#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316390.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_4316390
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 H51 Cu F6 P4'
_chemical_formula_weight         1037.40
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.713(3)
_cell_length_b                   10.2867(10)
_cell_length_c                   16.8039(17)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.32
_cell_volume                     4963.2(9)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37309
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                6554
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100816u_si_003_10.cif
_cod_data_source_block           glu317
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        4963.3(9)
_cod_database_code               4316390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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 0.881384(18) 0.82862(5) 0.83890(4) 0.01758(12) Uani 1 1 d . . .
P1 P 0.84479(7) 0.63579(14) 0.85283(10) 0.0639(6) Uani 1 1 d . . .
P2 P 0.89446(4) 0.92244(12) 0.71800(8) 0.0179(3) Uani 1 1 d . . .
P3 P 0.91058(4) 0.92229(12) 0.95208(8) 0.0200(3) Uani 1 1 d . . .
P4 P 0.88969(5) 0.66795(14) 1.41700(8) 0.0313(4) Uani 1 1 d . . .
F1 F 0.88675(13) 0.5322(3) 1.4600(2) 0.0596(11) Uani 1 1 d . . .
F2 F 0.89237(12) 0.8061(3) 1.37244(19) 0.0483(10) Uani 1 1 d . . .
F3 F 0.86063(10) 0.7344(3) 1.48767(17) 0.0350(8) Uani 1 1 d . . .
F4 F 0.93672(11) 0.7051(4) 1.4622(2) 0.0602(12) Uani 1 1 d . . .
F5 F 0.91992(11) 0.6042(3) 1.3474(2) 0.0497(10) Uani 1 1 d . . .
F6 F 0.84250(11) 0.6370(3) 1.3707(2) 0.0464(10) Uani 1 1 d . . .
C1 C 0.83551(19) 0.5369(4) 0.7633(3) 0.0278(14) Uani 1 1 d . . .
C2 C 0.83092(19) 0.5973(5) 0.6908(3) 0.0353(15) Uani 1 1 d . . .
H2A H 0.8344 0.6889 0.6873 0.042 Uiso 1 1 calc R . .
C3 C 0.82122(17) 0.5263(5) 0.6225(3) 0.0281(14) Uani 1 1 d . . .
H3A H 0.8181 0.5689 0.5726 0.034 Uiso 1 1 calc R . .
C4 C 0.81619(18) 0.3923(5) 0.6281(3) 0.0310(15) Uani 1 1 d . . .
H4A H 0.8098 0.3420 0.5819 0.037 Uiso 1 1 calc R . .
C5 C 0.82052(17) 0.3329(5) 0.7014(4) 0.0345(15) Uani 1 1 d . . .
H5A H 0.8167 0.2414 0.7050 0.041 Uiso 1 1 calc R . .
C6 C 0.83015(19) 0.4025(5) 0.7696(4) 0.0331(15) Uani 1 1 d . . .
H6A H 0.8331 0.3600 0.8195 0.040 Uiso 1 1 calc R . .
C7 C 0.8869(2) 0.5265(6) 0.9264(5) 0.061(2) Uani 1 1 d . . .
C8 C 0.9226(2) 0.4613(5) 0.8911(4) 0.0399(17) Uani 1 1 d . . .
H8A H 0.9229 0.4533 0.8348 0.048 Uiso 1 1 calc R . .
C9 C 0.95806(18) 0.4068(5) 0.9339(3) 0.0274(14) Uani 1 1 d . . .
H9A H 0.9827 0.3628 0.9074 0.033 Uiso 1 1 calc R . .
C10 C 0.9579(2) 0.4163(5) 1.0164(4) 0.0385(16) Uani 1 1 d . . .
H10A H 0.9828 0.3809 1.0469 0.046 Uiso 1 1 calc R . .
C11 C 0.9209(3) 0.4783(5) 1.0534(4) 0.055(2) Uani 1 1 d . . .
H11A H 0.9193 0.4823 1.1098 0.066 Uiso 1 1 calc R . .
C12 C 0.8864(2) 0.5342(6) 1.0076(5) 0.064(2) Uani 1 1 d . . .
H12A H 0.8617 0.5791 1.0331 0.077 Uiso 1 1 calc R . .
C13 C 0.7975(4) 0.6059(9) 0.9107(5) 0.129(4) Uani 1 1 d . . .
H13A H 0.7917 0.5115 0.9162 0.155 Uiso 1 1 calc R . .
H13B H 0.8009 0.6450 0.9642 0.155 Uiso 1 1 calc R . .
C14 C 0.75707(11) 0.6763(3) 0.8601(2) 0.0541(19) Uani 1 1 d G . .
C15 C 0.73128(14) 0.5996(4) 0.8082(3) 0.052(2) Uani 1 1 d G . .
H15 H 0.7419 0.5149 0.7948 0.063 Uiso 1 1 calc R . .
C16 C 0.69002(16) 0.6468(5) 0.7760(4) 0.194(6) Uani 1 1 d G . .
H16 H 0.6724 0.5944 0.7406 0.232 Uiso 1 1 calc R . .
C17 C 0.67455(14) 0.7707(5) 0.7957(4) 0.300(14) Uani 1 1 d G . .
H17 H 0.6464 0.8030 0.7737 0.360 Uiso 1 1 calc R . .
C18 C 0.70034(16) 0.8475(4) 0.8476(4) 0.170(4) Uani 1 1 d G . .
H18 H 0.6898 0.9322 0.8611 0.204 Uiso 1 1 calc R . .
C19 C 0.74160(16) 0.8003(4) 0.8798(3) 0.070(2) Uani 1 1 d G . .
H19 H 0.7592 0.8527 0.9153 0.084 Uiso 1 1 calc R . .
C20 C 0.92954(15) 1.0726(4) 0.7203(3) 0.0177(11) Uani 1 1 d . . .
C21 C 0.92190(17) 1.1773(5) 0.6716(3) 0.0243(13) Uani 1 1 d . . .
H21A H 0.8966 1.1769 0.6352 0.029 Uiso 1 1 calc R . .
C22 C 0.9514(2) 1.2838(5) 0.6758(3) 0.0310(14) Uani 1 1 d . . .
H22A H 0.9455 1.3575 0.6432 0.037 Uiso 1 1 calc R . .
C23 C 0.98887(18) 1.2844(5) 0.7264(3) 0.0337(15) Uani 1 1 d . . .
H23A H 1.0090 1.3577 0.7281 0.040 Uiso 1 1 calc R . .
C24 C 0.99756(18) 1.1780(5) 0.7750(3) 0.0284(14) Uani 1 1 d . . .
H24A H 1.0239 1.1769 0.8093 0.034 Uiso 1 1 calc R . .
C25 C 0.96727(16) 1.0741(5) 0.7728(3) 0.0206(12) Uani 1 1 d . . .
H25A H 0.9722 1.0024 0.8074 0.025 Uiso 1 1 calc R . .
C26 C 0.83971(17) 0.9654(4) 0.6688(3) 0.0194(12) Uani 1 1 d . . .
C27 C 0.79903(16) 0.9678(5) 0.7136(3) 0.0231(12) Uani 1 1 d . . .
H27A H 0.8003 0.9443 0.7682 0.028 Uiso 1 1 calc R . .
C28 C 0.75671(16) 1.0035(5) 0.6808(3) 0.0269(14) Uani 1 1 d . . .
H28A H 0.7293 1.0057 0.7124 0.032 Uiso 1 1 calc R . .
C29 C 0.75529(19) 1.0360(5) 0.6007(4) 0.0339(15) Uani 1 1 d . . .
H29A H 0.7266 1.0623 0.5778 0.041 Uiso 1 1 calc R . .
C30 C 0.79401(19) 1.0310(5) 0.5544(3) 0.0332(15) Uani 1 1 d . . .
H30A H 0.7920 1.0519 0.4994 0.040 Uiso 1 1 calc R . .
C31 C 0.83662(19) 0.9953(5) 0.5873(3) 0.0280(14) Uani 1 1 d . . .
H31A H 0.8636 0.9912 0.5547 0.034 Uiso 1 1 calc R . .
C32 C 0.92690(17) 0.8269(5) 0.6434(3) 0.0262(13) Uani 1 1 d . . .
H32A H 0.9082 0.7507 0.6270 0.031 Uiso 1 1 calc R . .
H32B H 0.9327 0.8809 0.5957 0.031 Uiso 1 1 calc R . .
C33 C 0.97232(17) 0.7821(5) 0.6776(3) 0.0257(13) Uani 1 1 d . . .
C34 C 1.01270(18) 0.8515(5) 0.6653(3) 0.0291(14) Uani 1 1 d . . .
H34A H 1.0122 0.9249 0.6310 0.035 Uiso 1 1 calc R . .
C35 C 1.0540(2) 0.8159(7) 0.7020(4) 0.0492(19) Uani 1 1 d . . .
H35A H 1.0818 0.8642 0.6936 0.059 Uiso 1 1 calc R . .
C36 C 1.0537(2) 0.7056(7) 0.7525(4) 0.055(2) Uani 1 1 d . . .
H36A H 1.0815 0.6795 0.7784 0.066 Uiso 1 1 calc R . .
C37 C 1.0146(2) 0.6382(6) 0.7640(4) 0.0427(17) Uani 1 1 d . . .
H37A H 1.0152 0.5642 0.7978 0.051 Uiso 1 1 calc R . .
C38 C 0.9739(2) 0.6729(5) 0.7283(3) 0.0344(15) Uani 1 1 d . . .
H38A H 0.9465 0.6235 0.7375 0.041 Uiso 1 1 calc R . .
C39 C 0.97234(16) 0.8870(4) 0.9605(3) 0.0186(12) Uani 1 1 d . . .
C40 C 1.00658(17) 0.9804(5) 0.9578(3) 0.0244(13) Uani 1 1 d . . .
H40A H 0.9981 1.0697 0.9574 0.029 Uiso 1 1 calc R . .
C41 C 1.05373(17) 0.9456(5) 0.9558(3) 0.0292(14) Uani 1 1 d . . .
H41A H 1.0771 1.0108 0.9521 0.035 Uiso 1 1 calc R . .
C42 C 1.06611(18) 0.8162(5) 0.9592(3) 0.0296(14) Uani 1 1 d . . .
H42A H 1.0981 0.7924 0.9584 0.035 Uiso 1 1 calc R . .
C43 C 1.03246(17) 0.7214(5) 0.9636(3) 0.0274(13) Uani 1 1 d . . .
H43A H 1.0414 0.6327 0.9669 0.033 Uiso 1 1 calc R . .
C44 C 0.98539(18) 0.7544(5) 0.9634(3) 0.0272(13) Uani 1 1 d . . .
H44A H 0.9623 0.6885 0.9653 0.033 Uiso 1 1 calc R . .
C45 C 0.88507(17) 0.8706(4) 1.0465(3) 0.0211(12) Uani 1 1 d . . .
C46 C 0.91066(17) 0.8335(5) 1.1119(3) 0.0250(13) Uani 1 1 d . . .
H46A H 0.9437 0.8340 1.1092 0.030 Uiso 1 1 calc R . .
C47 C 0.8888(2) 0.7957(5) 1.1812(3) 0.0357(16) Uani 1 1 d . . .
H47A H 0.9069 0.7700 1.2259 0.043 Uiso 1 1 calc R . .
C48 C 0.84062(19) 0.7950(5) 1.1859(3) 0.0340(15) Uani 1 1 d . . .
H48A H 0.8257 0.7689 1.2337 0.041 Uiso 1 1 calc R . .
C49 C 0.81452(19) 0.8318(5) 1.1217(3) 0.0336(15) Uani 1 1 d . . .
H49A H 0.7815 0.8321 1.1251 0.040 Uiso 1 1 calc R . .
C50 C 0.83633(18) 0.8686(5) 1.0516(3) 0.0273(14) Uani 1 1 d . . .
H50A H 0.8181 0.8927 1.0067 0.033 Uiso 1 1 calc R . .
C51 C 0.90621(16) 1.1012(4) 0.9595(3) 0.0192(12) Uani 1 1 d . . .
H51A H 0.9228 1.1311 1.0077 0.023 Uiso 1 1 calc R . .
H51B H 0.9214 1.1413 0.9126 0.023 Uiso 1 1 calc R . .
C52 C 0.85604(18) 1.1450(4) 0.9634(3) 0.0241(13) Uani 1 1 d . . .
C53 C 0.82761(17) 1.1338(5) 0.8967(3) 0.0244(13) Uani 1 1 d . . .
H53A H 0.8400 1.1040 0.8475 0.029 Uiso 1 1 calc R . .
C54 C 0.78068(18) 1.1671(5) 0.9028(3) 0.0300(14) Uani 1 1 d . . .
H54A H 0.7613 1.1577 0.8574 0.036 Uiso 1 1 calc R . .
C55 C 0.76158(19) 1.2129(5) 0.9719(4) 0.0349(16) Uani 1 1 d . . .
H55A H 0.7297 1.2371 0.9744 0.042 Uiso 1 1 calc R . .
C56 C 0.7901(2) 1.2229(5) 1.0383(4) 0.0410(17) Uani 1 1 d . . .
H56A H 0.7772 1.2523 1.0872 0.049 Uiso 1 1 calc R . .
C57 C 0.83774(18) 1.1901(5) 1.0345(3) 0.0286(14) Uani 1 1 d . . .
H57A H 0.8570 1.1988 1.0801 0.034 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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
P1 Cu1 P2 122.76(6) . . ?
P1 Cu1 P3 117.00(6) . . ?
P2 Cu1 P3 120.09(5) . . ?
C13 P1 C1 104.7(3) . . ?
C13 P1 C7 91.5(4) . . ?
C1 P1 C7 105.9(3) . . ?
C13 P1 Cu1 126.2(3) . . ?
C1 P1 Cu1 118.03(17) . . ?
C7 P1 Cu1 105.6(2) . . ?
C26 P2 C20 106.0(2) . . ?
C26 P2 C32 104.8(2) . . ?
C20 P2 C32 100.7(2) . . ?
C26 P2 Cu1 111.31(16) . . ?
C20 P2 Cu1 115.18(16) . . ?
C32 P2 Cu1 117.59(17) . . ?
C39 P3 C45 105.4(2) . . ?
C39 P3 C51 105.1(2) . . ?
C45 P3 C51 101.8(2) . . ?
C39 P3 Cu1 109.77(16) . . ?
C45 P3 Cu1 116.86(16) . . ?
C51 P3 Cu1 116.72(17) . . ?
F1 P4 F6 90.1(2) . . ?
F1 P4 F4 92.2(2) . . ?
F6 P4 F4 177.6(2) . . ?
F1 P4 F5 90.07(19) . . ?
F6 P4 F5 91.28(19) . . ?
F4 P4 F5 89.2(2) . . ?
F1 P4 F3 90.58(19) . . ?
F6 P4 F3 90.26(18) . . ?
F4 P4 F3 89.20(19) . . ?
F5 P4 F3 178.3(2) . . ?
F1 P4 F2 179.5(2) . . ?
F6 P4 F2 89.40(19) . . ?
F4 P4 F2 88.2(2) . . ?
F5 P4 F2 89.78(18) . . ?
F3 P4 F2 89.59(18) . . ?
C2 C1 C6 120.3(5) . . ?
C2 C1 P1 119.3(4) . . ?
C6 C1 P1 120.3(4) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 H6A 120.8 . . ?
C1 C6 H6A 120.8 . . ?
C8 C7 C12 118.2(6) . . ?
C8 C7 P1 116.7(6) . . ?
C12 C7 P1 124.1(5) . . ?
C7 C8 C9 122.2(6) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C7 C12 C11 121.7(6) . . ?
C7 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C14 C13 P1 101.1(5) . . ?
C14 C13 H13A 111.6 . . ?
P1 C13 H13A 111.6 . . ?
C14 C13 H13B 111.5 . . ?
P1 C13 H13B 111.6 . . ?
H13A C13 H13B 109.4 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C13 117.4(4) . . ?
C19 C14 C13 121.1(4) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 C25 119.5(4) . . ?
C21 C20 P2 123.9(4) . . ?
C25 C20 P2 116.5(4) . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C27 C26 C31 118.1(5) . . ?
C27 C26 P2 118.8(4) . . ?
C31 C26 P2 123.2(4) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 118.4(5) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 121.6(5) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C26 120.0(5) . . ?
C30 C31 H31A 120.0 . . ?
C26 C31 H31A 120.0 . . ?
C33 C32 P2 110.0(4) . . ?
C33 C32 H32A 109.7 . . ?
P2 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
P2 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C38 118.5(5) . . ?
C34 C33 C32 121.0(5) . . ?
C38 C33 C32 120.3(5) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C36 118.2(6) . . ?
C34 C35 H35A 120.9 . . ?
C36 C35 H35A 120.9 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 121.5(6) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C37 C38 C33 120.2(5) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C40 C39 C44 119.0(4) . . ?
C40 C39 P3 123.8(4) . . ?
C44 C39 P3 117.0(3) . . ?
C39 C40 C41 120.9(5) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 119.4(5) . . ?
C43 C44 H44A 120.3 . . ?
C39 C44 H44A 120.3 . . ?
C46 C45 C50 118.7(5) . . ?
C46 C45 P3 124.1(4) . . ?
C50 C45 P3 117.2(4) . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C48 120.2(5) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
C49 C50 C45 120.4(5) . . ?
C49 C50 H50A 119.8 . . ?
C45 C50 H50A 119.8 . . ?
C52 C51 P3 111.4(3) . . ?
C52 C51 H51A 109.4 . . ?
P3 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
P3 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C57 C52 C53 120.0(5) . . ?
C57 C52 C51 120.0(5) . . ?
C53 C52 C51 119.9(4) . . ?
C52 C53 C54 119.1(5) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C55 C54 C53 122.4(5) . . ?
C55 C54 H54A 118.8 . . ?
C53 C54 H54A 118.8 . . ?
C54 C55 C56 118.1(5) . . ?
C54 C55 H55A 120.9 . . ?
C56 C55 H55A 120.9 . . ?
C55 C56 C57 121.2(5) . . ?
C55 C56 H56A 119.4 . . ?
C57 C56 H56A 119.4 . . ?
C52 C57 C56 119.2(5) . . ?
C52 C57 H57A 120.4 . . ?
C56 C57 H57A 120.4 . . ?
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 P1 2.2568(16) . ?
Cu1 P2 2.2803(14) . ?
Cu1 P3 2.2909(15) . ?
P1 C13 1.698(9) . ?
P1 C1 1.836(5) . ?
P1 C7 2.063(7) . ?
P2 C26 1.831(5) . ?
P2 C20 1.844(5) . ?
P2 C32 1.846(5) . ?
P3 C39 1.816(5) . ?
P3 C45 1.827(5) . ?
P3 C51 1.849(5) . ?
P4 F1 1.575(4) . ?
P4 F6 1.595(3) . ?
P4 F4 1.596(4) . ?
P4 F5 1.597(4) . ?
P4 F3 1.604(3) . ?
P4 F2 1.609(3) . ?
C1 C2 1.375(8) . ?
C1 C6 1.395(7) . ?
C2 C3 1.388(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(8) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(9) . ?
C7 C12 1.366(11) . ?
C8 C9 1.366(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.612(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.371(7) . ?
C20 C25 1.397(7) . ?
C21 C22 1.386(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(7) . ?
C26 C31 1.406(7) . ?
C27 C28 1.384(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.359(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(7) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.498(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.377(7) . ?
C33 C38 1.410(7) . ?
C34 C35 1.386(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.416(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.333(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.361(8) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(6) . ?
C39 C44 1.415(7) . ?
C40 C41 1.401(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.379(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.375(7) . ?
C45 C50 1.402(7) . ?
C46 C47 1.379(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.387(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.366(8) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(8) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.511(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.384(7) . ?
C52 C53 1.392(7) . ?
C53 C54 1.394(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.368(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.412(8) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337286
