#------------------------------------------------------------------------------
#$Date: 2022-10-25 02:08:58 +0300 (Tue, 25 Oct 2022) $
#$Revision: 278756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711532.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_7711532
loop_
_publ_author_name
'Maser, Leon'
'Vogt, Matthias'
'Langer, Robert'
_publ_section_title
;
 Cationic ligands between σ-donation and hydrogen-bridge-bond-
 stabilisation of ancillary ligands in coinage metal complexes with
 protonated carbodiphosphoranes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02338E
_journal_year                    2022
_chemical_formula_moiety         'C51 H45 Br Cu P4, F6 P, 1.394(C H2 Cl2)'
_chemical_formula_sum            'C52.39 H47.79 Br Cl2.79 Cu F6 P5'
_chemical_formula_weight         1188.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.849(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.897(2)
_cell_length_b                   11.8212(7)
_cell_length_c                   38.426(3)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      25.335
_cell_measurement_theta_min      1.98
_cell_volume                     10442.4(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1688
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            47825
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         2.699
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       plank
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1070P)²+82.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9272
_reflns_number_total             13794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02338e2.cif
_cod_data_source_block           i2t2122_pl
_cod_database_code               7711532
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.565
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl4) = Uanis(C51)
3. Others
 Fixed Sof: Cl1(0.8936) Cl3(0.8936) C38(0.8936) H38A(0.8936) H38B(0.8936)
 Cl2(0.5) Cl4(0.5) C51(0.5) H51A(0.5) H51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C38(H38A,H38B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C53(H53), C54(H54)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.42589(3) -0.56823(5) -0.69709(2) 0.03867(18) Uani 1 1 d . . . . .
Cu2 Cu -0.34950(3) -0.46756(6) -0.65446(2) 0.02648(17) Uani 1 1 d . . . . .
P2 P -0.33714(6) -0.20410(11) -0.66989(3) 0.0234(3) Uani 1 1 d . . . . .
P3 P -0.38335(6) -0.27498(11) -0.60482(3) 0.0223(3) Uani 1 1 d . . . . .
P4 P -0.32993(6) -0.50577(11) -0.59439(3) 0.0229(3) Uani 1 1 d . . . . .
P5 P -0.27032(7) -0.41434(12) -0.67198(4) 0.0256(3) Uani 1 1 d . . . . .
C1 C -0.3703(4) 0.1340(5) -0.6694(2) 0.0472(18) Uani 1 1 d . . . . .
H1 H -0.399983 0.184207 -0.682090 0.057 Uiso 1 1 calc R U . . .
C2 C -0.3061(4) -0.4628(9) -0.7814(2) 0.059(2) Uani 1 1 d . . . . .
H2 H -0.333997 -0.503845 -0.799310 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2651(4) -0.4001(8) -0.79110(19) 0.059(2) Uani 1 1 d . . . . .
H3 H -0.264987 -0.396427 -0.815775 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3664(3) -0.1432(6) -0.77725(17) 0.0431(16) Uani 1 1 d . . . . .
H4 H -0.350699 -0.094720 -0.791921 0.052 Uiso 1 1 calc R U . . .
C5 C -0.3680(2) -0.2113(4) -0.71839(13) 0.0246(10) Uani 1 1 d . . . . .
C6 C -0.2642(3) -0.2629(5) -0.65884(15) 0.0286(11) Uani 1 1 d . . . . .
H6A H -0.245374 -0.255357 -0.632585 0.034 Uiso 1 1 calc R U . . .
H6B H -0.240333 -0.221994 -0.672142 0.034 Uiso 1 1 calc R U . . .
C7 C -0.3272(2) -0.3608(4) -0.57575(14) 0.0251(10) Uani 1 1 d . . . . .
H7A H -0.332914 -0.363704 -0.551193 0.030 Uiso 1 1 calc R U . . .
H7B H -0.288643 -0.326825 -0.573868 0.030 Uiso 1 1 calc R U . . .
C8 C -0.4531(2) -0.3288(4) -0.60223(15) 0.0268(10) Uani 1 1 d . . . . .
C9 C -0.3817(3) -0.2852(4) -0.65006(13) 0.0254(10) Uani 1 1 d . . . . .
H9 H -0.422521 -0.279359 -0.665741 0.030 Uiso 1 1 calc R U . . .
C10 C -0.3767(3) -0.5718(5) -0.53801(16) 0.0337(12) Uani 1 1 d . . . . .
H10 H -0.342878 -0.538914 -0.522274 0.040 Uiso 1 1 calc R U . . .
C11 C -0.2669(3) -0.4101(5) -0.71920(15) 0.0306(12) Uani 1 1 d . . . . .
C12 C -0.2244(4) -0.3424(8) -0.7656(2) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.196116 -0.298455 -0.772769 0.073 Uiso 1 1 calc R U . . .
C13 C -0.3737(3) 0.0195(5) -0.67806(18) 0.0369(13) Uani 1 1 d . . . . .
H13 H -0.405619 -0.008530 -0.696603 0.044 Uiso 1 1 calc R U . . .
C14 C -0.3442(3) -0.1410(5) -0.74006(16) 0.0372(14) Uani 1 1 d . . . . .
H14 H -0.312772 -0.091955 -0.729192 0.045 Uiso 1 1 calc R U . . .
C15 C -0.3832(3) -0.5748(4) -0.57526(15) 0.0279(11) Uani 1 1 d . . . . .
C16 C -0.2596(2) -0.5642(5) -0.56820(13) 0.0253(10) Uani 1 1 d . . . . .
C17 C -0.0962(3) -0.5902(7) -0.61687(19) 0.0481(18) Uani 1 1 d . . . . .
H17 H -0.060715 -0.628407 -0.606173 0.058 Uiso 1 1 calc R U . . .
C18 C -0.4324(3) -0.6257(5) -0.59812(18) 0.0335(12) Uani 1 1 d . . . . .
H18 H -0.436468 -0.629867 -0.623380 0.040 Uiso 1 1 calc R U . . .
C19 C -0.4194(3) -0.6168(6) -0.5240(2) 0.0430(16) Uani 1 1 d . . . . .
H19 H -0.414963 -0.613667 -0.498733 0.052 Uiso 1 1 calc R U . . .
C20 C -0.2039(3) -0.7268(6) -0.54055(19) 0.0424(15) Uani 1 1 d . . . . .
H20 H -0.202287 -0.803493 -0.532900 0.051 Uiso 1 1 calc R U . . .
C21 C -0.3767(3) -0.1348(4) -0.58559(15) 0.0284(11) Uani 1 1 d . . . . .
C22 C -0.2817(4) 0.1015(6) -0.62346(19) 0.0439(16) Uani 1 1 d . . . . .
H22 H -0.250650 0.129955 -0.604392 0.053 Uiso 1 1 calc R U . . .
C23 C -0.3298(3) -0.0546(4) -0.65928(15) 0.0293(11) Uani 1 1 d . . . . .
C24 C -0.4123(3) -0.2869(5) -0.73397(15) 0.0316(12) Uani 1 1 d . . . . .
H24 H -0.427350 -0.336606 -0.719342 0.038 Uiso 1 1 calc R U . . .
C25 C -0.4941(3) -0.3755(5) -0.63085(18) 0.0355(12) Uani 1 1 d . . . . .
H25 H -0.486853 -0.380855 -0.653905 0.043 Uiso 1 1 calc R U . . .
C26 C -0.0974(3) -0.4740(8) -0.6193(2) 0.0519(18) Uani 1 1 d . . . . .
H26 H -0.062425 -0.432627 -0.610011 0.062 Uiso 1 1 calc R U . . .
C27 C -0.4113(3) -0.2158(7) -0.79308(18) 0.0464(16) Uani 1 1 d . . . . .
H27 H -0.426723 -0.216507 -0.818631 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1558(3) -0.5507(6) -0.54523(17) 0.0361(13) Uani 1 1 d . . . . .
H28 H -0.121271 -0.506826 -0.540776 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1989(3) -0.5943(6) -0.64604(18) 0.0379(13) Uani 1 1 d . . . . .
H29 H -0.233707 -0.636254 -0.655095 0.045 Uiso 1 1 calc R U . . .
C30 C -0.4185(3) -0.0555(5) -0.60307(17) 0.0338(12) Uani 1 1 d . . . . .
H30 H -0.447971 -0.076825 -0.624119 0.041 Uiso 1 1 calc R U . . .
C31 C -0.4753(3) -0.6702(6) -0.5840(2) 0.0444(16) Uani 1 1 d . . . . .
H31 H -0.509267 -0.703289 -0.599448 0.053 Uiso 1 1 calc R U . . .
C32 C -0.4172(3) 0.0534(5) -0.5899(2) 0.0405(15) Uani 1 1 d . . . . .
H32 H -0.445889 0.106583 -0.601778 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2000(3) -0.4759(5) -0.64880(15) 0.0302(11) Uani 1 1 d . . . . .
C34 C -0.1528(3) -0.6630(6) -0.53489(18) 0.0404(14) Uani 1 1 d . . . . .
H34 H -0.116161 -0.696905 -0.523971 0.049 Uiso 1 1 calc R U . . .
C35 C -0.5143(4) -0.3661(7) -0.5632(2) 0.0519(19) Uani 1 1 d . . . . .
H35 H -0.520728 -0.365223 -0.539861 0.062 Uiso 1 1 calc R U . . .
C36 C -0.2092(3) -0.5020(5) -0.56212(16) 0.0313(11) Uani 1 1 d . . . . .
H36 H -0.210870 -0.425095 -0.569533 0.038 Uiso 1 1 calc R U . . .
C37 C -0.4343(3) -0.2882(7) -0.77183(16) 0.0422(15) Uani 1 1 d . . . . .
H37 H -0.464859 -0.338666 -0.782985 0.051 Uiso 1 1 calc R U . . .
C39 C -0.3240(4) 0.1747(5) -0.6426(2) 0.0476(19) Uani 1 1 d . . . . .
H39 H -0.321198 0.253311 -0.637277 0.057 Uiso 1 1 calc R U . . .
C40 C -0.5565(3) -0.4086(6) -0.5921(2) 0.0463(17) Uani 1 1 d . . . . .
H40 H -0.592543 -0.433631 -0.588990 0.056 Uiso 1 1 calc R U . . .
C41 C -0.2838(3) -0.0128(5) -0.63169(17) 0.0366(13) Uani 1 1 d . . . . .
H41 H -0.254159 -0.062345 -0.618611 0.044 Uiso 1 1 calc R U . . .
C42 C -0.4675(3) -0.6654(6) -0.5461(2) 0.0460(18) Uani 1 1 d . . . . .
H42 H -0.496346 -0.696531 -0.536086 0.055 Uiso 1 1 calc R U . . .
C43 C -0.4629(3) -0.3248(6) -0.56779(19) 0.0417(15) Uani 1 1 d . . . . .
H43 H -0.434265 -0.293785 -0.547854 0.050 Uiso 1 1 calc R U . . .
C44 C -0.3334(3) -0.1031(5) -0.55534(16) 0.0346(12) Uani 1 1 d . . . . .
H44 H -0.304493 -0.156085 -0.543565 0.041 Uiso 1 1 calc R U . . .
C45 C -0.5461(3) -0.4147(6) -0.6260(2) 0.0443(16) Uani 1 1 d . . . . .
H45 H -0.574800 -0.445915 -0.645886 0.053 Uiso 1 1 calc R U . . .
C46 C -0.3078(4) -0.4676(7) -0.74512(18) 0.0473(17) Uani 1 1 d . . . . .
H46 H -0.336996 -0.510544 -0.738630 0.057 Uiso 1 1 calc R U . . .
C47 C -0.2565(3) -0.6775(5) -0.55727(17) 0.0361(13) Uani 1 1 d . . . . .
H47 H -0.291204 -0.720824 -0.561462 0.043 Uiso 1 1 calc R U . . .
C48 C -0.3322(3) 0.0070(5) -0.54212(19) 0.0419(15) Uani 1 1 d . . . . .
H48 H -0.302667 0.028357 -0.521117 0.050 Uiso 1 1 calc R U . . .
C49 C -0.1490(3) -0.4155(6) -0.63496(19) 0.0421(15) Uani 1 1 d . . . . .
H49 H -0.149060 -0.335266 -0.636160 0.050 Uiso 1 1 calc R U . . .
C50 C -0.1469(3) -0.6509(7) -0.63012(18) 0.0467(17) Uani 1 1 d . . . . .
H50 H -0.146463 -0.731063 -0.628399 0.056 Uiso 1 1 calc R U . . .
C53 C -0.3734(3) 0.0853(5) -0.55911(18) 0.0393(15) Uani 1 1 d . . . . .
H53 H -0.372041 0.160292 -0.550007 0.047 Uiso 1 1 calc R U . . .
C54 C -0.2234(4) -0.3470(7) -0.7290(2) 0.0481(17) Uani 1 1 d . . . . .
H54 H -0.194089 -0.308505 -0.711236 0.058 Uiso 1 1 calc R U . . .
P1 P -0.14978(8) -0.15743(15) -0.54828(5) 0.0365(4) Uani 1 1 d . . . . .
F7 F -0.21149(19) -0.2113(4) -0.57102(11) 0.0474(10) Uani 1 1 d . . . . .
F11 F -0.1792(3) -0.0368(4) -0.55145(18) 0.0786(18) Uani 1 1 d . . . . .
F26 F -0.0900(2) -0.1027(5) -0.52654(18) 0.0756(17) Uani 1 1 d . . . . .
F28 F -0.1207(3) -0.2778(5) -0.5465(2) 0.089(2) Uani 1 1 d . . . . .
F38 F -0.1663(3) -0.1791(6) -0.51228(14) 0.090(2) Uani 1 1 d . . . . .
F52 F -0.1355(3) -0.1356(6) -0.58581(16) 0.093(2) Uani 1 1 d . . . . .
Cl1 Cl -0.07770(19) -0.1927(4) -0.67920(12) 0.1038(12) Uani 0.8936 1 d . . P . .
Cl3 Cl -0.0514(3) -0.3855(5) -0.71789(18) 0.148(2) Uani 0.8936 1 d . . P . .
C38 C -0.0559(6) -0.2418(13) -0.7172(3) 0.100(5) Uani 0.8936 1 d . . P . .
H38A H -0.084203 -0.215629 -0.739634 0.120 Uiso 0.8936 1 calc R U P . .
H38B H -0.017483 -0.209030 -0.716530 0.120 Uiso 0.8936 1 calc R U P . .
Cl2 Cl -0.486(3) -0.096(5) -0.523(2) 0.099(4) Uani 0.5 1 d . . P A -1
Cl4 Cl -0.507(3) 0.080(5) -0.476(2) 0.099(4) Uani 0.5 1 d . . P A -1
C51 C -0.4964(12) 0.050(2) -0.5187(8) 0.099(4) Uani 0.5 1 d . . P A -1
H51A H -0.530648 0.075129 -0.538065 0.119 Uiso 0.5 1 calc R U P A -1
H51B H -0.461830 0.091046 -0.521500 0.119 Uiso 0.5 1 calc R U P A -1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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 Cu2 Br1 120.02(5) . . ?
P4 Cu2 C9 95.25(13) . . ?
P5 Cu2 Br1 118.36(5) . . ?
P5 Cu2 P4 113.61(6) . . ?
P5 Cu2 C9 94.83(14) . . ?
C9 Cu2 Br1 107.78(15) . . ?
C5 P2 C6 108.6(2) . . ?
C5 P2 C23 105.3(3) . . ?
C9 P2 C5 107.3(3) . . ?
C9 P2 C6 110.3(3) . . ?
C9 P2 C23 117.9(2) . . ?
C23 P2 C6 107.1(3) . . ?
C7 P3 C8 107.9(3) . . ?
C9 P3 C7 111.1(2) . . ?
C9 P3 C8 107.5(3) . . ?
C9 P3 C21 116.5(2) . . ?
C21 P3 C7 107.2(3) . . ?
C21 P3 C8 106.3(3) . . ?
C7 P4 Cu2 100.65(17) . . ?
C15 P4 Cu2 121.7(2) . . ?
C15 P4 C7 102.3(2) . . ?
C15 P4 C16 104.2(2) . . ?
C16 P4 Cu2 122.26(16) . . ?
C16 P4 C7 101.9(2) . . ?
C6 P5 Cu2 101.37(18) . . ?
C11 P5 Cu2 124.5(2) . . ?
C11 P5 C6 102.8(3) . . ?
C33 P5 Cu2 118.49(19) . . ?
C33 P5 C6 105.0(3) . . ?
C33 P5 C11 102.1(3) . . ?
C13 C1 H1 120.0 . . ?
C39 C1 H1 120.0 . . ?
C39 C1 C13 120.1(7) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C46 120.8(8) . . ?
C46 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C12 120.2(7) . . ?
C12 C3 H3 119.9 . . ?
C14 C4 H4 120.0 . . ?
C27 C4 H4 120.0 . . ?
C27 C4 C14 120.0(6) . . ?
C14 C5 P2 117.8(4) . . ?
C24 C5 P2 121.5(4) . . ?
C24 C5 C14 120.7(5) . . ?
P2 C6 P5 107.9(3) . . ?
P2 C6 H6A 110.1 . . ?
P2 C6 H6B 110.1 . . ?
P5 C6 H6A 110.1 . . ?
P5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
P3 C7 P4 109.8(3) . . ?
P3 C7 H7A 109.7 . . ?
P3 C7 H7B 109.7 . . ?
P4 C7 H7A 109.7 . . ?
P4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C25 C8 P3 124.3(4) . . ?
C25 C8 C43 120.1(6) . . ?
C43 C8 P3 115.6(5) . . ?
Cu2 C9 H9 108.0 . . ?
P2 C9 Cu2 103.0(2) . . ?
P2 C9 P3 125.0(3) . . ?
P2 C9 H9 108.0 . . ?
P3 C9 Cu2 103.6(2) . . ?
P3 C9 H9 108.0 . . ?
C15 C10 H10 120.0 . . ?
C19 C10 H10 120.0 . . ?
C19 C10 C15 120.0(6) . . ?
C46 C11 P5 119.3(5) . . ?
C46 C11 C54 119.9(6) . . ?
C54 C11 P5 120.8(5) . . ?
C3 C12 H12 119.5 . . ?
C3 C12 C54 121.0(8) . . ?
C54 C12 H12 119.5 . . ?
C1 C13 H13 120.1 . . ?
C1 C13 C23 119.8(7) . . ?
C23 C13 H13 120.1 . . ?
C4 C14 C5 119.9(6) . . ?
C4 C14 H14 120.0 . . ?
C5 C14 H14 120.0 . . ?
C10 C15 P4 120.4(5) . . ?
C18 C15 P4 119.9(4) . . ?
C18 C15 C10 119.7(5) . . ?
C36 C16 P4 121.2(4) . . ?
C36 C16 C47 119.2(6) . . ?
C47 C16 P4 119.2(5) . . ?
C26 C17 H17 120.2 . . ?
C26 C17 C50 119.6(7) . . ?
C50 C17 H17 120.2 . . ?
C15 C18 H18 120.0 . . ?
C31 C18 C15 120.1(6) . . ?
C31 C18 H18 120.0 . . ?
C10 C19 H19 119.7 . . ?
C42 C19 C10 120.7(6) . . ?
C42 C19 H19 119.7 . . ?
C34 C20 H20 120.3 . . ?
C47 C20 H20 120.3 . . ?
C47 C20 C34 119.4(6) . . ?
C30 C21 P3 116.6(5) . . ?
C44 C21 P3 123.8(5) . . ?
C44 C21 C30 119.6(5) . . ?
C39 C22 H22 119.6 . . ?
C39 C22 C41 120.9(7) . . ?
C41 C22 H22 119.6 . . ?
C13 C23 P2 118.7(5) . . ?
C41 C23 P2 121.6(5) . . ?
C41 C23 C13 119.6(6) . . ?
C5 C24 H24 120.7 . . ?
C5 C24 C37 118.6(5) . . ?
C37 C24 H24 120.7 . . ?
C8 C25 H25 120.1 . . ?
C8 C25 C45 119.8(6) . . ?
C45 C25 H25 120.1 . . ?
C17 C26 H26 119.3 . . ?
C17 C26 C49 121.5(8) . . ?
C49 C26 H26 119.3 . . ?
C4 C27 H27 119.8 . . ?
C4 C27 C37 120.5(6) . . ?
C37 C27 H27 119.8 . . ?
C34 C28 H28 119.9 . . ?
C34 C28 C36 120.1(6) . . ?
C36 C28 H28 119.9 . . ?
C33 C29 H29 119.7 . . ?
C50 C29 H29 119.7 . . ?
C50 C29 C33 120.5(7) . . ?
C21 C30 H30 119.8 . . ?
C32 C30 C21 120.5(6) . . ?
C32 C30 H30 119.8 . . ?
C18 C31 H31 120.5 . . ?
C18 C31 C42 118.9(7) . . ?
C42 C31 H31 120.5 . . ?
C30 C32 H32 120.1 . . ?
C30 C32 C53 119.8(6) . . ?
C53 C32 H32 120.1 . . ?
C29 C33 P5 115.5(5) . . ?
C49 C33 P5 125.3(5) . . ?
C49 C33 C29 119.1(6) . . ?
C20 C34 H34 120.1 . . ?
C28 C34 C20 119.9(6) . . ?
C28 C34 H34 120.1 . . ?
C40 C35 H35 119.7 . . ?
C40 C35 C43 120.5(7) . . ?
C43 C35 H35 119.7 . . ?
C16 C36 C28 120.5(5) . . ?
C16 C36 H36 119.8 . . ?
C28 C36 H36 119.8 . . ?
C24 C37 H37 119.9 . . ?
C27 C37 C24 120.2(6) . . ?
C27 C37 H37 119.9 . . ?
C1 C39 C22 120.2(6) . . ?
C1 C39 H39 119.9 . . ?
C22 C39 H39 119.9 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C45 119.8(6) . . ?
C45 C40 H40 120.1 . . ?
C22 C41 C23 119.4(7) . . ?
C22 C41 H41 120.3 . . ?
C23 C41 H41 120.3 . . ?
C19 C42 C31 120.6(6) . . ?
C19 C42 H42 119.7 . . ?
C31 C42 H42 119.7 . . ?
C8 C43 H43 120.3 . . ?
C35 C43 C8 119.5(7) . . ?
C35 C43 H43 120.3 . . ?
C21 C44 H44 120.1 . . ?
C21 C44 C48 119.7(6) . . ?
C48 C44 H44 120.1 . . ?
C25 C45 C40 120.2(7) . . ?
C25 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C2 C46 H46 120.2 . . ?
C11 C46 C2 119.6(8) . . ?
C11 C46 H46 120.2 . . ?
C16 C47 H47 119.6 . . ?
C20 C47 C16 120.9(6) . . ?
C20 C47 H47 119.6 . . ?
C44 C48 H48 119.5 . . ?
C53 C48 C44 120.9(7) . . ?
C53 C48 H48 119.5 . . ?
C26 C49 H49 120.3 . . ?
C33 C49 C26 119.4(7) . . ?
C33 C49 H49 120.3 . . ?
C17 C50 C29 119.9(7) . . ?
C17 C50 H50 120.0 . . ?
C29 C50 H50 120.0 . . ?
C32 C53 H53 120.3 . . ?
C48 C53 C32 119.4(6) . . ?
C48 C53 H53 120.3 . . ?
C11 C54 H54 120.8 . . ?
C12 C54 C11 118.5(8) . . ?
C12 C54 H54 120.8 . . ?
F11 P1 F7 89.6(3) . . ?
F11 P1 F26 89.4(3) . . ?
F11 P1 F52 89.1(4) . . ?
F26 P1 F7 178.9(3) . . ?
F26 P1 F52 91.5(3) . . ?
F28 P1 F7 89.7(3) . . ?
F28 P1 F11 178.2(4) . . ?
F28 P1 F26 91.2(3) . . ?
F28 P1 F52 89.1(4) . . ?
F38 P1 F7 90.0(3) . . ?
F38 P1 F11 90.1(4) . . ?
F38 P1 F26 90.6(4) . . ?
F38 P1 F28 91.6(4) . . ?
F38 P1 F52 177.8(4) . . ?
F52 P1 F7 87.9(3) . . ?
Cl1 C38 H38A 109.2 . . ?
Cl1 C38 H38B 109.2 . . ?
Cl3 C38 Cl1 111.9(7) . . ?
Cl3 C38 H38A 109.2 . . ?
Cl3 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
Cl2 C51 Cl4 110(5) . . ?
Cl2 C51 H51A 109.8 . . ?
Cl2 C51 H51B 109.8 . . ?
Cl4 C51 H51A 109.8 . . ?
Cl4 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
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
Br1 Cu2 2.4080(9) . ?
Cu2 P4 2.2719(14) . ?
Cu2 P5 2.2638(16) . ?
Cu2 C9 2.311(5) . ?
P2 C5 1.809(5) . ?
P2 C6 1.816(6) . ?
P2 C9 1.753(5) . ?
P2 C23 1.812(6) . ?
P3 C7 1.805(5) . ?
P3 C8 1.812(6) . ?
P3 C9 1.754(5) . ?
P3 C21 1.803(5) . ?
P4 C7 1.852(5) . ?
P4 C15 1.827(6) . ?
P4 C16 1.841(6) . ?
P5 C6 1.855(6) . ?
P5 C11 1.839(5) . ?
P5 C33 1.824(6) . ?
C1 H1 0.9500 . ?
C1 C13 1.390(9) . ?
C1 C39 1.377(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(13) . ?
C2 C46 1.406(10) . ?
C3 H3 0.9500 . ?
C3 C12 1.360(14) . ?
C4 H4 0.9500 . ?
C4 C14 1.382(9) . ?
C4 C27 1.379(11) . ?
C5 C14 1.402(7) . ?
C5 C24 1.389(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C25 1.373(9) . ?
C8 C43 1.406(8) . ?
C9 H9 1.0000 . ?
C10 H10 0.9500 . ?
C10 C15 1.397(8) . ?
C10 C19 1.382(8) . ?
C11 C46 1.369(10) . ?
C11 C54 1.414(9) . ?
C12 H12 0.9500 . ?
C12 C54 1.401(10) . ?
C13 H13 0.9500 . ?
C13 C23 1.405(9) . ?
C14 H14 0.9500 . ?
C15 C18 1.396(9) . ?
C16 C36 1.377(8) . ?
C16 C47 1.399(8) . ?
C17 H17 0.9500 . ?
C17 C26 1.376(12) . ?
C17 C50 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C31 1.388(9) . ?
C19 H19 0.9500 . ?
C19 C42 1.357(12) . ?
C20 H20 0.9500 . ?
C20 C34 1.402(10) . ?
C20 C47 1.376(10) . ?
C21 C30 1.401(8) . ?
C21 C44 1.381(9) . ?
C22 H22 0.9500 . ?
C22 C39 1.381(11) . ?
C22 C41 1.386(9) . ?
C23 C41 1.393(9) . ?
C24 H24 0.9500 . ?
C24 C37 1.405(8) . ?
C25 H25 0.9500 . ?
C25 C45 1.386(9) . ?
C26 H26 0.9500 . ?
C26 C49 1.398(10) . ?
C27 H27 0.9500 . ?
C27 C37 1.394(9) . ?
C28 H28 0.9500 . ?
C28 C34 1.382(9) . ?
C28 C36 1.388(9) . ?
C29 H29 0.9500 . ?
C29 C33 1.404(9) . ?
C29 C50 1.396(10) . ?
C30 H30 0.9500 . ?
C30 C32 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C42 1.417(11) . ?
C32 H32 0.9500 . ?
C32 C53 1.402(11) . ?
C33 C49 1.388(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C40 1.375(12) . ?
C35 C43 1.379(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C45 1.392(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C48 1.395(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C53 1.378(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
P1 F7 1.625(4) . ?
P1 F11 1.579(5) . ?
P1 F26 1.583(5) . ?
P1 F28 1.577(6) . ?
P1 F38 1.560(5) . ?
P1 F52 1.591(5) . ?
Cl1 C38 1.776(15) . ?
Cl3 C38 1.702(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl2 C51 1.75(6) . ?
Cl4 C51 1.77(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 P4 C7 P3 39.3(3) . . . . ?
Cu2 P4 C15 C10 -163.7(4) . . . . ?
Cu2 P4 C15 C18 12.9(5) . . . . ?
Cu2 P4 C16 C36 67.0(5) . . . . ?
Cu2 P4 C16 C47 -106.8(4) . . . . ?
Cu2 P5 C6 P2 -40.3(3) . . . . ?
Cu2 P5 C11 C46 -17.2(6) . . . . ?
Cu2 P5 C11 C54 161.8(5) . . . . ?
Cu2 P5 C33 C29 50.5(5) . . . . ?
Cu2 P5 C33 C49 -131.2(5) . . . . ?
P2 C5 C14 C4 -179.8(5) . . . . ?
P2 C5 C24 C37 -179.9(5) . . . . ?
P2 C23 C41 C22 -176.9(5) . . . . ?
P3 C8 C25 C45 179.7(5) . . . . ?
P3 C8 C43 C35 -178.7(6) . . . . ?
P3 C21 C30 C32 179.2(5) . . . . ?
P3 C21 C44 C48 -179.1(5) . . . . ?
P4 C15 C18 C31 -174.8(5) . . . . ?
P4 C16 C36 C28 -174.0(5) . . . . ?
P4 C16 C47 C20 174.1(5) . . . . ?
P5 C11 C46 C2 178.7(6) . . . . ?
P5 C11 C54 C12 -177.1(6) . . . . ?
P5 C33 C49 C26 -177.1(5) . . . . ?
C1 C13 C23 P2 177.4(5) . . . . ?
C1 C13 C23 C41 1.2(9) . . . . ?
C2 C3 C12 C54 0.4(13) . . . . ?
C3 C2 C46 C11 -1.2(13) . . . . ?
C3 C12 C54 C11 -2.0(12) . . . . ?
C4 C27 C37 C24 0.8(12) . . . . ?
C5 P2 C6 P5 -63.5(3) . . . . ?
C5 P2 C9 Cu2 81.6(3) . . . . ?
C5 P2 C9 P3 -161.3(4) . . . . ?
C5 P2 C23 C13 38.3(5) . . . . ?
C5 P2 C23 C41 -145.5(4) . . . . ?
C5 C24 C37 C27 0.8(10) . . . . ?
C6 P2 C5 C14 -68.8(5) . . . . ?
C6 P2 C5 C24 108.6(5) . . . . ?
C6 P2 C9 Cu2 -36.4(3) . . . . ?
C6 P2 C9 P3 80.7(4) . . . . ?
C6 P2 C23 C13 153.7(4) . . . . ?
C6 P2 C23 C41 -30.1(5) . . . . ?
C6 P5 C11 C46 -130.9(6) . . . . ?
C6 P5 C11 C54 48.2(6) . . . . ?
C6 P5 C33 C29 162.7(4) . . . . ?
C6 P5 C33 C49 -19.0(6) . . . . ?
C7 P3 C8 C25 -115.9(5) . . . . ?
C7 P3 C8 C43 61.5(5) . . . . ?
C7 P3 C9 Cu2 31.9(3) . . . . ?
C7 P3 C9 P2 -84.9(4) . . . . ?
C7 P3 C21 C30 -176.7(4) . . . . ?
C7 P3 C21 C44 3.5(6) . . . . ?
C7 P4 C15 C10 -52.9(5) . . . . ?
C7 P4 C15 C18 123.8(5) . . . . ?
C7 P4 C16 C36 -43.9(5) . . . . ?
C7 P4 C16 C47 142.3(4) . . . . ?
C8 P3 C7 P4 67.4(3) . . . . ?
C8 P3 C9 Cu2 -86.0(3) . . . . ?
C8 P3 C9 P2 157.2(4) . . . . ?
C8 P3 C21 C30 -61.5(5) . . . . ?
C8 P3 C21 C44 118.7(5) . . . . ?
C8 C25 C45 C40 -1.0(10) . . . . ?
C9 P2 C5 C14 172.0(5) . . . . ?
C9 P2 C5 C24 -10.6(6) . . . . ?
C9 P2 C6 P5 53.8(3) . . . . ?
C9 P2 C23 C13 -81.3(5) . . . . ?
C9 P2 C23 C41 94.9(5) . . . . ?
C9 P3 C7 P4 -50.2(3) . . . . ?
C9 P3 C8 C25 4.0(6) . . . . ?
C9 P3 C8 C43 -178.5(5) . . . . ?
C9 P3 C21 C30 58.2(5) . . . . ?
C9 P3 C21 C44 -121.7(5) . . . . ?
C10 C15 C18 C31 1.8(8) . . . . ?
C10 C19 C42 C31 -0.5(10) . . . . ?
C11 P5 C6 P2 89.3(3) . . . . ?
C11 P5 C33 C29 -90.4(5) . . . . ?
C11 P5 C33 C49 88.0(6) . . . . ?
C13 C1 C39 C22 -1.9(10) . . . . ?
C13 C23 C41 C22 -0.8(8) . . . . ?
C14 C4 C27 C37 -0.7(12) . . . . ?
C14 C5 C24 C37 -2.6(9) . . . . ?
C15 P4 C7 P3 -86.6(3) . . . . ?
C15 P4 C16 C36 -149.9(4) . . . . ?
C15 P4 C16 C47 36.2(5) . . . . ?
C15 C10 C19 C42 0.9(10) . . . . ?
C15 C18 C31 C42 -1.5(9) . . . . ?
C16 P4 C7 P3 165.8(3) . . . . ?
C16 P4 C15 C10 52.9(5) . . . . ?
C16 P4 C15 C18 -130.5(5) . . . . ?
C17 C26 C49 C33 -0.6(11) . . . . ?
C18 C31 C42 C19 0.9(10) . . . . ?
C19 C10 C15 P4 175.1(5) . . . . ?
C19 C10 C15 C18 -1.5(9) . . . . ?
C21 P3 C7 P4 -178.5(3) . . . . ?
C21 P3 C8 C25 129.4(5) . . . . ?
C21 P3 C8 C43 -53.2(5) . . . . ?
C21 P3 C9 Cu2 155.0(3) . . . . ?
C21 P3 C9 P2 38.2(5) . . . . ?
C21 C30 C32 C53 0.7(9) . . . . ?
C21 C44 C48 C53 -0.8(9) . . . . ?
C23 P2 C5 C14 45.5(5) . . . . ?
C23 P2 C5 C24 -137.0(5) . . . . ?
C23 P2 C6 P5 -176.7(2) . . . . ?
C23 P2 C9 Cu2 -159.8(3) . . . . ?
C23 P2 C9 P3 -42.7(5) . . . . ?
C24 C5 C14 C4 2.7(10) . . . . ?
C25 C8 C43 C35 -1.2(10) . . . . ?
C26 C17 C50 C29 0.5(10) . . . . ?
C27 C4 C14 C5 -1.1(11) . . . . ?
C29 C33 C49 C26 1.2(10) . . . . ?
C30 C21 C44 C48 1.1(9) . . . . ?
C30 C32 C53 C48 -0.4(10) . . . . ?
C33 P5 C6 P2 -164.2(3) . . . . ?
C33 P5 C11 C46 120.5(6) . . . . ?
C33 P5 C11 C54 -60.5(6) . . . . ?
C33 C29 C50 C17 0.1(10) . . . . ?
C34 C20 C47 C16 -0.9(10) . . . . ?
C34 C28 C36 C16 1.1(9) . . . . ?
C35 C40 C45 C25 -1.7(11) . . . . ?
C36 C16 C47 C20 0.2(9) . . . . ?
C36 C28 C34 C20 -1.8(10) . . . . ?
C39 C1 C13 C23 0.1(9) . . . . ?
C39 C22 C41 C23 -1.0(9) . . . . ?
C40 C35 C43 C8 -1.5(11) . . . . ?
C41 C22 C39 C1 2.3(10) . . . . ?
C43 C8 C25 C45 2.4(9) . . . . ?
C43 C35 C40 C45 2.9(12) . . . . ?
C44 C21 C30 C32 -1.0(9) . . . . ?
C44 C48 C53 C32 0.5(10) . . . . ?
C46 C2 C3 C12 1.2(13) . . . . ?
C46 C11 C54 C12 1.9(11) . . . . ?
C47 C16 C36 C28 -0.2(8) . . . . ?
C47 C20 C34 C28 1.7(10) . . . . ?
C50 C17 C26 C49 -0.2(11) . . . . ?
C50 C29 C33 P5 177.5(5) . . . . ?
C50 C29 C33 C49 -1.0(9) . . . . ?
C54 C11 C46 C2 -0.4(11) . . . . ?
