 1 1
H H5A 0.5634 0.4623 0.3728 0.057 Uiso calc R 1 1
H H5B 0.6138 0.4988 0.4917 0.057 Uiso calc R 1 1
H H5C 0.6108 0.3825 0.4153 0.057 Uiso calc R 1 1
C C6 0.6089(3) 0.6453(3) 0.3558(2) 0.0222(7) Uani d . 1 1
C C7 0.6436(3) 0.7019(3) 0.4631(3) 0.0290(8) Uani d . 1 1
H H7A 0.7128 0.7049 0.4935 0.035 Uiso calc R 1 1
C C8 0.5792(3) 0.7521(3) 0.5236(3) 0.0325(9) Uani d . 1 1
H H8A 0.6045 0.7891 0.5950 0.039 Uiso calc R 1 1
C C9 0.4774(3) 0.7495(3) 0.4817(3) 0.0312(8) Uani d . 1 1
H H9A 0.4330 0.7836 0.5243 0.037 Uiso calc R 1 1
C C10 0.4412(3) 0.6965(3) 0.3767(3) 0.0252(7) Uani d . 1 1
H H10A 0.3717 0.6941 0.3474 0.030 Uiso calc R 1 1
C C11 0.5070(3) 0.6467(3) 0.3142(2) 0.0207(7) Uani d . 1 1
C C12 0.6285(3) 0.8814(3) 0.2505(3) 0.0219(7) Uani d . 1 1
C C13 0.4489(3) 0.8864(3) 0.1790(3) 0.0311(8) Uani d . 1 1
H H13A 0.4761 0.8797 0.1141 0.047 Uiso calc R 1 1
H H13B 0.4123 0.9435 0.1947 0.047 Uiso calc R 1 1
H H13C 0.3986 0.8190 0.1726 0.047 Uiso calc R 1 1
C C14 0.5292(3) 0.9639(3) 0.3666(3) 0.0304(8) Uani d . 1 1
H H14A 0.4766 0.9177 0.3918 0.036 Uiso calc R 1 1
H H14B 0.5092 1.0316 0.3759 0.036 Uiso calc R 1 1
C C15 0.6431(3) 0.9841(3) 0.4219(3) 0.0323(8) Uani d . 1 1
H H15A 0.6815 1.0605 0.4446 0.039 Uiso calc R 1 1
H H15B 0.6424 0.9604 0.4823 0.039 Uiso calc R 1 1
C C16 0.7869(3) 0.8878(3) 0.3696(3) 0.0306(8) Uani d . 1 1
H H16A 0.7860 0.8187 0.3191 0.046 Uiso calc R 1 1
H H16B 0.7880 0.8819 0.4382 0.046 Uiso calc R 1 1
H H16C 0.8507 0.9414 0.3696 0.046 Uiso calc R 1 1
C C17 0.7492(3) 0.8350(3) 0.1357(3) 0.0222(7) Uani d . 1 1
C C18 0.8246(3) 0.9346(3) 0.1699(3) 0.0261(7) Uani d . 1 1
H H18A 0.8076 0.9944 0.2162 0.031 Uiso calc R 1 1
C C19 0.9228(3) 0.9478(3) 0.1380(3) 0.0340(9) Uani d . 1 1
H H19A 0.9724 1.0161 0.1627 0.041 Uiso calc R 1 1
C C20 0.9495(3) 0.8614(3) 0.0697(3) 0.0379(9) Uani d . 1 1
H H20A 1.0171 0.8704 0.0478 0.045 Uiso calc R 1 1
C C21 0.8772(3) 0.7629(3) 0.0345(3) 0.0281(8) Uani d . 1 1
H H21A 0.8950 0.7042 -0.0126 0.034 Uiso calc R 1 1
C C22 0.7778(3) 0.7479(3) 0.0668(3) 0.0215(7) Uani d . 1 1
C C23 0.6375(3) 0.7756(3) -0.1655(3) 0.0256(7) Uani d . 1 1
C C24 0.7053(4) 0.6345(3) -0.2809(3) 0.0380(9) Uani d . 1 1
H H24A 0.6311 0.5930 -0.2913 0.057 Uiso calc R 1 1
H H24B 0.7528 0.5983 -0.2555 0.057 Uiso calc R 1 1
H H24C 0.7228 0.6409 -0.3463 0.057 Uiso calc R 1 1
C C25 0.8059(4) 0.8277(4) -0.2029(4) 0.0434(11) Uani d . 1 1
H H25A 0.8059 0.8367 -0.2709 0.052 Uiso calc R 1 1
H H25B 0.8757 0.8173 -0.1803 0.052 Uiso calc R 1 1
C C26 0.7820(4) 0.9227(3) -0.1238(3) 0.0413(10) Uani d . 1 1
H H26A 0.8238 0.9399 -0.0549 0.050 Uiso calc R 1 1
H H26B 0.7974 0.9865 -0.1448 0.050 Uiso calc R 1 1
C C27 0.6231(4) 0.9424(3) -0.0361(3) 0.0352(9) Uani d . 1 1
H H27A 0.5483 0.9383 -0.0578 0.053 Uiso calc R 1 1
H H27B 0.6645 1.0171 -0.0094 0.053 Uiso calc R 1 1
H H27C 0.6280 0.9108 0.0179 0.053 Uiso calc R 1 1
C C28 0.4523(3) 0.7436(3) -0.1644(2) 0.0229(7) Uani d . 1 1
C C29 0.4281(3) 0.8071(3) -0.2221(3) 0.0296(8) Uani d . 1 1
H H29A 0.4796 0.8321 -0.2594 0.035 Uiso calc R 1 1
C C30 0.3324(4) 0.8333(3) -0.2255(3) 0.0348(9) Uani d . 1 1
H H30A 0.3188 0.8760 -0.2649 0.042 Uiso calc R 1 1
C C31 0.2559(3) 0.7986(3) -0.1726(3) 0.0323(8) Uani d . 1 1
H H31A 0.1900 0.8175 -0.1753 0.039 Uiso calc R 1 1
C C32 0.2754(3) 0.7358(3) -0.1152(3) 0.0267(7) Uani d . 1 1
H H32A 0.2226 0.7119 -0.0785 0.032 Uiso calc R 1 1
C C33 0.3722(3) 0.7076(3) -0.1111(2) 0.0211(7) Uani d . 1 1
P P1 0.99842(9) 0.22393(9) 0.42113(8) 0.0350(2) Uani d . 1 1
F F1 1.0487(4) 0.1249(3) 0.3935(3) 0.0978(14) Uani d . 1 1
F F2 0.9544(3) 0.3243(3) 0.4447(3) 0.0989(14) Uani d . 1 1
F F3 0.8879(3) 0.1500(4) 0.4215(3) 0.1167(18) Uani d . 1 1
F F4 1.0369(3) 0.2506(3) 0.5397(2) 0.0782(11) Uani d . 1 1
F F5 1.1110(3) 0.2967(3) 0.4188(2) 0.0779(10) Uani d . 1 1
F F6 0.9664(3) 0.1973(3) 0.3009(2) 0.0729(10) Uani d . 1 1
C C100 0.8296(5) 0.4191(6) 0.8897(5) 0.0758(19) Uani d . 1 1
H H10B 0.7527 0.3814 0.8732 0.091 Uiso calc R 1 1
H H10C 0.8400 0.4814 0.9533 0.091 Uiso calc R 1 1
Cl Cl1 0.86150(19) 0.4642(3) 0.7934(2) 0.1522(14) Uani d . 1 1
Cl Cl2 0.89884(19) 0.3361(2) 0.91445(19) 0.1187(9) Uani d . 1 1
N N100 0.2667(4) 0.9850(5) 0.3182(4) 0.0770(16) Uani d . 1 1
C C101 0.1838(5) 0.9396(5) 0.3266(4) 0.0587(14) Uani d . 1 1
C C102 0.0791(5) 0.8897(5) 0.3378(5) 0.0701(16) Uani d . 1 1
H H10D 0.0340 0.8557 0.2699 0.105 Uiso calc R 1 1
H H10E 0.0484 0.9434 0.3817 0.105 Uiso calc R 1 1
H H10F 0.0833 0.8356 0.3694 0.105 Uiso calc R 1 1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 S2 . . 131.91(9)
N1 Cu1 S3 . 2_665 119.76(9)
S2 Cu1 S3 . 2_665 93.84(3)
N1 Cu1 S1 . . 85.99(9)
S2 Cu1 S1 . . 113.14(3)
S3 Cu1 S1 2_665 . 112.85(3)
N4 Cu2 S3 . . 134.56(8)
N4 Cu2 S1 . . 117.78(8)
S3 Cu2 S1 . . 92.23(3)
N4 Cu2 S2 . . 86.45(8)
S3 Cu2 S2 . . 113.28(3)
S1 Cu2 S2 . . 113.61(3)
N7 Cu3 S1 . 2_665 134.18(9)
N7 Cu3 S2 . . 119.29(9)
S1 Cu3 S2 2_665 . 91.71(3)
N7 Cu3 S3 . . 86.41(9)
S1 Cu3 S3 2_665 . 113.47(3)
S2 Cu3 S3 . . 112.56(3)
C11 S1 Cu3 . 2_665 116.61(11)
C11 S1 Cu2 . . 112.10(11)
Cu3 S1 Cu2 2_665 . 110.12(4)
C11 S1 Cu1 . . 92.50(12)
Cu3 S1 Cu1 2_665 . 65.70(3)
Cu2 S1 Cu1 . . 65.26(3)
C22 S2 Cu1 . . 115.66(11)
C22 S2 Cu3 . . 115.33(11)
Cu1 S2 Cu3 . . 109.54(4)
C22 S2 Cu2 . . 93.03(12)
Cu1 S2 Cu2 . . 65.89(3)
Cu3 S2 Cu2 . . 66.17(3)
C33 S3 Cu1 . 2_665 113.41(11)
C33 S3 Cu2 . . 118.10(12)
Cu1 S3 Cu2 2_665 . 108.65(3)
C33 S3 Cu3 . . 92.50(12)
Cu1 S3 Cu3 2_665 . 65.86(3)
Cu2 S3 Cu3 . . 66.04(3)
C1 N1 C6 . . 120.3(3)
C1 N1 Cu1 . . 117.8(2)
C6 N1 Cu1 . . 117.9(2)
C1 N2 C2 . . 124.9(3)
C1 N2 C3 . . 111.6(3)
C2 N2 C3 . . 121.4(3)
C1 N3 C5 . . 124.3(3)
C1 N3 C4 . . 110.7(3)
C5 N3 C4 . . 119.4(3)
C12 N4 C17 . . 120.5(3)
C12 N4 Cu2 . . 118.8(2)
C17 N4 Cu2 . . 117.5(2)
C12 N5 C13 . . 126.2(3)
C12 N5 C14 . . 111.9(3)
C13 N5 C14 . . 121.7(3)
C12 N6 C16 . . 126.7(3)
C12 N6 C15 . . 111.3(3)
C16 N6 C15 . . 121.0(3)
C23 N7 C28 . . 120.0(3)
C23 N7 Cu3 . . 117.7(2)
C28 N7 Cu3 . . 117.1(2)
C23 N8 C24 . . 123.9(3)
C23 N8 C25 . . 110.6(3)
C24 N8 C25 . . 120.5(3)
C23 N9 C27 . . 122.2(3)
C23 N9 C26 . . 109.0(3)
C27 N9 C26 . . 116.2(3)
N1 C1 N2 . . 123.1(3)
N1 C1 N3 . . 126.5(3)
N2 C1 N3 . . 110.3(3)
N2 C2 H2A . . 109.5
N2 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N2 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N2 C3 C4 . . 103.3(3)
N2 C3 H3A . . 111.1
C4 C3 H3A . . 111.1
N2 C3 H3B . . 111.1
C4 C3 H3B . . 111.1
H3A C3 H3B . . 109.1
N3 C4 C3 . . 103.9(3)
N3 C4 H4A . . 111.0
C3 C4 H4A . . 111.0
N3 C4 H4B . . 111.0
C3 C4 H4B . . 111.0
H4A C4 H4B . . 109.0
N3 C5 H5A . . 109.5
N3 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
N3 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
N1 C6 C11 . . 120.4(3)
N1 C6 C7 . . 122.7(3)
C11 C6 C7 . . 116.7(3)
C8 C7 C6 . . 121.5(4)
C8 C7 H7A . . 119.3
C6 C7 H7A . . 119.3
C7 C8 C9 . . 120.9(3)
C7 C8 H8A . . 119.6
C9 C8 H8A . . 119.6
C8 C9 C10 . . 119.3(4)
C8 C9 H9A . . 120.3
C10 C9 H9A . . 120.3
C9 C10 C11 . . 120.2(3)
C9 C10 H10A . . 119.9
C11 C10 H10A . . 119.9
C10 C11 C6 . . 121.3(3)
C10 C11 S1 . . 117.0(3)
C6 C11 S1 . . 121.6(3)
N4 C12 N6 . . 128.3(3)
N4 C12 N5 . . 122.1(3)
N6 C12 N5 . . 109.6(3)
N5 C13 H13A . . 109.5
N5 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
N5 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
N5 C14 C15 . . 102.7(3)
N5 C14 H14A . . 111.2
C15 C14 H14A . . 111.2
N5 C14 H14B . . 111.2
C15 C14 H14B . . 111.2
H14A C14 H14B . . 109.1
N6 C15 C14 . . 102.9(3)
N6 C15 H15A . . 111.2
C14 C15 H15A . . 111.2
N6 C15 H15B . . 111.2
C14 C15 H15B . . 111.2
H15A C15 H15B . . 109.1
N6 C16 H16A . . 109.5
N6 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
N6 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
N4 C17 C18 . . 123.0(3)
N4 C17 C22 . . 119.5(3)
C18 C17 C22 . . 117.4(3)
C19 C18 C17 . . 121.7(3)
C19 C18 H18A . . 119.2
C17 C18 H18A . . 119.2
C18 C19 C20 . . 120.3(4)
C18 C19 H19A . . 119.9
C20 C19 H19A . . 119.9
C21 C20 C19 . . 119.4(4)
C21 C20 H20A . . 120.3
C19 C20 H20A . . 120.3
C20 C21 C22 . . 121.1(3)
C20 C21 H21A . . 119.5
C22 C21 H21A . . 119.5
C21 C22 C17 . . 120.2(3)
C21 C22 S2 . . 117.8(3)
C17 C22 S2 . . 122.0(3)
N7 C23 N8 . . 122.1(3)
N7 C23 N9 . . 127.5(3)
N8 C23 N9 . . 110.4(3)
N8 C24 H24A . . 109.5
N8 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
N8 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N8 C25 C26 . . 102.7(3)
N8 C25 H25A . . 111.2
C26 C25 H25A . . 111.2
N8 C25 H25B . . 111.2
C26 C25 H25B . . 111.2
H25A C25 H25B . . 109.1
N9 C26 C25 . . 102.3(3)
N9 C26 H26A . . 111.3
C25 C26 H26A . . 111.3
N9 C26 H26B . . 111.3
C25 C26 H26B . . 111.3
H26A C26 H26B . . 109.2
N9 C27 H27A . . 109.5
N9 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
N9 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
N7 C28 C33 . . 120.4(3)
N7 C28 C29 . . 122.7(3)
C33 C28 C29 . . 116.7(3)
C30 C29 C28 . . 121.8(4)
C30 C29 H29A . . 119.1
C28 C29 H29A . . 119.1
C29 C30 C31 . . 120.8(3)
C29 C30 H30A . . 119.6
C31 C30 H30A . . 119.6
C30 C31 C32 . . 119.7(4)
C30 C31 H31A . . 120.1
C32 C31 H31A . . 120.1
C31 C32 C33 . . 120.4(3)
C31 C32 H32A . . 119.8
C33 C32 H32A . . 119.8
C32 C33 C28 . . 120.6(3)
C32 C33 S3 . . 117.7(3)
C28 C33 S3 . . 121.7(3)
F2 P1 F3 . . 92.8(3)
F2 P1 F4 . . 90.9(2)
F3 P1 F4 . . 93.1(2)
F2 P1 F1 . . 176.4(3)
F3 P1 F1 . . 90.5(3)
F4 P1 F1 . . 90.6(2)
F2 P1 F6 . . 90.8(2)
F3 P1 F6 . . 89.5(2)
F4 P1 F6 . . 176.8(2)
F1 P1 F6 . . 87.5(2)
F2 P1 F5 . . 88.3(2)
F3 P1 F5 . . 178.7(2)
F4 P1 F5 . . 87.59(19)
F1 P1 F5 . . 88.4(2)
F6 P1 F5 . . 89.74(19)
Cl1 C100 Cl2 . . 116.3(3)
Cl1 C100 H10B . . 108.2
Cl2 C100 H10B . . 108.2
Cl1 C100 H10C . . 108.2
Cl2 C100 H10C . . 108.2
H10B C100 H10C . . 107.4
N100 C101 C102 . . 176.3(7)
C101 C102 H10D . . 109.5
C101 C102 H10E . . 109.5
H10D C102 H10E . . 109.5
C101 C102 H10F . . 109.5
H10D C102 H10F . . 109.5
H10E C102 H10F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 2.005(3)
Cu1 S2 . 2.2977(9)
Cu1 S3 2_665 2.2981(10)
Cu1 S1 . 2.4573(10)
Cu2 N4 . 2.018(3)
Cu2 S3 . 2.3017(9)
Cu2 S1 . 2.3117(9)
Cu2 S2 . 2.4312(9)
Cu3 N7 . 2.017(3)
Cu3 S1 2_665 2.2939(10)
Cu3 S2 . 2.3079(9)
Cu3 S3 . 2.4446(10)
S1 C11 . 1.782(3)
S1 Cu3 2_665 2.2939(10)
S2 C22 . 1.772(3)
S3 C33 . 1.779(3)
S3 Cu1 2_665 2.2981(10)
N1 C1 . 1.339(4)
N1 C6 . 1.385(4)
N2 C1 . 1.340(5)
N2 C2 . 1.450(5)
N2 C3 . 1.461(5)
N3 C1 . 1.356(4)
N3 C5 . 1.456(5)
N3 C4 . 1.462(5)
N4 C12 . 1.333(4)
N4 C17 . 1.400(4)
N5 C12 . 1.355(5)
N5 C13 . 1.433(5)
N5 C14 . 1.443(4)
N6 C12 . 1.339(4)
N6 C16 . 1.458(5)
N6 C15 . 1.465(5)
N7 C23 . 1.333(4)
N7 C28 . 1.387(5)
N8 C23 . 1.354(5)
N8 C24 . 1.445(5)
N8 C25 . 1.450(5)
N9 C23 . 1.357(5)
N9 C27 . 1.470(5)
N9 C26 . 1.483(5)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
C3 C4 . 1.522(6)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 H4A . 0.9900
C4 H4B . 0.9900
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C11 . 1.408(5)
C6 C7 . 1.424(5)
C7 C8 . 1.373(5)
C7 H7A . 0.9500
C8 C9 . 1.390(6)
C8 H8A . 0.9500
C9 C10 . 1.393(5)
C9 H9A . 0.9500
C10 C11 . 1.398(5)
C10 H10A . 0.9500
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 C15 . 1.536(6)
C14 H14A . 0.9900
C14 H14B . 0.9900
C15 H15A . 0.9900
C15 H15B . 0.9900
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C17 C18 . 1.405(5)
C17 C22 . 1.418(5)
C18 C19 . 1.381(5)
C18 H18A . 0.9500
C19 C20 . 1.396(6)
C19 H19A . 0.9500
C20 C21 . 1.376(5)
C20 H20A . 0.9500
C21 C22 . 1.398(5)
C21 H21A . 0.9500
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C25 C26 . 1.525(7)
C25 H25A . 0.9900
C25 H25B . 0.9900
C26 H26A . 0.9900
C26 H26B . 0.9900
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
C28 C33 . 1.417(5)
C28 C29 . 1.418(5)
C29 C30 . 1.371(6)
C29 H29A . 0.9500
C30 C31 . 1.374(6)
C30 H30A . 0.9500
C31 C32 . 1.390(5)
C31 H31A . 0.9500
C32 C33 . 1.399(5)
C32 H32A . 0.9500
P1 F2 . 1.555(3)
P1 F3 . 1.568(4)
P1 F4 . 1.579(3)
P1 F1 . 1.587(3)
P1 F6 . 1.589(3)
P1 F5 . 1.590(3)
C100 Cl1 . 1.685(6)
C100 Cl2 . 1.692(6)
C100 H10B . 0.9900
C100 H10C . 0.9900
N100 C101 . 1.156(7)
C101 C102 . 1.428(8)
C102 H10D . 0.9800
C102 H10E . 0.9800
C102 H10F . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C31 H31A F6 2_665 0.95 2.49 3.290(5) 141.1
C102 H10F F4 2_666 0.98 2.43 3.173(6) 132.7
C102 H10E F1 1_465 0.98 2.44 3.187(7) 133.2
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 Cu2 S1 C11 . . -5.52(16)
S3 Cu2 S1 C11 . . -150.02(13)
S2 Cu2 S1 C11 . . 93.33(13)
N4 Cu2 S1 Cu3 . 2_665 -137.09(9)
S3 Cu2 S1 Cu3 . 2_665 78.41(4)
S2 Cu2 S1 Cu3 . 2_665 -38.24(5)
N4 Cu2 S1 Cu1 . . -87.73(9)
S3 Cu2 S1 Cu1 . . 127.77(3)
S2 Cu2 S1 Cu1 . . 11.11(3)
N1 Cu1 S1 C11 . . 9.32(13)
S2 Cu1 S1 C11 . . -124.97(11)
S3 Cu1 S1 C11 2_665 . 130.02(11)
N1 Cu1 S1 Cu3 . 2_665 -108.86(9)
S2 Cu1 S1 Cu3 . 2_665 116.85(3)
S3 Cu1 S1 Cu3 2_665 2_665 11.84(3)
N1 Cu1 S1 Cu2 . . 122.56(9)
S2 Cu1 S1 Cu2 . . -11.73(3)
S3 Cu1 S1 Cu2 2_665 . -116.74(3)
N1 Cu1 S2 C22 . . -13.93(18)
S3 Cu1 S2 C22 2_665 . -150.72(13)
S1 Cu1 S2 C22 . . 92.41(13)
N1 Cu1 S2 Cu3 . . -146.33(12)
S3 Cu1 S2 Cu3 2_665 . 76.88(4)
S1 Cu1 S2 Cu3 . . -39.98(5)
N1 Cu1 S2 Cu2 . . -95.26(12)
S3 Cu1 S2 Cu2 2_665 . 127.95(3)
S1 Cu1 S2 Cu2 . . 11.08(3)
N7 Cu3 S2 C22 . . 6.66(16)
S1 Cu3 S2 C22 2_665 . 151.36(13)
S3 Cu3 S2 C22 . . -92.29(13)
N7 Cu3 S2 Cu1 . . 139.22(10)
S1 Cu3 S2 Cu1 2_665 . -76.07(4)
S3 Cu3 S2 Cu1 . . 40.28(4)
N7 Cu3 S2 Cu2 . . 88.31(10)
S1 Cu3 S2 Cu2 2_665 . -126.98(3)
S3 Cu3 S2 Cu2 . . -10.63(3)
N4 Cu2 S2 C22 . . -9.82(13)
S3 Cu2 S2 C22 . . 127.79(11)
S1 Cu2 S2 C22 . . -128.67(11)
N4 Cu2 S2 Cu1 . . 107.01(8)
S3 Cu2 S2 Cu1 . . -115.38(3)
S1 Cu2 S2 Cu1 . . -11.83(3)
N4 Cu2 S2 Cu3 . . -126.24(8)
S3 Cu2 S2 Cu3 . . 11.36(3)
S1 Cu2 S2 Cu3 . . 114.91(3)
N4 Cu2 S3 C33 . . 19.03(17)
S1 Cu2 S3 C33 . . 152.89(13)
S2 Cu2 S3 C33 . . -90.17(13)
N4 Cu2 S3 Cu1 . 2_665 149.98(11)
S1 Cu2 S3 Cu1 . 2_665 -76.16(4)
S2 Cu2 S3 Cu1 . 2_665 40.78(4)
N4 Cu2 S3 Cu3 . . 98.47(11)
S1 Cu2 S3 Cu3 . . -127.67(3)
S2 Cu2 S3 Cu3 . . -10.73(3)
N7 Cu3 S3 C33 . . 10.70(14)
S1 Cu3 S3 C33 2_665 . -126.53(11)
S2 Cu3 S3 C33 . . 131.02(11)
N7 Cu3 S3 Cu1 . 2_665 125.29(9)
S1 Cu3 S3 Cu1 2_665 2_665 -11.94(3)
S2 Cu3 S3 Cu1 . 2_665 -114.39(3)
N7 Cu3 S3 Cu2 . . -109.07(9)
S1 Cu3 S3 Cu2 2_665 . 113.70(3)
S2 Cu3 S3 Cu2 . . 11.25(3)
S2 Cu1 N1 C1 . . -96.4(3)
S3 Cu1 N1 C1 2_665 . 31.7(3)
S1 Cu1 N1 C1 . . 145.8(3)
S2 Cu1 N1 C6 . . 105.9(2)
S3 Cu1 N1 C6 2_665 . -126.0(2)
S1 Cu1 N1 C6 . . -11.9(2)
S3 Cu2 N4 C12 . . 90.9(3)
S1 Cu2 N4 C12 . . -34.6(3)
S2 Cu2 N4 C12 . . -149.5(2)
S3 Cu2 N4 C17 . . -109.2(2)
S1 Cu2 N4 C17 . . 125.3(2)
S2 Cu2 N4 C17 . . 10.4(2)
S1 Cu3 N7 C23 2_665 . -97.8(3)
S2 Cu3 N7 C23 . . 28.6(3)
S3 Cu3 N7 C23 . . 142.5(3)
S1 Cu3 N7 C28 2_665 . 107.5(2)
S2 Cu3 N7 C28 . . -126.2(2)
S3 Cu3 N7 C28 . . -12.2(2)
C6 N1 C1 N2 . . -152.7(3)
Cu1 N1 C1 N2 . . 50.2(4)
C6 N1 C1 N3 . . 31.1(5)
Cu1 N1 C1 N3 . . -126.0(3)
C2 N2 C1 N1 . . 16.7(6)
C3 N2 C1 N1 . . -179.7(3)
C2 N2 C1 N3 . . -166.5(4)
C3 N2 C1 N3 . . -2.9(4)
C5 N3 C1 N1 . . 23.3(6)
C4 N3 C1 N1 . . 176.4(3)
C5 N3 C1 N2 . . -153.3(4)
C4 N3 C1 N2 . . -0.2(4)
C1 N2 C3 C4 . . 4.6(4)
C2 N2 C3 C4 . . 168.8(4)
C1 N3 C4 C3 . . 3.0(4)
C5 N3 C4 C3 . . 157.6(3)
N2 C3 C4 N3 . . -4.4(4)
C1 N1 C6 C11 . . -146.9(3)
Cu1 N1 C6 C11 . . 10.2(4)
C1 N1 C6 C7 . . 36.9(5)
Cu1 N1 C6 C7 . . -166.0(3)
N1 C6 C7 C8 . . 178.4(3)
C11 C6 C7 C8 . . 2.1(5)
C6 C7 C8 C9 . . -0.1(6)
C7 C8 C9 C10 . . -0.9(6)
C8 C9 C10 C11 . . -0.2(5)
C9 C10 C11 C6 . . 2.4(5)
C9 C10 C11 S1 . . -177.8(3)
N1 C6 C11 C10 . . -179.7(3)
C7 C6 C11 C10 . . -3.3(5)
N1 C6 C11 S1 . . 0.5(4)
C7 C6 C11 S1 . . 176.9(3)
Cu3 S1 C11 C10 2_665 . -123.8(2)
Cu2 S1 C11 C10 . . 108.0(3)
Cu1 S1 C11 C10 . . 172.2(2)
Cu3 S1 C11 C6 2_665 . 56.0(3)
Cu2 S1 C11 C6 . . -72.2(3)
Cu1 S1 C11 C6 . . -7.9(3)
C17 N4 C12 N6 . . -36.2(5)
Cu2 N4 C12 N6 . . 123.1(3)
C17 N4 C12 N5 . . 146.0(3)
Cu2 N4 C12 N5 . . -54.7(4)
C16 N6 C12 N4 . . -11.8(6)
C15 N6 C12 N4 . . 179.4(3)
C16 N6 C12 N5 . . 166.2(3)
C15 N6 C12 N5 . . -2.5(4)
C13 N5 C12 N4 . . -2.4(6)
C14 N5 C12 N4 . . 172.1(3)
C13 N5 C12 N6 . . 179.4(3)
C14 N5 C12 N6 . . -6.1(4)
C12 N5 C14 C15 . . 11.4(4)
C13 N5 C14 C15 . . -173.8(3)
C12 N6 C15 C14 . . 9.3(4)
C16 N6 C15 C14 . . -160.2(3)
N5 C14 C15 N6 . . -11.8(4)
C12 N4 C17 C18 . . -31.7(5)
Cu2 N4 C17 C18 . . 168.8(3)
C12 N4 C17 C22 . . 153.1(3)
Cu2 N4 C17 C22 . . -6.5(4)
N4 C17 C18 C19 . . -175.3(3)
C22 C17 C18 C19 . . 0.0(5)
C17 C18 C19 C20 . . 0.3(6)
C18 C19 C20 C21 . . 0.0(6)
C19 C20 C21 C22 . . -0.7(6)
C20 C21 C22 C17 . . 1.0(6)
C20 C21 C22 S2 . . -179.4(3)
N4 C17 C22 C21 . . 174.8(3)
C18 C17 C22 C21 . . -0.7(5)
N4 C17 C22 S2 . . -4.8(4)
C18 C17 C22 S2 . . 179.7(3)
Cu1 S2 C22 C21 . . 126.2(3)
Cu3 S2 C22 C21 . . -104.1(3)
Cu2 S2 C22 C21 . . -169.1(3)
Cu1 S2 C22 C17 . . -54.1(3)
Cu3 S2 C22 C17 . . 75.5(3)
Cu2 S2 C22 C17 . . 10.5(3)
C28 N7 C23 N8 . . -153.4(3)
Cu3 N7 C23 N8 . . 52.6(4)
C28 N7 C23 N9 . . 28.1(5)
Cu3 N7 C23 N9 . . -125.9(3)
C24 N8 C23 N7 . . 20.5(5)
C25 N8 C23 N7 . . 175.5(3)
C24 N8 C23 N9 . . -160.8(3)
C25 N8 C23 N9 . . -5.8(4)
C27 N9 C23 N7 . . 29.0(6)
C26 N9 C23 N7 . . 169.2(3)
C27 N9 C23 N8 . . -149.6(3)
C26 N9 C23 N8 . . -9.4(4)
C23 N8 C25 C26 . . 17.7(4)
C24 N8 C25 C26 . . 173.6(4)
C23 N9 C26 C25 . . 19.5(4)
C27 N9 C26 C25 . . 162.4(3)
N8 C25 C26 N9 . . -21.5(4)
C23 N7 C28 C33 . . -145.3(3)
Cu3 N7 C28 C33 . . 8.9(4)
C23 N7 C28 C29 . . 40.3(5)
Cu3 N7 C28 C29 . . -165.5(3)
N7 C28 C29 C30 . . 175.1(3)
C33 C28 C29 C30 . . 0.6(5)
C28 C29 C30 C31 . . 0.0(6)
C29 C30 C31 C32 . . -0.3(6)
C30 C31 C32 C33 . . -0.1(6)
C31 C32 C33 C28 . . 0.7(5)
C31 C32 C33 S3 . . -178.3(3)
N7 C28 C33 C32 . . -175.6(3)
C29 C28 C33 C32 . . -0.9(5)
N7 C28 C33 S3 . . 3.3(4)
C29 C28 C33 S3 . . 178.0(3)
Cu1 S3 C33 C32 2_665 . 103.8(3)
Cu2 S3 C33 C32 . . -127.5(2)
Cu3 S3 C33 C32 . . 168.5(3)
Cu1 S3 C33 C28 2_665 . -75.2(3)
Cu2 S3 C33 C28 . . 53.6(3)
Cu3 S3 C33 C28 . . -10.5(3)
