# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_SK_CuCl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1474386'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H82 Cl2 Cu2 N6 Si6, C7 H8'
_chemical_formula_sum            'C49 H90 Cl2 Cu2 N6 Si6'
_chemical_formula_weight         1129.78

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.0995(16)
_cell_length_b                   16.235(2)
_cell_length_c                   17.997(3)
_cell_angle_alpha                84.770(4)
_cell_angle_beta                 72.241(4)
_cell_angle_gamma                74.247(4)
_cell_volume                     2972.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   0.6160
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M.(2012) SADABS.Bruker AXS Inc.,Madison,Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59699
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10781
_reflns_number_gt                6422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10781
_refine_ls_number_parameters     611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.81480(5) 0.28605(3) 0.52830(3) 0.01960(15) Uani 1 1 d . . . . .
Cu2 Cu 0.71107(5) 0.28226(3) 0.71112(3) 0.01920(15) Uani 1 1 d . . . . .
Cl2 Cl 0.88166(10) 0.18854(6) 0.62204(6) 0.0230(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67541(11) 0.38654(6) 0.61894(6) 0.0255(3) Uani 1 1 d . . . . .
Si4 Si 0.62318(11) 0.26292(6) 0.83673(7) 0.0152(3) Uani 1 1 d . . . . .
Si1 Si 0.85672(11) 0.27351(6) 0.40172(7) 0.0159(3) Uani 1 1 d . . . . .
Si2 Si 1.02820(12) 0.29621(7) 0.23248(7) 0.0187(3) Uani 1 1 d . . . . .
Si3 Si 1.07732(12) 0.34999(7) 0.37526(7) 0.0228(3) Uani 1 1 d . . . . .
Si6 Si 0.64315(12) 0.26552(7) 1.00562(7) 0.0229(3) Uani 1 1 d . . . . .
Si5 Si 0.80922(12) 0.34375(7) 0.86516(7) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.8318(3) 0.17608(17) 0.37075(17) 0.0127(8) Uani 1 1 d . . . . .
N5 N 0.5814(3) 0.15899(17) 0.86075(17) 0.0118(8) Uani 1 1 d . . . . .
N4 N 0.4432(3) 0.28046(17) 0.87596(17) 0.0118(8) Uani 1 1 d . . . . .
N3 N 0.9885(3) 0.30178(17) 0.33402(18) 0.0149(8) Uani 1 1 d . . . . .
N2 N 0.7124(3) 0.30234(18) 0.36509(17) 0.0120(8) Uani 1 1 d . . . . .
N6 N 0.6841(3) 0.29096(18) 0.90579(18) 0.0148(8) Uani 1 1 d . . . . .
C1 C 0.6045(4) 0.3813(2) 0.3665(2) 0.0157(10) Uani 1 1 d . . . . .
C2 C 0.7166(4) 0.2199(2) 0.3614(2) 0.0130(10) Uani 1 1 d . . . . .
C3 C 0.4551(4) 0.1967(2) 0.8731(2) 0.0137(10) Uani 1 1 d . U . . .
C4 C 0.6575(4) 0.0699(2) 0.8412(2) 0.0140(10) Uani 1 1 d . . . . .
C5 C 0.3485(4) 0.1539(2) 0.8808(2) 0.0130(10) Uani 1 1 d . . . . .
C6 C 0.8858(4) 0.0830(2) 0.3827(2) 0.0154(10) Uani 1 1 d . . . . .
C7 C 0.6713(4) 0.0502(2) 0.7574(2) 0.0216(11) Uani 1 1 d . . . . .
H7A H 0.7139 0.0889 0.7225 0.032 Uiso 1 1 calc R U . . .
H7B H 0.5861 0.0567 0.7514 0.032 Uiso 1 1 calc R U . . .
H7C H 0.7226 -0.0076 0.7454 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6138(4) 0.1834(2) 0.3501(2) 0.0139(10) Uani 1 1 d . . . . .
C9 C 0.3282(4) 0.3541(2) 0.8813(2) 0.0167(10) Uani 1 1 d . . . . .
C10 C 0.4682(4) 0.8193(2) 0.3854(2) 0.0200(10) Uani 1 1 d . . . . .
H10 H 0.3847 0.8176 0.3864 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5661(4) 0.7445(2) 0.3796(2) 0.0208(11) Uani 1 1 d . . . . .
H11 H 0.5477 0.6926 0.3764 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0226(4) 0.0751(2) 0.3878(2) 0.0256(11) Uani 1 1 d . . . . .
H12A H 1.0169 0.1057 0.4324 0.038 Uiso 1 1 calc R U . . .
H12B H 1.0719 0.0988 0.3414 0.038 Uiso 1 1 calc R U . . .
H12C H 1.0655 0.0159 0.3927 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8052(4) 0.0517(2) 0.4583(2) 0.0204(11) Uani 1 1 d . . . . .
H13A H 0.7183 0.0574 0.4555 0.031 Uiso 1 1 calc R U . . .
H13B H 0.8010 0.0851 0.5008 0.031 Uiso 1 1 calc R U . . .
H13C H 0.8450 -0.0074 0.4666 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3234(4) 0.1318(2) 0.8161(2) 0.0175(10) Uani 1 1 d . . . . .
H14 H 0.3698 0.1466 0.7666 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5204(4) 0.2010(2) 1.0371(2) 0.0267(11) Uani 1 1 d . . . . .
H15A H 0.5571 0.1460 1.0128 0.040 Uiso 1 1 calc R U . . .
H15B H 0.4436 0.2301 1.0221 0.040 Uiso 1 1 calc R U . . .
H15C H 0.4973 0.1937 1.0928 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5147(4) 0.1679(2) 0.4129(2) 0.0185(10) Uani 1 1 d . . . . .
H16 H 0.5110 0.1807 0.4630 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4947(4) 0.8966(2) 0.3898(2) 0.0237(11) Uani 1 1 d . . . . .
H17 H 0.4295 0.9473 0.3934 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6913(4) 0.7451(2) 0.3784(2) 0.0204(11) Uani 1 1 d . . . . .
C19 C 0.7166(4) 0.8230(3) 0.3827(2) 0.0249(11) Uani 1 1 d . . . . .
H19 H 0.8000 0.8254 0.3813 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5952(4) 0.0063(2) 0.8974(2) 0.0241(11) Uani 1 1 d . . . . .
H20A H 0.5104 0.0099 0.8920 0.036 Uiso 1 1 calc R U . . .
H20B H 0.5862 0.0196 0.9500 0.036 Uiso 1 1 calc R U . . .
H20C H 0.6498 -0.0507 0.8854 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8936(4) 0.0320(2) 0.3142(2) 0.0268(12) Uani 1 1 d . . . . .
H21A H 0.9429 0.0541 0.2668 0.040 Uiso 1 1 calc R U . . .
H21B H 0.8069 0.0367 0.3117 0.040 Uiso 1 1 calc R U . . .
H21C H 0.9360 -0.0270 0.3208 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7924(4) 0.0635(2) 0.8491(2) 0.0255(11) Uani 1 1 d . . . . .
H22A H 0.7838 0.0798 0.9008 0.038 Uiso 1 1 calc R U . . .
H22B H 0.8336 0.1010 0.8117 0.038 Uiso 1 1 calc R U . . .
H22C H 0.8449 0.0057 0.8398 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4865(4) 0.3816(2) 0.4370(2) 0.0277(12) Uani 1 1 d . . . . .
H23A H 0.5133 0.3735 0.4836 0.042 Uiso 1 1 calc R U . . .
H23B H 0.4491 0.3361 0.4325 0.042 Uiso 1 1 calc R U . . .
H23C H 0.4224 0.4354 0.4393 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5241(4) 0.1292(2) 0.2647(3) 0.0245(11) Uani 1 1 d . . . . .
H24 H 0.5275 0.1160 0.2148 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4252(4) 0.1146(2) 0.3284(3) 0.0254(12) Uani 1 1 d . . . . .
H25 H 0.3612 0.0917 0.3213 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6184(4) 0.1636(2) 0.2760(3) 0.0226(11) Uani 1 1 d . . . . .
H26 H 0.6854 0.1737 0.2332 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4204(4) 0.1334(2) 0.4018(3) 0.0224(11) Uani 1 1 d . . . . .
H27 H 0.3536 0.1230 0.4444 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1838(4) 0.0887(2) 0.9622(3) 0.0253(11) Uani 1 1 d . . . . .
H28 H 0.1360 0.0745 1.0115 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5666(4) 0.3907(2) 0.2917(2) 0.0242(11) Uani 1 1 d . . . . .
H29A H 0.5347 0.3428 0.2864 0.036 Uiso 1 1 calc R U . . .
H29B H 0.6417 0.3926 0.2481 0.036 Uiso 1 1 calc R U . . .
H29C H 0.4993 0.4427 0.2930 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1607(4) 0.0662(2) 0.8977(3) 0.0299(12) Uani 1 1 d . . . . .
H30 H 0.0982 0.0361 0.9032 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9223(4) 0.2516(3) 0.1950(2) 0.0302(12) Uani 1 1 d . . . . .
H31A H 0.8340 0.2864 0.2118 0.045 Uiso 1 1 calc R U . . .
H31B H 0.9251 0.1943 0.2146 0.045 Uiso 1 1 calc R U . . .
H31C H 0.9527 0.2509 0.1390 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2778(4) 0.1323(2) 0.9546(2) 0.0223(11) Uani 1 1 d . . . . .
H32 H 0.2937 0.1473 0.9987 0.027 Uiso 1 1 calc R U . . .
C33 C 1.2405(4) 0.3534(2) 0.3073(2) 0.0296(12) Uani 1 1 d . . . . .
H33A H 1.2308 0.3754 0.2575 0.044 Uiso 1 1 calc R U . . .
H33B H 1.2978 0.2967 0.3011 0.044 Uiso 1 1 calc R U . . .
H33C H 1.2770 0.3899 0.3283 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2298(4) 0.0879(2) 0.8243(3) 0.0258(11) Uani 1 1 d . . . . .
H34 H 0.2132 0.0729 0.7804 0.031 Uiso 1 1 calc R U . . .
C35 C 1.1951(4) 0.2245(2) 0.1908(2) 0.0339(12) Uani 1 1 d . . . . .
H35A H 1.2028 0.1711 0.2189 0.051 Uiso 1 1 calc R U . . .
H35B H 1.2598 0.2513 0.1951 0.051 Uiso 1 1 calc R U . . .
H35C H 1.2083 0.2142 0.1368 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6169(5) 0.8979(2) 0.3889(2) 0.0259(12) Uani 1 1 d . . . . .
H36 H 0.6343 0.9500 0.3926 0.031 Uiso 1 1 calc R U . . .
C37 C 0.6617(4) 0.4546(2) 0.3737(3) 0.0287(12) Uani 1 1 d . . . . .
H37A H 0.7397 0.4525 0.3311 0.043 Uiso 1 1 calc R U . . .
H37B H 0.6826 0.4493 0.4222 0.043 Uiso 1 1 calc R U . . .
H37C H 0.5988 0.5082 0.3722 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3793(4) 0.4327(2) 0.8762(3) 0.0386(14) Uani 1 1 d . . . . .
H38A H 0.4432 0.4342 0.8265 0.058 Uiso 1 1 calc R U . . .
H38B H 0.4191 0.4305 0.9171 0.058 Uiso 1 1 calc R U . . .
H38C H 0.3081 0.4832 0.8818 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7562(5) 0.4373(2) 0.8050(3) 0.0414(14) Uani 1 1 d . . . . .
H39A H 0.6837 0.4782 0.8373 0.062 Uiso 1 1 calc R U . . .
H39B H 0.7299 0.4190 0.7645 0.062 Uiso 1 1 calc R U . . .
H39C H 0.8274 0.4631 0.7820 0.062 Uiso 1 1 calc R U . . .
C40 C 1.0173(4) 0.4049(2) 0.1871(2) 0.0320(12) Uani 1 1 d . . . . .
H40A H 1.0780 0.4300 0.1992 0.048 Uiso 1 1 calc R U . . .
H40B H 0.9301 0.4403 0.2072 0.048 Uiso 1 1 calc R U . . .
H40C H 1.0383 0.4004 0.1315 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7951(4) 0.6621(2) 0.3731(2) 0.0357(13) Uani 1 1 d . . . . .
H41A H 0.8030 0.6312 0.3281 0.054 Uiso 1 1 calc R U . . .
H41B H 0.7713 0.6283 0.4192 0.054 Uiso 1 1 calc R U . . .
H41C H 0.8774 0.6738 0.3685 0.054 Uiso 1 1 calc R U . . .
C42 C 1.1139(4) 0.2895(3) 0.4618(2) 0.0391(13) Uani 1 1 d . . . . .
H42A H 1.1333 0.2292 0.4530 0.059 Uiso 1 1 calc R U . . .
H42B H 1.0393 0.3054 0.5068 0.059 Uiso 1 1 calc R U . . .
H42C H 1.1879 0.3026 0.4703 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5656(5) 0.3642(3) 1.0664(3) 0.0472(15) Uani 1 1 d . . . . .
H43A H 0.4904 0.3970 1.0515 0.071 Uiso 1 1 calc R U . . .
H43B H 0.6275 0.3979 1.0583 0.071 Uiso 1 1 calc R U . . .
H43C H 0.5392 0.3482 1.1205 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9568(4) 0.2681(3) 0.8073(3) 0.0412(13) Uani 1 1 d . . . . .
H44A H 0.9382 0.2479 0.7646 0.062 Uiso 1 1 calc R U . . .
H44B H 0.9832 0.2205 0.8397 0.062 Uiso 1 1 calc R U . . .
H44C H 1.0260 0.2963 0.7875 0.062 Uiso 1 1 calc R U . . .
C45 C 0.2253(4) 0.3538(3) 0.9583(3) 0.0452(15) Uani 1 1 d . . . . .
H45A H 0.2643 0.3485 1.0000 0.068 Uiso 1 1 calc R U . . .
H45B H 0.1882 0.3063 0.9604 0.068 Uiso 1 1 calc R U . . .
H45C H 0.1578 0.4063 0.9638 0.068 Uiso 1 1 calc R U . . .
C46 C 0.7910(4) 0.1995(3) 1.0324(3) 0.0396(13) Uani 1 1 d . . . . .
H46A H 0.8530 0.2330 1.0252 0.059 Uiso 1 1 calc R U . . .
H46B H 0.8303 0.1500 0.9996 0.059 Uiso 1 1 calc R U . . .
H46C H 0.7656 0.1816 1.0859 0.059 Uiso 1 1 calc R U . . .
C47 C 0.2737(4) 0.3568(3) 0.8146(3) 0.0407(14) Uani 1 1 d . . . . .
H47A H 0.2404 0.3076 0.8171 0.061 Uiso 1 1 calc R U . . .
H47B H 0.3415 0.3567 0.7664 0.061 Uiso 1 1 calc R U . . .
H47C H 0.2041 0.4079 0.8176 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9832(4) 0.4613(3) 0.4029(3) 0.0491(16) Uani 1 1 d . . . . .
H48A H 0.9050 0.4607 0.4445 0.074 Uiso 1 1 calc R U . . .
H48B H 0.9603 0.4913 0.3587 0.074 Uiso 1 1 calc R U . . .
H48C H 1.0356 0.4896 0.4199 0.074 Uiso 1 1 calc R U . . .
C49 C 0.8565(5) 0.3898(3) 0.9393(3) 0.0487(15) Uani 1 1 d . . . . .
H49A H 0.8872 0.3450 0.9728 0.073 Uiso 1 1 calc R U . . .
H49B H 0.7819 0.4309 0.9697 0.073 Uiso 1 1 calc R U . . .
H49C H 0.9247 0.4174 0.9136 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si1 2.1986(13) . ?
Cu1 Cl1 2.3003(11) . ?
Cu1 Cl2 2.3542(11) . ?
Cu2 Si4 2.2027(13) . ?
Cu2 Cl1 2.3022(11) . ?
Cu2 Cl2 2.3450(11) . ?
Si4 N6 1.730(3) . ?
Si4 N5 1.849(3) . ?
Si4 N4 1.854(3) . ?
Si4 C3 2.298(4) . ?
Si1 N3 1.735(3) . ?
Si1 N1 1.839(3) . ?
Si1 N2 1.844(3) . ?
Si1 C2 2.290(4) . ?
Si2 N3 1.749(3) . ?
Si2 C31 1.842(4) . ?
Si2 C40 1.865(4) . ?
Si2 C35 1.868(4) . ?
Si3 N3 1.762(3) . ?
Si3 C48 1.851(4) . ?
Si3 C42 1.856(4) . ?
Si3 C33 1.863(4) . ?
Si6 N6 1.753(3) . ?
Si6 C15 1.863(4) . ?
Si6 C43 1.870(4) . ?
Si6 C46 1.873(4) . ?
Si5 N6 1.763(3) . ?
Si5 C44 1.837(4) . ?
Si5 C39 1.851(4) . ?
Si5 C49 1.853(4) . ?
N1 C2 1.337(4) . ?
N1 C6 1.489(4) . ?
N5 C3 1.326(4) . ?
N5 C4 1.475(4) . ?
N4 C3 1.334(4) . ?
N4 C9 1.478(4) . ?
N2 C2 1.333(4) . ?
N2 C1 1.495(4) . ?
C1 C29 1.512(5) . ?
C1 C23 1.519(5) . ?
C1 C37 1.525(5) . ?
C2 C8 1.491(5) . ?
C3 C5 1.494(5) . ?
C4 C22 1.522(5) . ?
C4 C7 1.524(5) . ?
C4 C20 1.529(5) . ?
C5 C14 1.374(5) . ?
C5 C32 1.390(5) . ?
C6 C21 1.513(5) . ?
C6 C13 1.513(5) . ?
C6 C12 1.520(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C16 1.374(5) . ?
C8 C26 1.384(5) . ?
C9 C47 1.493(5) . ?
C9 C45 1.504(5) . ?
C9 C38 1.516(5) . ?
C10 C11 1.380(5) . ?
C10 C17 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C18 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C34 1.378(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C27 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C36 1.357(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 C41 1.506(5) . ?
C19 C36 1.390(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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 C25 1.378(6) . ?
C24 C26 1.384(5) . ?
C24 H24 0.9300 . ?
C25 C27 1.365(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C30 1.361(5) . ?
C28 C32 1.381(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C34 1.379(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
Si1 Cu1 Cl1 134.41(4) . . ?
Si1 Cu1 Cl2 131.00(4) . . ?
Cl1 Cu1 Cl2 94.20(4) . . ?
Si4 Cu2 Cl1 136.75(4) . . ?
Si4 Cu2 Cl2 128.81(4) . . ?
Cl1 Cu2 Cl2 94.39(4) . . ?
Cu2 Cl2 Cu1 83.79(4) . . ?
Cu1 Cl1 Cu2 85.97(4) . . ?
N6 Si4 N5 111.49(15) . . ?
N6 Si4 N4 109.84(15) . . ?
N5 Si4 N4 70.04(13) . . ?
N6 Si4 Cu2 121.37(12) . . ?
N5 Si4 Cu2 113.71(10) . . ?
N4 Si4 Cu2 119.35(11) . . ?
N6 Si4 C3 120.75(15) . . ?
N5 Si4 C3 35.23(12) . . ?
N4 Si4 C3 35.49(12) . . ?
Cu2 Si4 C3 117.78(11) . . ?
N3 Si1 N1 110.31(14) . . ?
N3 Si1 N2 110.44(15) . . ?
N1 Si1 N2 70.68(13) . . ?
N3 Si1 Cu1 123.00(12) . . ?
N1 Si1 Cu1 115.34(11) . . ?
N2 Si1 Cu1 115.47(11) . . ?
N3 Si1 C2 120.38(15) . . ?
N1 Si1 C2 35.72(12) . . ?
N2 Si1 C2 35.60(12) . . ?
Cu1 Si1 C2 116.62(11) . . ?
N3 Si2 C31 116.03(18) . . ?
N3 Si2 C40 110.90(16) . . ?
C31 Si2 C40 104.5(2) . . ?
N3 Si2 C35 111.08(17) . . ?
C31 Si2 C35 103.60(19) . . ?
C40 Si2 C35 110.3(2) . . ?
N3 Si3 C48 109.46(18) . . ?
N3 Si3 C42 111.81(18) . . ?
C48 Si3 C42 109.9(2) . . ?
N3 Si3 C33 112.95(17) . . ?
C48 Si3 C33 107.9(2) . . ?
C42 Si3 C33 104.7(2) . . ?
N6 Si6 C15 114.13(17) . . ?
N6 Si6 C43 111.30(18) . . ?
C15 Si6 C43 104.2(2) . . ?
N6 Si6 C46 110.47(18) . . ?
C15 Si6 C46 105.43(19) . . ?
C43 Si6 C46 111.0(2) . . ?
N6 Si5 C44 109.74(17) . . ?
N6 Si5 C39 111.53(18) . . ?
C44 Si5 C39 110.8(2) . . ?
N6 Si5 C49 113.44(19) . . ?
C44 Si5 C49 107.3(2) . . ?
C39 Si5 C49 103.9(2) . . ?
C2 N1 C6 131.3(3) . . ?
C2 N1 Si1 90.9(2) . . ?
C6 N1 Si1 133.6(3) . . ?
C3 N5 C4 131.6(3) . . ?
C3 N5 Si4 91.2(2) . . ?
C4 N5 Si4 132.7(2) . . ?
C3 N4 C9 130.4(3) . . ?
C3 N4 Si4 90.7(2) . . ?
C9 N4 Si4 135.6(2) . . ?
Si1 N3 Si2 126.44(19) . . ?
Si1 N3 Si3 113.91(18) . . ?
Si2 N3 Si3 119.34(18) . . ?
C2 N2 C1 131.0(3) . . ?
C2 N2 Si1 90.8(2) . . ?
C1 N2 Si1 134.9(2) . . ?
Si4 N6 Si6 127.15(18) . . ?
Si4 N6 Si5 112.99(18) . . ?
Si6 N6 Si5 119.67(18) . . ?
N2 C1 C29 110.7(3) . . ?
N2 C1 C23 111.3(3) . . ?
C29 C1 C23 110.9(3) . . ?
N2 C1 C37 104.7(3) . . ?
C29 C1 C37 110.0(3) . . ?
C23 C1 C37 109.0(3) . . ?
N2 C2 N1 105.8(3) . . ?
N2 C2 C8 127.5(3) . . ?
N1 C2 C8 126.6(3) . . ?
N2 C2 Si1 53.61(19) . . ?
N1 C2 Si1 53.40(19) . . ?
C8 C2 Si1 169.8(3) . . ?
N5 C3 N4 106.0(3) . . ?
N5 C3 C5 126.7(3) . . ?
N4 C3 C5 127.2(3) . . ?
N5 C3 Si4 53.55(19) . . ?
N4 C3 Si4 53.77(19) . . ?
C5 C3 Si4 169.3(3) . . ?
N5 C4 C22 105.9(3) . . ?
N5 C4 C7 110.7(3) . . ?
C22 C4 C7 109.1(3) . . ?
N5 C4 C20 111.4(3) . . ?
C22 C4 C20 109.5(3) . . ?
C7 C4 C20 110.2(3) . . ?
C14 C5 C32 119.4(4) . . ?
C14 C5 C3 121.2(4) . . ?
C32 C5 C3 119.3(4) . . ?
N1 C6 C21 110.9(3) . . ?
N1 C6 C13 110.9(3) . . ?
C21 C6 C13 110.9(3) . . ?
N1 C6 C12 104.8(3) . . ?
C21 C6 C12 109.8(3) . . ?
C13 C6 C12 109.4(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C8 C26 119.2(4) . . ?
C16 C8 C2 120.8(4) . . ?
C26 C8 C2 120.0(4) . . ?
N4 C9 C47 111.7(3) . . ?
N4 C9 C45 110.9(3) . . ?
C47 C9 C45 111.4(4) . . ?
N4 C9 C38 105.2(3) . . ?
C47 C9 C38 108.3(4) . . ?
C45 C9 C38 109.1(3) . . ?
C11 C10 C17 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C17 C10 H10 120.1 . . ?
C10 C11 C18 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C18 C11 H11 119.3 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C14 C5 120.3(4) . . ?
C34 C14 H14 119.8 . . ?
C5 C14 H14 119.8 . . ?
Si6 C15 H15A 109.5 . . ?
Si6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C27 120.2(4) . . ?
C8 C16 H16 119.9 . . ?
C27 C16 H16 119.9 . . ?
C36 C17 C10 119.4(4) . . ?
C36 C17 H17 120.3 . . ?
C10 C17 H17 120.3 . . ?
C19 C18 C11 118.3(4) . . ?
C19 C18 C41 121.8(4) . . ?
C11 C18 C41 119.9(4) . . ?
C18 C19 C36 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C36 C19 H19 120.1 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C26 C24 H24 120.4 . . ?
C27 C25 C24 120.5(4) . . ?
C27 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C26 C8 120.6(4) . . ?
C24 C26 H26 119.7 . . ?
C8 C26 H26 119.7 . . ?
C25 C27 C16 120.2(4) . . ?
C25 C27 H27 119.9 . . ?
C16 C27 H27 119.9 . . ?
C30 C28 C32 120.3(4) . . ?
C30 C28 H28 119.9 . . ?
C32 C28 H28 119.9 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C34 120.3(4) . . ?
C28 C30 H30 119.8 . . ?
C34 C30 H30 119.8 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C5 119.8(4) . . ?
C28 C32 H32 120.1 . . ?
C5 C32 H32 120.1 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C34 C30 119.8(4) . . ?
C14 C34 H34 120.1 . . ?
C30 C34 H34 120.1 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 C19 121.5(4) . . ?
C17 C36 H36 119.3 . . ?
C19 C36 H36 119.3 . . ?
C1 C37 H37A 109.5 . . ?
C1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C38 H38A 109.5 . . ?
C9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C41 H41A 109.5 . . ?
C18 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C18 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C44 H44A 109.5 . . ?
Si5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C45 H45A 109.5 . . ?
C9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si6 C46 H46A 109.5 . . ?
Si6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C47 H47A 109.5 . . ?
C9 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C9 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.099

_shelxl_version_number           2014/6


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_NP_170_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1535771'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H79.50 Ag F6 N6 Sb Si4 Sn2'
_chemical_formula_weight         1361.97

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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.748(3)
_cell_length_b                   19.935(4)
_cell_length_c                   20.701(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 107.03(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     6214(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             2726
_exptl_transmission_factor_min   0.5589
_exptl_transmission_factor_max   0.7074
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M(2012)SADABS.BrukerAXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95896
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1741
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5635
_reflns_number_gt                3519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+48.2216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     380
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7786(5) 0.6253(4) 0.3342(4) 0.055(2) Uani 1 1 d . . . A 1
C2 C 0.6973(5) 0.5134(4) 0.3209(4) 0.057(2) Uani 1 1 d . . . B 1
C3 C 0.8423(5) 0.6150(4) 0.4025(5) 0.069(2) Uani 1 1 d . . . A 1
C4 C 0.9265(5) 0.5891(5) 0.4088(5) 0.079(3) Uani 1 1 d . . . A 1
H4 H 0.9425 0.5776 0.3704 0.095 Uiso 1 1 calc R U . A 1
C5 C 0.8154(6) 0.7484(5) 0.3185(7) 0.099(4) Uani 1 1 d . . . C 1
C6 C 0.6381(7) 0.4811(5) 0.2566(6) 0.106(4) Uani 1 1 d . . . B 1
H6A H 0.6720 0.4733 0.2256 0.158 Uiso 1 1 calc R U . B 1
H6B H 0.5893 0.5105 0.2361 0.158 Uiso 1 1 calc R U . B 1
H6C H 0.6156 0.4392 0.2676 0.158 Uiso 1 1 calc R U . B 1
C7 C 0.8201(7) 0.6319(5) 0.4603(6) 0.093(3) Uani 1 1 d . . . A 1
H7 H 0.7647 0.6505 0.4565 0.112 Uiso 1 1 calc R U . A 1
C8 C 0.7748(7) 0.4682(5) 0.3494(6) 0.109(4) Uani 1 1 d . . . B 1
H8A H 0.8088 0.4845 0.3930 0.164 Uiso 1 1 calc R U . B 1
H8B H 0.8116 0.4674 0.3197 0.164 Uiso 1 1 calc R U . B 1
H8C H 0.7540 0.4237 0.3539 0.164 Uiso 1 1 calc R U . B 1
C9 C 0.9862(7) 0.5803(6) 0.4721(7) 0.101(4) Uani 1 1 d . . . A 1
H9 H 1.0426 0.5634 0.4761 0.121 Uiso 1 1 calc R U . A 1
C10 C 0.6424(8) 0.5210(5) 0.3694(6) 0.105(4) Uani 1 1 d . . . B 1
H10A H 0.5927 0.5498 0.3497 0.158 Uiso 1 1 calc R U . B 1
H10B H 0.6783 0.5403 0.4109 0.158 Uiso 1 1 calc R U . B 1
H10C H 0.6213 0.4778 0.3782 0.158 Uiso 1 1 calc R U . B 1
C11 C 0.9631(9) 0.5962(7) 0.5285(7) 0.116(4) Uani 1 1 d . . . A 1
H11 H 1.0041 0.5901 0.5707 0.139 Uiso 1 1 calc R U . A 1
C12 C 0.8475(13) 0.5788(10) 0.1907(10) 0.095(6) Uani 0.604(12) 1 d . U P D 1
H12A H 0.8795 0.6146 0.2184 0.143 Uiso 0.604(12) 1 calc R U P D 1
H12B H 0.8880 0.5517 0.1753 0.143 Uiso 0.604(12) 1 calc R U P D 1
H12C H 0.8191 0.5517 0.2167 0.143 Uiso 0.604(12) 1 calc R U P D 1
C16 C 0.7865(10) 0.7824(5) 0.3718(9) 0.169(8) Uani 1 1 d . . . . .
H16A H 0.8187 0.7644 0.4151 0.254 Uiso 1 1 calc R U . C 1
H16B H 0.7241 0.7752 0.3642 0.254 Uiso 1 1 calc R U . C 1
H16C H 0.7980 0.8296 0.3709 0.254 Uiso 1 1 calc R U . C 1
C17 C 0.7864(9) 0.7893(7) 0.2551(7) 0.137(5) Uani 1 1 d . U . . .
H17A H 0.7227 0.7909 0.2394 0.205 Uiso 1 1 calc R U . C 1
H17B H 0.8084 0.7692 0.2210 0.205 Uiso 1 1 calc R U . C 1
H17C H 0.8094 0.8340 0.2641 0.205 Uiso 1 1 calc R U . C 1
C19 C 0.7568(18) 0.5275(15) 0.0785(13) 0.151(13) Uani 0.604(12) 1 d . . P D 1
H19A H 0.8120 0.5045 0.0836 0.226 Uiso 0.604(12) 1 calc R U P D 1
H19B H 0.7303 0.5385 0.0318 0.226 Uiso 0.604(12) 1 calc R U P D 1
H19C H 0.7173 0.4990 0.0937 0.226 Uiso 0.604(12) 1 calc R U P D 1
Sn1 Sn 0.64800(3) 0.65279(3) 0.22640(3) 0.04990(19) Uani 1 1 d . . . . .
Ag1 Ag 0.5000 0.68950(4) 0.2500 0.0556(3) Uani 1 2 d S T P A .
Sb1 Sb 0.5000 0.88606(4) 0.2500 0.0890(3) Uani 1 2 d S T P . .
Si2 Si 0.7783(5) 0.6078(4) 0.1310(3) 0.075(2) Uani 0.604(12) 1 d . . P D 1
C13 C 0.8797(10) 0.6215(6) 0.5245(6) 0.113(4) Uani 1 1 d . . . . .
H13 H 0.8638 0.6312 0.5633 0.136 Uiso 1 1 calc R U . A 1
Si1 Si 0.5951(6) 0.6761(4) 0.0688(5) 0.078(3) Uani 0.604(12) 1 d . . P D 1
N1 N 0.7212(4) 0.5793(3) 0.2994(3) 0.0499(15) Uani 1 1 d . . . . .
N3 N 0.6686(5) 0.6349(4) 0.1353(4) 0.076(2) Uani 1 1 d . . . . .
F3 F 0.4866(6) 0.9516(4) 0.3098(4) 0.146(3) Uani 1 1 d . . . . .
F2 F 0.6181(7) 0.8965(7) 0.2938(6) 0.250(6) Uani 1 1 d . . . . .
C21 C 0.8301(15) 0.6719(11) 0.0873(12) 0.131(8) Uani 0.604(12) 1 d . U P D 1
H21A H 0.8453 0.7112 0.1151 0.197 Uiso 0.604(12) 1 calc R U P D 1
H21B H 0.7886 0.6837 0.0447 0.197 Uiso 0.604(12) 1 calc R U P D 1
H21C H 0.8827 0.6534 0.0798 0.197 Uiso 0.604(12) 1 calc R U P D 1
N2 N 0.7711(4) 0.6819(3) 0.2987(4) 0.0641(19) Uani 1 1 d . . . . .
C15 C 0.4881(19) 0.679(2) 0.0739(16) 0.168(17) Uani 0.604(12) 1 d . . P D 1
H15A H 0.4700 0.6342 0.0823 0.252 Uiso 0.604(12) 1 calc R U P D 1
H15B H 0.4492 0.6950 0.0321 0.252 Uiso 0.604(12) 1 calc R U P D 1
H15C H 0.4854 0.7078 0.1101 0.252 Uiso 0.604(12) 1 calc R U P D 1
C18 C 0.6200(17) 0.7685(10) 0.0677(12) 0.137(10) Uani 0.604(12) 1 d . . P D 1
H18A H 0.6017 0.7908 0.1025 0.205 Uiso 0.604(12) 1 calc R U P D 1
H18B H 0.5884 0.7870 0.0245 0.205 Uiso 0.604(12) 1 calc R U P D 1
H18C H 0.6826 0.7748 0.0755 0.205 Uiso 0.604(12) 1 calc R U P D 1
C20 C 0.6030(18) 0.6454(13) -0.0132(9) 0.144(11) Uani 0.604(12) 1 d . . P D 1
H20A H 0.6575 0.6608 -0.0200 0.216 Uiso 0.604(12) 1 calc R U P D 1
H20B H 0.5537 0.6622 -0.0487 0.216 Uiso 0.604(12) 1 calc R U P D 1
H20C H 0.6019 0.5973 -0.0135 0.216 Uiso 0.604(12) 1 calc R U P D 1
C14 C 0.9181(7) 0.7406(7) 0.3363(9) 0.165(7) Uani 1 1 d . . . . .
H14A H 0.9330 0.7205 0.2989 0.248 Uiso 1 1 calc R U . C 1
H14B H 0.9390 0.7125 0.3754 0.248 Uiso 1 1 calc R U . C 1
H14C H 0.9456 0.7839 0.3456 0.248 Uiso 1 1 calc R U . C 1
F1 F 0.5308(15) 0.8145(5) 0.3063(6) 0.152(7) Uani 0.604(12) 1 d . . P D 1
C21A C 0.770(2) 0.608(2) 0.0367(18) 0.144(14) Uani 0.396(12) 1 d . U P D 2
H21D H 0.7790 0.5706 0.0107 0.216 Uiso 0.396(12) 1 calc R U P D 2
H21E H 0.8240 0.6335 0.0522 0.216 Uiso 0.396(12) 1 calc R U P D 2
H21F H 0.7240 0.6365 0.0090 0.216 Uiso 0.396(12) 1 calc R U P D 2
C19A C 0.695(3) 0.4910(18) 0.093(3) 0.152(18) Uani 0.396(12) 1 d . . P D 2
H19D H 0.6777 0.4736 0.1302 0.227 Uiso 0.396(12) 1 calc R U P D 2
H19E H 0.7412 0.4636 0.0851 0.227 Uiso 0.396(12) 1 calc R U P D 2
H19F H 0.6446 0.4907 0.0529 0.227 Uiso 0.396(12) 1 calc R U P D 2
C12A C 0.8689(17) 0.5928(13) 0.2191(13) 0.065(7) Uani 0.396(12) 1 d . U P D 2
Si2A Si 0.7356(10) 0.5779(7) 0.1112(6) 0.087(3) Uani 0.396(12) 1 d . . P D 2
Si1A Si 0.5720(12) 0.6483(9) 0.0604(10) 0.115(6) Uani 0.396(12) 1 d . . P D 2
C20A C 0.520(3) 0.593(2) -0.004(2) 0.157(15) Uani 0.396(12) 1 d . U P D 2
H20D H 0.5550 0.5879 -0.0346 0.235 Uiso 0.396(12) 1 calc R U P D 2
H20E H 0.4623 0.6103 -0.0284 0.235 Uiso 0.396(12) 1 calc R U P D 2
H20F H 0.5128 0.5500 0.0148 0.235 Uiso 0.396(12) 1 calc R U P D 2
C15A C 0.468(3) 0.6863(18) 0.083(2) 0.071(9) Uani 0.396(12) 1 d . U P D 2
H15D H 0.4247 0.7004 0.0423 0.107 Uiso 0.396(12) 1 calc R U P D 2
H15E H 0.4870 0.7242 0.1124 0.107 Uiso 0.396(12) 1 calc R U P D 2
H15F H 0.4432 0.6529 0.1053 0.107 Uiso 0.396(12) 1 calc R U P D 2
C18A C 0.609(3) 0.724(2) 0.014(2) 0.163(16) Uani 0.396(12) 1 d . U P D 2
H18D H 0.5981 0.7140 -0.0330 0.245 Uiso 0.396(12) 1 calc R U P D 2
H18E H 0.6716 0.7326 0.0340 0.245 Uiso 0.396(12) 1 calc R U P D 2
H18F H 0.5763 0.7638 0.0187 0.245 Uiso 0.396(12) 1 calc R U P D 2
F1A F 0.444(2) 0.8344(11) 0.3076(10) 0.154(11) Uani 0.396(12) 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N2 1.333(9) . ?
C1 N1 1.342(9) . ?
C1 C3 1.488(12) . ?
C1 Sn1 2.613(8) . ?
C2 N1 1.471(9) . ?
C2 C8 1.492(11) . ?
C2 C10 1.512(12) . ?
C2 C6 1.527(12) . ?
C3 C7 1.383(13) . ?
C3 C4 1.394(11) . ?
C4 C9 1.383(14) . ?
C4 H4 0.9300 . ?
C5 C16 1.476(18) . ?
C5 N2 1.497(12) . ?
C5 C17 1.498(15) . ?
C5 C14 1.558(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C13 1.399(15) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.358(16) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.386(17) . ?
C11 H11 0.9300 . ?
C12 Si2 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 Si2 1.91(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Sn1 N3 2.036(7) . ?
Sn1 N2 2.153(7) . ?
Sn1 N1 2.176(6) . ?
Sn1 Ag1 2.6217(8) . ?
Ag1 Sn1 2.6217(8) 2_655 ?
Sb1 F1 1.816(11) . ?
Sb1 F1 1.816(11) 2_655 ?
Sb1 F2 1.827(10) . ?
Sb1 F2 1.827(10) 2_655 ?
Sb1 F3 1.853(7) 2_655 ?
Sb1 F3 1.853(7) . ?
Sb1 F1A 1.973(19) . ?
Sb1 F1A 1.973(19) 2_655 ?
Si2 N3 1.838(9) . ?
Si2 C21 1.88(2) . ?
C13 H13 0.9300 . ?
Si1 C15 1.72(3) . ?
Si1 N3 1.725(11) . ?
Si1 C20 1.84(2) . ?
Si1 C18 1.88(2) . ?
N3 Si2A 1.722(12) . ?
N3 Si1A 1.85(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21A Si2A 1.88(4) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C19A Si2A 1.85(4) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
Si1A C20A 1.74(4) . ?
Si1A C18A 1.98(4) . ?
Si1A C15A 1.98(4) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

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
N2 C1 N1 110.2(7) . . ?
N2 C1 C3 124.5(7) . . ?
N1 C1 C3 125.3(7) . . ?
N2 C1 Sn1 55.3(4) . . ?
N1 C1 Sn1 56.3(4) . . ?
C3 C1 Sn1 169.5(6) . . ?
N1 C2 C8 114.0(7) . . ?
N1 C2 C10 111.0(7) . . ?
C8 C2 C10 111.0(8) . . ?
N1 C2 C6 104.9(6) . . ?
C8 C2 C6 108.1(8) . . ?
C10 C2 C6 107.4(8) . . ?
C7 C3 C4 119.0(9) . . ?
C7 C3 C1 121.2(8) . . ?
C4 C3 C1 119.8(9) . . ?
C9 C4 C3 120.0(10) . . ?
C9 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C16 C5 N2 112.9(9) . . ?
C16 C5 C17 108.9(11) . . ?
N2 C5 C17 104.1(10) . . ?
C16 C5 C14 113.2(12) . . ?
N2 C5 C14 110.1(9) . . ?
C17 C5 C14 106.9(11) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C13 121.1(10) . . ?
C3 C7 H7 119.5 . . ?
C13 C7 H7 119.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C4 120.4(11) . . ?
C11 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C13 121.5(12) . . ?
C9 C11 H11 119.3 . . ?
C13 C11 H11 119.3 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
N3 Sn1 N2 109.7(3) . . ?
N3 Sn1 N1 109.2(2) . . ?
N2 Sn1 N1 60.9(2) . . ?
N3 Sn1 C1 117.1(3) . . ?
N2 Sn1 C1 30.6(2) . . ?
N1 Sn1 C1 30.9(2) . . ?
N3 Sn1 Ag1 127.8(2) . . ?
N2 Sn1 Ag1 117.60(19) . . ?
N1 Sn1 Ag1 112.17(15) . . ?
C1 Sn1 Ag1 114.83(17) . . ?
Sn1 Ag1 Sn1 147.57(4) . 2_655 ?
F1 Sb1 F1 76.4(8) . 2_655 ?
F1 Sb1 F2 74.3(8) . . ?
F1 Sb1 F2 116.7(9) 2_655 . ?
F1 Sb1 F2 116.7(9) . 2_655 ?
F1 Sb1 F2 74.3(8) 2_655 2_655 ?
F2 Sb1 F2 166.9(9) . 2_655 ?
F1 Sb1 F3 157.1(8) . 2_655 ?
F1 Sb1 F3 100.8(5) 2_655 2_655 ?
F2 Sb1 F3 87.3(5) . 2_655 ?
F2 Sb1 F3 83.5(5) 2_655 2_655 ?
F1 Sb1 F3 100.8(5) . . ?
F1 Sb1 F3 157.1(8) 2_655 . ?
F2 Sb1 F3 83.5(5) . . ?
F2 Sb1 F3 87.3(5) 2_655 . ?
F3 Sb1 F3 90.3(5) 2_655 . ?
F2 Sb1 F1A 109.4(10) . . ?
F2 Sb1 F1A 77.7(10) 2_655 . ?
F3 Sb1 F1A 158.5(11) 2_655 . ?
F3 Sb1 F1A 78.8(8) . . ?
F2 Sb1 F1A 77.7(10) . 2_655 ?
F2 Sb1 F1A 109.4(10) 2_655 2_655 ?
F3 Sb1 F1A 78.7(8) 2_655 2_655 ?
F3 Sb1 F1A 158.5(11) . 2_655 ?
F1A Sb1 F1A 117.1(17) . 2_655 ?
C12 Si2 N3 122.5(9) . . ?
C12 Si2 C21 110.2(12) . . ?
N3 Si2 C21 111.6(8) . . ?
C12 Si2 C19 96.4(12) . . ?
N3 Si2 C19 105.2(9) . . ?
C21 Si2 C19 109.0(13) . . ?
C11 C13 C7 118.1(12) . . ?
C11 C13 H13 120.9 . . ?
C7 C13 H13 120.9 . . ?
C15 Si1 N3 113.9(13) . . ?
C15 Si1 C20 113.4(15) . . ?
N3 Si1 C20 111.5(8) . . ?
C15 Si1 C18 100.6(16) . . ?
N3 Si1 C18 112.4(10) . . ?
C20 Si1 C18 104.1(12) . . ?
C1 N1 C2 129.8(7) . . ?
C1 N1 Sn1 92.8(4) . . ?
C2 N1 Sn1 133.0(5) . . ?
Si1 N3 Si2 121.5(5) . . ?
Si2A N3 Si1A 106.0(10) . . ?
Si2A N3 Sn1 131.4(5) . . ?
Si1 N3 Sn1 113.9(4) . . ?
Si2 N3 Sn1 120.2(4) . . ?
Si1A N3 Sn1 116.0(7) . . ?
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 . . ?
C1 N2 C5 129.7(8) . . ?
C1 N2 Sn1 94.1(5) . . ?
C5 N2 Sn1 132.9(5) . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2A C21A H21D 109.5 . . ?
Si2A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
Si2A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Si2A C19A H19D 109.5 . . ?
Si2A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
Si2A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N3 Si2A C19A 118.3(14) . . ?
N3 Si2A C21A 111.9(14) . . ?
C19A Si2A C21A 107(2) . . ?
C20A Si1A N3 129.9(18) . . ?
C20A Si1A C18A 105(2) . . ?
N3 Si1A C18A 103.3(15) . . ?
C20A Si1A C15A 101(2) . . ?
N3 Si1A C15A 113.0(16) . . ?
C18A Si1A C15A 102(2) . . ?
Si1A C20A H20D 109.5 . . ?
Si1A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
Si1A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
Si1A C15A H15D 109.5 . . ?
Si1A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si1A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si1A C18A H18D 109.5 . . ?
Si1A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
Si1A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.107


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_NP_168_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1535769'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_mo_NP_168_0m_a      
;
PROBLEM: Hirshfeld Test Diff for    C6     --  C9      ..        9.9 s.u.
RESPONSE: Both the atoms belongs to positionally disordered -tBu group
;
# Added during the CSD deposition process: Friday 03 March 2017 03:58 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 Br N2 Sn'
_chemical_formula_sum            'C15 H23 Br N2 Sn'
_chemical_formula_weight         429.95

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'
Br Br -0.2901 2.4595 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   6.2709(19)
_cell_length_b                   10.323(3)
_cell_length_c                   13.767(5)
_cell_angle_alpha                86.414(9)
_cell_angle_beta                 84.020(8)
_cell_angle_gamma                85.949(8)
_cell_volume                     882.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5722
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   0.5480
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15506
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3205
_reflns_number_gt                2141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+1.7767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3205
_refine_ls_number_parameters     178
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.71595(9) 0.96046(5) 0.74094(4) 0.0511(2) Uani 1 1 d . . . A 1
Br1 Br 0.30067(14) 0.93839(10) 0.74974(7) 0.0683(3) Uani 1 1 d . . . A 1
N2 N 0.7759(10) 0.7815(5) 0.8281(4) 0.0403(14) Uani 1 1 d . . . A 1
N1 N 0.7915(10) 0.7792(6) 0.6696(4) 0.0424(15) Uani 1 1 d . . . A 1
C1 C 0.8238(10) 0.7101(6) 0.7508(5) 0.0336(16) Uani 1 1 d . . . A 1
C10 C 0.8999(12) 0.5692(7) 0.7568(5) 0.0384(17) Uani 1 1 d . . . A 1
C2 C 0.8145(13) 0.7449(8) 0.5663(5) 0.0478(19) Uani 1 1 d . . . A 1
C15 C 1.1153(13) 0.5321(8) 0.7370(6) 0.0464(19) Uani 1 1 d . . . A 1
H15 H 1.2183 0.5957 0.7231 0.056 Uiso 1 1 calc R U . A 1
C6 C 0.8011(13) 0.7493(8) 0.9339(5) 0.0468(19) Uani 1 1 d . . . A 1
C13 C 1.0287(16) 0.3089(8) 0.7578(6) 0.057(2) Uani 1 1 d . . . A 1
H13 H 1.0725 0.2189 0.7574 0.069 Uiso 1 1 calc R U . A 1
C11 C 0.7515(14) 0.4761(8) 0.7773(6) 0.051(2) Uani 1 1 d . . . A 1
H11 H 0.6034 0.5016 0.7908 0.061 Uiso 1 1 calc R U . A 1
C14 C 1.1793(14) 0.4002(8) 0.7379(6) 0.057(2) Uani 1 1 d . . . A 1
H14 H 1.3269 0.3732 0.7247 0.068 Uiso 1 1 calc R U . A 1
C12 C 0.8180(15) 0.3469(8) 0.7780(7) 0.061(2) Uani 1 1 d . . . A 1
H12 H 0.7156 0.2832 0.7929 0.073 Uiso 1 1 calc R U . A 1
C4 C 1.0486(15) 0.7250(12) 0.5269(6) 0.079(3) Uani 1 1 d . . . A 1
H4A H 1.1259 0.7999 0.5409 0.119 Uiso 1 1 calc R U . A 1
H4B H 1.0590 0.7166 0.4560 0.119 Uiso 1 1 calc R U . A 1
H4C H 1.1122 0.6458 0.5583 0.119 Uiso 1 1 calc R U . A 1
C5 C 0.7154(19) 0.8589(10) 0.5098(7) 0.086(3) Uani 1 1 d . . . A 1
H5A H 0.5602 0.8667 0.5287 0.129 Uiso 1 1 calc R U . A 1
H5B H 0.7422 0.8456 0.4396 0.129 Uiso 1 1 calc R U . A 1
H5C H 0.7792 0.9386 0.5243 0.129 Uiso 1 1 calc R U . A 1
C3 C 0.6958(19) 0.6256(11) 0.5534(7) 0.087(3) Uani 1 1 d . . . A 1
H3A H 0.7719 0.5486 0.5820 0.131 Uiso 1 1 calc R U . A 1
H3B H 0.6888 0.6153 0.4836 0.131 Uiso 1 1 calc R U . A 1
H3C H 0.5498 0.6355 0.5864 0.131 Uiso 1 1 calc R U . A 1
C7 C 1.0225(14) 0.6970(12) 0.9491(6) 0.075(3) Uani 1 1 d . . . A 1
H7A H 1.0477 0.6105 0.9230 0.112 Uiso 1 1 calc R U . A 1
H7B H 1.0396 0.6907 1.0192 0.112 Uiso 1 1 calc R U . A 1
H7C H 1.1262 0.7553 0.9152 0.112 Uiso 1 1 calc R U . A 1
C8 C 0.6385(19) 0.6580(14) 0.9781(7) 0.112(5) Uani 1 1 d . . . A 1
H8A H 0.6626 0.5751 0.9465 0.167 Uiso 1 1 calc R U . A 1
H8B H 0.4939 0.6959 0.9687 0.167 Uiso 1 1 calc R U . A 1
H8C H 0.6526 0.6432 1.0483 0.167 Uiso 1 1 calc R U . A 1
C9 C 0.763(2) 0.8792(13) 0.9803(9) 0.115(4) Uani 1 1 d . U . A 1
H9A H 0.7911 0.8685 1.0491 0.172 Uiso 1 1 calc R U . A 1
H9B H 0.6131 0.9118 0.9762 0.172 Uiso 1 1 calc R U . A 1
H9C H 0.8588 0.9414 0.9456 0.172 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 N1 2.168(6) . ?
Sn1 N2 2.171(6) . ?
Sn1 Br1 2.6197(13) . ?
Sn1 C1 2.624(7) . ?
N2 C1 1.329(8) . ?
N2 C6 1.496(9) . ?
N1 C1 1.314(9) . ?
N1 C2 1.477(9) . ?
C1 C10 1.499(9) . ?
C10 C11 1.381(11) . ?
C10 C15 1.382(11) . ?
C2 C5 1.502(12) . ?
C2 C4 1.516(12) . ?
C2 C3 1.512(12) . ?
C15 C14 1.392(11) . ?
C15 H15 0.9500 . ?
C6 C8 1.494(13) . ?
C6 C7 1.484(12) . ?
C6 C9 1.515(14) . ?
C13 C12 1.357(12) . ?
C13 C14 1.376(12) . ?
C13 H13 0.9500 . ?
C11 C12 1.368(11) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
N1 Sn1 N2 60.2(2) . . ?
N1 Sn1 Br1 93.21(16) . . ?
N2 Sn1 Br1 94.35(16) . . ?
N1 Sn1 C1 30.0(2) . . ?
N2 Sn1 C1 30.4(2) . . ?
Br1 Sn1 C1 96.19(14) . . ?
C1 N2 C6 130.4(6) . . ?
C1 N2 Sn1 94.0(4) . . ?
C6 N2 Sn1 134.5(4) . . ?
C1 N1 C2 131.9(6) . . ?
C1 N1 Sn1 94.6(4) . . ?
C2 N1 Sn1 133.4(5) . . ?
N1 C1 N2 110.8(6) . . ?
N1 C1 C10 125.1(6) . . ?
N2 C1 C10 124.0(6) . . ?
N1 C1 Sn1 55.4(4) . . ?
N2 C1 Sn1 55.6(3) . . ?
C10 C1 Sn1 176.3(5) . . ?
C11 C10 C15 120.1(7) . . ?
C11 C10 C1 119.4(7) . . ?
C15 C10 C1 120.4(7) . . ?
N1 C2 C5 106.2(7) . . ?
N1 C2 C4 111.5(7) . . ?
C5 C2 C4 108.3(7) . . ?
N1 C2 C3 111.2(6) . . ?
C5 C2 C3 109.0(8) . . ?
C4 C2 C3 110.5(8) . . ?
C10 C15 C14 119.0(8) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C8 C6 C7 111.1(9) . . ?
C8 C6 N2 111.3(7) . . ?
C7 C6 N2 111.8(6) . . ?
C8 C6 C9 110.1(9) . . ?
C7 C6 C9 108.2(8) . . ?
N2 C6 C9 104.0(7) . . ?
C12 C13 C14 120.2(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.136


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_NP_66A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1474385'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;

_vrf_PLAT220_mo_NP_66A_0m_a      
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        9.5 Ratio 
RESPONSE: There is positional disorder in trimethylsilyl (-SiMe3) group
and the carbon atom realted to this group have high Ueq value.
;
_vrf_PLAT222_mo_NP_66A_0m_a      
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        9.7 Ratio 
RESPONSE: There is positional disorder in trimethylsilyl (-SiMe3) group
and the hydrogen atom realted to this group have unusual Uiso value.
;
_vrf_PLAT230_mo_NP_66A_0m_a      
;
PROBLEM: Hirshfeld Test Diff for    Si2    --  C47     ..       11.7 s.u
RESPONSE: There is positional disorder in trimethylsilyl (-SiMe3) group
and these atom are related to that group.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H89 Br2 Cu2 N6 Si6'
_chemical_formula_weight         1217.70

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.0391(10)
_cell_length_b                   16.2036(16)
_cell_length_c                   18.0379(16)
_cell_angle_alpha                85.486(2)
_cell_angle_beta                 72.999(2)
_cell_angle_gamma                75.928(2)
_cell_volume                     2992.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      22.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1274
_exptl_transmission_factor_min   0.5421
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M.(2012) SADABS.Bruker AXS Inc.,Madison,Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64740
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10828
_reflns_number_gt                6450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+21.7570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10828
_refine_ls_number_parameters     610
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br2 Br 0.90770(7) 0.68383(5) 0.62157(4) 0.0200(2) Uani 1 1 d . . . . .
Br1 Br 0.69549(8) 0.89571(5) 0.62416(4) 0.0235(2) Uani 1 1 d . . . . .
Cu2 Cu 0.83102(9) 0.78909(6) 0.52790(5) 0.0175(2) Uani 1 1 d . . . . .
Cu1 Cu 0.73310(9) 0.78163(6) 0.71639(5) 0.0193(2) Uani 1 1 d . . . . .
Si1 Si 0.6431(2) 0.75741(13) 0.84101(11) 0.0151(5) Uani 1 1 d . . . . .
Si4 Si 0.8625(2) 0.77844(13) 0.40130(12) 0.0152(5) Uani 1 1 d . . . . .
Si3 Si 0.6592(2) 0.74988(14) 1.01202(12) 0.0213(5) Uani 1 1 d . . . . .
Si6 Si 1.0242(2) 0.80380(14) 0.23117(12) 0.0211(5) Uani 1 1 d . . . . .
Si5 Si 1.0791(2) 0.86386(14) 0.37112(13) 0.0207(5) Uani 1 1 d . . . . .
Si2 Si 0.8178(2) 0.84502(16) 0.88438(15) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.4633(5) 0.7773(4) 0.8758(3) 0.0132(13) Uani 1 1 d . . . . .
N5 N 0.8336(6) 0.6807(4) 0.3707(3) 0.0151(14) Uani 1 1 d . . . . .
N2 N 0.5923(6) 0.6548(4) 0.8622(3) 0.0160(14) Uani 1 1 d . . . . .
N4 N 0.7139(5) 0.8053(4) 0.3689(3) 0.0132(13) Uani 1 1 d . . . . .
N3 N 0.7049(6) 0.7808(4) 0.9138(3) 0.0164(14) Uani 1 1 d . . . . .
N6 N 0.9905(6) 0.8096(4) 0.3317(3) 0.0160(14) Uani 1 1 d . . . . .
C1 C 0.6085(6) 0.8827(4) 0.3696(4) 0.0138(16) Uani 1 1 d . . . . .
C2 C 0.4497(7) 0.7512(5) 0.6208(4) 0.0197(18) Uani 1 1 d . . . . .
H2 H 0.4688 0.8032 0.6246 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3240(7) 0.7489(5) 0.6213(4) 0.0165(17) Uani 1 1 d . . . . .
C4 C 0.6132(7) 0.6862(4) 0.3524(4) 0.0171(17) Uani 1 1 d . . . . .
C5 C 0.7189(7) 0.7228(4) 0.3629(4) 0.0130(16) Uani 1 1 d . . . . .
C6 C 0.5149(7) 0.6695(4) 0.4165(4) 0.0158(17) Uani 1 1 d . . . . .
H6 H 0.5156 0.6801 0.4663 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5239(8) 0.6936(5) 1.0389(4) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.4479 0.7299 1.0284 0.041 Uiso 1 1 calc R U . . .
H7B H 0.5047 0.6793 1.0931 0.041 Uiso 1 1 calc R U . . .
H7C H 0.5492 0.6425 1.0090 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4680(7) 0.6945(5) 0.8732(4) 0.0146(17) Uani 1 1 d . . . . .
C9 C 0.8126(8) 0.5548(5) 0.4566(4) 0.0246(19) Uani 1 1 d . . . . .
H9A H 0.8153 0.5860 0.4990 0.037 Uiso 1 1 calc R U . . .
H9B H 0.8510 0.4956 0.4623 0.037 Uiso 1 1 calc R U . . .
H9C H 0.7238 0.5614 0.4567 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2976(8) 0.6715(5) 0.6163(4) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.2139 0.6689 0.6172 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6648(7) 0.5660(5) 0.8407(4) 0.0198(18) Uani 1 1 d . . . . .
C12 C 0.3534(7) 0.8511(5) 0.8815(4) 0.0188(18) Uani 1 1 d . . . . .
C13 C 0.6720(8) 0.5480(5) 0.7592(4) 0.0243(19) Uani 1 1 d . . . . .
H13A H 0.5860 0.5512 0.7554 0.036 Uiso 1 1 calc R U . . .
H13B H 0.7252 0.4920 0.7450 0.036 Uiso 1 1 calc R U . . .
H13C H 0.7095 0.5892 0.7248 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5172(8) 0.6003(5) 0.6096(4) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.5819 0.5505 0.6059 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5447(8) 0.6788(5) 0.6150(4) 0.0216(19) Uani 1 1 d . . . . .
H15 H 0.6280 0.6815 0.6146 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3939(8) 0.5970(5) 0.6099(4) 0.0247(19) Uani 1 1 d . . . . .
H16 H 0.3750 0.5450 0.6058 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9190(8) 0.7534(5) 0.1961(4) 0.026(2) Uani 1 1 d . . . . .
H17A H 0.9303 0.6950 0.2126 0.039 Uiso 1 1 calc R U . . .
H17B H 0.9422 0.7564 0.1405 0.039 Uiso 1 1 calc R U . . .
H17C H 0.8298 0.7827 0.2170 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6112(8) 0.6677(5) 0.2795(4) 0.0209(18) Uani 1 1 d . . . . .
H18 H 0.6768 0.6778 0.2364 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4166(7) 0.6372(5) 0.4057(5) 0.0217(19) Uani 1 1 d . . . . .
H19 H 0.3506 0.6264 0.4483 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2209(8) 0.8300(5) 0.6274(5) 0.030(2) Uani 1 1 d . . . . .
H20A H 0.1400 0.8171 0.6285 0.045 Uiso 1 1 calc R U . . .
H20B H 0.2465 0.8659 0.5835 0.045 Uiso 1 1 calc R U . . .
H20C H 0.2104 0.8589 0.6741 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4889(7) 0.8799(5) 0.4380(4) 0.0247(19) Uani 1 1 d . . . . .
H21A H 0.4510 0.8349 0.4305 0.037 Uiso 1 1 calc R U . . .
H21B H 0.4263 0.9332 0.4414 0.037 Uiso 1 1 calc R U . . .
H21C H 0.5142 0.8698 0.4851 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0276(7) 0.5808(5) 0.3820(5) 0.029(2) Uani 1 1 d . . . . .
H22A H 1.0748 0.6040 0.3348 0.043 Uiso 1 1 calc R U . . .
H22B H 1.0686 0.5220 0.3867 0.043 Uiso 1 1 calc R U . . .
H22C H 1.0274 0.6116 0.4254 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8003(8) 0.5576(5) 0.8480(5) 0.029(2) Uani 1 1 d . . . . .
H23A H 0.8423 0.5960 0.8122 0.044 Uiso 1 1 calc R U . . .
H23B H 0.8497 0.5002 0.8365 0.044 Uiso 1 1 calc R U . . .
H23C H 0.7948 0.5711 0.8999 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5726(8) 0.8924(5) 0.2938(4) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.6466 0.8996 0.2519 0.040 Uiso 1 1 calc R U . . .
H24B H 0.5021 0.9413 0.2963 0.040 Uiso 1 1 calc R U . . .
H24C H 0.5465 0.8425 0.2851 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2858(7) 0.6328(5) 0.9509(4) 0.0217(18) Uani 1 1 d . . . . .
H25 H 0.3038 0.6458 0.9953 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8882(7) 0.5886(4) 0.3805(4) 0.0175(17) Uani 1 1 d . . . . .
C27 C 0.3593(7) 0.6531(5) 0.8786(4) 0.0181(17) Uani 1 1 d . . . . .
C28 C 0.6623(8) 0.9571(5) 0.3797(5) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.6824 0.9517 0.4284 0.041 Uiso 1 1 calc R U . . .
H28B H 0.5987 1.0092 0.3788 0.041 Uiso 1 1 calc R U . . .
H28C H 0.7399 0.9578 0.3383 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8867(8) 0.5363(5) 0.3130(4) 0.026(2) Uani 1 1 d . . . . .
H29A H 0.7984 0.5420 0.3123 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9255 0.4775 0.3199 0.039 Uiso 1 1 calc R U . . .
H29C H 0.9351 0.5569 0.2648 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3283(7) 0.6363(5) 0.8134(5) 0.0244(19) Uani 1 1 d . . . . .
H30 H 0.3752 0.6517 0.7647 0.029 Uiso 1 1 calc R U . . .
C31 C 1.1227(8) 0.8069(6) 0.4568(5) 0.033(2) Uani 1 1 d . . . . .
H31A H 1.0498 0.8205 0.5021 0.050 Uiso 1 1 calc R U . . .
H31B H 1.1957 0.8241 0.4642 0.050 Uiso 1 1 calc R U . . .
H31C H 1.1452 0.7466 0.4483 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5132(8) 0.6344(5) 0.2698(5) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.5138 0.6214 0.2203 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4160(8) 0.6208(5) 0.3320(5) 0.026(2) Uani 1 1 d . . . . .
H33 H 0.3485 0.6002 0.3250 0.031 Uiso 1 1 calc R U . . .
C34 C 1.1906(8) 0.7398(6) 0.1876(5) 0.043(3) Uani 1 1 d . . . . .
H34A H 1.2524 0.7741 0.1826 0.064 Uiso 1 1 calc R U . . .
H34B H 1.1967 0.7206 0.1374 0.064 Uiso 1 1 calc R U . . .
H34C H 1.2091 0.6915 0.2203 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1854(8) 0.5931(5) 0.9571(5) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.1372 0.5786 1.0058 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4116(8) 0.9286(5) 0.8760(5) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.4464 0.9282 0.9190 0.057 Uiso 1 1 calc R U . . .
H36B H 0.3451 0.9796 0.8771 0.057 Uiso 1 1 calc R U . . .
H36C H 0.4800 0.9267 0.8284 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7981(8) 0.6741(5) 1.0376(5) 0.033(2) Uani 1 1 d . . . . .
H37A H 0.8375 0.6310 0.9987 0.049 Uiso 1 1 calc R U . . .
H37B H 0.7668 0.6480 1.0869 0.049 Uiso 1 1 calc R U . . .
H37C H 0.8614 0.7043 1.0404 0.049 Uiso 1 1 calc R U . . .
C38 C 1.0015(9) 0.9134(5) 0.1877(5) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.9111 0.9420 0.2042 0.054 Uiso 1 1 calc R U . . .
H38B H 1.0300 0.9096 0.1322 0.054 Uiso 1 1 calc R U . . .
H38C H 1.0519 0.9449 0.2046 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9860(8) 0.9740(5) 0.3975(6) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.9682 1.0038 0.3523 0.059 Uiso 1 1 calc R U . . .
H39B H 1.0360 1.0026 0.4177 0.059 Uiso 1 1 calc R U . . .
H39C H 0.9054 0.9727 0.4361 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5991(9) 0.8444(5) 1.0765(5) 0.037(2) Uani 1 1 d . . . . .
H40A H 0.6686 0.8724 1.0712 0.056 Uiso 1 1 calc R U . . .
H40B H 0.5692 0.8265 1.1293 0.056 Uiso 1 1 calc R U . . .
H40C H 0.5286 0.8831 1.0621 0.056 Uiso 1 1 calc R U . . .
C41 C 0.1563(8) 0.5751(6) 0.8925(5) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.0887 0.5484 0.8970 0.044 Uiso 1 1 calc R U . . .
C42 C 1.2371(8) 0.8711(6) 0.3012(5) 0.034(2) Uani 1 1 d . . . . .
H42A H 1.2935 0.8153 0.2922 0.050 Uiso 1 1 calc R U . . .
H42B H 1.2768 0.9069 0.3219 0.050 Uiso 1 1 calc R U . . .
H42C H 1.2229 0.8949 0.2531 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5990(8) 0.5028(5) 0.8961(5) 0.031(2) Uani 1 1 d . . . . .
H43A H 0.5906 0.5160 0.9486 0.046 Uiso 1 1 calc R U . . .
H43B H 0.6509 0.4460 0.8844 0.046 Uiso 1 1 calc R U . . .
H43C H 0.5142 0.5067 0.8901 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2286(8) 0.5968(5) 0.8200(5) 0.034(2) Uani 1 1 d . . . . .
H44 H 0.2095 0.5846 0.7757 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2932(9) 0.8551(5) 0.8161(5) 0.037(2) Uani 1 1 d . . . . .
H45A H 0.3592 0.8534 0.7675 0.055 Uiso 1 1 calc R U . . .
H45B H 0.2277 0.9071 0.8193 0.055 Uiso 1 1 calc R U . . .
H45C H 0.2542 0.8075 0.8199 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2530(8) 0.8543(5) 0.9601(5) 0.035(2) Uani 1 1 d . . . . .
H46A H 0.2106 0.8083 0.9645 0.053 Uiso 1 1 calc R U . . .
H46B H 0.1895 0.9075 0.9651 0.053 Uiso 1 1 calc R U . . .
H46C H 0.2953 0.8493 1.0003 0.053 Uiso 1 1 calc R U . . .
C47 C 0.9125(12) 0.8456(8) 0.9531(7) 0.076(4) Uani 1 1 d . U . . .
H47A H 0.8543 0.8575 1.0042 0.115 Uiso 1 1 calc R U . . .
H47B H 0.9616 0.8886 0.9378 0.115 Uiso 1 1 calc R U . . .
H47C H 0.9709 0.7909 0.9530 0.115 Uiso 1 1 calc R U . . .
C48 C 0.9357(14) 0.8186(10) 0.7955(9) 0.113(5) Uani 1 1 d . U . . .
H48A H 0.9356 0.7730 0.7673 0.136 Uiso 1 1 calc R U . . .
H48B H 0.9985 0.8501 0.7766 0.136 Uiso 1 1 calc R U . . .
C49 C 0.7234(15) 0.9594(10) 0.8891(9) 0.123(6) Uani 1 1 d . U . . .
H49A H 0.7195 0.9791 0.8380 0.185 Uiso 1 1 calc R U . . .
H49B H 0.7659 0.9938 0.9091 0.185 Uiso 1 1 calc R U . . .
H49C H 0.6367 0.9635 0.9225 0.185 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br2 Cu2 2.4822(11) . ?
Br2 Cu1 2.4828(12) . ?
Br1 Cu1 2.4297(12) . ?
Br1 Cu2 2.4360(12) . ?
Cu2 Si4 2.221(2) . ?
Cu1 Si1 2.222(2) . ?
Si1 N3 1.749(6) . ?
Si1 N1 1.852(6) . ?
Si1 N2 1.858(6) . ?
Si1 C8 2.306(7) . ?
Si4 N6 1.743(6) . ?
Si4 N4 1.842(6) . ?
Si4 N5 1.844(6) . ?
Si4 C5 2.290(7) . ?
Si3 N3 1.763(6) . ?
Si3 C7 1.862(8) . ?
Si3 C40 1.864(8) . ?
Si3 C37 1.865(8) . ?
Si6 N6 1.747(6) . ?
Si6 C17 1.840(8) . ?
Si6 C34 1.851(9) . ?
Si6 C38 1.874(8) . ?
Si5 N6 1.777(6) . ?
Si5 C39 1.850(8) . ?
Si5 C42 1.855(8) . ?
Si5 C31 1.863(8) . ?
Si2 C48 1.751(15) . ?
Si2 N3 1.754(6) . ?
Si2 C47 1.842(11) . ?
Si2 C49 1.887(15) . ?
N1 C8 1.333(9) . ?
N1 C12 1.468(9) . ?
N5 C5 1.326(9) . ?
N5 C26 1.484(9) . ?
N2 C8 1.330(9) . ?
N2 C11 1.486(9) . ?
N4 C5 1.336(9) . ?
N4 C1 1.487(9) . ?
C1 C28 1.511(10) . ?
C1 C24 1.519(10) . ?
C1 C21 1.528(9) . ?
C2 C15 1.357(10) . ?
C2 C3 1.395(10) . ?
C2 H2 0.9300 . ?
C3 C10 1.369(11) . ?
C3 C20 1.503(10) . ?
C4 C18 1.379(10) . ?
C4 C6 1.395(10) . ?
C4 C5 1.493(10) . ?
C6 C19 1.381(10) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C27 1.488(10) . ?
C9 C26 1.523(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C16 1.389(11) . ?
C10 H10 0.9300 . ?
C11 C13 1.498(10) . ?
C11 C23 1.511(11) . ?
C11 C43 1.534(10) . ?
C12 C45 1.503(11) . ?
C12 C46 1.519(10) . ?
C12 C36 1.528(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.374(11) . ?
C14 C15 1.393(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C32 1.379(11) . ?
C18 H18 0.9300 . ?
C19 C33 1.378(11) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C26 1.521(10) . ?
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 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.382(10) . ?
C25 C35 1.385(10) . ?
C25 H25 0.9300 . ?
C26 C29 1.543(10) . ?
C27 C30 1.380(10) . ?
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 C44 1.374(11) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.353(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C41 1.366(11) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C44 1.387(11) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9300 . ?
C48 H48B 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
Cu2 Br2 Cu1 81.92(4) . . ?
Cu1 Br1 Cu2 83.96(4) . . ?
Si4 Cu2 Br1 133.62(7) . . ?
Si4 Cu2 Br2 130.21(7) . . ?
Br1 Cu2 Br2 95.84(4) . . ?
Si1 Cu1 Br1 135.79(7) . . ?
Si1 Cu1 Br2 128.08(7) . . ?
Br1 Cu1 Br2 95.99(4) . . ?
N3 Si1 N1 110.2(3) . . ?
N3 Si1 N2 110.5(3) . . ?
N1 Si1 N2 70.0(3) . . ?
N3 Si1 Cu1 122.0(2) . . ?
N1 Si1 Cu1 117.8(2) . . ?
N2 Si1 Cu1 114.9(2) . . ?
N3 Si1 C8 119.8(3) . . ?
N1 Si1 C8 35.3(2) . . ?
N2 Si1 C8 35.2(3) . . ?
Cu1 Si1 C8 118.17(19) . . ?
N6 Si4 N4 110.5(3) . . ?
N6 Si4 N5 110.3(3) . . ?
N4 Si4 N5 70.6(3) . . ?
N6 Si4 Cu2 123.0(2) . . ?
N4 Si4 Cu2 115.5(2) . . ?
N5 Si4 Cu2 115.3(2) . . ?
N6 Si4 C5 119.7(3) . . ?
N4 Si4 C5 35.7(2) . . ?
N5 Si4 C5 35.4(2) . . ?
Cu2 Si4 C5 117.36(18) . . ?
N3 Si3 C7 114.7(3) . . ?
N3 Si3 C40 110.9(3) . . ?
C7 Si3 C40 104.7(4) . . ?
N3 Si3 C37 110.7(3) . . ?
C7 Si3 C37 105.1(4) . . ?
C40 Si3 C37 110.5(4) . . ?
N6 Si6 C17 116.1(3) . . ?
N6 Si6 C34 111.1(3) . . ?
C17 Si6 C34 104.2(4) . . ?
N6 Si6 C38 110.1(4) . . ?
C17 Si6 C38 104.1(4) . . ?
C34 Si6 C38 110.9(4) . . ?
N6 Si5 C39 110.7(3) . . ?
N6 Si5 C42 112.0(3) . . ?
C39 Si5 C42 107.1(4) . . ?
N6 Si5 C31 112.0(3) . . ?
C39 Si5 C31 110.1(4) . . ?
C42 Si5 C31 104.7(4) . . ?
C48 Si2 N3 115.6(6) . . ?
C48 Si2 C47 104.3(6) . . ?
N3 Si2 C47 114.0(4) . . ?
C48 Si2 C49 113.3(7) . . ?
N3 Si2 C49 107.7(5) . . ?
C47 Si2 C49 101.1(6) . . ?
C8 N1 C12 130.0(6) . . ?
C8 N1 Si1 91.3(4) . . ?
C12 N1 Si1 136.2(5) . . ?
C5 N5 C26 131.7(6) . . ?
C5 N5 Si4 91.0(4) . . ?
C26 N5 Si4 133.5(5) . . ?
C8 N2 C11 132.5(6) . . ?
C8 N2 Si1 91.1(4) . . ?
C11 N2 Si1 131.5(5) . . ?
C5 N4 C1 131.7(6) . . ?
C5 N4 Si4 90.8(4) . . ?
C1 N4 Si4 135.6(5) . . ?
Si1 N3 Si2 115.1(3) . . ?
Si1 N3 Si3 126.3(3) . . ?
Si2 N3 Si3 118.6(3) . . ?
Si4 N6 Si6 126.7(4) . . ?
Si4 N6 Si5 113.4(3) . . ?
Si6 N6 Si5 119.4(3) . . ?
N4 C1 C28 106.1(6) . . ?
N4 C1 C24 110.9(6) . . ?
C28 C1 C24 109.7(6) . . ?
N4 C1 C21 110.7(5) . . ?
C28 C1 C21 108.9(6) . . ?
C24 C1 C21 110.5(6) . . ?
C15 C2 C3 121.2(7) . . ?
C15 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C10 C3 C2 118.5(7) . . ?
C10 C3 C20 121.4(7) . . ?
C2 C3 C20 120.1(7) . . ?
C18 C4 C6 118.7(7) . . ?
C18 C4 C5 120.8(7) . . ?
C6 C4 C5 120.5(6) . . ?
N5 C5 N4 106.3(6) . . ?
N5 C5 C4 127.4(6) . . ?
N4 C5 C4 126.3(6) . . ?
N5 C5 Si4 53.7(4) . . ?
N4 C5 Si4 53.5(4) . . ?
C4 C5 Si4 170.1(5) . . ?
C19 C6 C4 119.8(7) . . ?
C19 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N1 106.0(6) . . ?
N2 C8 C27 125.8(7) . . ?
N1 C8 C27 128.2(6) . . ?
N2 C8 Si1 53.7(3) . . ?
N1 C8 Si1 53.4(3) . . ?
C27 C8 Si1 169.6(5) . . ?
C26 C9 H9A 109.5 . . ?
C26 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C26 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C16 120.9(8) . . ?
C3 C10 H10 119.5 . . ?
C16 C10 H10 119.5 . . ?
N2 C11 C13 110.8(6) . . ?
N2 C11 C23 106.7(6) . . ?
C13 C11 C23 109.9(6) . . ?
N2 C11 C43 110.4(6) . . ?
C13 C11 C43 109.5(6) . . ?
C23 C11 C43 109.6(6) . . ?
N1 C12 C45 112.4(6) . . ?
N1 C12 C46 111.3(6) . . ?
C45 C12 C46 111.8(7) . . ?
N1 C12 C36 105.1(6) . . ?
C45 C12 C36 108.8(7) . . ?
C46 C12 C36 107.0(7) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 119.5(8) . . ?
C16 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C2 C15 C14 120.0(8) . . ?
C2 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C16 C10 119.9(8) . . ?
C14 C16 H16 120.1 . . ?
C10 C16 H16 120.1 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C18 C4 120.9(7) . . ?
C32 C18 H18 119.6 . . ?
C4 C18 H18 119.6 . . ?
C33 C19 C6 120.2(7) . . ?
C33 C19 H19 119.9 . . ?
C6 C19 H19 119.9 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C26 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C35 119.9(7) . . ?
C27 C25 H25 120.1 . . ?
C35 C25 H25 120.1 . . ?
N5 C26 C22 106.0(6) . . ?
N5 C26 C9 111.0(6) . . ?
C22 C26 C9 109.2(6) . . ?
N5 C26 C29 111.4(6) . . ?
C22 C26 C29 110.1(6) . . ?
C9 C26 C29 109.1(6) . . ?
C30 C27 C25 119.3(7) . . ?
C30 C27 C8 121.7(6) . . ?
C25 C27 C8 119.0(7) . . ?
C1 C28 H28A 109.5 . . ?
C1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C30 C27 120.4(7) . . ?
C44 C30 H30 119.8 . . ?
C27 C30 H30 119.8 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C18 120.1(8) . . ?
C33 C32 H32 119.9 . . ?
C18 C32 H32 119.9 . . ?
C32 C33 C19 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
C19 C33 H33 119.8 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C35 C25 120.7(8) . . ?
C41 C35 H35 119.6 . . ?
C25 C35 H35 119.6 . . ?
C12 C36 H36A 109.5 . . ?
C12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 C44 119.4(8) . . ?
C35 C41 H41 120.3 . . ?
C44 C41 H41 120.3 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C43 H43A 109.5 . . ?
C11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C44 C41 120.2(8) . . ?
C30 C44 H44 119.9 . . ?
C41 C44 H44 119.9 . . ?
C12 C45 H45A 109.5 . . ?
C12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C12 C46 H46A 109.5 . . ?
C12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 120.0 . . ?
Si2 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         1.843
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.135


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_np_123_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1535770'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H82 Ag F6 N6 Sb Si6'
_chemical_formula_sum            'C42 H82 Ag F6 N6 Sb Si6'
_chemical_formula_weight         1183.29

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   14.897(6)
_cell_length_b                   28.235(12)
_cell_length_c                   14.912(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.587(11)
_cell_angle_gamma                90
_cell_volume                     6266(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   0.6930
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102096
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11322
_reflns_number_gt                8888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+7.7886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11322
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.000 0.000 527 80 ' '
2 0.010 0.500 0.500 527 80 ' '
# Missing Reflections Below sin(th)/lambda= 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.547
0 2 0 1.442
1 2 0 1.988
-1 0 1 1.890
1 0 1 1.978
-1 1 1 2.023
0 1 1 1.546
1 1 1 2.105
0 2 1 1.987
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL mo_NP_123_0m_a.res in P2(1)/n
CELL   14.8970   28.2350   14.9120     90.00     92.59     90.00
SPGR P21/n
# Solvent Accessible Volume =    1079.1
# Electrons Found in S.A.V. =     158.8
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.610 0.432 0.361 !       5.77 eA-3
C102 0.437 0.404 0.360 !       5.43 eA-3
C103 0.532 0.407 0.301 !       4.61 eA-3
C104 0.595 0.445 0.420 !       3.90 eA-3
C105 0.069 0.924 0.081 !       3.77 eA-3
C106 0.010 0.949 0.026 !       2.89 eA-3
Q107 0.607 0.462 0.049 !       1.07 eA-3
Q108 0.813 0.868 0.463 !       0.98 eA-3
Q109 0.699 0.984 0.424 !       0.95 eA-3
Q110 0.847 0.317 0.057 !       0.92 eA-3
Q111 0.874 0.220 0.235 !       0.89 eA-3
Q112 0.288 0.986 0.481 !       0.88 eA-3
Q113 0.972 0.726 0.377 !       0.86 eA-3
Q114 0.473 0.843 0.361 !       0.85 eA-3
Q115 0.291 0.875 0.090 !       0.85 eA-3
Q116 0.127 0.139 0.074 !       0.84 eA-3
C117 0.175 0.936 0.030 !       0.82 eA-3
Q118 0.979 0.803 0.077 !       0.82 eA-3
Q119 0.641 0.352 0.189 !       0.82 eA-3
Q120 0.857 0.192 0.340 !       0.81 eA-3
Q121 0.187 0.068 0.283 !       0.81 eA-3
Q122 0.407 0.660 0.347 !       0.81 eA-3
C123 0.124 0.891 0.209 !       0.81 eA-3
Q124 0.238 0.680 0.153 !       0.80 eA-3
Q125 0.588 0.533 0.305 !       0.80 eA-3
Q126 0.176 0.433 0.226 !       0.79 eA-3
Q127 0.473 0.776 0.438 !       0.79 eA-3
Q128 0.109 0.816 0.312 !       0.78 eA-3
Q129 0.868 0.347 0.307 !       0.78 eA-3
Q130 0.749 0.046 0.185 !       0.77 eA-3
Q131 0.099 0.814 0.467 !       0.77 eA-3
Q132 0.972 0.124 0.441 !       0.76 eA-3
Q133 0.284 0.680 0.252 !       0.76 eA-3
Q134 0.204 0.397 0.146 !       0.75 eA-3
Q135 0.151 0.594 0.161 !       0.75 eA-3
Q136 0.390 0.735 0.076 !       0.75 eA-3
Q137 0.812 0.499 0.357 !       0.75 eA-3
C138 0.598 0.387 0.391 !       0.75 eA-3
Q139 0.014 0.797 0.297 !       0.75 eA-3
C140 0.124 0.965 0.018 !       0.74 eA-3
Q141 0.653 0.889 0.016 !       0.74 eA-3
Q142 0.889 0.769 0.060 !       0.74 eA-3
Q143 0.440 0.174 0.404 !       0.74 eA-3
Q144 0.110 0.242 0.364 !       0.74 eA-3
Q145 0.799 0.716 0.305 !       0.72 eA-3
Q146 0.387 0.048 0.320 !       0.72 eA-3
Q147 0.504 0.982 0.212 !       0.72 eA-3
Q148 0.390 0.895 0.121 !       0.72 eA-3
Q149 0.751 0.319 0.226 !       0.71 eA-3
Q150 0.734 0.351 0.095 !       0.71 eA-3
Q151 0.540 0.735 0.425 !       0.71 eA-3
Q152 0.953 0.676 0.095 !       0.71 eA-3
Q153 0.047 0.689 0.438 !       0.71 eA-3
Q154 0.582 0.290 0.486 !       0.70 eA-3
Q155 0.669 0.672 0.394 !       0.69 eA-3
Q156 1.004 0.369 0.188 !       0.69 eA-3
Q157 0.367 0.616 0.108 !       0.68 eA-3
C158 0.423 0.369 0.388 !       0.68 eA-3
Q159 0.183 0.693 0.232 !       0.68 eA-3
Q160 0.492 0.165 0.746 !       0.67 eA-3
Q161 0.508 0.835 0.254 !       0.67 eA-3
Q162 0.247 0.525 0.033 !       0.67 eA-3
Q163 0.747 1.001 0.248 !       0.67 eA-3
Q164 0.283 0.061 0.119 !       0.67 eA-3
Q165 0.473 0.035 0.484 !       0.67 eA-3
Q166 0.643 0.374 0.152 !       0.66 eA-3
Q167 0.279 0.306 0.438 !       0.66 eA-3
Q168 0.502 0.082 0.141 !       0.66 eA-3
Q169 0.085 0.765 0.238 !       0.66 eA-3
Q170 0.998 0.590 0.360 !       0.66 eA-3
Q171 0.785 0.677 0.275 !       0.65 eA-3
C172 0.572 0.373 0.343 !       0.65 eA-3
Q173 0.016 0.246 0.158 !       0.64 eA-3
C174 0.531 0.441 0.276 !       0.64 eA-3
Q175 0.861 0.969 0.364 !       0.63 eA-3
Q176 0.563 0.665 0.223 !       0.63 eA-3
Q177 0.992 0.388 0.246 !       0.63 eA-3
Q178 0.909 0.196 0.311 !       0.63 eA-3
Q179 0.818 0.703 0.185 !       0.62 eA-3
Q180 0.459 0.750 0.156 !       0.62 eA-3
Q181 0.173 0.930 0.388 !       0.62 eA-3
Q182 0.794 0.309 0.222 !       0.62 eA-3
Q183 0.549 0.065 0.082 !       0.62 eA-3
Q184 0.213 0.625 0.365 !       0.62 eA-3
Q185 0.126 0.971 0.411 !       0.62 eA-3
Q186 0.050 0.021 0.187 !       0.61 eA-3
C187 0.954 0.478 0.498 !       0.61 eA-3
Q188 0.611 0.313 0.420 !       0.61 eA-3
Q189 0.316 0.316 0.374 !       0.61 eA-3
Q190 0.093 0.578 0.157 !       0.60 eA-3
Q191 0.806 0.694 0.212 !       0.60 eA-3
Q192 0.425 0.769 0.096 !       0.60 eA-3
Q193 0.655 0.164 0.197 !       0.60 eA-3
Q194 0.882 0.125 0.167 !       0.60 eA-3
C195 0.125 0.904 0.037 !       0.60 eA-3
Q196 0.940 0.996 0.422 !       0.60 eA-3
Q197 0.811 0.148 0.171 !       0.60 eA-3
Q198 0.413 0.449 0.015 !       0.59 eA-3
Q199 0.739 0.621 0.359 !       0.59 eA-3
;


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
Ag1 Ag 0.80329(2) 0.65258(2) 0.98897(2) 0.02217(8) Uani 1 1 d . . . . .
Sb1 Sb 0.77053(2) 0.83650(2) 0.37824(2) 0.03463(9) Uani 1 1 d . . . . .
N1 N 0.71949(18) 0.61783(10) 1.20008(19) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.70884(18) 0.55860(10) 1.11107(19) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.68593(17) 0.74707(10) 0.88319(18) 0.0202(6) Uani 1 1 d . . . . .
N4 N 0.82201(18) 0.76942(10) 0.90833(18) 0.0204(6) Uani 1 1 d . . . . .
N5 N 0.90021(18) 0.57845(10) 1.17004(19) 0.0219(7) Uani 1 1 d . . . . .
N6 N 0.80635(18) 0.69936(10) 0.7584(2) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.6610(2) 0.58579(12) 1.1664(2) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.5638(2) 0.58131(12) 1.1831(2) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.7051(2) 0.82181(14) 0.9754(3) 0.0290(9) Uani 1 1 d . . . . .
C4 C 0.4993(2) 0.60353(13) 1.1289(2) 0.0276(9) Uani 1 1 d . . . . .
H4 H 0.5168 0.6228 1.0823 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7366(2) 0.78080(12) 0.9228(2) 0.0222(8) Uani 1 1 d . . . . .
C6 C 0.9075(2) 0.79088(13) 0.9454(2) 0.0261(8) Uani 1 1 d . . . . .
C7 C 0.5876(2) 0.73699(13) 0.8825(2) 0.0251(8) Uani 1 1 d . . . . .
C8 C 0.5309(2) 0.78187(15) 0.8810(3) 0.0384(10) Uani 1 1 d . . . . .
H8A H 0.5384 0.7977 0.9377 0.058 Uiso 1 1 calc R U . . .
H8B H 0.4688 0.7737 0.8701 0.058 Uiso 1 1 calc R U . . .
H8C H 0.5498 0.8024 0.8341 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6790(2) 0.52222(13) 1.0449(3) 0.0276(9) Uani 1 1 d . . . . .
C10 C 0.9821(2) 0.75850(14) 0.9135(3) 0.0319(9) Uani 1 1 d . . . . .
H10A H 0.9749 0.7274 0.9380 0.048 Uiso 1 1 calc R U . . .
H10B H 1.0395 0.7710 0.9334 0.048 Uiso 1 1 calc R U . . .
H10C H 0.9787 0.7568 0.8492 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7469(3) 0.79909(14) 0.7051(3) 0.0356(10) Uani 1 1 d . . . . .
H11A H 0.6886 0.7944 0.7285 0.053 Uiso 1 1 calc R U . . .
H11B H 0.7420 0.8199 0.6542 0.053 Uiso 1 1 calc R U . . .
H11C H 0.7863 0.8129 0.7507 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5365(2) 0.55301(14) 1.2529(3) 0.0336(9) Uani 1 1 d . . . . .
H12 H 0.5792 0.5380 1.2904 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4463(3) 0.54695(16) 1.2669(3) 0.0414(11) Uani 1 1 d . . . . .
H13 H 0.4284 0.5276 1.3133 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9063(3) 0.75507(16) 0.6273(3) 0.0437(11) Uani 1 1 d . . . . .
H14A H 0.9460 0.7650 0.6762 0.065 Uiso 1 1 calc R U . . .
H14B H 0.9007 0.7800 0.5835 0.065 Uiso 1 1 calc R U . . .
H14C H 0.9304 0.7273 0.6000 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5671(3) 0.70737(16) 0.9641(3) 0.0421(11) Uani 1 1 d . . . . .
H15A H 0.6032 0.6792 0.9649 0.063 Uiso 1 1 calc R U . . .
H15B H 0.5046 0.6988 0.9613 0.063 Uiso 1 1 calc R U . . .
H15C H 0.5804 0.7254 1.0177 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3828(3) 0.56951(16) 1.2124(3) 0.0412(11) Uani 1 1 d . . . . .
H16 H 0.3221 0.5657 1.2228 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7065(2) 0.65894(13) 1.2601(2) 0.0270(9) Uani 1 1 d . . . . .
C18 C 0.7656(3) 0.49856(15) 1.0164(3) 0.0429(11) Uani 1 1 d . . . . .
H18A H 0.8033 0.5217 0.9897 0.064 Uiso 1 1 calc R U . . .
H18B H 0.7512 0.4741 0.9735 0.064 Uiso 1 1 calc R U . . .
H18C H 0.7967 0.4850 1.0680 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9106(3) 0.79186(16) 1.0475(3) 0.0399(11) Uani 1 1 d . . . . .
H19A H 0.8685 0.8149 1.0675 0.060 Uiso 1 1 calc R U . . .
H19B H 0.9700 0.8002 1.0696 0.060 Uiso 1 1 calc R U . . .
H19C H 0.8952 0.7612 1.0698 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4082(2) 0.59754(14) 1.1430(3) 0.0346(10) Uani 1 1 d . . . . .
H20 H 0.3651 0.6124 1.1056 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0057(3) 0.66374(14) 1.1166(3) 0.0373(10) Uani 1 1 d . . . . .
H21A H 0.9565 0.6756 1.0792 0.056 Uiso 1 1 calc R U . . .
H21B H 1.0615 0.6734 1.0925 0.056 Uiso 1 1 calc R U . . .
H21C H 1.0018 0.6762 1.1762 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7138(3) 0.71848(16) 0.5802(3) 0.0429(11) Uani 1 1 d . . . . .
H22A H 0.7439 0.6957 0.5445 0.064 Uiso 1 1 calc R U . . .
H22B H 0.6931 0.7443 0.5429 0.064 Uiso 1 1 calc R U . . .
H22C H 0.6635 0.7037 0.6070 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7987(3) 0.59367(14) 0.7855(3) 0.0454(11) Uani 1 1 d . . . . .
H23A H 0.8037 0.5951 0.8498 0.068 Uiso 1 1 calc R U . . .
H23B H 0.8245 0.5646 0.7654 0.068 Uiso 1 1 calc R U . . .
H23C H 0.7365 0.5951 0.7659 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7941(3) 0.51769(16) 1.2957(3) 0.0454(11) Uani 1 1 d . . . . .
H24A H 0.7549 0.5437 1.3075 0.068 Uiso 1 1 calc R U . . .
H24B H 0.8018 0.4985 1.3486 0.068 Uiso 1 1 calc R U . . .
H24C H 0.7682 0.4989 1.2475 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6194(3) 0.48498(14) 1.0861(3) 0.0433(11) Uani 1 1 d . . . . .
H25A H 0.6485 0.4730 1.1402 0.065 Uiso 1 1 calc R U . . .
H25B H 0.6092 0.4595 1.0443 0.065 Uiso 1 1 calc R U . . .
H25C H 0.5630 0.4990 1.0998 0.065 Uiso 1 1 calc R U . . .
C26 C 1.0075(3) 0.57307(16) 1.0063(3) 0.0473(12) Uani 1 1 d . . . . .
H26A H 1.0110 0.5392 1.0098 0.071 Uiso 1 1 calc R U . . .
H26B H 1.0602 0.5851 0.9794 0.071 Uiso 1 1 calc R U . . .
H26C H 0.9552 0.5820 0.9704 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6304(3) 0.54550(16) 0.9647(3) 0.0419(11) Uani 1 1 d . . . . .
H27A H 0.5735 0.5575 0.9822 0.063 Uiso 1 1 calc R U . . .
H27B H 0.6208 0.5226 0.9177 0.063 Uiso 1 1 calc R U . . .
H27C H 0.6661 0.5711 0.9435 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6955(3) 0.86568(15) 0.9350(3) 0.0467(12) Uani 1 1 d . . . . .
H28 H 0.7089 0.8697 0.8752 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6341(3) 0.69220(15) 1.2221(3) 0.0460(12) Uani 1 1 d . . . . .
H29A H 0.6471 0.7006 1.1616 0.069 Uiso 1 1 calc R U . . .
H29B H 0.6328 0.7203 1.2582 0.069 Uiso 1 1 calc R U . . .
H29C H 0.5768 0.6767 1.2223 0.069 Uiso 1 1 calc R U . . .
C30 C 1.1053(3) 0.57986(17) 1.1849(3) 0.0542(13) Uani 1 1 d . . . . .
H30A H 1.1026 0.5903 1.2460 0.081 Uiso 1 1 calc R U . . .
H30B H 1.1563 0.5940 1.1582 0.081 Uiso 1 1 calc R U . . .
H30C H 1.1109 0.5460 1.1835 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5667(3) 0.70893(17) 0.7973(3) 0.0460(12) Uani 1 1 d . . . . .
H31A H 0.5798 0.7279 0.7461 0.069 Uiso 1 1 calc R U . . .
H31B H 0.5042 0.7004 0.7942 0.069 Uiso 1 1 calc R U . . .
H31C H 0.6028 0.6807 0.7977 0.069 Uiso 1 1 calc R U . . .
C32 C 0.9760(3) 0.64666(16) 0.7867(4) 0.0545(13) Uani 1 1 d . . . . .
H32A H 1.0085 0.6718 0.7592 0.082 Uiso 1 1 calc R U . . .
H32B H 1.0053 0.6170 0.7762 0.082 Uiso 1 1 calc R U . . .
H32C H 0.9747 0.6522 0.8501 0.082 Uiso 1 1 calc R U . . .
C33 C 0.7965(3) 0.68477(16) 1.2673(3) 0.0545(14) Uani 1 1 d . . . . .
H33A H 0.8421 0.6636 1.2907 0.082 Uiso 1 1 calc R U . . .
H33B H 0.7920 0.7114 1.3068 0.082 Uiso 1 1 calc R U . . .
H33C H 0.8119 0.6956 1.2089 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6854(3) 0.81617(19) 1.0649(3) 0.0474(12) Uani 1 1 d . . . . .
H34 H 0.6917 0.7867 1.0925 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9209(3) 0.83991(14) 0.9069(3) 0.0482(12) Uani 1 1 d . . . . .
H35A H 0.9177 0.8383 0.8425 0.072 Uiso 1 1 calc R U . . .
H35B H 0.9788 0.8518 0.9270 0.072 Uiso 1 1 calc R U . . .
H35C H 0.8749 0.8607 0.9268 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9720(3) 0.48637(16) 1.2404(4) 0.0592(14) Uani 1 1 d . . . . .
H36A H 0.9465 0.4708 1.1880 0.089 Uiso 1 1 calc R U . . .
H36B H 0.9709 0.4653 1.2909 0.089 Uiso 1 1 calc R U . . .
H36C H 1.0329 0.4952 1.2303 0.089 Uiso 1 1 calc R U . . .
C37 C 0.6812(3) 0.64185(17) 1.3531(3) 0.0515(12) Uani 1 1 d . . . . .
H37A H 0.6256 0.6246 1.3480 0.077 Uiso 1 1 calc R U . . .
H37B H 0.6743 0.6687 1.3918 0.077 Uiso 1 1 calc R U . . .
H37C H 0.7277 0.6216 1.3779 0.077 Uiso 1 1 calc R U . . .
C38 C 0.6462(4) 0.8978(3) 1.0725(6) 0.094(3) Uani 1 1 d . . . . .
H38 H 0.6259 0.9233 1.1054 0.113 Uiso 1 1 calc R U . . .
C39 C 0.6565(3) 0.8547(3) 1.1123(4) 0.075(2) Uani 1 1 d . . . . .
H39 H 0.6438 0.8511 1.1724 0.090 Uiso 1 1 calc R U . . .
C40 C 0.9515(3) 0.57269(19) 1.3645(3) 0.0622(14) Uani 1 1 d . . . . .
H40A H 1.0092 0.5856 1.3520 0.093 Uiso 1 1 calc R U . . .
H40B H 0.9579 0.5511 1.4141 0.093 Uiso 1 1 calc R U . . .
H40C H 0.9115 0.5979 1.3794 0.093 Uiso 1 1 calc R U . . .
C41 C 0.6654(3) 0.90378(18) 0.9847(5) 0.0744(19) Uani 1 1 d . . . . .
H41 H 0.6584 0.9334 0.9580 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8649(4) 0.63036(18) 0.6157(3) 0.0678(16) Uani 1 1 d . . . . .
H42A H 0.8050 0.6289 0.5891 0.102 Uiso 1 1 calc R U . . .
H42B H 0.8940 0.6003 0.6088 0.102 Uiso 1 1 calc R U . . .
H42C H 0.8982 0.6545 0.5864 0.102 Uiso 1 1 calc R U . . .
Si4 Si 0.78650(6) 0.71028(3) 0.86899(6) 0.0197(2) Uani 1 1 d . . . . .
Si1 Si 0.80304(6) 0.60090(3) 1.11886(6) 0.0187(2) Uani 1 1 d . . . . .
Si6 Si 0.79335(7) 0.74123(4) 0.67026(7) 0.0271(2) Uani 1 1 d . . . . .
Si2 Si 1.00032(6) 0.59794(4) 1.12058(7) 0.0271(2) Uani 1 1 d . . . . .
Si3 Si 0.90483(7) 0.54074(4) 1.26377(7) 0.0303(3) Uani 1 1 d . . . . .
Si5 Si 0.85982(7) 0.64471(4) 0.73769(8) 0.0331(3) Uani 1 1 d . . . . .
F1 F 0.82300(18) 0.78083(9) 0.42394(19) 0.0597(7) Uani 1 1 d . . . . .
F2 F 0.7197(2) 0.89180(9) 0.33148(19) 0.0657(8) Uani 1 1 d . . . . .
F3 F 0.66964(19) 0.80290(11) 0.3447(3) 0.1040(13) Uani 1 1 d . . . . .
F4 F 0.8214(2) 0.82250(13) 0.2696(2) 0.0914(11) Uani 1 1 d . . . . .
F5 F 0.8777(2) 0.86811(11) 0.4124(3) 0.0937(11) Uani 1 1 d . . . . .
F6 F 0.7280(3) 0.85099(14) 0.4887(2) 0.1094(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1 Si4 2.4243(12) . ?
Ag1 Si1 2.4249(13) . ?
Sb1 F3 1.828(3) . ?
Sb1 F6 1.837(3) . ?
Sb1 F2 1.857(2) . ?
Sb1 F4 1.861(3) . ?
Sb1 F1 1.870(2) . ?
Sb1 F5 1.879(3) . ?
N1 C1 1.338(4) . ?
N1 C17 1.484(4) . ?
N1 Si1 1.839(3) . ?
N2 C1 1.354(4) . ?
N2 C9 1.479(4) . ?
N2 Si1 1.842(3) . ?
N3 C5 1.336(4) . ?
N3 C7 1.492(4) . ?
N3 Si4 1.843(3) . ?
N4 C5 1.340(4) . ?
N4 C6 1.494(4) . ?
N4 Si4 1.840(3) . ?
N5 Si1 1.726(3) . ?
N5 Si3 1.756(3) . ?
N5 Si2 1.780(3) . ?
N6 Si4 1.716(3) . ?
N6 Si5 1.770(3) . ?
N6 Si6 1.772(3) . ?
C1 C2 1.485(5) . ?
C1 Si1 2.302(3) . ?
C2 C4 1.379(5) . ?
C2 C12 1.387(5) . ?
C3 C28 1.382(6) . ?
C3 C34 1.389(6) . ?
C3 C5 1.486(5) . ?
C4 C20 1.393(5) . ?
C4 H4 0.9300 . ?
C5 Si4 2.284(4) . ?
C6 C35 1.516(5) . ?
C6 C19 1.521(5) . ?
C6 C10 1.531(5) . ?
C7 C31 1.517(5) . ?
C7 C15 1.519(5) . ?
C7 C8 1.522(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C27 1.520(5) . ?
C9 C25 1.523(5) . ?
C9 C18 1.531(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si6 1.857(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.375(6) . ?
C13 H13 0.9300 . ?
C14 Si6 1.869(4) . ?
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 C20 1.370(6) . ?
C16 H16 0.9300 . ?
C17 C29 1.520(5) . ?
C17 C33 1.526(5) . ?
C17 C37 1.532(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C21 Si2 1.861(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si6 1.864(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si5 1.863(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si3 1.855(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.851(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C41 1.392(7) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Si2 1.868(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 Si5 1.849(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.376(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 Si3 1.874(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.359(9) . ?
C38 C41 1.363(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 Si3 1.860(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?
C42 Si5 1.869(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
Si4 Ag1 Si1 171.85(3) . . ?
F3 Sb1 F6 92.8(2) . . ?
F3 Sb1 F2 90.99(14) . . ?
F6 Sb1 F2 89.90(14) . . ?
F3 Sb1 F4 90.79(18) . . ?
F6 Sb1 F4 176.12(18) . . ?
F2 Sb1 F4 91.55(14) . . ?
F3 Sb1 F1 89.33(13) . . ?
F6 Sb1 F1 90.89(14) . . ?
F2 Sb1 F1 179.12(13) . . ?
F4 Sb1 F1 87.62(14) . . ?
F3 Sb1 F5 177.02(14) . . ?
F6 Sb1 F5 88.52(19) . . ?
F2 Sb1 F5 91.69(14) . . ?
F4 Sb1 F5 87.85(17) . . ?
F1 Sb1 F5 87.96(13) . . ?
C1 N1 C17 130.9(3) . . ?
C1 N1 Si1 91.5(2) . . ?
C17 N1 Si1 135.4(2) . . ?
C1 N2 C9 130.5(3) . . ?
C1 N2 Si1 90.8(2) . . ?
C9 N2 Si1 134.3(2) . . ?
C5 N3 C7 132.4(3) . . ?
C5 N3 Si4 90.4(2) . . ?
C7 N3 Si4 134.0(2) . . ?
C5 N4 C6 130.1(3) . . ?
C5 N4 Si4 90.4(2) . . ?
C6 N4 Si4 135.6(2) . . ?
Si1 N5 Si3 125.21(16) . . ?
Si1 N5 Si2 113.87(16) . . ?
Si3 N5 Si2 120.91(16) . . ?
Si4 N6 Si5 115.00(17) . . ?
Si4 N6 Si6 125.10(18) . . ?
Si5 N6 Si6 119.15(17) . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 C2 128.2(3) . . ?
N2 C1 C2 126.7(3) . . ?
N1 C1 Si1 52.98(16) . . ?
N2 C1 Si1 53.15(16) . . ?
C2 C1 Si1 169.7(3) . . ?
C4 C2 C12 118.7(3) . . ?
C4 C2 C1 121.5(3) . . ?
C12 C2 C1 119.7(3) . . ?
C28 C3 C34 119.9(4) . . ?
C28 C3 C5 119.9(4) . . ?
C34 C3 C5 120.2(4) . . ?
C2 C4 C20 121.0(4) . . ?
C2 C4 H4 119.5 . . ?
C20 C4 H4 119.5 . . ?
N3 C5 N4 106.2(3) . . ?
N3 C5 C3 127.1(3) . . ?
N4 C5 C3 126.6(3) . . ?
N3 C5 Si4 53.81(17) . . ?
N4 C5 Si4 53.66(17) . . ?
C3 C5 Si4 168.6(3) . . ?
N4 C6 C35 110.8(3) . . ?
N4 C6 C19 111.4(3) . . ?
C35 C6 C19 111.3(3) . . ?
N4 C6 C10 105.2(3) . . ?
C35 C6 C10 108.5(3) . . ?
C19 C6 C10 109.4(3) . . ?
N3 C7 C31 105.7(3) . . ?
N3 C7 C15 109.4(3) . . ?
C31 C7 C15 110.0(3) . . ?
N3 C7 C8 112.7(3) . . ?
C31 C7 C8 109.3(3) . . ?
C15 C7 C8 109.8(3) . . ?
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 . . ?
N2 C9 C27 110.0(3) . . ?
N2 C9 C25 112.0(3) . . ?
C27 C9 C25 110.5(3) . . ?
N2 C9 C18 104.9(3) . . ?
C27 C9 C18 110.4(3) . . ?
C25 C9 C18 109.0(3) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C2 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C2 C12 H12 119.8 . . ?
C16 C13 C12 120.1(4) . . ?
C16 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
Si6 C14 H14A 109.5 . . ?
Si6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C13 120.6(4) . . ?
C20 C16 H16 119.7 . . ?
C13 C16 H16 119.7 . . ?
N1 C17 C29 111.6(3) . . ?
N1 C17 C33 106.1(3) . . ?
C29 C17 C33 109.7(4) . . ?
N1 C17 C37 110.1(3) . . ?
C29 C17 C37 109.5(3) . . ?
C33 C17 C37 109.8(3) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C4 119.2(4) . . ?
C16 C20 H20 120.4 . . ?
C4 C20 H20 120.4 . . ?
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 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si5 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 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C27 H27A 109.5 . . ?
C9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 C41 119.4(5) . . ?
C3 C28 H28 120.3 . . ?
C41 C28 H28 120.3 . . ?
C17 C29 H29A 109.5 . . ?
C17 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C17 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.5 . . ?
C7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C3 119.2(5) . . ?
C39 C34 H34 120.4 . . ?
C3 C34 H34 120.4 . . ?
C6 C35 H35A 109.5 . . ?
C6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 H37A 109.5 . . ?
C17 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C17 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C41 C38 H38 119.8 . . ?
C38 C39 C34 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 C28 120.1(6) . . ?
C38 C41 H41 119.9 . . ?
C28 C41 H41 119.9 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 Si4 N4 114.19(14) . . ?
N6 Si4 N3 112.82(14) . . ?
N4 Si4 N3 71.05(13) . . ?
N6 Si4 C5 124.55(14) . . ?
N4 Si4 C5 35.91(12) . . ?
N3 Si4 C5 35.80(12) . . ?
N6 Si4 Ag1 124.88(11) . . ?
N4 Si4 Ag1 110.86(10) . . ?
N3 Si4 Ag1 110.57(10) . . ?
C5 Si4 Ag1 110.55(9) . . ?
N5 Si1 N1 112.54(14) . . ?
N5 Si1 N2 114.26(14) . . ?
N1 Si1 N2 70.96(13) . . ?
N5 Si1 C1 124.04(13) . . ?
N1 Si1 C1 35.52(12) . . ?
N2 Si1 C1 36.01(12) . . ?
N5 Si1 Ag1 122.86(10) . . ?
N1 Si1 Ag1 113.28(10) . . ?
N2 Si1 Ag1 111.61(10) . . ?
C1 Si1 Ag1 113.10(9) . . ?
N6 Si6 C11 114.14(16) . . ?
N6 Si6 C22 110.42(18) . . ?
C11 Si6 C22 105.8(2) . . ?
N6 Si6 C14 108.90(17) . . ?
C11 Si6 C14 105.3(2) . . ?
C22 Si6 C14 112.2(2) . . ?
N5 Si2 C26 110.42(17) . . ?
N5 Si2 C21 111.07(16) . . ?
C26 Si2 C21 110.2(2) . . ?
N5 Si2 C30 113.61(18) . . ?
C26 Si2 C30 106.7(2) . . ?
C21 Si2 C30 104.6(2) . . ?
N5 Si3 C24 114.42(17) . . ?
N5 Si3 C40 110.4(2) . . ?
C24 Si3 C40 105.5(2) . . ?
N5 Si3 C36 110.53(18) . . ?
C24 Si3 C36 104.4(2) . . ?
C40 Si3 C36 111.4(2) . . ?
N6 Si5 C32 109.01(18) . . ?
N6 Si5 C23 112.09(17) . . ?
C32 Si5 C23 109.7(2) . . ?
N6 Si5 C42 113.4(2) . . ?
C32 Si5 C42 108.2(2) . . ?
C23 Si5 C42 104.3(2) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.076

