#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/30/4343053.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_4343053
loop_
_publ_author_name
'Chang, Hao-Ching'
'Lo, Feng-Chun'
'Liu, Wen-Chi'
'Lin, Tsung-Han'
'Liaw, Wen-Feng'
'Kuo, Ting-Shen'
'Lee, Way-Zen'
_publ_section_title
;
 Ambient Stable Trigonal Bipyramidal Copper(III) Complexes Equipped with
 an Exchangeable Axial Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5527
_journal_page_last               5533
_journal_paper_doi               10.1021/acs.inorgchem.5b00603
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C33 H48 Cu N2 P S3 Si3, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H51 Cu N2 P S3 Si3'
_chemical_formula_weight         786.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.765(2)
_cell_angle_beta                 98.845(2)
_cell_angle_gamma                105.154(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0970(4)
_cell_length_b                   15.1624(6)
_cell_length_c                   15.3101(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2035.04(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18195
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.2210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5830
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00603_si_002.cif
_cod_data_source_block           a16593
_cod_depositor_comments
;
Adding full bibliography for 4343051--4343053.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H102 Cu2 N4 P2 S6 Si6'
_cod_original_formula_weight         1573.50
_cod_original_formula_moiety         'C72 H102 Cu2 N4 P2 S6 Si6'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2035.04(15)
_cod_database_code               4343053
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4113(2) 0.76770(18) 0.23821(17) 0.0241(5) Uani 1 1 d .
C2 C 0.3138(2) 0.71317(18) 0.27252(17) 0.0245(5) Uani 1 1 d .
C3 C 0.3591(3) 0.66123(18) 0.32554(17) 0.0268(6) Uani 1 1 d .
C4 C 0.1744(4) 0.6792(3) 0.4697(2) 0.0587(9) Uani 1 1 d .
H4A H 0.1165 0.7059 0.4354 0.088 Uiso 1 1 calc R
H4B H 0.2553 0.7348 0.5203 0.088 Uiso 1 1 calc R
H4C H 0.1160 0.6424 0.4996 0.088 Uiso 1 1 calc R
C5 C 0.0896(3) 0.4860(3) 0.2864(2) 0.0631(10) Uani 1 1 d .
H5A H 0.0306 0.5114 0.2513 0.095 Uiso 1 1 calc R
H5B H 0.0319 0.4491 0.3165 0.095 Uiso 1 1 calc R
H5C H 0.1263 0.4411 0.2410 0.095 Uiso 1 1 calc R
C6 C 0.3508(4) 0.5430(2) 0.4490(2) 0.0598(9) Uani 1 1 d .
H6A H 0.2921 0.5071 0.4794 0.090 Uiso 1 1 calc R
H6B H 0.4321 0.5986 0.4991 0.090 Uiso 1 1 calc R
H6C H 0.3857 0.4967 0.4034 0.090 Uiso 1 1 calc R
C7 C 0.4988(3) 0.66122(19) 0.33279(18) 0.0332(6) Uani 1 1 d .
H7 H 0.5314 0.6250 0.3656 0.040 Uiso 1 1 calc R
C8 C 0.5926(3) 0.7115(2) 0.2945(2) 0.0375(7) Uani 1 1 d .
H8 H 0.6858 0.7076 0.3000 0.045 Uiso 1 1 calc R
C9 C 0.5500(3) 0.76704(19) 0.24839(18) 0.0303(6) Uani 1 1 d .
H9 H 0.6143 0.8040 0.2242 0.036 Uiso 1 1 calc R
C10 C 0.4329(2) 0.86341(18) 0.10289(18) 0.0259(6) Uani 1 1 d .
C11 C 0.3739(2) 0.78752(18) 0.00843(18) 0.0236(5) Uani 1 1 d .
C12 C 0.4409(2) 0.79121(19) -0.06538(18) 0.0264(6) Uani 1 1 d .
C13 C 0.2033(3) 0.7306(2) -0.2413(2) 0.0466(8) Uani 1 1 d .
H13A H 0.1333 0.7184 -0.2054 0.070 Uiso 1 1 calc R
H13B H 0.1603 0.6878 -0.3107 0.070 Uiso 1 1 calc R
H13C H 0.2333 0.8012 -0.2310 0.070 Uiso 1 1 calc R
C14 C 0.3167(3) 0.5666(2) -0.2172(2) 0.0426(7) Uani 1 1 d .
H14A H 0.2487 0.5509 -0.1810 0.064 Uiso 1 1 calc R
H14B H 0.4039 0.5548 -0.1945 0.064 Uiso 1 1 calc R
H14C H 0.2742 0.5236 -0.2866 0.064 Uiso 1 1 calc R
C15 C 0.4897(3) 0.7265(3) -0.2684(2) 0.0656(11) Uani 1 1 d .
H15A H 0.5745 0.7113 -0.2474 0.098 Uiso 1 1 calc R
H15B H 0.5175 0.7973 -0.2574 0.098 Uiso 1 1 calc R
H15C H 0.4444 0.6842 -0.3376 0.098 Uiso 1 1 calc R
C16 C 0.5666(3) 0.8737(2) -0.0371(2) 0.0367(7) Uani 1 1 d .
H16 H 0.6145 0.8785 -0.0849 0.044 Uiso 1 1 calc R
C17 C 0.6247(3) 0.9487(2) 0.0566(2) 0.0422(7) Uani 1 1 d .
H17 H 0.7102 1.0027 0.0720 0.051 Uiso 1 1 calc R
C18 C 0.5569(3) 0.9436(2) 0.1270(2) 0.0350(6) Uani 1 1 d .
H18 H 0.5945 0.9944 0.1914 0.042 Uiso 1 1 calc R
C19 C 0.3575(2) 0.95609(18) 0.28303(17) 0.0248(6) Uani 1 1 d .
C20 C 0.2522(2) 0.99527(17) 0.26000(17) 0.0234(5) Uani 1 1 d .
C21 C 0.2539(3) 1.08918(18) 0.32496(18) 0.0261(6) Uani 1 1 d .
C22 C -0.0661(3) 1.0608(2) 0.2952(2) 0.0433(7) Uani 1 1 d .
H22A H -0.0609 1.0512 0.3555 0.065 Uiso 1 1 calc R
H22B H -0.0926 0.9957 0.2401 0.065 Uiso 1 1 calc R
H22C H -0.1380 1.0919 0.2866 0.065 Uiso 1 1 calc R
C23 C 0.1566(3) 1.2674(2) 0.4059(3) 0.0600(10) Uani 1 1 d .
H23A H 0.2494 1.3121 0.4101 0.090 Uiso 1 1 calc R
H23B H 0.1613 1.2578 0.4662 0.090 Uiso 1 1 calc R
H23C H 0.0835 1.2972 0.3963 0.090 Uiso 1 1 calc R
C24 C 0.1014(3) 1.1621(2) 0.1865(2) 0.0472(8) Uani 1 1 d .
H24A H 0.1944 1.2066 0.1906 0.071 Uiso 1 1 calc R
H24B H 0.0287 1.1924 0.1772 0.071 Uiso 1 1 calc R
H24C H 0.0765 1.0971 0.1316 0.071 Uiso 1 1 calc R
C25 C 0.3650(3) 1.13841(18) 0.41098(19) 0.0303(6) Uani 1 1 d .
H25 H 0.3705 1.2024 0.4556 0.036 Uiso 1 1 calc R
C26 C 0.4673(3) 1.09880(19) 0.43454(19) 0.0331(6) Uani 1 1 d .
H26 H 0.5393 1.1349 0.4946 0.040 Uiso 1 1 calc R
C27 C 0.4644(3) 1.00657(18) 0.37047(18) 0.0290(6) Uani 1 1 d .
H27 H 0.5337 0.9784 0.3858 0.035 Uiso 1 1 calc R
C28 C -0.1363(3) 0.70752(19) -0.03480(19) 0.0305(6) Uani 1 1 d .
H28A H -0.0735 0.6963 -0.0783 0.037 Uiso 1 1 calc R
H28B H -0.1263 0.7794 -0.0092 0.037 Uiso 1 1 calc R
C29 C -0.2924(3) 0.6429(2) -0.0925(2) 0.0363(7) Uani 1 1 d .
H29A H -0.3466 0.6871 -0.0987 0.044 Uiso 1 1 calc R
H29B H -0.2953 0.5980 -0.1586 0.044 Uiso 1 1 calc R
C30 C -0.2839(3) 0.5125(2) -0.0419(2) 0.0388(7) Uani 1 1 d .
H30A H -0.2989 0.4634 -0.1088 0.047 Uiso 1 1 calc R
H30B H -0.3230 0.4751 -0.0048 0.047 Uiso 1 1 calc R
C31 C -0.1223(3) 0.56967(18) 0.00622(19) 0.0297(6) Uani 1 1 d .
H31A H -0.0898 0.5501 0.0587 0.036 Uiso 1 1 calc R
H31B H -0.0689 0.5515 -0.0426 0.036 Uiso 1 1 calc R
C32 C -0.1848(3) 0.7032(2) 0.11333(19) 0.0326(6) Uani 1 1 d .
H32A H -0.1643 0.7766 0.1441 0.039 Uiso 1 1 calc R
H32B H -0.1642 0.6803 0.1653 0.039 Uiso 1 1 calc R
C33 C -0.3439(3) 0.6494(2) 0.05508(19) 0.0377(7) Uani 1 1 d .
H33A H -0.3940 0.6101 0.0873 0.045 Uiso 1 1 calc R
H33B H -0.3887 0.7001 0.0546 0.045 Uiso 1 1 calc R
C34 C -0.0344(4) 0.9035(3) 0.4314(2) 0.0597(9) Uani 1 1 d .
H34 H -0.0595 0.8369 0.3839 0.072 Uiso 1 1 calc R
C35 C 0.1051(4) 0.9655(3) 0.4660(2) 0.0574(9) Uani 1 1 d .
H35 H 0.1772 0.9422 0.4432 0.069 Uiso 1 1 calc R
C36 C 0.1395(4) 1.0623(3) 0.5342(2) 0.0578(9) Uani 1 1 d .
H36 H 0.2359 1.1061 0.5580 0.069 Uiso 1 1 calc R
N1 N -0.09227(19) 0.68067(14) 0.04741(14) 0.0217(4) Uani 1 1 d .
N2 N -0.3596(2) 0.58240(16) -0.04462(16) 0.0314(5) Uani 1 1 d .
Si1 Si 0.24144(8) 0.59321(6) 0.38222(6) 0.0366(2) Uani 1 1 d .
Si2 Si 0.36094(8) 0.70087(6) -0.19721(5) 0.03234(19) Uani 1 1 d .
Si3 Si 0.11035(8) 1.14360(5) 0.30154(6) 0.03266(19) Uani 1 1 d .
P1 P 0.33791(6) 0.83984(5) 0.18668(5) 0.02316(15) Uani 1 1 d .
S1 S 0.13775(7) 0.71415(6) 0.24697(5) 0.03350(17) Uani 1 1 d .
S2 S 0.21413(7) 0.69073(5) -0.01165(5) 0.02805(16) Uani 1 1 d .
S3 S 0.12261(7) 0.92110(5) 0.14685(5) 0.03353(17) Uani 1 1 d .
Cu1 Cu 0.11583(3) 0.75679(2) 0.11478(2) 0.02343(10) 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 0.0033 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9 C1 C2 121.9(2) . .
C9 C1 P1 125.6(2) . .
C2 C1 P1 112.43(17) . .
C1 C2 C3 119.9(2) . .
C1 C2 S1 116.85(18) . .
C3 C2 S1 123.25(19) . .
C7 C3 C2 116.1(2) . .
C7 C3 Si1 120.30(19) . .
C2 C3 Si1 123.60(19) . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C3 123.5(2) . .
C8 C7 H7 118.3 . .
C3 C7 H7 118.3 . .
C9 C8 C7 119.8(2) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C1 118.5(2) . .
C8 C9 H9 120.7 . .
C1 C9 H9 120.7 . .
C18 C10 C11 121.9(2) . .
C18 C10 P1 125.3(2) . .
C11 C10 P1 112.73(18) . .
C10 C11 C12 120.1(2) . .
C10 C11 S2 116.69(18) . .
C12 C11 S2 123.25(19) . .
C16 C12 C11 115.9(2) . .
C16 C12 Si2 120.31(19) . .
C11 C12 Si2 123.49(18) . .
Si2 C13 H13A 109.5 . .
Si2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15A 109.5 . .
Si2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C12 123.8(2) . .
C17 C16 H16 118.1 . .
C12 C16 H16 118.1 . .
C18 C17 C16 119.1(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C10 119.2(3) . .
C17 C18 H18 120.4 . .
C10 C18 H18 120.4 . .
C27 C19 C20 121.7(2) . .
C27 C19 P1 126.33(19) . .
C20 C19 P1 111.89(17) . .
C19 C20 C21 120.3(2) . .
C19 C20 S3 116.15(18) . .
C21 C20 S3 123.51(18) . .
C25 C21 C20 116.1(2) . .
C25 C21 Si3 121.25(19) . .
C20 C21 Si3 122.61(18) . .
Si3 C22 H22A 109.5 . .
Si3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si3 C23 H23A 109.5 . .
Si3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si3 C24 H24A 109.5 . .
Si3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C21 123.6(2) . .
C26 C25 H25 118.2 . .
C21 C25 H25 118.2 . .
C27 C26 C25 119.9(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C19 118.3(2) . .
C26 C27 H27 120.8 . .
C19 C27 H27 120.8 . .
N1 C28 C29 110.1(2) . .
N1 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N1 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.2 . .
N2 C29 C28 111.4(2) . .
N2 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
N2 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
N2 C30 C31 110.7(2) . .
N2 C30 H30A 109.5 . .
C31 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N1 C31 C30 110.34(19) . .
N1 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
N1 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
N1 C32 C33 109.9(2) . .
N1 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
N1 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
N2 C33 C32 111.4(2) . .
N2 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
N2 C33 H33B 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C36 120.2(3) . 2_576
C35 C34 H34 119.9 . .
C36 C34 H34 119.9 2_576 .
C34 C35 C36 119.1(3) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C35 C36 C34 120.7(3) . 2_576
C35 C36 H36 119.7 . .
C34 C36 H36 119.7 2_576 .
C32 N1 C28 107.82(18) . .
C32 N1 C31 107.67(19) . .
C28 N1 C31 107.73(19) . .
C32 N1 Cu1 112.59(14) . .
C28 N1 Cu1 109.65(14) . .
C31 N1 Cu1 111.21(14) . .
C33 N2 C29 108.3(2) . .
C33 N2 C30 108.3(2) . .
C29 N2 C30 108.7(2) . .
C4 Si1 C5 110.28(17) . .
C4 Si1 C6 108.75(16) . .
C5 Si1 C6 108.60(16) . .
C4 Si1 C3 111.25(13) . .
C5 Si1 C3 110.17(13) . .
C6 Si1 C3 107.71(13) . .
C13 Si2 C14 113.00(13) . .
C13 Si2 C15 106.97(15) . .
C14 Si2 C15 107.68(16) . .
C13 Si2 C12 106.10(13) . .
C14 Si2 C12 113.34(12) . .
C15 Si2 C12 109.55(13) . .
C22 Si3 C23 108.43(15) . .
C22 Si3 C24 109.78(14) . .
C23 Si3 C24 109.38(15) . .
C22 Si3 C21 110.65(12) . .
C23 Si3 C21 107.49(13) . .
C24 Si3 C21 111.04(12) . .
C19 P1 C10 109.97(12) . .
C19 P1 C1 108.41(11) . .
C10 P1 C1 109.11(11) . .
C19 P1 Cu1 109.77(8) . .
C10 P1 Cu1 110.95(8) . .
C1 P1 Cu1 108.58(8) . .
C2 S1 Cu1 104.50(8) . .
C11 S2 Cu1 105.78(9) . .
C20 S3 Cu1 104.35(8) . .
N1 Cu1 P1 179.27(6) . .
N1 Cu1 S1 100.02(6) . .
P1 Cu1 S1 80.45(2) . .
N1 Cu1 S2 99.93(6) . .
P1 Cu1 S2 80.27(2) . .
S1 Cu1 S2 120.83(3) . .
N1 Cu1 S3 100.48(6) . .
P1 Cu1 S3 78.81(2) . .
S1 Cu1 S3 116.65(3) . .
S2 Cu1 S3 113.42(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.388(3) .
C1 C2 1.404(3) .
C1 P1 1.796(2) .
C2 C3 1.420(3) .
C2 S1 1.765(2) .
C3 C7 1.398(3) .
C3 Si1 1.881(3) .
C4 Si1 1.859(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 Si1 1.860(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 Si1 1.868(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.389(4) .
C7 H7 0.9500 .
C8 C9 1.383(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C18 1.387(3) .
C10 C11 1.403(3) .
C10 P1 1.794(2) .
C11 C12 1.414(3) .
C11 S2 1.772(2) .
C12 C16 1.407(3) .
C12 Si2 1.887(3) .
C13 Si2 1.858(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 Si2 1.865(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 Si2 1.870(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.390(4) .
C16 H16 0.9500 .
C17 C18 1.377(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C27 1.393(3) .
C19 C20 1.404(3) .
C19 P1 1.791(2) .
C20 C21 1.412(3) .
C20 S3 1.769(2) .
C21 C25 1.400(3) .
C21 Si3 1.894(2) .
C22 Si3 1.858(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 Si3 1.865(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 Si3 1.872(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.386(3) .
C25 H25 0.9500 .
C26 C27 1.384(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 N1 1.494(3) .
C28 C29 1.541(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N2 1.463(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N2 1.468(3) .
C30 C31 1.547(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N1 1.498(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N1 1.490(3) .
C32 C33 1.549(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N2 1.459(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.369(5) .
C34 C36 1.393(5) 2_576
C34 H34 0.9500 .
C35 C36 1.378(5) .
C35 H35 0.9500 .
C36 C34 1.393(5) 2_576
C36 H36 0.9500 .
N1 Cu1 2.0080(18) .
P1 Cu1 2.1465(7) .
S1 Cu1 2.3298(7) .
S2 Cu1 2.3390(7) .
S3 Cu1 2.3421(7) .
