#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313898.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_4313898
loop_
_publ_author_name
'Huan Xu'
'John H. K. Yip'
_publ_section_title
;
 Novel Luminescent Tetranuclear and Pentanuclear Copper(I)-Dithiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4492
_journal_page_last               4494
_journal_paper_doi               10.1021/ic030070h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C126 H113.5 Cl4 Cu5 F6 O P9 S4'
_chemical_formula_weight         2624.14
_chemical_name_common            2(PF6)Et2O.8CH2Cl2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2364(6)
_cell_length_b                   15.6546(4)
_cell_length_c                   30.8908(8)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.905
_cell_measurement_theta_min      2.233
_cell_volume                     11719.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.910409
_exptl_absorpt_correction_T_min  0.778368
_exptl_absorpt_correction_type   'Sadabs,(Sheldrick 200)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5374
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         20607
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                13651
_reflns_number_total             20607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030070h_1.cif
_cod_data_source_block           1283
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C126 H113.50 Cl4 Cu5 F6 O P9 S4'
_cod_database_code               4313898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.33993(2) 0.63336(4) 0.87049(2) 0.03246(15) Uani 1 1 d . . .
Cu2 Cu 0.18196(2) 0.59998(4) 0.85675(2) 0.03668(16) Uani 1 1 d . . .
Cu3 Cu 0.15613(2) 0.82032(4) 0.91212(2) 0.03556(16) Uani 1 1 d . . .
Cu4 Cu 0.31631(2) 0.85966(4) 0.91944(2) 0.03596(16) Uani 1 1 d . . .
Cu5 Cu 0.24879(2) 0.73010(4) 0.89002(2) 0.03640(16) Uani 1 1 d . . .
S1 S 0.25705(4) 0.66783(7) 0.82361(4) 0.0307(3) Uani 1 1 d . . .
S2 S 0.24136(5) 0.87074(7) 0.87274(4) 0.0308(3) Uani 1 1 d . . .
S3 S 0.17498(5) 0.67660(7) 0.92636(4) 0.0314(3) Uani 1 1 d . . .
S4 S 0.32034(5) 0.69896(7) 0.93596(4) 0.0302(3) Uani 1 1 d . . .
P1 P 0.33144(5) 0.48998(8) 0.87266(4) 0.0311(3) Uani 1 1 d . . .
P2 P 0.20361(5) 0.46585(8) 0.87607(5) 0.0342(3) Uani 1 1 d . . .
P3 P 0.10267(5) 0.64071(8) 0.82424(4) 0.0311(3) Uani 1 1 d . . .
P4 P 0.09046(5) 0.82903(7) 0.85972(4) 0.0282(3) Uani 1 1 d . . .
P5 P 0.16364(5) 0.90134(8) 0.97245(4) 0.0338(3) Uani 1 1 d . . .
P6 P 0.29378(5) 0.91479(8) 0.98389(4) 0.0324(3) Uani 1 1 d . . .
P7 P 0.39737(5) 0.87721(8) 0.88605(4) 0.0307(3) Uani 1 1 d . . .
P8 P 0.41064(5) 0.70133(8) 0.83912(4) 0.0287(3) Uani 1 1 d . . .
C1 C 0.24516(17) 0.7421(3) 0.78022(16) 0.0317(11) Uani 1 1 d . . .
C2 C 0.2358(2) 0.7004(3) 0.74203(17) 0.0438(13) Uani 1 1 d . . .
H2 H 0.2308 0.6409 0.7427 0.053 Uiso 1 1 calc R . .
C3 C 0.2334(2) 0.7416(4) 0.70221(18) 0.0548(16) Uani 1 1 d . . .
H3 H 0.2255 0.7107 0.6768 0.066 Uiso 1 1 calc R . .
C4 C 0.2424(2) 0.8270(4) 0.70042(19) 0.0549(16) Uani 1 1 d . . .
H4 H 0.2425 0.8549 0.6735 0.066 Uiso 1 1 calc R . .
C5 C 0.2514(2) 0.8743(4) 0.73854(18) 0.0441(14) Uani 1 1 d . . .
C6 C 0.2613(2) 0.9629(4) 0.7342(2) 0.0542(16) Uani 1 1 d . . .
H6 H 0.2610 0.9877 0.7065 0.065 Uiso 1 1 calc R . .
C7 C 0.2711(2) 1.0123(4) 0.7692(2) 0.0574(16) Uani 1 1 d . . .
H7 H 0.2799 1.0704 0.7659 0.069 Uiso 1 1 calc R . .
C8 C 0.2680(2) 0.9759(3) 0.81046(19) 0.0453(14) Uani 1 1 d . . .
H8 H 0.2740 1.0112 0.8347 0.054 Uiso 1 1 calc R . .
C9 C 0.25652(17) 0.8907(3) 0.81714(15) 0.0302(11) Uani 1 1 d . . .
C10 C 0.25138(17) 0.8337(3) 0.78078(15) 0.0299(11) Uani 1 1 d . . .
C11 C 0.19331(19) 0.6425(3) 0.97981(15) 0.0291(11) Uani 1 1 d . . .
C12 C 0.1470(2) 0.6319(3) 1.00472(18) 0.0486(14) Uani 1 1 d . . .
H12 H 0.1128 0.6507 0.9936 0.058 Uiso 1 1 calc R . .
C13 C 0.1487(3) 0.5947(4) 1.0456(2) 0.0659(18) Uani 1 1 d . . .
H13 H 0.1167 0.5922 1.0623 0.079 Uiso 1 1 calc R . .
C14 C 0.1964(3) 0.5621(4) 1.0612(2) 0.0575(16) Uani 1 1 d . . .
H14 H 0.1970 0.5337 1.0880 0.069 Uiso 1 1 calc R . .
C15 C 0.2455(2) 0.5706(3) 1.03725(18) 0.0465(14) Uani 1 1 d . . .
C16 C 0.2939(3) 0.5329(4) 1.0549(2) 0.0624(17) Uani 1 1 d . . .
H16 H 0.2920 0.5029 1.0811 0.075 Uiso 1 1 calc R . .
C17 C 0.3424(3) 0.5393(4) 1.0348(2) 0.0666(18) Uani 1 1 d . . .
H17 H 0.3739 0.5115 1.0459 0.080 Uiso 1 1 calc R . .
C18 C 0.3453(2) 0.5887(4) 0.99665(18) 0.0500(14) Uani 1 1 d . . .
H18 H 0.3797 0.5947 0.9833 0.060 Uiso 1 1 calc R . .
C19 C 0.30058(19) 0.6282(3) 0.97809(15) 0.0314(11) Uani 1 1 d . . .
C20 C 0.24657(19) 0.6162(3) 0.99659(15) 0.0313(11) Uani 1 1 d . . .
C21 C 0.27118(18) 0.4489(3) 0.90198(16) 0.0329(11) Uani 1 1 d . . .
H21A H 0.2762 0.3874 0.9064 0.039 Uiso 1 1 calc R . .
H21B H 0.2708 0.4758 0.9306 0.039 Uiso 1 1 calc R . .
C22 C 0.09653(17) 0.7559(3) 0.81348(15) 0.0276(10) Uani 1 1 d . . .
H22A H 0.1289 0.7734 0.7970 0.033 Uiso 1 1 calc R . .
H22B H 0.0641 0.7645 0.7946 0.033 Uiso 1 1 calc R . .
C23 C 0.22648(18) 0.8852(3) 1.00613(16) 0.0348(12) Uani 1 1 d . . .
H23A H 0.2218 0.9174 1.0330 0.042 Uiso 1 1 calc R . .
H23B H 0.2282 0.8246 1.0140 0.042 Uiso 1 1 calc R . .
C24 C 0.40734(18) 0.8186(3) 0.83509(15) 0.0301(11) Uani 1 1 d . . .
H24A H 0.4416 0.8387 0.8221 0.036 Uiso 1 1 calc R . .
H24B H 0.3771 0.8336 0.8152 0.036 Uiso 1 1 calc R . .
C1A C 0.3888(2) 0.4375(3) 0.90204(17) 0.0363(12) Uani 1 1 d . . .
C2A C 0.4395(2) 0.4349(3) 0.8821(2) 0.0528(15) Uani 1 1 d . . .
H2A H 0.4430 0.4577 0.8541 0.063 Uiso 1 1 calc R . .
C3A C 0.4847(2) 0.3997(4) 0.9025(2) 0.0627(17) Uani 1 1 d . . .
H3A H 0.5190 0.3986 0.8886 0.075 Uiso 1 1 calc R . .
C4A C 0.4795(3) 0.3659(4) 0.9434(2) 0.0657(19) Uani 1 1 d . . .
H4A H 0.5105 0.3428 0.9578 0.079 Uiso 1 1 calc R . .
C5A C 0.4297(3) 0.3660(4) 0.9632(2) 0.0673(18) Uani 1 1 d . . .
H5A H 0.4260 0.3408 0.9906 0.081 Uiso 1 1 calc R . .
C6A C 0.3845(2) 0.4031(4) 0.94291(18) 0.0528(15) Uani 1 1 d . . .
H6A H 0.3505 0.4049 0.9571 0.063 Uiso 1 1 calc R . .
C1B C 0.33236(17) 0.4324(3) 0.82149(15) 0.0309(11) Uani 1 1 d . . .
C2B C 0.33319(18) 0.4788(3) 0.78328(17) 0.0382(12) Uani 1 1 d . . .
H2B H 0.3330 0.5389 0.7840 0.046 Uiso 1 1 calc R . .
C3B C 0.3343(2) 0.4364(4) 0.7442(2) 0.0533(15) Uani 1 1 d . . .
H3B H 0.3353 0.4678 0.7182 0.064 Uiso 1 1 calc R . .
C4B C 0.3340(2) 0.3490(4) 0.7428(2) 0.0561(16) Uani 1 1 d . . .
H4B H 0.3346 0.3208 0.7159 0.067 Uiso 1 1 calc R . .
C5B C 0.3328(2) 0.3020(4) 0.7803(2) 0.0505(15) Uani 1 1 d . . .
H5B H 0.3321 0.2420 0.7792 0.061 Uiso 1 1 calc R . .
C6B C 0.33268(19) 0.3432(3) 0.81965(18) 0.0399(13) Uani 1 1 d . . .
H6B H 0.3328 0.3113 0.8454 0.048 Uiso 1 1 calc R . .
C1C C 0.20010(18) 0.3802(3) 0.83622(17) 0.0357(12) Uani 1 1 d . . .
C2C C 0.2009(2) 0.2942(3) 0.84799(19) 0.0456(14) Uani 1 1 d . . .
H2C H 0.2031 0.2792 0.8774 0.055 Uiso 1 1 calc R . .
C3C C 0.1983(2) 0.2307(4) 0.8169(2) 0.0553(16) Uani 1 1 d . . .
H3C H 0.1986 0.1729 0.8252 0.066 Uiso 1 1 calc R . .
C4C C 0.1952(2) 0.2519(4) 0.7742(2) 0.0586(17) Uani 1 1 d . . .
H4C H 0.1934 0.2086 0.7531 0.070 Uiso 1 1 calc R . .
C5C C 0.1949(2) 0.3361(4) 0.7616(2) 0.0545(15) Uani 1 1 d . . .
H5C H 0.1928 0.3503 0.7321 0.065 Uiso 1 1 calc R . .
C6C C 0.19761(19) 0.4003(3) 0.79275(19) 0.0453(14) Uani 1 1 d . . .
H6C H 0.1978 0.4579 0.7841 0.054 Uiso 1 1 calc R . .
C1D C 0.1556(2) 0.4268(3) 0.9172(2) 0.0502(16) Uani 1 1 d . . .
C2D C 0.1030(2) 0.4035(4) 0.9028(3) 0.084(3) Uani 1 1 d . . .
H2D H 0.0945 0.4042 0.8730 0.101 Uiso 1 1 calc R . .
C3D C 0.0633(3) 0.3794(5) 0.9318(4) 0.114(4) Uani 1 1 d . . .
H3D H 0.0276 0.3652 0.9217 0.137 Uiso 1 1 calc R . .
C4D C 0.0753(4) 0.3762(5) 0.9749(4) 0.109(4) Uani 1 1 d . . .
H4D H 0.0483 0.3581 0.9944 0.131 Uiso 1 1 calc R . .
C5D C 0.1266(5) 0.3990(4) 0.9899(3) 0.109(4) Uani 1 1 d . . .
H5D H 0.1347 0.3981 1.0197 0.131 Uiso 1 1 calc R . .
C6D C 0.1668(3) 0.4238(4) 0.9605(2) 0.084(3) Uani 1 1 d . . .
H6D H 0.2022 0.4387 0.9707 0.101 Uiso 1 1 calc R . .
C1E C 0.03616(18) 0.6110(3) 0.84710(18) 0.0354(12) Uani 1 1 d . . .
C2E C -0.0122(2) 0.6146(3) 0.8227(2) 0.0473(14) Uani 1 1 d . . .
H2E H -0.0106 0.6301 0.7934 0.057 Uiso 1 1 calc R . .
C3E C -0.0628(2) 0.5958(4) 0.8407(3) 0.0601(18) Uani 1 1 d . . .
H3E H -0.0954 0.5988 0.8238 0.072 Uiso 1 1 calc R . .
C4E C -0.0646(2) 0.5728(4) 0.8834(3) 0.067(2) Uani 1 1 d . . .
H4E H -0.0988 0.5606 0.8961 0.080 Uiso 1 1 calc R . .
C5E C -0.0170(3) 0.5676(4) 0.9078(2) 0.0637(17) Uani 1 1 d . . .
H5E H -0.0186 0.5502 0.9369 0.076 Uiso 1 1 calc R . .
C6E C 0.0333(2) 0.5879(3) 0.88994(19) 0.0471(14) Uani 1 1 d . . .
H6E H 0.0656 0.5858 0.9071 0.057 Uiso 1 1 calc R . .
C1F C 0.09656(18) 0.5968(3) 0.76989(17) 0.0346(12) Uani 1 1 d . . .
C2F C 0.0864(2) 0.5098(3) 0.7659(2) 0.0513(15) Uani 1 1 d . . .
H2F H 0.0813 0.4770 0.7910 0.062 Uiso 1 1 calc R . .
C3F C 0.0835(2) 0.4707(4) 0.7265(2) 0.0641(18) Uani 1 1 d . . .
H3F H 0.0765 0.4117 0.7248 0.077 Uiso 1 1 calc R . .
C4F C 0.0907(2) 0.5166(4) 0.6893(2) 0.0644(18) Uani 1 1 d . . .
H4F H 0.0886 0.4897 0.6621 0.077 Uiso 1 1 calc R . .
C5F C 0.1011(2) 0.6029(4) 0.6922(2) 0.0629(17) Uani 1 1 d . . .
H5F H 0.1062 0.6350 0.6669 0.076 Uiso 1 1 calc R . .
C6F C 0.1042(2) 0.6430(4) 0.73247(19) 0.0472(14) Uani 1 1 d . . .
H6F H 0.1116 0.7019 0.7341 0.057 Uiso 1 1 calc R . .
C1G C 0.01977(19) 0.8162(3) 0.87835(17) 0.0333(12) Uani 1 1 d . . .
C2G C 0.0110(2) 0.8092(4) 0.9219(2) 0.0582(17) Uani 1 1 d . . .
H2G H 0.0412 0.8077 0.9413 0.070 Uiso 1 1 calc R . .
C3G C -0.0427(3) 0.8042(5) 0.9376(3) 0.081(2) Uani 1 1 d . . .
H3G H -0.0488 0.8010 0.9675 0.098 Uiso 1 1 calc R . .
C4G C -0.0866(2) 0.8042(4) 0.9088(3) 0.071(2) Uani 1 1 d . . .
H4G H -0.1228 0.8005 0.9192 0.085 Uiso 1 1 calc R . .
C5G C -0.0780(2) 0.8094(4) 0.8654(2) 0.0565(17) Uani 1 1 d . . .
H5G H -0.1081 0.8083 0.8459 0.068 Uiso 1 1 calc R . .
C6G C -0.02501(19) 0.8164(3) 0.8501(2) 0.0461(14) Uani 1 1 d . . .
H6G H -0.0193 0.8214 0.8202 0.055 Uiso 1 1 calc R . .
C1H C 0.08592(17) 0.9310(3) 0.83002(15) 0.0279(11) Uani 1 1 d . . .
C2H C 0.0486(2) 0.9937(3) 0.84178(18) 0.0434(13) Uani 1 1 d . . .
H2H H 0.0240 0.9831 0.8644 0.052 Uiso 1 1 calc R . .
C3H C 0.0471(2) 1.0715(3) 0.8207(2) 0.0504(15) Uani 1 1 d . . .
H3H H 0.0214 1.1131 0.8290 0.060 Uiso 1 1 calc R . .
C4H C 0.0826(2) 1.0882(3) 0.78793(19) 0.0456(14) Uani 1 1 d . . .
H4H H 0.0817 1.1414 0.7738 0.055 Uiso 1 1 calc R . .
C5H C 0.1198(2) 1.0266(3) 0.77572(19) 0.0511(15) Uani 1 1 d . . .
H5H H 0.1442 1.0374 0.7529 0.061 Uiso 1 1 calc R . .
C6H C 0.1214(2) 0.9494(3) 0.79678(18) 0.0452(14) Uani 1 1 d . . .
H6H H 0.1473 0.9081 0.7883 0.054 Uiso 1 1 calc R . .
C1I C 0.1105(2) 0.8821(3) 1.01302(17) 0.0406(13) Uani 1 1 d . . .
C2I C 0.1160(2) 0.8212(4) 1.0443(2) 0.0609(17) Uani 1 1 d . . .
H2I H 0.1493 0.7907 1.0465 0.073 Uiso 1 1 calc R . .
C3I C 0.0743(3) 0.8027(4) 1.0730(2) 0.074(2) Uani 1 1 d . . .
H3I H 0.0797 0.7600 1.0941 0.089 Uiso 1 1 calc R . .
C4I C 0.0261(3) 0.8456(5) 1.0710(2) 0.080(2) Uani 1 1 d . . .
H4I H -0.0023 0.8336 1.0904 0.096 Uiso 1 1 calc R . .
C5I C 0.0198(4) 0.9054(7) 1.0407(4) 0.161(6) Uani 1 1 d . . .
H5I H -0.0139 0.9348 1.0384 0.194 Uiso 1 1 calc R . .
C6I C 0.0619(3) 0.9254(6) 1.0124(3) 0.131(4) Uani 1 1 d . . .
H6I H 0.0566 0.9699 0.9923 0.157 Uiso 1 1 calc R . .
C1J C 0.15806(19) 1.0156(3) 0.96308(16) 0.0366(12) Uani 1 1 d . . .
C2J C 0.1616(2) 1.0753(3) 0.99609(18) 0.0475(14) Uani 1 1 d . . .
H2J H 0.1681 1.0572 1.0247 0.057 Uiso 1 1 calc R . .
C3J C 0.1555(2) 1.1609(3) 0.9871(2) 0.0521(15) Uani 1 1 d . . .
H3J H 0.1592 1.2013 1.0095 0.063 Uiso 1 1 calc R . .
C4J C 0.1442(2) 1.1873(4) 0.9458(2) 0.0544(16) Uani 1 1 d . . .
H4J H 0.1394 1.2458 0.9400 0.065 Uiso 1 1 calc R . .
C5J C 0.1398(2) 1.1295(4) 0.9128(2) 0.0522(15) Uani 1 1 d . . .
H5J H 0.1317 1.1479 0.8845 0.063 Uiso 1 1 calc R . .
C6J C 0.1474(2) 1.0426(3) 0.92171(17) 0.0398(12) Uani 1 1 d . . .
H6J H 0.1452 1.0025 0.8991 0.048 Uiso 1 1 calc R . .
C1K C 0.29506(19) 1.0314(3) 0.98870(18) 0.0401(13) Uani 1 1 d . . .
C2K C 0.2963(2) 1.0795(3) 0.9516(2) 0.0487(14) Uani 1 1 d . . .
H2K H 0.2975 1.0524 0.9245 0.058 Uiso 1 1 calc R . .
C3K C 0.2959(3) 1.1684(4) 0.9541(3) 0.0682(19) Uani 1 1 d . . .
H3K H 0.2963 1.2013 0.9287 0.082 Uiso 1 1 calc R . .
C4K C 0.2950(3) 1.2071(4) 0.9932(3) 0.076(2) Uani 1 1 d . . .
H4K H 0.2954 1.2671 0.9947 0.091 Uiso 1 1 calc R . .
C5K C 0.2934(2) 1.1609(4) 1.0301(3) 0.0664(19) Uani 1 1 d . . .
H5K H 0.2920 1.1888 1.0570 0.080 Uiso 1 1 calc R . .
C6K C 0.2939(2) 1.0723(3) 1.0284(2) 0.0514(15) Uani 1 1 d . . .
H6K H 0.2935 1.0402 1.0541 0.062 Uiso 1 1 calc R . .
C1L C 0.33959(19) 0.8773(3) 1.02800(16) 0.0365(12) Uani 1 1 d . . .
C2L C 0.3863(2) 0.9245(4) 1.03978(18) 0.0490(14) Uani 1 1 d . . .
H2L H 0.3929 0.9778 1.0269 0.059 Uiso 1 1 calc R . .
C3L C 0.4228(2) 0.8924(4) 1.07047(19) 0.0562(16) Uani 1 1 d . . .
H3L H 0.4539 0.9249 1.0787 0.067 Uiso 1 1 calc R . .
C4L C 0.4146(3) 0.8153(4) 1.0888(2) 0.0636(18) Uani 1 1 d . . .
H4L H 0.4401 0.7940 1.1093 0.076 Uiso 1 1 calc R . .
C5L C 0.3684(3) 0.7673(4) 1.0773(2) 0.0649(18) Uani 1 1 d . . .
H5L H 0.3623 0.7137 1.0901 0.078 Uiso 1 1 calc R . .
C6L C 0.3315(2) 0.7993(3) 1.04697(18) 0.0489(14) Uani 1 1 d . . .
H6L H 0.3003 0.7669 1.0392 0.059 Uiso 1 1 calc R . .
C1M C 0.40788(18) 0.9890(3) 0.86999(17) 0.0344(12) Uani 1 1 d . . .
C2M C 0.4180(2) 1.0478(3) 0.9025(2) 0.0515(15) Uani 1 1 d . . .
H2M H 0.4197 1.0296 0.9315 0.062 Uiso 1 1 calc R . .
C3M C 0.4257(2) 1.1336(4) 0.8928(2) 0.0600(17) Uani 1 1 d . . .
H3M H 0.4328 1.1733 0.9150 0.072 Uiso 1 1 calc R . .
C4M C 0.4228(2) 1.1595(4) 0.8507(3) 0.0645(19) Uani 1 1 d . . .
H4M H 0.4283 1.2175 0.8440 0.077 Uiso 1 1 calc R . .
C5M C 0.4122(3) 1.1026(4) 0.8178(2) 0.0629(17) Uani 1 1 d . . .
H5M H 0.4103 1.1216 0.7890 0.076 Uiso 1 1 calc R . .
C6M C 0.4042(2) 1.0167(3) 0.82742(19) 0.0462(14) Uani 1 1 d . . .
H6M H 0.3964 0.9776 0.8051 0.055 Uiso 1 1 calc R . .
C1N C 0.46106(19) 0.8609(3) 0.91749(17) 0.0359(12) Uani 1 1 d . . .
C2N C 0.4578(2) 0.8295(3) 0.95878(18) 0.0459(14) Uani 1 1 d . . .
H2N H 0.4235 0.8123 0.9696 0.055 Uiso 1 1 calc R . .
C3N C 0.5049(2) 0.8230(4) 0.98476(19) 0.0575(16) Uani 1 1 d . . .
H3N H 0.5023 0.8034 1.0134 0.069 Uiso 1 1 calc R . .
C4N C 0.5552(2) 0.8452(4) 0.9684(2) 0.0608(18) Uani 1 1 d . . .
H4N H 0.5872 0.8403 0.9858 0.073 Uiso 1 1 calc R . .
C5N C 0.5589(2) 0.8746(4) 0.9268(2) 0.0564(16) Uani 1 1 d . . .
H5N H 0.5935 0.8892 0.9155 0.068 Uiso 1 1 calc R . .
C6N C 0.5121(2) 0.8826(3) 0.90161(19) 0.0471(14) Uani 1 1 d . . .
H6N H 0.5149 0.9032 0.8731 0.057 Uiso 1 1 calc R . .
C1O C 0.47919(18) 0.6814(3) 0.86179(17) 0.0339(12) Uani 1 1 d . . .
C2O C 0.4841(2) 0.6370(3) 0.89972(18) 0.0453(14) Uani 1 1 d . . .
H2O H 0.4522 0.6175 0.9135 0.054 Uiso 1 1 calc R . .
C3O C 0.5351(2) 0.6203(4) 0.9182(2) 0.0642(18) Uani 1 1 d . . .
H3O H 0.5378 0.5901 0.9445 0.077 Uiso 1 1 calc R . .
C4O C 0.5818(2) 0.6477(4) 0.8981(2) 0.0677(19) Uani 1 1 d . . .
H4O H 0.6166 0.6361 0.9106 0.081 Uiso 1 1 calc R . .
C5O C 0.5781(2) 0.6925(4) 0.8594(2) 0.0665(19) Uani 1 1 d . . .
H5O H 0.6103 0.7115 0.8457 0.080 Uiso 1 1 calc R . .
C6O C 0.52702(19) 0.7091(4) 0.8412(2) 0.0501(15) Uani 1 1 d . . .
H6O H 0.5243 0.7391 0.8149 0.060 Uiso 1 1 calc R . .
C1P C 0.41706(18) 0.6697(3) 0.78233(16) 0.0319(11) Uani 1 1 d . . .
C2P C 0.3815(2) 0.7020(3) 0.75100(18) 0.0421(13) Uani 1 1 d . . .
H2P H 0.3560 0.7447 0.7583 0.050 Uiso 1 1 calc R . .
C3P C 0.3833(2) 0.6716(4) 0.70906(19) 0.0523(15) Uani 1 1 d . . .
H3P H 0.3591 0.6942 0.6879 0.063 Uiso 1 1 calc R . .
C4P C 0.4201(3) 0.6084(4) 0.6978(2) 0.0571(16) Uani 1 1 d . . .
H4P H 0.4214 0.5882 0.6692 0.069 Uiso 1 1 calc R . .
C5P C 0.4549(2) 0.5752(4) 0.7293(2) 0.0523(15) Uani 1 1 d . . .
H5P H 0.4798 0.5317 0.7220 0.063 Uiso 1 1 calc R . .
C6P C 0.4535(2) 0.6051(3) 0.77099(18) 0.0408(13) Uani 1 1 d . . .
H6P H 0.4773 0.5816 0.7921 0.049 Uiso 1 1 calc R . .
P9 P 0.24055(6) 0.18165(10) 0.64389(6) 0.0555(4) Uani 1 1 d D . .
F1 F 0.2673(7) 0.2716(6) 0.6386(4) 0.147(7) Uani 0.50 1 d PD A 1
F2 F 0.1934(5) 0.2208(13) 0.6694(3) 0.128(7) Uani 0.50 1 d PD A 1
F3 F 0.2162(6) 0.0925(7) 0.6478(4) 0.134(6) Uani 0.50 1 d PD A 1
F4 F 0.2872(3) 0.1458(10) 0.6152(4) 0.119(6) Uani 0.50 1 d PD A 1
F1A F 0.1947(4) 0.1414(12) 0.6735(5) 0.127(5) Uani 0.50 1 d PD A 2
F2A F 0.2619(9) 0.0884(7) 0.6389(4) 0.134(6) Uani 0.50 1 d PD A 2
F3A F 0.2884(4) 0.2182(17) 0.6207(7) 0.236(15) Uani 0.50 1 d PD A 2
F4A F 0.2154(7) 0.2677(7) 0.6556(7) 0.147(8) Uani 0.50 1 d PD A 2
F5 F 0.27607(16) 0.1744(3) 0.68645(14) 0.1002(14) Uani 1 1 d D A .
F6 F 0.2054(2) 0.1899(4) 0.60231(15) 0.165(3) Uani 1 1 d D A .
O1S O 0.5443(2) 0.4510(5) 0.7970(2) 0.156(3) Uani 1 1 d D . .
C3S C 0.6258(3) 0.4443(7) 0.8426(2) 0.123(4) Uani 1 1 d D . .
H3S1 H 0.6047 0.4559 0.8683 0.185 Uiso 1 1 calc R . .
H3S2 H 0.6625 0.4683 0.8459 0.185 Uiso 1 1 calc R . .
H3S3 H 0.6286 0.3830 0.8384 0.185 Uiso 1 1 calc R . .
C4S C 0.5970(3) 0.4845(6) 0.8034(3) 0.134(4) Uani 1 1 d D . .
H4S1 H 0.5944 0.5464 0.8076 0.161 Uiso 1 1 calc R . .
H4S2 H 0.6190 0.4742 0.7775 0.161 Uiso 1 1 calc R . .
C5S C 0.5401(3) 0.3677(6) 0.7865(3) 0.130(4) Uani 1 1 d D . .
H5S1 H 0.5505 0.3334 0.8119 0.156 Uiso 1 1 calc R . .
H5S2 H 0.5665 0.3552 0.7637 0.156 Uiso 1 1 calc R . .
C6S C 0.4832(4) 0.3406(5) 0.7712(3) 0.125(3) Uani 1 1 d D . .
H6S1 H 0.4558 0.3631 0.7907 0.187 Uiso 1 1 calc R . .
H6S2 H 0.4810 0.2787 0.7707 0.187 Uiso 1 1 calc R . .
H6S3 H 0.4763 0.3626 0.7423 0.187 Uiso 1 1 calc R . .
C1S C 0.0335(3) 0.8908(4) 0.6939(3) 0.099(3) Uani 1 1 d . . .
H1S1 H 0.0360 0.9207 0.7218 0.119 Uiso 1 1 calc R . .
H1S2 H 0.0183 0.9310 0.6726 0.119 Uiso 1 1 calc R . .
Cl1A Cl -0.01165(9) 0.80632(12) 0.69893(11) 0.1289(10) Uani 1 1 d . . .
Cl1B Cl 0.09909(9) 0.86231(13) 0.67842(8) 0.1071(7) Uani 1 1 d . . .
C2S C 0.2387(4) 0.4775(7) 0.6474(3) 0.092(3) Uani 0.80 1 d P . .
H2S1 H 0.2254 0.4893 0.6766 0.110 Uiso 0.80 1 calc PR . .
H2S2 H 0.2501 0.4175 0.6464 0.110 Uiso 0.80 1 calc PR . .
Cl2A Cl 0.18617(13) 0.4930(3) 0.61125(10) 0.1548(16) Uani 0.80 1 d P . .
Cl2B Cl 0.29337(15) 0.5393(2) 0.63774(10) 0.1419(14) Uani 0.80 1 d P . .
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'
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'
O O 0.0106 0.0060 '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
P8 Cu1 P1 123.67(5) . . ?
P8 Cu1 S4 109.41(5) . . ?
P1 Cu1 S4 113.21(5) . . ?
P8 Cu1 S1 104.92(5) . . ?
P1 Cu1 S1 99.09(5) . . ?
S4 Cu1 S1 103.58(4) . . ?
P8 Cu1 Cu5 116.94(4) . . ?
P1 Cu1 Cu5 117.86(4) . . ?
S4 Cu1 Cu5 52.52(3) . . ?
S1 Cu1 Cu5 51.09(3) . . ?
P2 Cu2 P3 125.43(5) . . ?
P2 Cu2 S1 111.01(5) . . ?
P3 Cu2 S1 109.82(5) . . ?
P2 Cu2 S3 103.98(5) . . ?
P3 Cu2 S3 100.52(5) . . ?
S1 Cu2 S3 102.84(5) . . ?
P2 Cu2 Cu5 116.94(4) . . ?
P3 Cu2 Cu5 116.47(4) . . ?
S1 Cu2 Cu5 51.85(3) . . ?
S3 Cu2 Cu5 51.04(3) . . ?
P4 Cu3 P5 127.24(5) . . ?
P4 Cu3 S3 109.09(5) . . ?
P5 Cu3 S3 111.84(5) . . ?
P4 Cu3 S2 102.00(5) . . ?
P5 Cu3 S2 99.44(5) . . ?
S3 Cu3 S2 103.39(4) . . ?
P4 Cu3 Cu5 115.04(4) . . ?
P5 Cu3 Cu5 115.91(4) . . ?
S3 Cu3 Cu5 52.65(3) . . ?
S2 Cu3 Cu5 50.74(3) . . ?
P6 Cu4 P7 125.79(5) . . ?
P6 Cu4 S2 109.03(5) . . ?
P7 Cu4 S2 112.88(5) . . ?
P6 Cu4 S4 102.09(5) . . ?
P7 Cu4 S4 100.36(5) . . ?
S2 Cu4 S4 103.00(4) . . ?
P6 Cu4 Cu5 115.17(4) . . ?
P7 Cu4 Cu5 117.25(4) . . ?
S2 Cu4 Cu5 52.45(3) . . ?
S4 Cu4 Cu5 50.55(3) . . ?
S2 Cu5 S4 114.26(5) . . ?
S2 Cu5 S1 102.14(5) . . ?
S4 Cu5 S1 113.14(5) . . ?
S2 Cu5 S3 114.25(5) . . ?
S4 Cu5 S3 102.12(5) . . ?
S1 Cu5 S3 111.36(5) . . ?
S2 Cu5 Cu3 59.86(3) . . ?
S4 Cu5 Cu3 124.96(4) . . ?
S1 Cu5 Cu3 121.68(4) . . ?
S3 Cu5 Cu3 54.39(3) . . ?
S2 Cu5 Cu1 122.88(4) . . ?
S4 Cu5 Cu1 54.02(3) . . ?
S1 Cu5 Cu1 59.15(3) . . ?
S3 Cu5 Cu1 122.86(4) . . ?
Cu3 Cu5 Cu1 177.19(3) . . ?
S2 Cu5 Cu4 53.72(3) . . ?
S4 Cu5 Cu4 60.54(3) . . ?
S1 Cu5 Cu4 123.52(4) . . ?
S3 Cu5 Cu4 125.03(4) . . ?
Cu3 Cu5 Cu4 91.34(3) . . ?
Cu1 Cu5 Cu4 90.15(2) . . ?
S2 Cu5 Cu2 125.26(4) . . ?
S4 Cu5 Cu2 120.41(4) . . ?
S1 Cu5 Cu2 54.19(3) . . ?
S3 Cu5 Cu2 57.23(4) . . ?
Cu3 Cu5 Cu2 89.68(2) . . ?
Cu1 Cu5 Cu2 88.92(2) . . ?
Cu4 Cu5 Cu2 177.63(3) . . ?
C1 S1 Cu5 112.30(17) . . ?
C1 S1 Cu2 120.00(14) . . ?
Cu5 S1 Cu2 73.96(4) . . ?
C1 S1 Cu1 133.38(15) . . ?
Cu5 S1 Cu1 69.76(4) . . ?
Cu2 S1 Cu1 105.58(5) . . ?
C9 S2 Cu5 112.21(16) . . ?
C9 S2 Cu4 116.25(14) . . ?
Cu5 S2 Cu4 73.83(4) . . ?
C9 S2 Cu3 133.95(15) . . ?
Cu5 S2 Cu3 69.41(4) . . ?
Cu4 S2 Cu3 108.39(5) . . ?
C11 S3 Cu5 112.19(15) . . ?
C11 S3 Cu3 120.52(15) . . ?
Cu5 S3 Cu3 72.95(4) . . ?
C11 S3 Cu2 129.82(15) . . ?
Cu5 S3 Cu2 71.73(4) . . ?
Cu3 S3 Cu2 108.62(5) . . ?
C19 S4 Cu5 112.24(16) . . ?
C19 S4 Cu1 114.94(16) . . ?
Cu5 S4 Cu1 73.46(4) . . ?
C19 S4 Cu4 138.17(16) . . ?
Cu5 S4 Cu4 68.91(4) . . ?
Cu1 S4 Cu4 105.52(5) . . ?
C1B P1 C1A 100.9(2) . . ?
C1B P1 C21 105.9(2) . . ?
C1A P1 C21 101.5(2) . . ?
C1B P1 Cu1 117.69(16) . . ?
C1A P1 Cu1 112.93(16) . . ?
C21 P1 Cu1 115.75(15) . . ?
C1C P2 C21 102.8(2) . . ?
C1C P2 C1D 101.4(2) . . ?
C21 P2 C1D 102.7(3) . . ?
C1C P2 Cu2 120.04(18) . . ?
C21 P2 Cu2 117.12(16) . . ?
C1D P2 Cu2 110.32(16) . . ?
C1F P3 C1E 101.5(2) . . ?
C1F P3 C22 101.4(2) . . ?
C1E P3 C22 104.5(2) . . ?
C1F P3 Cu2 111.31(15) . . ?
C1E P3 Cu2 120.51(17) . . ?
C22 P3 Cu2 115.16(14) . . ?
C1G P4 C22 105.2(2) . . ?
C1G P4 C1H 101.7(2) . . ?
C22 P4 C1H 99.0(2) . . ?
C1G P4 Cu3 114.99(17) . . ?
C22 P4 Cu3 117.14(14) . . ?
C1H P4 Cu3 116.45(14) . . ?
C1J P5 C1I 102.7(2) . . ?
C1J P5 C23 106.4(2) . . ?
C1I P5 C23 100.0(2) . . ?
C1J P5 Cu3 114.61(17) . . ?
C1I P5 Cu3 114.96(17) . . ?
C23 P5 Cu3 116.32(16) . . ?
C1K P6 C23 103.6(2) . . ?
C1K P6 C1L 104.4(2) . . ?
C23 P6 C1L 99.9(2) . . ?
C1K P6 Cu4 116.82(19) . . ?
C23 P6 Cu4 117.57(17) . . ?
C1L P6 Cu4 112.47(16) . . ?
C1N P7 C1M 99.0(2) . . ?
C1N P7 C24 105.3(2) . . ?
C1M P7 C24 102.9(2) . . ?
C1N P7 Cu4 118.39(18) . . ?
C1M P7 Cu4 111.44(15) . . ?
C24 P7 Cu4 117.21(15) . . ?
C1O P8 C1P 103.5(2) . . ?
C1O P8 C24 103.6(2) . . ?
C1P P8 C24 102.1(2) . . ?
C1O P8 Cu1 116.74(17) . . ?
C1P P8 Cu1 111.11(15) . . ?
C24 P8 Cu1 117.92(15) . . ?
C2 C1 C10 120.1(4) . . ?
C2 C1 S1 111.0(4) . . ?
C10 C1 S1 128.3(4) . . ?
C1 C2 C3 123.2(5) . . ?
C4 C3 C2 119.3(5) . . ?
C3 C4 C5 120.6(5) . . ?
C4 C5 C6 117.5(5) . . ?
C4 C5 C10 121.3(5) . . ?
C6 C5 C10 121.1(5) . . ?
C7 C6 C5 121.1(5) . . ?
C6 C7 C8 119.0(5) . . ?
C9 C8 C7 122.9(5) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 S2 110.9(4) . . ?
C10 C9 S2 128.7(4) . . ?
C9 C10 C1 129.4(4) . . ?
C9 C10 C5 115.4(4) . . ?
C1 C10 C5 115.2(4) . . ?
C12 C11 C20 119.7(4) . . ?
C12 C11 S3 110.9(4) . . ?
C20 C11 S3 128.8(3) . . ?
C11 C12 C13 122.8(5) . . ?
C14 C13 C12 120.0(6) . . ?
C13 C14 C15 120.1(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C20 121.0(5) . . ?
C14 C15 C20 121.7(5) . . ?
C17 C16 C15 121.2(5) . . ?
C16 C17 C18 118.8(6) . . ?
C19 C18 C17 123.3(5) . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 S4 111.6(4) . . ?
C20 C19 S4 128.6(3) . . ?
C11 C20 C15 115.2(4) . . ?
C11 C20 C19 129.0(4) . . ?
C15 C20 C19 115.8(4) . . ?
P2 C21 P1 116.4(3) . . ?
P4 C22 P3 118.5(2) . . ?
P6 C23 P5 118.9(3) . . ?
P7 C24 P8 116.4(2) . . ?
C6A C1A C2A 118.4(5) . . ?
C6A C1A P1 124.0(4) . . ?
C2A C1A P1 117.6(4) . . ?
C3A C2A C1A 121.2(6) . . ?
C2A C3A C4A 119.5(6) . . ?
C5A C4A C3A 120.3(6) . . ?
C4A C5A C6A 120.0(6) . . ?
C1A C6A C5A 120.6(6) . . ?
C2B C1B C6B 119.3(5) . . ?
C2B C1B P1 118.7(4) . . ?
C6B C1B P1 122.0(4) . . ?
C3B C2B C1B 119.6(5) . . ?
C4B C3B C2B 120.5(6) . . ?
C3B C4B C5B 120.7(5) . . ?
C4B C5B C6B 119.6(5) . . ?
C5B C6B C1B 120.3(5) . . ?
C6C C1C C2C 118.3(5) . . ?
C6C C1C P2 119.4(4) . . ?
C2C C1C P2 122.3(4) . . ?
C3C C2C C1C 120.8(6) . . ?
C4C C3C C2C 119.9(6) . . ?
C3C C4C C5C 120.5(6) . . ?
C4C C5C C6C 119.9(6) . . ?
C1C C6C C5C 120.5(5) . . ?
C6D C1D C2D 118.2(6) . . ?
C6D C1D P2 124.8(5) . . ?
C2D C1D P2 116.9(5) . . ?
C3D C2D C1D 120.6(9) . . ?
C4D C3D C2D 120.4(9) . . ?
C3D C4D C5D 120.2(8) . . ?
C4D C5D C6D 119.4(9) . . ?
C1D C6D C5D 121.2(8) . . ?
C6E C1E C2E 118.7(5) . . ?
C6E C1E P3 119.7(4) . . ?
C2E C1E P3 121.5(4) . . ?
C1E C2E C3E 121.4(6) . . ?
C4E C3E C2E 118.8(6) . . ?
C3E C4E C5E 120.5(5) . . ?
C4E C5E C6E 120.4(6) . . ?
C1E C6E C5E 120.2(6) . . ?
C6F C1F C2F 117.7(5) . . ?
C6F C1F P3 124.5(4) . . ?
C2F C1F P3 117.7(4) . . ?
C3F C2F C1F 121.8(6) . . ?
C2F C3F C4F 120.5(6) . . ?
C3F C4F C5F 119.0(6) . . ?
C4F C5F C6F 120.5(6) . . ?
C1F C6F C5F 120.4(6) . . ?
C2G C1G C6G 119.2(5) . . ?
C2G C1G P4 118.5(4) . . ?
C6G C1G P4 122.2(4) . . ?
C1G C2G C3G 120.3(6) . . ?
C4G C3G C2G 119.4(7) . . ?
C5G C4G C3G 120.5(6) . . ?
C4G C5G C6G 119.9(6) . . ?
C5G C6G C1G 120.7(6) . . ?
C6H C1H C2H 117.6(4) . . ?
C6H C1H P4 121.2(3) . . ?
C2H C1H P4 121.1(4) . . ?
C3H C2H C1H 120.9(5) . . ?
C4H C3H C2H 120.4(5) . . ?
C3H C4H C5H 119.5(5) . . ?
C6H C5H C4H 120.1(5) . . ?
C5H C6H C1H 121.5(5) . . ?
C6I C1I C2I 115.8(5) . . ?
C6I C1I P5 121.7(5) . . ?
C2I C1I P5 122.5(4) . . ?
C1I C2I C3I 122.4(6) . . ?
C4I C3I C2I 120.4(6) . . ?
C5I C4I C3I 118.2(7) . . ?
C4I C5I C6I 121.6(7) . . ?
C1I C6I C5I 121.5(7) . . ?
C6J C1J C2J 119.2(5) . . ?
C6J C1J P5 117.8(4) . . ?
C2J C1J P5 122.9(4) . . ?
C3J C2J C1J 120.3(5) . . ?
C4J C3J C2J 120.2(5) . . ?
C5J C4J C3J 120.6(5) . . ?
C4J C5J C6J 119.3(5) . . ?
C1J C6J C5J 120.4(5) . . ?
C2K C1K C6K 119.2(5) . . ?
C2K C1K P6 118.7(4) . . ?
C6K C1K P6 122.1(4) . . ?
C1K C2K C3K 120.1(6) . . ?
C4K C3K C2K 119.8(7) . . ?
C3K C4K C5K 121.0(6) . . ?
C4K C5K C6K 120.2(7) . . ?
C1K C6K C5K 119.7(6) . . ?
C6L C1L C2L 118.7(5) . . ?
C6L C1L P6 120.8(4) . . ?
C2L C1L P6 120.2(4) . . ?
C3L C2L C1L 119.8(6) . . ?
C4L C3L C2L 121.0(6) . . ?
C3L C4L C5L 120.0(6) . . ?
C6L C5L C4L 119.2(6) . . ?
C1L C6L C5L 121.3(6) . . ?
C2M C1M C6M 119.2(5) . . ?
C2M C1M P7 117.6(4) . . ?
C6M C1M P7 123.2(4) . . ?
C1M C2M C3M 120.8(6) . . ?
C4M C3M C2M 119.2(6) . . ?
C3M C4M C5M 121.2(6) . . ?
C4M C5M C6M 119.7(6) . . ?
C1M C6M C5M 119.9(6) . . ?
C2N C1N C6N 118.8(5) . . ?
C2N C1N P7 119.0(4) . . ?
C6N C1N P7 122.1(4) . . ?
C1N C2N C3N 120.4(5) . . ?
C4N C3N C2N 119.7(6) . . ?
C3N C4N C5N 120.1(5) . . ?
C4N C5N C6N 119.8(6) . . ?
C5N C6N C1N 120.9(6) . . ?
C2O C1O C6O 119.0(5) . . ?
C2O C1O P8 119.1(4) . . ?
C6O C1O P8 122.0(4) . . ?
C1O C2O C3O 121.2(5) . . ?
C4O C3O C2O 119.7(6) . . ?
C3O C4O C5O 120.4(6) . . ?
C6O C5O C4O 119.5(6) . . ?
C5O C6O C1O 120.1(6) . . ?
C2P C1P C6P 118.8(5) . . ?
C2P C1P P8 120.7(4) . . ?
C6P C1P P8 120.1(4) . . ?
C3P C2P C1P 120.2(5) . . ?
C4P C3P C2P 120.8(6) . . ?
C5P C4P C3P 119.0(6) . . ?
C6P C5P C4P 120.6(5) . . ?
C5P C6P C1P 120.6(5) . . ?
F3A P9 F3 134.3(10) . . ?
F3A P9 F4A 95.3(10) . . ?
F3 P9 F4A 129.4(8) . . ?
F3A P9 F2 133.6(10) . . ?
F3 P9 F2 91.9(6) . . ?
F4A P9 F2 38.5(7) . . ?
F3A P9 F6 89.6(8) . . ?
F3 P9 F6 86.1(5) . . ?
F4A P9 F6 84.6(8) . . ?
F2 P9 F6 89.3(4) . . ?
F3A P9 F4 44.3(9) . . ?
F3 P9 F4 90.1(6) . . ?
F4A P9 F4 138.8(8) . . ?
F2 P9 F4 176.0(6) . . ?
F6 P9 F4 87.3(5) . . ?
F3A P9 F1 43.5(9) . . ?
F3 P9 F1 177.8(7) . . ?
F4A P9 F1 52.7(6) . . ?
F2 P9 F1 90.3(6) . . ?
F6 P9 F1 93.6(5) . . ?
F4 P9 F1 87.7(6) . . ?
F3A P9 F2A 92.9(9) . . ?
F3 P9 F2A 43.8(6) . . ?
F4A P9 F2A 170.6(8) . . ?
F2 P9 F2A 132.9(8) . . ?
F6 P9 F2A 100.2(6) . . ?
F4 P9 F2A 50.1(6) . . ?
F1 P9 F2A 134.2(8) . . ?
F3A P9 F5 90.5(8) . . ?
F3 P9 F5 94.3(5) . . ?
F4A P9 F5 94.7(8) . . ?
F2 P9 F5 90.1(4) . . ?
F6 P9 F5 179.3(3) . . ?
F4 P9 F5 93.3(5) . . ?
F1 P9 F5 85.9(4) . . ?
F2A P9 F5 80.6(6) . . ?
F3A P9 F1A 172.9(8) . . ?
F3 P9 F1A 46.4(6) . . ?
F4A P9 F1A 85.9(8) . . ?
F2 P9 F1A 47.4(6) . . ?
F6 P9 F1A 97.5(5) . . ?
F4 P9 F1A 135.2(7) . . ?
F1 P9 F1A 135.8(7) . . ?
F2A P9 F1A 85.5(7) . . ?
F5 P9 F1A 82.4(5) . . ?
C5S O1S C4S 117.7(8) . . ?
O1S C4S C3S 111.4(5) . . ?
O1S C5S C6S 114.3(5) . . ?
Cl1A C1S Cl1B 114.5(4) . . ?
Cl2B C2S Cl2A 112.9(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
Cu1 P8 2.2483(13) . ?
Cu1 P1 2.2551(13) . ?
Cu1 S4 2.3233(13) . ?
Cu1 S1 2.5182(13) . ?
Cu1 Cu5 2.7520(8) . ?
Cu2 P2 2.2432(13) . ?
Cu2 P3 2.2482(13) . ?
Cu2 S1 2.3539(13) . ?
Cu2 S3 2.4702(14) . ?
Cu2 Cu5 2.7897(8) . ?
Cu3 P4 2.2584(14) . ?
Cu3 P5 2.2595(15) . ?
Cu3 S3 2.3362(13) . ?
Cu3 S2 2.5377(13) . ?
Cu3 Cu5 2.7472(8) . ?
Cu4 P6 2.2444(14) . ?
Cu4 P7 2.2485(13) . ?
Cu4 S2 2.3103(13) . ?
Cu4 S4 2.5685(13) . ?
Cu4 Cu5 2.7525(8) . ?
Cu5 S2 2.2721(13) . ?
Cu5 S4 2.2781(13) . ?
Cu5 S1 2.2826(14) . ?
Cu5 S3 2.2844(13) . ?
S1 C1 1.795(5) . ?
S2 C9 1.789(5) . ?
S3 C11 1.786(5) . ?
S4 C19 1.780(5) . ?
P1 C1B 1.820(5) . ?
P1 C1A 1.843(5) . ?
P1 C21 1.845(5) . ?
P2 C1C 1.821(5) . ?
P2 C21 1.832(5) . ?
P2 C1D 1.838(6) . ?
P3 C1F 1.818(5) . ?
P3 C1E 1.829(5) . ?
P3 C22 1.840(4) . ?
P4 C1G 1.826(5) . ?
P4 C22 1.838(5) . ?
P4 C1H 1.844(4) . ?
P5 C1J 1.816(5) . ?
P5 C1I 1.835(5) . ?
P5 C23 1.850(5) . ?
P6 C1K 1.832(5) . ?
P6 C23 1.838(5) . ?
P6 C1L 1.841(5) . ?
P7 C1N 1.830(5) . ?
P7 C1M 1.837(5) . ?
P7 C24 1.841(5) . ?
P8 C1O 1.821(4) . ?
P8 C1P 1.832(5) . ?
P8 C24 1.842(4) . ?
C1 C2 1.364(7) . ?
C1 C10 1.442(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.356(8) . ?
C4 C5 1.406(8) . ?
C5 C6 1.414(8) . ?
C5 C10 1.452(7) . ?
C6 C7 1.347(8) . ?
C7 C8 1.400(7) . ?
C8 C9 1.379(6) . ?
C9 C10 1.438(6) . ?
C11 C12 1.380(7) . ?
C11 C20 1.444(6) . ?
C12 C13 1.389(8) . ?
C13 C14 1.345(8) . ?
C14 C15 1.416(8) . ?
C15 C16 1.415(8) . ?
C15 C20 1.445(7) . ?
C16 C17 1.342(8) . ?
C17 C18 1.410(8) . ?
C18 C19 1.367(6) . ?
C19 C20 1.448(6) . ?
C1A C6A 1.378(7) . ?
C1A C2A 1.382(7) . ?
C2A C3A 1.372(7) . ?
C3A C4A 1.378(9) . ?
C4A C5A 1.361(9) . ?
C5A C6A 1.382(8) . ?
C1B C2B 1.386(7) . ?
C1B C6B 1.398(6) . ?
C2B C3B 1.379(7) . ?
C3B C4B 1.370(8) . ?
C4B C5B 1.374(8) . ?
C5B C6B 1.375(7) . ?
C1C C6C 1.380(7) . ?
C1C C2C 1.395(7) . ?
C2C C3C 1.384(7) . ?
C3C C4C 1.362(8) . ?
C4C C5C 1.374(8) . ?
C5C C6C 1.392(8) . ?
C1D C6D 1.362(9) . ?
C1D C2D 1.394(9) . ?
C2D C3D 1.377(10) . ?
C3D C4D 1.360(13) . ?
C4D C5D 1.368(13) . ?
C5D C6D 1.396(9) . ?
C1E C6E 1.375(7) . ?
C1E C2E 1.385(7) . ?
C2E C3E 1.386(7) . ?
C3E C4E 1.369(9) . ?
C4E C5E 1.374(9) . ?
C5E C6E 1.381(7) . ?
C1F C6F 1.378(7) . ?
C1F C2F 1.390(7) . ?
C2F C3F 1.363(8) . ?
C3F C4F 1.369(9) . ?
C4F C5F 1.377(9) . ?
C5F C6F 1.394(8) . ?
C1G C2G 1.369(7) . ?
C1G C6G 1.383(7) . ?
C2G C3G 1.398(8) . ?
C3G C4G 1.377(9) . ?
C4G C5G 1.364(9) . ?
C5G C6G 1.378(7) . ?
C1H C6H 1.379(7) . ?
C1H C2H 1.386(6) . ?
C2H C3H 1.382(7) . ?
C3H C4H 1.363(8) . ?
C4H C5H 1.376(7) . ?
C5H C6H 1.373(7) . ?
C1I C6I 1.360(8) . ?
C1I C2I 1.363(8) . ?
C2I C3I 1.383(8) . ?
C3I C4I 1.349(9) . ?
C4I C5I 1.331(10) . ?
C5I C6I 1.387(10) . ?
C1J C6J 1.367(7) . ?
C1J C2J 1.385(7) . ?
C2J C3J 1.376(7) . ?
C3J C4J 1.367(8) . ?
C4J C5J 1.365(8) . ?
C5J C6J 1.400(7) . ?
C1K C2K 1.370(7) . ?
C1K C6K 1.384(7) . ?
C2K C3K 1.394(8) . ?
C3K C4K 1.351(9) . ?
C4K C5K 1.352(9) . ?
C5K C6K 1.388(8) . ?
C1L C6L 1.370(7) . ?
C1L C2L 1.396(7) . ?
C2L C3L 1.382(7) . ?
C3L C4L 1.350(8) . ?
C4L C5L 1.391(8) . ?
C5L C6L 1.380(7) . ?
C1M C2M 1.382(7) . ?
C1M C6M 1.387(7) . ?
C2M C3M 1.389(8) . ?
C3M C4M 1.363(9) . ?
C4M C5M 1.371(9) . ?
C5M C6M 1.390(7) . ?
C1N C2N 1.370(7) . ?
C1N C6N 1.381(7) . ?
C2N C3N 1.390(7) . ?
C3N C4N 1.369(8) . ?
C4N C5N 1.371(8) . ?
C5N C6N 1.372(7) . ?
C1O C2O 1.366(7) . ?
C1O C6O 1.399(7) . ?
C2O C3O 1.379(7) . ?
C3O C4O 1.366(9) . ?
C4O C5O 1.389(9) . ?
C5O C6O 1.378(7) . ?
C1P C2P 1.383(7) . ?
C1P C6P 1.391(7) . ?
C2P C3P 1.381(7) . ?
C3P C4P 1.380(8) . ?
C4P C5P 1.378(8) . ?
C5P C6P 1.372(7) . ?
P9 F3A 1.486(8) . ?
P9 F3 1.521(7) . ?
P9 F4A 1.524(9) . ?
P9 F2 1.526(7) . ?
P9 F6 1.537(4) . ?
P9 F4 1.550(7) . ?
P9 F1 1.559(7) . ?
P9 F2A 1.558(8) . ?
P9 F5 1.566(4) . ?
P9 F1A 1.579(8) . ?
O1S C5S 1.347(5) . ?
O1S C4S 1.392(5) . ?
C3S C4S 1.525(5) . ?
C5S C6S 1.513(5) . ?
C1S Cl1A 1.725(7) . ?
C1S Cl1B 1.725(8) . ?
C2S Cl2B 1.670(9) . ?
C2S Cl2A 1.699(9) . ?
