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#$Date: 2024-07-05 21:00:14 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159916.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_7159916
loop_
_publ_author_name
'Alexeev, Michael S.'
'Strelkova, Tatiana V.'
'Ilyin, Michael M.'
'Nelyubina, Yulia V.'
'Bespalov, Ivan A.'
'Medvedev, Michael G.'
'Khrustalev, Victor N.'
'Kuznetsov, Nikolai Yu'
_publ_section_title
;
 Amine adducts of triallylborane as highly reactive allylborating agents
 for Cu(I)-catalyzed allylation of chiral sulfinylimines.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4680
_journal_page_last               4696
_journal_paper_doi               10.1039/d4ob00291a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C52 H48 Cu P4, B F4'
_chemical_formula_sum            'C52 H48 B Cu F4 P4'
_chemical_formula_weight         947.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5447(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0344(3)
_cell_length_b                   18.8088(3)
_cell_length_c                   18.9839(4)
_cell_measurement_reflns_used    14487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7
_cell_measurement_theta_min      3.9
_cell_volume                     5010.96(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47124
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.673
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.03P)²+40P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7727
_reflns_number_total             10502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00291a3.cif
_cod_data_source_block           Alex120d
_cod_depositor_comments
'Adding full bibliography for 7159912--7159916.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159916
_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_min   0.538
_shelx_estimated_absorpt_t_max   0.937
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.76665(7) 0.29592(5) 0.28363(5) 0.0433(3) Uani 1 1 d . . . . .
P1 P 0.77310(12) 0.18571(8) 0.33488(9) 0.0432(4) Uani 1 1 d . . . . .
P2 P 0.83692(14) 0.24735(9) 0.18682(9) 0.0494(4) Uani 1 1 d . . . . .
P3 P 0.84588(13) 0.38494(8) 0.34165(9) 0.0457(4) Uani 1 1 d . . . . .
P4 P 0.63855(13) 0.37022(9) 0.27233(9) 0.0462(4) Uani 1 1 d . . . . .
C1 C 0.8418(5) 0.1309(4) 0.2716(4) 0.0543(18) Uani 1 1 d . . . . .
H1A H 0.8808 0.0962 0.2984 0.065 Uiso 1 1 calc R U . . .
H1B H 0.7964 0.1038 0.2417 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9066(5) 0.1736(4) 0.2245(4) 0.0544(17) Uani 1 1 d . . . . .
H2A H 0.9316 0.1431 0.1863 0.065 Uiso 1 1 calc R U . . .
H2B H 0.9613 0.1924 0.2521 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8417(5) 0.1772(3) 0.4173(3) 0.0446(15) Uani 1 1 d . . . . .
C4 C 0.9405(5) 0.1805(3) 0.4141(4) 0.0517(17) Uani 1 1 d . . . . .
H4 H 0.9711 0.1846 0.3699 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9950(6) 0.1777(4) 0.4763(4) 0.060(2) Uani 1 1 d . . . . .
H5 H 1.0626 0.1791 0.4745 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9500(6) 0.1729(4) 0.5397(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.9868 0.1718 0.5819 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8518(7) 0.1697(4) 0.5435(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.8212 0.1660 0.5878 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7980(6) 0.1719(4) 0.4809(4) 0.0547(17) Uani 1 1 d . . . . .
H8 H 0.7304 0.1697 0.4828 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6689(5) 0.1301(3) 0.3491(4) 0.0493(16) Uani 1 1 d . . . . .
C10 C 0.6793(6) 0.0610(4) 0.3733(4) 0.0587(19) Uani 1 1 d . . . . .
H10 H 0.7411 0.0434 0.3845 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6009(6) 0.0176(4) 0.3814(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.6088 -0.0295 0.3986 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5114(6) 0.0424(4) 0.3647(4) 0.0565(18) Uani 1 1 d . . . . .
H12 H 0.4573 0.0127 0.3709 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5004(5) 0.1104(4) 0.3389(4) 0.0551(17) Uani 1 1 d . . . . .
H13 H 0.4388 0.1272 0.3263 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5791(5) 0.1543(3) 0.3313(4) 0.0515(17) Uani 1 1 d . . . . .
H14 H 0.5710 0.2013 0.3138 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7551(6) 0.1996(4) 0.1278(4) 0.0571(18) Uani 1 1 d . . . . .
C16 C 0.6592(6) 0.2064(4) 0.1352(4) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.6349 0.2367 0.1709 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5959(7) 0.1697(5) 0.0912(5) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.5289 0.1744 0.0967 0.099 Uiso 1 1 calc R U . . .
C18 C 0.6329(9) 0.1265(5) 0.0396(5) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.5905 0.1018 0.0089 0.112 Uiso 1 1 calc R U . . .
C19 C 0.7278(9) 0.1182(5) 0.0313(5) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.7512 0.0875 -0.0043 0.103 Uiso 1 1 calc R U . . .
C20 C 0.7915(8) 0.1551(4) 0.0753(4) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.8583 0.1500 0.0696 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9189(8) 0.2918(5) 0.1290(5) 0.0842(12) Uani 1 1 d . . . . .
C22 C 0.8905(8) 0.3140(5) 0.0600(5) 0.0842(12) Uani 1 1 d . . . . .
H22 H 0.8288 0.3018 0.0428 0.101 Uiso 1 1 calc R U . . .
C23 C 0.9513(8) 0.3529(5) 0.0175(6) 0.0842(12) Uani 1 1 d . . . . .
H23 H 0.9312 0.3670 -0.0283 0.101 Uiso 1 1 calc R U . . .
C24 C 1.0366(8) 0.3705(5) 0.0406(5) 0.0842(12) Uani 1 1 d . . . . .
H24 H 1.0777 0.3964 0.0105 0.101 Uiso 1 1 calc R U . . .
C25 C 1.0687(8) 0.3521(5) 0.1078(5) 0.0842(12) Uani 1 1 d . . . . .
H25 H 1.1307 0.3658 0.1231 0.101 Uiso 1 1 calc R U . . .
C26 C 1.0093(8) 0.3133(5) 0.1530(6) 0.0842(12) Uani 1 1 d . . . . .
H26 H 1.0302 0.3018 0.1994 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7787(5) 0.4647(3) 0.3153(4) 0.0503(17) Uani 1 1 d . . . . .
H27A H 0.7979 0.5056 0.3450 0.060 Uiso 1 1 calc R U . . .
H27B H 0.7918 0.4765 0.2655 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6718(5) 0.4488(3) 0.3247(4) 0.0524(17) Uani 1 1 d . . . . .
H28A H 0.6336 0.4903 0.3092 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6585 0.4400 0.3751 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8342(5) 0.3881(4) 0.4379(4) 0.0520(17) Uani 1 1 d . . . . .
C30 C 0.8878(6) 0.4356(4) 0.4777(4) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.9333 0.4656 0.4558 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8740(7) 0.4386(6) 0.5503(5) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.9106 0.4709 0.5779 0.096 Uiso 1 1 calc R U . . .
C32 C 0.8098(8) 0.3965(5) 0.5818(4) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.8016 0.3997 0.6313 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7556(8) 0.3489(5) 0.5435(4) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.7102 0.3193 0.5659 0.098 Uiso 1 1 calc R U . . .
C34 C 0.7696(7) 0.3452(4) 0.4698(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.7335 0.3124 0.4424 0.078 Uiso 1 1 calc R U . . .
C35 C 0.9714(5) 0.4061(4) 0.3277(4) 0.0528(17) Uani 1 1 d . . . . .
C36 C 1.0024(6) 0.4670(4) 0.2961(4) 0.0568(18) Uani 1 1 d . . . . .
H36 H 0.9579 0.5024 0.2822 0.068 Uiso 1 1 calc R U . . .
C37 C 1.1000(6) 0.4773(5) 0.2842(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 1.1215 0.5197 0.2622 0.084 Uiso 1 1 calc R U . . .
C38 C 1.1631(7) 0.4268(6) 0.3041(5) 0.083(3) Uani 1 1 d . . . . .
H38 H 1.2291 0.4335 0.2957 0.100 Uiso 1 1 calc R U . . .
C39 C 1.1327(7) 0.3665(6) 0.3359(6) 0.093(3) Uani 1 1 d . . . . .
H39 H 1.1778 0.3315 0.3500 0.112 Uiso 1 1 calc R U . . .
C40 C 1.0369(7) 0.3554(5) 0.3480(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 1.0163 0.3130 0.3704 0.094 Uiso 1 1 calc R U . . .
C41 C 0.5248(7) 0.3430(5) 0.3056(6) 0.0878(13) Uani 1 1 d . . . . .
C42 C 0.5068(7) 0.3380(5) 0.3767(6) 0.0878(13) Uani 1 1 d . . . . .
H42 H 0.5513 0.3584 0.4089 0.105 Uiso 1 1 calc R U . . .
C43 C 0.4276(7) 0.3047(5) 0.4034(6) 0.0878(13) Uani 1 1 d . . . . .
H43 H 0.4193 0.3008 0.4528 0.105 Uiso 1 1 calc R U . . .
C44 C 0.3618(7) 0.2778(5) 0.3584(6) 0.0878(13) Uani 1 1 d . . . . .
H44 H 0.3060 0.2564 0.3769 0.105 Uiso 1 1 calc R U . . .
C45 C 0.3734(7) 0.2804(5) 0.2857(6) 0.0878(13) Uani 1 1 d . . . . .
H45 H 0.3273 0.2599 0.2549 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4542(7) 0.3138(5) 0.2590(6) 0.0878(13) Uani 1 1 d . . . . .
H46 H 0.4625 0.3171 0.2095 0.105 Uiso 1 1 calc R U . . .
C47 C 0.6153(5) 0.4104(3) 0.1859(4) 0.0500(17) Uani 1 1 d . . . . .
C48 C 0.5416(5) 0.4605(3) 0.1777(4) 0.0552(19) Uani 1 1 d . . . . .
H48 H 0.4992 0.4702 0.2152 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5322(6) 0.4955(4) 0.1135(5) 0.062(2) Uani 1 1 d . . . . .
H49 H 0.4829 0.5296 0.1073 0.075 Uiso 1 1 calc R U . . .
C50 C 0.5928(6) 0.4815(4) 0.0593(4) 0.062(2) Uani 1 1 d . . . . .
H50 H 0.5857 0.5068 0.0163 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6648(6) 0.4310(4) 0.0658(4) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.7055 0.4201 0.0275 0.073 Uiso 1 1 calc R U . . .
C52 C 0.6750(5) 0.3966(3) 0.1313(4) 0.0494(17) Uani 1 1 d . . . . .
H52 H 0.7248 0.3629 0.1377 0.059 Uiso 1 1 calc R U . . .
F1 F 0.2335(5) 0.6253(6) 0.2306(5) 0.238(3) Uani 1 1 d D . . . .
F2 F 0.3623(7) 0.6851(4) 0.1866(6) 0.238(3) Uani 1 1 d D . . . .
F3 F 0.3793(6) 0.5710(5) 0.2268(5) 0.238(3) Uani 1 1 d D . . . .
F4 F 0.2959(7) 0.5928(6) 0.1245(4) 0.238(3) Uani 1 1 d D . . . .
B1 B 0.3178(5) 0.6186(4) 0.1921(4) 0.238(3) Uani 1 1 d 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'
B B 0.0090 0.0039 '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'
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'
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
P2 Cu1 P4 120.95(7) . . ?
P2 Cu1 P3 117.95(8) . . ?
P4 Cu1 P3 88.62(7) . . ?
P2 Cu1 P1 87.95(7) . . ?
P4 Cu1 P1 128.38(8) . . ?
P3 Cu1 P1 116.15(6) . . ?
C9 P1 C3 103.9(3) . . ?
C9 P1 C1 101.5(3) . . ?
C3 P1 C1 103.4(3) . . ?
C9 P1 Cu1 123.6(2) . . ?
C3 P1 Cu1 117.3(2) . . ?
C1 P1 Cu1 104.2(2) . . ?
C21 P2 C15 104.8(4) . . ?
C21 P2 C2 104.3(4) . . ?
C15 P2 C2 101.3(3) . . ?
C21 P2 Cu1 125.9(3) . . ?
C15 P2 Cu1 114.5(3) . . ?
C2 P2 Cu1 102.8(2) . . ?
C35 P3 C29 103.4(3) . . ?
C35 P3 C27 106.0(3) . . ?
C29 P3 C27 101.2(3) . . ?
C35 P3 Cu1 123.6(2) . . ?
C29 P3 Cu1 117.1(2) . . ?
C27 P3 Cu1 102.7(2) . . ?
C41 P4 C47 106.3(4) . . ?
C41 P4 C28 105.1(5) . . ?
C47 P4 C28 101.2(3) . . ?
C41 P4 Cu1 119.6(3) . . ?
C47 P4 Cu1 118.0(3) . . ?
C28 P4 Cu1 104.2(2) . . ?
C2 C1 P1 114.0(5) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 P2 108.0(5) . . ?
C1 C2 H2A 110.1 . . ?
P2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C8 C3 C4 120.0(6) . . ?
C8 C3 P1 121.6(5) . . ?
C4 C3 P1 118.4(5) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.3(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 118.9(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 120.6(7) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C14 C9 C10 119.0(7) . . ?
C14 C9 P1 120.6(5) . . ?
C10 C9 P1 120.3(5) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.3(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 119.8(8) . . ?
C16 C15 P2 120.4(6) . . ?
C20 C15 P2 119.8(7) . . ?
C15 C16 C17 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.3(10) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 121.9(8) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 119.8(10) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.0(10) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C26 C21 C22 117.3(9) . . ?
C26 C21 P2 121.0(8) . . ?
C22 C21 P2 121.3(8) . . ?
C23 C22 C21 121.2(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.9(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 120.0(11) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.4(10) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 P3 107.9(4) . . ?
C28 C27 H27A 110.1 . . ?
P3 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
P3 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 P4 109.6(5) . . ?
C27 C28 H28A 109.8 . . ?
P4 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
P4 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C34 C29 C30 120.0(7) . . ?
C34 C29 P3 119.3(5) . . ?
C30 C29 P3 120.6(6) . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.2(8) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 118.1(9) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C29 C34 C33 120.7(8) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C40 119.3(8) . . ?
C36 C35 P3 123.9(6) . . ?
C40 C35 P3 116.8(6) . . ?
C35 C36 C37 120.2(8) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.7(9) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.8(9) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119.7(9) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C46 116.6(10) . . ?
C42 C41 P4 122.3(9) . . ?
C46 C41 P4 120.2(9) . . ?
C43 C42 C41 123.1(12) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C44 C43 C42 119.2(11) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.8(10) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 118.7(11) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C46 C41 120.5(11) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C47 C48 120.0(6) . . ?
C52 C47 P4 119.7(5) . . ?
C48 C47 P4 120.0(6) . . ?
C49 C48 C47 118.5(8) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C48 120.9(7) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 121.4(7) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 117.3(8) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 H51 121.3 . . ?
C47 C52 C51 121.7(7) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
F1 B1 F2 109.7(3) . . ?
F1 B1 F3 109.4(3) . . ?
F2 B1 F3 109.3(3) . . ?
F1 B1 F4 109.3(3) . . ?
F2 B1 F4 109.5(3) . . ?
F3 B1 F4 109.7(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
Cu1 P2 2.285(2) . ?
Cu1 P4 2.2855(19) . ?
Cu1 P3 2.2869(18) . ?
Cu1 P1 2.2914(17) . ?
P1 C9 1.820(7) . ?
P1 C3 1.837(6) . ?
P1 C1 1.859(7) . ?
P2 C21 1.804(10) . ?
P2 C15 1.831(7) . ?
P2 C2 1.838(7) . ?
P3 C35 1.828(8) . ?
P3 C29 1.837(7) . ?
P3 C27 1.838(6) . ?
P4 C41 1.797(10) . ?
P4 C47 1.833(6) . ?
P4 C28 1.840(7) . ?
C1 C2 1.514(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.363(10) . ?
C3 C4 1.390(10) . ?
C4 C5 1.401(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.379(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.382(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.361(12) . ?
C15 C20 1.401(11) . ?
C16 C17 1.397(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.351(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.403(14) . ?
C21 C22 1.428(14) . ?
C22 C23 1.389(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.312(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.542(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.361(11) . ?
C29 C30 1.386(10) . ?
C30 C31 1.395(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.343(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.366(10) . ?
C35 C40 1.377(11) . ?
C36 C37 1.403(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.351(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.355(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.379(15) . ?
C41 C46 1.432(15) . ?
C42 C43 1.376(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.350(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.364(10) . ?
C47 C48 1.406(10) . ?
C48 C49 1.390(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.409(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
F1 B1 1.402(3) . ?
F2 B1 1.402(3) . ?
F3 B1 1.403(3) . ?
F4 B1 1.403(3) . ?
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
C9 P1 C1 C2 153.3(5) . . . . ?
C3 P1 C1 C2 -99.2(5) . . . . ?
Cu1 P1 C1 C2 23.9(5) . . . . ?
P1 C1 C2 P2 -49.0(6) . . . . ?
C21 P2 C2 C1 -177.5(5) . . . . ?
C15 P2 C2 C1 -68.8(5) . . . . ?
Cu1 P2 C2 C1 49.8(5) . . . . ?
C9 P1 C3 C8 -36.1(6) . . . . ?
C1 P1 C3 C8 -141.8(6) . . . . ?
Cu1 P1 C3 C8 104.2(5) . . . . ?
C9 P1 C3 C4 147.6(5) . . . . ?
C1 P1 C3 C4 41.9(6) . . . . ?
Cu1 P1 C3 C4 -72.1(5) . . . . ?
C8 C3 C4 C5 0.5(10) . . . . ?
P1 C3 C4 C5 176.9(5) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C4 C3 C8 C7 0.0(10) . . . . ?
P1 C3 C8 C7 -176.3(6) . . . . ?
C6 C7 C8 C3 0.0(11) . . . . ?
C3 P1 C9 C14 134.5(6) . . . . ?
C1 P1 C9 C14 -118.4(6) . . . . ?
Cu1 P1 C9 C14 -2.5(7) . . . . ?
C3 P1 C9 C10 -50.0(7) . . . . ?
C1 P1 C9 C10 57.1(6) . . . . ?
Cu1 P1 C9 C10 173.0(5) . . . . ?
C14 C9 C10 C11 -1.7(12) . . . . ?
P1 C9 C10 C11 -177.3(6) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
C10 C9 C14 C13 1.2(11) . . . . ?
P1 C9 C14 C13 176.7(6) . . . . ?
C12 C13 C14 C9 0.4(11) . . . . ?
C21 P2 C15 C16 -129.2(7) . . . . ?
C2 P2 C15 C16 122.6(6) . . . . ?
Cu1 P2 C15 C16 12.8(7) . . . . ?
C21 P2 C15 C20 51.5(7) . . . . ?
C2 P2 C15 C20 -56.7(7) . . . . ?
Cu1 P2 C15 C20 -166.5(5) . . . . ?
C20 C15 C16 C17 0.0(12) . . . . ?
P2 C15 C16 C17 -179.2(6) . . . . ?
C15 C16 C17 C18 -0.4(12) . . . . ?
C16 C17 C18 C19 0.9(15) . . . . ?
C17 C18 C19 C20 -1.0(16) . . . . ?
C16 C15 C20 C19 -0.2(12) . . . . ?
P2 C15 C20 C19 179.1(7) . . . . ?
C18 C19 C20 C15 0.6(14) . . . . ?
C15 P2 C21 C26 -157.9(8) . . . . ?
C2 P2 C21 C26 -51.9(9) . . . . ?
Cu1 P2 C21 C26 65.9(9) . . . . ?
C15 P2 C21 C22 29.6(9) . . . . ?
C2 P2 C21 C22 135.6(8) . . . . ?
Cu1 P2 C21 C22 -106.6(8) . . . . ?
C26 C21 C22 C23 2.3(14) . . . . ?
P2 C21 C22 C23 175.1(7) . . . . ?
C21 C22 C23 C24 -0.3(15) . . . . ?
C22 C23 C24 C25 -1.1(15) . . . . ?
C23 C24 C25 C26 0.4(15) . . . . ?
C22 C21 C26 C25 -2.9(14) . . . . ?
P2 C21 C26 C25 -175.7(7) . . . . ?
C24 C25 C26 C21 1.7(14) . . . . ?
C35 P3 C27 C28 178.8(4) . . . . ?
C29 P3 C27 C28 -73.5(5) . . . . ?
Cu1 P3 C27 C28 47.9(5) . . . . ?
P3 C27 C28 P4 -57.3(5) . . . . ?
C41 P4 C28 C27 164.7(5) . . . . ?
C47 P4 C28 C27 -84.8(5) . . . . ?
Cu1 P4 C28 C27 38.2(5) . . . . ?
C35 P3 C29 C34 -149.0(6) . . . . ?
C27 P3 C29 C34 101.4(6) . . . . ?
Cu1 P3 C29 C34 -9.3(7) . . . . ?
C35 P3 C29 C30 33.4(7) . . . . ?
C27 P3 C29 C30 -76.2(7) . . . . ?
Cu1 P3 C29 C30 173.1(5) . . . . ?
C34 C29 C30 C31 -0.3(12) . . . . ?
P3 C29 C30 C31 177.3(7) . . . . ?
C29 C30 C31 C32 -0.1(14) . . . . ?
C30 C31 C32 C33 0.2(16) . . . . ?
C31 C32 C33 C34 0.2(15) . . . . ?
C30 C29 C34 C33 0.7(12) . . . . ?
P3 C29 C34 C33 -176.9(7) . . . . ?
C32 C33 C34 C29 -0.6(14) . . . . ?
C29 P3 C35 C36 -112.7(6) . . . . ?
C27 P3 C35 C36 -6.7(7) . . . . ?
Cu1 P3 C35 C36 111.2(6) . . . . ?
C29 P3 C35 C40 70.1(7) . . . . ?
C27 P3 C35 C40 176.1(6) . . . . ?
Cu1 P3 C35 C40 -66.1(7) . . . . ?
C40 C35 C36 C37 0.5(11) . . . . ?
P3 C35 C36 C37 -176.7(6) . . . . ?
C35 C36 C37 C38 0.0(12) . . . . ?
C36 C37 C38 C39 -0.5(15) . . . . ?
C37 C38 C39 C40 0.5(17) . . . . ?
C36 C35 C40 C39 -0.5(13) . . . . ?
P3 C35 C40 C39 176.9(8) . . . . ?
C38 C39 C40 C35 0.0(16) . . . . ?
C47 P4 C41 C42 -152.9(8) . . . . ?
C28 P4 C41 C42 -46.1(9) . . . . ?
Cu1 P4 C41 C42 70.3(9) . . . . ?
C47 P4 C41 C46 38.2(8) . . . . ?
C28 P4 C41 C46 144.9(7) . . . . ?
Cu1 P4 C41 C46 -98.6(7) . . . . ?
C46 C41 C42 C43 2.2(14) . . . . ?
P4 C41 C42 C43 -167.2(7) . . . . ?
C41 C42 C43 C44 -2.5(14) . . . . ?
C42 C43 C44 C45 2.3(14) . . . . ?
C43 C44 C45 C46 -1.8(14) . . . . ?
C44 C45 C46 C41 1.5(14) . . . . ?
C42 C41 C46 C45 -1.6(13) . . . . ?
P4 C41 C46 C45 167.9(7) . . . . ?
C41 P4 C47 C52 -138.9(6) . . . . ?
C28 P4 C47 C52 111.6(5) . . . . ?
Cu1 P4 C47 C52 -1.3(6) . . . . ?
C41 P4 C47 C48 47.1(6) . . . . ?
C28 P4 C47 C48 -62.5(6) . . . . ?
Cu1 P4 C47 C48 -175.3(4) . . . . ?
C52 C47 C48 C49 -0.7(9) . . . . ?
P4 C47 C48 C49 173.4(5) . . . . ?
C47 C48 C49 C50 0.3(10) . . . . ?
C48 C49 C50 C51 1.2(10) . . . . ?
C49 C50 C51 C52 -2.2(10) . . . . ?
C48 C47 C52 C51 -0.4(9) . . . . ?
P4 C47 C52 C51 -174.5(5) . . . . ?
C50 C51 C52 C47 1.8(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 173 47 ' '
2 0.069 0.656 0.302 7 0 ' '
3 0.251 0.466 0.105 39 6 ' '
4 0.249 0.966 0.395 39 6 ' '
5 0.194 0.240 0.177 7 1 ' '
6 0.305 0.740 0.323 7 1 ' '
7 0.500 0.500 0.500 173 47 ' '
8 0.430 0.156 0.198 7 0 ' '
9 0.569 0.844 0.802 7 0 ' '
10 0.751 1.034 0.605 39 6 ' '
11 0.749 0.534 0.895 39 6 ' '
12 0.694 0.260 0.677 7 1 ' '
13 0.805 0.760 0.823 7 1 ' '
14 0.930 0.344 0.698 7 0 ' '
