#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:59:44 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713938.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_7713938
loop_
_publ_author_name
'Sahoo, Amiya Kumar'
'Sahoo, Ashish Kumar'
'Das, Bhagyashree Ms'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 New Cationic Coinage Metal Complexes Featuring Silyl Group Functionalized
 Phosphine; Syntheses, Structures and Catalytic Studies in Alkyne-Azide
 Cycloaddition Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01692G
_journal_year                    2023
_chemical_formula_moiety         'C44 H49 Cu N P2 Si2, B F4'
_chemical_formula_sum            'C44 H49 B Cu F4 N P2 Si2'
_chemical_formula_weight         860.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.9050(10)
_cell_angle_beta                 105.2530(10)
_cell_angle_gamma                106.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   13.13560(10)
_cell_length_b                   13.50820(10)
_cell_length_c                   13.79440(10)
_cell_measurement_reflns_used    24458
_cell_measurement_temperature    293(7)
_cell_measurement_theta_max      77.6110
_cell_measurement_theta_min      3.6760
_cell_volume                     2231.52(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  22.00   0.50    0.50    --  -38.50  93.00-139.00  186
  2  ω      0.00  82.00   0.50    0.50    --   49.56 -93.00 108.00  164
  3  ω    104.00 176.00   0.50    1.00    --  107.46  93.00-139.00  144
  4  ω     39.00 106.00   0.50    1.00    --  107.46 -93.00 108.00  134
  5  ω    -42.00  28.00   0.50    0.50    --  -38.50  37.00 -30.00  140
  6  ω   -101.00 -22.00   0.50    0.50    --  -38.50 -67.00 110.48  158
  7  ω   -108.00 -33.00   0.50    0.50    --  -38.50 -19.00  30.00  150
  8  ω   -105.00 -35.00   0.50    0.50    --  -38.50 -37.00 -30.00  140
  9  ω     28.00 101.00   0.50    0.50    --   49.56-125.00  60.00  146
 10  ω    -13.00  61.00   0.50    0.50    --   49.56 -57.00 -30.00  148
 11  ω    -17.00  53.00   0.50    0.50    --   49.56 -37.00-150.00  140
 12  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 150.00  144
 13  ω     95.00 170.00   0.50    1.00    --  107.46  61.00 -60.00  150
 14  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00-180.00  152
 15  ω     43.00 113.00   0.50    1.00    --  107.46-125.00 -30.00  140
 16  ω     97.00 172.00   0.50    1.00    --  107.46 125.00  60.00  150
 17  ω    104.00 176.00   0.50    1.00    --  107.46  30.00-150.00  144
 18  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00  60.00  138
 19  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00 -30.00  152
 20  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00   0.00  136
 21  ω     95.00 170.00   0.50    1.00    --  107.46  61.00 -30.00  150
 22  ω     99.00 176.00   0.50    1.00    --  107.46  15.00  90.00  154
 23  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00-150.00  136
 24  ω     43.00 113.00   0.50    1.00    --  107.46-125.00 120.00  140
 25  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00-180.00  136
 26  ω     44.00 120.00   0.50    1.00    --  107.46-135.00  98.02  152
 27  ω     45.00 121.00   0.50    1.00    --  107.46 -61.00 150.00  152
 28  ω    103.00 172.00   0.50    1.00    --  107.46  77.00  90.00  138
 29  ω     38.00 109.00   0.50    1.00    --  107.46-111.00 -21.01  142
 30  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00 -60.00  138
 31  ω     39.00 107.00   0.50    1.00    --  107.46 -94.00 150.00  136
 32  ω    114.00 172.00   0.50    1.00    --  107.46  45.00-180.00  116
 33  ω     97.00 168.00   0.50    1.00    --  107.46  56.00 128.44  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0694311000
_diffrn_orient_matrix_UB_12      0.0113399000
_diffrn_orient_matrix_UB_13      -0.1051119000
_diffrn_orient_matrix_UB_21      0.0486766000
_diffrn_orient_matrix_UB_22      0.1201478000
_diffrn_orient_matrix_UB_23      0.0280078000
_diffrn_orient_matrix_UB_31      0.0963400000
_diffrn_orient_matrix_UB_32      -0.0009764000
_diffrn_orient_matrix_UB_33      -0.0436349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.942
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8507
_reflns_number_total             9320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01692g2.cif
_cod_data_source_block           ska-ad-as-208_auto
_cod_database_code               7713938
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H Cu N P Si'
_chemical_oxdiff_usercomment     'colourless block'
_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   0.647
_shelx_estimated_absorpt_t_min   0.611
_diffrn_oxdiff_digest_frames
;
01737243b541f54b9e3024d60c553787ed00031cdef
;
_diffrn_oxdiff_digest_hkl
;
01730c1cfd3aa02b9f2970d500ac05baaea692
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.68749(2) 0.79048(2) 0.26037(2) 0.04439(8) Uani 1 1 d . . . . .
P1 P 0.69504(3) 0.62644(3) 0.27594(3) 0.04271(10) Uani 1 1 d . . . . .
P2 P 0.59817(3) 0.87954(3) 0.33444(3) 0.04031(9) Uani 1 1 d . . . . .
Si1 Si 0.95547(4) 0.75106(5) 0.48409(4) 0.06329(14) Uani 1 1 d . . . . .
Si2 Si 0.37445(4) 0.81975(4) 0.08963(4) 0.05915(13) Uani 1 1 d . . . . .
N1 N 0.77725(15) 0.86329(13) 0.17449(14) 0.0641(4) Uani 1 1 d . . . . .
C1 C 0.82088(14) 0.64755(14) 0.48295(13) 0.0514(4) Uani 1 1 d . . . . .
C2 C 0.72071(13) 0.59444(12) 0.40604(12) 0.0465(3) Uani 1 1 d . . . . .
C3 C 0.63569(16) 0.51843(15) 0.42829(15) 0.0595(4) Uani 1 1 d . . . . .
H3 H 0.569819 0.483799 0.377052 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6484(2) 0.49402(18) 0.52585(18) 0.0746(6) Uani 1 1 d . . . . .
H4 H 0.590926 0.443778 0.539913 0.090 Uiso 1 1 calc R U . . .
C5 C 0.7450(2) 0.54366(19) 0.60109(17) 0.0746(6) Uani 1 1 d . . . . .
H5 H 0.754032 0.527054 0.666485 0.090 Uiso 1 1 calc R U . . .
C6 C 0.82958(17) 0.61883(17) 0.57968(15) 0.0639(5) Uani 1 1 d . . . . .
H6 H 0.895150 0.651789 0.631822 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9910(2) 0.8595(2) 0.5905(2) 0.0916(7) Uani 1 1 d . . . . .
H7A H 0.936281 0.894902 0.576457 0.137 Uiso 1 1 calc R U . . .
H7B H 1.063090 0.908117 0.597219 0.137 Uiso 1 1 calc R U . . .
H7C H 0.991778 0.831290 0.652610 0.137 Uiso 1 1 calc R U . . .
C8 C 1.0633(2) 0.6841(3) 0.5077(2) 0.0984(9) Uani 1 1 d . . . . .
H8A H 1.060473 0.648519 0.565280 0.148 Uiso 1 1 calc R U . . .
H8B H 1.135648 0.735088 0.521047 0.148 Uiso 1 1 calc R U . . .
H8C H 1.049248 0.634260 0.448791 0.148 Uiso 1 1 calc R U . . .
C9 C 0.9589(2) 0.8155(3) 0.3697(2) 0.1186(13) Uani 1 1 d . . . . .
H9A H 0.948402 0.764328 0.313047 0.178 Uiso 1 1 calc R U . . .
H9B H 1.029672 0.868933 0.382696 0.178 Uiso 1 1 calc R U . . .
H9C H 0.900536 0.846435 0.354327 0.178 Uiso 1 1 calc R U . . .
C10 C 0.79240(13) 0.58079(12) 0.22675(12) 0.0467(3) Uani 1 1 d . . . . .
C11 C 0.84337(15) 0.51173(14) 0.27195(14) 0.0554(4) Uani 1 1 d . . . . .
H11 H 0.827956 0.486364 0.329290 0.067 Uiso 1 1 calc R U . . .
C12 C 0.91755(16) 0.48061(17) 0.23118(17) 0.0668(5) Uani 1 1 d . . . . .
H12 H 0.950494 0.433377 0.260866 0.080 Uiso 1 1 calc R U . . .
C13 C 0.94253(16) 0.51860(17) 0.14808(17) 0.0687(5) Uani 1 1 d . . . . .
H13 H 0.993959 0.498922 0.122764 0.082 Uiso 1 1 calc R U . . .
C14 C 0.89174(19) 0.58581(17) 0.10200(18) 0.0724(5) Uani 1 1 d . . . . .
H14 H 0.907352 0.610360 0.044426 0.087 Uiso 1 1 calc R U . . .
C15 C 0.81696(18) 0.61721(15) 0.14132(15) 0.0621(4) Uani 1 1 d . . . . .
H15 H 0.783049 0.663100 0.110024 0.074 Uiso 1 1 calc R U . . .
C16 C 0.55877(13) 0.53305(13) 0.20624(13) 0.0492(3) Uani 1 1 d . . . . .
C17 C 0.46401(15) 0.55815(15) 0.20921(16) 0.0595(4) Uani 1 1 d . . . . .
H17 H 0.471607 0.624050 0.240797 0.071 Uiso 1 1 calc R U . . .
C18 C 0.35884(16) 0.48673(17) 0.16601(16) 0.0672(5) Uani 1 1 d . . . . .
H18 H 0.296282 0.504636 0.168599 0.081 Uiso 1 1 calc R U . . .
C19 C 0.34691(18) 0.3898(2) 0.11952(19) 0.0807(6) Uani 1 1 d . . . . .
H19 H 0.276325 0.340879 0.092100 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4397(2) 0.3646(2) 0.1133(2) 0.0948(8) Uani 1 1 d . . . . .
H20 H 0.431251 0.298961 0.080572 0.114 Uiso 1 1 calc R U . . .
C21 C 0.54541(17) 0.43647(16) 0.15537(18) 0.0715(5) Uani 1 1 d . . . . .
H21 H 0.607411 0.419500 0.149284 0.086 Uiso 1 1 calc R U . . .
C22 C 0.44839(12) 0.81633(11) 0.31780(12) 0.0433(3) Uani 1 1 d . . . . .
C23 C 0.36735(13) 0.79037(12) 0.22129(13) 0.0499(3) Uani 1 1 d . . . . .
C24 C 0.25723(15) 0.73713(16) 0.21906(16) 0.0650(5) Uani 1 1 d . . . . .
H24 H 0.201837 0.719567 0.156881 0.078 Uiso 1 1 calc R U . . .
C25 C 0.22754(16) 0.70976(16) 0.30457(19) 0.0704(5) Uani 1 1 d . . . . .
H25 H 0.153891 0.673274 0.299298 0.085 Uiso 1 1 calc R U . . .
C26 C 0.30693(16) 0.73654(15) 0.39715(17) 0.0645(5) Uani 1 1 d . . . . .
H26 H 0.287490 0.718844 0.455327 0.077 Uiso 1 1 calc R U . . .
C27 C 0.41648(14) 0.79015(13) 0.40396(14) 0.0527(4) Uani 1 1 d . . . . .
H27 H 0.469937 0.809109 0.467336 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3185(3) 0.9302(2) 0.0653(2) 0.1001(8) Uani 1 1 d . . . . .
H28A H 0.248497 0.915280 0.079890 0.150 Uiso 1 1 calc R U . . .
H28B H 0.307824 0.939141 -0.004731 0.150 Uiso 1 1 calc R U . . .
H28C H 0.370264 0.993358 0.108164 0.150 Uiso 1 1 calc R U . . .
C29 C 0.5134(2) 0.8491(3) 0.06825(18) 0.0996(9) Uani 1 1 d . . . . .
H29A H 0.561210 0.915990 0.106695 0.149 Uiso 1 1 calc R U . . .
H29B H 0.505319 0.850641 -0.002798 0.149 Uiso 1 1 calc R U . . .
H29C H 0.545370 0.795858 0.089802 0.149 Uiso 1 1 calc R U . . .
C30 C 0.2829(2) 0.7011(2) -0.00351(18) 0.0881(7) Uani 1 1 d . . . . .
H30A H 0.309243 0.643082 0.011748 0.132 Uiso 1 1 calc R U . . .
H30B H 0.283911 0.713799 -0.070934 0.132 Uiso 1 1 calc R U . . .
H30C H 0.208089 0.685240 0.000532 0.132 Uiso 1 1 calc R U . . .
C31 C 0.60937(12) 1.01181(11) 0.30649(12) 0.0443(3) Uani 1 1 d . . . . .
C32 C 0.53359(15) 1.06067(14) 0.31912(15) 0.0580(4) Uani 1 1 d . . . . .
H32 H 0.472668 1.024888 0.339498 0.070 Uiso 1 1 calc R U . . .
C33 C 0.54853(19) 1.16322(16) 0.30136(19) 0.0733(5) Uani 1 1 d . . . . .
H33 H 0.497971 1.196282 0.310442 0.088 Uiso 1 1 calc R U . . .
C34 C 0.6383(2) 1.21596(15) 0.27029(18) 0.0729(5) Uani 1 1 d . . . . .
H34 H 0.647990 1.284533 0.258297 0.087 Uiso 1 1 calc R U . . .
C35 C 0.71346(18) 1.16768(15) 0.25696(16) 0.0663(5) Uani 1 1 d . . . . .
H35 H 0.773863 1.203509 0.235926 0.080 Uiso 1 1 calc R U . . .
C36 C 0.69927(14) 1.06626(13) 0.27477(14) 0.0524(4) Uani 1 1 d . . . . .
H36 H 0.750229 1.033781 0.265527 0.063 Uiso 1 1 calc R U . . .
C37 C 0.66311(12) 0.90057(12) 0.47239(12) 0.0454(3) Uani 1 1 d . . . . .
C38 C 0.67294(16) 0.81411(15) 0.51921(14) 0.0586(4) Uani 1 1 d . . . . .
H38 H 0.648823 0.748372 0.479767 0.070 Uiso 1 1 calc R U . . .
C39 C 0.71806(19) 0.82465(19) 0.62354(16) 0.0706(5) Uani 1 1 d . . . . .
H39 H 0.723112 0.766234 0.654020 0.085 Uiso 1 1 calc R U . . .
C40 C 0.75559(18) 0.9226(2) 0.68215(15) 0.0713(5) Uani 1 1 d . . . . .
H40 H 0.786040 0.930198 0.752254 0.086 Uiso 1 1 calc R U . . .
C41 C 0.74793(17) 1.00862(18) 0.63696(15) 0.0685(5) Uani 1 1 d . . . . .
H41 H 0.774111 1.074439 0.676612 0.082 Uiso 1 1 calc R U . . .
C42 C 0.70146(15) 0.99822(14) 0.53261(14) 0.0558(4) Uani 1 1 d . . . . .
H42 H 0.695970 1.056940 0.502854 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8371(2) 0.90183(16) 0.13350(18) 0.0710(5) Uani 1 1 d . . . . .
C44 C 0.9165(3) 0.9515(3) 0.0815(3) 0.1335(15) Uani 1 1 d . . . . .
H44A H 0.879634 0.940988 0.009809 0.200 Uiso 1 1 calc R U . . .
H44B H 0.975520 0.921236 0.093282 0.200 Uiso 1 1 calc R U . . .
H44C H 0.946949 1.025226 0.107003 0.200 Uiso 1 1 calc R U . . .
F1 F 1.08467(17) 0.35182(15) 0.14622(17) 0.1231(6) Uani 1 1 d . . . . .
F2 F 0.97741(18) 0.22154(19) 0.01863(14) 0.1328(7) Uani 1 1 d . . . . .
F3 F 1.10374(17) 0.19387(17) 0.14539(19) 0.1340(7) Uani 1 1 d . . . . .
F4 F 0.95078(18) 0.2189(2) 0.16953(18) 0.1536(9) Uani 1 1 d . . . . .
B1 B 1.0285(2) 0.2461(2) 0.1206(2) 0.0764(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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 128.091(16) . . ?
N1 Cu1 P1 113.64(5) . . ?
N1 Cu1 P2 118.22(5) . . ?
C2 P1 Cu1 115.79(5) . . ?
C10 P1 Cu1 119.52(5) . . ?
C10 P1 C2 103.53(7) . . ?
C10 P1 C16 103.97(7) . . ?
C16 P1 Cu1 108.20(5) . . ?
C16 P1 C2 104.26(7) . . ?
C22 P2 Cu1 118.18(5) . . ?
C31 P2 Cu1 117.13(5) . . ?
C31 P2 C22 104.66(7) . . ?
C31 P2 C37 103.25(7) . . ?
C37 P2 Cu1 107.72(5) . . ?
C37 P2 C22 104.22(7) . . ?
C7 Si1 C1 108.53(10) . . ?
C7 Si1 C8 110.17(13) . . ?
C8 Si1 C1 105.47(12) . . ?
C9 Si1 C1 118.54(10) . . ?
C9 Si1 C7 105.28(15) . . ?
C9 Si1 C8 108.78(16) . . ?
C28 Si2 C23 106.88(11) . . ?
C29 Si2 C23 116.47(10) . . ?
C29 Si2 C28 110.58(16) . . ?
C30 Si2 C23 107.44(10) . . ?
C30 Si2 C28 109.57(14) . . ?
C30 Si2 C29 105.75(13) . . ?
C43 N1 Cu1 172.30(19) . . ?
C2 C1 Si1 133.36(12) . . ?
C6 C1 Si1 110.06(14) . . ?
C6 C1 C2 116.54(16) . . ?
C1 C2 P1 121.63(12) . . ?
C3 C2 P1 118.12(14) . . ?
C3 C2 C1 120.20(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.78(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.97(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.61(18) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.9(2) . . ?
C5 C6 H6 118.6 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 122.64(13) . . ?
C15 C10 P1 118.58(13) . . ?
C15 C10 C11 118.78(15) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.82(18) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.78(19) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.96(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.63(18) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 118.45(13) . . ?
C21 C16 P1 122.97(13) . . ?
C21 C16 C17 118.49(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.05(18) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.1(2) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 122.35(12) . . ?
C27 C22 P2 117.78(12) . . ?
C27 C22 C23 119.82(14) . . ?
C22 C23 Si2 132.70(12) . . ?
C24 C23 Si2 110.90(14) . . ?
C24 C23 C22 116.30(16) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.14(19) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.60(17) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.69(18) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.43(17) . . ?
C26 C27 H27 119.3 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 122.11(12) . . ?
C32 C31 C36 119.14(15) . . ?
C36 C31 P2 118.71(12) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.98(17) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.02(19) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.30(18) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.92(18) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.63(17) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P2 118.40(13) . . ?
C42 C37 P2 123.12(13) . . ?
C42 C37 C38 118.47(16) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.00(18) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.06(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.55(19) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.32(18) . . ?
C41 C42 H42 119.8 . . ?
N1 C43 C44 179.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F2 B1 F1 109.9(2) . . ?
F2 B1 F3 108.5(3) . . ?
F3 B1 F1 108.4(2) . . ?
F4 B1 F1 109.9(3) . . ?
F4 B1 F2 108.8(2) . . ?
F4 B1 F3 111.3(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
Cu1 P1 2.2688(4) . ?
Cu1 P2 2.2698(4) . ?
Cu1 N1 1.9951(15) . ?
P1 C2 1.8421(16) . ?
P1 C10 1.8261(15) . ?
P1 C16 1.8265(17) . ?
P2 C22 1.8469(15) . ?
P2 C31 1.8258(15) . ?
P2 C37 1.8333(16) . ?
Si1 C1 1.9042(18) . ?
Si1 C7 1.862(3) . ?
Si1 C8 1.863(3) . ?
Si1 C9 1.857(2) . ?
Si2 C23 1.9054(18) . ?
Si2 C28 1.859(3) . ?
Si2 C29 1.858(2) . ?
Si2 C30 1.858(2) . ?
N1 C43 1.116(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.397(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(2) . ?
C10 C15 1.386(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(2) . ?
C16 C21 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(2) . ?
C22 C27 1.395(2) . ?
C23 C24 1.407(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(2) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.384(2) . ?
C31 C36 1.392(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(2) . ?
C37 C42 1.389(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.451(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
F1 B1 1.375(4) . ?
F2 B1 1.360(3) . ?
F3 B1 1.361(3) . ?
F4 B1 1.346(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
Cu1 P1 C2 C1 -63.70(14) . . . . ?
Cu1 P1 C2 C3 113.58(13) . . . . ?
Cu1 P1 C10 C11 147.22(13) . . . . ?
Cu1 P1 C10 C15 -32.29(16) . . . . ?
Cu1 P1 C16 C17 -38.05(16) . . . . ?
Cu1 P1 C16 C21 145.55(16) . . . . ?
Cu1 P2 C22 C23 -63.08(14) . . . . ?
Cu1 P2 C22 C27 114.30(11) . . . . ?
Cu1 P2 C31 C32 159.20(13) . . . . ?
Cu1 P2 C31 C36 -23.02(15) . . . . ?
Cu1 P2 C37 C38 -52.75(14) . . . . ?
Cu1 P2 C37 C42 128.22(13) . . . . ?
P1 C2 C3 C4 -177.37(16) . . . . ?
P1 C10 C11 C12 -179.46(14) . . . . ?
P1 C10 C15 C14 179.09(16) . . . . ?
P1 C16 C17 C18 -173.93(16) . . . . ?
P1 C16 C21 C20 173.0(2) . . . . ?
P2 C22 C23 Si2 -7.6(2) . . . . ?
P2 C22 C23 C24 176.49(13) . . . . ?
P2 C22 C27 C26 -175.78(14) . . . . ?
P2 C31 C32 C33 177.00(16) . . . . ?
P2 C31 C36 C35 -177.30(15) . . . . ?
P2 C37 C38 C39 -177.96(15) . . . . ?
P2 C37 C42 C41 178.76(14) . . . . ?
Si1 C1 C2 P1 -4.7(2) . . . . ?
Si1 C1 C2 C3 178.11(14) . . . . ?
Si1 C1 C6 C5 -178.84(18) . . . . ?
Si2 C23 C24 C25 -177.47(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 P1 C10 C11 16.64(16) . . . . ?
C2 P1 C10 C15 -162.86(15) . . . . ?
C2 P1 C16 C17 85.73(15) . . . . ?
C2 P1 C16 C21 -90.67(18) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 C1 C2 P1 178.02(13) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C10 P1 C2 C1 69.07(14) . . . . ?
C10 P1 C2 C3 -113.65(14) . . . . ?
C10 P1 C16 C17 -166.09(15) . . . . ?
C10 P1 C16 C21 17.51(19) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C16 P1 C2 C1 177.57(13) . . . . ?
C16 P1 C2 C3 -5.15(15) . . . . ?
C16 P1 C10 C11 -92.08(15) . . . . ?
C16 P1 C10 C15 88.42(15) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C16 C21 C20 -3.4(3) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C16 1.7(4) . . . . ?
C21 C16 C17 C18 2.6(3) . . . . ?
C22 P2 C31 C32 26.17(16) . . . . ?
C22 P2 C31 C36 -156.05(13) . . . . ?
C22 P2 C37 C38 73.57(14) . . . . ?
C22 P2 C37 C42 -105.46(14) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 C26 1.7(2) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C27 C22 C23 Si2 175.12(13) . . . . ?
C27 C22 C23 C24 -0.8(2) . . . . ?
C31 P2 C22 C23 69.36(14) . . . . ?
C31 P2 C22 C27 -113.26(13) . . . . ?
C31 P2 C37 C38 -177.29(13) . . . . ?
C31 P2 C37 C42 3.68(15) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?
C37 P2 C22 C23 177.46(12) . . . . ?
C37 P2 C22 C27 -5.16(14) . . . . ?
C37 P2 C31 C32 -82.64(15) . . . . ?
C37 P2 C31 C36 95.14(14) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 C37 -0.7(3) . . . . ?
C42 C37 C38 C39 1.1(3) . . . . ?
