#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316386.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_4316386
loop_
_publ_author_name
'Matthew F. Cain'
'Russell P. Hughes'
'David S. Glueck'
'James A. Golen'
'Curtis E. Moore'
'Arnold L. Rheingold'
_publ_section_title
;
 Synthesis and Structure of Intermediates in Copper-Catalyzed Alkylation
 of Diphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7650
_journal_page_last               7662
_journal_paper_doi               10.1021/ic100816u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C61.5 H59 Cl3 Cu F6 P5'
_chemical_formula_weight         1236.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.301(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0842(7)
_cell_length_b                   16.9120(7)
_cell_length_c                   21.1911(9)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      64.09
_cell_measurement_theta_min      3.34
_cell_volume                     5759.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63388
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         65.50
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0558
_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)+(0.0807P)²+13.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                7733
_reflns_number_total             9563
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100816u_si_003_06.cif
_cod_data_source_block           glu310
_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        'C61.50 H59 Cl3 Cu F6 P5'
_cod_database_code               4316386
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
C1 C 0.2823(3) 0.4681(3) 0.3201(2) 0.0417(11) Uani 1 1 d . . .
H1A H 0.3337 0.4838 0.3002 0.063 Uiso 1 1 calc R . .
H1B H 0.2714 0.4119 0.3117 0.063 Uiso 1 1 calc R . .
H1C H 0.2883 0.4768 0.3658 0.063 Uiso 1 1 calc R . .
C2 C 0.2095(2) 0.5177(2) 0.29280(17) 0.0280(8) Uani 1 1 d . . .
C3 C 0.1296(2) 0.4841(2) 0.32147(18) 0.0271(8) Uani 1 1 d . . .
H3A H 0.1426 0.4715 0.3664 0.032 Uiso 1 1 calc R . .
H3B H 0.1156 0.4337 0.2997 0.032 Uiso 1 1 calc R . .
C4 C 0.2259(2) 0.6041(2) 0.31316(18) 0.0317(9) Uani 1 1 d . . .
H4A H 0.2864 0.6141 0.3111 0.038 Uiso 1 1 calc R . .
H4B H 0.2116 0.6092 0.3580 0.038 Uiso 1 1 calc R . .
C5 C 0.2088(2) 0.5061(2) 0.22030(17) 0.0266(8) Uani 1 1 d . . .
H5A H 0.2232 0.4502 0.2120 0.032 Uiso 1 1 calc R . .
H5B H 0.2538 0.5391 0.2037 0.032 Uiso 1 1 calc R . .
C6 C -0.0487(2) 0.4787(2) 0.32848(17) 0.0286(9) Uani 1 1 d . . .
C7 C -0.0438(3) 0.3974(3) 0.32037(18) 0.0384(10) Uani 1 1 d . . .
H7 H 0.0079 0.3738 0.3111 0.046 Uiso 1 1 calc R . .
C8 C -0.1136(4) 0.3506(3) 0.3257(2) 0.0565(15) Uani 1 1 d . . .
H8 H -0.1092 0.2951 0.3200 0.068 Uiso 1 1 calc R . .
C9 C -0.1874(4) 0.3821(4) 0.3388(2) 0.0651(17) Uani 1 1 d . . .
H9 H -0.2346 0.3489 0.3422 0.078 Uiso 1 1 calc R . .
C10 C -0.1950(3) 0.4630(4) 0.3474(2) 0.0633(17) Uani 1 1 d . . .
H10 H -0.2474 0.4853 0.3565 0.076 Uiso 1 1 calc R . .
C11 C -0.1253(3) 0.5116(3) 0.3427(2) 0.0428(11) Uani 1 1 d . . .
H11 H -0.1300 0.5670 0.3492 0.051 Uiso 1 1 calc R . .
C12 C 0.0412(2) 0.5999(2) 0.39278(17) 0.0274(8) Uani 1 1 d . . .
C13 C 0.0618(3) 0.5624(3) 0.44965(19) 0.0352(9) Uani 1 1 d . . .
H13 H 0.0734 0.5073 0.4501 0.042 Uiso 1 1 calc R . .
C14 C 0.0657(3) 0.6046(3) 0.50547(19) 0.0413(11) Uani 1 1 d . . .
H14 H 0.0801 0.5786 0.5441 0.050 Uiso 1 1 calc R . .
C15 C 0.0487(3) 0.6846(3) 0.5051(2) 0.0458(12) Uani 1 1 d . . .
H15 H 0.0517 0.7137 0.5435 0.055 Uiso 1 1 calc R . .
C16 C 0.0274(3) 0.7222(3) 0.4494(2) 0.0520(13) Uani 1 1 d . . .
H16 H 0.0156 0.7773 0.4492 0.062 Uiso 1 1 calc R . .
C17 C 0.0231(3) 0.6798(3) 0.3934(2) 0.0403(10) Uani 1 1 d . . .
H17 H 0.0076 0.7060 0.3551 0.048 Uiso 1 1 calc R . .
C18 C 0.1764(3) 0.7673(3) 0.32238(19) 0.0383(10) Uani 1 1 d . . .
C19 C 0.2267(3) 0.7681(3) 0.3777(2) 0.0516(13) Uani 1 1 d . . .
H19 H 0.2622 0.7246 0.3877 0.062 Uiso 1 1 calc R . .
C20 C 0.2246(4) 0.8325(4) 0.4179(2) 0.0659(18) Uani 1 1 d . . .
H20 H 0.2583 0.8325 0.4558 0.079 Uiso 1 1 calc R . .
C21 C 0.1755(5) 0.8952(4) 0.4040(3) 0.073(2) Uani 1 1 d . . .
H21 H 0.1750 0.9388 0.4322 0.088 Uiso 1 1 calc R . .
C22 C 0.1256(4) 0.8967(3) 0.3488(3) 0.0615(16) Uani 1 1 d . . .
H22 H 0.0912 0.9411 0.3391 0.074 Uiso 1 1 calc R . .
C23 C 0.1268(3) 0.8323(3) 0.3082(2) 0.0442(11) Uani 1 1 d . . .
H23 H 0.0933 0.8329 0.2703 0.053 Uiso 1 1 calc R . .
C24 C 0.2411(3) 0.7142(2) 0.20715(18) 0.0330(9) Uani 1 1 d . . .
C25 C 0.3257(3) 0.7019(3) 0.2096(2) 0.0492(12) Uani 1 1 d . . .
H25 H 0.3515 0.6759 0.2450 0.059 Uiso 1 1 calc R . .
C26 C 0.3739(3) 0.7275(4) 0.1601(2) 0.0585(15) Uani 1 1 d . . .
H26 H 0.4321 0.7180 0.1617 0.070 Uiso 1 1 calc R . .
C27 C 0.3377(3) 0.7661(3) 0.1095(2) 0.0515(13) Uani 1 1 d . . .
H27 H 0.3710 0.7843 0.0764 0.062 Uiso 1 1 calc R . .
C28 C 0.2539(4) 0.7785(3) 0.1064(2) 0.0513(13) Uani 1 1 d . . .
H28 H 0.2288 0.8048 0.0709 0.062 Uiso 1 1 calc R . .
C29 C 0.2052(3) 0.7528(2) 0.1551(2) 0.0414(11) Uani 1 1 d . . .
H29 H 0.1468 0.7618 0.1527 0.050 Uiso 1 1 calc R . .
C30 C 0.1510(2) 0.5317(2) 0.09417(16) 0.0228(8) Uani 1 1 d . . .
C31 C 0.2190(2) 0.5788(2) 0.08114(18) 0.0287(8) Uani 1 1 d . . .
H31 H 0.2462 0.6080 0.1143 0.034 Uiso 1 1 calc R . .
C32 C 0.2475(3) 0.5838(2) 0.02062(18) 0.0334(9) Uani 1 1 d . . .
H32 H 0.2940 0.6165 0.0124 0.040 Uiso 1 1 calc R . .
C33 C 0.2091(3) 0.5419(2) -0.02779(19) 0.0369(10) Uani 1 1 d . . .
H33 H 0.2288 0.5454 -0.0693 0.044 Uiso 1 1 calc R . .
C34 C 0.1419(3) 0.4949(3) -0.01572(19) 0.0387(10) Uani 1 1 d . . .
H34 H 0.1155 0.4656 -0.0491 0.046 Uiso 1 1 calc R . .
C35 C 0.1123(2) 0.4898(2) 0.04459(18) 0.0313(9) Uani 1 1 d . . .
H35 H 0.0654 0.4576 0.0522 0.038 Uiso 1 1 calc R . .
C36 C 0.0532(2) 0.4370(2) 0.17249(16) 0.0247(8) Uani 1 1 d . . .
C37 C 0.0891(3) 0.3623(2) 0.1749(2) 0.0360(9) Uani 1 1 d . . .
H37 H 0.1480 0.3572 0.1784 0.043 Uiso 1 1 calc R . .
C38 C 0.0397(3) 0.2957(2) 0.1724(2) 0.0449(11) Uani 1 1 d . . .
H38 H 0.0648 0.2449 0.1743 0.054 Uiso 1 1 calc R . .
C39 C -0.0458(3) 0.3021(3) 0.1672(2) 0.0426(11) Uani 1 1 d . . .
H39 H -0.0794 0.2559 0.1663 0.051 Uiso 1 1 calc R . .
C40 C -0.0818(3) 0.3751(2) 0.16339(19) 0.0351(9) Uani 1 1 d . . .
H40 H -0.1406 0.3797 0.1591 0.042 Uiso 1 1 calc R . .
C41 C -0.0330(2) 0.4426(2) 0.16580(17) 0.0277(8) Uani 1 1 d . . .
H41 H -0.0586 0.4931 0.1629 0.033 Uiso 1 1 calc R . .
C42 C -0.0935(3) 0.7935(2) 0.2174(2) 0.0369(10) Uani 1 1 d . . .
H42A H -0.0466 0.8311 0.2233 0.044 Uiso 1 1 calc R . .
H42B H -0.1340 0.8176 0.1867 0.044 Uiso 1 1 calc R . .
C43 C -0.1350(3) 0.7857(2) 0.2795(2) 0.0362(10) Uani 1 1 d . . .
C44 C -0.2027(3) 0.7376(3) 0.2882(2) 0.0444(11) Uani 1 1 d . . .
H44 H -0.2261 0.7089 0.2533 0.053 Uiso 1 1 calc R . .
C45 C -0.2374(3) 0.7302(3) 0.3468(3) 0.0552(13) Uani 1 1 d . . .
H45 H -0.2817 0.6940 0.3524 0.066 Uiso 1 1 calc R . .
C46 C -0.2078(3) 0.7748(4) 0.3964(2) 0.0670(17) Uani 1 1 d . . .
H46 H -0.2313 0.7701 0.4367 0.080 Uiso 1 1 calc R . .
C47 C -0.1442(4) 0.8262(5) 0.3874(3) 0.091(3) Uani 1 1 d . . .
H47 H -0.1247 0.8592 0.4212 0.110 Uiso 1 1 calc R . .
C48 C -0.1073(3) 0.8311(4) 0.3293(3) 0.0696(18) Uani 1 1 d . . .
H48 H -0.0623 0.8665 0.3242 0.083 Uiso 1 1 calc R . .
C49 C -0.0171(3) 0.7378(2) 0.10632(19) 0.0328(9) Uani 1 1 d . . .
C50 C 0.0054(3) 0.6821(2) 0.06205(19) 0.0342(9) Uani 1 1 d . . .
H50 H -0.0009 0.6275 0.0714 0.041 Uiso 1 1 calc R . .
C51 C 0.0365(3) 0.7036(3) 0.0050(2) 0.0437(11) Uani 1 1 d . . .
H51 H 0.0506 0.6645 -0.0249 0.052 Uiso 1 1 calc R . .
C52 C 0.0469(3) 0.7829(3) -0.0082(2) 0.0539(13) Uani 1 1 d . . .
H52 H 0.0690 0.7986 -0.0471 0.065 Uiso 1 1 calc R . .
C53 C 0.0254(4) 0.8386(3) 0.0347(3) 0.0602(15) Uani 1 1 d . . .
H53 H 0.0321 0.8930 0.0250 0.072 Uiso 1 1 calc R . .
C54 C -0.0062(3) 0.8171(3) 0.0923(2) 0.0494(12) Uani 1 1 d . . .
H54 H -0.0202 0.8566 0.1220 0.059 Uiso 1 1 calc R . .
C55 C -0.1502(2) 0.6522(2) 0.15804(18) 0.0312(9) Uani 1 1 d . . .
C56 C -0.1764(2) 0.5884(2) 0.19275(19) 0.0329(9) Uani 1 1 d . . .
H56 H -0.1394 0.5657 0.2238 0.040 Uiso 1 1 calc R . .
C57 C -0.2555(3) 0.5568(3) 0.1833(2) 0.0424(11) Uani 1 1 d . . .
H57 H -0.2727 0.5131 0.2076 0.051 Uiso 1 1 calc R . .
C58 C -0.3085(3) 0.5898(3) 0.1381(2) 0.0509(12) Uani 1 1 d . . .
H58 H -0.3632 0.5692 0.1317 0.061 Uiso 1 1 calc R . .
C59 C -0.2831(3) 0.6521(3) 0.1021(2) 0.0489(12) Uani 1 1 d . . .
H59 H -0.3200 0.6738 0.0706 0.059 Uiso 1 1 calc R . .
C60 C -0.2042(3) 0.6836(3) 0.1114(2) 0.0395(10) Uani 1 1 d . . .
H60 H -0.1868 0.7264 0.0861 0.047 Uiso 1 1 calc R . .
C1S C 0.3432(4) 0.5319(4) 0.5060(3) 0.0798(19) Uani 1 1 d . . .
H1S1 H 0.3780 0.5308 0.5456 0.096 Uiso 1 1 calc R . .
H1S2 H 0.3804 0.5250 0.4702 0.096 Uiso 1 1 calc R . .
C2S C 0.5332(9) 0.4798(7) 0.0295(7) 0.124(7) Uani 0.50 1 d PD . .
H2S1 H 0.5943 0.4868 0.0339 0.148 Uiso 0.50 1 calc PR . .
H2S2 H 0.5166 0.4471 0.0656 0.148 Uiso 0.50 1 calc PR . .
Cl1S Cl 0.26995(11) 0.45274(10) 0.50635(8) 0.0808(5) Uani 1 1 d . . .
Cl2S Cl 0.29282(10) 0.62216(10) 0.49905(7) 0.0744(4) Uani 1 1 d . . .
Cl3S Cl 0.48746(16) 0.5735(2) 0.03769(16) 0.1613(13) Uani 1 1 d D . .
Cu1 Cu 0.04792(3) 0.62814(3) 0.23076(2) 0.02170(15) Uani 1 1 d . . .
F1 F 0.48123(19) 0.4721(2) 0.2838(2) 0.0918(13) Uani 1 1 d . . .
F2 F 0.6069(2) 0.4819(2) 0.3289(3) 0.1058(16) Uani 1 1 d . . .
F3 F 0.4957(3) 0.5101(3) 0.3819(2) 0.1134(15) Uani 1 1 d . . .
F4 F 0.5833(2) 0.6058(2) 0.3550(3) 0.1165(18) Uani 1 1 d . . .
F5 F 0.45638(19) 0.59769(18) 0.3107(2) 0.0802(11) Uani 1 1 d . . .
F6 F 0.5645(5) 0.5696(5) 0.2585(3) 0.183(3) Uani 1 1 d . . .
P1 P 0.03660(5) 0.54725(5) 0.31749(4) 0.0226(2) Uani 1 1 d . . .
P2 P 0.17087(6) 0.68286(6) 0.26841(4) 0.0280(2) Uani 1 1 d . . .
P3 P 0.11238(5) 0.52890(5) 0.17423(4) 0.0211(2) Uani 1 1 d . . .
P4 P -0.05294(6) 0.70184(6) 0.18174(5) 0.0274(2) Uani 1 1 d . . .
P1A P 0.53220(7) 0.54108(7) 0.31805(7) 0.0492(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C4 107.0(3) . . ?
C1 C2 C5 106.2(3) . . ?
C4 C2 C5 113.1(3) . . ?
C1 C2 C3 106.5(3) . . ?
C4 C2 C3 111.9(3) . . ?
C5 C2 C3 111.6(3) . . ?
C2 C3 P1 117.1(3) . . ?
C2 C3 H3A 108.0 . . ?
P1 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
P1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C2 C4 P2 117.9(3) . . ?
C2 C4 H4A 107.8 . . ?
P2 C4 H4A 107.8 . . ?
C2 C4 H4B 107.8 . . ?
P2 C4 H4B 107.8 . . ?
H4A C4 H4B 107.2 . . ?
C2 C5 P3 118.2(2) . . ?
C2 C5 H5A 107.8 . . ?
P3 C5 H5A 107.8 . . ?
C2 C5 H5B 107.8 . . ?
P3 C5 H5B 107.8 . . ?
H5A C5 H5B 107.1 . . ?
C7 C6 C11 118.5(4) . . ?
C7 C6 P1 124.6(3) . . ?
C11 C6 P1 116.8(3) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 119.9(5) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C17 C12 C13 118.7(4) . . ?
C17 C12 P1 119.0(3) . . ?
C13 C12 P1 122.4(3) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.8(4) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C18 C19 118.9(4) . . ?
C23 C18 P2 118.1(3) . . ?
C19 C18 P2 122.9(4) . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C18 C23 C22 120.8(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C29 118.7(4) . . ?
C25 C24 P2 124.5(3) . . ?
C29 C24 P2 116.8(3) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.5(5) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C35 118.2(3) . . ?
C31 C30 P3 119.8(3) . . ?
C35 C30 P3 121.9(3) . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 P3 123.9(3) . . ?
C41 C36 P3 117.5(3) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C43 C42 P4 117.2(3) . . ?
C43 C42 H42A 108.0 . . ?
P4 C42 H42A 108.0 . . ?
C43 C42 H42B 108.0 . . ?
P4 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C48 C43 C44 117.6(4) . . ?
C48 C43 C42 118.9(4) . . ?
C44 C43 C42 123.3(4) . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.1(5) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 121.0(6) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 C54 118.2(4) . . ?
C50 C49 P4 117.8(3) . . ?
C54 C49 P4 123.8(3) . . ?
C51 C50 C49 121.9(4) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 119.1(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.1(5) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 119.6(4) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C60 118.7(4) . . ?
C56 C55 P4 119.2(3) . . ?
C60 C55 P4 121.4(3) . . ?
C55 C56 C57 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 119.0(4) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C59 C58 C57 120.5(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.6(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 119.7(4) . . ?
C59 C60 H60 120.1 . . ?
C55 C60 H60 120.1 . . ?
Cl2S C1S Cl1S 110.8(4) . . ?
Cl2S C1S H1S1 109.5 . . ?
Cl1S C1S H1S1 109.5 . . ?
Cl2S C1S H1S2 109.5 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl3S C2S Cl3S 119.3(7) 3_665 . ?
Cl3S C2S H2S1 107.5 3_665 . ?
Cl3S C2S H2S1 107.5 . . ?
Cl3S C2S H2S2 107.5 3_665 . ?
Cl3S C2S H2S2 107.5 . . ?
H2S1 C2S H2S2 107.0 . . ?
C2S Cl3S C2S 60.7(7) 3_665 . ?
P4 Cu1 P2 121.90(4) . . ?
P4 Cu1 P1 127.92(4) . . ?
P2 Cu1 P1 93.25(4) . . ?
P4 Cu1 P3 119.08(4) . . ?
P2 Cu1 P3 94.25(4) . . ?
P1 Cu1 P3 91.92(4) . . ?
C6 P1 C12 101.71(17) . . ?
C6 P1 C3 103.94(18) . . ?
C12 P1 C3 103.83(18) . . ?
C6 P1 Cu1 124.39(12) . . ?
C12 P1 Cu1 113.95(13) . . ?
C3 P1 Cu1 106.95(12) . . ?
C18 P2 C24 101.61(17) . . ?
C18 P2 C4 103.4(2) . . ?
C24 P2 C4 106.10(19) . . ?
C18 P2 Cu1 123.43(15) . . ?
C24 P2 Cu1 114.64(13) . . ?
C4 P2 Cu1 106.06(13) . . ?
C36 P3 C30 101.52(16) . . ?
C36 P3 C5 105.09(17) . . ?
C30 P3 C5 100.80(16) . . ?
C36 P3 Cu1 112.43(12) . . ?
C30 P3 Cu1 129.25(11) . . ?
C5 P3 Cu1 105.15(12) . . ?
C49 P4 C55 102.07(19) . . ?
C49 P4 C42 101.95(18) . . ?
C55 P4 C42 100.66(19) . . ?
C49 P4 Cu1 109.85(13) . . ?
C55 P4 Cu1 117.54(13) . . ?
C42 P4 Cu1 122.03(15) . . ?
F6 P1A F5 90.9(3) . . ?
F6 P1A F4 90.2(4) . . ?
F5 P1A F4 90.8(2) . . ?
F6 P1A F2 92.3(3) . . ?
F5 P1A F2 176.8(3) . . ?
F4 P1A F2 89.4(2) . . ?
F6 P1A F3 179.0(4) . . ?
F5 P1A F3 88.4(2) . . ?
F4 P1A F3 90.5(3) . . ?
F2 P1A F3 88.4(3) . . ?
F6 P1A F1 92.5(4) . . ?
F5 P1A F1 91.08(19) . . ?
F4 P1A F1 176.7(3) . . ?
F2 P1A F1 88.60(19) . . ?
F3 P1A F1 86.8(3) . . ?
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
C1 C2 1.535(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.543(6) . ?
C2 C5 1.549(5) . ?
C2 C3 1.551(5) . ?
C3 P1 1.837(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P2 1.841(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P3 1.840(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.388(6) . ?
C6 C11 1.395(6) . ?
C6 P1 1.818(4) . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.339(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.384(6) . ?
C12 C13 1.390(6) . ?
C12 P1 1.826(4) . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.384(7) . ?
C18 C19 1.398(7) . ?
C18 P2 1.829(4) . ?
C19 C20 1.384(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.347(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.377(6) . ?
C24 C29 1.388(6) . ?
C24 P2 1.833(4) . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 C35 1.392(5) . ?
C30 P3 1.830(4) . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 C41 1.390(5) . ?
C36 P3 1.822(4) . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.506(6) . ?
C42 P4 1.855(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.365(7) . ?
C43 C44 1.376(6) . ?
C44 C45 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.387(6) . ?
C49 C54 1.388(6) . ?
C49 P4 1.825(4) . ?
C50 C51 1.375(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.381(6) . ?
C55 C60 1.394(6) . ?
C55 P4 1.828(4) . ?
C56 C57 1.387(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.372(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C1S Cl2S 1.733(7) . ?
C1S Cl1S 1.784(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.707(15) 3_665 ?
C2S Cl3S 1.759(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
Cl3S C2S 1.707(15) 3_665 ?
Cu1 P4 2.2648(11) . ?
Cu1 P2 2.2971(11) . ?
Cu1 P1 2.3041(10) . ?
Cu1 P3 2.3296(10) . ?
F1 P1A 1.585(3) . ?
F2 P1A 1.573(3) . ?
F3 P1A 1.584(4) . ?
F4 P1A 1.560(4) . ?
F5 P1A 1.553(3) . ?
F6 P1A 1.465(5) . ?
