# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_3_a
_database_code_depnum_ccdc_archive 'CCDC 1540046'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2018-04-13 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         'C27 H47 Cu N3 Si3, F6 Sb, 1.5(C6 H6)'
_chemical_formula_sum            'C36 H56 Cu F6 N3 Sb Si3'
_chemical_formula_weight         914.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.617(7)
_cell_length_b                   14.759(7)
_cell_length_c                   21.243(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.874(10)
_cell_angle_gamma                90
_cell_volume                     4361(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   0.6442
_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    1.242
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77830
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.1631
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.442
_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             7893
_reflns_number_gt                5006
_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)+(0.0516P)²+20.3678P] 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         7893
_refine_ls_number_parameters     451
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_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
C33 C 0.9160(5) 0.8267(5) 0.5871(3) 0.086(4) Uani 1 1 d G . . . .
H33 H 0.9520 0.8075 0.6291 0.103 Uiso 1 1 calc R U . . .
C34 C 0.9301(4) 0.9127(5) 0.5652(4) 0.100(4) Uani 1 1 d G U . . .
H34 H 0.9756 0.9512 0.5925 0.120 Uiso 1 1 calc R U . . .
C35 C 0.8763(5) 0.9413(4) 0.5024(4) 0.099(4) Uani 1 1 d G U . . .
H35 H 0.8858 0.9989 0.4877 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8083(5) 0.8838(5) 0.4615(3) 0.085(4) Uani 1 1 d G . . . .
H31 H 0.7723 0.9029 0.4195 0.102 Uiso 1 1 calc R U . . .
C30 C 0.7941(4) 0.7977(5) 0.4834(3) 0.077(3) Uani 1 1 d G U . . .
H30 H 0.7486 0.7593 0.4560 0.093 Uiso 1 1 calc R U . . .
C32 C 0.8480(5) 0.7692(4) 0.5462(4) 0.080(3) Uani 1 1 d G . . . .
H32 H 0.8385 0.7116 0.5608 0.096 Uiso 1 1 calc R U . . .
C37 C 1.0199(4) 0.4897(4) 0.2483(3) 0.0175(13) Uani 1 1 d . . . . .
C9 C 1.2797(4) 0.5242(4) 0.4580(3) 0.0262(15) Uani 1 1 d . . . . .
H9 H 1.3457 0.5252 0.4650 0.031 Uiso 1 1 calc R U . . .
C10 C 1.1054(4) 0.4941(4) 0.2209(3) 0.0254(15) Uani 1 1 d . . . . .
H10A H 1.0948 0.5413 0.1884 0.038 Uiso 1 1 calc R U . . .
H10B H 1.1119 0.4371 0.2010 0.038 Uiso 1 1 calc R U . . .
H10C H 1.1631 0.5067 0.2564 0.038 Uiso 1 1 calc R U . . .
C11 C 1.2426(5) 0.4754(4) 0.5002(3) 0.0270(16) Uani 1 1 d . . . . .
H11 H 1.2835 0.4434 0.5354 0.032 Uiso 1 1 calc R U . . .
C12 C 1.1198(4) 0.5703(4) 0.3948(3) 0.0186(14) Uani 1 1 d . . . . .
C13 C 0.8226(5) 0.5985(4) 0.3303(3) 0.0300(16) Uani 1 1 d . . . . .
H13A H 0.8551 0.5474 0.3189 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7742 0.5774 0.3488 0.045 Uiso 1 1 calc R U . . .
H13C H 0.8682 0.6353 0.3622 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0344(5) 0.4113(4) 0.2986(3) 0.0252(15) Uani 1 1 d . . . . .
H14A H 1.0964 0.4168 0.3312 0.038 Uiso 1 1 calc R U . . .
H14B H 1.0305 0.3544 0.2760 0.038 Uiso 1 1 calc R U . . .
H14C H 0.9853 0.4139 0.3199 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9270(5) 0.4742(4) 0.1917(3) 0.0292(16) Uani 1 1 d . . . . .
H15A H 0.8744 0.4669 0.2093 0.044 Uiso 1 1 calc R U . . .
H15B H 0.9334 0.4205 0.1678 0.044 Uiso 1 1 calc R U . . .
H15C H 0.9150 0.5253 0.1623 0.044 Uiso 1 1 calc R U . . .
C16 C 1.0830(4) 0.5215(4) 0.4382(3) 0.0263(15) Uani 1 1 d . . . . .
H16 H 1.0172 0.5209 0.4320 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6768(5) 0.5899(5) 0.1963(3) 0.0357(18) Uani 1 1 d . . . . .
H17A H 0.6530 0.6183 0.1538 0.054 Uiso 1 1 calc R U . . .
H17B H 0.6242 0.5778 0.2133 0.054 Uiso 1 1 calc R U . . .
H17C H 0.7080 0.5340 0.1921 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8212(5) 0.7217(5) 0.0707(3) 0.0322(17) Uani 1 1 d . . . . .
H18A H 0.8864 0.7009 0.0806 0.048 Uiso 1 1 calc R U . . .
H18B H 0.8071 0.7630 0.0341 0.048 Uiso 1 1 calc R U . . .
H18C H 0.7783 0.6709 0.0595 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6751(5) 0.8112(5) 0.1236(3) 0.0377(18) Uani 1 1 d . . . . .
H19A H 0.6371 0.7569 0.1155 0.056 Uiso 1 1 calc R U . . .
H19B H 0.6570 0.8487 0.0848 0.056 Uiso 1 1 calc R U . . .
H19C H 0.6645 0.8436 0.1600 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0569(5) 0.7818(4) 0.3778(3) 0.0303(17) Uani 1 1 d . . . . .
C21 C 0.8690(5) 0.8926(4) 0.1594(4) 0.0373(18) Uani 1 1 d . . . . .
H21A H 0.8547 0.9233 0.1951 0.056 Uiso 1 1 calc R U . . .
H21B H 0.8477 0.9288 0.1200 0.056 Uiso 1 1 calc R U . . .
H21C H 0.9371 0.8829 0.1706 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7013(5) 0.7626(5) 0.2826(4) 0.0354(18) Uani 1 1 d . . . . .
H22A H 0.7423 0.8149 0.2924 0.053 Uiso 1 1 calc R U . . .
H22B H 0.6860 0.7445 0.3216 0.053 Uiso 1 1 calc R U . . .
H22C H 0.6431 0.7771 0.2482 0.053 Uiso 1 1 calc R U . . .
C23 C 1.1583(5) 0.8106(5) 0.3808(4) 0.0414(19) Uani 1 1 d . . . . .
H23A H 1.2023 0.7620 0.3985 0.062 Uiso 1 1 calc R U . . .
H23B H 1.1766 0.8629 0.4086 0.062 Uiso 1 1 calc R U . . .
H23C H 1.1599 0.8250 0.3371 0.062 Uiso 1 1 calc R U . . .
C24 C 1.1444(5) 0.4745(5) 0.4899(3) 0.0345(18) Uani 1 1 d . . . . .
H24 H 1.1197 0.4417 0.5184 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4447(7) 0.9268(5) 0.4701(4) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.4070 0.8780 0.4494 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5381(7) 0.9343(5) 0.4697(4) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.5642 0.8895 0.4497 0.060 Uiso 1 1 calc R U . . .
C27 C 1.0513(6) 0.7580(5) 0.4466(3) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.9869 0.7403 0.4434 0.066 Uiso 1 1 calc R U . . .
H27B H 1.0692 0.8099 0.4750 0.066 Uiso 1 1 calc R U . . .
H27C H 1.0945 0.7089 0.4647 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5930(6) 1.0070(6) 0.4983(4) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.6557 1.0123 0.4966 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9841(6) 0.8575(5) 0.3488(4) 0.060(3) Uani 1 1 d . . . . .
H29A H 0.9919 0.8782 0.3080 0.091 Uiso 1 1 calc R U . . .
H29B H 0.9948 0.9069 0.3796 0.091 Uiso 1 1 calc R U . . .
H29C H 0.9200 0.8346 0.3409 0.091 Uiso 1 1 calc R U . . .
Sb1 Sb 0.47647(3) 0.65369(3) 0.36337(2) 0.02748(15) Uani 1 1 d . . . . .
Cu1 Cu 1.06267(6) 0.74389(6) 0.18189(4) 0.0339(2) Uani 1 1 d . . . . .
Si1 Si 0.97061(11) 0.69247(11) 0.24066(8) 0.0169(4) Uani 1 1 d . . . . .
Si3 Si 0.76494(12) 0.66697(12) 0.25449(9) 0.0212(4) Uani 1 1 d . . . . .
Si2 Si 0.80561(13) 0.78079(12) 0.14448(9) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.8472(3) 0.7101(3) 0.2157(2) 0.0176(11) Uani 1 1 d . . . . .
N1 N 1.0068(3) 0.5794(3) 0.2770(2) 0.0167(11) Uani 1 1 d . . . . .
N2 N 1.0254(3) 0.7047(3) 0.3308(2) 0.0213(12) Uani 1 1 d . . . . .
F006 F 0.3648(3) 0.5944(3) 0.3137(2) 0.0607(14) Uani 1 1 d . . . . .
F008 F 0.5881(3) 0.7113(4) 0.4154(3) 0.0759(16) Uani 1 1 d . . . . .
F00A F 0.4447(4) 0.7555(3) 0.3119(3) 0.092(2) Uani 1 1 d . . . . .
F00C F 0.4112(4) 0.6970(3) 0.4211(3) 0.0775(17) Uani 1 1 d . . . . .
F00D F 0.5072(3) 0.5502(3) 0.4178(3) 0.0748(16) Uani 1 1 d . . . . .
F00G F 0.5443(4) 0.6063(4) 0.3113(3) 0.097(2) Uani 1 1 d . . . . .
C36 C 1.2186(4) 0.5717(4) 0.4049(3) 0.0224(14) Uani 1 1 d . . . . .
H36 H 1.2436 0.6042 0.3764 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0967(5) 0.7603(5) 0.0809(4) 0.0351(18) Uani 1 1 d . . . . .
H5 H 1.0478 0.7446 0.0392 0.042 Uiso 1 1 calc R U . . .
C1 C 1.0522(4) 0.6171(4) 0.3360(3) 0.0177(14) Uani 1 1 d . . . . .
C4 C 1.1609(5) 0.6947(5) 0.1155(4) 0.0342(17) Uani 1 1 d . . . . .
H4 H 1.1549 0.6324 0.0988 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0971(5) 0.8459(5) 0.1078(4) 0.0378(18) Uani 1 1 d . . . . .
H6 H 1.0495 0.8913 0.0850 0.045 Uiso 1 1 calc R U . . .
C2 C 1.2280(5) 0.7991(5) 0.2044(4) 0.0352(18) Uani 1 1 d . . . . .
H2 H 1.2678 0.8105 0.2500 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1630(5) 0.8653(5) 0.1697(4) 0.041(2) Uani 1 1 d . . . . .
H7 H 1.1597 0.9237 0.1909 0.050 Uiso 1 1 calc R U . . .
C3 C 1.2270(5) 0.7142(5) 0.1767(4) 0.0337(17) Uani 1 1 d . . . . .
H3 H 1.2653 0.6652 0.2033 0.040 Uiso 1 1 calc R U . . .


_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
C33 C34 1.3900 . ?
C33 C32 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C31 1.3900 . ?
C35 H35 0.9300 . ?
C31 C30 1.3900 . ?
C31 H31 0.9300 . ?
C30 C32 1.3900 . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C37 N1 1.493(7) . ?
C37 C15 1.530(8) . ?
C37 C10 1.532(8) . ?
C37 C14 1.546(8) . ?
C9 C11 1.384(9) . ?
C9 C36 1.395(8) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C24 1.383(9) . ?
C11 H11 0.9300 . ?
C12 C36 1.393(8) . ?
C12 C16 1.401(8) . ?
C12 C1 1.502(8) . ?
C13 Si3 1.869(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C24 1.374(9) . ?
C16 H16 0.9300 . ?
C17 Si3 1.872(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 Si2 1.868(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 Si2 1.875(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.489(8) . ?
C20 C23 1.525(10) . ?
C20 C27 1.531(10) . ?
C20 C29 1.535(9) . ?
C21 Si2 1.871(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si3 1.886(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 C26 1.373(11) . ?
C25 C28 1.392(11) 3_676 ?
C25 H25 0.9300 . ?
C26 C28 1.366(11) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C25 1.392(11) 3_676 ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Sb1 F00A 1.832(5) . ?
Sb1 F00G 1.835(5) . ?
Sb1 F006 1.867(4) . ?
Sb1 F008 1.871(5) . ?
Sb1 F00C 1.882(5) . ?
Sb1 F00D 1.886(5) . ?
Cu1 Si1 2.2307(19) . ?
Cu1 C6 2.342(7) . ?
Cu1 C5 2.359(7) . ?
Cu1 C7 2.379(6) . ?
Cu1 C4 2.412(7) . ?
Cu1 C2 2.454(7) . ?
Cu1 C3 2.477(7) . ?
Si1 N3 1.736(5) . ?
Si1 N2 1.843(5) . ?
Si1 N1 1.847(5) . ?
Si1 C1 2.296(6) . ?
Si3 N3 1.772(5) . ?
Si2 N3 1.783(5) . ?
N1 C1 1.345(7) . ?
N2 C1 1.346(7) . ?
C36 H36 0.9300 . ?
C5 C6 1.387(10) . ?
C5 C4 1.391(10) . ?
C5 H5 0.9800 . ?
C4 C3 1.392(10) . ?
C4 H4 0.9800 . ?
C6 C7 1.400(10) . ?
C6 H6 0.9800 . ?
C2 C3 1.382(10) . ?
C2 C7 1.403(10) . ?
C2 H2 0.9800 . ?
C7 H7 0.9800 . ?
C3 H3 0.9800 . ?

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
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C31 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C35 H35 120.0 . . ?
C30 C31 C35 120.0 . . ?
C30 C31 H31 120.0 . . ?
C35 C31 H31 120.0 . . ?
C31 C30 C32 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C30 H30 120.0 . . ?
C30 C32 C33 120.0 . . ?
C30 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N1 C37 C15 105.1(5) . . ?
N1 C37 C10 109.8(5) . . ?
C15 C37 C10 109.8(5) . . ?
N1 C37 C14 112.8(5) . . ?
C15 C37 C14 109.3(5) . . ?
C10 C37 C14 109.9(5) . . ?
C11 C9 C36 120.3(6) . . ?
C11 C9 H9 119.9 . . ?
C36 C9 H9 119.9 . . ?
C37 C10 H10A 109.5 . . ?
C37 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C37 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C11 C9 119.8(6) . . ?
C24 C11 H11 120.1 . . ?
C9 C11 H11 120.1 . . ?
C36 C12 C16 119.7(5) . . ?
C36 C12 C1 120.5(5) . . ?
C16 C12 C1 119.8(5) . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C14 H14A 109.5 . . ?
C37 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C37 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C37 C15 H15A 109.5 . . ?
C37 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C37 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C16 C12 119.8(6) . . ?
C24 C16 H16 120.1 . . ?
C12 C16 H16 120.1 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C23 109.8(5) . . ?
N2 C20 C27 111.7(5) . . ?
C23 C20 C27 111.1(6) . . ?
N2 C20 C29 104.7(5) . . ?
C23 C20 C29 111.1(6) . . ?
C27 C20 C29 108.4(6) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C11 120.9(6) . . ?
C16 C24 H24 119.6 . . ?
C11 C24 H24 119.6 . . ?
C26 C25 C28 119.2(8) . 3_676 ?
C26 C25 H25 120.4 . . ?
C28 C25 H25 120.4 3_676 . ?
C28 C26 C25 120.7(8) . . ?
C28 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C25 120.0(8) . 3_676 ?
C26 C28 H28 120.0 . . ?
C25 C28 H28 120.0 3_676 . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F00A Sb1 F00G 92.1(3) . . ?
F00A Sb1 F006 91.7(2) . . ?
F00G Sb1 F006 91.2(2) . . ?
F00A Sb1 F008 89.7(3) . . ?
F00G Sb1 F008 89.7(3) . . ?
F006 Sb1 F008 178.3(2) . . ?
F00A Sb1 F00C 91.4(3) . . ?
F00G Sb1 F00C 176.3(3) . . ?
F006 Sb1 F00C 89.9(2) . . ?
F008 Sb1 F00C 89.1(2) . . ?
F00A Sb1 F00D 178.5(3) . . ?
F00G Sb1 F00D 89.4(3) . . ?
F006 Sb1 F00D 88.3(2) . . ?
F008 Sb1 F00D 90.3(2) . . ?
F00C Sb1 F00D 87.0(3) . . ?
Si1 Cu1 C6 152.36(19) . . ?
Si1 Cu1 C5 151.12(19) . . ?
C6 Cu1 C5 34.3(2) . . ?
Si1 Cu1 C7 144.6(2) . . ?
C6 Cu1 C7 34.5(3) . . ?
C5 Cu1 C7 61.0(3) . . ?
Si1 Cu1 C4 142.58(18) . . ?
C6 Cu1 C4 60.8(3) . . ?
C5 Cu1 C4 33.9(2) . . ?
C7 Cu1 C4 70.5(3) . . ?
Si1 Cu1 C2 136.97(19) . . ?
C6 Cu1 C2 61.0(2) . . ?
C5 Cu1 C2 70.9(2) . . ?
C7 Cu1 C2 33.7(2) . . ?
C4 Cu1 C2 59.1(2) . . ?
Si1 Cu1 C3 136.41(17) . . ?
C6 Cu1 C3 70.9(2) . . ?
C5 Cu1 C3 60.0(2) . . ?
C7 Cu1 C3 59.3(2) . . ?
C4 Cu1 C3 33.0(2) . . ?
C2 Cu1 C3 32.5(2) . . ?
N3 Si1 N2 112.5(2) . . ?
N3 Si1 N1 113.6(2) . . ?
N2 Si1 N1 71.2(2) . . ?
N3 Si1 Cu1 121.74(18) . . ?
N2 Si1 Cu1 113.80(18) . . ?
N1 Si1 Cu1 113.38(16) . . ?
N3 Si1 C1 123.5(2) . . ?
N2 Si1 C1 35.9(2) . . ?
N1 Si1 C1 35.9(2) . . ?
Cu1 Si1 C1 114.76(16) . . ?
N3 Si3 C13 113.9(3) . . ?
N3 Si3 C17 109.8(3) . . ?
C13 Si3 C17 106.1(3) . . ?
N3 Si3 C22 110.5(3) . . ?
C13 Si3 C22 105.5(3) . . ?
C17 Si3 C22 111.0(3) . . ?
N3 Si2 C18 109.9(3) . . ?
N3 Si2 C21 110.5(3) . . ?
C18 Si2 C21 111.8(3) . . ?
N3 Si2 C19 113.4(3) . . ?
C18 Si2 C19 106.9(3) . . ?
C21 Si2 C19 104.1(3) . . ?
Si1 N3 Si3 126.4(3) . . ?
Si1 N3 Si2 113.5(3) . . ?
Si3 N3 Si2 120.1(3) . . ?
C1 N1 C37 131.2(5) . . ?
C1 N1 Si1 90.6(4) . . ?
C37 N1 Si1 133.3(4) . . ?
C1 N2 C20 131.0(5) . . ?
C1 N2 Si1 90.7(4) . . ?
C20 N2 Si1 135.8(4) . . ?
C9 C36 C12 119.6(6) . . ?
C9 C36 H36 120.2 . . ?
C12 C36 H36 120.2 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 Cu1 72.2(4) . . ?
C4 C5 Cu1 75.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
Cu1 C5 H5 120.0 . . ?
N1 C1 N2 105.9(5) . . ?
N1 C1 C12 126.5(5) . . ?
N2 C1 C12 127.6(5) . . ?
N1 C1 Si1 53.5(3) . . ?
N2 C1 Si1 53.4(3) . . ?
C12 C1 Si1 170.7(4) . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 Cu1 76.1(4) . . ?
C5 C4 Cu1 71.0(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
Cu1 C4 H4 119.4 . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 Cu1 73.5(4) . . ?
C7 C6 Cu1 74.2(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
Cu1 C6 H6 120.3 . . ?
C3 C2 C7 119.4(7) . . ?
C3 C2 Cu1 74.7(4) . . ?
C7 C2 Cu1 70.2(4) . . ?
C3 C2 H2 120.1 . . ?
C7 C2 H2 120.1 . . ?
Cu1 C2 H2 120.1 . . ?
C6 C7 C2 120.7(7) . . ?
C6 C7 Cu1 71.3(4) . . ?
C2 C7 Cu1 76.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
Cu1 C7 H7 119.5 . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 Cu1 72.8(4) . . ?
C4 C3 Cu1 70.9(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
Cu1 C3 H3 119.7 . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.127



####################################################################### 
# 
# 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_q1_a
_database_code_depnum_ccdc_archive 'CCDC 1547792'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2018-04-13 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         'C33 H42 Cu F6 N2 Sb'
_chemical_formula_sum            'C33 H42 Cu F6 N2 Sb'
_chemical_formula_weight         766.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.3555(16)
_cell_length_b                   13.9173(16)
_cell_length_c                   18.181(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.245(3)
_cell_angle_gamma                90
_cell_volume                     3302.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.6176
_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    1.521
_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   ?
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104497
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.265
_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             5981
_reflns_number_gt                4129
_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)+(0.0367P)²+11.1748P] 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         5981
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Sb1 Sb 0.77109(3) 0.18012(3) 0.58667(2) 0.02944(13) Uani 1 1 d . . . . .
Cu1 Cu 0.74915(6) 0.73349(5) 0.71926(4) 0.0383(2) Uani 1 1 d . . . . .
N2 N 0.6727(3) 0.5423(3) 0.6692(2) 0.0188(9) Uani 1 1 d . . . . .
F5 F 0.6913(3) 0.0751(3) 0.5490(2) 0.0687(12) Uani 1 1 d . . . . .
N1 N 0.7569(3) 0.6051(3) 0.5940(2) 0.0178(9) Uani 1 1 d . . . . .
F2 F 0.8494(3) 0.2851(3) 0.6270(3) 0.0748(13) Uani 1 1 d . . . . .
F6 F 0.7603(4) 0.1392(4) 0.6820(2) 0.1020(18) Uani 1 1 d . . . . .
C4 C 0.8091(4) 0.6769(4) 0.5589(3) 0.0198(11) Uani 1 1 d . . . . .
C16 C 0.6252(4) 0.5282(3) 0.7330(3) 0.0185(11) Uani 1 1 d . . . . .
C17 C 0.5270(4) 0.5653(3) 0.7292(3) 0.0232(12) Uani 1 1 d . . . . .
C21 C 0.6803(4) 0.4794(3) 0.7955(3) 0.0193(11) Uani 1 1 d . . . . .
C8 C 0.9636(4) 0.7463(4) 0.5392(3) 0.0286(13) Uani 1 1 d . . . . .
H8 H 1.0344 0.7454 0.5441 0.034 Uiso 1 1 calc R U . . .
F1 F 0.6572(3) 0.2525(3) 0.5800(4) 0.137(3) Uani 1 1 d . . . . .
C5 C 0.7508(4) 0.7500(4) 0.5190(3) 0.0237(12) Uani 1 1 d . . . . .
C19 C 0.5373(4) 0.5038(4) 0.8544(3) 0.0277(13) Uani 1 1 d . . . . .
H19 H 0.5073 0.4954 0.8958 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7250(4) 0.6223(3) 0.6588(3) 0.0189(11) Uani 1 1 d . . . . .
C18 C 0.4846(4) 0.5521(4) 0.7921(3) 0.0256(13) Uani 1 1 d . . . . .
H18 H 0.4197 0.5764 0.7920 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9165(4) 0.6712(4) 0.5687(3) 0.0230(12) Uani 1 1 d . . . . .
C22 C 0.7878(4) 0.4394(4) 0.7989(3) 0.0244(12) Uani 1 1 d . . . . .
H22 H 0.8064 0.4532 0.7507 0.029 Uiso 1 1 calc R U . . .
F3 F 0.7856(5) 0.2149(4) 0.4933(3) 0.117(2) Uani 1 1 d . . . . .
C3 C 0.6720(4) 0.4765(4) 0.6124(3) 0.0242(12) Uani 1 1 d . . . . .
H3 H 0.6411 0.4163 0.6079 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9083(4) 0.8220(4) 0.5027(3) 0.0300(13) Uani 1 1 d . . . . .
H7 H 0.9422 0.8724 0.4849 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6336(4) 0.4678(4) 0.8563(3) 0.0263(13) Uani 1 1 d . . . . .
H20 H 0.6680 0.4352 0.8989 0.032 Uiso 1 1 calc R U . . .
F4 F 0.8888(4) 0.1077(4) 0.5981(4) 0.114(2) Uani 1 1 d . . . . .
C10 C 0.9764(4) 0.5883(4) 0.6108(3) 0.0288(13) Uani 1 1 d . . . . .
H10 H 0.9335 0.5306 0.6012 0.035 Uiso 1 1 calc R U . . .
C2 C 0.7243(4) 0.5161(4) 0.5650(3) 0.0242(12) Uani 1 1 d . . . . .
H2 H 0.7364 0.4889 0.5209 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6337(4) 0.7492(4) 0.5012(3) 0.0275(13) Uani 1 1 d . . . . .
H13 H 0.6117 0.6953 0.5286 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8036(4) 0.8239(4) 0.4922(3) 0.0293(13) Uani 1 1 d . . . . .
H6 H 0.7673 0.8753 0.4668 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8068(4) 0.8177(4) 0.8231(3) 0.0325(13) Uani 1 1 d . . . . .
H30 H 0.7858 0.7913 0.8643 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4692(4) 0.6219(4) 0.6623(3) 0.0288(13) Uani 1 1 d . . . . .
H25 H 0.5049 0.6137 0.6208 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7382(4) 0.8703(4) 0.7694(4) 0.0353(15) Uani 1 1 d . . . . .
H29 H 0.6716 0.8799 0.7755 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8651(4) 0.4897(4) 0.8605(3) 0.0400(15) Uani 1 1 d . . . . .
H24A H 0.9327 0.4666 0.8600 0.060 Uiso 1 1 calc R U . . .
H24B H 0.8492 0.4764 0.9085 0.060 Uiso 1 1 calc R U . . .
H24C H 0.8622 0.5577 0.8517 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9362(5) 0.8448(4) 0.7527(4) 0.0415(16) Uani 1 1 d . . . . .
H32 H 1.0035 0.8375 0.7471 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5926(4) 0.7317(4) 0.4175(3) 0.0367(15) Uani 1 1 d . . . . .
H15A H 0.6158 0.7820 0.3890 0.055 Uiso 1 1 calc R U . . .
H15B H 0.5191 0.7312 0.4072 0.055 Uiso 1 1 calc R U . . .
H15C H 0.6171 0.6709 0.4036 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5885(4) 0.8400(4) 0.5266(3) 0.0377(15) Uani 1 1 d . . . . .
H14A H 0.6118 0.8946 0.5027 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6100 0.8463 0.5803 0.056 Uiso 1 1 calc R U . . .
H14C H 0.5151 0.8367 0.5131 0.056 Uiso 1 1 calc R U . . .
C31 C 0.9066(4) 0.8054(4) 0.8143(4) 0.0372(15) Uani 1 1 d . . . . .
H31 H 0.9532 0.7708 0.8497 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8676(5) 0.8948(4) 0.6996(4) 0.0438(17) Uani 1 1 d . . . . .
H33 H 0.8882 0.9200 0.6578 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3588(4) 0.5877(4) 0.6351(4) 0.0451(17) Uani 1 1 d . . . . .
H26A H 0.3215 0.5975 0.6741 0.068 Uiso 1 1 calc R U . . .
H26B H 0.3585 0.5206 0.6228 0.068 Uiso 1 1 calc R U . . .
H26C H 0.3270 0.6235 0.5912 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0006(5) 0.6066(4) 0.6955(3) 0.0453(17) Uani 1 1 d . . . . .
H11A H 0.9379 0.6168 0.7123 0.068 Uiso 1 1 calc R U . . .
H11B H 1.0432 0.6625 0.7064 0.068 Uiso 1 1 calc R U . . .
H11C H 1.0358 0.5520 0.7211 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7903(4) 0.3317(4) 0.8098(4) 0.0375(15) Uani 1 1 d . . . . .
H23A H 0.7667 0.3161 0.8547 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8592 0.3089 0.8143 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7466 0.3017 0.7672 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7682(5) 0.9080(4) 0.7077(4) 0.0422(16) Uani 1 1 d . . . . .
H28 H 0.7219 0.9420 0.6716 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4702(5) 0.7287(4) 0.6815(4) 0.0471(18) Uani 1 1 d . . . . .
H27A H 0.5397 0.7507 0.6957 0.071 Uiso 1 1 calc R U . . .
H27B H 0.4364 0.7384 0.7225 0.071 Uiso 1 1 calc R U . . .
H27C H 0.4351 0.7640 0.6383 0.071 Uiso 1 1 calc R U . . .
C12 C 1.0760(4) 0.5683(5) 0.5838(4) 0.0525(19) Uani 1 1 d . . . . .
H12A H 1.1233 0.6201 0.5992 0.079 Uiso 1 1 calc R U . . .
H12B H 1.0611 0.5632 0.5300 0.079 Uiso 1 1 calc R U . . .
H12C H 1.1057 0.5093 0.6055 0.079 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
Sb1 F1 1.807(4) . ?
Sb1 F3 1.814(4) . ?
Sb1 F4 1.842(4) . ?
Sb1 F5 1.853(3) . ?
Sb1 F2 1.855(4) . ?
Sb1 F6 1.858(4) . ?
Cu1 C1 1.885(5) . ?
Cu1 C29 2.129(5) . ?
Cu1 C30 2.217(5) . ?
Cu1 C28 2.455(6) . ?
N2 C1 1.349(6) . ?
N2 C3 1.378(6) . ?
N2 C16 1.450(6) . ?
N1 C1 1.357(6) . ?
N1 C2 1.380(6) . ?
N1 C4 1.443(6) . ?
C4 C5 1.387(7) . ?
C4 C9 1.410(6) . ?
C16 C21 1.393(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.393(7) . ?
C17 C25 1.516(7) . ?
C21 C20 1.389(7) . ?
C21 C22 1.528(7) . ?
C8 C7 1.374(7) . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C5 C6 1.392(7) . ?
C5 C13 1.529(7) . ?
C19 C20 1.374(7) . ?
C19 C18 1.376(7) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C9 C10 1.516(7) . ?
C22 C23 1.512(7) . ?
C22 C24 1.523(7) . ?
C22 H22 0.9800 . ?
C3 C2 1.339(7) . ?
C3 H3 0.9300 . ?
C7 C6 1.371(7) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C10 C11 1.526(8) . ?
C10 C12 1.537(8) . ?
C10 H10 0.9800 . ?
C2 H2 0.9300 . ?
C13 C14 1.514(7) . ?
C13 C15 1.524(7) . ?
C13 H13 0.9800 . ?
C6 H6 0.9300 . ?
C30 C31 1.386(7) . ?
C30 C29 1.395(8) . ?
C30 H30 0.9300 . ?
C25 C27 1.526(8) . ?
C25 C26 1.529(8) . ?
C25 H25 0.9800 . ?
C29 C28 1.374(8) . ?
C29 H29 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 C33 1.372(9) . ?
C32 C31 1.378(8) . ?
C32 H32 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31 0.9300 . ?
C33 C28 1.378(9) . ?
C33 H33 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
F1 Sb1 F3 92.5(3) . . ?
F1 Sb1 F4 177.4(3) . . ?
F3 Sb1 F4 89.6(3) . . ?
F1 Sb1 F5 90.26(19) . . ?
F3 Sb1 F5 91.9(2) . . ?
F4 Sb1 F5 91.2(2) . . ?
F1 Sb1 F2 89.07(19) . . ?
F3 Sb1 F2 89.8(2) . . ?
F4 Sb1 F2 89.4(2) . . ?
F5 Sb1 F2 178.2(2) . . ?
F1 Sb1 F6 90.1(3) . . ?
F3 Sb1 F6 177.1(3) . . ?
F4 Sb1 F6 87.7(3) . . ?
F5 Sb1 F6 87.2(2) . . ?
F2 Sb1 F6 91.2(2) . . ?
C1 Cu1 C29 164.7(2) . . ?
C1 Cu1 C30 156.3(2) . . ?
C29 Cu1 C30 37.4(2) . . ?
C1 Cu1 C28 140.3(2) . . ?
C29 Cu1 C28 33.9(2) . . ?
C30 Cu1 C28 61.7(2) . . ?
C1 N2 C3 111.5(4) . . ?
C1 N2 C16 123.4(4) . . ?
C3 N2 C16 125.1(4) . . ?
C1 N1 C2 111.1(4) . . ?
C1 N1 C4 122.2(4) . . ?
C2 N1 C4 126.5(4) . . ?
C5 C4 C9 123.4(5) . . ?
C5 C4 N1 117.9(4) . . ?
C9 C4 N1 118.6(4) . . ?
C21 C16 C17 123.3(5) . . ?
C21 C16 N2 118.3(4) . . ?
C17 C16 N2 118.4(4) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 C25 120.1(5) . . ?
C16 C17 C25 123.0(5) . . ?
C20 C21 C16 117.2(4) . . ?
C20 C21 C22 120.1(5) . . ?
C16 C21 C22 122.7(4) . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C13 122.8(4) . . ?
C6 C5 C13 120.1(5) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N2 C1 N1 104.0(4) . . ?
N2 C1 Cu1 128.8(4) . . ?
N1 C1 Cu1 127.2(3) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C8 C9 C4 116.2(5) . . ?
C8 C9 C10 122.4(4) . . ?
C4 C9 C10 121.4(4) . . ?
C23 C22 C24 111.5(5) . . ?
C23 C22 C21 111.1(4) . . ?
C24 C22 C21 110.4(4) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C21 C22 H22 107.9 . . ?
C2 C3 N2 106.7(4) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C9 C10 C11 111.0(4) . . ?
C9 C10 C12 112.1(5) . . ?
C11 C10 C12 109.9(5) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C3 C2 N1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C14 C13 C15 110.9(4) . . ?
C14 C13 C5 112.7(4) . . ?
C15 C13 C5 110.4(4) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C5 C13 H13 107.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 Cu1 90.3(4) . . ?
C29 C30 Cu1 67.9(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
Cu1 C30 H30 111.5 . . ?
C17 C25 C27 110.1(5) . . ?
C17 C25 C26 112.9(4) . . ?
C27 C25 C26 109.7(5) . . ?
C17 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 Cu1 86.1(4) . . ?
C30 C29 Cu1 74.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
Cu1 C29 H29 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C33 C28 120.5(6) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 C33 119.4(6) . . ?
C29 C28 Cu1 59.9(3) . . ?
C33 C28 Cu1 89.9(4) . . ?
C29 C28 H28 120.3 . . ?
C33 C28 H28 120.3 . . ?
Cu1 C28 H28 119.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_Q1_a
_database_code_depnum_ccdc_archive 'CCDC 1547791'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2018-04-13 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         'C40 H56 Cl2 Cu F6 N2 Sb'
_chemical_formula_sum            'C40 H56 Cl2 Cu F6 N2 Sb '
_chemical_formula_weight         935.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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                   10.506(5)
_cell_length_b                   20.813(9)
_cell_length_c                   20.435(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.638(10)
_cell_angle_gamma                90
_cell_volume                     4323(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   0.6074
_exptl_transmission_factor_max   0.7122
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.295
_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   ?
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137860
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.1945
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.212
_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             7831
_reflns_number_gt                4681
_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)] 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         7831
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.971
_refine_ls_restrained_S_all      1.971
_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
Sb1 Sb 0.77889(3) 0.86831(2) 0.80044(2) 0.05460(15) Uani 1 1 d . . . . .
Cu02 Cu 0.19491(6) 0.61905(3) 0.66661(3) 0.0535(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6492(3) 0.93266(12) 0.55319(12) 0.1560(10) Uani 1 1 d . . . . .
Cl2 Cl 0.3891(2) 0.92029(12) 0.56985(14) 0.1621(10) Uani 1 1 d . . . . .
N2 N 0.3238(3) 0.74364(18) 0.67454(19) 0.0296(10) Uani 1 1 d . . . . .
N1 N 0.3704(3) 0.69760(18) 0.77051(19) 0.0293(10) Uani 1 1 d . . . . .
C1 C 0.3023(4) 0.6886(2) 0.7053(2) 0.0296(12) Uani 1 1 d . . . . .
C2 C 0.2764(5) 0.7551(2) 0.6028(2) 0.0315(12) Uani 1 1 d . . . . .
C3 C 0.4326(4) 0.7561(2) 0.7793(3) 0.0395(13) Uani 1 1 d . . . . .
H3 H 0.4844 0.7727 0.8195 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4042(4) 0.7844(2) 0.7188(3) 0.0388(13) Uani 1 1 d . . . . .
H4 H 0.4336 0.8244 0.7087 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3774(5) 0.6506(2) 0.8226(2) 0.0331(12) Uani 1 1 d . . . . .
C6 C 0.1584(5) 0.7884(2) 0.5800(3) 0.0369(13) Uani 1 1 d . . . . .
C7 C 0.4807(5) 0.6065(2) 0.8360(3) 0.0404(14) Uani 1 1 d . . . . .
C8 C 0.2817(5) 0.6513(2) 0.8588(3) 0.0404(14) Uani 1 1 d . . . . .
F5 F 0.6460(4) 0.8566(2) 0.8429(2) 0.1403(18) Uani 1 1 d . . . . .
C9 C 0.0804(5) 0.8142(2) 0.6269(3) 0.0465(14) Uani 1 1 d . . . . .
H9 H 0.1354 0.8099 0.6732 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3522(5) 0.7332(2) 0.5607(3) 0.0411(14) Uani 1 1 d . . . . .
F2 F 0.9082(4) 0.8813(2) 0.7587(2) 0.158(2) Uani 1 1 d . . . . .
C11 C 0.0141(5) 0.5654(3) 0.6295(4) 0.0525(16) Uani 1 1 d . . . . .
C12 C 0.1134(5) 0.7966(2) 0.5105(3) 0.0525(15) Uani 1 1 d . . . . .
H12 H 0.0339 0.8174 0.4928 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3035(5) 0.7424(2) 0.4919(3) 0.0511(15) Uani 1 1 d . . . . .
H13 H 0.3503 0.7272 0.4621 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2016(6) 0.4937(3) 0.6590(3) 0.0590(17) Uani 1 1 d . . . . .
C15 C 0.4824(6) 0.5609(3) 0.8851(3) 0.0578(16) Uani 1 1 d . . . . .
H15 H 0.5495 0.5305 0.8948 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4851(5) 0.7014(3) 0.5884(3) 0.0492(15) Uani 1 1 d . . . . .
H16 H 0.4935 0.6929 0.6365 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5872(5) 0.6087(3) 0.7978(3) 0.0592(17) Uani 1 1 d . . . . .
H17 H 0.5897 0.6523 0.7801 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1507(6) 0.5484(3) 0.5519(3) 0.0519(16) Uani 1 1 d . . . . .
C19 C 0.1762(5) 0.7032(3) 0.8479(3) 0.0513(15) Uani 1 1 d . . . . .
H19 H 0.1705 0.7225 0.8035 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0958(6) 0.5234(3) 0.6752(3) 0.0547(16) Uani 1 1 d . . . . .
C21 C 0.1856(6) 0.7741(3) 0.4674(3) 0.0596(17) Uani 1 1 d . . . . .
H21 H 0.1543 0.7803 0.4210 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2296(5) 0.5053(3) 0.5981(4) 0.0593(17) Uani 1 1 d . . . . .
C23 C 0.0452(6) 0.5794(2) 0.5684(3) 0.0547(17) Uani 1 1 d . . . . .
F4 F 0.6498(4) 0.8816(3) 0.7256(2) 0.182(2) Uani 1 1 d . . . . .
C24 C 0.3868(6) 0.5595(3) 0.9201(3) 0.0650(18) Uani 1 1 d . . . . .
H24 H 0.3893 0.5280 0.9527 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2890(6) 0.6037(3) 0.9077(3) 0.0561(16) Uani 1 1 d . . . . .
H25 H 0.2255 0.6022 0.9322 0.067 Uiso 1 1 calc R U . . .
F3 F 0.7869(4) 0.95101(19) 0.8268(3) 0.182(2) Uani 1 1 d . . . . .
F1 F 0.9054(4) 0.8520(3) 0.8773(2) 0.187(2) Uani 1 1 d . . . . .
C26 C 0.5539(6) 0.5625(3) 0.7383(3) 0.094(2) Uani 1 1 d . . . . .
H26A H 0.5647 0.5191 0.7546 0.141 Uiso 1 1 calc R U . . .
H26B H 0.6115 0.5703 0.7094 0.141 Uiso 1 1 calc R U . . .
H26C H 0.4643 0.5691 0.7132 0.141 Uiso 1 1 calc R U . . .
F6 F 0.7699(4) 0.7844(2) 0.7811(3) 0.219(3) Uani 1 1 d . . . . .
C27 C 0.0639(6) 0.5073(3) 0.7427(3) 0.102(3) Uani 1 1 d . . . . .
H27A H 0.0313 0.4641 0.7412 0.153 Uiso 1 1 calc R U . . .
H27B H -0.0017 0.5366 0.7501 0.153 Uiso 1 1 calc R U . . .
H27C H 0.1422 0.5113 0.7788 0.153 Uiso 1 1 calc R U . . .
C28 C 0.0473(6) 0.8844(3) 0.6150(3) 0.091(2) Uani 1 1 d . . . . .
H28A H 0.1249 0.9077 0.6125 0.137 Uiso 1 1 calc R U . . .
H28B H 0.0150 0.9009 0.6516 0.137 Uiso 1 1 calc R U . . .
H28C H -0.0189 0.8893 0.5733 0.137 Uiso 1 1 calc R U . . .
C29 C -0.0393(6) 0.6242(3) 0.5169(3) 0.100(3) Uani 1 1 d . . . . .
H29A H 0.0152 0.6566 0.5044 0.151 Uiso 1 1 calc R U . . .
H29B H -0.1038 0.6442 0.5360 0.151 Uiso 1 1 calc R U . . .
H29C H -0.0827 0.6002 0.4774 0.151 Uiso 1 1 calc R U . . .
C30 C -0.1108(6) 0.5914(3) 0.6446(4) 0.102(3) Uani 1 1 d . . . . .
H30A H -0.1659 0.5562 0.6505 0.153 Uiso 1 1 calc R U . . .
H30B H -0.1570 0.6177 0.6076 0.153 Uiso 1 1 calc R U . . .
H30C H -0.0883 0.6167 0.6852 0.153 Uiso 1 1 calc R U . . .
C31 C 0.2137(6) 0.7554(3) 0.8997(4) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.2157 0.7385 0.9436 0.165 Uiso 1 1 calc R U . . .
H31B H 0.1504 0.7896 0.8890 0.165 Uiso 1 1 calc R U . . .
H31C H 0.2992 0.7717 0.8995 0.165 Uiso 1 1 calc R U . . .
C32 C 0.1746(6) 0.5611(3) 0.4827(3) 0.100(2) Uani 1 1 d . . . . .
H32A H 0.0928 0.5586 0.4488 0.150 Uiso 1 1 calc R U . . .
H32B H 0.2346 0.5296 0.4735 0.150 Uiso 1 1 calc R U . . .
H32C H 0.2117 0.6032 0.4821 0.150 Uiso 1 1 calc R U . . .
C33 C 0.5952(6) 0.7461(3) 0.5841(4) 0.130(3) Uani 1 1 d . . . . .
H33A H 0.5931 0.7536 0.5375 0.194 Uiso 1 1 calc R U . . .
H33B H 0.6779 0.7270 0.6066 0.194 Uiso 1 1 calc R U . . .
H33C H 0.5850 0.7861 0.6055 0.194 Uiso 1 1 calc R U . . .
C34 C 0.4986(6) 0.6386(3) 0.5558(4) 0.110(3) Uani 1 1 d . . . . .
H34A H 0.4308 0.6099 0.5616 0.165 Uiso 1 1 calc R U . . .
H34B H 0.5832 0.6204 0.5763 0.165 Uiso 1 1 calc R U . . .
H34C H 0.4904 0.6451 0.5084 0.165 Uiso 1 1 calc R U . . .
C35 C 0.0412(5) 0.6776(3) 0.8473(4) 0.125(3) Uani 1 1 d . . . . .
H35A H 0.0267 0.6378 0.8229 0.188 Uiso 1 1 calc R U . . .
H35B H -0.0244 0.7082 0.8258 0.188 Uiso 1 1 calc R U . . .
H35C H 0.0357 0.6706 0.8930 0.188 Uiso 1 1 calc R U . . .
C36 C 0.7234(5) 0.5927(3) 0.8416(3) 0.114(3) Uani 1 1 d . . . . .
H36A H 0.7246 0.5491 0.8571 0.170 Uiso 1 1 calc R U . . .
H36B H 0.7445 0.6211 0.8799 0.170 Uiso 1 1 calc R U . . .
H36C H 0.7870 0.5978 0.8156 0.170 Uiso 1 1 calc R U . . .
C37 C -0.0428(6) 0.7768(3) 0.6226(4) 0.134(3) Uani 1 1 d . . . . .
H37A H -0.1006 0.7817 0.5783 0.200 Uiso 1 1 calc R U . . .
H37B H -0.0854 0.7925 0.6558 0.200 Uiso 1 1 calc R U . . .
H37C H -0.0215 0.7322 0.6309 0.200 Uiso 1 1 calc R U . . .
C38 C 0.2810(6) 0.4449(3) 0.7084(3) 0.112(3) Uani 1 1 d . . . . .
H38A H 0.2288 0.4071 0.7087 0.168 Uiso 1 1 calc R U . . .
H38B H 0.3052 0.4631 0.7530 0.168 Uiso 1 1 calc R U . . .
H38C H 0.3589 0.4336 0.6946 0.168 Uiso 1 1 calc R U . . .
C39 C 0.3438(6) 0.4710(3) 0.5796(4) 0.113(3) Uani 1 1 d . . . . .
H39A H 0.4228 0.4776 0.6148 0.170 Uiso 1 1 calc R U . . .
H39B H 0.3555 0.4879 0.5378 0.170 Uiso 1 1 calc R U . . .
H39C H 0.3252 0.4258 0.5747 0.170 Uiso 1 1 calc R U . . .
C40 C 0.5324(7) 0.9582(3) 0.5935(3) 0.111(3) Uani 1 1 d . . . . .
H40A H 0.5671 0.9526 0.6418 0.133 Uiso 1 1 calc R U . . .
H40B H 0.5174 1.0038 0.5850 0.133 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
Sb1 F6 1.788(4) . ?
Sb1 F4 1.790(4) . ?
Sb1 F2 1.797(4) . ?
Sb1 F3 1.799(4) . ?
Sb1 F1 1.814(4) . ?
Sb1 F5 1.837(3) . ?
Cu02 C1 1.881(5) . ?
Cu02 C11 2.168(5) . ?
Cu02 C20 2.275(5) . ?
Cu02 C23 2.364(5) . ?
Cl1 C40 1.725(6) . ?
Cl2 C40 1.660(6) . ?
N2 C1 1.354(5) . ?
N2 C4 1.366(5) . ?
N2 C2 1.444(5) . ?
N1 C1 1.357(5) . ?
N1 C3 1.372(5) . ?
N1 C5 1.433(5) . ?
C2 C10 1.388(6) . ?
C2 C6 1.394(6) . ?
C3 C4 1.333(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C8 1.391(6) . ?
C5 C7 1.395(6) . ?
C6 C12 1.390(6) . ?
C6 C9 1.508(6) . ?
C7 C15 1.379(6) . ?
C7 C17 1.517(7) . ?
C8 C25 1.395(7) . ?
C8 C19 1.524(6) . ?
C9 C37 1.493(6) . ?
C9 C28 1.508(6) . ?
C9 H9 0.9800 . ?
C10 C13 1.382(6) . ?
C10 C16 1.519(6) . ?
C11 C23 1.398(7) . ?
C11 C20 1.404(7) . ?
C11 C30 1.522(7) . ?
C12 C21 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C21 1.380(7) . ?
C13 H13 0.9300 . ?
C14 C22 1.371(7) . ?
C14 C20 1.382(7) . ?
C14 C38 1.524(7) . ?
C15 C24 1.372(7) . ?
C15 H15 0.9300 . ?
C16 C34 1.490(7) . ?
C16 C33 1.503(7) . ?
C16 H16 0.9800 . ?
C17 C26 1.521(7) . ?
C17 C36 1.521(7) . ?
C17 H17 0.9800 . ?
C18 C23 1.395(7) . ?
C18 C22 1.409(7) . ?
C18 C32 1.522(7) . ?
C19 C31 1.498(7) . ?
C19 C35 1.513(6) . ?
C19 H19 0.9800 . ?
C20 C27 1.535(7) . ?
C21 H21 0.9300 . ?
C22 C39 1.525(7) . ?
C23 C29 1.514(7) . ?
C24 C25 1.354(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
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 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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 0.9700 . ?
C40 H40B 0.9700 . ?

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
F6 Sb1 F4 88.6(3) . . ?
F6 Sb1 F2 92.6(2) . . ?
F4 Sb1 F2 94.1(2) . . ?
F6 Sb1 F3 175.3(3) . . ?
F4 Sb1 F3 94.3(3) . . ?
F2 Sb1 F3 90.81(19) . . ?
F6 Sb1 F1 89.7(3) . . ?
F4 Sb1 F1 177.5(2) . . ?
F2 Sb1 F1 87.8(2) . . ?
F3 Sb1 F1 87.2(2) . . ?
F6 Sb1 F5 88.4(2) . . ?
F4 Sb1 F5 85.5(2) . . ?
F2 Sb1 F5 179.0(2) . . ?
F3 Sb1 F5 88.25(17) . . ?
F1 Sb1 F5 92.5(2) . . ?
C1 Cu02 C11 157.2(2) . . ?
C1 Cu02 C20 151.5(2) . . ?
C11 Cu02 C20 36.74(19) . . ?
C1 Cu02 C23 145.6(2) . . ?
C11 Cu02 C23 35.60(19) . . ?
C20 Cu02 C23 62.65(19) . . ?
C1 N2 C4 111.5(4) . . ?
C1 N2 C2 123.8(4) . . ?
C4 N2 C2 124.6(4) . . ?
C1 N1 C3 111.5(4) . . ?
C1 N1 C5 123.4(4) . . ?
C3 N1 C5 125.1(4) . . ?
N2 C1 N1 103.3(4) . . ?
N2 C1 Cu02 127.5(4) . . ?
N1 C1 Cu02 129.1(4) . . ?
C10 C2 C6 123.9(5) . . ?
C10 C2 N2 118.0(4) . . ?
C6 C2 N2 118.1(4) . . ?
C4 C3 N1 106.4(4) . . ?
C4 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C3 C4 N2 107.2(4) . . ?
C3 C4 H4 126.4 . . ?
N2 C4 H4 126.4 . . ?
C8 C5 C7 122.2(5) . . ?
C8 C5 N1 118.8(4) . . ?
C7 C5 N1 119.0(4) . . ?
C12 C6 C2 116.5(5) . . ?
C12 C6 C9 120.5(5) . . ?
C2 C6 C9 123.0(5) . . ?
C15 C7 C5 117.5(5) . . ?
C15 C7 C17 121.3(5) . . ?
C5 C7 C17 121.2(5) . . ?
C5 C8 C25 117.3(5) . . ?
C5 C8 C19 121.6(5) . . ?
C25 C8 C19 121.1(5) . . ?
C37 C9 C28 109.5(5) . . ?
C37 C9 C6 112.3(4) . . ?
C28 C9 C6 112.4(4) . . ?
C37 C9 H9 107.5 . . ?
C28 C9 H9 107.5 . . ?
C6 C9 H9 107.5 . . ?
C13 C10 C2 117.5(5) . . ?
C13 C10 C16 120.5(5) . . ?
C2 C10 C16 122.0(5) . . ?
C23 C11 C20 118.9(5) . . ?
C23 C11 C30 121.0(6) . . ?
C20 C11 C30 120.0(6) . . ?
C23 C11 Cu02 79.9(3) . . ?
C20 C11 Cu02 75.8(3) . . ?
C30 C11 Cu02 118.1(4) . . ?
C21 C12 C6 120.7(5) . . ?
C21 C12 H12 119.6 . . ?
C6 C12 H12 119.6 . . ?
C21 C13 C10 120.2(5) . . ?
C21 C13 H13 119.9 . . ?
C10 C13 H13 119.9 . . ?
C22 C14 C20 120.6(6) . . ?
C22 C14 C38 120.8(6) . . ?
C20 C14 C38 118.6(6) . . ?
C24 C15 C7 121.2(5) . . ?
C24 C15 H15 119.4 . . ?
C7 C15 H15 119.4 . . ?
C34 C16 C33 110.7(5) . . ?
C34 C16 C10 113.4(4) . . ?
C33 C16 C10 111.0(5) . . ?
C34 C16 H16 107.1 . . ?
C33 C16 H16 107.1 . . ?
C10 C16 H16 107.1 . . ?
C7 C17 C26 110.0(4) . . ?
C7 C17 C36 113.4(5) . . ?
C26 C17 C36 108.9(5) . . ?
C7 C17 H17 108.1 . . ?
C26 C17 H17 108.1 . . ?
C36 C17 H17 108.1 . . ?
C23 C18 C22 120.1(5) . . ?
C23 C18 C32 118.1(6) . . ?
C22 C18 C32 121.7(6) . . ?
C31 C19 C35 109.8(5) . . ?
C31 C19 C8 111.0(5) . . ?
C35 C19 C8 113.4(5) . . ?
C31 C19 H19 107.4 . . ?
C35 C19 H19 107.4 . . ?
C8 C19 H19 107.4 . . ?
C14 C20 C11 120.8(6) . . ?
C14 C20 C27 119.3(6) . . ?
C11 C20 C27 119.9(6) . . ?
C14 C20 Cu02 87.8(3) . . ?
C11 C20 Cu02 67.5(3) . . ?
C27 C20 Cu02 117.9(4) . . ?
C13 C21 C12 121.1(5) . . ?
C13 C21 H21 119.4 . . ?
C12 C21 H21 119.4 . . ?
C14 C22 C18 119.7(6) . . ?
C14 C22 C39 120.3(7) . . ?
C18 C22 C39 120.0(7) . . ?
C18 C23 C11 119.8(5) . . ?
C18 C23 C29 118.6(6) . . ?
C11 C23 C29 121.4(6) . . ?
C18 C23 Cu02 88.1(3) . . ?
C11 C23 Cu02 64.5(3) . . ?
C29 C23 Cu02 121.5(4) . . ?
C25 C24 C15 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C15 C24 H24 119.7 . . ?
C24 C25 C8 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C8 C25 H25 119.4 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C28 H28A 109.5 . . ?
C9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C18 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C33 H33A 109.5 . . ?
C16 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C16 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C19 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C37 H37A 109.5 . . ?
C9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C38 H38A 109.5 . . ?
C14 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C14 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C39 H39A 109.5 . . ?
C22 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C22 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl2 C40 Cl1 114.7(4) . . ?
Cl2 C40 H40A 108.6 . . ?
Cl1 C40 H40A 108.6 . . ?
Cl2 C40 H40B 108.6 . . ?
Cl1 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_Q1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1540047'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2018-04-13 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         'C33 H59 Cu F6 N3 Sb Si3'
_chemical_formula_sum            'C33 H59 Cu F6 N3 Sb Si3'
_chemical_formula_weight         881.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.605(4)
_cell_length_b                   14.057(4)
_cell_length_c                   21.790(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.833(9)
_cell_angle_gamma                90
_cell_volume                     3967(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9377
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   0.6679
_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    1.363
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            182758
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.1797
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         25.248
_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             7182
_reflns_number_gt                4904
_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)+(0.0133P)²+9.3216P] 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         7182
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.012
_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
Sb1 Sb 0.24661(2) 0.26782(2) 0.74701(2) 0.01788(8) Uani 1 1 d . . . . .
Cu1 Cu 0.25478(4) 0.78512(3) 0.65592(2) 0.01970(13) Uani 1 1 d . . . . .
Si1 Si 0.25388(8) 0.79697(7) 0.55419(5) 0.0123(3) Uani 1 1 d . . . . .
Si3 Si 0.27031(9) 1.00390(8) 0.56760(6) 0.0176(3) Uani 1 1 d . . . . .
Si2 Si 0.24329(9) 0.92037(8) 0.43411(6) 0.0180(3) Uani 1 1 d . . . . .
F4 F 0.13228(18) 0.34817(17) 0.72595(12) 0.0288(6) Uani 1 1 d . . . . .
F5 F 0.33496(19) 0.37232(17) 0.76682(13) 0.0352(7) Uani 1 1 d . . . . .
F6 F 0.24361(19) 0.26439(18) 0.83239(11) 0.0323(6) Uani 1 1 d . . . . .
F1 F 0.36038(19) 0.18626(17) 0.76850(14) 0.0378(7) Uani 1 1 d . . . . .
F2 F 0.15915(19) 0.16160(18) 0.72858(14) 0.0380(7) Uani 1 1 d . . . . .
F3 F 0.2493(2) 0.2703(2) 0.66173(13) 0.0483(8) Uani 1 1 d . . . . .
N2 N 0.3309(2) 0.7048(2) 0.53085(15) 0.0133(7) Uani 1 1 d . . . . .
N1 N 0.1667(2) 0.7093(2) 0.50258(15) 0.0120(7) Uani 1 1 d . . . . .
N3 N 0.2565(2) 0.9042(2) 0.51630(15) 0.0133(8) Uani 1 1 d . . . . .
C1 C 0.1402(3) 0.7432(3) 0.71922(18) 0.0163(9) Uani 1 1 d . . . . .
C2 C 0.2851(3) 0.8529(3) 0.75977(19) 0.0158(10) Uani 1 1 d . . . . .
C3 C 0.2424(3) 0.5502(3) 0.48718(19) 0.0145(9) Uani 1 1 d . . . . .
C4 C 0.1776(3) 0.8355(3) 0.73814(19) 0.0163(10) Uani 1 1 d . . . . .
C5 C 0.2097(3) 0.6671(3) 0.72269(19) 0.0178(10) Uani 1 1 d . . . . .
C6 C 0.0252(3) 0.7254(3) 0.6992(2) 0.0257(10) Uani 1 1 d . . . . .
H6A H -0.0103 0.7779 0.6738 0.039 Uiso 1 1 calc R U . . .
H6B H 0.0033 0.7190 0.7369 0.039 Uiso 1 1 calc R U . . .
H6C H 0.0095 0.6680 0.6742 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3548(3) 0.7765(3) 0.76308(19) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.2213(3) 0.4281(3) 0.4070(2) 0.0229(11) Uani 1 1 d . . . . .
H8 H 0.2087 0.4108 0.3641 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3168(3) 0.6846(3) 0.74311(19) 0.0194(10) Uani 1 1 d . . . . .
C10 C 0.2363(3) 0.3592(3) 0.4541(2) 0.0198(10) Uani 1 1 d . . . . .
H10 H 0.2347 0.2952 0.4430 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4423(3) 0.6840(3) 0.5413(2) 0.0181(10) Uani 1 1 d . . . . .
C12 C 0.2469(3) 0.6521(3) 0.50518(19) 0.0134(9) Uani 1 1 d . . . . .
C13 C 0.2572(3) 0.4806(3) 0.5343(2) 0.0150(9) Uani 1 1 d . . . . .
H13 H 0.2693 0.4980 0.5772 0.018 Uiso 1 1 calc R U . . .
C14 C 0.1722(3) 0.5661(3) 0.7108(2) 0.0249(11) Uani 1 1 d . . . . .
H14A H 0.2136 0.5260 0.7444 0.037 Uiso 1 1 calc R U . . .
H14B H 0.1775 0.5451 0.6700 0.037 Uiso 1 1 calc R U . . .
H14C H 0.1014 0.5629 0.7102 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1021(3) 0.9134(3) 0.7394(2) 0.0240(10) Uani 1 1 d . . . . .
H15A H 0.0627 0.8951 0.7673 0.036 Uiso 1 1 calc R U . . .
H15B H 0.0564 0.9236 0.6966 0.036 Uiso 1 1 calc R U . . .
H15C H 0.1391 0.9710 0.7551 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0432(3) 0.6191(3) 0.5424(2) 0.0205(10) Uani 1 1 d . . . . .
H16A H 0.0762 0.6464 0.5841 0.031 Uiso 1 1 calc R U . . .
H16B H 0.0746 0.5589 0.5392 0.031 Uiso 1 1 calc R U . . .
H16C H -0.0289 0.6100 0.5370 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2156(4) 0.8078(3) 0.3865(2) 0.0308(12) Uani 1 1 d . . . . .
H17A H 0.1476 0.7859 0.3839 0.046 Uiso 1 1 calc R U . . .
H17B H 0.2654 0.7604 0.4073 0.046 Uiso 1 1 calc R U . . .
H17C H 0.2194 0.8193 0.3439 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2250(3) 0.5231(3) 0.4240(2) 0.0176(10) Uani 1 1 d . . . . .
H18 H 0.2157 0.5695 0.3922 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2538(3) 0.3852(3) 0.5175(2) 0.0196(10) Uani 1 1 d . . . . .
H19 H 0.2633 0.3386 0.5491 0.024 Uiso 1 1 calc R U . . .
C20 C 0.0081(3) 0.6425(3) 0.4238(2) 0.0276(11) Uani 1 1 d . . . . .
H20A H 0.0407 0.5826 0.4214 0.041 Uiso 1 1 calc R U . . .
H20B H 0.0182 0.6849 0.3917 0.041 Uiso 1 1 calc R U . . .
H20C H -0.0645 0.6327 0.4162 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3903(3) 0.6034(3) 0.7447(2) 0.0290(11) Uani 1 1 d . . . . .
H21A H 0.4034 0.5696 0.7846 0.044 Uiso 1 1 calc R U . . .
H21B H 0.4540 0.6281 0.7410 0.044 Uiso 1 1 calc R U . . .
H21C H 0.3601 0.5610 0.7094 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3889(3) 0.9933(3) 0.6374(2) 0.0237(11) Uani 1 1 d . . . . .
H22A H 0.4484 0.9952 0.6226 0.036 Uiso 1 1 calc R U . . .
H22B H 0.3878 0.9340 0.6591 0.036 Uiso 1 1 calc R U . . .
H22C H 0.3919 1.0450 0.6667 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0555(3) 0.6856(3) 0.4904(2) 0.0171(9) Uani 1 1 d . . . . .
C24 C 0.4990(3) 0.7745(3) 0.5705(2) 0.0295(11) Uani 1 1 d . . . . .
H24A H 0.4874 0.7872 0.6110 0.044 Uiso 1 1 calc R U . . .
H24B H 0.4739 0.8268 0.5416 0.044 Uiso 1 1 calc R U . . .
H24C H 0.5717 0.7665 0.5772 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3264(4) 0.9508(3) 0.7811(2) 0.0274(11) Uani 1 1 d . . . . .
H25A H 0.3313 0.9595 0.8256 0.041 Uiso 1 1 calc R U . . .
H25B H 0.2807 0.9977 0.7554 0.041 Uiso 1 1 calc R U . . .
H25C H 0.3936 0.9575 0.7759 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1524(3) 1.0154(3) 0.5926(2) 0.0235(11) Uani 1 1 d . . . . .
H26A H 0.1443 0.9594 0.6158 0.035 Uiso 1 1 calc R U . . .
H26B H 0.0934 1.0227 0.5551 0.035 Uiso 1 1 calc R U . . .
H26C H 0.1586 1.0701 0.6199 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0040(3) 0.7803(3) 0.4942(2) 0.0319(12) Uani 1 1 d . . . . .
H27A H 0.0133 0.8224 0.4617 0.048 Uiso 1 1 calc R U . . .
H27B H 0.0345 0.8079 0.5360 0.048 Uiso 1 1 calc R U . . .
H27C H -0.0684 0.7704 0.4872 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4698(3) 0.7941(3) 0.7923(2) 0.0318(12) Uani 1 1 d . . . . .
H28A H 0.4957 0.8259 0.7614 0.048 Uiso 1 1 calc R U . . .
H28B H 0.5049 0.7344 0.8040 0.048 Uiso 1 1 calc R U . . .
H28C H 0.4816 0.8330 0.8301 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4804(3) 0.6022(3) 0.5881(2) 0.0342(13) Uani 1 1 d . . . . .
H29A H 0.4490 0.5440 0.5685 0.051 Uiso 1 1 calc R U . . .
H29B H 0.4622 0.6137 0.6267 0.051 Uiso 1 1 calc R U . . .
H29C H 0.5541 0.5972 0.5986 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3652(3) 0.9678(3) 0.4237(2) 0.0292(11) Uani 1 1 d . . . . .
H30A H 0.4143 0.9170 0.4289 0.044 Uiso 1 1 calc R U . . .
H30B H 0.3929 1.0160 0.4555 0.044 Uiso 1 1 calc R U . . .
H30C H 0.3510 0.9947 0.3814 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1326(4) 1.0007(4) 0.3947(2) 0.0371(13) Uani 1 1 d . . . . .
H31A H 0.1442 1.0619 0.4152 0.056 Uiso 1 1 calc R U . . .
H31B H 0.0700 0.9739 0.3986 0.056 Uiso 1 1 calc R U . . .
H31C H 0.1269 1.0078 0.3499 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2864(4) 1.1183(3) 0.5286(2) 0.0349(13) Uani 1 1 d . . . . .
H32A H 0.2269 1.1294 0.4919 0.052 Uiso 1 1 calc R U . . .
H32B H 0.3470 1.1151 0.5148 0.052 Uiso 1 1 calc R U . . .
H32C H 0.2936 1.1694 0.5589 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4608(4) 0.6643(4) 0.4772(2) 0.0413(14) Uani 1 1 d . . . . .
H33A H 0.4388 0.7181 0.4492 0.062 Uiso 1 1 calc R U . . .
H33B H 0.4222 0.6091 0.4577 0.062 Uiso 1 1 calc R U . . .
H33C H 0.5330 0.6532 0.4842 0.062 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
Sb1 F5 1.863(2) . ?
Sb1 F4 1.862(2) . ?
Sb1 F1 1.867(2) . ?
Sb1 F3 1.870(3) . ?
Sb1 F6 1.874(2) . ?
Sb1 F2 1.875(2) . ?
Cu1 Si1 2.2192(15) . ?
Cu1 C9 2.309(4) . ?
Cu1 C7 2.318(4) . ?
Cu1 C2 2.372(4) . ?
Cu1 C5 2.407(4) . ?
Cu1 C4 2.443(4) . ?
Cu1 C1 2.449(4) . ?
Si1 N3 1.724(3) . ?
Si1 N2 1.834(3) . ?
Si1 N1 1.836(3) . ?
Si1 C12 2.288(4) . ?
Si3 N3 1.767(3) . ?
Si3 C22 1.854(4) . ?
Si3 C26 1.852(4) . ?
Si3 C32 1.863(4) . ?
Si2 N3 1.759(3) . ?
Si2 C30 1.864(4) . ?
Si2 C31 1.868(4) . ?
Si2 C17 1.865(4) . ?
N2 C12 1.333(5) . ?
N2 C11 1.491(5) . ?
N1 C12 1.342(5) . ?
N1 C23 1.491(5) . ?
C1 C5 1.415(6) . ?
C1 C4 1.409(6) . ?
C1 C6 1.511(5) . ?
C2 C4 1.414(6) . ?
C2 C7 1.420(6) . ?
C2 C25 1.506(6) . ?
C3 C18 1.378(5) . ?
C3 C13 1.387(5) . ?
C3 C12 1.482(5) . ?
C4 C15 1.506(5) . ?
C5 C9 1.408(6) . ?
C5 C14 1.504(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C9 1.409(6) . ?
C7 C28 1.518(6) . ?
C8 C10 1.380(6) . ?
C8 C18 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C21 1.511(6) . ?
C10 C19 1.377(6) . ?
C10 H10 0.9300 . ?
C11 C29 1.518(6) . ?
C11 C33 1.519(6) . ?
C11 C24 1.522(6) . ?
C13 C19 1.388(5) . ?
C13 H13 0.9300 . ?
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 C23 1.518(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C23 1.522(6) . ?
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 C27 1.518(6) . ?
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 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
F5 Sb1 F4 90.57(11) . . ?
F5 Sb1 F1 89.98(11) . . ?
F4 Sb1 F1 179.34(11) . . ?
F5 Sb1 F3 90.47(13) . . ?
F4 Sb1 F3 90.73(12) . . ?
F1 Sb1 F3 89.64(13) . . ?
F5 Sb1 F6 89.94(12) . . ?
F4 Sb1 F6 89.41(11) . . ?
F1 Sb1 F6 90.21(12) . . ?
F3 Sb1 F6 179.56(13) . . ?
F5 Sb1 F2 178.90(13) . . ?
F4 Sb1 F2 90.16(11) . . ?
F1 Sb1 F2 89.30(12) . . ?
F3 Sb1 F2 90.34(13) . . ?
F6 Sb1 F2 89.24(12) . . ?
Si1 Cu1 C9 139.15(11) . . ?
Si1 Cu1 C7 146.31(11) . . ?
C9 Cu1 C7 35.46(15) . . ?
Si1 Cu1 C2 150.35(10) . . ?
C9 Cu1 C2 63.11(14) . . ?
C7 Cu1 C2 35.23(14) . . ?
Si1 Cu1 C5 136.97(11) . . ?
C9 Cu1 C5 34.67(14) . . ?
C7 Cu1 C5 62.27(14) . . ?
C2 Cu1 C5 72.67(14) . . ?
Si1 Cu1 C4 147.00(10) . . ?
C9 Cu1 C4 72.84(14) . . ?
C7 Cu1 C4 61.86(14) . . ?
C2 Cu1 C4 34.11(14) . . ?
C5 Cu1 C4 60.68(14) . . ?
Si1 Cu1 C1 140.43(10) . . ?
C9 Cu1 C1 61.61(14) . . ?
C7 Cu1 C1 72.47(13) . . ?
C2 Cu1 C1 60.92(13) . . ?
C5 Cu1 C1 33.86(13) . . ?
C4 Cu1 C1 33.49(13) . . ?
N3 Si1 N2 112.76(16) . . ?
N3 Si1 N1 113.42(16) . . ?
N2 Si1 N1 70.91(14) . . ?
N3 Si1 Cu1 123.33(12) . . ?
N2 Si1 Cu1 113.29(11) . . ?
N1 Si1 Cu1 111.50(11) . . ?
N3 Si1 C12 123.95(15) . . ?
N2 Si1 C12 35.64(14) . . ?
N1 Si1 C12 35.92(13) . . ?
Cu1 Si1 C12 112.71(11) . . ?
N3 Si3 C22 110.61(18) . . ?
N3 Si3 C26 108.79(18) . . ?
C22 Si3 C26 112.3(2) . . ?
N3 Si3 C32 113.61(19) . . ?
C22 Si3 C32 104.5(2) . . ?
C26 Si3 C32 107.0(2) . . ?
N3 Si2 C30 110.63(19) . . ?
N3 Si2 C31 111.3(2) . . ?
C30 Si2 C31 110.5(2) . . ?
N3 Si2 C17 113.34(18) . . ?
C30 Si2 C17 105.8(2) . . ?
C31 Si2 C17 105.1(2) . . ?
C12 N2 C11 131.0(3) . . ?
C12 N2 Si1 91.1(2) . . ?
C11 N2 Si1 137.5(3) . . ?
C12 N1 C23 129.8(3) . . ?
C12 N1 Si1 90.7(2) . . ?
C23 N1 Si1 133.5(3) . . ?
Si1 N3 Si2 126.18(19) . . ?
Si1 N3 Si3 113.84(18) . . ?
Si2 N3 Si3 119.95(18) . . ?
C5 C1 C4 120.4(4) . . ?
C5 C1 C6 120.5(4) . . ?
C4 C1 C6 119.1(4) . . ?
C5 C1 Cu1 71.4(2) . . ?
C4 C1 Cu1 73.0(2) . . ?
C6 C1 Cu1 131.2(3) . . ?
C4 C2 C7 119.6(4) . . ?
C4 C2 C25 120.7(4) . . ?
C7 C2 C25 119.7(4) . . ?
C4 C2 Cu1 75.7(2) . . ?
C7 C2 Cu1 70.3(2) . . ?
C25 C2 Cu1 127.0(3) . . ?
C18 C3 C13 119.2(4) . . ?
C18 C3 C12 120.8(4) . . ?
C13 C3 C12 120.0(4) . . ?
C2 C4 C1 120.0(4) . . ?
C2 C4 C15 120.7(4) . . ?
C1 C4 C15 119.2(4) . . ?
C2 C4 Cu1 70.2(2) . . ?
C1 C4 Cu1 73.5(2) . . ?
C15 C4 Cu1 132.3(3) . . ?
C9 C5 C1 119.6(4) . . ?
C9 C5 C14 118.9(4) . . ?
C1 C5 C14 121.2(4) . . ?
C9 C5 Cu1 68.9(2) . . ?
C1 C5 Cu1 74.7(2) . . ?
C14 C5 Cu1 133.0(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C2 120.0(4) . . ?
C9 C7 C28 120.9(4) . . ?
C2 C7 C28 119.0(4) . . ?
C9 C7 Cu1 71.9(2) . . ?
C2 C7 Cu1 74.5(2) . . ?
C28 C7 Cu1 128.8(3) . . ?
C10 C8 C18 119.6(4) . . ?
C10 C8 H8 120.2 . . ?
C18 C8 H8 120.2 . . ?
C5 C9 C7 120.3(4) . . ?
C5 C9 C21 119.2(4) . . ?
C7 C9 C21 120.5(4) . . ?
C5 C9 Cu1 76.4(2) . . ?
C7 C9 Cu1 72.6(2) . . ?
C21 C9 Cu1 123.6(3) . . ?
C19 C10 C8 120.0(4) . . ?
C19 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
N2 C11 C29 112.0(3) . . ?
N2 C11 C33 110.0(3) . . ?
C29 C11 C33 111.1(4) . . ?
N2 C11 C24 105.2(3) . . ?
C29 C11 C24 109.1(4) . . ?
C33 C11 C24 109.3(4) . . ?
N2 C12 N1 105.4(3) . . ?
N2 C12 C3 127.5(4) . . ?
N1 C12 C3 127.0(4) . . ?
N2 C12 Si1 53.24(19) . . ?
N1 C12 Si1 53.37(19) . . ?
C3 C12 Si1 167.6(3) . . ?
C3 C13 C19 120.0(4) . . ?
C3 C13 H13 120.0 . . ?
C19 C13 H13 120.0 . . ?
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 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C16 H16A 109.5 . . ?
C23 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C23 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C8 121.0(4) . . ?
C3 C18 H18 119.5 . . ?
C8 C18 H18 119.5 . . ?
C10 C19 C13 120.2(4) . . ?
C10 C19 H19 119.9 . . ?
C13 C19 H19 119.9 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C20 111.7(3) . . ?
N1 C23 C27 104.7(3) . . ?
C20 C23 C27 109.5(4) . . ?
N1 C23 C16 110.0(3) . . ?
C20 C23 C16 110.8(3) . . ?
C27 C23 C16 109.9(4) . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C28 H28A 109.5 . . ?
C7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 H29A 109.5 . . ?
C11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C11 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 . . ?
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 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 H33A 109.5 . . ?
C11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.111


