#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305334.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_4305334
loop_
_publ_author_name
'Meisu Zhou'
'Yanping Song'
'Tao Gong'
'Hongbo Tong'
'Jianping Guo'
'Linhong Weng'
'Diansheng Liu'
_publ_section_title
;
Synthesis and Structures of Selected Triazapentadienate of Li, Mn, Fe, Co,
Ni, Cu(I), and Cu(II) using 2,4-N,N'-Disubstituted
1,3,5-Triazapentadienate Anions as Ancillary Ligands:
[N(Ar)C(NMe2)NC(NMe2)N(R)]- (Ar = Ph, 2,6-iPr2-C6H3; R = H, SiMe3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6692
_journal_page_last               6700
_journal_paper_doi               10.1021/ic800320e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H55 Cl2 Cu N5 P Si'
_chemical_formula_weight         799.39
_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                94.386(2)
_cell_angle_beta                 96.268(2)
_cell_angle_gamma                102.157(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7388(14)
_cell_length_b                   13.984(2)
_cell_length_c                   16.228(2)
_cell_measurement_temperature    213(2)
_cell_volume                     2136.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       Ω
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8883
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+1.4388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6192
_reflns_number_total             7382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800320e-file001_7.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2136.2(5)
_cod_database_code               4305334
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.90056(4) 0.30272(3) 0.24066(2) 0.03172(15) Uani 1 1 d . . .
N1 N 0.7867(3) 0.30807(19) 0.33446(16) 0.0323(6) Uani 1 1 d . . .
N2 N 0.6314(3) 0.3863(2) 0.40362(17) 0.0405(7) Uani 1 1 d . . .
N3 N 0.6814(3) 0.4302(2) 0.27613(17) 0.0370(6) Uani 1 1 d . . .
N4 N 0.7034(4) 0.5093(3) 0.1609(2) 0.0575(9) Uani 1 1 d . . .
N5 N 0.8878(3) 0.43456(19) 0.20762(17) 0.0364(6) Uani 1 1 d . . .
P P 0.96806(9) 0.19056(6) 0.16584(5) 0.0339(2) Uani 1 1 d . . .
Si Si 1.04311(11) 0.51727(7) 0.20364(6) 0.0406(2) Uani 1 1 d . . .
C1 C 0.7750(4) 0.2327(2) 0.38880(19) 0.0341(7) Uani 1 1 d . . .
C2 C 0.6511(4) 0.1568(3) 0.3808(2) 0.0410(8) Uani 1 1 d . . .
C3 C 0.6483(5) 0.0809(3) 0.4311(3) 0.0579(11) Uani 1 1 d . . .
H3 H 0.5658 0.0309 0.4271 0.069 Uiso 1 1 calc R . .
C4 C 0.7636(5) 0.0769(3) 0.4868(3) 0.0658(12) Uani 1 1 d . . .
H4 H 0.7605 0.0237 0.5192 0.079 Uiso 1 1 calc R . .
C5 C 0.8835(5) 0.1511(3) 0.4950(3) 0.0556(10) Uani 1 1 d . . .
H5 H 0.9616 0.1484 0.5336 0.067 Uiso 1 1 calc R . .
C6 C 0.8912(4) 0.2293(3) 0.4476(2) 0.0435(8) Uani 1 1 d . . .
C7 C 1.0259(4) 0.3098(3) 0.4581(3) 0.0562(10) Uani 1 1 d . . .
H7 H 1.0058 0.3647 0.4272 0.067 Uiso 1 1 calc R . .
C8 C 1.0721(6) 0.3496(5) 0.5502(3) 0.0836(16) Uani 1 1 d . . .
H8A H 1.0962 0.2976 0.5813 0.125 Uiso 1 1 calc R . .
H8B H 0.9951 0.3724 0.5727 0.125 Uiso 1 1 calc R . .
H8C H 1.1540 0.4037 0.5545 0.125 Uiso 1 1 calc R . .
C9 C 1.1436(5) 0.2736(4) 0.4219(3) 0.0775(15) Uani 1 1 d . . .
H9A H 1.1688 0.2221 0.4532 0.116 Uiso 1 1 calc R . .
H9B H 1.2254 0.3276 0.4249 0.116 Uiso 1 1 calc R . .
H9C H 1.1123 0.2477 0.3641 0.116 Uiso 1 1 calc R . .
C10 C 0.5263(4) 0.1546(3) 0.3152(2) 0.0475(9) Uani 1 1 d . . .
H10 H 0.5290 0.2232 0.3028 0.057 Uiso 1 1 calc R . .
C11 C 0.3829(5) 0.1149(6) 0.3447(4) 0.102(2) Uani 1 1 d . . .
H11A H 0.3072 0.1194 0.3020 0.153 Uiso 1 1 calc R . .
H11B H 0.3752 0.1533 0.3956 0.153 Uiso 1 1 calc R . .
H11C H 0.3754 0.0467 0.3551 0.153 Uiso 1 1 calc R . .
C12 C 0.5386(7) 0.0968(4) 0.2359(3) 0.0856(16) Uani 1 1 d . . .
H12A H 0.6247 0.1270 0.2143 0.128 Uiso 1 1 calc R . .
H12B H 0.4574 0.0960 0.1952 0.128 Uiso 1 1 calc R . .
H12C H 0.5417 0.0300 0.2466 0.128 Uiso 1 1 calc R . .
C13 C 0.7074(3) 0.3744(2) 0.33712(19) 0.0330(7) Uani 1 1 d . . .
C14 C 0.6919(5) 0.3884(4) 0.4883(2) 0.0618(12) Uani 1 1 d . . .
H14A H 0.6315 0.3397 0.5157 0.093 Uiso 1 1 calc R . .
H14B H 0.7001 0.4532 0.5171 0.093 Uiso 1 1 calc R . .
H14C H 0.7850 0.3737 0.4897 0.093 Uiso 1 1 calc R . .
C15 C 0.5228(4) 0.4436(3) 0.3935(2) 0.0525(10) Uani 1 1 d . . .
H15A H 0.5672 0.5131 0.4017 0.079 Uiso 1 1 calc R . .
H15B H 0.4577 0.4283 0.4342 0.079 Uiso 1 1 calc R . .
H15C H 0.4714 0.4275 0.3378 0.079 Uiso 1 1 calc R . .
C16 C 0.7615(4) 0.4550(2) 0.2168(2) 0.0382(8) Uani 1 1 d . . .
C17 C 0.5804(6) 0.5489(4) 0.1762(3) 0.0768(15) Uani 1 1 d . . .
H17A H 0.4948 0.5029 0.1504 0.115 Uiso 1 1 calc R . .
H17B H 0.5868 0.6111 0.1525 0.115 Uiso 1 1 calc R . .
H17C H 0.5778 0.5591 0.2357 0.115 Uiso 1 1 calc R . .
C18 C 0.7395(5) 0.5121(4) 0.0770(3) 0.0640(12) Uani 1 1 d . . .
H18A H 0.8088 0.4726 0.0694 0.096 Uiso 1 1 calc R . .
H18B H 0.7790 0.5795 0.0677 0.096 Uiso 1 1 calc R . .
H18C H 0.6551 0.4862 0.0376 0.096 Uiso 1 1 calc R . .
C19 C 1.1732(5) 0.5036(3) 0.2930(3) 0.0612(11) Uani 1 1 d . . .
H19A H 1.1347 0.5138 0.3448 0.092 Uiso 1 1 calc R . .
H19B H 1.2609 0.5518 0.2933 0.092 Uiso 1 1 calc R . .
H19C H 1.1915 0.4380 0.2873 0.092 Uiso 1 1 calc R . .
C20 C 1.1251(4) 0.4950(3) 0.1080(3) 0.0570(10) Uani 1 1 d . . .
H20A H 1.1242 0.4255 0.0981 0.086 Uiso 1 1 calc R . .
H20B H 1.2221 0.5327 0.1150 0.086 Uiso 1 1 calc R . .
H20C H 1.0719 0.5150 0.0608 0.086 Uiso 1 1 calc R . .
C21 C 1.0221(6) 0.6478(3) 0.2135(4) 0.0782(15) Uani 1 1 d . . .
H21A H 0.9746 0.6618 0.1616 0.117 Uiso 1 1 calc R . .
H21B H 1.1147 0.6919 0.2259 0.117 Uiso 1 1 calc R . .
H21C H 0.9662 0.6573 0.2582 0.117 Uiso 1 1 calc R . .
C22 C 0.8342(4) 0.1543(3) 0.0745(2) 0.0387(8) Uani 1 1 d . . .
C23 C 0.7706(4) 0.0577(3) 0.0455(2) 0.0492(9) Uani 1 1 d . . .
H23 H 0.7945 0.0063 0.0741 0.059 Uiso 1 1 calc R . .
C24 C 0.6724(5) 0.0365(3) -0.0251(3) 0.0634(12) Uani 1 1 d . . .
H24 H 0.6290 -0.0293 -0.0440 0.076 Uiso 1 1 calc R . .
C25 C 0.6383(5) 0.1103(4) -0.0673(3) 0.0664(12) Uani 1 1 d . . .
H25 H 0.5720 0.0954 -0.1156 0.080 Uiso 1 1 calc R . .
C26 C 0.7008(5) 0.2073(3) -0.0393(3) 0.0609(11) Uani 1 1 d . . .
H26 H 0.6773 0.2582 -0.0687 0.073 Uiso 1 1 calc R . .
C27 C 0.7969(4) 0.2289(3) 0.0310(2) 0.0497(9) Uani 1 1 d . . .
H27 H 0.8382 0.2949 0.0503 0.060 Uiso 1 1 calc R . .
C28 C 1.1322(4) 0.2224(2) 0.1185(2) 0.0379(8) Uani 1 1 d . . .
C29 C 1.1397(4) 0.2042(3) 0.0340(2) 0.0472(9) Uani 1 1 d . . .
H29 H 1.0574 0.1747 -0.0025 0.057 Uiso 1 1 calc R . .
C30 C 1.2686(5) 0.2295(3) 0.0036(3) 0.0627(12) Uani 1 1 d . . .
H30 H 1.2729 0.2175 -0.0537 0.075 Uiso 1 1 calc R . .
C31 C 1.3895(5) 0.2715(4) 0.0558(3) 0.0673(13) Uani 1 1 d . . .
H31 H 1.4764 0.2877 0.0344 0.081 Uiso 1 1 calc R . .
C32 C 1.3841(5) 0.2903(4) 0.1403(3) 0.0656(12) Uani 1 1 d . . .
H32 H 1.4671 0.3192 0.1764 0.079 Uiso 1 1 calc R . .
C33 C 1.2561(4) 0.2664(3) 0.1712(3) 0.0504(9) Uani 1 1 d . . .
H33 H 1.2524 0.2799 0.2285 0.060 Uiso 1 1 calc R . .
C34 C 0.9283(6) 0.0519(3) 0.2787(3) 0.0638(12) Uani 1 1 d . . .
H34 H 0.8807 0.0951 0.3050 0.077 Uiso 1 1 calc R . .
C35 C 0.9409(8) -0.0347(4) 0.3127(3) 0.095(2) Uani 1 1 d . . .
H35 H 0.9026 -0.0494 0.3621 0.114 Uiso 1 1 calc R . .
C36 C 1.0092(7) -0.0985(3) 0.2744(3) 0.0869(18) Uani 1 1 d . . .
H36 H 1.0171 -0.1572 0.2973 0.104 Uiso 1 1 calc R . .
C37 C 1.0660(6) -0.0766(3) 0.2025(3) 0.0674(13) Uani 1 1 d . . .
H37 H 1.1122 -0.1206 0.1760 0.081 Uiso 1 1 calc R . .
C38 C 1.0556(5) 0.0098(3) 0.1691(3) 0.0516(10) Uani 1 1 d . . .
H38 H 1.0965 0.0250 0.1206 0.062 Uiso 1 1 calc R . .
C39 C 0.9852(4) 0.0746(2) 0.2066(2) 0.0409(8) Uani 1 1 d . . .
C40 C 0.4487(12) 0.8057(9) 0.3760(6) 0.129(6) Uani 0.50 1 d PD A 1
H40A H 0.3719 0.7656 0.4009 0.155 Uiso 0.50 1 calc PR A 1
H40B H 0.4612 0.8747 0.3979 0.155 Uiso 0.50 1 calc PR A 1
C40A C 0.6042(11) 0.8174(11) 0.2971(9) 0.40(3) Uani 0.50 1 d PD A 2
H40C H 0.6463 0.8881 0.3037 0.477 Uiso 0.50 1 calc PR A 2
H40D H 0.6502 0.7839 0.2564 0.477 Uiso 0.50 1 calc PR A 2
Cl1 Cl 0.4153(6) 0.7916(3) 0.2709(4) 0.358(4) Uani 1 1 d DU . .
Cl2 Cl 0.6085(4) 0.7644(3) 0.3960(3) 0.2346(19) Uani 1 1 d DU . .
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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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
N5 Cu N1 95.31(11) . . ?
N5 Cu P 125.45(8) . . ?
N1 Cu P 136.94(8) . . ?
C13 N1 C1 121.5(3) . . ?
C13 N1 Cu 118.2(2) . . ?
C1 N1 Cu 119.5(2) . . ?
C13 N2 C14 122.1(3) . . ?
C13 N2 C15 117.8(3) . . ?
C14 N2 C15 113.6(3) . . ?
C16 N3 C13 126.5(3) . . ?
C16 N4 C18 121.8(3) . . ?
C16 N4 C17 121.6(3) . . ?
C18 N4 C17 115.3(3) . . ?
C16 N5 Si 126.9(2) . . ?
C16 N5 Cu 112.2(2) . . ?
Si N5 Cu 117.50(15) . . ?
C22 P C39 104.54(16) . . ?
C22 P C28 102.21(16) . . ?
C39 P C28 101.20(16) . . ?
C22 P Cu 105.95(11) . . ?
C39 P Cu 120.89(12) . . ?
C28 P Cu 119.72(11) . . ?
N5 Si C20 113.18(18) . . ?
N5 Si C19 108.11(17) . . ?
C20 Si C19 106.2(2) . . ?
N5 Si C21 112.5(2) . . ?
C20 Si C21 108.9(2) . . ?
C19 Si C21 107.6(2) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 N1 119.8(3) . . ?
C2 C1 N1 120.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C10 120.1(3) . . ?
C1 C2 C10 121.2(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C7 119.7(3) . . ?
C1 C6 C7 120.8(3) . . ?
C9 C7 C6 111.0(4) . . ?
C9 C7 C8 110.4(4) . . ?
C6 C7 C8 111.4(4) . . ?
C9 C7 H7 108.0 . . ?
C6 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C2 111.0(4) . . ?
C12 C10 C11 110.0(4) . . ?
C2 C10 C11 113.0(4) . . ?
C12 C10 H10 107.5 . . ?
C2 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N3 125.7(3) . . ?
N1 C13 N2 121.4(3) . . ?
N3 C13 N2 112.7(3) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 N5 127.7(3) . . ?
N3 C16 N4 112.9(3) . . ?
N5 C16 N4 119.4(3) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si C19 H19A 109.5 . . ?
Si C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si C20 H20A 109.5 . . ?
Si C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si C21 H21A 109.5 . . ?
Si C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 P 124.0(3) . . ?
C27 C22 P 117.4(3) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 118.7(3) . . ?
C29 C28 P 123.7(3) . . ?
C33 C28 P 117.6(3) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C39 C34 C35 120.3(4) . . ?
C39 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 118.8(3) . . ?
C34 C39 P 118.4(3) . . ?
C38 C39 P 122.9(3) . . ?
Cl1 C40 Cl2 103.3(5) . . ?
Cl1 C40 H40A 111.1 . . ?
Cl2 C40 H40A 111.1 . . ?
Cl1 C40 H40B 111.1 . . ?
Cl2 C40 H40B 111.1 . . ?
H40A C40 H40B 109.1 . . ?
Cl1 C40A Cl2 97.6(6) . . ?
Cl1 C40A H40C 112.2 . . ?
Cl2 C40A H40C 112.2 . . ?
Cl1 C40A H40D 112.2 . . ?
Cl2 C40A H40D 112.2 . . ?
H40C C40A H40D 109.8 . . ?
C40 Cl1 C40A 73.1(6) . . ?
C40 Cl2 C40A 70.5(6) . . ?
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
Cu N5 1.984(3) . ?
Cu N1 1.984(3) . ?
Cu P 2.1642(9) . ?
N1 C13 1.327(4) . ?
N1 C1 1.420(4) . ?
N2 C13 1.393(4) . ?
N2 C14 1.431(5) . ?
N2 C15 1.458(5) . ?
N3 C16 1.325(4) . ?
N3 C13 1.342(4) . ?
N4 C16 1.377(4) . ?
N4 C18 1.444(5) . ?
N4 C17 1.458(5) . ?
N5 C16 1.342(4) . ?
N5 Si 1.710(3) . ?
P C22 1.827(4) . ?
P C39 1.830(3) . ?
P C28 1.833(4) . ?
Si C20 1.857(4) . ?
Si C19 1.868(4) . ?
Si C21 1.876(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.415(5) . ?
C2 C3 1.386(5) . ?
C2 C10 1.520(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.522(6) . ?
C7 C9 1.504(6) . ?
C7 C8 1.537(6) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C12 1.497(6) . ?
C10 C11 1.533(6) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.383(5) . ?
C22 C27 1.390(5) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.360(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.365(6) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.388(5) . ?
C28 C33 1.396(5) . ?
C29 C30 1.386(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.365(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.385(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C39 1.379(5) . ?
C34 C35 1.391(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.372(7) . ?
C35 H35 0.9400 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9400 . ?
C37 C38 1.380(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.389(5) . ?
C38 H38 0.9400 . ?
C40 Cl1 1.690(9) . ?
C40 Cl2 1.777(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40A Cl1 1.795(10) . ?
C40A Cl2 1.820(10) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
