#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:52:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179397 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329445.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_4329445
loop_
_publ_author_name
'Skylar J. Ferrara'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
 Synthesis and Structures of Cuprous Triptycylthiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6567
_journal_page_last               6576
_journal_paper_doi               10.1021/ic300124n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C152 H150 Br Cu6 F6 N2 P S6'
_chemical_formula_weight         2803.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.957(7)
_cell_length_b                   28.740(5)
_cell_length_c                   11.982(2)
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.235
_cell_measurement_theta_min      2.215
_cell_volume                     13409(4)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.1358
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41554
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1098P)²+98.8386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                5348
_reflns_number_total             9670
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300124n_si_003_11.cif
_cod_data_source_block           jpd400_0m
_cod_original_cell_volume        13410(4)
_cod_database_code               4329445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Br1 Br 0.2500 0.2500 0.5000 0.0374(4) Uani 1 2 d S
Cu1 Cu 0.17054(3) 0.25139(4) 0.50014(11) 0.0348(4) Uani 1 1 d .
Cu2 Cu 0.21201(3) 0.33448(4) 0.56642(11) 0.0358(4) Uani 1 1 d .
Cu3 Cu 0.29130(3) 0.33358(5) 0.56195(11) 0.0389(4) Uani 1 1 d .
S1 S 0.16456(7) 0.20220(9) 0.3646(2) 0.0325(7) Uani 1 1 d .
S2 S 0.16895(7) 0.29897(9) 0.6384(2) 0.0313(6) Uani 1 1 d .
S3 S 0.25130(7) 0.38345(8) 0.5159(2) 0.0280(6) Uani 1 1 d .
C1 C 0.1250(3) 0.1692(4) 0.3803(9) 0.035(3) Uani 1 1 d .
C2 C 0.1208(3) 0.1317(3) 0.2886(9) 0.036(3) Uani 1 1 d .
C3 C 0.1451(3) 0.1193(4) 0.2134(9) 0.038(3) Uani 1 1 d .
H3 H 0.1666 0.1350 0.2126 0.045 Uiso 1 1 calc R
C4 C 0.1377(3) 0.0828(4) 0.1368(11) 0.057(4) Uani 1 1 d .
H4 H 0.1541 0.0739 0.0836 0.068 Uiso 1 1 calc R
C5 C 0.1061(4) 0.0600(5) 0.1402(13) 0.074(5) Uani 1 1 d .
H5 H 0.1012 0.0354 0.0893 0.089 Uiso 1 1 calc R
C6 C 0.0824(4) 0.0723(5) 0.2151(13) 0.079(5) Uani 1 1 d .
H6 H 0.0609 0.0566 0.2151 0.094 Uiso 1 1 calc R
C7 C 0.0890(3) 0.1081(4) 0.2927(10) 0.049(3) Uani 1 1 d .
C8 C 0.0667(3) 0.1245(4) 0.3835(12) 0.057(4) Uani 1 1 d .
H8 H 0.0445 0.1073 0.3848 0.069 Uiso 1 1 calc R
C9 C 0.0868(3) 0.1198(3) 0.4897(11) 0.044(3) Uani 1 1 d .
C10 C 0.0774(4) 0.0954(5) 0.5832(14) 0.071(5) Uani 1 1 d .
H10 H 0.0563 0.0788 0.5817 0.085 Uiso 1 1 calc R
C11 C 0.0977(5) 0.0948(5) 0.6773(15) 0.085(6) Uani 1 1 d .
H11 H 0.0905 0.0782 0.7412 0.102 Uiso 1 1 calc R
C12 C 0.1291(4) 0.1184(4) 0.6805(11) 0.063(4) Uani 1 1 d .
H12 H 0.1432 0.1180 0.7466 0.076 Uiso 1 1 calc R
C13 C 0.1399(3) 0.1429(3) 0.5852(10) 0.048(3) Uani 1 1 d .
H13 H 0.1614 0.1584 0.5864 0.058 Uiso 1 1 calc R
C14 C 0.1189(3) 0.1441(3) 0.4907(9) 0.036(3) Uani 1 1 d .
C15 C 0.0927(3) 0.2019(4) 0.3660(8) 0.035(3) Uani 1 1 d .
C16 C 0.0925(3) 0.2499(3) 0.3606(7) 0.030(2) Uani 1 1 d .
H16 H 0.1134 0.2669 0.3601 0.036 Uiso 1 1 calc R
C17 C 0.0604(3) 0.2732(4) 0.3560(9) 0.040(3) Uani 1 1 d .
H17 H 0.0598 0.3062 0.3528 0.049 Uiso 1 1 calc R
C18 C 0.0300(3) 0.2481(5) 0.3563(10) 0.054(3) Uani 1 1 d .
H18 H 0.0086 0.2640 0.3532 0.065 Uiso 1 1 calc R
C19 C 0.0306(3) 0.1999(4) 0.3610(10) 0.049(3) Uani 1 1 d .
H19 H 0.0097 0.1828 0.3587 0.059 Uiso 1 1 calc R
C20 C 0.0615(3) 0.1773(4) 0.3688(10) 0.043(3) Uani 1 1 d .
C21 C 0.1295(2) 0.3344(3) 0.6326(7) 0.025(2) Uani 1 1 d .
C22 C 0.1295(3) 0.3696(4) 0.7298(9) 0.038(3) Uani 1 1 d .
C23 C 0.1564(3) 0.3785(4) 0.8043(9) 0.048(3) Uani 1 1 d .
H23 H 0.1774 0.3620 0.7997 0.058 Uiso 1 1 calc R
C24 C 0.1520(4) 0.4129(5) 0.8882(10) 0.067(4) Uani 1 1 d .
H24 H 0.1700 0.4193 0.9411 0.080 Uiso 1 1 calc R
C25 C 0.1214(5) 0.4368(5) 0.8920(11) 0.069(4) Uani 1 1 d .
H25 H 0.1185 0.4595 0.9486 0.083 Uiso 1 1 calc R
C26 C 0.0950(4) 0.4287(4) 0.8165(11) 0.059(4) Uani 1 1 d .
H26 H 0.0743 0.4461 0.8202 0.071 Uiso 1 1 calc R
C27 C 0.0987(3) 0.3943(4) 0.7322(9) 0.047(3) Uani 1 1 d .
C28 C 0.0726(3) 0.3820(4) 0.6440(9) 0.040(3) Uani 1 1 d .
H28 H 0.0510 0.4005 0.6485 0.049 Uiso 1 1 calc R
C29 C 0.0908(3) 0.3883(3) 0.5333(8) 0.033(3) Uani 1 1 d .
C30 C 0.0785(3) 0.4151(4) 0.4436(10) 0.043(3) Uani 1 1 d .
H30 H 0.0577 0.4319 0.4482 0.052 Uiso 1 1 calc R
C31 C 0.0977(3) 0.4166(4) 0.3459(10) 0.044(3) Uani 1 1 d .
H31 H 0.0904 0.4354 0.2845 0.053 Uiso 1 1 calc R
C32 C 0.1275(3) 0.3902(4) 0.3405(9) 0.040(3) Uani 1 1 d .
H32 H 0.1400 0.3905 0.2736 0.048 Uiso 1 1 calc R
C33 C 0.1395(3) 0.3637(3) 0.4292(8) 0.032(3) Uani 1 1 d .
H33 H 0.1601 0.3463 0.4232 0.038 Uiso 1 1 calc R
C34 C 0.1215(3) 0.3623(3) 0.5270(8) 0.026(2) Uani 1 1 d .
C35 C 0.0967(3) 0.3037(3) 0.6473(8) 0.031(3) Uani 1 1 d .
C36 C 0.0950(3) 0.2559(3) 0.6464(8) 0.032(3) Uani 1 1 d .
H36 H 0.1155 0.2380 0.6442 0.038 Uiso 1 1 calc R
C37 C 0.0628(3) 0.2334(4) 0.6488(9) 0.043(3) Uani 1 1 d .
H37 H 0.0615 0.2005 0.6460 0.051 Uiso 1 1 calc R
C38 C 0.0331(3) 0.2599(4) 0.6552(10) 0.049(3) Uani 1 1 d .
H38 H 0.0114 0.2450 0.6578 0.059 Uiso 1 1 calc R
C39 C 0.0351(3) 0.3071(4) 0.6578(9) 0.039(3) Uani 1 1 d .
H39 H 0.0148 0.3251 0.6641 0.047 Uiso 1 1 calc R
C40 C 0.0667(3) 0.3292(4) 0.6512(8) 0.036(3) Uani 1 1 d .
C41 C 0.2532(2) 0.4265(3) 0.6298(8) 0.023(2) Uani 1 1 d .
C42 C 0.2844(3) 0.4588(3) 0.6194(8) 0.028(2) Uani 1 1 d .
C43 C 0.3110(3) 0.4551(3) 0.5449(8) 0.034(3) Uani 1 1 d .
H43 H 0.3103 0.4312 0.4901 0.041 Uiso 1 1 calc R
C44 C 0.3385(3) 0.4862(4) 0.5500(9) 0.043(3) Uani 1 1 d .
H44 H 0.3563 0.4837 0.4980 0.051 Uiso 1 1 calc R
C45 C 0.3399(3) 0.5206(4) 0.6299(9) 0.047(3) Uani 1 1 d .
H45 H 0.3589 0.5413 0.6341 0.057 Uiso 1 1 calc R
C46 C 0.3133(3) 0.5249(4) 0.7048(9) 0.042(3) Uani 1 1 d .
H46 H 0.3139 0.5489 0.7594 0.051 Uiso 1 1 calc R
C47 C 0.2861(3) 0.4942(3) 0.6991(8) 0.034(3) Uani 1 1 d .
C48 C 0.2560(3) 0.4921(3) 0.7798(8) 0.035(3) Uani 1 1 d .
H48 H 0.2572 0.5174 0.8370 0.042 Uiso 1 1 calc R
C49 C 0.2230(3) 0.4926(3) 0.7117(8) 0.035(3) Uani 1 1 d .
C50 C 0.1947(3) 0.5206(4) 0.7297(9) 0.041(3) Uani 1 1 d .
H50 H 0.1957 0.5441 0.7855 0.049 Uiso 1 1 calc R
C51 C 0.1653(3) 0.5141(4) 0.6662(10) 0.049(3) Uani 1 1 d .
H51 H 0.1458 0.5331 0.6790 0.058 Uiso 1 1 calc R
C52 C 0.1634(3) 0.4802(3) 0.5832(9) 0.038(3) Uani 1 1 d .
H52 H 0.1428 0.4763 0.5394 0.045 Uiso 1 1 calc R
C53 C 0.1917(3) 0.4521(3) 0.5647(8) 0.030(2) Uani 1 1 d .
H53 H 0.1907 0.4292 0.5075 0.036 Uiso 1 1 calc R
C54 C 0.2213(3) 0.4576(3) 0.6301(8) 0.026(2) Uani 1 1 d .
C55 C 0.2565(2) 0.4084(3) 0.7509(8) 0.029(2) Uani 1 1 d .
C56 C 0.2576(3) 0.3620(3) 0.7871(9) 0.034(3) Uani 1 1 d .
H56 H 0.2556 0.3372 0.7349 0.041 Uiso 1 1 calc R
C57 C 0.2619(3) 0.3528(4) 0.9015(9) 0.044(3) Uani 1 1 d .
H57 H 0.2622 0.3215 0.9267 0.052 Uiso 1 1 calc R
C58 C 0.2655(3) 0.3877(4) 0.9773(10) 0.051(3) Uani 1 1 d .
H58 H 0.2694 0.3807 1.0542 0.062 Uiso 1 1 calc R
C59 C 0.2635(3) 0.4336(4) 0.9417(9) 0.046(3) Uani 1 1 d .
H59 H 0.2652 0.4580 0.9951 0.055 Uiso 1 1 calc R
C60 C 0.2591(3) 0.4443(4) 0.8309(8) 0.032(3) Uani 1 1 d .
N1 N 0.1181(2) 0.2523(3) 0.0018(7) 0.042(2) Uani 1 1 d .
C61 C 0.0959(3) 0.2097(4) 0.0331(11) 0.055(4) Uani 1 1 d .
H61A H 0.1114 0.1831 0.0494 0.066 Uiso 1 1 calc R
H61B H 0.0838 0.2170 0.1024 0.066 Uiso 1 1 calc R
C62 C 0.0696(3) 0.1949(4) -0.0552(11) 0.059(4) Uani 1 1 d .
H62A H 0.0527 0.2202 -0.0671 0.071 Uiso 1 1 calc R
H62B H 0.0812 0.1896 -0.1265 0.071 Uiso 1 1 calc R
C63 C 0.0510(4) 0.1510(5) -0.0232(16) 0.090(6) Uani 1 1 d .
H63A H 0.0412 0.1553 0.0515 0.108 Uiso 1 1 calc R
H63B H 0.0677 0.1251 -0.0179 0.108 Uiso 1 1 calc R
C64 C 0.0222(4) 0.1378(5) -0.1058(17) 0.103(6) Uani 1 1 d .
H64A H 0.0051 0.1628 -0.1095 0.155 Uiso 1 1 calc R
H64B H 0.0113 0.1090 -0.0812 0.155 Uiso 1 1 calc R
H64C H 0.0316 0.1331 -0.1798 0.155 Uiso 1 1 calc R
C65 C 0.1402(3) 0.2413(4) -0.0956(9) 0.043(3) Uani 1 1 d .
H65A H 0.1538 0.2693 -0.1129 0.052 Uiso 1 1 calc R
H65B H 0.1249 0.2349 -0.1613 0.052 Uiso 1 1 calc R
C66 C 0.1649(3) 0.2002(4) -0.0804(10) 0.051(3) Uani 1 1 d .
H66A H 0.1519 0.1707 -0.0809 0.061 Uiso 1 1 calc R
H66B H 0.1775 0.2029 -0.0077 0.061 Uiso 1 1 calc R
C67 C 0.1908(3) 0.2000(4) -0.1763(9) 0.049(3) Uani 1 1 d .
H67A H 0.2015 0.1688 -0.1802 0.058 Uiso 1 1 calc R
H67B H 0.1781 0.2056 -0.2479 0.058 Uiso 1 1 calc R
C68 C 0.2188(3) 0.2363(4) -0.1622(10) 0.051(3) Uani 1 1 d .
H68A H 0.2084 0.2673 -0.1575 0.076 Uiso 1 1 calc R
H68B H 0.2338 0.2352 -0.2263 0.076 Uiso 1 1 calc R
H68C H 0.2324 0.2300 -0.0936 0.076 Uiso 1 1 calc R
C69 C 0.1396(3) 0.2627(4) 0.1063(9) 0.048(3) Uani 1 1 d .
H69A H 0.1518 0.2339 0.1295 0.057 Uiso 1 1 calc R
H69B H 0.1239 0.2711 0.1667 0.057 Uiso 1 1 calc R
C70 C 0.1662(3) 0.3019(4) 0.0954(9) 0.049(3) Uani 1 1 d .
H70A H 0.1814 0.2952 0.0326 0.058 Uiso 1 1 calc R
H70B H 0.1544 0.3318 0.0804 0.058 Uiso 1 1 calc R
C71 C 0.1873(3) 0.3049(4) 0.2039(9) 0.043(3) Uani 1 1 d .
H71A H 0.2010 0.2760 0.2132 0.052 Uiso 1 1 calc R
H71B H 0.1715 0.3068 0.2670 0.052 Uiso 1 1 calc R
C72 C 0.2117(3) 0.3471(4) 0.2084(11) 0.058(4) Uani 1 1 d .
H72A H 0.2301 0.3425 0.1554 0.087 Uiso 1 1 calc R
H72B H 0.2218 0.3502 0.2840 0.087 Uiso 1 1 calc R
H72C H 0.1989 0.3753 0.1886 0.087 Uiso 1 1 calc R
C73 C 0.0963(3) 0.2937(4) -0.0312(10) 0.043(3) Uani 1 1 d .
H73A H 0.0839 0.2861 -0.1022 0.051 Uiso 1 1 calc R
H73B H 0.1119 0.3200 -0.0464 0.051 Uiso 1 1 calc R
C74 C 0.0700(3) 0.3102(4) 0.0520(11) 0.058(4) Uani 1 1 d .
H74A H 0.0538 0.2845 0.0668 0.069 Uiso 1 1 calc R
H74B H 0.0820 0.3183 0.1234 0.069 Uiso 1 1 calc R
C75 C 0.0502(3) 0.3512(5) 0.0112(13) 0.070(4) Uani 1 1 d .
H75A H 0.0394 0.3436 -0.0623 0.084 Uiso 1 1 calc R
H75B H 0.0663 0.3773 0.0002 0.084 Uiso 1 1 calc R
C76 C 0.0225(3) 0.3668(5) 0.0895(13) 0.080(5) Uani 1 1 d .
H76A H 0.0048 0.3427 0.0934 0.120 Uiso 1 1 calc R
H76B H 0.0121 0.3958 0.0616 0.120 Uiso 1 1 calc R
H76C H 0.0327 0.3721 0.1642 0.120 Uiso 1 1 calc R
P1 P 1.0000 0.0000 0.5000 0.056(3) Uani 0.50 2 d SP
F1 F 1.0118(9) 0.0166(8) 0.607(2) 0.197(14) Uani 0.50 1 d P
F2 F 0.9609(5) 0.0122(5) 0.561(2) 0.157(11) Uani 0.50 1 d P
F3 F 0.9988(5) 0.0498(6) 0.443(2) 0.127(8) Uani 0.50 1 d P
P2 P 0.0000 0.4858(3) 0.7500 0.052(3) Uani 0.50 2 d SP
F4 F 0.0133(5) 0.4470(7) 0.8217(19) 0.129(8) Uani 0.50 1 d P
F5 F 0.0295(5) 0.4889(5) 0.665(2) 0.135(10) Uani 0.50 1 d P
F6 F -0.0135(5) 0.5221(7) 0.679(2) 0.135(8) Uani 0.50 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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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
S2 Cu1 S1 171.98(12) . .
S2 Cu1 Cu3 138.00(9) . 7_556
S1 Cu1 Cu3 46.85(8) . 7_556
S2 Cu1 Cu2 46.57(8) . .
S1 Cu1 Cu2 140.43(9) . .
Cu3 Cu1 Cu2 117.09(6) 7_556 .
S2 Cu2 S3 167.06(12) . .
S2 Cu2 Cu1 46.17(8) . .
S3 Cu2 Cu1 145.51(9) . .
S1 Cu3 S3 165.65(12) 7_556 .
S1 Cu3 Cu1 46.66(8) 7_556 7_556
S3 Cu3 Cu1 147.07(9) . 7_556
C1 S1 Cu1 109.6(3) . .
C1 S1 Cu3 112.0(4) . 7_556
Cu1 S1 Cu3 86.49(11) . 7_556
C21 S2 Cu1 111.4(3) . .
C21 S2 Cu2 112.3(3) . .
Cu1 S2 Cu2 87.26(11) . .
C41 S3 Cu3 104.0(3) . .
C41 S3 Cu2 104.0(3) . .
Cu3 S3 Cu2 90.46(10) . .
C14 C1 C2 105.6(9) . .
C14 C1 C15 103.4(8) . .
C2 C1 C15 105.8(8) . .
C14 C1 S1 119.2(8) . .
C2 C1 S1 111.1(7) . .
C15 C1 S1 110.7(7) . .
C3 C2 C7 121.3(10) . .
C3 C2 C1 126.1(10) . .
C7 C2 C1 112.5(9) . .
C2 C3 C4 119.1(11) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 119.4(11) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 121.1(12) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 120.9(13) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C2 118.1(11) . .
C6 C7 C8 128.0(12) . .
C2 C7 C8 113.8(10) . .
C9 C8 C7 107.2(11) . .
C9 C8 C20 104.8(10) . .
C7 C8 C20 107.8(10) . .
C9 C8 H8 112.2 . .
C7 C8 H8 112.2 . .
C20 C8 H8 112.2 . .
C10 C9 C14 119.6(13) . .
C10 C9 C8 126.8(13) . .
C14 C9 C8 113.6(10) . .
C11 C10 C9 121.3(15) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 120.2(14) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 119.9(14) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 119.6(13) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C9 119.4(10) . .
C13 C14 C1 128.1(10) . .
C9 C14 C1 112.4(10) . .
C16 C15 C20 120.0(10) . .
C16 C15 C1 127.1(10) . .
C20 C15 C1 112.7(9) . .
C15 C16 C17 118.4(10) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C18 C17 C16 120.4(10) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 120.5(11) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C18 119.3(12) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C15 121.2(10) . .
C19 C20 C8 126.1(11) . .
C15 C20 C8 112.7(10) . .
C34 C21 C22 106.1(8) . .
C34 C21 C35 104.1(8) . .
C22 C21 C35 105.5(8) . .
C34 C21 S2 118.2(7) . .
C22 C21 S2 110.6(7) . .
C35 C21 S2 111.4(7) . .
C23 C22 C27 121.9(11) . .
C23 C22 C21 126.4(10) . .
C27 C22 C21 111.6(10) . .
C22 C23 C24 118.8(13) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 119.4(14) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C26 C25 C24 121.8(12) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C27 119.7(13) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C22 C27 C26 118.3(12) . .
C22 C27 C28 115.8(10) . .
C26 C27 C28 125.9(12) . .
C27 C28 C29 105.3(9) . .
C27 C28 C40 107.2(9) . .
C29 C28 C40 103.8(8) . .
C27 C28 H28 113.3 . .
C29 C28 H28 113.3 . .
C40 C28 H28 113.3 . .
C30 C29 C34 121.3(9) . .
C30 C29 C28 125.2(10) . .
C34 C29 C28 113.4(9) . .
C29 C30 C31 118.7(10) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C32 C31 C30 119.1(10) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C33 C32 C31 122.1(10) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 119.9(10) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C33 C34 C29 118.8(9) . .
C33 C34 C21 128.4(9) . .
C29 C34 C21 112.7(8) . .
C36 C35 C40 119.2(10) . .
C36 C35 C21 127.1(9) . .
C40 C35 C21 113.4(9) . .
C35 C36 C37 120.0(10) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 119.6(10) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 120.1(11) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.3(10) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C35 C40 C39 120.7(10) . .
C35 C40 C28 113.1(9) . .
C39 C40 C28 126.1(10) . .
C54 C41 C42 107.0(7) . .
C54 C41 C55 103.8(7) . .
C42 C41 C55 103.8(7) . .
C54 C41 S3 112.2(7) . .
C42 C41 S3 111.1(6) . .
C55 C41 S3 118.0(6) . .
C43 C42 C47 118.5(9) . .
C43 C42 C41 127.7(9) . .
C47 C42 C41 113.8(9) . .
C42 C43 C44 120.5(10) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 120.3(11) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 119.7(10) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 119.7(10) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C42 121.3(10) . .
C46 C47 C48 126.1(9) . .
C42 C47 C48 112.5(9) . .
C49 C48 C60 106.5(8) . .
C49 C48 C47 108.2(8) . .
C60 C48 C47 103.8(8) . .
C49 C48 H48 112.6 . .
C60 C48 H48 112.6 . .
C47 C48 H48 112.6 . .
C50 C49 C54 120.2(10) . .
C50 C49 C48 126.4(10) . .
C54 C49 C48 113.2(9) . .
C51 C50 C49 119.4(10) . .
C51 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
C50 C51 C52 121.2(11) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C53 C52 C51 119.6(11) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C54 C53 C52 119.7(9) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C49 119.9(9) . .
C53 C54 C41 126.5(8) . .
C49 C54 C41 113.5(9) . .
C56 C55 C60 119.0(9) . .
C56 C55 C41 127.8(9) . .
C60 C55 C41 113.2(8) . .
C55 C56 C57 118.8(10) . .
C55 C56 H56 120.6 . .
C57 C56 H56 120.6 . .
C58 C57 C56 121.6(10) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C57 C58 C59 119.5(11) . .
C57 C58 H58 120.3 . .
C59 C58 H58 120.3 . .
C60 C59 C58 121.0(11) . .
C60 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C59 C60 C55 120.0(10) . .
C59 C60 C48 127.1(10) . .
C55 C60 C48 112.8(8) . .
C73 N1 C65 107.0(8) . .
C73 N1 C69 110.8(9) . .
C65 N1 C69 111.7(9) . .
C73 N1 C61 111.9(8) . .
C65 N1 C61 110.8(9) . .
C69 N1 C61 104.7(8) . .
C62 C61 N1 115.1(9) . .
C62 C61 H61A 108.5 . .
N1 C61 H61A 108.5 . .
C62 C61 H61B 108.5 . .
N1 C61 H61B 108.5 . .
H61A C61 H61B 107.5 . .
C63 C62 C61 112.3(12) . .
C63 C62 H62A 109.1 . .
C61 C62 H62A 109.1 . .
C63 C62 H62B 109.1 . .
C61 C62 H62B 109.1 . .
H62A C62 H62B 107.9 . .
C62 C63 C64 113.2(13) . .
C62 C63 H63A 108.9 . .
C64 C63 H63A 108.9 . .
C62 C63 H63B 108.9 . .
C64 C63 H63B 108.9 . .
H63A C63 H63B 107.7 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N1 C65 C66 116.3(9) . .
N1 C65 H65A 108.2 . .
C66 C65 H65A 108.2 . .
N1 C65 H65B 108.2 . .
C66 C65 H65B 108.2 . .
H65A C65 H65B 107.4 . .
C65 C66 C67 109.7(9) . .
C65 C66 H66A 109.7 . .
C67 C66 H66A 109.7 . .
C65 C66 H66B 109.7 . .
C67 C66 H66B 109.7 . .
H66A C66 H66B 108.2 . .
C68 C67 C66 113.4(10) . .
C68 C67 H67A 108.9 . .
C66 C67 H67A 108.9 . .
C68 C67 H67B 108.9 . .
C66 C67 H67B 108.9 . .
H67A C67 H67B 107.7 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N1 C69 C70 115.6(9) . .
N1 C69 H69A 108.4 . .
C70 C69 H69A 108.4 . .
N1 C69 H69B 108.4 . .
C70 C69 H69B 108.4 . .
H69A C69 H69B 107.5 . .
C71 C70 C69 108.6(9) . .
C71 C70 H70A 110.0 . .
C69 C70 H70A 110.0 . .
C71 C70 H70B 110.0 . .
C69 C70 H70B 110.0 . .
H70A C70 H70B 108.4 . .
C70 C71 C72 113.1(10) . .
C70 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
C70 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N1 C73 C74 117.3(9) . .
N1 C73 H73A 108.0 . .
C74 C73 H73A 108.0 . .
N1 C73 H73B 108.0 . .
C74 C73 H73B 108.0 . .
H73A C73 H73B 107.2 . .
C75 C74 C73 112.6(10) . .
C75 C74 H74A 109.1 . .
C73 C74 H74A 109.1 . .
C75 C74 H74B 109.1 . .
C73 C74 H74B 109.1 . .
H74A C74 H74B 107.8 . .
C74 C75 C76 113.8(12) . .
C74 C75 H75A 108.8 . .
C76 C75 H75A 108.8 . .
C74 C75 H75B 108.8 . .
C76 C75 H75B 108.8 . .
H75A C75 H75B 107.7 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
F1 P1 F1 180(4) 5_756 .
F1 P1 F3 95.1(12) 5_756 5_756
F1 P1 F3 84.9(12) . 5_756
F1 P1 F3 84.9(12) 5_756 .
F1 P1 F3 95.1(12) . .
F3 P1 F3 180.0(5) 5_756 .
F1 P1 F2 100.3(15) 5_756 .
F1 P1 F2 79.7(15) . .
F3 P1 F2 90.9(10) 5_756 .
F3 P1 F2 89.1(10) . .
F1 P1 F2 79.7(15) 5_756 5_756
F1 P1 F2 100.3(15) . 5_756
F3 P1 F2 89.1(10) 5_756 5_756
F3 P1 F2 90.9(10) . 5_756
F2 P1 F2 180.0(7) . 5_756
F6 P2 F6 87(2) 2_556 .
F6 P2 F4 178.2(15) 2_556 2_556
F6 P2 F4 95.0(13) . 2_556
F6 P2 F4 95.0(13) 2_556 .
F6 P2 F4 178.2(15) . .
F4 P2 F4 83(2) 2_556 .
F6 P2 F5 94.8(12) 2_556 .
F6 P2 F5 80.3(12) . .
F4 P2 F5 85.1(10) 2_556 .
F4 P2 F5 99.9(11) . .
F6 P2 F5 80.3(12) 2_556 2_556
F6 P2 F5 94.8(12) . 2_556
F4 P2 F5 99.9(11) 2_556 2_556
F4 P2 F5 85.1(10) . 2_556
F5 P2 F5 173.4(13) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S2 2.150(3) .
Cu1 S1 2.161(3) .
Cu1 Cu3 2.9653(18) 7_556
Cu1 Cu2 2.9775(18) .
Cu2 S2 2.165(3) .
Cu2 S3 2.178(3) .
Cu3 S1 2.167(3) 7_556
Cu3 S3 2.176(3) .
Cu3 Cu1 2.9653(18) 7_556
S1 C1 1.824(11) .
S1 Cu3 2.167(3) 7_556
S2 C21 1.843(9) .
S3 C41 1.842(9) .
C1 C14 1.532(14) .
C1 C2 1.545(14) .
C1 C15 1.574(14) .
C2 C3 1.372(14) .
C2 C7 1.416(15) .
C3 C4 1.420(15) .
C3 H3 0.9500 .
C4 C5 1.394(17) .
C4 H4 0.9500 .
C5 C6 1.357(17) .
C5 H5 0.9500 .
C6 C7 1.405(17) .
C6 H6 0.9500 .
C7 C8 1.489(16) .
C8 C9 1.480(17) .
C8 C20 1.539(16) .
C8 H8 1.0000 .
C9 C10 1.380(17) .
C9 C14 1.431(15) .
C10 C11 1.36(2) .
C10 H10 0.9500 .
C11 C12 1.40(2) .
C11 H11 0.9500 .
C12 C13 1.415(16) .
C12 H12 0.9500 .
C13 C14 1.377(16) .
C13 H13 0.9500 .
C15 C16 1.382(14) .
C15 C20 1.409(15) .
C16 C17 1.418(14) .
C16 H16 0.9500 .
C17 C18 1.388(16) .
C17 H17 0.9500 .
C18 C19 1.386(16) .
C18 H18 0.9500 .
C19 C20 1.369(15) .
C19 H19 0.9500 .
C21 C34 1.523(13) .
C21 C22 1.543(14) .
C21 C35 1.567(14) .
C22 C23 1.378(15) .
C22 C27 1.395(16) .
C23 C24 1.423(16) .
C23 H23 0.9500 .
C24 C25 1.38(2) .
C24 H24 0.9500 .
C25 C26 1.369(19) .
C25 H25 0.9500 .
C26 C27 1.425(16) .
C26 H26 0.9500 .
C27 C28 1.487(16) .
C28 C29 1.533(14) .
C28 C40 1.537(14) .
C28 H28 1.0000 .
C29 C30 1.395(14) .
C29 C34 1.414(14) .
C30 C31 1.408(15) .
C30 H30 0.9500 .
C31 C32 1.387(15) .
C31 H31 0.9500 .
C32 C33 1.379(14) .
C32 H32 0.9500 .
C33 C34 1.385(13) .
C33 H33 0.9500 .
C35 C36 1.375(13) .
C35 C40 1.384(14) .
C36 C37 1.409(14) .
C36 H36 0.9500 .
C37 C38 1.388(15) .
C37 H37 0.9500 .
C38 C39 1.359(15) .
C38 H38 0.9500 .
C39 C40 1.388(14) .
C39 H39 0.9500 .
C41 C54 1.532(13) .
C41 C42 1.537(13) .
C41 C55 1.544(13) .
C42 C43 1.389(14) .
C42 C47 1.395(13) .
C43 C44 1.396(14) .
C43 H43 0.9500 .
C44 C45 1.376(15) .
C44 H44 0.9500 .
C45 C46 1.397(15) .
C45 H45 0.9500 .
C46 C47 1.380(14) .
C46 H46 0.9500 .
C47 C48 1.540(14) .
C48 C49 1.503(15) .
C48 C60 1.508(13) .
C48 H48 1.0000 .
C49 C50 1.389(15) .
C49 C54 1.402(13) .
C50 C51 1.370(15) .
C50 H50 0.9500 .
C51 C52 1.393(15) .
C51 H51 0.9500 .
C52 C53 1.392(13) .
C52 H52 0.9500 .
C53 C54 1.384(13) .
C53 H53 0.9500 .
C55 C56 1.402(13) .
C55 C60 1.409(14) .
C56 C57 1.401(14) .
C56 H56 0.9500 .
C57 C58 1.357(16) .
C57 H57 0.9500 .
C58 C59 1.388(16) .
C58 H58 0.9500 .
C59 C60 1.368(14) .
C59 H59 0.9500 .
N1 C73 1.506(13) .
N1 C65 1.504(13) .
N1 C69 1.514(14) .
N1 C61 1.552(14) .
C61 C62 1.513(17) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.510(17) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.52(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.532(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.550(15) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.517(16) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.539(15) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.519(15) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.542(15) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.529(15) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.481(17) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.520(17) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
P1 F1 1.43(3) 5_756
P1 F1 1.43(3) .
P1 F3 1.586(17) 5_756
P1 F3 1.586(17) .
P1 F2 1.74(3) .
P1 F2 1.74(3) 5_756
P2 F6 1.44(2) 2_556
P2 F6 1.44(2) .
P2 F4 1.491(19) 2_556
P2 F4 1.491(19) .
P2 F5 1.565(16) .
P2 F5 1.565(16) 2_556
