#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:14:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/92/1549244.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_1549244
loop_
_publ_author_name
'Parvin, Nasrina'
'Pal, Shiv'
'Echeverría, Jorge'
'Alvarez, Santiago'
'Khan, Shabana'
_publ_section_title
;
 Taming a monomeric
 [Cu(η⁶-C₆H₆)]⁺ complex with
 silylene.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4333
_journal_page_last               4337
_journal_paper_doi               10.1039/c8sc00459e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C27 H47 Cu N3 Si3, F6 Sb, 1.5(C6 H6)'
_chemical_formula_sum            'C36 H56 Cu F6 N3 Sb Si3'
_chemical_formula_weight         914.39
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-24 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.874(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.617(7)
_cell_length_b                   14.759(7)
_cell_length_c                   21.243(10)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.44
_cell_volume                     4362(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_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  0.1631
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick,G.M.(2012) SADABS.Bruker AXS Inc.,Madison,Wisconsin, USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6442
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7893
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0586
_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)+(0.0516P)²+20.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5006
_reflns_number_total             7893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc00459e2.cif
_cod_data_source_block           3_a
_cod_depositor_comments
'Adding full bibliography for 1549244--1549247.cif.'
_cod_original_cell_volume        4361(4)
_cod_database_code               1549244
_shelx_shelxl_version_number     2014/7
_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.
;
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
C33 C 0.9160(5) 0.8267(5) 0.5871(3) 0.086(4) Uani 1 1 d G .
H33 H 0.9520 0.8075 0.6291 0.103 Uiso 1 1 calc R U
C34 C 0.9301(4) 0.9127(5) 0.5652(4) 0.100(4) Uani 1 1 d G U
H34 H 0.9756 0.9512 0.5925 0.120 Uiso 1 1 calc R U
C35 C 0.8763(5) 0.9413(4) 0.5024(4) 0.099(4) Uani 1 1 d G U
H35 H 0.8858 0.9989 0.4877 0.119 Uiso 1 1 calc R U
C31 C 0.8083(5) 0.8838(5) 0.4615(3) 0.085(4) Uani 1 1 d G .
H31 H 0.7723 0.9029 0.4195 0.102 Uiso 1 1 calc R U
C30 C 0.7941(4) 0.7977(5) 0.4834(3) 0.077(3) Uani 1 1 d G U
H30 H 0.7486 0.7593 0.4560 0.093 Uiso 1 1 calc R U
C32 C 0.8480(5) 0.7692(4) 0.5462(4) 0.080(3) Uani 1 1 d G .
H32 H 0.8385 0.7116 0.5608 0.096 Uiso 1 1 calc R U
C37 C 1.0199(4) 0.4897(4) 0.2483(3) 0.0175(13) Uani 1 1 d . .
C9 C 1.2797(4) 0.5242(4) 0.4580(3) 0.0262(15) Uani 1 1 d . .
H9 H 1.3457 0.5252 0.4650 0.031 Uiso 1 1 calc R U
C10 C 1.1054(4) 0.4941(4) 0.2209(3) 0.0254(15) Uani 1 1 d . .
H10A H 1.0948 0.5413 0.1884 0.038 Uiso 1 1 calc R U
H10B H 1.1119 0.4371 0.2010 0.038 Uiso 1 1 calc R U
H10C H 1.1631 0.5067 0.2564 0.038 Uiso 1 1 calc R U
C11 C 1.2426(5) 0.4754(4) 0.5002(3) 0.0270(16) Uani 1 1 d . .
H11 H 1.2835 0.4434 0.5354 0.032 Uiso 1 1 calc R U
C12 C 1.1198(4) 0.5703(4) 0.3948(3) 0.0186(14) Uani 1 1 d . .
C13 C 0.8226(5) 0.5985(4) 0.3303(3) 0.0300(16) Uani 1 1 d . .
H13A H 0.8551 0.5474 0.3189 0.045 Uiso 1 1 calc R U
H13B H 0.7742 0.5774 0.3488 0.045 Uiso 1 1 calc R U
H13C H 0.8682 0.6353 0.3622 0.045 Uiso 1 1 calc R U
C14 C 1.0344(5) 0.4113(4) 0.2986(3) 0.0252(15) Uani 1 1 d . .
H14A H 1.0964 0.4168 0.3312 0.038 Uiso 1 1 calc R U
H14B H 1.0305 0.3544 0.2760 0.038 Uiso 1 1 calc R U
H14C H 0.9853 0.4139 0.3199 0.038 Uiso 1 1 calc R U
C15 C 0.9270(5) 0.4742(4) 0.1917(3) 0.0292(16) Uani 1 1 d . .
H15A H 0.8744 0.4669 0.2093 0.044 Uiso 1 1 calc R U
H15B H 0.9334 0.4205 0.1678 0.044 Uiso 1 1 calc R U
H15C H 0.9150 0.5253 0.1623 0.044 Uiso 1 1 calc R U
C16 C 1.0830(4) 0.5215(4) 0.4382(3) 0.0263(15) Uani 1 1 d . .
H16 H 1.0172 0.5209 0.4320 0.032 Uiso 1 1 calc R U
C17 C 0.6768(5) 0.5899(5) 0.1963(3) 0.0357(18) Uani 1 1 d . .
H17A H 0.6530 0.6183 0.1538 0.054 Uiso 1 1 calc R U
H17B H 0.6242 0.5778 0.2133 0.054 Uiso 1 1 calc R U
H17C H 0.7080 0.5340 0.1921 0.054 Uiso 1 1 calc R U
C18 C 0.8212(5) 0.7217(5) 0.0707(3) 0.0322(17) Uani 1 1 d . .
H18A H 0.8864 0.7009 0.0806 0.048 Uiso 1 1 calc R U
H18B H 0.8071 0.7630 0.0341 0.048 Uiso 1 1 calc R U
H18C H 0.7783 0.6709 0.0595 0.048 Uiso 1 1 calc R U
C19 C 0.6751(5) 0.8112(5) 0.1236(3) 0.0377(18) Uani 1 1 d . .
H19A H 0.6371 0.7569 0.1155 0.056 Uiso 1 1 calc R U
H19B H 0.6570 0.8487 0.0848 0.056 Uiso 1 1 calc R U
H19C H 0.6645 0.8436 0.1600 0.056 Uiso 1 1 calc R U
C20 C 1.0569(5) 0.7818(4) 0.3778(3) 0.0303(17) Uani 1 1 d . .
C21 C 0.8690(5) 0.8926(4) 0.1594(4) 0.0373(18) Uani 1 1 d . .
H21A H 0.8547 0.9233 0.1951 0.056 Uiso 1 1 calc R U
H21B H 0.8477 0.9288 0.1200 0.056 Uiso 1 1 calc R U
H21C H 0.9371 0.8829 0.1706 0.056 Uiso 1 1 calc R U
C22 C 0.7013(5) 0.7626(5) 0.2826(4) 0.0354(18) Uani 1 1 d . .
H22A H 0.7423 0.8149 0.2924 0.053 Uiso 1 1 calc R U
H22B H 0.6860 0.7445 0.3216 0.053 Uiso 1 1 calc R U
H22C H 0.6431 0.7771 0.2482 0.053 Uiso 1 1 calc R U
C23 C 1.1583(5) 0.8106(5) 0.3808(4) 0.0414(19) Uani 1 1 d . .
H23A H 1.2023 0.7620 0.3985 0.062 Uiso 1 1 calc R U
H23B H 1.1766 0.8629 0.4086 0.062 Uiso 1 1 calc R U
H23C H 1.1599 0.8250 0.3371 0.062 Uiso 1 1 calc R U
C24 C 1.1444(5) 0.4745(5) 0.4899(3) 0.0345(18) Uani 1 1 d . .
H24 H 1.1197 0.4417 0.5184 0.041 Uiso 1 1 calc R U
C25 C 0.4447(7) 0.9268(5) 0.4701(4) 0.048(2) Uani 1 1 d . .
H25 H 0.4070 0.8780 0.4494 0.057 Uiso 1 1 calc R U
C26 C 0.5381(7) 0.9343(5) 0.4697(4) 0.050(2) Uani 1 1 d . .
H26 H 0.5642 0.8895 0.4497 0.060 Uiso 1 1 calc R U
C27 C 1.0513(6) 0.7580(5) 0.4466(3) 0.044(2) Uani 1 1 d . .
H27A H 0.9869 0.7403 0.4434 0.066 Uiso 1 1 calc R U
H27B H 1.0692 0.8099 0.4750 0.066 Uiso 1 1 calc R U
H27C H 1.0945 0.7089 0.4647 0.066 Uiso 1 1 calc R U
C28 C 0.5930(6) 1.0070(6) 0.4983(4) 0.053(2) Uani 1 1 d . .
H28 H 0.6557 1.0123 0.4966 0.063 Uiso 1 1 calc R U
C29 C 0.9841(6) 0.8575(5) 0.3488(4) 0.060(3) Uani 1 1 d . .
H29A H 0.9919 0.8782 0.3080 0.091 Uiso 1 1 calc R U
H29B H 0.9948 0.9069 0.3796 0.091 Uiso 1 1 calc R U
H29C H 0.9200 0.8346 0.3409 0.091 Uiso 1 1 calc R U
Sb1 Sb 0.47647(3) 0.65369(3) 0.36337(2) 0.02748(15) Uani 1 1 d . .
Cu1 Cu 1.06267(6) 0.74389(6) 0.18189(4) 0.0339(2) Uani 1 1 d . .
Si1 Si 0.97061(11) 0.69247(11) 0.24066(8) 0.0169(4) Uani 1 1 d . .
Si3 Si 0.76494(12) 0.66697(12) 0.25449(9) 0.0212(4) Uani 1 1 d . .
Si2 Si 0.80561(13) 0.78079(12) 0.14448(9) 0.0226(4) Uani 1 1 d . .
N3 N 0.8472(3) 0.7101(3) 0.2157(2) 0.0176(11) Uani 1 1 d . .
N1 N 1.0068(3) 0.5794(3) 0.2770(2) 0.0167(11) Uani 1 1 d . .
N2 N 1.0254(3) 0.7047(3) 0.3308(2) 0.0213(12) Uani 1 1 d . .
F006 F 0.3648(3) 0.5944(3) 0.3137(2) 0.0607(14) Uani 1 1 d . .
F008 F 0.5881(3) 0.7113(4) 0.4154(3) 0.0759(16) Uani 1 1 d . .
F00A F 0.4447(4) 0.7555(3) 0.3119(3) 0.092(2) Uani 1 1 d . .
F00C F 0.4112(4) 0.6970(3) 0.4211(3) 0.0775(17) Uani 1 1 d . .
F00D F 0.5072(3) 0.5502(3) 0.4178(3) 0.0748(16) Uani 1 1 d . .
F00G F 0.5443(4) 0.6063(4) 0.3113(3) 0.097(2) Uani 1 1 d . .
C36 C 1.2186(4) 0.5717(4) 0.4049(3) 0.0224(14) Uani 1 1 d . .
H36 H 1.2436 0.6042 0.3764 0.027 Uiso 1 1 calc R U
C5 C 1.0967(5) 0.7603(5) 0.0809(4) 0.0351(18) Uani 1 1 d . .
H5 H 1.0478 0.7446 0.0392 0.042 Uiso 1 1 calc R U
C1 C 1.0522(4) 0.6171(4) 0.3360(3) 0.0177(14) Uani 1 1 d . .
C4 C 1.1609(5) 0.6947(5) 0.1155(4) 0.0342(17) Uani 1 1 d . .
H4 H 1.1549 0.6324 0.0988 0.041 Uiso 1 1 calc R U
C6 C 1.0971(5) 0.8459(5) 0.1078(4) 0.0378(18) Uani 1 1 d . .
H6 H 1.0495 0.8913 0.0850 0.045 Uiso 1 1 calc R U
C2 C 1.2280(5) 0.7991(5) 0.2044(4) 0.0352(18) Uani 1 1 d . .
H2 H 1.2678 0.8105 0.2500 0.042 Uiso 1 1 calc R U
C7 C 1.1630(5) 0.8653(5) 0.1697(4) 0.041(2) Uani 1 1 d . .
H7 H 1.1597 0.9237 0.1909 0.050 Uiso 1 1 calc R U
C3 C 1.2270(5) 0.7142(5) 0.1767(4) 0.0337(17) Uani 1 1 d . .
H3 H 1.2653 0.6652 0.2033 0.040 Uiso 1 1 calc R U
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C31 120.0 . .
C34 C35 H35 120.0 . .
C31 C35 H35 120.0 . .
C30 C31 C35 120.0 . .
C30 C31 H31 120.0 . .
C35 C31 H31 120.0 . .
C31 C30 C32 120.0 . .
C31 C30 H30 120.0 . .
C32 C30 H30 120.0 . .
C30 C32 C33 120.0 . .
C30 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
N1 C37 C15 105.1(5) . .
N1 C37 C10 109.8(5) . .
C15 C37 C10 109.8(5) . .
N1 C37 C14 112.8(5) . .
C15 C37 C14 109.3(5) . .
C10 C37 C14 109.9(5) . .
C11 C9 C36 120.3(6) . .
C11 C9 H9 119.9 . .
C36 C9 H9 119.9 . .
C37 C10 H10A 109.5 . .
C37 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C37 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C24 C11 C9 119.8(6) . .
C24 C11 H11 120.1 . .
C9 C11 H11 120.1 . .
C36 C12 C16 119.7(5) . .
C36 C12 C1 120.5(5) . .
C16 C12 C1 119.8(5) . .
Si3 C13 H13A 109.5 . .
Si3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C37 C14 H14A 109.5 . .
C37 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C37 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C37 C15 H15A 109.5 . .
C37 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C37 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C24 C16 C12 119.8(6) . .
C24 C16 H16 120.1 . .
C12 C16 H16 120.1 . .
Si3 C17 H17A 109.5 . .
Si3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si2 C18 H18A 109.5 . .
Si2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si2 C19 H19A 109.5 . .
Si2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 C23 109.8(5) . .
N2 C20 C27 111.7(5) . .
C23 C20 C27 111.1(6) . .
N2 C20 C29 104.7(5) . .
C23 C20 C29 111.1(6) . .
C27 C20 C29 108.4(6) . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
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 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C16 C24 C11 120.9(6) . .
C16 C24 H24 119.6 . .
C11 C24 H24 119.6 . .
C26 C25 C28 119.2(8) . 3_676
C26 C25 H25 120.4 . .
C28 C25 H25 120.4 3_676 .
C28 C26 C25 120.7(8) . .
C28 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C20 C27 H27A 109.5 . .
C20 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C20 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 C25 120.0(8) . 3_676
C26 C28 H28 120.0 . .
C25 C28 H28 120.0 3_676 .
C20 C29 H29A 109.5 . .
C20 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C20 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
F00A Sb1 F00G 92.1(3) . .
F00A Sb1 F006 91.7(2) . .
F00G Sb1 F006 91.2(2) . .
F00A Sb1 F008 89.7(3) . .
F00G Sb1 F008 89.7(3) . .
F006 Sb1 F008 178.3(2) . .
F00A Sb1 F00C 91.4(3) . .
F00G Sb1 F00C 176.3(3) . .
F006 Sb1 F00C 89.9(2) . .
F008 Sb1 F00C 89.1(2) . .
F00A Sb1 F00D 178.5(3) . .
F00G Sb1 F00D 89.4(3) . .
F006 Sb1 F00D 88.3(2) . .
F008 Sb1 F00D 90.3(2) . .
F00C Sb1 F00D 87.0(3) . .
Si1 Cu1 C6 152.36(19) . .
Si1 Cu1 C5 151.12(19) . .
C6 Cu1 C5 34.3(2) . .
Si1 Cu1 C7 144.6(2) . .
C6 Cu1 C7 34.5(3) . .
C5 Cu1 C7 61.0(3) . .
Si1 Cu1 C4 142.58(18) . .
C6 Cu1 C4 60.8(3) . .
C5 Cu1 C4 33.9(2) . .
C7 Cu1 C4 70.5(3) . .
Si1 Cu1 C2 136.97(19) . .
C6 Cu1 C2 61.0(2) . .
C5 Cu1 C2 70.9(2) . .
C7 Cu1 C2 33.7(2) . .
C4 Cu1 C2 59.1(2) . .
Si1 Cu1 C3 136.41(17) . .
C6 Cu1 C3 70.9(2) . .
C5 Cu1 C3 60.0(2) . .
C7 Cu1 C3 59.3(2) . .
C4 Cu1 C3 33.0(2) . .
C2 Cu1 C3 32.5(2) . .
N3 Si1 N2 112.5(2) . .
N3 Si1 N1 113.6(2) . .
N2 Si1 N1 71.2(2) . .
N3 Si1 Cu1 121.74(18) . .
N2 Si1 Cu1 113.80(18) . .
N1 Si1 Cu1 113.38(16) . .
N3 Si1 C1 123.5(2) . .
N2 Si1 C1 35.9(2) . .
N1 Si1 C1 35.9(2) . .
Cu1 Si1 C1 114.76(16) . .
N3 Si3 C13 113.9(3) . .
N3 Si3 C17 109.8(3) . .
C13 Si3 C17 106.1(3) . .
N3 Si3 C22 110.5(3) . .
C13 Si3 C22 105.5(3) . .
C17 Si3 C22 111.0(3) . .
N3 Si2 C18 109.9(3) . .
N3 Si2 C21 110.5(3) . .
C18 Si2 C21 111.8(3) . .
N3 Si2 C19 113.4(3) . .
C18 Si2 C19 106.9(3) . .
C21 Si2 C19 104.1(3) . .
Si1 N3 Si3 126.4(3) . .
Si1 N3 Si2 113.5(3) . .
Si3 N3 Si2 120.1(3) . .
C1 N1 C37 131.2(5) . .
C1 N1 Si1 90.6(4) . .
C37 N1 Si1 133.3(4) . .
C1 N2 C20 131.0(5) . .
C1 N2 Si1 90.7(4) . .
C20 N2 Si1 135.8(4) . .
C9 C36 C12 119.6(6) . .
C9 C36 H36 120.2 . .
C12 C36 H36 120.2 . .
C6 C5 C4 119.9(7) . .
C6 C5 Cu1 72.2(4) . .
C4 C5 Cu1 75.1(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
Cu1 C5 H5 120.0 . .
N1 C1 N2 105.9(5) . .
N1 C1 C12 126.5(5) . .
N2 C1 C12 127.6(5) . .
N1 C1 Si1 53.5(3) . .
N2 C1 Si1 53.4(3) . .
C12 C1 Si1 170.7(4) . .
C3 C4 C5 120.9(7) . .
C3 C4 Cu1 76.1(4) . .
C5 C4 Cu1 71.0(4) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
Cu1 C4 H4 119.4 . .
C5 C6 C7 119.2(7) . .
C5 C6 Cu1 73.5(4) . .
C7 C6 Cu1 74.2(4) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
Cu1 C6 H6 120.3 . .
C3 C2 C7 119.4(7) . .
C3 C2 Cu1 74.7(4) . .
C7 C2 Cu1 70.2(4) . .
C3 C2 H2 120.1 . .
C7 C2 H2 120.1 . .
Cu1 C2 H2 120.1 . .
C6 C7 C2 120.7(7) . .
C6 C7 Cu1 71.3(4) . .
C2 C7 Cu1 76.0(4) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
Cu1 C7 H7 119.5 . .
C2 C3 C4 119.9(7) . .
C2 C3 Cu1 72.8(4) . .
C4 C3 Cu1 70.9(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
Cu1 C3 H3 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C33 C34 1.3900 .
C33 C32 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C31 1.3900 .
C35 H35 0.9300 .
C31 C30 1.3900 .
C31 H31 0.9300 .
C30 C32 1.3900 .
C30 H30 0.9300 .
C32 H32 0.9300 .
C37 N1 1.493(7) .
C37 C15 1.530(8) .
C37 C10 1.532(8) .
C37 C14 1.546(8) .
C9 C11 1.384(9) .
C9 C36 1.395(8) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C24 1.383(9) .
C11 H11 0.9300 .
C12 C36 1.393(8) .
C12 C16 1.401(8) .
C12 C1 1.502(8) .
C13 Si3 1.869(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C24 1.374(9) .
C16 H16 0.9300 .
C17 Si3 1.872(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 Si2 1.868(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 Si2 1.875(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N2 1.489(8) .
C20 C23 1.525(10) .
C20 C27 1.531(10) .
C20 C29 1.535(9) .
C21 Si2 1.871(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 Si3 1.886(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24 0.9300 .
C25 C26 1.373(11) .
C25 C28 1.392(11) 3_676
C25 H25 0.9300 .
C26 C28 1.366(11) .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C25 1.392(11) 3_676
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
Sb1 F00A 1.832(5) .
Sb1 F00G 1.835(5) .
Sb1 F006 1.867(4) .
Sb1 F008 1.871(5) .
Sb1 F00C 1.882(5) .
Sb1 F00D 1.886(5) .
Cu1 Si1 2.2307(19) .
Cu1 C6 2.342(7) .
Cu1 C5 2.359(7) .
Cu1 C7 2.379(6) .
Cu1 C4 2.412(7) .
Cu1 C2 2.454(7) .
Cu1 C3 2.477(7) .
Si1 N3 1.736(5) .
Si1 N2 1.843(5) .
Si1 N1 1.847(5) .
Si1 C1 2.296(6) .
Si3 N3 1.772(5) .
Si2 N3 1.783(5) .
N1 C1 1.345(7) .
N2 C1 1.346(7) .
C36 H36 0.9300 .
C5 C6 1.387(10) .
C5 C4 1.391(10) .
C5 H5 0.9800 .
C4 C3 1.392(10) .
C4 H4 0.9800 .
C6 C7 1.400(10) .
C6 H6 0.9800 .
C2 C3 1.382(10) .
C2 C7 1.403(10) .
C2 H2 0.9800 .
C7 H7 0.9800 .
C3 H3 0.9800 .
