#------------------------------------------------------------------------------
#$Date: 2022-01-20 01:58:04 +0200 (Thu, 20 Jan 2022) $
#$Revision: 272145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709340.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_7709340
loop_
_publ_author_name
'Grützmacher, Hansjörg'
'Le Corre, Grégoire'
_publ_section_title
;
 Simple conversion of trisodium phosphide, Na3P, into silyl- and
 cyanophosphides and structure of a terminal silver phosphide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04223H
_journal_year                    2022
_chemical_formula_moiety         '0.21(C46 H51 Cu N3 P Si)'
_chemical_formula_sum            'C9.68 H10.74 Cu0.21 N0.63 P0.21 Si0.21'
_chemical_formula_weight         161.79
_chemical_melting_point          450
_chemical_name_systematic
Cyano(triphenylsilyl)phosphanido[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            19
_cell_length_a                   21.5909(6)
_cell_length_b                   10.7125(3)
_cell_length_c                   18.4005(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.19
_cell_volume                     4255.90(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         2.187
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 3706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0242
_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)+(0.0160P)²+1.0676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8290
_reflns_number_total             9020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04223h2.cif
_cod_data_source_block           cucn
_cod_database_code               7709340
_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   0.958
_shelx_estimated_absorpt_t_min   0.823
_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 Ternary CH refined with riding coordinates:
 C12(H12), C5(H5), C24(H24), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C9(H9), C21(H21), C40(H40), C8(H8), C38(H38), C36(H36),
 C10(H10), C44(H44), C22(H22), C42(H42), C20(H20), C37(H37), C34(H34), C41(H41),
  C43(H43), C35(H35), C30(H30), C28(H28), C31(H31), C32(H32), C29(H29)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C13(H13A,H13B,
 H13C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_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, z'
'-x+1/2, y, 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 0.48026(2) 0.68571(2) 0.51473(2) 0.01680(7) Uani 1 1 d . . . . .
P1 P 0.43818(3) 0.82037(6) 0.59003(3) 0.01886(13) Uani 1 1 d . . . . .
Si1 Si 0.33966(3) 0.76147(6) 0.60623(4) 0.01847(14) Uani 1 1 d . . . . .
N2 N 0.52640(9) 0.48105(19) 0.41625(11) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.56369(10) 0.66187(18) 0.39385(11) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.47582(11) 0.7479(2) 0.73738(13) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.52423(11) 0.6016(2) 0.43910(12) 0.0177(5) Uani 1 1 d . . . . .
C4 C 0.51427(11) 0.3311(2) 0.5157(2) 0.0250(5) Uani 1 1 d . . . . .
C45 C 0.56656(11) 0.4672(2) 0.35763(13) 0.0213(5) Uani 1 1 d . . . . .
H45 H 0.575773 0.392001 0.332530 0.026 Uiso 1 1 calc R . . . .
C46 C 0.58973(12) 0.5808(2) 0.34349(14) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.618385 0.601799 0.306259 0.028 Uiso 1 1 calc R . . . .
C2 C 0.46195(12) 0.7718(2) 0.67866(14) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.43467(13) 0.1737(2) 0.50603(18) 0.0337(6) Uani 1 1 d . . . . .
H9 H 0.414959 0.101619 0.525204 0.040 Uiso 1 1 calc R . . . .
C12 C 0.41827(12) 0.3904(2) 0.34229(14) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.454836 0.419701 0.313634 0.028 Uiso 1 1 calc R . . . .
C21 C 0.59979(14) 1.0426(3) 0.42140(15) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.607499 1.129088 0.428568 0.039 Uiso 1 1 calc R . . . .
C40 C 0.35947(13) 0.4980(3) 0.61818(15) 0.0293(6) Uani 1 1 d . . . . .
H40 H 0.391052 0.509555 0.582864 0.035 Uiso 1 1 calc R . . . .
C8 C 0.48371(14) 0.2261(3) 0.54284(16) 0.0323(6) Uani 1 1 d . . . . .
H8 H 0.496979 0.190195 0.587421 0.039 Uiso 1 1 calc R . . . .
C38 C 0.23677(13) 0.9054(3) 0.65650(16) 0.0291(6) Uani 1 1 d . . . . .
H38 H 0.214085 0.861510 0.620394 0.035 Uiso 1 1 calc R . . . .
C5 C 0.56724(13) 0.3894(3) 0.55864(15) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.585237 0.458328 0.528658 0.035 Uiso 1 1 calc R . . . .
C3 C 0.49314(11) 0.3790(2) 0.44908(14) 0.0200(5) Uani 1 1 d . . . . .
C33 C 0.30000(12) 0.8811(2) 0.66484(13) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.61917(14) 0.2955(3) 0.57505(17) 0.0377(7) Uani 1 1 d . . . . .
H6A H 0.602356 0.225740 0.603280 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.651892 0.336866 0.603022 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.636380 0.264037 0.529299 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.23907(14) 1.0576(2) 0.75169(15) 0.0321(7) Uani 1 1 d . . . . .
H36 H 0.218463 1.117366 0.781164 0.038 Uiso 1 1 calc R . . . .
C10 C 0.41375(13) 0.2246(2) 0.44170(16) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.379359 0.187716 0.417677 0.034 Uiso 1 1 calc R . . . .
C14 C 0.37899(14) 0.5052(3) 0.36168(17) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.342250 0.478621 0.388868 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.366110 0.547620 0.316989 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.403544 0.562490 0.391553 0.051 Uiso 1 1 calc GR . . . .
C44 C 0.28358(12) 0.5809(3) 0.69947(15) 0.0276(6) Uani 1 1 d . . . . .
H44 H 0.262347 0.649930 0.720218 0.033 Uiso 1 1 calc R . . . .
C16 C 0.62523(13) 0.8277(2) 0.44815(14) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.55310(13) 1.0055(3) 0.37486(14) 0.0284(6) Uani 1 1 d . . . . .
H22 H 0.529177 1.066734 0.350239 0.034 Uiso 1 1 calc R . . . .
C42 C 0.29989(15) 0.3600(3) 0.69329(17) 0.0379(7) Uani 1 1 d . . . . .
H42 H 0.289708 0.277837 0.708544 0.045 Uiso 1 1 calc R . . . .
C15 C 0.57722(12) 0.7935(2) 0.40121(13) 0.0212(5) Uani 1 1 d . . . . .
C24 C 0.48785(13) 0.8395(3) 0.31428(14) 0.0256(6) Uani 1 1 d . . . . .
H24 H 0.490262 0.746953 0.307815 0.031 Uiso 1 1 calc R . . . .
C27 C 0.30074(11) 0.7635(2) 0.51543(16) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.63537(14) 0.9555(3) 0.45760(15) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.667250 0.982833 0.489424 0.037 Uiso 1 1 calc R . . . .
C11 C 0.44223(12) 0.3291(2) 0.41128(14) 0.0217(5) Uani 1 1 d . . . . .
C37 C 0.20639(14) 0.9921(3) 0.69970(16) 0.0334(7) Uani 1 1 d . . . . .
H37 H 0.163282 1.006259 0.693529 0.040 Uiso 1 1 calc R . . . .
C25 C 0.49295(16) 0.8998(3) 0.23929(16) 0.0432(8) Uani 1 1 d . . . . .
H25A H 0.490835 0.990764 0.244224 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.458775 0.870816 0.208554 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.532495 0.876412 0.216974 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.54060(12) 0.8789(2) 0.36353(14) 0.0227(5) Uani 1 1 d . . . . .
C34 C 0.33204(13) 0.9487(2) 0.71802(14) 0.0245(5) Uani 1 1 d . . . . .
H34 H 0.375075 0.934584 0.724935 0.029 Uiso 1 1 calc R . . . .
C39 C 0.32821(12) 0.6022(2) 0.64598(13) 0.0213(5) Uani 1 1 d . . . . .
C41 C 0.34505(15) 0.3783(3) 0.64141(17) 0.0363(7) Uani 1 1 d . . . . .
H41 H 0.366360 0.308677 0.621489 0.044 Uiso 1 1 calc R . . . .
C13 C 0.38086(13) 0.3020(3) 0.29423(16) 0.0325(6) Uani 1 1 d . . . . .
H13A H 0.342056 0.280168 0.318774 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.404916 0.225997 0.285172 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.371585 0.343072 0.247904 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.42559(14) 0.8699(3) 0.34912(17) 0.0386(7) Uani 1 1 d . . . . .
H26A H 0.421633 0.960549 0.354797 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.423027 0.829866 0.396906 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.392074 0.838953 0.318057 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.26954(14) 0.4609(3) 0.72300(17) 0.0365(7) Uani 1 1 d . . . . .
H43 H 0.239059 0.448470 0.759525 0.044 Uiso 1 1 calc R . . . .
C7 C 0.54318(16) 0.4464(3) 0.62962(17) 0.0400(8) Uani 1 1 d . . . . .
H7A H 0.512484 0.511068 0.618530 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.577768 0.483577 0.656477 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.523901 0.381070 0.659233 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.66507(14) 0.7320(3) 0.48823(15) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.652160 0.647230 0.471204 0.038 Uiso 1 1 calc R . . . .
C35 C 0.30152(14) 1.0364(3) 0.76091(15) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.323859 1.081838 0.796673 0.036 Uiso 1 1 calc R . . . .
C30 C 0.24112(18) 0.7811(4) 0.38104(18) 0.0572(12) Uani 1 1 d . . . . .
H30 H 0.221161 0.786709 0.335147 0.069 Uiso 1 1 calc R . . . .
C28 C 0.29917(14) 0.8754(3) 0.47607(16) 0.0390(7) Uani 1 1 d . . . . .
H28 H 0.318892 0.947321 0.495542 0.047 Uiso 1 1 calc R . . . .
C31 C 0.24112(17) 0.6693(4) 0.41834(19) 0.0571(11) Uani 1 1 d . . . . .
H31 H 0.220816 0.598368 0.398554 0.068 Uiso 1 1 calc R . . . .
C32 C 0.27121(15) 0.6613(3) 0.48549(17) 0.0408(8) Uani 1 1 d . . . . .
H32 H 0.271356 0.584124 0.510964 0.049 Uiso 1 1 calc R . . . .
C29 C 0.26972(17) 0.8838(4) 0.40979(18) 0.0536(10) Uani 1 1 d . . . . .
H29 H 0.269268 0.960774 0.384122 0.064 Uiso 1 1 calc R . . . .
C18 C 0.65391(19) 0.7376(4) 0.56995(17) 0.0535(10) Uani 1 1 d . . . . .
H18A H 0.668222 0.818217 0.588742 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.676779 0.670084 0.593825 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.609552 0.728219 0.579819 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.73383(16) 0.7475(4) 0.4702(3) 0.0608(11) Uani 1 1 d . . . . .
H19A H 0.739776 0.740631 0.417551 0.091 Uiso 1 1 calc GR . . . .
H19B H 0.757726 0.682132 0.494756 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.748016 0.829594 0.486748 0.091 Uiso 1 1 calc GR . . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
C1 Cu1 P1 167.07(7) . . ?
Cu1 P1 Si1 106.97(3) . . ?
C2 P1 Cu1 105.39(8) . . ?
C2 P1 Si1 93.97(9) . . ?
C33 Si1 P1 108.47(9) . . ?
C27 Si1 P1 107.74(9) . . ?
C27 Si1 C33 107.42(11) . . ?
C27 Si1 C39 107.48(11) . . ?
C39 Si1 P1 115.74(8) . . ?
C39 Si1 C33 109.68(11) . . ?
C1 N2 C45 111.2(2) . . ?
C1 N2 C3 125.0(2) . . ?
C45 N2 C3 123.7(2) . . ?
C1 N1 C46 111.5(2) . . ?
C1 N1 C15 122.3(2) . . ?
C46 N1 C15 126.2(2) . . ?
N2 C1 Cu1 133.70(18) . . ?
N1 C1 Cu1 122.35(17) . . ?
N1 C1 N2 104.0(2) . . ?
C8 C4 C5 119.9(3) . . ?
C8 C4 C3 116.9(2) . . ?
C3 C4 C5 123.1(2) . . ?
N2 C45 H45 126.7 . . ?
C46 C45 N2 106.6(2) . . ?
C46 C45 H45 126.7 . . ?
N1 C46 H46 126.7 . . ?
C45 C46 N1 106.7(2) . . ?
C45 C46 H46 126.7 . . ?
N3 C2 P1 175.5(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C14 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C14 109.9(2) . . ?
C11 C12 C13 113.3(2) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.8(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(3) . . ?
C4 C8 H8 119.5 . . ?
C9 C8 C4 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C33 121.6(3) . . ?
C4 C5 H5 107.9 . . ?
C4 C5 C6 112.4(2) . . ?
C4 C5 C7 110.6(2) . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
C7 C5 C6 109.9(2) . . ?
C4 C3 N2 118.7(2) . . ?
C4 C3 C11 123.2(2) . . ?
C11 C3 N2 118.1(2) . . ?
C38 C33 Si1 120.6(2) . . ?
C38 C33 C34 117.6(2) . . ?
C34 C33 Si1 121.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.4(3) . . ?
C15 C16 C17 122.7(2) . . ?
C20 C16 C15 116.7(2) . . ?
C20 C16 C17 120.6(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C16 C15 N1 117.6(2) . . ?
C23 C15 N1 118.6(2) . . ?
C23 C15 C16 123.8(2) . . ?
C25 C24 H24 107.9 . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 111.6(2) . . ?
C23 C24 C26 110.6(2) . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.7(3) . . ?
C28 C27 Si1 118.9(2) . . ?
C32 C27 Si1 123.6(2) . . ?
C32 C27 C28 117.5(3) . . ?
C21 C20 C16 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C20 H20 119.5 . . ?
C3 C11 C12 121.0(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 C3 116.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 C24 120.3(2) . . ?
C15 C23 C22 116.9(2) . . ?
C15 C23 C24 122.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C40 C39 Si1 121.3(2) . . ?
C44 C39 Si1 121.0(2) . . ?
C44 C39 C40 117.4(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.1 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C19 111.6(3) . . ?
C18 C17 C16 111.1(3) . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 111.3(3) . . ?
C19 C17 H17 107.5 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.2(3) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 2.1969(6) . ?
Cu1 C1 1.910(2) . ?
P1 Si1 2.2386(9) . ?
P1 C2 1.787(3) . ?
Si1 C33 1.881(3) . ?
Si1 C27 1.870(3) . ?
Si1 C39 1.873(3) . ?
N2 C1 1.359(3) . ?
N2 C45 1.392(3) . ?
N2 C3 1.441(3) . ?
N1 C1 1.355(3) . ?
N1 C46 1.389(3) . ?
N1 C15 1.447(3) . ?
N3 C2 1.150(3) . ?
C4 C8 1.397(4) . ?
C4 C5 1.524(4) . ?
C4 C3 1.404(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.341(4) . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(4) . ?
C9 C10 1.379(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.536(4) . ?
C12 C11 1.520(4) . ?
C12 C13 1.527(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C21 C20 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(4) . ?
C40 C41 1.387(4) . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C33 1.398(4) . ?
C38 C37 1.387(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.536(4) . ?
C5 C7 1.532(4) . ?
C3 C11 1.406(3) . ?
C33 C34 1.400(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C36 C35 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C39 1.396(4) . ?
C44 C43 1.390(4) . ?
C16 C15 1.398(4) . ?
C16 C20 1.397(4) . ?
C16 C17 1.528(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(4) . ?
C42 C43 1.377(5) . ?
C15 C23 1.393(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(4) . ?
C24 C23 1.515(4) . ?
C24 C26 1.525(4) . ?
C27 C28 1.401(4) . ?
C27 C32 1.382(4) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C41 H41 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C43 H43 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.524(4) . ?
C17 C19 1.530(5) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.380(6) . ?
C30 C29 1.368(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(4) . ?
C32 H32 0.9500 . ?
C29 H29 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
