#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316383.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_4316383
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            'C57 H70 Cu F6 O P5'
_chemical_formula_weight         1103.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.3610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1730(3)
_cell_length_b                   17.3557(4)
_cell_length_c                   12.9747(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.50
_cell_volume                     2666.98(11)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23802
_diffrn_reflns_theta_full        68.27
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+1.0018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                7441
_reflns_number_total             7835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100816u_si_003_03.cif
_cod_data_source_block           glu296
_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_database_code               4316383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.70612(2) 0.297110(18) 0.19323(2) 0.02331(7) Uani 1 1 d . A .
C1 C 0.54216(19) 0.46240(15) -0.11667(18) 0.0324(6) Uani 1 1 d . . .
H1A H 0.4692 0.4410 -0.1537 0.049 Uiso 1 1 calc R . .
H1B H 0.5934 0.4635 -0.1649 0.049 Uiso 1 1 calc R . .
H1C H 0.5313 0.5149 -0.0930 0.049 Uiso 1 1 calc R . .
C2 C 0.59339(17) 0.41183(13) -0.02011(16) 0.0254(5) Uani 1 1 d . . .
C3 C 0.60674(18) 0.32949(13) -0.06290(16) 0.0263(5) Uani 1 1 d . . .
H3A H 0.6740 0.3297 -0.0937 0.032 Uiso 1 1 calc R . .
H3B H 0.5403 0.3193 -0.1216 0.032 Uiso 1 1 calc R . .
C4 C 0.70829(16) 0.44919(13) 0.03407(16) 0.0237(5) Uani 1 1 d . . .
H4A H 0.6925 0.4960 0.0717 0.028 Uiso 1 1 calc R . .
H4B H 0.7457 0.4660 -0.0222 0.028 Uiso 1 1 calc R . .
C5 C 0.50824(17) 0.41431(13) 0.05205(16) 0.0258(5) Uani 1 1 d . . .
H5A H 0.4433 0.3811 0.0197 0.031 Uiso 1 1 calc R . .
H5B H 0.4794 0.4677 0.0516 0.031 Uiso 1 1 calc R . .
P1 P 0.62117(4) 0.24835(3) 0.03017(4) 0.02242(11) Uani 1 1 d . . .
C6 C 0.47755(17) 0.21580(13) 0.02644(17) 0.0250(5) Uani 1 1 d . . .
C7 C 0.45509(19) 0.18615(14) 0.11868(19) 0.0308(5) Uani 1 1 d . . .
H7A H 0.5133 0.1853 0.1817 0.037 Uiso 1 1 calc R . .
C8 C 0.34874(19) 0.15765(15) 0.12045(19) 0.0337(6) Uani 1 1 d . . .
H8A H 0.3347 0.1375 0.1843 0.040 Uiso 1 1 calc R . .
C9 C 0.26441(18) 0.15864(14) 0.0303(2) 0.0334(6) Uani 1 1 d . . .
H9A H 0.1917 0.1392 0.0314 0.040 Uiso 1 1 calc R . .
C10 C 0.2852(2) 0.18817(17) -0.0630(2) 0.0392(7) Uani 1 1 d . . .
H10A H 0.2266 0.1890 -0.1256 0.047 Uiso 1 1 calc R . .
C11 C 0.39179(18) 0.21648(16) -0.06476(18) 0.0334(6) Uani 1 1 d . . .
H11A H 0.4057 0.2363 -0.1288 0.040 Uiso 1 1 calc R . .
C12 C 0.67146(17) 0.16970(13) -0.04045(18) 0.0259(5) Uani 1 1 d . . .
C13 C 0.6926(2) 0.17627(15) -0.14136(19) 0.0338(6) Uani 1 1 d . . .
H13A H 0.6770 0.2234 -0.1791 0.041 Uiso 1 1 calc R . .
C14 C 0.7364(2) 0.11431(15) -0.1871(2) 0.0405(6) Uani 1 1 d . . .
H14A H 0.7492 0.1194 -0.2563 0.049 Uiso 1 1 calc R . .
C15 C 0.7613(2) 0.04618(16) -0.1336(2) 0.0402(6) Uani 1 1 d . . .
H15A H 0.7938 0.0049 -0.1643 0.048 Uiso 1 1 calc R . .
C16 C 0.73856(18) 0.03774(14) -0.0332(2) 0.0340(6) Uani 1 1 d . . .
H16A H 0.7531 -0.0099 0.0034 0.041 Uiso 1 1 calc R . .
C17 C 0.69471(17) 0.09917(14) 0.01273(19) 0.0294(5) Uani 1 1 d . . .
H17A H 0.6802 0.0934 0.0812 0.035 Uiso 1 1 calc R . .
P2 P 0.81021(4) 0.38894(3) 0.12967(4) 0.02208(11) Uani 1 1 d . . .
C18 C 0.90424(16) 0.35420(13) 0.04819(16) 0.0230(5) Uani 1 1 d . . .
C19 C 0.96431(17) 0.40457(14) -0.00234(17) 0.0278(5) Uani 1 1 d . . .
H19A H 0.9594 0.4585 0.0079 0.033 Uiso 1 1 calc R . .
C20 C 1.03098(18) 0.37663(16) -0.06735(17) 0.0330(6) Uani 1 1 d . . .
H20A H 1.0716 0.4113 -0.1015 0.040 Uiso 1 1 calc R . .
C21 C 1.03805(18) 0.29780(18) -0.08229(17) 0.0356(6) Uani 1 1 d . . .
H21A H 1.0828 0.2785 -0.1276 0.043 Uiso 1 1 calc R . .
C22 C 0.98066(19) 0.24761(14) -0.03202(19) 0.0326(6) Uani 1 1 d . . .
H22A H 0.9863 0.1937 -0.0423 0.039 Uiso 1 1 calc R . .
C23 C 0.91403(16) 0.27547(13) 0.03419(17) 0.0257(5) Uani 1 1 d . . .
H23A H 0.8754 0.2405 0.0697 0.031 Uiso 1 1 calc R . .
C24 C 0.89980(17) 0.45952(14) 0.21383(17) 0.0263(5) Uani 1 1 d . . .
C25 C 0.9040(2) 0.53717(15) 0.18756(19) 0.0338(6) Uani 1 1 d . . .
H25A H 0.8593 0.5557 0.1223 0.041 Uiso 1 1 calc R . .
C26 C 0.9732(2) 0.58732(17) 0.2564(2) 0.0415(7) Uani 1 1 d . . .
H26A H 0.9746 0.6404 0.2388 0.050 Uiso 1 1 calc R . .
C27 C 1.0395(2) 0.56104(16) 0.3496(2) 0.0401(6) Uani 1 1 d . . .
H27A H 1.0872 0.5959 0.3959 0.048 Uiso 1 1 calc R . .
C28 C 1.0377(2) 0.48448(16) 0.3769(2) 0.0368(6) Uani 1 1 d . . .
H28A H 1.0843 0.4664 0.4415 0.044 Uiso 1 1 calc R . .
C29 C 0.96769(18) 0.43424(15) 0.30969(19) 0.0331(6) Uani 1 1 d . . .
H29A H 0.9656 0.3815 0.3290 0.040 Uiso 1 1 calc R . .
P3 P 0.55965(4) 0.38444(3) 0.19170(4) 0.02294(11) Uani 1 1 d . . .
C30 C 0.61304(16) 0.47323(14) 0.26110(17) 0.0262(5) Uani 1 1 d . . .
C31 C 0.70883(18) 0.46805(16) 0.34448(18) 0.0316(6) Uani 1 1 d . . .
H31A H 0.7438 0.4194 0.3628 0.038 Uiso 1 1 calc R . .
C32 C 0.7531(2) 0.53308(17) 0.40056(19) 0.0373(6) Uani 1 1 d . . .
H32A H 0.8170 0.5289 0.4584 0.045 Uiso 1 1 calc R . .
C33 C 0.7045(2) 0.60402(17) 0.37247(19) 0.0393(6) Uani 1 1 d . . .
H33A H 0.7374 0.6491 0.4084 0.047 Uiso 1 1 calc R . .
C34 C 0.6075(2) 0.60985(16) 0.29189(19) 0.0385(6) Uani 1 1 d . . .
H34A H 0.5723 0.6585 0.2748 0.046 Uiso 1 1 calc R . .
C35 C 0.5619(2) 0.54448(14) 0.23623(18) 0.0315(5) Uani 1 1 d . . .
H35A H 0.4956 0.5486 0.1810 0.038 Uiso 1 1 calc R . .
C36 C 0.42825(16) 0.37139(13) 0.23581(17) 0.0248(5) Uani 1 1 d . . .
C37 C 0.42944(18) 0.38602(16) 0.34082(18) 0.0337(5) Uani 1 1 d . . .
H37A H 0.4963 0.4054 0.3864 0.040 Uiso 1 1 calc R . .
C38 C 0.33494(19) 0.37300(17) 0.3809(2) 0.0406(6) Uani 1 1 d . . .
H38A H 0.3379 0.3817 0.4538 0.049 Uiso 1 1 calc R . .
C39 C 0.23639(18) 0.34721(15) 0.3141(2) 0.0354(6) Uani 1 1 d . . .
H39A H 0.1710 0.3387 0.3408 0.042 Uiso 1 1 calc R . .
C40 C 0.23288(18) 0.33385(14) 0.2090(2) 0.0327(6) Uani 1 1 d . . .
H40A H 0.1645 0.3170 0.1632 0.039 Uiso 1 1 calc R . .
C41 C 0.32838(17) 0.34468(14) 0.16920(18) 0.0285(5) Uani 1 1 d . . .
H41A H 0.3258 0.3339 0.0969 0.034 Uiso 1 1 calc R . .
P4 P 0.77918(5) 0.22677(4) 0.33890(5) 0.03266(14) Uani 1 1 d . . .
H4XA H 0.8166 0.2827 0.4169 0.049 Uiso 1 1 d R A .
C42 C 0.90462(19) 0.16624(15) 0.3465(2) 0.0354(6) Uani 1 1 d . A .
H42A H 0.9176 0.1358 0.4136 0.042 Uiso 1 1 calc R . .
C43 C 0.8862(2) 0.11040(15) 0.2551(2) 0.0400(7) Uani 1 1 d . . .
H43A H 0.8670 0.1395 0.1877 0.048 Uiso 1 1 calc R A .
H43B H 0.8215 0.0765 0.2579 0.048 Uiso 1 1 calc R . .
C44 C 0.9903(2) 0.06092(19) 0.2575(4) 0.0651(11) Uani 1 1 d . A .
H44A H 0.9763 0.0270 0.1944 0.078 Uiso 1 1 calc R . .
H44B H 1.0053 0.0279 0.3214 0.078 Uiso 1 1 calc R . .
C45 C 1.0933(3) 0.1119(2) 0.2584(4) 0.0723(12) Uani 1 1 d . . .
H45A H 1.1606 0.0792 0.2619 0.087 Uiso 1 1 calc R A .
H45B H 1.0803 0.1426 0.1924 0.087 Uiso 1 1 calc R . .
C46 C 1.1134(2) 0.16500(19) 0.3527(3) 0.0593(9) Uani 1 1 d . A .
H46A H 1.1799 0.1979 0.3528 0.071 Uiso 1 1 calc R . .
H46B H 1.1297 0.1342 0.4187 0.071 Uiso 1 1 calc R . .
C47 C 1.0102(2) 0.21582(17) 0.3496(2) 0.0421(7) Uani 1 1 d . . .
H47A H 0.9971 0.2493 0.2861 0.051 Uiso 1 1 calc R A .
H47B H 1.0243 0.2493 0.4130 0.051 Uiso 1 1 calc R . .
C48 C 0.6993(4) 0.1741(3) 0.4198(4) 0.0335(9) Uani 0.487(2) 1 d P A 1
H48A H 0.7445 0.1993 0.4853 0.040 Uiso 0.487(2) 1 calc PR A 1
C49 C 0.6004(4) 0.2231(4) 0.4245(4) 0.0376(13) Uani 0.487(2) 1 d P A 1
H49A H 0.5546 0.2327 0.3521 0.045 Uiso 0.487(2) 1 calc PR A 1
H49B H 0.6263 0.2733 0.4574 0.045 Uiso 0.487(2) 1 calc PR A 1
C50 C 0.5266(4) 0.1801(4) 0.4924(4) 0.0445(14) Uani 0.487(2) 1 d P A 1
H50A H 0.5468 0.2037 0.5638 0.053 Uiso 0.487(2) 1 calc PR A 1
H50B H 0.4473 0.1950 0.4614 0.053 Uiso 0.487(2) 1 calc PR A 1
C51 C 0.5253(6) 0.0990(5) 0.5090(6) 0.076(2) Uani 0.487(2) 1 d P A 1
H51A H 0.4561 0.0779 0.4618 0.091 Uiso 0.487(2) 1 calc PR A 1
H51B H 0.5191 0.0899 0.5828 0.091 Uiso 0.487(2) 1 calc PR A 1
C52 C 0.6259(5) 0.0530(4) 0.4908(6) 0.0510(17) Uani 0.487(2) 1 d P A 1
H52A H 0.6593 0.0226 0.5550 0.061 Uiso 0.487(2) 1 calc PR A 1
H52B H 0.6004 0.0166 0.4312 0.061 Uiso 0.487(2) 1 calc PR A 1
C53 C 0.7144(4) 0.1073(3) 0.4657(4) 0.0377(13) Uani 0.487(2) 1 d P A 1
H53A H 0.7684 0.1165 0.5343 0.045 Uiso 0.487(2) 1 calc PR A 1
H53B H 0.7558 0.0765 0.4228 0.045 Uiso 0.487(2) 1 calc PR A 1
C48A C 0.6676(4) 0.1577(3) 0.3711(4) 0.0335(9) Uani 0.513(2) 1 d P A 2
H48B H 0.6288 0.1556 0.2943 0.040 Uiso 0.513(2) 1 calc PR A 2
C49A C 0.5679(5) 0.2052(4) 0.3941(6) 0.0502(17) Uani 0.513(2) 1 d P A 2
H49C H 0.5347 0.2376 0.3320 0.060 Uiso 0.513(2) 1 calc PR A 2
H49D H 0.5959 0.2395 0.4554 0.060 Uiso 0.513(2) 1 calc PR A 2
C50A C 0.4754(5) 0.1503(4) 0.4185(5) 0.0571(16) Uani 0.513(2) 1 d P A 2
H50C H 0.4415 0.1780 0.4702 0.069 Uiso 0.513(2) 1 calc PR A 2
H50D H 0.4159 0.1471 0.3522 0.069 Uiso 0.513(2) 1 calc PR A 2
C51A C 0.4865(4) 0.1033(3) 0.4418(5) 0.0445(14) Uani 0.513(2) 1 d P A 2
H51C H 0.4192 0.0739 0.4049 0.053 Uiso 0.513(2) 1 calc PR A 2
H51D H 0.4829 0.1054 0.5172 0.053 Uiso 0.513(2) 1 calc PR A 2
C52A C 0.5873(5) 0.0522(4) 0.4386(6) 0.0578(18) Uani 0.513(2) 1 d P A 2
H52C H 0.5606 0.0025 0.4043 0.069 Uiso 0.513(2) 1 calc PR A 2
H52D H 0.6304 0.0414 0.5117 0.069 Uiso 0.513(2) 1 calc PR A 2
C53A C 0.6651(4) 0.0934(3) 0.3755(5) 0.0462(14) Uani 0.513(2) 1 d P A 2
H53C H 0.7433 0.0757 0.4056 0.055 Uiso 0.513(2) 1 calc PR A 2
H53D H 0.6438 0.0739 0.3018 0.055 Uiso 0.513(2) 1 calc PR A 2
P5 P 0.21566(7) 0.35067(5) 0.67604(6) 0.05132(19) Uani 1 1 d . . .
F1 F 0.1685(2) 0.27289(13) 0.70897(16) 0.0849(7) Uani 1 1 d . . .
F2 F 0.1904(2) 0.3232(2) 0.55793(15) 0.1104(10) Uani 1 1 d . . .
F3 F 0.3389(2) 0.3184(2) 0.7001(2) 0.1102(11) Uani 1 1 d . . .
F4 F 0.2666(3) 0.42588(19) 0.6416(3) 0.1582(13) Uani 1 1 d . . .
F5 F 0.2438(2) 0.37698(18) 0.79870(19) 0.1066(8) Uani 1 1 d . . .
F6 F 0.0984(3) 0.3880(3) 0.6637(4) 0.1870(17) Uani 1 1 d . . .
O1 O 0.6883(3) 0.2921(2) 0.6615(3) 0.1240(12) Uani 1 1 d . . .
C1S C 0.8092(4) 0.3041(3) 0.6747(3) 0.1135(17) Uani 1 1 d . . .
H1SA H 0.8392 0.2696 0.6270 0.136 Uiso 1 1 calc R . .
H1SB H 0.8496 0.2933 0.7487 0.136 Uiso 1 1 calc R . .
C2S C 0.8240(6) 0.3860(4) 0.6479(4) 0.148(2) Uani 1 1 d . . .
H2SA H 0.8920 0.4084 0.6953 0.178 Uiso 1 1 calc R . .
H2SB H 0.8303 0.3913 0.5735 0.178 Uiso 1 1 calc R . .
C3S C 0.7210(6) 0.4231(4) 0.6639(5) 0.216(2) Uani 1 1 d . . .
H3SA H 0.7011 0.4679 0.6161 0.259 Uiso 1 1 calc R . .
H3SB H 0.7319 0.4411 0.7380 0.259 Uiso 1 1 calc R . .
C4S C 0.6279(5) 0.3620(3) 0.6390(3) 0.112(2) Uani 1 1 d . . .
H4SA H 0.5734 0.3684 0.6845 0.134 Uiso 1 1 calc R . .
H4SB H 0.5867 0.3644 0.5637 0.134 Uiso 1 1 calc R . .
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'
O O 0.0492 0.0322 '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
P4 Cu1 P1 125.51(3) . . ?
P4 Cu1 P2 122.13(2) . . ?
P1 Cu1 P2 95.35(2) . . ?
P4 Cu1 P3 120.73(2) . . ?
P1 Cu1 P3 92.93(2) . . ?
P2 Cu1 P3 91.72(2) . . ?
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 C5 105.91(17) . . ?
C1 C2 C4 106.45(18) . . ?
C5 C2 C4 111.88(17) . . ?
C1 C2 C3 106.84(17) . . ?
C5 C2 C3 112.39(19) . . ?
C4 C2 C3 112.79(17) . . ?
C2 C3 P1 118.15(15) . . ?
C2 C3 H3A 107.8 . . ?
P1 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
P1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C2 C4 P2 117.31(15) . . ?
C2 C4 H4A 108.0 . . ?
P2 C4 H4A 108.0 . . ?
C2 C4 H4B 108.0 . . ?
P2 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
C2 C5 P3 117.52(14) . . ?
C2 C5 H5A 107.9 . . ?
P3 C5 H5A 107.9 . . ?
C2 C5 H5B 107.9 . . ?
P3 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C12 P1 C6 100.67(10) . . ?
C12 P1 C3 103.61(10) . . ?
C6 P1 C3 105.91(10) . . ?
C12 P1 Cu1 127.38(7) . . ?
C6 P1 Cu1 111.32(7) . . ?
C3 P1 Cu1 106.14(7) . . ?
C11 C6 C7 118.7(2) . . ?
C11 C6 P1 123.20(18) . . ?
C7 C6 P1 118.04(15) . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C6 C11 C10 120.3(2) . . ?
C6 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C17 118.2(2) . . ?
C13 C12 P1 124.41(18) . . ?
C17 C12 P1 117.30(18) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17A 119.5 . . ?
C12 C17 H17A 119.5 . . ?
C24 P2 C18 101.52(10) . . ?
C24 P2 C4 103.64(10) . . ?
C18 P2 C4 102.11(9) . . ?
C24 P2 Cu1 123.51(8) . . ?
C18 P2 Cu1 116.61(8) . . ?
C4 P2 Cu1 106.88(7) . . ?
C23 C18 C19 119.0(2) . . ?
C23 C18 P2 118.96(17) . . ?
C19 C18 P2 122.01(17) . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C18 C23 C22 120.1(2) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C29 118.3(2) . . ?
C25 C24 P2 123.58(17) . . ?
C29 C24 P2 118.10(18) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
C30 P3 C36 100.77(10) . . ?
C30 P3 C5 104.34(10) . . ?
C36 P3 C5 102.61(9) . . ?
C30 P3 Cu1 111.05(7) . . ?
C36 P3 Cu1 129.52(7) . . ?
C5 P3 Cu1 105.96(7) . . ?
C35 C30 C31 119.1(2) . . ?
C35 C30 P3 123.20(16) . . ?
C31 C30 P3 117.72(18) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C30 C35 C34 120.2(2) . . ?
C30 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C37 C36 C41 118.7(2) . . ?
C37 C36 P3 118.28(15) . . ?
C41 C36 P3 123.01(17) . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C36 119.8(2) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?
C48 P4 C42 103.25(19) . . ?
C48 P4 C48A 21.86(19) . . ?
C42 P4 C48A 104.58(18) . . ?
C48 P4 Cu1 126.30(15) . . ?
C42 P4 Cu1 121.11(9) . . ?
C48A P4 Cu1 110.91(14) . . ?
C48 P4 H4XA 93.3 . . ?
C42 P4 H4XA 103.3 . . ?
C48A P4 H4XA 113.7 . . ?
Cu1 P4 H4XA 103.3 . . ?
C43 C42 C47 110.6(2) . . ?
C43 C42 P4 110.78(16) . . ?
C47 C42 P4 111.11(18) . . ?
C43 C42 H42A 108.1 . . ?
C47 C42 H42A 108.1 . . ?
P4 C42 H42A 108.1 . . ?
C42 C43 C44 112.0(2) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 110.5(3) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 109.9(3) . . ?
C46 C45 H45A 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 C47 110.7(2) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C42 110.8(2) . . ?
C46 C47 H47A 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C53 C48 C49 121.5(5) . . ?
C53 C48 P4 132.1(4) . . ?
C49 C48 P4 106.3(4) . . ?
C53 C48 H48A 90.5 . . ?
C49 C48 H48A 90.5 . . ?
P4 C48 H48A 90.5 . . ?
C48 C49 C50 108.8(5) . . ?
C48 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C49 125.3(5) . . ?
C51 C50 H50A 106.0 . . ?
C49 C50 H50A 106.0 . . ?
C51 C50 H50B 106.0 . . ?
C49 C50 H50B 106.0 . . ?
H50A C50 H50B 106.3 . . ?
C50 C51 C52 117.2(6) . . ?
C50 C51 H51A 108.0 . . ?
C52 C51 H51A 108.0 . . ?
C50 C51 H51B 108.0 . . ?
C52 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C53 C52 C51 110.0(6) . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C48 C53 C52 128.3(5) . . ?
C48 C53 H53A 105.2 . . ?
C52 C53 H53A 105.2 . . ?
C48 C53 H53B 105.2 . . ?
C52 C53 H53B 105.2 . . ?
H53A C53 H53B 105.9 . . ?
C53A C48A C49A 119.3(6) . . ?
C53A C48A P4 131.3(5) . . ?
C49A C48A P4 109.5(4) . . ?
C53A C48A H48B 90.1 . . ?
C49A C48A H48B 90.1 . . ?
P4 C48A H48B 90.1 . . ?
C48A C49A C50A 110.4(6) . . ?
C48A C49A H49C 109.6 . . ?
C50A C49A H49C 109.6 . . ?
C48A C49A H49D 109.6 . . ?
C50A C49A H49D 109.6 . . ?
H49C C49A H49D 108.1 . . ?
C51A C50A C49A 125.5(7) . . ?
C51A C50A H50C 105.9 . . ?
C49A C50A H50C 105.9 . . ?
C51A C50A H50D 105.9 . . ?
C49A C50A H50D 105.9 . . ?
H50C C50A H50D 106.3 . . ?
C50A C51A C52A 126.7(7) . . ?
C50A C51A H51C 105.6 . . ?
C52A C51A H51C 105.6 . . ?
C50A C51A H51D 105.6 . . ?
C52A C51A H51D 105.6 . . ?
H51C C51A H51D 106.1 . . ?
C51A C52A C53A 109.8(5) . . ?
C51A C52A H52C 109.7 . . ?
C53A C52A H52C 109.7 . . ?
C51A C52A H52D 109.7 . . ?
C53A C52A H52D 109.7 . . ?
H52C C52A H52D 108.2 . . ?
C48A C53A C52A 120.6(6) . . ?
C48A C53A H53C 107.2 . . ?
C52A C53A H53C 107.2 . . ?
C48A C53A H53D 107.2 . . ?
C52A C53A H53D 107.2 . . ?
H53C C53A H53D 106.8 . . ?
F6 P5 F4 92.2(2) . . ?
F6 P5 F3 173.6(2) . . ?
F4 P5 F3 86.0(2) . . ?
F6 P5 F1 90.1(2) . . ?
F4 P5 F1 177.45(19) . . ?
F3 P5 F1 91.83(17) . . ?
F6 P5 F2 93.3(2) . . ?
F4 P5 F2 88.58(18) . . ?
F3 P5 F2 92.79(16) . . ?
F1 P5 F2 90.21(14) . . ?
F6 P5 F5 88.0(2) . . ?
F4 P5 F5 92.15(18) . . ?
F3 P5 F5 85.92(15) . . ?
F1 P5 F5 89.01(13) . . ?
F2 P5 F5 178.47(18) . . ?
C4S O1 C1S 111.4(4) . . ?
O1 C1S C2S 106.4(5) . . ?
O1 C1S H1SA 110.4 . . ?
C2S C1S H1SA 110.4 . . ?
O1 C1S H1SB 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
H1SA C1S H1SB 108.6 . . ?
C3S C2S C1S 103.5(5) . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.0 . . ?
C2S C3S C4S 106.3(6) . . ?
C2S C3S H3SA 110.5 . . ?
C4S C3S H3SA 110.5 . . ?
C2S C3S H3SB 110.5 . . ?
C4S C3S H3SB 110.5 . . ?
H3SA C3S H3SB 108.7 . . ?
O1 C4S C3S 103.0(5) . . ?
O1 C4S H4SA 111.2 . . ?
C3S C4S H4SA 111.2 . . ?
O1 C4S H4SB 111.2 . . ?
C3S C4S H4SB 111.2 . . ?
H4SA C4S H4SB 109.1 . . ?
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 P4 2.2531(6) . ?
Cu1 P1 2.2914(6) . ?
Cu1 P2 2.3040(6) . ?
Cu1 P3 2.3367(6) . ?
C1 C2 1.539(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.550(3) . ?
C2 C4 1.555(3) . ?
C2 C3 1.555(3) . ?
C3 P1 1.837(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P2 1.860(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P3 1.849(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
P1 C12 1.827(2) . ?
P1 C6 1.827(2) . ?
C6 C11 1.385(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.391(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.366(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(3) . ?
C12 C17 1.402(3) . ?
C13 C14 1.393(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
P2 C24 1.825(2) . ?
P2 C18 1.830(2) . ?
C18 C23 1.387(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.386(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.372(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C29 1.395(3) . ?
C25 C26 1.385(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.368(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
P3 C30 1.827(2) . ?
P3 C36 1.833(2) . ?
C30 C35 1.388(3) . ?
C30 C31 1.398(3) . ?
C31 C32 1.383(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.383(3) . ?
C36 C41 1.398(3) . ?
C37 C38 1.386(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
P4 C48 1.832(5) . ?
P4 C42 1.837(3) . ?
P4 C48A 1.928(5) . ?
P4 H4XA 1.4000 . ?
C42 C43 1.507(4) . ?
C42 C47 1.539(3) . ?
C42 H42A 1.0000 . ?
C43 C44 1.525(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.532(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.529(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.297(8) . ?
C48 C49 1.486(8) . ?
C48 H48A 1.0000 . ?
C49 C50 1.582(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.425(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.526(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.523(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C48A C53A 1.119(8) . ?
C48A C49A 1.551(8) . ?
C48A H48B 1.0000 . ?
C49A C50A 1.562(9) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A C51A 0.870(8) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.521(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.562(9) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
P5 F6 1.542(3) . ?
P5 F4 1.554(3) . ?
P5 F3 1.564(3) . ?
P5 F1 1.564(2) . ?
P5 F2 1.566(2) . ?
P5 F5 1.615(2) . ?
O1 C4S 1.413(7) . ?
O1 C1S 1.457(6) . ?
C1S C2S 1.484(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.466(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.532(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
