# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Q1_a
_database_code_depnum_ccdc_archive 'CCDC 1886948'
loop_
_audit_author_name
_audit_author_address
Nasrina
;iiserpune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#============================================================================
# start Validation Reply Form
#============================================================================


# ALERT LEVEL B

_vrf_PLAT213_Q1_a                
;
PROBLEM:Atom C5 has ADP max/min Ratio ..... 4.2 prolat
PROBLEM:Atom C02G has ADP max/min Ratio ..... 4.4 prolat
PROBLEM:Atom C02I has ADP max/min Ratio ..... 4.6 prolat
PROBLEM:Atom C15 has ADP max/min Ratio ..... 4.3 prolat
RESPONSE: These alerts are generated because of the disorder in the structure. However, this
does not indicate an incorrect atom-type assignment.
;

_vrf_PLAT220_Q1_a                
;
PROBLEM:Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 9.1 Ratio
PROBLEM:Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 7.0 Ratio
RESPONSE: These alerts are generated because of the disorder in the structure. However, this
does not indicate an incorrect atom-type assignment.
;

_vrf_PLAT242_Q1_a                
;
PROBLEM:Low MainMol Ueq as Compared to Neighbors of C01I Check
RESPONSE: These alerts are generated because of the disorder in the structure. However, this
does not indicate an incorrect atom-type assignment.
;

#============================================================================
# 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         'C35 H46 Cu F6 N2 Sb'
_chemical_formula_sum            'C35 H46 Cu F6 N2 Sb'
_chemical_formula_weight         794.03

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   18.355(3)
_cell_length_b                   18.334(3)
_cell_length_c                   42.496(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14301(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             7272
_exptl_transmission_factor_min   0.6779
_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    1.583
_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            177708
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.1740
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.219
_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             12935
_reflns_number_gt                7894
_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)+(0.0153P)²+34.3590P] 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         12935
_refine_ls_number_parameters     831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Sb2 Sb 0.77445(2) 0.45034(2) 0.45517(2) 0.02782(9) Uani 1 1 d . . . . .
Sb1 Sb 0.28191(2) 0.12350(2) 0.30306(2) 0.03117(10) Uani 1 1 d . . . . .
Cu3 Cu 0.44849(4) 0.35524(4) 0.44152(2) 0.03931(19) Uani 1 1 d . . . . .
Cu4 Cu 0.94369(4) 0.28273(4) 0.29825(2) 0.04200(19) Uani 1 1 d . . . . .
F6 F 0.29167(17) 0.08229(15) 0.34296(6) 0.0421(8) Uani 1 1 d . . . . .
F9 F 0.84288(17) 0.47866(17) 0.42505(7) 0.0507(9) Uani 1 1 d . . . . .
F12 F 0.70522(16) 0.42197(17) 0.48492(7) 0.0468(9) Uani 1 1 d . . . . .
F1 F 0.19122(17) 0.07978(18) 0.29829(7) 0.0543(9) Uani 1 1 d . . . . .
N3 N 0.85382(18) 0.37280(19) 0.33874(8) 0.0139(8) Uani 1 1 d . . . . .
F11 F 0.73199(19) 0.54238(17) 0.45335(7) 0.0603(9) Uani 1 1 d . . . . .
N2 N 0.43430(19) 0.22151(19) 0.40608(8) 0.0174(9) Uani 1 1 d . . . . .
F10 F 0.83483(17) 0.4832(2) 0.48719(7) 0.0604(10) Uani 1 1 d . . . . .
N4 N 0.87861(19) 0.27128(18) 0.36075(8) 0.0143(9) Uani 1 1 d . . . . .
F7 F 0.71309(17) 0.41931(19) 0.42292(7) 0.0582(10) Uani 1 1 d . . . . .
N1 N 0.33312(19) 0.27862(19) 0.40719(8) 0.0176(9) Uani 1 1 d . . . . .
F2 F 0.32442(19) 0.0415(2) 0.28495(7) 0.0678(11) Uani 1 1 d . . . . .
F8 F 0.81598(18) 0.35830(17) 0.45637(8) 0.0605(10) Uani 1 1 d . . . . .
F5 F 0.2374(2) 0.20404(18) 0.32121(8) 0.0702(11) Uani 1 1 d . . . . .
F4 F 0.3729(2) 0.1660(2) 0.30867(7) 0.0767(13) Uani 1 1 d . . . . .
F3 F 0.2743(2) 0.16527(19) 0.26336(7) 0.0763(12) Uani 1 1 d . . . . .
C1 C 0.4025(2) 0.2823(2) 0.41789(10) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.8909(2) 0.3099(2) 0.33410(10) 0.0144(10) Uani 1 1 d . . . . .
C00N C 0.9115(3) 0.2011(3) 0.36637(10) 0.0199(11) Uani 1 1 d . . . . .
C00O C 0.5108(2) 0.2051(2) 0.41173(10) 0.0183(11) Uani 1 1 d . . . . .
C00P C 0.8353(2) 0.3099(2) 0.38142(10) 0.0178(11) Uani 1 1 d . . . . .
H00P H 0.8201 0.2945 0.4012 0.021 Uiso 1 1 calc R U . . .
C00Q C 0.2802(2) 0.3352(2) 0.41278(10) 0.0179(10) Uani 1 1 d . . . . .
C00R C 0.8578(2) 0.4334(2) 0.31701(10) 0.0172(11) Uani 1 1 d . . . . .
C00S C 0.5285(2) 0.1593(2) 0.43668(10) 0.0200(11) Uani 1 1 d . . . . .
C00T C 0.5623(3) 0.2391(3) 0.39267(11) 0.0230(12) Uani 1 1 d . . . . .
C00U C 0.8192(2) 0.3737(3) 0.36757(10) 0.0215(11) Uani 1 1 d . . . . .
H00U H 0.7905 0.4109 0.3758 0.026 Uiso 1 1 calc R U . . .
C00V C 0.2710(2) 0.3885(2) 0.38980(10) 0.0214(11) Uani 1 1 d . . . . .
C00W C 0.8031(2) 0.4405(2) 0.29436(10) 0.0193(11) Uani 1 1 d . . . . .
C00X C 0.8681(2) 0.1389(2) 0.36210(10) 0.0202(11) Uani 1 1 d . . . . .
C00Y C 0.9165(2) 0.4810(3) 0.31993(10) 0.0210(11) Uani 1 1 d . . . . .
C00Z C 0.3227(3) 0.2171(3) 0.38893(11) 0.0242(12) Uani 1 1 d . . . . .
H00Z H 0.2797 0.2032 0.3790 0.029 Uiso 1 1 calc R U . . .
C010 C 0.8106(3) 0.4980(3) 0.27338(11) 0.0259(12) Uani 1 1 d . . . . .
H010 H 0.7755 0.5045 0.2578 0.031 Uiso 1 1 calc R U . . .
C011 C 0.3131(3) 0.3882(3) 0.35906(11) 0.0271(12) Uani 1 1 d . . . . .
H011 H 0.3402 0.3422 0.3580 0.033 Uiso 1 1 calc R U . . .
C012 C 0.4718(2) 0.1231(3) 0.45735(11) 0.0293(12) Uani 1 1 d . . . . .
H012 H 0.4240 0.1310 0.4477 0.035 Uiso 1 1 calc R U . . .
C013 C 0.7387(2) 0.3891(3) 0.29238(11) 0.0250(12) Uani 1 1 d . . . . .
H013 H 0.7377 0.3606 0.3119 0.030 Uiso 1 1 calc R U . . .
C014 C 0.2422(2) 0.3353(2) 0.44144(11) 0.0209(11) Uani 1 1 d . . . . .
C015 C 0.3864(3) 0.1815(3) 0.38828(11) 0.0247(12) Uani 1 1 d . . . . .
H015 H 0.3962 0.1381 0.3778 0.030 Uiso 1 1 calc R U . . .
C016 C 0.6540(3) 0.1822(3) 0.42459(11) 0.0303(13) Uani 1 1 d . . . . .
H016 H 0.7030 0.1746 0.4290 0.036 Uiso 1 1 calc R U . . .
C017 C 0.2226(3) 0.4450(3) 0.39625(11) 0.0287(12) Uani 1 1 d . . . . .
H017 H 0.2152 0.4815 0.3814 0.034 Uiso 1 1 calc R U . . .
C018 C 0.6021(3) 0.1480(3) 0.44257(11) 0.0277(12) Uani 1 1 d . . . . .
H018 H 0.6163 0.1171 0.4588 0.033 Uiso 1 1 calc R U . . .
C019 C 0.9736(2) 0.4733(3) 0.34549(12) 0.0264(12) Uani 1 1 d . . . . .
H019 H 0.9600 0.4310 0.3583 0.032 Uiso 1 1 calc R U . . .
C01A C 0.9207(3) 0.5372(3) 0.29791(11) 0.0265(12) Uani 1 1 d . . . . .
H01A H 0.9596 0.5696 0.2987 0.032 Uiso 1 1 calc R U . . .
C01B C 0.8683(3) 0.5458(3) 0.27494(11) 0.0298(13) Uani 1 1 d . . . . .
H01B H 0.8720 0.5838 0.2605 0.036 Uiso 1 1 calc R U . . .
C01C C 0.1948(3) 0.3936(3) 0.44665(12) 0.0297(13) Uani 1 1 d . . . . .
H01C H 0.1689 0.3963 0.4654 0.036 Uiso 1 1 calc R U . . .
C01D C 0.9849(3) 0.1990(3) 0.37507(11) 0.0291(13) Uani 1 1 d . . . . .
C01E C 0.6349(3) 0.2272(3) 0.40032(12) 0.0311(13) Uani 1 1 d . . . . .
H01E H 0.6712 0.2502 0.3887 0.037 Uiso 1 1 calc R U . . .
C01F C 0.5429(3) 0.2858(3) 0.36438(11) 0.0318(13) Uani 1 1 d . . . . .
H01F H 0.4896 0.2884 0.3631 0.038 Uiso 1 1 calc R U . . .
C01G C 0.6666(2) 0.4299(3) 0.29008(12) 0.0341(14) Uani 1 1 d . . . . .
H01D H 0.6650 0.4567 0.2707 0.051 Uiso 1 1 calc R U . . .
H01G H 0.6623 0.4631 0.3075 0.051 Uiso 1 1 calc R U . . .
H01H H 0.6271 0.3956 0.2906 0.051 Uiso 1 1 calc R U . . .
C01H C 0.1859(3) 0.4471(3) 0.42432(12) 0.0334(13) Uani 1 1 d . . . . .
H01I H 0.1542 0.4855 0.4283 0.040 Uiso 1 1 calc R U . . .
C01I C 0.2517(3) 0.2749(3) 0.46550(11) 0.0314(13) Uani 1 1 d . . . . .
H01J H 0.3030 0.2605 0.4646 0.038 Uiso 1 1 calc R U . . .
C01J C 0.7895(3) 0.1442(3) 0.35137(12) 0.0293(13) Uani 1 1 d . . . . .
H01K H 0.7687 0.1884 0.3608 0.035 Uiso 1 1 calc R U . . .
C01K C 0.4835(3) 0.0412(3) 0.46032(12) 0.0398(14) Uani 1 1 d . . . . .
H01L H 0.5279 0.0320 0.4716 0.060 Uiso 1 1 calc R U . . .
H01M H 0.4865 0.0199 0.4397 0.060 Uiso 1 1 calc R U . . .
H01N H 0.4433 0.0200 0.4715 0.060 Uiso 1 1 calc R U . . .
C01L C 0.9017(3) 0.0720(3) 0.36695(12) 0.0375(14) Uani 1 1 d . . . . .
H01O H 0.8745 0.0294 0.3651 0.045 Uiso 1 1 calc R U . . .
C01M C 1.0280(3) 0.2682(3) 0.38090(13) 0.0380(15) Uani 1 1 d . . . . .
H01P H 1.0116 0.3046 0.3656 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4283(3) 0.4727(3) 0.46416(13) 0.0379(15) Uani 1 1 d . . . . .
C10 C 0.9821(3) 0.2992(4) 0.24927(13) 0.0489(17) Uani 1 1 d . . . . .
C14 C 0.9941(3) 0.1771(3) 0.27191(13) 0.0429(16) Uani 1 1 d . . . . .
C01Q C 0.2633(3) 0.3915(3) 0.33046(11) 0.0358(14) Uani 1 1 d . . . . .
H53 H 0.2345 0.4351 0.3313 0.054 Uiso 1 1 calc R U . . .
H01R H 0.2317 0.3497 0.3304 0.054 Uiso 1 1 calc R U . . .
H01S H 0.2922 0.3917 0.3116 0.054 Uiso 1 1 calc R U . . .
C01R C 1.0150(3) 0.1299(3) 0.37847(13) 0.0429(16) Uani 1 1 d . . . . .
H01T H 1.0641 0.1256 0.3836 0.052 Uiso 1 1 calc R U . . .
C01S C 0.7473(3) 0.3356(3) 0.26530(13) 0.0430(15) Uani 1 1 d . . . . .
H01U H 0.7923 0.3096 0.2676 0.065 Uiso 1 1 calc R U . . .
H01V H 0.7474 0.3618 0.2457 0.065 Uiso 1 1 calc R U . . .
H01W H 0.7074 0.3016 0.2655 0.065 Uiso 1 1 calc R U . . .
C12 C 1.0821(3) 0.2694(4) 0.28376(13) 0.0496(17) Uani 1 1 d . . . . .
H12 H 1.1243 0.2835 0.2942 0.060 Uiso 1 1 calc R U . . .
C01U C 0.7846(3) 0.1525(3) 0.31556(12) 0.0404(14) Uani 1 1 d . . . . .
H49 H 0.8032 0.1093 0.3057 0.061 Uiso 1 1 calc R U . . .
H46 H 0.8130 0.1939 0.3090 0.061 Uiso 1 1 calc R U . . .
H52 H 0.7347 0.1595 0.3095 0.061 Uiso 1 1 calc R U . . .
C01V C 0.7431(3) 0.0799(3) 0.36203(13) 0.0434(16) Uani 1 1 d . . . . .
H48 H 0.7489 0.0730 0.3843 0.065 Uiso 1 1 calc R U . . .
H45 H 0.7584 0.0366 0.3512 0.065 Uiso 1 1 calc R U . . .
H51 H 0.6928 0.0895 0.3574 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4048(3) 0.4364(3) 0.49077(13) 0.0472(16) Uani 1 1 d . . . . .
H8 H 0.3591 0.4471 0.4990 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0570(3) 0.1997(4) 0.28682(13) 0.0487(17) Uani 1 1 d . . . . .
H13 H 1.0827 0.1668 0.2992 0.058 Uiso 1 1 calc R U . . .
C01Y C 1.1099(3) 0.2577(3) 0.37610(13) 0.0529(18) Uani 1 1 d . . . . .
H47 H 1.1291 0.2282 0.3928 0.079 Uiso 1 1 calc R U . . .
H44 H 1.1336 0.3044 0.3762 0.079 Uiso 1 1 calc R U . . .
H50 H 1.1184 0.2340 0.3563 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9578(3) 0.2278(4) 0.25275(13) 0.0498(18) Uani 1 1 d . . . . .
H15 H 0.9144 0.2121 0.2411 0.060 Uiso 1 1 calc R U . . .
C11 C 1.0451(3) 0.3195(4) 0.26510(13) 0.0479(17) Uani 1 1 d . . . . .
H11 H 1.0607 0.3707 0.2649 0.057 Uiso 1 1 calc R U . . .
C021 C 0.3811(3) 0.5291(3) 0.44912(12) 0.0481(17) Uani 1 1 d . . . . .
H02A H 0.3639 0.5625 0.4649 0.072 Uiso 1 1 calc R U . . .
H02B H 0.3402 0.5058 0.4392 0.072 Uiso 1 1 calc R U . . .
H02C H 0.4087 0.5553 0.4336 0.072 Uiso 1 1 calc R U . . .
C022 C 0.9739(3) 0.5392(3) 0.36697(13) 0.0494(17) Uani 1 1 d . . . . .
H02D H 0.9264 0.5454 0.3761 0.074 Uiso 1 1 calc R U . . .
H02E H 0.9864 0.5819 0.3551 0.074 Uiso 1 1 calc R U . . .
H02F H 1.0091 0.5321 0.3834 0.074 Uiso 1 1 calc R U . . .
C023 C 0.9742(3) 0.0676(3) 0.37444(15) 0.0518(18) Uani 1 1 d . . . . .
H023 H 0.9960 0.0221 0.3768 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5400(4) 0.4040(4) 0.4666(2) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.5898 0.3955 0.4590 0.087 Uiso 1 1 calc R U . . .
C025 C 0.3682(3) 0.4499(3) 0.35826(13) 0.0514(17) Uani 1 1 d . . . . .
H02G H 0.4002 0.4459 0.3760 0.077 Uiso 1 1 calc R U . . .
H02H H 0.3431 0.4958 0.3591 0.077 Uiso 1 1 calc R U . . .
H02I H 0.3960 0.4471 0.3392 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4476(4) 0.3843(3) 0.50561(15) 0.062(2) Uani 1 1 d . . . . .
C027 C 1.0135(3) 0.2989(3) 0.41338(14) 0.0513(17) Uani 1 1 d . . . . .
H02J H 1.0293 0.2646 0.4290 0.077 Uiso 1 1 calc R U . . .
H02K H 0.9623 0.3078 0.4158 0.077 Uiso 1 1 calc R U . . .
H02L H 1.0397 0.3439 0.4159 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4974(3) 0.4571(4) 0.45228(16) 0.0579(19) Uani 1 1 d . . . . .
H4 H 0.5179 0.4871 0.4354 0.069 Uiso 1 1 calc R U . . .
C029 C 0.5715(3) 0.3632(3) 0.36769(13) 0.0492(17) Uani 1 1 d . . . . .
H02M H 0.6238 0.3623 0.3684 0.074 Uiso 1 1 calc R U . . .
H02N H 0.5531 0.3843 0.3867 0.074 Uiso 1 1 calc R U . . .
H02O H 0.5559 0.3917 0.3500 0.074 Uiso 1 1 calc R U . . .
C02A C 0.4710(4) 0.1582(3) 0.48988(14) 0.073(2) Uani 1 1 d . . . . .
H02P H 0.4601 0.2092 0.4879 0.109 Uiso 1 1 calc R U . . .
H43 H 0.5178 0.1523 0.4996 0.109 Uiso 1 1 calc R U . . .
H02R H 0.4345 0.1351 0.5026 0.109 Uiso 1 1 calc R U . . .
C6 C 0.5156(4) 0.3679(4) 0.4927(2) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.5434 0.3264 0.5010 0.084 Uiso 1 1 calc R U . . .
C02C C 1.0486(3) 0.4590(4) 0.33267(14) 0.064(2) Uani 1 1 d . . . . .
H02S H 1.0628 0.4986 0.3192 0.095 Uiso 1 1 calc R U . . .
H02T H 1.0483 0.4144 0.3209 0.095 Uiso 1 1 calc R U . . .
H02U H 1.0825 0.4550 0.3498 0.095 Uiso 1 1 calc R U . . .
C02D C 0.5708(4) 0.2513(3) 0.33385(13) 0.0595(19) Uani 1 1 d . . . . .
H02V H 0.5483 0.2046 0.3309 0.089 Uiso 1 1 calc R U . . .
H02W H 0.6227 0.2454 0.3351 0.089 Uiso 1 1 calc R U . . .
H39 H 0.5590 0.2824 0.3164 0.089 Uiso 1 1 calc R U . . .
C16 C 0.9679(4) 0.1002(4) 0.27569(16) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.9564 0.0913 0.2974 0.116 Uiso 1 1 calc R U . . .
H16B H 1.0053 0.0671 0.2690 0.116 Uiso 1 1 calc R U . . .
H16C H 0.9251 0.0930 0.2631 0.116 Uiso 1 1 calc R U . . .
C9 C 0.4207(5) 0.3475(4) 0.53512(15) 0.098(3) Uani 1 1 d . . . . .
H9A H 0.3783 0.3725 0.5428 0.148 Uiso 1 1 calc R U . . .
H9B H 0.4582 0.3488 0.5509 0.148 Uiso 1 1 calc R U . . .
H9C H 0.4085 0.2977 0.5305 0.148 Uiso 1 1 calc R U . . .
C02G C 0.2376(6) 0.2965(4) 0.49800(13) 0.123(4) Uani 1 1 d . . . . .
H38 H 0.2581 0.2609 0.5120 0.185 Uiso 1 1 calc R U . . .
H35 H 0.1860 0.2997 0.5014 0.185 Uiso 1 1 calc R U . . .
H42 H 0.2596 0.3432 0.5019 0.185 Uiso 1 1 calc R U . . .
C02H C 0.9427(4) 0.3522(4) 0.22782(14) 0.091(3) Uani 1 1 d . . . . .
H37 H 0.9296 0.3950 0.2395 0.137 Uiso 1 1 calc R U . . .
H34 H 0.8996 0.3296 0.2196 0.137 Uiso 1 1 calc R U . . .
H41 H 0.9742 0.3657 0.2107 0.137 Uiso 1 1 calc R U . . .
C02I C 0.2094(5) 0.2098(4) 0.45722(19) 0.129(4) Uani 1 1 d . . . . .
H36 H 0.1597 0.2163 0.4637 0.193 Uiso 1 1 calc R U . . .
H33 H 0.2296 0.1681 0.4677 0.193 Uiso 1 1 calc R U . . .
H40 H 0.2111 0.2025 0.4349 0.193 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
Sb2 F8 1.852(3) . ?
Sb2 F10 1.856(3) . ?
Sb2 F11 1.860(3) . ?
Sb2 F7 1.863(3) . ?
Sb2 F12 1.867(3) . ?
Sb2 F9 1.867(3) . ?
Sb1 F5 1.855(3) . ?
Sb1 F3 1.858(3) . ?
Sb1 F4 1.858(3) . ?
Sb1 F1 1.859(3) . ?
Sb1 F2 1.860(3) . ?
Sb1 F6 1.865(3) . ?
Cu3 C1 1.873(5) . ?
Cu3 C4 2.121(6) . ?
Cu3 C5 2.180(6) . ?
Cu3 C3 2.388(5) . ?
Cu3 C6 2.511(6) . ?
Cu4 C2 1.873(4) . ?
Cu4 C15 2.195(5) . ?
Cu4 C10 2.218(6) . ?
Cu4 C14 2.421(6) . ?
Cu4 C11 2.430(5) . ?
N3 C2 1.354(5) . ?
N3 C00U 1.381(5) . ?
N3 C00R 1.446(5) . ?
N2 C1 1.354(5) . ?
N2 C015 1.373(5) . ?
N2 C00O 1.456(5) . ?
N4 C2 1.354(5) . ?
N4 C00P 1.380(5) . ?
N4 C00N 1.441(5) . ?
N1 C1 1.355(5) . ?
N1 C00Z 1.382(5) . ?
N1 C00Q 1.442(5) . ?
C00N C01D 1.397(6) . ?
C00N C00X 1.404(6) . ?
C00O C00S 1.392(6) . ?
C00O C00T 1.392(6) . ?
C00P C00U 1.342(6) . ?
C00P H00P 0.9300 . ?
C00Q C00V 1.392(6) . ?
C00Q C014 1.403(6) . ?
C00R C00Y 1.393(6) . ?
C00R C00W 1.397(6) . ?
C00S C018 1.389(6) . ?
C00S C012 1.515(6) . ?
C00T C01E 1.389(6) . ?
C00T C01F 1.518(6) . ?
C00U H00U 0.9300 . ?
C00V C017 1.391(6) . ?
C00V C011 1.518(6) . ?
C00W C010 1.388(6) . ?
C00W C013 1.514(6) . ?
C00X C01L 1.387(6) . ?
C00X C01J 1.516(6) . ?
C00Y C01A 1.394(6) . ?
C00Y C019 1.515(6) . ?
C00Z C015 1.339(6) . ?
C00Z H00Z 0.9300 . ?
C010 C01B 1.377(6) . ?
C010 H010 0.9300 . ?
C011 C025 1.518(7) . ?
C011 C01Q 1.522(6) . ?
C011 H011 0.9800 . ?
C012 C01K 1.521(7) . ?
C012 C02A 1.525(7) . ?
C012 H012 0.9800 . ?
C013 C01S 1.520(6) . ?
C013 C01G 1.523(6) . ?
C013 H013 0.9800 . ?
C014 C01C 1.397(6) . ?
C014 C01I 1.518(6) . ?
C015 H015 0.9300 . ?
C016 C01E 1.366(6) . ?
C016 C018 1.373(6) . ?
C016 H016 0.9300 . ?
C017 C01H 1.371(6) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C02C 1.503(7) . ?
C019 C022 1.514(7) . ?
C019 H019 0.9800 . ?
C01A C01B 1.379(6) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C C01H 1.373(7) . ?
C01C H01C 0.9300 . ?
C01D C01R 1.390(7) . ?
C01D C01M 1.516(7) . ?
C01E H01E 0.9300 . ?
C01F C029 1.519(7) . ?
C01F C02D 1.532(7) . ?
C01F H01F 0.9800 . ?
C01G H01D 0.9600 . ?
C01G H01G 0.9600 . ?
C01G H01H 0.9600 . ?
C01H H01I 0.9300 . ?
C01I C02G 1.460(7) . ?
C01I C02I 1.466(8) . ?
C01I H01J 0.9800 . ?
C01J C01V 1.523(6) . ?
C01J C01U 1.532(6) . ?
C01J H01K 0.9800 . ?
C01K H01L 0.9600 . ?
C01K H01M 0.9600 . ?
C01K H01N 0.9600 . ?
C01L C023 1.372(7) . ?
C01L H01O 0.9300 . ?
C01M C027 1.514(7) . ?
C01M C01Y 1.529(7) . ?
C01M H01P 0.9800 . ?
C3 C8 1.381(7) . ?
C3 C4 1.396(8) . ?
C3 C021 1.492(7) . ?
C10 C11 1.389(8) . ?
C10 C15 1.391(8) . ?
C10 C02H 1.516(8) . ?
C14 C13 1.380(8) . ?
C14 C15 1.404(8) . ?
C14 C16 1.498(8) . ?
C01Q H53 0.9600 . ?
C01Q H01R 0.9600 . ?
C01Q H01S 0.9600 . ?
C01R C023 1.377(7) . ?
C01R H01T 0.9300 . ?
C01S H01U 0.9600 . ?
C01S H01V 0.9600 . ?
C01S H01W 0.9600 . ?
C12 C13 1.365(8) . ?
C12 C11 1.391(8) . ?
C12 H12 0.9300 . ?
C01U H49 0.9600 . ?
C01U H46 0.9600 . ?
C01U H52 0.9600 . ?
C01V H48 0.9600 . ?
C01V H45 0.9600 . ?
C01V H51 0.9600 . ?
C8 C7 1.387(8) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C01Y H47 0.9600 . ?
C01Y H44 0.9600 . ?
C01Y H50 0.9600 . ?
C15 H15 0.9800 . ?
C11 H11 0.9800 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H023 0.9300 . ?
C5 C6 1.371(10) . ?
C5 C4 1.388(9) . ?
C5 H5 0.9800 . ?
C025 H02G 0.9600 . ?
C025 H02H 0.9600 . ?
C025 H02I 0.9600 . ?
C7 C6 1.395(9) . ?
C7 C9 1.508(9) . ?
C027 H02J 0.9600 . ?
C027 H02K 0.9600 . ?
C027 H02L 0.9600 . ?
C4 H4 0.9800 . ?
C029 H02M 0.9600 . ?
C029 H02N 0.9600 . ?
C029 H02O 0.9600 . ?
C02A H02P 0.9600 . ?
C02A H43 0.9600 . ?
C02A H02R 0.9600 . ?
C6 H6 0.9800 . ?
C02C H02S 0.9600 . ?
C02C H02T 0.9600 . ?
C02C H02U 0.9600 . ?
C02D H02V 0.9600 . ?
C02D H02W 0.9600 . ?
C02D H39 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C02G H38 0.9600 . ?
C02G H35 0.9600 . ?
C02G H42 0.9600 . ?
C02H H37 0.9600 . ?
C02H H34 0.9600 . ?
C02H H41 0.9600 . ?
C02I H36 0.9600 . ?
C02I H33 0.9600 . ?
C02I H40 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
F8 Sb2 F10 91.72(16) . . ?
F8 Sb2 F11 179.08(16) . . ?
F10 Sb2 F11 89.19(16) . . ?
F8 Sb2 F7 89.48(16) . . ?
F10 Sb2 F7 178.80(16) . . ?
F11 Sb2 F7 89.62(15) . . ?
F8 Sb2 F12 90.44(14) . . ?
F10 Sb2 F12 90.02(14) . . ?
F11 Sb2 F12 89.75(14) . . ?
F7 Sb2 F12 90.10(13) . . ?
F8 Sb2 F9 89.73(14) . . ?
F10 Sb2 F9 90.60(14) . . ?
F11 Sb2 F9 90.07(14) . . ?
F7 Sb2 F9 89.27(13) . . ?
F12 Sb2 F9 179.35(14) . . ?
F5 Sb1 F3 90.92(16) . . ?
F5 Sb1 F4 90.50(18) . . ?
F3 Sb1 F4 90.65(16) . . ?
F5 Sb1 F1 89.66(16) . . ?
F3 Sb1 F1 90.63(16) . . ?
F4 Sb1 F1 178.70(15) . . ?
F5 Sb1 F2 178.60(17) . . ?
F3 Sb1 F2 89.37(16) . . ?
F4 Sb1 F2 90.86(17) . . ?
F1 Sb1 F2 88.97(15) . . ?
F5 Sb1 F6 89.25(14) . . ?
F3 Sb1 F6 178.76(16) . . ?
F4 Sb1 F6 88.12(14) . . ?
F1 Sb1 F6 90.60(13) . . ?
F2 Sb1 F6 90.48(14) . . ?
C1 Cu3 C4 159.2(2) . . ?
C1 Cu3 C5 154.3(2) . . ?
C4 Cu3 C5 37.6(2) . . ?
C1 Cu3 C3 142.18(19) . . ?
C4 Cu3 C3 35.4(2) . . ?
C5 Cu3 C3 63.5(2) . . ?
C1 Cu3 C6 138.7(2) . . ?
C4 Cu3 C6 61.6(3) . . ?
C5 Cu3 C6 33.0(2) . . ?
C3 Cu3 C6 69.1(2) . . ?
C2 Cu4 C15 154.1(2) . . ?
C2 Cu4 C10 153.1(2) . . ?
C15 Cu4 C10 36.7(2) . . ?
C2 Cu4 C14 141.84(19) . . ?
C15 Cu4 C14 35.0(2) . . ?
C10 Cu4 C14 63.5(2) . . ?
C2 Cu4 C11 142.6(2) . . ?
C15 Cu4 C11 61.7(2) . . ?
C10 Cu4 C11 34.4(2) . . ?
C14 Cu4 C11 70.2(2) . . ?
C2 N3 C00U 111.7(4) . . ?
C2 N3 C00R 122.4(3) . . ?
C00U N3 C00R 125.5(4) . . ?
C1 N2 C015 111.6(4) . . ?
C1 N2 C00O 121.6(4) . . ?
C015 N2 C00O 126.8(4) . . ?
C2 N4 C00P 111.1(4) . . ?
C2 N4 C00N 122.3(4) . . ?
C00P N4 C00N 126.4(4) . . ?
C1 N1 C00Z 111.1(4) . . ?
C1 N1 C00Q 122.9(4) . . ?
C00Z N1 C00Q 125.9(4) . . ?
N2 C1 N1 103.9(4) . . ?
N2 C1 Cu3 126.3(3) . . ?
N1 C1 Cu3 129.7(3) . . ?
N4 C2 N3 103.9(4) . . ?
N4 C2 Cu4 128.9(3) . . ?
N3 C2 Cu4 127.2(3) . . ?
C01D C00N C00X 124.0(4) . . ?
C01D C00N N4 118.2(4) . . ?
C00X C00N N4 117.8(4) . . ?
C00S C00O C00T 123.7(4) . . ?
C00S C00O N2 118.4(4) . . ?
C00T C00O N2 117.8(4) . . ?
C00U C00P N4 107.1(4) . . ?
C00U C00P H00P 126.4 . . ?
N4 C00P H00P 126.4 . . ?
C00V C00Q C014 123.2(4) . . ?
C00V C00Q N1 118.1(4) . . ?
C014 C00Q N1 118.6(4) . . ?
C00Y C00R C00W 124.0(4) . . ?
C00Y C00R N3 117.6(4) . . ?
C00W C00R N3 118.4(4) . . ?
C018 C00S C00O 117.0(4) . . ?
C018 C00S C012 119.9(4) . . ?
C00O C00S C012 123.1(4) . . ?
C01E C00T C00O 116.4(4) . . ?
C01E C00T C01F 120.0(4) . . ?
C00O C00T C01F 123.6(4) . . ?
C00P C00U N3 106.1(4) . . ?
C00P C00U H00U 126.9 . . ?
N3 C00U H00U 126.9 . . ?
C017 C00V C00Q 117.5(4) . . ?
C017 C00V C011 119.8(4) . . ?
C00Q C00V C011 122.7(4) . . ?
C010 C00W C00R 116.2(4) . . ?
C010 C00W C013 121.0(4) . . ?
C00R C00W C013 122.8(4) . . ?
C01L C00X C00N 116.5(4) . . ?
C01L C00X C01J 121.7(4) . . ?
C00N C00X C01J 121.7(4) . . ?
C00R C00Y C01A 116.4(4) . . ?
C00R C00Y C019 122.7(4) . . ?
C01A C00Y C019 120.8(4) . . ?
C015 C00Z N1 106.7(4) . . ?
C015 C00Z H00Z 126.6 . . ?
N1 C00Z H00Z 126.6 . . ?
C01B C010 C00W 121.9(5) . . ?
C01B C010 H010 119.0 . . ?
C00W C010 H010 119.0 . . ?
C025 C011 C00V 110.8(4) . . ?
C025 C011 C01Q 110.7(4) . . ?
C00V C011 C01Q 112.4(4) . . ?
C025 C011 H011 107.6 . . ?
C00V C011 H011 107.6 . . ?
C01Q C011 H011 107.6 . . ?
C00S C012 C01K 112.6(4) . . ?
C00S C012 C02A 110.4(4) . . ?
C01K C012 C02A 110.0(4) . . ?
C00S C012 H012 107.9 . . ?
C01K C012 H012 107.9 . . ?
C02A C012 H012 107.9 . . ?
C00W C013 C01S 111.3(4) . . ?
C00W C013 C01G 112.1(4) . . ?
C01S C013 C01G 111.0(4) . . ?
C00W C013 H013 107.4 . . ?
C01S C013 H013 107.4 . . ?
C01G C013 H013 107.4 . . ?
C01C C014 C00Q 116.6(4) . . ?
C01C C014 C01I 121.5(4) . . ?
C00Q C014 C01I 121.8(4) . . ?
C00Z C015 N2 106.7(4) . . ?
C00Z C015 H015 126.6 . . ?
N2 C015 H015 126.6 . . ?
C01E C016 C018 121.2(5) . . ?
C01E C016 H016 119.4 . . ?
C018 C016 H016 119.4 . . ?
C01H C017 C00V 120.4(5) . . ?
C01H C017 H017 119.8 . . ?
C00V C017 H017 119.8 . . ?
C016 C018 C00S 120.4(5) . . ?
C016 C018 H018 119.8 . . ?
C00S C018 H018 119.8 . . ?
C02C C019 C022 110.7(4) . . ?
C02C C019 C00Y 112.9(4) . . ?
C022 C019 C00Y 111.1(4) . . ?
C02C C019 H019 107.3 . . ?
C022 C019 H019 107.3 . . ?
C00Y C019 H019 107.3 . . ?
C01B C01A C00Y 121.5(4) . . ?
C01B C01A H01A 119.3 . . ?
C00Y C01A H01A 119.3 . . ?
C010 C01B C01A 119.9(5) . . ?
C010 C01B H01B 120.1 . . ?
C01A C01B H01B 120.1 . . ?
C01H C01C C014 120.7(5) . . ?
C01H C01C H01C 119.7 . . ?
C014 C01C H01C 119.7 . . ?
C01R C01D C00N 115.9(5) . . ?
C01R C01D C01M 122.5(5) . . ?
C00N C01D C01M 121.6(4) . . ?
C016 C01E C00T 121.2(5) . . ?
C016 C01E H01E 119.4 . . ?
C00T C01E H01E 119.4 . . ?
C00T C01F C029 111.8(4) . . ?
C00T C01F C02D 111.0(4) . . ?
C029 C01F C02D 110.3(4) . . ?
C00T C01F H01F 107.8 . . ?
C029 C01F H01F 107.8 . . ?
C02D C01F H01F 107.8 . . ?
C013 C01G H01D 109.5 . . ?
C013 C01G H01G 109.5 . . ?
H01D C01G H01G 109.5 . . ?
C013 C01G H01H 109.5 . . ?
H01D C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
C017 C01H C01C 121.5(5) . . ?
C017 C01H H01I 119.2 . . ?
C01C C01H H01I 119.2 . . ?
C02G C01I C02I 110.8(6) . . ?
C02G C01I C014 114.8(5) . . ?
C02I C01I C014 111.8(4) . . ?
C02G C01I H01J 106.3 . . ?
C02I C01I H01J 106.3 . . ?
C014 C01I H01J 106.3 . . ?
C00X C01J C01V 113.1(4) . . ?
C00X C01J C01U 111.1(4) . . ?
C01V C01J C01U 109.9(4) . . ?
C00X C01J H01K 107.5 . . ?
C01V C01J H01K 107.5 . . ?
C01U C01J H01K 107.5 . . ?
C012 C01K H01L 109.5 . . ?
C012 C01K H01M 109.5 . . ?
H01L C01K H01M 109.5 . . ?
C012 C01K H01N 109.5 . . ?
H01L C01K H01N 109.5 . . ?
H01M C01K H01N 109.5 . . ?
C023 C01L C00X 121.2(5) . . ?
C023 C01L H01O 119.4 . . ?
C00X C01L H01O 119.4 . . ?
C027 C01M C01D 111.6(4) . . ?
C027 C01M C01Y 110.0(4) . . ?
C01D C01M C01Y 112.7(5) . . ?
C027 C01M H01P 107.4 . . ?
C01D C01M H01P 107.4 . . ?
C01Y C01M H01P 107.4 . . ?
C8 C3 C4 118.7(6) . . ?
C8 C3 C021 120.3(5) . . ?
C4 C3 C021 121.0(6) . . ?
C8 C3 Cu3 86.7(3) . . ?
C4 C3 Cu3 61.8(3) . . ?
C021 C3 Cu3 122.9(3) . . ?
C11 C10 C15 117.9(6) . . ?
C11 C10 C02H 121.0(7) . . ?
C15 C10 C02H 121.0(7) . . ?
C11 C10 Cu4 81.2(3) . . ?
C15 C10 Cu4 70.7(3) . . ?
C02H C10 Cu4 120.0(4) . . ?
C13 C14 C15 117.7(6) . . ?
C13 C14 C16 120.1(6) . . ?
C15 C14 C16 122.2(6) . . ?
C13 C14 Cu4 82.3(4) . . ?
C15 C14 Cu4 63.7(3) . . ?
C16 C14 Cu4 125.5(4) . . ?
C011 C01Q H53 109.5 . . ?
C011 C01Q H01R 109.5 . . ?
H53 C01Q H01R 109.5 . . ?
C011 C01Q H01S 109.5 . . ?
H53 C01Q H01S 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
C023 C01R C01D 121.8(5) . . ?
C023 C01R H01T 119.1 . . ?
C01D C01R H01T 119.1 . . ?
C013 C01S H01U 109.5 . . ?
C013 C01S H01V 109.5 . . ?
H01U C01S H01V 109.5 . . ?
C013 C01S H01W 109.5 . . ?
H01U C01S H01W 109.5 . . ?
H01V C01S H01W 109.5 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C01J C01U H49 109.5 . . ?
C01J C01U H46 109.5 . . ?
H49 C01U H46 109.5 . . ?
C01J C01U H52 109.5 . . ?
H49 C01U H52 109.5 . . ?
H46 C01U H52 109.5 . . ?
C01J C01V H48 109.5 . . ?
C01J C01V H45 109.5 . . ?
H48 C01V H45 109.5 . . ?
C01J C01V H51 109.5 . . ?
H48 C01V H51 109.5 . . ?
H45 C01V H51 109.5 . . ?
C3 C8 C7 121.9(6) . . ?
C3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C12 C13 C14 121.4(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C01M C01Y H47 109.5 . . ?
C01M C01Y H44 109.5 . . ?
H47 C01Y H44 109.5 . . ?
C01M C01Y H50 109.5 . . ?
H47 C01Y H50 109.5 . . ?
H44 C01Y H50 109.5 . . ?
C10 C15 C14 122.2(6) . . ?
C10 C15 Cu4 72.5(3) . . ?
C14 C15 Cu4 81.3(3) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
Cu4 C15 H15 118.9 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 Cu4 64.4(3) . . ?
C12 C11 Cu4 82.0(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
Cu4 C11 H11 119.7 . . ?
C3 C021 H02A 109.5 . . ?
C3 C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C3 C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C019 C022 H02D 109.5 . . ?
C019 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C019 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01L C023 C01R 120.5(5) . . ?
C01L C023 H023 119.7 . . ?
C01R C023 H023 119.7 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 Cu3 86.9(4) . . ?
C4 C5 Cu3 68.9(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
Cu3 C5 H5 119.6 . . ?
C011 C025 H02G 109.5 . . ?
C011 C025 H02H 109.5 . . ?
H02G C025 H02H 109.5 . . ?
C011 C025 H02I 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 C9 120.1(7) . . ?
C6 C7 C9 121.5(7) . . ?
C01M C027 H02J 109.5 . . ?
C01M C027 H02K 109.5 . . ?
H02J C027 H02K 109.5 . . ?
C01M C027 H02L 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 Cu3 73.5(4) . . ?
C3 C4 Cu3 82.8(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
Cu3 C4 H4 119.9 . . ?
C01F C029 H02M 109.5 . . ?
C01F C029 H02N 109.5 . . ?
H02M C029 H02N 109.5 . . ?
C01F C029 H02O 109.5 . . ?
H02M C029 H02O 109.5 . . ?
H02N C029 H02O 109.5 . . ?
C012 C02A H02P 109.5 . . ?
C012 C02A H43 109.5 . . ?
H02P C02A H43 109.5 . . ?
C012 C02A H02R 109.5 . . ?
H02P C02A H02R 109.5 . . ?
H43 C02A H02R 109.5 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 Cu3 60.1(4) . . ?
C7 C6 Cu3 85.5(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
Cu3 C6 H6 119.6 . . ?
C019 C02C H02S 109.5 . . ?
C019 C02C H02T 109.5 . . ?
H02S C02C H02T 109.5 . . ?
C019 C02C H02U 109.5 . . ?
H02S C02C H02U 109.5 . . ?
H02T C02C H02U 109.5 . . ?
C01F C02D H02V 109.5 . . ?
C01F C02D H02W 109.5 . . ?
H02V C02D H02W 109.5 . . ?
C01F C02D H39 109.5 . . ?
H02V C02D H39 109.5 . . ?
H02W C02D H39 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01I C02G H38 109.5 . . ?
C01I C02G H35 109.5 . . ?
H38 C02G H35 109.5 . . ?
C01I C02G H42 109.5 . . ?
H38 C02G H42 109.5 . . ?
H35 C02G H42 109.5 . . ?
C10 C02H H37 109.5 . . ?
C10 C02H H34 109.5 . . ?
H37 C02H H34 109.5 . . ?
C10 C02H H41 109.5 . . ?
H37 C02H H41 109.5 . . ?
H34 C02H H41 109.5 . . ?
C01I C02I H36 109.5 . . ?
C01I C02I H33 109.5 . . ?
H36 C02I H33 109.5 . . ?
C01I C02I H40 109.5 . . ?
H36 C02I H40 109.5 . . ?
H33 C02I H40 109.5 . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1896665'
loop_
_audit_author_name
_audit_author_address
'shabana khan'
;IISER Pune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 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            'C34 H44 Cu F6 N2 Sb'
_chemical_formula_weight         780.00

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'
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'
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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   24.087(2)
_cell_length_b                   9.1915(9)
_cell_length_c                   19.165(3)
_cell_angle_alpha                90
_cell_angle_beta                 124.966(2)
_cell_angle_gamma                90
_cell_volume                     3477.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   0.5817
_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    1.446
_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            43896
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6285
_reflns_number_gt                4635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0345P)²+4.1641P] 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_abs_structure_details 
;
 Flack x determined using 1824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6285
_refine_ls_number_parameters     406
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.004
_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 0.32451(3) 0.59168(6) 0.46651(3) 0.04101(19) Uani 1 1 d . . . . .
Cu1 Cu 0.58111(6) 0.28361(12) 0.43174(6) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.5491(3) 0.3796(6) 0.5510(4) 0.0212(15) Uani 1 1 d . . . . .
N1 N 0.5418(3) 0.5514(7) 0.4716(4) 0.0238(16) Uani 1 1 d . . . . .
F6 F 0.3512(3) 0.4800(6) 0.4098(4) 0.0629(17) Uani 1 1 d . . . . .
F1 F 0.3911(4) 0.7273(7) 0.4948(6) 0.100(3) Uani 1 1 d . . . . .
F2 F 0.2630(3) 0.6890(7) 0.3659(4) 0.078(2) Uani 1 1 d . . . . .
F4 F 0.2587(3) 0.4561(7) 0.4396(5) 0.076(2) Uani 1 1 d . . . . .
F3 F 0.2959(4) 0.6998(8) 0.5218(4) 0.087(2) Uani 1 1 d . . . . .
F5 F 0.3871(3) 0.4936(7) 0.5671(4) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.4850(4) 0.6418(8) 0.3268(5) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.5566(4) 0.4080(9) 0.4879(5) 0.0238(18) Uani 1 1 d . . . . .
C3 C 0.5297(4) 0.5005(9) 0.5734(5) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.5209 0.5062 0.6147 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6074(4) 0.6720(9) 0.4281(5) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.5162(5) 0.1399(9) 0.5694(5) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.6716(5) 0.6643(10) 0.5190(6) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.6638 0.5927 0.5504 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5256(5) 0.6100(10) 0.5238(5) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.5142 0.7063 0.5247 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4901(5) 0.7002(9) 0.2637(6) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.4513 0.7099 0.2086 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6098(5) 0.7313(9) 0.3631(6) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.6509 0.7629 0.3748 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5521(5) 0.7439(9) 0.2821(6) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.5547 0.7820 0.2391 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5373(6) 0.0088(10) 0.6142(6) 0.040(3) Uani 1 1 d . . . . .
H11 H 0.5052 -0.0634 0.5990 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5674(5) 0.2412(9) 0.5953(5) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.5806(5) 0.3447(10) 0.2911(6) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.5895 0.4330 0.2758 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6028(6) -0.0177(11) 0.6792(7) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.6147 -0.1067 0.7074 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5153(5) 0.2912(10) 0.2432(6) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.4820 0.3412 0.1947 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7332(6) 0.6171(13) 0.5231(8) 0.066(4) Uani 1 1 d . . . . .
H16A H 0.7250 0.5235 0.4967 0.100 Uiso 1 1 calc R U . . .
H16B H 0.7713 0.6111 0.5815 0.100 Uiso 1 1 calc R U . . .
H16C H 0.7425 0.6867 0.4938 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6175(7) 0.1412(13) 0.3836(7) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.6521 0.0880 0.4293 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4436(5) 0.1663(10) 0.4961(5) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.4387 0.2703 0.4826 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5444(4) 0.6263(8) 0.4069(5) 0.0230(19) Uani 1 1 d . . . . .
C20 C 0.6318(6) 0.2730(11) 0.3595(7) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.6757 0.3099 0.3900 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4985(5) 0.1647(10) 0.2661(6) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.6339(5) 0.2196(11) 0.6620(5) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.6877(5) 0.3356(13) 0.6899(6) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.6648 0.4225 0.6555 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4167(4) 0.6020(9) 0.3083(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.4250 0.5732 0.3627 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6509(5) 0.0857(12) 0.7033(6) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.6956 0.0667 0.7477 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5511(6) 0.0915(10) 0.3383(6) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.5413 0.0074 0.3563 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3928(5) 0.1277(11) 0.5165(7) 0.055(3) Uani 1 1 d . . . . .
H27A H 0.3928 0.0244 0.5239 0.083 Uiso 1 1 calc R U . . .
H27B H 0.3483 0.1585 0.4706 0.083 Uiso 1 1 calc R U . . .
H27C H 0.4052 0.1760 0.5680 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6836(6) 0.8105(14) 0.5619(7) 0.081(4) Uani 1 1 d . . . . .
H28A H 0.7195 0.8018 0.6213 0.121 Uiso 1 1 calc R U . . .
H28B H 0.6430 0.8417 0.5556 0.121 Uiso 1 1 calc R U . . .
H28C H 0.6961 0.8806 0.5360 0.121 Uiso 1 1 calc R U . . .
C29 C 0.7220(7) 0.3783(14) 0.7838(7) 0.081(4) Uani 1 1 d . . . . .
H29A H 0.7476 0.2973 0.8197 0.122 Uiso 1 1 calc R U . . .
H29B H 0.6880 0.4051 0.7928 0.122 Uiso 1 1 calc R U . . .
H29C H 0.7518 0.4593 0.7975 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4287(5) 0.1053(11) 0.2154(7) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.4004 0.1646 0.1659 0.082 Uiso 1 1 calc R U . . .
H30B H 0.4110 0.1052 0.2494 0.082 Uiso 1 1 calc R U . . .
H30C H 0.4294 0.0076 0.1982 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3710(6) 0.7283(14) 0.2778(10) 0.092(5) Uani 1 1 d . . . . .
H31A H 0.3583 0.7553 0.2221 0.139 Uiso 1 1 calc R U . . .
H31B H 0.3936 0.8084 0.3162 0.139 Uiso 1 1 calc R U . . .
H31C H 0.3311 0.7034 0.2751 0.139 Uiso 1 1 calc R U . . .
C32 C 0.4270(7) 0.0831(16) 0.4170(7) 0.088(5) Uani 1 1 d . . . . .
H32A H 0.4608 0.1039 0.4067 0.131 Uiso 1 1 calc R U . . .
H32B H 0.3834 0.1126 0.3686 0.131 Uiso 1 1 calc R U . . .
H32C H 0.4266 -0.0195 0.4261 0.131 Uiso 1 1 calc R U . . .
C33 C 0.7404(7) 0.2917(16) 0.6741(10) 0.100(5) Uani 1 1 d . . . . .
H33A H 0.7704 0.2207 0.7156 0.150 Uiso 1 1 calc R U . . .
H33B H 0.7659 0.3758 0.6786 0.150 Uiso 1 1 calc R U . . .
H33C H 0.7181 0.2509 0.6181 0.150 Uiso 1 1 calc R U . . .
C34 C 0.3865(9) 0.4785(18) 0.2525(11) 0.125(6) Uani 1 1 d . U . . .
H34A H 0.3446 0.4545 0.2451 0.188 Uiso 1 1 calc R U . . .
H34B H 0.4168 0.3970 0.2770 0.188 Uiso 1 1 calc R U . . .
H34C H 0.3779 0.5016 0.1983 0.188 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 F4 1.843(6) . ?
Sb1 F1 1.851(6) . ?
Sb1 F2 1.854(6) . ?
Sb1 F3 1.851(6) . ?
Sb1 F6 1.857(5) . ?
Sb1 F5 1.863(6) . ?
Cu1 C2 1.882(8) . ?
Cu1 C17 2.065(9) . ?
Cu1 C20 2.316(9) . ?
Cu1 C26 2.317(9) . ?
N2 C2 1.346(10) . ?
N2 C3 1.367(10) . ?
N2 C12 1.451(10) . ?
N1 C2 1.355(10) . ?
N1 C7 1.375(10) . ?
N1 C19 1.450(10) . ?
C1 C19 1.380(11) . ?
C1 C8 1.391(11) . ?
C1 C24 1.515(11) . ?
C3 C7 1.349(12) . ?
C3 H3 0.9300 . ?
C4 C9 1.390(12) . ?
C4 C19 1.391(11) . ?
C4 C6 1.531(12) . ?
C5 C12 1.389(12) . ?
C5 C11 1.396(12) . ?
C5 C18 1.509(12) . ?
C6 C16 1.502(14) . ?
C6 C28 1.515(14) . ?
C6 H6 0.9800 . ?
C7 H7 0.9300 . ?
C8 C10 1.384(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C14 1.359(14) . ?
C11 H11 0.9300 . ?
C12 C22 1.376(12) . ?
C13 C20 1.349(13) . ?
C13 C15 1.379(13) . ?
C13 H13 0.9300 . ?
C14 C25 1.359(14) . ?
C14 H14 0.9300 . ?
C15 C21 1.382(12) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C20 1.409(15) . ?
C17 C26 1.389(16) . ?
C17 H17 0.9300 . ?
C18 C27 1.525(12) . ?
C18 C32 1.533(14) . ?
C18 H18 0.9800 . ?
C20 H20 0.9300 . ?
C21 C26 1.402(13) . ?
C21 C30 1.482(13) . ?
C22 C25 1.392(13) . ?
C22 C23 1.520(14) . ?
C23 C33 1.518(14) . ?
C23 C29 1.540(14) . ?
C23 H23 0.9800 . ?
C24 C34 1.439(17) . ?
C24 C31 1.471(14) . ?
C24 H24 0.9800 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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 . ?

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
F4 Sb1 F1 179.3(4) . . ?
F4 Sb1 F2 89.4(3) . . ?
F1 Sb1 F2 91.2(4) . . ?
F4 Sb1 F3 88.9(3) . . ?
F1 Sb1 F3 90.9(3) . . ?
F2 Sb1 F3 90.0(3) . . ?
F4 Sb1 F6 89.6(3) . . ?
F1 Sb1 F6 90.7(3) . . ?
F2 Sb1 F6 89.7(3) . . ?
F3 Sb1 F6 178.4(4) . . ?
F4 Sb1 F5 91.1(3) . . ?
F1 Sb1 F5 88.3(4) . . ?
F2 Sb1 F5 179.1(3) . . ?
F3 Sb1 F5 90.8(3) . . ?
F6 Sb1 F5 89.5(3) . . ?
C2 Cu1 C17 173.5(4) . . ?
C2 Cu1 C20 144.5(4) . . ?
C17 Cu1 C20 37.0(4) . . ?
C2 Cu1 C26 147.6(4) . . ?
C17 Cu1 C26 36.4(4) . . ?
C20 Cu1 C26 62.8(4) . . ?
C2 N2 C3 111.8(6) . . ?
C2 N2 C12 122.9(6) . . ?
C3 N2 C12 124.9(6) . . ?
C2 N1 C7 111.1(7) . . ?
C2 N1 C19 121.7(6) . . ?
C7 N1 C19 127.2(7) . . ?
C19 C1 C8 117.1(8) . . ?
C19 C1 C24 122.0(7) . . ?
C8 C1 C24 120.8(8) . . ?
N2 C2 N1 104.1(7) . . ?
N2 C2 Cu1 130.0(6) . . ?
N1 C2 Cu1 125.9(6) . . ?
C7 C3 N2 106.5(7) . . ?
C7 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C19 117.0(8) . . ?
C9 C4 C6 120.2(8) . . ?
C19 C4 C6 122.7(7) . . ?
C12 C5 C11 115.1(9) . . ?
C12 C5 C18 122.9(8) . . ?
C11 C5 C18 122.0(9) . . ?
C16 C6 C28 110.6(9) . . ?
C16 C6 C4 113.4(8) . . ?
C28 C6 C4 109.3(8) . . ?
C16 C6 H6 107.8 . . ?
C28 C6 H6 107.8 . . ?
C4 C6 H6 107.8 . . ?
C3 C7 N1 106.5(7) . . ?
C3 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
C10 C8 C1 120.7(9) . . ?
C10 C8 H8 119.7 . . ?
C1 C8 H8 119.7 . . ?
C10 C9 C4 120.8(8) . . ?
C10 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C9 C10 C8 120.6(8) . . ?
C9 C10 H10 119.7 . . ?
C8 C10 H10 119.7 . . ?
C14 C11 C5 122.7(10) . . ?
C14 C11 H11 118.6 . . ?
C5 C11 H11 118.6 . . ?
C22 C12 C5 123.8(8) . . ?
C22 C12 N2 118.2(8) . . ?
C5 C12 N2 118.0(8) . . ?
C20 C13 C15 122.2(10) . . ?
C20 C13 H13 118.9 . . ?
C15 C13 H13 118.9 . . ?
C25 C14 C11 120.1(9) . . ?
C25 C14 H14 120.0 . . ?
C11 C14 H14 120.0 . . ?
C13 C15 C21 121.2(9) . . ?
C13 C15 H15 119.4 . . ?
C21 C15 H15 119.4 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C26 119.3(11) . . ?
C20 C17 Cu1 81.2(6) . . ?
C26 C17 Cu1 81.7(6) . . ?
C20 C17 H17 120.4 . . ?
C26 C17 H17 120.4 . . ?
Cu1 C17 H17 107.0 . . ?
C5 C18 C27 113.4(7) . . ?
C5 C18 C32 110.2(9) . . ?
C27 C18 C32 110.2(9) . . ?
C5 C18 H18 107.6 . . ?
C27 C18 H18 107.6 . . ?
C32 C18 H18 107.6 . . ?
C1 C19 C4 123.7(7) . . ?
C1 C19 N1 118.3(7) . . ?
C4 C19 N1 117.9(7) . . ?
C13 C20 C17 118.6(11) . . ?
C13 C20 Cu1 93.3(6) . . ?
C17 C20 Cu1 61.8(5) . . ?
C13 C20 H20 120.7 . . ?
C17 C20 H20 120.7 . . ?
Cu1 C20 H20 114.0 . . ?
C15 C21 C26 116.9(9) . . ?
C15 C21 C30 122.1(9) . . ?
C26 C21 C30 121.0(9) . . ?
C12 C22 C25 117.5(9) . . ?
C12 C22 C23 122.0(8) . . ?
C25 C22 C23 120.5(9) . . ?
C33 C23 C22 112.7(10) . . ?
C33 C23 C29 110.6(10) . . ?
C22 C23 C29 111.6(8) . . ?
C33 C23 H23 107.2 . . ?
C22 C23 H23 107.2 . . ?
C29 C23 H23 107.2 . . ?
C34 C24 C31 112.4(11) . . ?
C34 C24 C1 112.6(10) . . ?
C31 C24 C1 111.7(8) . . ?
C34 C24 H24 106.5 . . ?
C31 C24 H24 106.5 . . ?
C1 C24 H24 106.5 . . ?
C14 C25 C22 120.7(9) . . ?
C14 C25 H25 119.7 . . ?
C22 C25 H25 119.7 . . ?
C21 C26 C17 121.7(10) . . ?
C21 C26 Cu1 95.8(5) . . ?
C17 C26 Cu1 61.9(5) . . ?
C21 C26 H26 119.1 . . ?
C17 C26 H26 119.1 . . ?
Cu1 C26 H26 112.3 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C6 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 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 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 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_4_a
_database_code_depnum_ccdc_archive 'CCDC 1896663'
loop_
_audit_author_name
_audit_author_address
'shabana khan'
;IISER Pune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#============================================================================
# start Validation Reply Form
#============================================================================


# ALERT LEVEL B

_vrf_PLAT230_4_a                 
;
PROBLEM:Hirshfeld Test Diff for    Si3    --  C26     ..       11.8 s.u.  
RESPONSE: Both the atoms are assigned correctly and belongs 
to terminal -SiMe3 group.
This error is commonly observed in such type of terminal group.
;

_vrf_PLAT987_4_a                 
;
PROBLEM:The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The value of Flack x parameter is relatively very 
low which confirms that absolute structure is assigned correctly.
;

#============================================================================
# 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         'C28 H49 Cu N3 Si3, SbF6 '
_chemical_formula_sum            'C28 H49 Cu F6 N3 Sb Si3'
_chemical_formula_weight         811.26

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   11.762(6)
_cell_length_b                   14.725(7)
_cell_length_c                   21.300(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3689(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9469
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   0.1564
_exptl_transmission_factor_max   0.1876
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.458
_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            81475
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_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         2.216
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6657
_reflns_number_gt                5034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0422P)²+4.5547P] 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_abs_structure_details 
;
 Flack x determined using 1819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.071(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6657
_refine_ls_number_parameters     392
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.6991(6) 0.6575(5) 0.2495(3) 0.0363(16) Uani 1 1 d . . . . .
C2 C 0.6985(7) 0.6932(5) 0.1849(3) 0.0415(19) Uani 1 1 d . . . . .
C3 C 0.7532(7) 0.7996(5) 0.3129(4) 0.0406(19) Uani 1 1 d . . . . .
C4 C 0.6776(7) 0.4865(5) 0.2302(3) 0.0427(18) Uani 1 1 d . . . . .
C5 C 0.7999(7) 0.7014(5) 0.1518(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.8685 0.6838 0.1698 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7965(10) 0.7365(6) 0.0914(4) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.8634 0.7422 0.0685 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5976(8) 0.7188(5) 0.1578(4) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.5303 0.7134 0.1804 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5920(9) 0.4912(7) 0.1768(4) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.5199 0.5110 0.1928 0.104 Uiso 1 1 calc R U . . .
H8B H 0.5839 0.4321 0.1582 0.104 Uiso 1 1 calc R U . . .
H8C H 0.6183 0.5333 0.1456 0.104 Uiso 1 1 calc R U . . .
C9 C 0.6419(9) 0.4130(5) 0.2758(4) 0.062(3) Uani 1 1 d . . . . .
H9A H 0.6984 0.4070 0.3081 0.092 Uiso 1 1 calc R U . . .
H9B H 0.6344 0.3564 0.2538 0.092 Uiso 1 1 calc R U . . .
H9C H 0.5703 0.4290 0.2944 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6897(9) 0.8652(5) 0.2704(5) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.7122 0.8551 0.2276 0.103 Uiso 1 1 calc R U . . .
H10B H 0.7076 0.9265 0.2821 0.103 Uiso 1 1 calc R U . . .
H10C H 0.6094 0.8554 0.2744 0.103 Uiso 1 1 calc R U . . .
C11 C 0.5952(10) 0.7525(6) 0.0969(4) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.5266 0.7678 0.0780 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6953(12) 0.7628(6) 0.0654(4) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.6948 0.7882 0.0254 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8784(8) 0.8112(6) 0.3019(5) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.9197 0.7702 0.3285 0.107 Uiso 1 1 calc R U . . .
H13B H 0.9000 0.8725 0.3113 0.107 Uiso 1 1 calc R U . . .
H13C H 0.8955 0.7981 0.2588 0.107 Uiso 1 1 calc R U . . .
C14 C 1.0796(10) 0.5184(11) 0.3311(5) 0.089(4) Uani 1 1 d . . . . .
H14 H 1.0798 0.4979 0.2898 0.106 Uiso 1 1 calc R U . . .
C15 C 1.0594(10) 0.4963(13) 0.4443(6) 0.090(4) Uani 1 1 d . . . . .
C16 C 0.7272(10) 0.8185(6) 0.3813(4) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.6465 0.8178 0.3877 0.116 Uiso 1 1 calc R U . . .
H16B H 0.7569 0.8770 0.3926 0.116 Uiso 1 1 calc R U . . .
H16C H 0.7620 0.7726 0.4070 0.116 Uiso 1 1 calc R U . . .
C17 C 0.3877(8) 0.5071(6) 0.3924(5) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.3248 0.5139 0.3641 0.112 Uiso 1 1 calc R U . . .
H17B H 0.3596 0.4972 0.4342 0.112 Uiso 1 1 calc R U . . .
H17C H 0.4331 0.4562 0.3798 0.112 Uiso 1 1 calc R U . . .
C18 C 0.4272(10) 0.6927(7) 0.4530(6) 0.092(4) Uani 1 1 d . . . . .
H18A H 0.4440 0.6682 0.4937 0.138 Uiso 1 1 calc R U . . .
H18B H 0.3468 0.7024 0.4493 0.138 Uiso 1 1 calc R U . . .
H18C H 0.4664 0.7494 0.4478 0.138 Uiso 1 1 calc R U . . .
C19 C 0.7958(9) 0.4650(7) 0.2044(5) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.8191 0.5125 0.1763 0.115 Uiso 1 1 calc R U . . .
H19B H 0.7936 0.4084 0.1821 0.115 Uiso 1 1 calc R U . . .
H19C H 0.8489 0.4607 0.2385 0.115 Uiso 1 1 calc R U . . .
C20 C 0.7656(9) 0.6081(7) 0.5132(4) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.8224 0.6284 0.4839 0.112 Uiso 1 1 calc R U . . .
H20B H 0.8015 0.5754 0.5467 0.112 Uiso 1 1 calc R U . . .
H20C H 0.7260 0.6597 0.5300 0.112 Uiso 1 1 calc R U . . .
C21 C 0.4452(8) 0.6705(8) 0.3159(5) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.4919 0.7238 0.3130 0.114 Uiso 1 1 calc R U . . .
H21B H 0.3665 0.6878 0.3145 0.114 Uiso 1 1 calc R U . . .
H21C H 0.4617 0.6308 0.2814 0.114 Uiso 1 1 calc R U . . .
C22 C 1.0568(10) 0.4579(10) 0.3816(8) 0.108(5) Uani 1 1 d . . . . .
H22 H 1.0411 0.3968 0.3747 0.130 Uiso 1 1 calc R U . . .
C23 C 1.1007(10) 0.6060(12) 0.3446(8) 0.100(4) Uani 1 1 d . . . . .
H23 H 1.1164 0.6459 0.3119 0.120 Uiso 1 1 calc R U . . .
C24 C 1.1001(12) 0.6379(13) 0.4035(12) 0.128(5) Uani 1 1 d . . . . .
H24 H 1.1115 0.6995 0.4104 0.154 Uiso 1 1 calc R U . . .
C25 C 0.7312(12) 0.4215(6) 0.4556(5) 0.100(4) Uani 1 1 d . . . . .
H25A H 0.6743 0.3781 0.4437 0.150 Uiso 1 1 calc R U . . .
H25B H 0.7699 0.4005 0.4925 0.150 Uiso 1 1 calc R U . . .
H25C H 0.7850 0.4285 0.4220 0.150 Uiso 1 1 calc R U . . .
C26 C 0.5477(12) 0.5069(10) 0.5270(7) 0.116(5) Uani 1 1 d . U . . .
H26A H 0.5188 0.5626 0.5443 0.174 Uiso 1 1 calc R U . . .
H26B H 0.5761 0.4693 0.5603 0.174 Uiso 1 1 calc R U . . .
H26C H 0.4878 0.4757 0.5053 0.174 Uiso 1 1 calc R U . . .
C27 C 1.0836(13) 0.5831(15) 0.4522(9) 0.115(5) Uani 1 1 d . . . . .
H27 H 1.0893 0.6063 0.4927 0.138 Uiso 1 1 calc R U . . .
C28 C 1.0424(16) 0.4352(13) 0.5008(8) 0.163(7) Uani 1 1 d . U . . .
H28A H 1.0210 0.4713 0.5364 0.245 Uiso 1 1 calc R U . . .
H28B H 1.1119 0.4037 0.5098 0.245 Uiso 1 1 calc R U . . .
H28C H 0.9835 0.3920 0.4920 0.245 Uiso 1 1 calc R U . . .
Sb1 Sb 0.32019(6) 0.34398(4) 0.64668(3) 0.0619(2) Uani 1 1 d . . . . .
Cu1 Cu 0.90658(8) 0.55790(8) 0.36404(5) 0.0594(3) Uani 1 1 d . . . . .
Si1 Si 0.72598(16) 0.59865(12) 0.34774(10) 0.0332(4) Uani 1 1 d . . . . .
Si2 Si 0.47501(18) 0.61089(16) 0.39099(11) 0.0450(6) Uani 1 1 d . . . . .
Si3 Si 0.6627(2) 0.53227(17) 0.47217(10) 0.0535(6) Uani 1 1 d . . . . .
N1 N 0.7168(5) 0.7049(4) 0.3025(3) 0.0329(14) Uani 1 1 d . . . . .
N3 N 0.6191(5) 0.5841(4) 0.4008(3) 0.0336(14) Uani 1 1 d . . . . .
N2 N 0.6816(6) 0.5713(4) 0.2671(3) 0.0366(14) Uani 1 1 d . . . . .
F1 F 0.1966(6) 0.2784(5) 0.6190(4) 0.126(3) Uani 1 1 d . . . . .
F2 F 0.4423(6) 0.4120(5) 0.6742(4) 0.120(3) Uani 1 1 d . . . . .
F3 F 0.2280(8) 0.4077(6) 0.7000(5) 0.169(4) Uani 1 1 d . . . . .
F4 F 0.4143(7) 0.2889(8) 0.5917(5) 0.170(4) Uani 1 1 d . U . . .
F5 F 0.2907(9) 0.4298(7) 0.5866(5) 0.171(4) Uani 1 1 d . . . . .
F6 F 0.3492(11) 0.2616(7) 0.7067(6) 0.200(6) Uani 1 1 d . 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
C1 N2 1.340(9) . ?
C1 N1 1.345(9) . ?
C1 C2 1.473(10) . ?
C1 Si1 2.288(7) . ?
C2 C7 1.371(11) . ?
C2 C5 1.391(11) . ?
C3 N1 1.476(9) . ?
C3 C13 1.501(12) . ?
C3 C16 1.514(11) . ?
C3 C10 1.520(11) . ?
C4 N2 1.475(9) . ?
C4 C9 1.513(11) . ?
C4 C8 1.521(12) . ?
C4 C19 1.528(12) . ?
C5 C6 1.387(12) . ?
C5 H5 0.9300 . ?
C6 C12 1.369(14) . ?
C6 H6 0.9300 . ?
C7 C11 1.389(12) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.364(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C23 1.346(17) . ?
C14 C22 1.421(17) . ?
C14 Cu1 2.230(10) . ?
C14 H14 0.9300 . ?
C15 C27 1.319(19) . ?
C15 C22 1.452(18) . ?
C15 C28 1.52(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 Si2 1.842(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 Si2 1.874(10) . ?
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 Si3 1.864(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 Si2 1.858(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Cu1 2.330(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.34(2) . ?
C23 Cu1 2.427(13) . ?
C23 H23 0.9300 . ?
C24 C27 1.33(2) . ?
C24 H24 0.9300 . ?
C25 Si3 1.853(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si3 1.826(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Sb1 F6 1.795(9) . ?
Sb1 F4 1.804(8) . ?
Sb1 F3 1.829(7) . ?
Sb1 F5 1.832(8) . ?
Sb1 F1 1.841(6) . ?
Sb1 F2 1.847(7) . ?
Cu1 Si1 2.234(2) . ?
Si1 N3 1.705(6) . ?
Si1 N2 1.839(6) . ?
Si1 N1 1.840(6) . ?
Si2 N3 1.752(6) . ?
Si3 N3 1.776(6) . ?

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 106.2(6) . . ?
N2 C1 C2 126.9(6) . . ?
N1 C1 C2 126.9(6) . . ?
N2 C1 Si1 53.5(3) . . ?
N1 C1 Si1 53.5(3) . . ?
C2 C1 Si1 172.2(5) . . ?
C7 C2 C5 120.3(7) . . ?
C7 C2 C1 119.7(7) . . ?
C5 C2 C1 120.0(7) . . ?
N1 C3 C13 111.5(7) . . ?
N1 C3 C16 105.0(6) . . ?
C13 C3 C16 109.1(8) . . ?
N1 C3 C10 111.7(6) . . ?
C13 C3 C10 108.4(8) . . ?
C16 C3 C10 111.0(8) . . ?
N2 C4 C9 105.8(6) . . ?
N2 C4 C8 112.4(6) . . ?
C9 C4 C8 109.2(7) . . ?
N2 C4 C19 109.7(7) . . ?
C9 C4 C19 109.6(7) . . ?
C8 C4 C19 110.0(7) . . ?
C6 C5 C2 118.5(9) . . ?
C6 C5 H5 120.7 . . ?
C2 C5 H5 120.7 . . ?
C12 C6 C5 120.4(9) . . ?
C12 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C11 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C11 C7 H7 119.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C7 C11 H11 120.6 . . ?
C11 C12 C6 121.3(8) . . ?
C11 C12 H12 119.3 . . ?
C6 C12 H12 119.3 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C14 C22 118.2(12) . . ?
C23 C14 Cu1 81.4(7) . . ?
C22 C14 Cu1 75.7(6) . . ?
C23 C14 H14 120.9 . . ?
C22 C14 H14 120.9 . . ?
Cu1 C14 H14 112.7 . . ?
C27 C15 C22 119.9(14) . . ?
C27 C15 C28 120.2(17) . . ?
C22 C15 C28 119.8(16) . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 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 . . ?
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 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C14 C22 C15 116.7(13) . . ?
C14 C22 Cu1 68.0(6) . . ?
C15 C22 Cu1 85.2(7) . . ?
C14 C22 H22 121.7 . . ?
C15 C22 H22 121.7 . . ?
Cu1 C22 H22 115.8 . . ?
C24 C23 C14 122.4(16) . . ?
C24 C23 Cu1 86.4(9) . . ?
C14 C23 Cu1 65.3(7) . . ?
C24 C23 H23 118.8 . . ?
C14 C23 H23 118.8 . . ?
Cu1 C23 H23 119.9 . . ?
C27 C24 C23 121.3(19) . . ?
C27 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 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 . . ?
C15 C27 C24 121.4(17) . . ?
C15 C27 H27 119.3 . . ?
C24 C27 H27 119.3 . . ?
C15 C28 H28A 109.5 . . ?
C15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C15 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F6 Sb1 F4 92.4(6) . . ?
F6 Sb1 F3 91.0(6) . . ?
F4 Sb1 F3 175.9(5) . . ?
F6 Sb1 F5 178.8(5) . . ?
F4 Sb1 F5 88.5(6) . . ?
F3 Sb1 F5 88.1(5) . . ?
F6 Sb1 F1 91.4(4) . . ?
F4 Sb1 F1 92.3(4) . . ?
F3 Sb1 F1 90.0(4) . . ?
F5 Sb1 F1 89.4(4) . . ?
F6 Sb1 F2 89.6(4) . . ?
F4 Sb1 F2 88.5(4) . . ?
F3 Sb1 F2 89.2(4) . . ?
F5 Sb1 F2 89.7(4) . . ?
F1 Sb1 F2 178.8(4) . . ?
C14 Cu1 Si1 152.7(3) . . ?
C14 Cu1 C22 36.2(4) . . ?
Si1 Cu1 C22 156.3(4) . . ?
C14 Cu1 C23 33.3(4) . . ?
Si1 Cu1 C23 142.2(4) . . ?
C22 Cu1 C23 59.9(5) . . ?
N3 Si1 N2 112.5(3) . . ?
N3 Si1 N1 114.3(3) . . ?
N2 Si1 N1 71.4(3) . . ?
N3 Si1 Cu1 124.4(2) . . ?
N2 Si1 Cu1 110.8(2) . . ?
N1 Si1 Cu1 111.4(2) . . ?
N3 Si1 C1 123.6(3) . . ?
N2 Si1 C1 35.8(3) . . ?
N1 Si1 C1 36.0(3) . . ?
Cu1 Si1 C1 112.04(19) . . ?
N3 Si2 C17 110.5(4) . . ?
N3 Si2 C21 113.1(4) . . ?
C17 Si2 C21 107.5(5) . . ?
N3 Si2 C18 110.5(5) . . ?
C17 Si2 C18 110.8(5) . . ?
C21 Si2 C18 104.2(5) . . ?
N3 Si3 C26 114.9(5) . . ?
N3 Si3 C25 109.9(4) . . ?
C26 Si3 C25 105.3(6) . . ?
N3 Si3 C20 109.3(4) . . ?
C26 Si3 C20 107.7(6) . . ?
C25 Si3 C20 109.5(5) . . ?
C1 N1 C3 131.4(6) . . ?
C1 N1 Si1 90.5(4) . . ?
C3 N1 Si1 135.1(5) . . ?
Si1 N3 Si2 127.3(4) . . ?
Si1 N3 Si3 114.1(3) . . ?
Si2 N3 Si3 118.6(3) . . ?
C1 N2 C4 131.0(6) . . ?
C1 N2 Si1 90.6(4) . . ?
C4 N2 Si1 133.8(5) . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_NP_340_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1896670'
loop_
_audit_author_name
_audit_author_address
'shabana khan'
;IISER Pune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#============================================================================
# start Validation Reply Form
#============================================================================


# ALERT LEVEL B

_vrf_RINTA01_3_B                 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The possible cause, like inadequate absorption corrections and incorrect space-group
which lead to higher R(int) value , were considered carefully.
Moreover, the low quality of data is responsible for higher R(int) value.
;

#----------------------------------------------------------------
#  END OF VALIDATION 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         'C38 H50 Cu F6 N4 Sb'
_chemical_formula_sum            'C38 H50 Cu F6 N4 Sb'
_chemical_formula_weight         862.11

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   13.623(5)
_cell_length_b                   14.768(5)
_cell_length_c                   20.118(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4047(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   0.6724
_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    1.251
_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            139751
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         25.245
_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             3812
_reflns_number_gt                2659
_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)+13.2501P] 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         3812
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.65499(3) 0.7500 0.21247(2) 0.02944(11) Uani 1 2 d S T P . .
Cu1 Cu 0.36651(4) 0.2500 0.20908(3) 0.02260(17) Uani 1 2 d S T P . .
F2 F 0.5431(3) 0.7500 0.15971(19) 0.0479(10) Uani 1 2 d S T P . .
F1 F 0.70740(19) 0.66002(17) 0.15724(14) 0.0526(7) Uani 1 1 d . . . . .
N2 N 0.3727(2) 0.32234(19) 0.07156(13) 0.0173(7) Uani 1 1 d . . . . .
F4 F 0.6007(2) 0.84044(18) 0.26616(13) 0.0652(9) Uani 1 1 d . . . . .
F5 F 0.7681(3) 0.7500 0.2634(3) 0.0866(17) Uani 1 2 d S T P . .
N4 N 0.3696(2) 0.3603(2) 0.26460(16) 0.0312(9) Uani 1 1 d . . . . .
C1 C 0.3694(4) 0.2500 0.1134(2) 0.0158(11) Uani 1 2 d S T P . .
C00A C 0.3754(3) 0.4154(2) 0.09501(17) 0.0172(8) Uani 1 1 d . . . . .
C00B C 0.4671(3) 0.4522(2) 0.10972(17) 0.0191(8) Uani 1 1 d . . . . .
C7 C 0.3792(3) 0.2952(2) 0.00588(19) 0.0238(9) Uani 1 1 d . . . . .
H7 H 0.3829 0.3328 -0.0311 0.029 Uiso 1 1 calc R U . . .
C00D C 0.2870(3) 0.4616(2) 0.10237(17) 0.0204(9) Uani 1 1 d . . . . .
C00E C 0.1883(3) 0.4189(3) 0.08693(18) 0.0234(9) Uani 1 1 d . . . . .
H00E H 0.2009 0.3609 0.0647 0.028 Uiso 1 1 calc R U . . .
C00F C 0.4680(3) 0.5418(3) 0.13346(19) 0.0252(9) Uani 1 1 d . . . . .
H00F H 0.5274 0.5692 0.1439 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3775(3) 0.4304(3) 0.2873(2) 0.0309(9) Uani 1 1 d . . . . .
C00H C 0.2923(3) 0.5501(3) 0.12667(19) 0.0275(10) Uani 1 1 d . . . . .
H00H H 0.2349 0.5831 0.1329 0.033 Uiso 1 1 calc R U . . .
C00I C 0.5629(3) 0.4007(3) 0.10301(18) 0.0215(9) Uani 1 1 d . . . . .
H00I H 0.5481 0.3420 0.0826 0.026 Uiso 1 1 calc R U . . .
C00J C 0.3817(3) 0.5893(3) 0.1415(2) 0.0314(10) Uani 1 1 d . . . . .
H00J H 0.3837 0.6485 0.1571 0.038 Uiso 1 1 calc R U . . .
C00K C 0.1335(3) 0.3986(3) 0.1515(2) 0.0459(13) Uani 1 1 d . . . . .
H00A H 0.1226 0.4540 0.1754 0.069 Uiso 1 1 calc R U . . .
H00B H 0.1720 0.3582 0.1783 0.069 Uiso 1 1 calc R U . . .
H00C H 0.0716 0.3708 0.1414 0.069 Uiso 1 1 calc R U . . .
C00L C 0.6088(3) 0.3825(3) 0.1712(2) 0.0400(12) Uani 1 1 d . . . . .
H00D H 0.5636 0.3486 0.1980 0.060 Uiso 1 1 calc R U . . .
H00G H 0.6233 0.4390 0.1926 0.060 Uiso 1 1 calc R U . . .
H00K H 0.6683 0.3485 0.1657 0.060 Uiso 1 1 calc R U . . .
C00M C 0.5198(5) 0.7500 0.4582(3) 0.0419(17) Uani 1 2 d S T P . .
C4 C 0.3881(4) 0.5204(3) 0.3169(2) 0.0508(14) Uani 1 1 d . . . . .
H4A H 0.4006 0.5145 0.3637 0.076 Uiso 1 1 calc R U . . .
H4B H 0.3288 0.5543 0.3103 0.076 Uiso 1 1 calc R U . . .
H4C H 0.4419 0.5515 0.2962 0.076 Uiso 1 1 calc R U . . .
C00O C 0.6155(6) 0.7500 0.4330(3) 0.050(2) Uani 1 2 d S T P . .
H00O H 0.6256 0.7500 0.3872 0.060 Uiso 1 2 calc R U P . .
C00P C 0.1260(3) 0.4763(3) 0.0401(2) 0.0512(14) Uani 1 1 d . . . . .
H00L H 0.1616 0.4869 -0.0003 0.077 Uiso 1 1 calc R U . . .
H00M H 0.1112 0.5331 0.0610 0.077 Uiso 1 1 calc R U . . .
H00N H 0.0660 0.4449 0.0303 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.6363(3) 0.4494(3) 0.0583(2) 0.0381(11) Uani 1 1 d . . . . .
H00P H 0.6533 0.5066 0.0778 0.057 Uiso 1 1 calc R U . . .
H00Q H 0.6075 0.4592 0.0154 0.057 Uiso 1 1 calc R U . . .
H00R H 0.6943 0.4131 0.0537 0.057 Uiso 1 1 calc R U . . .
C00R C 0.5094(5) 0.7500 0.5264(3) 0.0420(17) Uani 1 2 d S T P . .
H00S H 0.4466 0.7500 0.5445 0.050 Uiso 1 2 calc R U P . .
C00S C 0.6954(6) 0.7500 0.4756(4) 0.057(2) Uani 1 2 d S T P . .
H00T H 0.7586 0.7500 0.4582 0.069 Uiso 1 2 calc R U P . .
C00T C 0.5886(6) 0.7500 0.5681(4) 0.050(2) Uani 1 2 d S T P . .
H00U H 0.5791 0.7500 0.6139 0.061 Uiso 1 2 calc R U P . .
C00U C 0.6823(6) 0.7500 0.5427(4) 0.056(2) Uani 1 2 d S T P . .
H00V H 0.7362 0.7500 0.5710 0.067 Uiso 1 2 calc R U P . .
C00V C 0.4319(6) 0.7500 0.4138(4) 0.077(3) Uani 1 2 d S T P . .
H00W H 0.4055 0.6898 0.4111 0.116 Uiso 0.5 1 calc R U P . .
H00$ H 0.4506 0.7700 0.3702 0.116 Uiso 0.5 1 calc R U P . .
H00 H 0.3830 0.7902 0.4315 0.116 Uiso 0.5 1 calc R U P . .


_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 1.851(4) . ?
Sb1 F2 1.857(3) . ?
Sb1 F4 1.870(3) . ?
Sb1 F4 1.870(3) 7_575 ?
Sb1 F1 1.874(2) 7_575 ?
Sb1 F1 1.874(2) . ?
Cu1 C1 1.926(5) . ?
Cu1 N4 1.976(4) . ?
Cu1 N4 1.976(4) 7_565 ?
N2 C1 1.361(4) . ?
N2 C7 1.383(4) . ?
N2 C00A 1.453(4) . ?
N4 C3 1.136(5) . ?
C1 N2 1.360(4) 7_565 ?
C00A C00B 1.394(5) . ?
C00A C00D 1.393(5) . ?
C00B C00F 1.406(5) . ?
C00B C00I 1.517(5) . ?
C7 C7 1.336(7) 7_565 ?
C7 H7 0.9300 . ?
C00D C00H 1.398(5) . ?
C00D C00E 1.517(5) . ?
C00E C00P 1.525(5) . ?
C00E C00K 1.528(5) . ?
C00E H00E 0.9800 . ?
C00F C00J 1.379(5) . ?
C00F H00F 0.9300 . ?
C3 C4 1.464(6) . ?
C00H C00J 1.380(5) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.525(5) . ?
C00I C00L 1.531(5) . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9300 . ?
C00K H00A 0.9600 . ?
C00K H00B 0.9600 . ?
C00K H00C 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00G 0.9600 . ?
C00L H00K 0.9600 . ?
C00M C00R 1.379(9) . ?
C00M C00O 1.399(10) . ?
C00M C00V 1.495(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C00O C00S 1.385(10) . ?
C00O H00O 0.9300 . ?
C00P H00L 0.9600 . ?
C00P H00M 0.9600 . ?
C00P H00N 0.9600 . ?
C00Q H00P 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00R C00T 1.367(9) . ?
C00R H00S 0.9300 . ?
C00S C00U 1.362(10) . ?
C00S H00T 0.9300 . ?
C00T C00U 1.375(10) . ?
C00T H00U 0.9300 . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9600 . ?
C00V H00$ 0.9600 . ?
C00V H00 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 F2 178.8(2) . . ?
F5 Sb1 F4 90.54(16) . . ?
F2 Sb1 F4 90.33(13) . . ?
F5 Sb1 F4 90.54(16) . 7_575 ?
F2 Sb1 F4 90.33(13) . 7_575 ?
F4 Sb1 F4 91.16(18) . 7_575 ?
F5 Sb1 F1 90.64(15) . 7_575 ?
F2 Sb1 F1 88.49(12) . 7_575 ?
F4 Sb1 F1 89.24(12) . 7_575 ?
F4 Sb1 F1 178.76(12) 7_575 7_575 ?
F5 Sb1 F1 90.64(15) . . ?
F2 Sb1 F1 88.49(12) . . ?
F4 Sb1 F1 178.76(12) . . ?
F4 Sb1 F1 89.24(12) 7_575 . ?
F1 Sb1 F1 90.34(17) 7_575 . ?
C1 Cu1 N4 124.38(10) . . ?
C1 Cu1 N4 124.38(10) . 7_565 ?
N4 Cu1 N4 111.11(19) . 7_565 ?
C1 N2 C7 111.4(3) . . ?
C1 N2 C00A 122.9(3) . . ?
C7 N2 C00A 125.6(3) . . ?
C3 N4 Cu1 168.6(3) . . ?
N2 C1 N2 103.5(4) 7_565 . ?
N2 C1 Cu1 128.2(2) 7_565 . ?
N2 C1 Cu1 128.2(2) . . ?
C00B C00A C00D 124.1(3) . . ?
C00B C00A N2 117.4(3) . . ?
C00D C00A N2 118.4(3) . . ?
C00A C00B C00F 116.6(3) . . ?
C00A C00B C00I 123.8(3) . . ?
C00F C00B C00I 119.7(3) . . ?
C7 C7 N2 106.81(19) 7_565 . ?
C7 C7 H7 126.6 7_565 . ?
N2 C7 H7 126.6 . . ?
C00H C00D C00A 116.8(3) . . ?
C00H C00D C00E 120.5(3) . . ?
C00A C00D C00E 122.7(3) . . ?
C00D C00E C00P 112.9(3) . . ?
C00D C00E C00K 109.9(3) . . ?
C00P C00E C00K 111.2(3) . . ?
C00D C00E H00E 107.5 . . ?
C00P C00E H00E 107.5 . . ?
C00K C00E H00E 107.5 . . ?
C00J C00F C00B 120.8(4) . . ?
C00J C00F H00F 119.6 . . ?
C00B C00F H00F 119.6 . . ?
N4 C3 C4 179.7(5) . . ?
C00J C00H C00D 120.9(4) . . ?
C00J C00H H00H 119.6 . . ?
C00D C00H H00H 119.6 . . ?
C00B C00I C00Q 112.3(3) . . ?
C00B C00I C00L 111.1(3) . . ?
C00Q C00I C00L 110.1(3) . . ?
C00B C00I H00I 107.7 . . ?
C00Q C00I H00I 107.7 . . ?
C00L C00I H00I 107.7 . . ?
C00H C00J C00F 120.9(4) . . ?
C00H C00J H00J 119.6 . . ?
C00F C00J H00J 119.6 . . ?
C00E C00K H00A 109.5 . . ?
C00E C00K H00B 109.5 . . ?
H00A C00K H00B 109.5 . . ?
C00E C00K H00C 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00I C00L H00D 109.5 . . ?
C00I C00L H00G 109.5 . . ?
H00D C00L H00G 109.5 . . ?
C00I C00L H00K 109.5 . . ?
H00D C00L H00K 109.5 . . ?
H00G C00L H00K 109.5 . . ?
C00R C00M C00O 117.2(7) . . ?
C00R C00M C00V 120.8(7) . . ?
C00O C00M C00V 122.0(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00S C00O C00M 120.4(7) . . ?
C00S C00O H00O 119.8 . . ?
C00M C00O H00O 119.8 . . ?
C00E C00P H00L 109.5 . . ?
C00E C00P H00M 109.5 . . ?
H00L C00P H00M 109.5 . . ?
C00E C00P H00N 109.5 . . ?
H00L C00P H00N 109.5 . . ?
H00M C00P H00N 109.5 . . ?
C00I C00Q H00P 109.5 . . ?
C00I C00Q H00Q 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
C00I C00Q H00R 109.5 . . ?
H00P C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
C00T C00R C00M 122.0(7) . . ?
C00T C00R H00S 119.0 . . ?
C00M C00R H00S 119.0 . . ?
C00U C00S C00O 120.7(8) . . ?
C00U C00S H00T 119.6 . . ?
C00O C00S H00T 119.6 . . ?
C00U C00T C00R 120.3(7) . . ?
C00U C00T H00U 119.9 . . ?
C00R C00T H00U 119.9 . . ?
C00T C00U C00S 119.4(7) . . ?
C00T C00U H00V 120.3 . . ?
C00S C00U H00V 120.3 . . ?
C00M C00V H00W 109.5 . . ?
C00M C00V H00$ 109.5 . . ?
H00W C00V H00$ 109.5 . . ?
C00M C00V H00 109.5 . . ?
H00W C00V H00 109.5 . . ?
H00$ C00V H00 109.5 . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_4_b
_database_code_depnum_ccdc_archive 'CCDC 1896664'
loop_
_audit_author_name
_audit_author_address
'shabana khan'
;IISER Pune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#----------------------------------------------------------------
# START OF VALIDATION RESPONSE FORM
#----------------------------------------------------------------
######################################
#          ALERT LEVEL A             #  
######################################

_vrf_RINTA01_4_b                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The possible cause, like inadequate absorption corrections and incorrect space-group
which lead to higher R(int) value , were considered carefully.
Moreover, the low quality of data is responsible for higher R(int) value.
;
_vrf_PLAT020_4_b                 
;
PROBLEM:  The Value of Rint is Greater Than 0.12 ......... 0.278 Report
RESPONSE: Please see the explanation for alert RINTA01.
;

######################################
#          ALERT LEVEL B            #  
######################################

_vrf_THETM01_4_b                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575. Calculated sin(theta_max)/wavelength = 0.5723
RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise
[I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered
structures. It would rule out all macromolecular structures. A limit on data / parameter ratio that
properly takes into account the number of restraints / constraints and the redundancy of the
measurements would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT260_4_b                 
;  
PBOBLEM: Large Average Ueq of Residue Including......Sb1.......0.173
RESPONSE: This alert is generated because there is a large amount of disorder in the structure.
;
_vrf_PLAT342_4_b                 
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04905 Ang
RESPONSE: Please see the explanation for alert PLAT260_2_B.
;

_vrf_PLAT413_4_b                 
;
PROBLEM:  Short Inter XH3 .. XHn H20C ..H26C . 1.98 Ang. 
RESPONSE: This alert is commonly observed for hydrogen atoms which belongs to -CH3 group.
;

#----------------------------------------------------------------
#  END OF VALIDATION 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         'C29 H51 Cu F6 N3 Sb Si3'
_chemical_formula_sum            'C29 H51 Cu F6 N3 Sb Si3'
_chemical_formula_weight         825.29

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'
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           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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, z+1/2'

_cell_length_a                   9.226(7)
_cell_length_b                   11.541(9)
_cell_length_c                   18.052(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.414(18)
_cell_angle_gamma                90
_cell_volume                     1901(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5154
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      17.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   0.1124
_exptl_transmission_factor_max   0.1876
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.416
_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            39863
_diffrn_reflns_av_unetI/netI     0.2154
_diffrn_reflns_av_R_equivalents  0.2784
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_full        24.000
_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             5967
_reflns_number_gt                2797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+6.2600P] 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_abs_structure_details 
;
 Flack x determined using 977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5967
_refine_ls_number_parameters     403
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
F4 F 0.538(4) 0.923(3) 0.2526(14) 0.197(12) Uani 1 1 d . U . . .
C9 C 0.773(4) 0.087(3) -0.139(2) 0.097(11) Uani 1 1 d . . . . .
H9 H 0.8320 0.0949 -0.1762 0.116 Uiso 1 1 calc R U . . .
C2 C 0.820(4) 0.016(3) -0.083(2) 0.083(9) Uani 1 1 d . U . . .
C18 C 0.753(4) 0.014(4) -0.020(2) 0.119(13) Uani 1 1 d . U . . .
H18 H 0.7901 -0.0297 0.0216 0.143 Uiso 1 1 calc R U . . .
C17 C 0.619(4) 0.085(4) -0.023(2) 0.121(11) Uani 1 1 d . U . . .
H17 H 0.5690 0.0893 0.0182 0.145 Uiso 1 1 calc R U . . .
C6 C 0.569(4) 0.145(3) -0.088(2) 0.108(10) Uani 1 1 d . U . . .
H6 H 0.4786 0.1825 -0.0924 0.130 Uiso 1 1 calc R U . . .
C29 C 0.650(4) 0.150(3) -0.1463(19) 0.092(10) Uani 1 1 d . . . . .
C1 C 1.216(3) 0.507(2) 0.1735(14) 0.069(8) Uani 1 1 d . . . . .
H1A H 1.2493 0.4284 0.1795 0.103 Uiso 1 1 calc R U . . .
H1B H 1.1324 0.5180 0.1985 0.103 Uiso 1 1 calc R U . . .
H1C H 1.2935 0.5583 0.1949 0.103 Uiso 1 1 calc R U . . .
C3 C 0.977(3) 0.248(2) 0.2692(18) 0.059(8) Uani 1 1 d . . . . .
C4 C 0.986(3) 0.289(2) 0.1912(19) 0.060(8) Uani 1 1 d . U . . .
C5 C 0.876(4) 0.156(2) 0.279(2) 0.077(11) Uani 1 1 d . . . . .
H5 H 0.8155 0.1229 0.2387 0.092 Uiso 1 1 calc R U . . .
C7 C 0.949(5) 0.171(4) 0.413(2) 0.090(12) Uani 1 1 d . . . . .
H7 H 0.9386 0.1488 0.4619 0.108 Uiso 1 1 calc R U . . .
C8 C 1.038(5) 0.257(3) 0.4000(19) 0.089(11) Uani 1 1 d . . . . .
H8 H 1.0907 0.2944 0.4410 0.107 Uiso 1 1 calc R U . . .
C10 C 0.771(3) 0.425(3) 0.1753(18) 0.075(7) Uani 1 1 d . U . . .
C11 C 1.262(3) 0.171(3) 0.0843(17) 0.076(11) Uani 1 1 d . . . . .
H11A H 1.1908 0.1735 0.0398 0.114 Uiso 1 1 calc R U . . .
H11B H 1.3248 0.1049 0.0819 0.114 Uiso 1 1 calc R U . . .
H11C H 1.3195 0.2403 0.0880 0.114 Uiso 1 1 calc R U . . .
C12 C 1.101(4) 0.689(2) 0.0673(18) 0.096(11) Uani 1 1 d . . . . .
H12A H 0.9984 0.6907 0.0711 0.143 Uiso 1 1 calc R U . . .
H12B H 1.1168 0.7226 0.0204 0.143 Uiso 1 1 calc R U . . .
H12C H 1.1539 0.7334 0.1076 0.143 Uiso 1 1 calc R U . . .
C13 C 0.875(4) 0.118(3) 0.352(2) 0.094(12) Uani 1 1 d . . . . .
H13 H 0.8192 0.0533 0.3592 0.113 Uiso 1 1 calc R U . . .
C14 C 1.038(4) 0.589(3) -0.111(2) 0.120(13) Uani 1 1 d . U . . .
H14A H 1.1383 0.6065 -0.0924 0.180 Uiso 1 1 calc R U . . .
H14B H 0.9760 0.6495 -0.0971 0.180 Uiso 1 1 calc R U . . .
H14C H 1.0260 0.5833 -0.1648 0.180 Uiso 1 1 calc R U . . .
C15 C 1.058(4) 0.292(3) 0.3328(19) 0.085(10) Uani 1 1 d . . . . .
H15 H 1.1280 0.3485 0.3283 0.102 Uiso 1 1 calc R U . . .
C16 C 1.068(4) 0.330(3) -0.115(2) 0.115(13) Uani 1 1 d . U . . .
H16A H 1.0382 0.2588 -0.0950 0.172 Uiso 1 1 calc R U . . .
H16B H 1.1727 0.3368 -0.1058 0.172 Uiso 1 1 calc R U . . .
H16C H 1.0357 0.3321 -0.1683 0.172 Uiso 1 1 calc R U . . .
C19 C 1.186(3) 0.160(2) 0.1508(19) 0.071(9) Uani 1 1 d . . . . .
C20 C 0.733(4) 0.519(3) 0.1115(19) 0.104(11) Uani 1 1 d . U . . .
H20A H 0.7449 0.4853 0.0642 0.156 Uiso 1 1 calc R U . . .
H20B H 0.7966 0.5842 0.1216 0.156 Uiso 1 1 calc R U . . .
H20C H 0.6328 0.5433 0.1101 0.156 Uiso 1 1 calc R U . . .
C21 C 1.106(4) 0.046(2) 0.1476(17) 0.082(10) Uani 1 1 d . . . . .
H21A H 1.1765 -0.0162 0.1558 0.123 Uiso 1 1 calc R U . . .
H21B H 1.0485 0.0366 0.0992 0.123 Uiso 1 1 calc R U . . .
H21C H 1.0438 0.0437 0.1856 0.123 Uiso 1 1 calc R U . . .
C22 C 0.645(2) 0.341(3) 0.183(2) 0.091(12) Uani 1 1 d . U . . .
H22A H 0.6744 0.2884 0.2235 0.137 Uiso 1 1 calc R U . . .
H22B H 0.6209 0.2979 0.1372 0.137 Uiso 1 1 calc R U . . .
H22C H 0.5604 0.3838 0.1926 0.137 Uiso 1 1 calc R U . . .
C23 C 0.812(4) 0.487(3) 0.2492(19) 0.103(11) Uani 1 1 d . U . . .
H23A H 0.8811 0.5477 0.2436 0.154 Uiso 1 1 calc R U . . .
H23B H 0.8546 0.4332 0.2865 0.154 Uiso 1 1 calc R U . . .
H23C H 0.7255 0.5207 0.2645 0.154 Uiso 1 1 calc R U . . .
C24 C 1.300(3) 0.169(2) 0.2244(18) 0.086(10) Uani 1 1 d . . . . .
H24A H 1.3501 0.2426 0.2253 0.129 Uiso 1 1 calc R U . . .
H24B H 1.3702 0.1077 0.2256 0.129 Uiso 1 1 calc R U . . .
H24C H 1.2501 0.1637 0.2673 0.129 Uiso 1 1 calc R U . . .
C25 C 0.784(5) 0.442(3) -0.095(2) 0.151(19) Uani 1 1 d . . . . .
H25A H 0.7435 0.5185 -0.0919 0.226 Uiso 1 1 calc R U . . .
H25B H 0.7463 0.3919 -0.0602 0.226 Uiso 1 1 calc R U . . .
H25C H 0.7585 0.4128 -0.1449 0.226 Uiso 1 1 calc R U . . .
C26 C 1.339(3) 0.531(3) 0.031(2) 0.112(13) Uani 1 1 d . U . . .
H26A H 1.3386 0.5901 -0.0071 0.168 Uiso 1 1 calc R U . . .
H26B H 1.3463 0.4564 0.0082 0.168 Uiso 1 1 calc R U . . .
H26C H 1.4218 0.5429 0.0688 0.168 Uiso 1 1 calc R U . . .
C27 C 0.954(4) -0.049(3) -0.084(2) 0.117(13) Uani 1 1 d . U . . .
H27A H 0.9332 -0.1187 -0.1123 0.175 Uiso 1 1 calc R U . . .
H27B H 0.9959 -0.0685 -0.0334 0.175 Uiso 1 1 calc R U . . .
H27C H 1.0225 -0.0026 -0.1062 0.175 Uiso 1 1 calc R U . . .
C28 C 0.591(5) 0.214(4) -0.211(3) 0.133(14) Uani 1 1 d . U . . .
H28A H 0.6677 0.2306 -0.2404 0.200 Uiso 1 1 calc R U . . .
H28B H 0.5501 0.2852 -0.1963 0.200 Uiso 1 1 calc R U . . .
H28C H 0.5160 0.1691 -0.2406 0.200 Uiso 1 1 calc R U . . .
Sb1 Sb 0.59551(15) 0.85904(15) 0.17328(11) 0.0642(7) Uani 1 1 d . . . . .
Cu1 Cu 0.8164(4) 0.1918(3) 0.0045(2) 0.0704(12) Uani 1 1 d . . . . .
Si1 Si 0.9598(9) 0.3265(6) 0.0680(4) 0.059(2) Uani 1 1 d . . . . .
Si2 Si 1.1665(10) 0.5398(8) 0.0727(5) 0.077(3) Uani 1 1 d . U . . .
Si3 Si 0.9869(13) 0.4501(8) -0.0717(5) 0.096(3) Uani 1 1 d . U . . .
N3 N 1.039(2) 0.4398(16) 0.0267(10) 0.056(6) Uani 1 1 d . . . . .
N1 N 1.080(2) 0.2576(16) 0.1447(11) 0.055(6) Uani 1 1 d . . . . .
N2 N 0.890(2) 0.3588(19) 0.1547(11) 0.070(7) Uani 1 1 d . U . . .
F5 F 0.506(3) 0.724(2) 0.1900(12) 0.147(8) Uani 1 1 d . U . . .
F2 F 0.668(3) 0.7924(19) 0.0931(13) 0.153(9) Uani 1 1 d . U . . .
F3 F 0.448(4) 0.907(3) 0.1029(19) 0.222(15) Uani 1 1 d . . . . .
F1 F 0.744(3) 0.813(3) 0.2349(17) 0.230(16) Uani 1 1 d . . . . .
F6 F 0.688(4) 0.992(2) 0.1525(14) 0.199(11) Uani 1 1 d . 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
F4 Sb1 1.76(2) . ?
C9 C2 1.33(4) . ?
C9 C29 1.34(4) . ?
C9 H9 0.9300 . ?
C2 C18 1.36(5) . ?
C2 C27 1.45(4) . ?
C18 C17 1.49(5) . ?
C18 Cu1 2.16(4) . ?
C18 H18 0.9300 . ?
C17 C6 1.38(5) . ?
C17 Cu1 2.20(4) . ?
C17 H17 0.9300 . ?
C6 C29 1.38(4) . ?
C6 H6 0.9300 . ?
C29 C28 1.42(5) . ?
C1 Si2 1.85(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C15 1.37(4) . ?
C3 C5 1.44(4) . ?
C3 C4 1.50(4) . ?
C4 N2 1.30(3) . ?
C4 N1 1.34(3) . ?
C4 Si1 2.24(3) . ?
C5 C13 1.39(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.33(5) . ?
C7 C13 1.36(5) . ?
C7 H7 0.9300 . ?
C8 C15 1.32(4) . ?
C8 H8 0.9300 . ?
C10 N2 1.43(3) . ?
C10 C23 1.51(4) . ?
C10 C22 1.54(4) . ?
C10 C20 1.58(4) . ?
C11 C19 1.48(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Si2 1.83(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 Si3 1.84(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 Si3 1.80(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 N1 1.48(3) . ?
C19 C21 1.51(3) . ?
C19 C24 1.57(4) . ?
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 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si3 1.86(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.87(3) . ?
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 . ?
Sb1 F1 1.72(2) . ?
Sb1 F3 1.80(3) . ?
Sb1 F5 1.813(18) . ?
Sb1 F6 1.82(2) . ?
Sb1 F2 1.848(19) . ?
Cu1 Si1 2.245(8) . ?
Si1 N3 1.72(2) . ?
Si1 N2 1.82(2) . ?
Si1 N1 1.82(2) . ?
Si2 N3 1.77(2) . ?
Si3 N3 1.77(2) . ?

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
C2 C9 C29 126(4) . . ?
C2 C9 H9 116.9 . . ?
C29 C9 H9 116.9 . . ?
C9 C2 C18 121(4) . . ?
C9 C2 C27 119(4) . . ?
C18 C2 C27 119(4) . . ?
C2 C18 C17 116(4) . . ?
C2 C18 Cu1 91(3) . . ?
C17 C18 Cu1 71(2) . . ?
C2 C18 H18 122.0 . . ?
C17 C18 H18 122.0 . . ?
Cu1 C18 H18 106.8 . . ?
C6 C17 C18 119(4) . . ?
C6 C17 Cu1 94(3) . . ?
C18 C17 Cu1 69(2) . . ?
C6 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
Cu1 C17 H17 106.2 . . ?
C17 C6 C29 121(4) . . ?
C17 C6 H6 119.4 . . ?
C29 C6 H6 119.4 . . ?
C9 C29 C6 117(3) . . ?
C9 C29 C28 125(4) . . ?
C6 C29 C28 118(4) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C3 C5 117(3) . . ?
C15 C3 C4 125(3) . . ?
C5 C3 C4 118(3) . . ?
N2 C4 N1 108(3) . . ?
N2 C4 C3 123(3) . . ?
N1 C4 C3 129(3) . . ?
N2 C4 Si1 54.1(15) . . ?
N1 C4 Si1 54.4(15) . . ?
C3 C4 Si1 168(2) . . ?
C13 C5 C3 116(3) . . ?
C13 C5 H5 121.9 . . ?
C3 C5 H5 121.9 . . ?
C8 C7 C13 116(4) . . ?
C8 C7 H7 122.1 . . ?
C13 C7 H7 122.1 . . ?
C15 C8 C7 125(4) . . ?
C15 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
N2 C10 C23 112(3) . . ?
N2 C10 C22 108(2) . . ?
C23 C10 C22 108(2) . . ?
N2 C10 C20 106(2) . . ?
C23 C10 C20 109(3) . . ?
C22 C10 C20 114(3) . . ?
C19 C11 H11A 109.5 . . ?
C19 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C19 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C7 C13 C5 124(4) . . ?
C7 C13 H13 117.9 . . ?
C5 C13 H13 117.9 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C3 122(3) . . ?
C8 C15 H15 119.2 . . ?
C3 C15 H15 119.2 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C19 C11 105(2) . . ?
N1 C19 C21 110(2) . . ?
C11 C19 C21 109(2) . . ?
N1 C19 C24 111(2) . . ?
C11 C19 C24 110(3) . . ?
C21 C19 C24 111(2) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 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 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 Sb1 F4 84.8(16) . . ?
F1 Sb1 F3 175.7(19) . . ?
F4 Sb1 F3 99.1(17) . . ?
F1 Sb1 F5 88.0(16) . . ?
F4 Sb1 F5 91.6(12) . . ?
F3 Sb1 F5 93.6(13) . . ?
F1 Sb1 F6 92.4(15) . . ?
F4 Sb1 F6 91.0(14) . . ?
F3 Sb1 F6 85.8(16) . . ?
F5 Sb1 F6 177.3(12) . . ?
F1 Sb1 F2 91.9(14) . . ?
F4 Sb1 F2 176.3(15) . . ?
F3 Sb1 F2 84.1(15) . . ?
F5 Sb1 F2 90.0(11) . . ?
F6 Sb1 F2 87.4(12) . . ?
C18 Cu1 C17 39.8(13) . . ?
C18 Cu1 Si1 152.1(11) . . ?
C17 Cu1 Si1 155.7(12) . . ?
N3 Si1 N2 116.4(11) . . ?
N3 Si1 N1 114.2(11) . . ?
N2 Si1 N1 71.8(10) . . ?
N3 Si1 C4 125.8(10) . . ?
N2 Si1 C4 35.5(9) . . ?
N1 Si1 C4 36.7(9) . . ?
N3 Si1 Cu1 124.1(7) . . ?
N2 Si1 Cu1 109.0(9) . . ?
N1 Si1 Cu1 109.5(7) . . ?
C4 Si1 Cu1 110.1(7) . . ?
N3 Si2 C12 113.6(13) . . ?
N3 Si2 C1 112.5(10) . . ?
C12 Si2 C1 106.1(14) . . ?
N3 Si2 C26 108.8(15) . . ?
C12 Si2 C26 108.8(16) . . ?
C1 Si2 C26 106.6(14) . . ?
N3 Si3 C16 108.4(14) . . ?
N3 Si3 C14 113.5(15) . . ?
C16 Si3 C14 110.6(17) . . ?
N3 Si3 C25 109.9(15) . . ?
C16 Si3 C25 109.3(17) . . ?
C14 Si3 C25 105.0(17) . . ?
Si1 N3 Si2 126.1(11) . . ?
Si1 N3 Si3 114.4(11) . . ?
Si2 N3 Si3 119.5(11) . . ?
C4 N1 C19 130(2) . . ?
C4 N1 Si1 88.9(18) . . ?
C19 N1 Si1 135.1(18) . . ?
C4 N2 C10 134(2) . . ?
C4 N2 Si1 90.5(18) . . ?
C10 N2 Si1 135.6(19) . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_354B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1896666'
loop_
_audit_author_name
_audit_author_address
'shabana khan'
;IISER Pune
India
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-11-28 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            'C49 H79 Cl2 Cu F6 N5 Sb Si3'
_chemical_formula_weight         1192.63

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'
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'
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                   21.510(7)
_cell_length_b                   12.624(4)
_cell_length_c                   21.590(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.299(9)
_cell_angle_gamma                90
_cell_volume                     5827(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9756
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   0.7038
_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    1.037
_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            109049
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.147
_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             10536
_reflns_number_gt                8198
_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)+(0.0622P)²+21.1657P] 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         10536
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.058
_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 0.53486(2) 0.32688(3) 0.25463(2) 0.04845(14) Uani 1 1 d . . . . .
Cu1 Cu 0.70905(2) 0.79196(4) 0.47889(2) 0.01708(13) Uani 1 1 d . . . . .
Si1 Si 0.75459(5) 0.92807(9) 0.53578(5) 0.0172(2) Uani 1 1 d . . . . .
Si3 Si 0.76817(6) 1.04592(10) 0.66336(5) 0.0288(3) Uani 1 1 d . . . . .
Si2 Si 0.68993(6) 0.84372(10) 0.63721(6) 0.0292(3) Uani 1 1 d . . . . .
Cl06 Cl 0.42233(11) -0.05687(15) 0.17044(9) 0.0867(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47650(12) 0.0944(3) 0.08959(11) 0.1538(16) Uani 1 1 d . . . . .
N5 N 0.63416(15) 0.6860(3) 0.37239(15) 0.0192(7) Uani 1 1 d . . . . .
N2 N 0.75687(15) 1.0544(3) 0.49375(15) 0.0182(7) Uani 1 1 d . . . . .
N1 N 0.83633(15) 0.9595(3) 0.52545(15) 0.0185(7) Uani 1 1 d . . . . .
N3 N 0.73879(17) 0.9450(3) 0.61212(15) 0.0227(8) Uani 1 1 d . . . . .
N4 N 0.66673(15) 0.5729(3) 0.44227(15) 0.0178(7) Uani 1 1 d . . . . .
C00D C 0.81811(19) 1.0414(3) 0.48832(18) 0.0190(8) Uani 1 1 d . . . . .
C00E C 0.66857(18) 0.6782(3) 0.42938(18) 0.0166(8) Uani 1 1 d . . . . .
C00F C 0.85718(19) 1.1052(3) 0.4491(2) 0.0220(9) Uani 1 1 d . . . . .
C00G C 0.6645(2) 0.4790(3) 0.54102(19) 0.0222(9) Uani 1 1 d . . . . .
C00H C 0.62788(19) 0.7805(3) 0.33449(18) 0.0201(9) Uani 1 1 d . . . . .
C00I C 0.7652(2) 0.5145(3) 0.50025(19) 0.0210(9) Uani 1 1 d . . . . .
C00J C 0.67720(19) 0.8058(3) 0.29961(18) 0.0209(9) Uani 1 1 d . . . . .
C00K C 0.6117(2) 0.5886(3) 0.3512(2) 0.0259(10) Uani 1 1 d . . . . .
H00K H 0.5872 0.5750 0.3139 0.031 Uiso 1 1 calc R U . . .
C00L C 0.69964(18) 0.5220(3) 0.49638(18) 0.0170(8) Uani 1 1 d . . . . .
C00M C 0.70829(19) 1.1167(3) 0.45495(19) 0.0220(9) Uani 1 1 d . . . . .
C00N C 0.8848(2) 1.1987(4) 0.4720(2) 0.0314(11) Uani 1 1 d . . . . .
H00N H 0.8801 1.2201 0.5125 0.038 Uiso 1 1 calc R U . . .
C00O C 0.5727(2) 0.8389(4) 0.3317(2) 0.0263(10) Uani 1 1 d . . . . .
C00P C 0.5679(2) 0.9271(4) 0.2925(2) 0.0308(11) Uani 1 1 d . . . . .
H00P H 0.5317 0.9682 0.2896 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.6972(2) 0.4274(4) 0.5918(2) 0.0280(10) Uani 1 1 d . . . . .
H00Q H 0.6753 0.3971 0.6222 0.034 Uiso 1 1 calc R U . . .
C00R C 0.6696(2) 0.8949(4) 0.2614(2) 0.0271(10) Uani 1 1 d . . . . .
H00R H 0.7015 0.9146 0.2379 0.033 Uiso 1 1 calc R U . . .
C00S C 0.80219(19) 0.5585(3) 0.4499(2) 0.0232(9) Uani 1 1 d . . . . .
H00S H 0.7854 0.6289 0.4386 0.028 Uiso 1 1 calc R U . . .
C00T C 0.6319(2) 0.5172(3) 0.39491(19) 0.0235(9) Uani 1 1 d . . . . .
H00T H 0.6242 0.4448 0.3937 0.028 Uiso 1 1 calc R U . . .
C00U C 0.89778(19) 0.9050(3) 0.5378(2) 0.0236(9) Uani 1 1 d . . . . .
C00V C 0.7615(2) 0.4210(4) 0.5974(2) 0.0296(10) Uani 1 1 d . . . . .
H00V H 0.7826 0.3872 0.6318 0.035 Uiso 1 1 calc R U . . .
C00W C 0.73704(19) 0.7418(4) 0.30357(19) 0.0242(9) Uani 1 1 d . . . . .
H00W H 0.7305 0.6771 0.3270 0.029 Uiso 1 1 calc R U . . .
C00X C 0.8657(2) 1.0729(4) 0.3890(2) 0.0281(10) Uani 1 1 d . . . . .
H00X H 0.8484 1.0093 0.3735 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.6156(2) 0.9545(4) 0.2580(2) 0.0305(11) Uani 1 1 d . . . . .
H00Y H 0.6114 1.0136 0.2321 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.7951(2) 0.4641(3) 0.5525(2) 0.0260(10) Uani 1 1 d . . . . .
H00Z H 0.8385 0.4593 0.5574 0.031 Uiso 1 1 calc R U . . .
C010 C 0.8881(2) 0.8200(4) 0.5861(2) 0.0327(11) Uani 1 1 d . . . . .
H01A H 0.8752 0.8527 0.6228 0.049 Uiso 1 1 calc R U . . .
H01B H 0.9265 0.7823 0.5968 0.049 Uiso 1 1 calc R U . . .
H01C H 0.8563 0.7714 0.5692 0.049 Uiso 1 1 calc R U . . .
C011 C 0.7276(2) 1.2314(4) 0.4466(2) 0.0335(11) Uani 1 1 d . . . . .
H01D H 0.7405 1.2622 0.4866 0.050 Uiso 1 1 calc R U . . .
H01E H 0.6929 1.2705 0.4264 0.050 Uiso 1 1 calc R U . . .
H01F H 0.7618 1.2338 0.4214 0.050 Uiso 1 1 calc R U . . .
C012 C 0.9152(2) 0.8522(4) 0.4787(2) 0.0289(10) Uani 1 1 d . . . . .
H01G H 0.8808 0.8098 0.4607 0.043 Uiso 1 1 calc R U . . .
H01H H 0.9512 0.8079 0.4886 0.043 Uiso 1 1 calc R U . . .
H01I H 0.9246 0.9055 0.4494 0.043 Uiso 1 1 calc R U . . .
C013 C 0.8998(2) 1.1353(4) 0.3520(2) 0.0366(12) Uani 1 1 d . . . . .
H013 H 0.9050 1.1140 0.3116 0.044 Uiso 1 1 calc R U . . .
C014 C 0.6508(2) 1.1140(4) 0.4911(2) 0.0387(12) Uani 1 1 d . . . . .
H01J H 0.6396 1.0417 0.4982 0.058 Uiso 1 1 calc R U . . .
H01K H 0.6165 1.1492 0.4673 0.058 Uiso 1 1 calc R U . . .
H01L H 0.6604 1.1493 0.5303 0.058 Uiso 1 1 calc R U . . .
C015 C 0.6926(2) 1.0630(4) 0.3922(2) 0.0300(10) Uani 1 1 d . . . . .
H42 H 0.7290 1.0621 0.3702 0.045 Uiso 1 1 calc R U . . .
H01N H 0.6597 1.1015 0.3683 0.045 Uiso 1 1 calc R U . . .
H01O H 0.6791 0.9917 0.3984 0.045 Uiso 1 1 calc R U . . .
C016 C 0.5933(2) 0.4842(4) 0.5360(2) 0.0289(10) Uani 1 1 d . . . . .
H016 H 0.5792 0.5338 0.5024 0.035 Uiso 1 1 calc R U . . .
C017 C 0.7906(2) 0.8034(4) 0.3395(2) 0.0332(11) Uani 1 1 d . . . . .
H01P H 0.7979 0.8676 0.3175 0.050 Uiso 1 1 calc R U . . .
H01Q H 0.8278 0.7609 0.3432 0.050 Uiso 1 1 calc R U . . .
H01R H 0.7797 0.8205 0.3803 0.050 Uiso 1 1 calc R U . . .
C018 C 0.8172(2) 1.1456(4) 0.6275(2) 0.0349(11) Uani 1 1 d . . . . .
H01S H 0.8526 1.1109 0.6129 0.052 Uiso 1 1 calc R U . . .
H01T H 0.8316 1.1980 0.6580 0.052 Uiso 1 1 calc R U . . .
H01U H 0.7928 1.1792 0.5931 0.052 Uiso 1 1 calc R U . . .
C019 C 0.9261(2) 1.2291(4) 0.3751(3) 0.0405(13) Uani 1 1 d . . . . .
H019 H 0.9486 1.2712 0.3501 0.049 Uiso 1 1 calc R U . . .
C01A C 0.9192(2) 1.2605(4) 0.4350(3) 0.0388(12) Uani 1 1 d . . . . .
H01V H 0.9376 1.3231 0.4506 0.047 Uiso 1 1 calc R U . . .
C01B C 0.7939(2) 0.4892(4) 0.3911(2) 0.0320(11) Uani 1 1 d . . . . .
H01W H 0.8101 0.4196 0.4008 0.048 Uiso 1 1 calc R U . . .
H29 H 0.8160 0.5204 0.3594 0.048 Uiso 1 1 calc R U . . .
H14 H 0.7502 0.4842 0.3763 0.048 Uiso 1 1 calc R U . . .
F5 F 0.5717(2) 0.2036(3) 0.2339(3) 0.115(2) Uani 1 1 d . . . . .
C01D C 0.9486(2) 0.9818(4) 0.5643(2) 0.0350(11) Uani 1 1 d . . . . .
H28 H 0.9524 1.0381 0.5350 0.053 Uiso 1 1 calc R U . . .
H13 H 0.9877 0.9448 0.5717 0.053 Uiso 1 1 calc R U . . .
H41 H 0.9377 1.0107 0.6027 0.053 Uiso 1 1 calc R U . . .
C01E C 0.5190(2) 0.8077(4) 0.3676(3) 0.0417(13) Uani 1 1 d . . . . .
H27 H 0.5338 0.7505 0.3962 0.050 Uiso 1 1 calc R U . . .
C01F C 0.8715(2) 0.5708(4) 0.4702(3) 0.0355(11) Uani 1 1 d . . . . .
H26 H 0.8774 0.6116 0.5079 0.053 Uiso 1 1 calc R U . . .
H12 H 0.8910 0.6064 0.4381 0.053 Uiso 1 1 calc R U . . .
H40 H 0.8900 0.5021 0.4774 0.053 Uiso 1 1 calc R U . . .
C01G C 0.5698(2) 0.5246(4) 0.5958(2) 0.0414(13) Uani 1 1 d . . . . .
H25 H 0.5822 0.4762 0.6292 0.062 Uiso 1 1 calc R U . . .
H11 H 0.5251 0.5298 0.5899 0.062 Uiso 1 1 calc R U . . .
H39 H 0.5875 0.5931 0.6058 0.062 Uiso 1 1 calc R U . . .
C01H C 0.5654(2) 0.3756(4) 0.5183(2) 0.0396(12) Uani 1 1 d . . . . .
H24 H 0.5773 0.3547 0.4785 0.059 Uiso 1 1 calc R U . . .
H10 H 0.5206 0.3793 0.5160 0.059 Uiso 1 1 calc R U . . .
H38 H 0.5806 0.3245 0.5492 0.059 Uiso 1 1 calc R U . . .
C01I C 0.7027(3) 1.1257(5) 0.6899(3) 0.0519(15) Uani 1 1 d . . . . .
H23 H 0.6738 1.1447 0.6545 0.078 Uiso 1 1 calc R U . . .
H9 H 0.7192 1.1888 0.7104 0.078 Uiso 1 1 calc R U . . .
H37 H 0.6814 1.0846 0.7184 0.078 Uiso 1 1 calc R U . . .
C01J C 0.7547(2) 0.7091(5) 0.2398(2) 0.0432(13) Uani 1 1 d . . . . .
H22 H 0.7208 0.6701 0.2179 0.065 Uiso 1 1 calc R U . . .
H8 H 0.7914 0.6654 0.2450 0.065 Uiso 1 1 calc R U . . .
H36 H 0.7629 0.7712 0.2163 0.065 Uiso 1 1 calc R U . . .
C01K C 0.7303(3) 0.7134(4) 0.6362(2) 0.0380(12) Uani 1 1 d . . . . .
H21 H 0.7368 0.6957 0.5942 0.057 Uiso 1 1 calc R U . . .
H7 H 0.7050 0.6599 0.6527 0.057 Uiso 1 1 calc R U . . .
H35 H 0.7700 0.7175 0.6613 0.057 Uiso 1 1 calc R U . . .
F2 F 0.5002(2) 0.4594(5) 0.2711(4) 0.159(3) Uani 1 1 d . . . . .
F3 F 0.6043(3) 0.4038(4) 0.2454(4) 0.175(4) Uani 1 1 d . . . . .
C01N C 0.6128(2) 0.8401(4) 0.5874(3) 0.0429(13) Uani 1 1 d . . . . .
H20 H 0.5969 0.9108 0.5816 0.064 Uiso 1 1 calc R U . . .
H6 H 0.5838 0.7979 0.6076 0.064 Uiso 1 1 calc R U . . .
H34 H 0.6184 0.8096 0.5477 0.064 Uiso 1 1 calc R U . . .
C01O C 0.8189(3) 0.9885(5) 0.7311(2) 0.0499(15) Uani 1 1 d . . . . .
H19 H 0.7946 0.9411 0.7536 0.075 Uiso 1 1 calc R U . . .
H5 H 0.8351 1.0445 0.7582 0.075 Uiso 1 1 calc R U . . .
H33 H 0.8529 0.9503 0.7163 0.075 Uiso 1 1 calc R U . . .
C01P C 0.6719(3) 0.8637(5) 0.7193(3) 0.0587(18) Uani 1 1 d . . . . .
H18 H 0.7102 0.8732 0.7461 0.088 Uiso 1 1 calc R U . . .
H4 H 0.6502 0.8028 0.7326 0.088 Uiso 1 1 calc R U . . .
H32 H 0.6461 0.9254 0.7214 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.4652(3) 0.7627(7) 0.3216(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.4514 0.8157 0.2914 0.122 Uiso 1 1 calc R U . . .
H3 H 0.4309 0.7425 0.3442 0.122 Uiso 1 1 calc R U . . .
H31 H 0.4798 0.7018 0.3009 0.122 Uiso 1 1 calc R U . . .
C01R C 0.4536(3) 0.0693(6) 0.1615(3) 0.0617(17) Uani 1 1 d . . . . .
H16 H 0.4226 0.1216 0.1700 0.074 Uiso 1 1 calc R U . . .
H2 H 0.4894 0.0784 0.1925 0.074 Uiso 1 1 calc R U . . .
F1 F 0.5605(5) 0.3179(5) 0.3368(3) 0.215(5) Uani 1 1 d . . . . .
C01T C 0.4986(4) 0.8974(6) 0.4061(4) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.5331 0.9201 0.4350 0.148 Uiso 1 1 calc R U . . .
H1 H 0.4650 0.8742 0.4286 0.148 Uiso 1 1 calc R U . . .
H30 H 0.4846 0.9553 0.3793 0.148 Uiso 1 1 calc R U . . .
F6 F 0.4649(4) 0.2563(9) 0.2637(5) 0.280(7) Uani 1 1 d . . . . .
F4 F 0.5074(6) 0.3397(6) 0.1740(3) 0.257(7) 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
Sb1 F6 1.778(5) . ?
Sb1 F4 1.782(6) . ?
Sb1 F1 1.802(6) . ?
Sb1 F3 1.810(5) . ?
Sb1 F5 1.824(4) . ?
Sb1 F2 1.881(5) . ?
Cu1 C00E 1.938(4) . ?
Cu1 Si1 2.2708(13) . ?
Si1 N3 1.732(3) . ?
Si1 N2 1.838(3) . ?
Si1 N1 1.840(3) . ?
Si1 C00D 2.296(4) . ?
Si3 N3 1.759(4) . ?
Si3 C018 1.865(5) . ?
Si3 C01O 1.872(5) . ?
Si3 C01I 1.872(5) . ?
Si2 N3 1.777(4) . ?
Si2 C01K 1.861(5) . ?
Si2 C01P 1.873(5) . ?
Si2 C01N 1.875(6) . ?
Cl06 C01R 1.748(7) . ?
Cl1 C01R 1.710(7) . ?
N5 C00E 1.368(5) . ?
N5 C00K 1.381(5) . ?
N5 C00H 1.444(5) . ?
N2 C00D 1.345(5) . ?
N2 C00M 1.489(5) . ?
N1 C00D 1.340(5) . ?
N1 C00U 1.488(5) . ?
N4 C00E 1.361(5) . ?
N4 C00T 1.390(5) . ?
N4 C00L 1.448(5) . ?
C00D C00F 1.493(6) . ?
C00F C00N 1.388(6) . ?
C00F C00X 1.391(6) . ?
C00G C00Q 1.397(6) . ?
C00G C00L 1.399(6) . ?
C00G C016 1.524(6) . ?
C00H C00O 1.393(6) . ?
C00H C00J 1.404(6) . ?
C00I C00Z 1.390(6) . ?
C00I C00L 1.406(6) . ?
C00I C00S 1.521(6) . ?
C00J C00R 1.394(6) . ?
C00J C00W 1.514(6) . ?
C00K C00T 1.341(6) . ?
C00K H00K 0.9300 . ?
C00M C015 1.519(6) . ?
C00M C011 1.523(6) . ?
C00M C014 1.532(6) . ?
C00N C01A 1.388(7) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.396(6) . ?
C00O C01E 1.513(6) . ?
C00P C00Y 1.377(6) . ?
C00P H00P 0.9300 . ?
C00Q C00V 1.379(7) . ?
C00Q H00Q 0.9300 . ?
C00R C00Y 1.378(7) . ?
C00R H00R 0.9300 . ?
C00S C01F 1.514(6) . ?
C00S C01B 1.538(6) . ?
C00S H00S 0.9800 . ?
C00T H00T 0.9300 . ?
C00U C012 1.523(6) . ?
C00U C01D 1.524(6) . ?
C00U C010 1.528(6) . ?
C00V C00Z 1.382(7) . ?
C00V H00V 0.9300 . ?
C00W C01J 1.525(6) . ?
C00W C017 1.529(6) . ?
C00W H00W 0.9800 . ?
C00X C013 1.389(6) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 C019 1.382(8) . ?
C013 H013 0.9300 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C015 H42 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 C01G 1.525(6) . ?
C016 C01H 1.529(7) . ?
C016 H016 0.9800 . ?
C017 H01P 0.9600 . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C018 H01S 0.9600 . ?
C018 H01T 0.9600 . ?
C018 H01U 0.9600 . ?
C019 C01A 1.375(8) . ?
C019 H019 0.9300 . ?
C01A H01V 0.9300 . ?
C01B H01W 0.9600 . ?
C01B H29 0.9600 . ?
C01B H14 0.9600 . ?
C01D H28 0.9600 . ?
C01D H13 0.9600 . ?
C01D H41 0.9600 . ?
C01E C01T 1.498(9) . ?
C01E C01Q 1.549(9) . ?
C01E H27 0.9800 . ?
C01F H26 0.9600 . ?
C01F H12 0.9600 . ?
C01F H40 0.9600 . ?
C01G H25 0.9600 . ?
C01G H11 0.9600 . ?
C01G H39 0.9600 . ?
C01H H24 0.9600 . ?
C01H H10 0.9600 . ?
C01H H38 0.9600 . ?
C01I H23 0.9600 . ?
C01I H9 0.9600 . ?
C01I H37 0.9600 . ?
C01J H22 0.9600 . ?
C01J H8 0.9600 . ?
C01J H36 0.9600 . ?
C01K H21 0.9600 . ?
C01K H7 0.9600 . ?
C01K H35 0.9600 . ?
C01N H20 0.9600 . ?
C01N H6 0.9600 . ?
C01N H34 0.9600 . ?
C01O H19 0.9600 . ?
C01O H5 0.9600 . ?
C01O H33 0.9600 . ?
C01P H18 0.9600 . ?
C01P H4 0.9600 . ?
C01P H32 0.9600 . ?
C01Q H17 0.9600 . ?
C01Q H3 0.9600 . ?
C01Q H31 0.9600 . ?
C01R H16 0.9700 . ?
C01R H2 0.9700 . ?
C01T H15 0.9600 . ?
C01T H1 0.9600 . ?
C01T H30 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
F6 Sb1 F4 87.7(6) . . ?
F6 Sb1 F1 91.8(5) . . ?
F4 Sb1 F1 177.7(4) . . ?
F6 Sb1 F3 177.6(4) . . ?
F4 Sb1 F3 91.9(5) . . ?
F1 Sb1 F3 88.5(4) . . ?
F6 Sb1 F5 89.7(4) . . ?
F4 Sb1 F5 86.8(3) . . ?
F1 Sb1 F5 95.4(4) . . ?
F3 Sb1 F5 92.6(2) . . ?
F6 Sb1 F2 93.9(4) . . ?
F4 Sb1 F2 90.4(3) . . ?
F1 Sb1 F2 87.4(4) . . ?
F3 Sb1 F2 83.8(3) . . ?
F5 Sb1 F2 175.4(3) . . ?
C00E Cu1 Si1 178.55(12) . . ?
N3 Si1 N2 112.41(16) . . ?
N3 Si1 N1 112.25(17) . . ?
N2 Si1 N1 71.05(15) . . ?
N3 Si1 Cu1 119.33(13) . . ?
N2 Si1 Cu1 115.02(12) . . ?
N1 Si1 Cu1 117.33(12) . . ?
N3 Si1 C00D 122.43(16) . . ?
N2 Si1 C00D 35.87(15) . . ?
N1 Si1 C00D 35.70(14) . . ?
Cu1 Si1 C00D 118.22(11) . . ?
N3 Si3 C018 114.09(19) . . ?
N3 Si3 C01O 110.4(2) . . ?
C018 Si3 C01O 106.2(3) . . ?
N3 Si3 C01I 110.6(2) . . ?
C018 Si3 C01I 104.1(3) . . ?
C01O Si3 C01I 111.3(3) . . ?
N3 Si2 C01K 109.9(2) . . ?
N3 Si2 C01P 112.5(2) . . ?
C01K Si2 C01P 106.0(3) . . ?
N3 Si2 C01N 111.0(2) . . ?
C01K Si2 C01N 110.9(3) . . ?
C01P Si2 C01N 106.5(3) . . ?
C00E N5 C00K 111.6(3) . . ?
C00E N5 C00H 125.2(3) . . ?
C00K N5 C00H 122.7(3) . . ?
C00D N2 C00M 130.4(3) . . ?
C00D N2 Si1 90.9(2) . . ?
C00M N2 Si1 132.9(3) . . ?
C00D N1 C00U 131.3(3) . . ?
C00D N1 Si1 91.1(2) . . ?
C00U N1 Si1 136.1(3) . . ?
Si1 N3 Si3 126.4(2) . . ?
Si1 N3 Si2 112.69(19) . . ?
Si3 N3 Si2 120.88(19) . . ?
C00E N4 C00T 111.7(3) . . ?
C00E N4 C00L 125.1(3) . . ?
C00T N4 C00L 123.1(3) . . ?
N1 C00D N2 105.5(3) . . ?
N1 C00D C00F 127.6(4) . . ?
N2 C00D C00F 126.9(4) . . ?
N1 C00D Si1 53.2(2) . . ?
N2 C00D Si1 53.2(2) . . ?
C00F C00D Si1 171.5(3) . . ?
N4 C00E N5 103.3(3) . . ?
N4 C00E Cu1 129.3(3) . . ?
N5 C00E Cu1 127.5(3) . . ?
C00N C00F C00X 119.2(4) . . ?
C00N C00F C00D 120.1(4) . . ?
C00X C00F C00D 120.7(4) . . ?
C00Q C00G C00L 117.3(4) . . ?
C00Q C00G C016 119.5(4) . . ?
C00L C00G C016 123.3(4) . . ?
C00O C00H C00J 123.1(4) . . ?
C00O C00H N5 119.2(4) . . ?
C00J C00H N5 117.6(4) . . ?
C00Z C00I C00L 116.8(4) . . ?
C00Z C00I C00S 121.0(4) . . ?
C00L C00I C00S 122.2(4) . . ?
C00R C00J C00H 117.0(4) . . ?
C00R C00J C00W 120.5(4) . . ?
C00H C00J C00W 122.4(4) . . ?
C00T C00K N5 106.9(4) . . ?
C00T C00K H00K 126.5 . . ?
N5 C00K H00K 126.5 . . ?
C00G C00L C00I 123.2(4) . . ?
C00G C00L N4 118.3(3) . . ?
C00I C00L N4 118.4(3) . . ?
N2 C00M C015 109.9(3) . . ?
N2 C00M C011 112.6(4) . . ?
C015 C00M C011 110.8(4) . . ?
N2 C00M C014 104.9(3) . . ?
C015 C00M C014 109.3(4) . . ?
C011 C00M C014 109.1(4) . . ?
C00F C00N C01A 120.5(5) . . ?
C00F C00N H00N 119.8 . . ?
C01A C00N H00N 119.8 . . ?
C00H C00O C00P 117.1(4) . . ?
C00H C00O C01E 122.3(4) . . ?
C00P C00O C01E 120.6(4) . . ?
C00Y C00P C00O 121.2(4) . . ?
C00Y C00P H00P 119.4 . . ?
C00O C00P H00P 119.4 . . ?
C00V C00Q C00G 120.7(4) . . ?
C00V C00Q H00Q 119.6 . . ?
C00G C00Q H00Q 119.6 . . ?
C00Y C00R C00J 121.0(4) . . ?
C00Y C00R H00R 119.5 . . ?
C00J C00R H00R 119.5 . . ?
C01F C00S C00I 114.0(4) . . ?
C01F C00S C01B 108.6(4) . . ?
C00I C00S C01B 111.1(4) . . ?
C01F C00S H00S 107.7 . . ?
C00I C00S H00S 107.7 . . ?
C01B C00S H00S 107.7 . . ?
C00K C00T N4 106.6(4) . . ?
C00K C00T H00T 126.7 . . ?
N4 C00T H00T 126.7 . . ?
N1 C00U C012 110.3(3) . . ?
N1 C00U C01D 111.1(3) . . ?
C012 C00U C01D 111.1(4) . . ?
N1 C00U C010 105.2(3) . . ?
C012 C00U C010 109.2(4) . . ?
C01D C00U C010 109.7(4) . . ?
C00Q C00V C00Z 120.7(4) . . ?
C00Q C00V H00V 119.6 . . ?
C00Z C00V H00V 119.6 . . ?
C00J C00W C01J 112.8(4) . . ?
C00J C00W C017 110.2(4) . . ?
C01J C00W C017 110.3(4) . . ?
C00J C00W H00W 107.8 . . ?
C01J C00W H00W 107.8 . . ?
C017 C00W H00W 107.8 . . ?
C013 C00X C00F 120.1(4) . . ?
C013 C00X H00X 119.9 . . ?
C00F C00X H00X 119.9 . . ?
C00P C00Y C00R 120.5(4) . . ?
C00P C00Y H00Y 119.7 . . ?
C00R C00Y H00Y 119.7 . . ?
C00V C00Z C00I 121.3(4) . . ?
C00V C00Z H00Z 119.4 . . ?
C00I C00Z H00Z 119.4 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H01D 109.5 . . ?
C00M C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00M C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00U C012 H01G 109.5 . . ?
C00U C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00U C012 H01I 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C019 C013 C00X 120.0(5) . . ?
C019 C013 H013 120.0 . . ?
C00X C013 H013 120.0 . . ?
C00M C014 H01J 109.5 . . ?
C00M C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00M C014 H01L 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00M C015 H42 109.5 . . ?
C00M C015 H01N 109.5 . . ?
H42 C015 H01N 109.5 . . ?
C00M C015 H01O 109.5 . . ?
H42 C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00G C016 C01G 112.1(4) . . ?
C00G C016 C01H 110.1(4) . . ?
C01G C016 C01H 110.7(4) . . ?
C00G C016 H016 107.9 . . ?
C01G C016 H016 107.9 . . ?
C01H C016 H016 107.9 . . ?
C00W C017 H01P 109.5 . . ?
C00W C017 H01Q 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
C00W C017 H01R 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
Si3 C018 H01S 109.5 . . ?
Si3 C018 H01T 109.5 . . ?
H01S C018 H01T 109.5 . . ?
Si3 C018 H01U 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C01A C019 C013 120.3(4) . . ?
C01A C019 H019 119.8 . . ?
C013 C019 H019 119.8 . . ?
C019 C01A C00N 119.9(5) . . ?
C019 C01A H01V 120.1 . . ?
C00N C01A H01V 120.1 . . ?
C00S C01B H01W 109.5 . . ?
C00S C01B H29 109.5 . . ?
H01W C01B H29 109.5 . . ?
C00S C01B H14 109.5 . . ?
H01W C01B H14 109.5 . . ?
H29 C01B H14 109.5 . . ?
C00U C01D H28 109.5 . . ?
C00U C01D H13 109.5 . . ?
H28 C01D H13 109.5 . . ?
C00U C01D H41 109.5 . . ?
H28 C01D H41 109.5 . . ?
H13 C01D H41 109.5 . . ?
C01T C01E C00O 112.0(5) . . ?
C01T C01E C01Q 112.9(6) . . ?
C00O C01E C01Q 109.0(5) . . ?
C01T C01E H27 107.6 . . ?
C00O C01E H27 107.6 . . ?
C01Q C01E H27 107.6 . . ?
C00S C01F H26 109.5 . . ?
C00S C01F H12 109.5 . . ?
H26 C01F H12 109.5 . . ?
C00S C01F H40 109.5 . . ?
H26 C01F H40 109.5 . . ?
H12 C01F H40 109.5 . . ?
C016 C01G H25 109.5 . . ?
C016 C01G H11 109.5 . . ?
H25 C01G H11 109.5 . . ?
C016 C01G H39 109.5 . . ?
H25 C01G H39 109.5 . . ?
H11 C01G H39 109.5 . . ?
C016 C01H H24 109.5 . . ?
C016 C01H H10 109.5 . . ?
H24 C01H H10 109.5 . . ?
C016 C01H H38 109.5 . . ?
H24 C01H H38 109.5 . . ?
H10 C01H H38 109.5 . . ?
Si3 C01I H23 109.5 . . ?
Si3 C01I H9 109.5 . . ?
H23 C01I H9 109.5 . . ?
Si3 C01I H37 109.5 . . ?
H23 C01I H37 109.5 . . ?
H9 C01I H37 109.5 . . ?
C00W C01J H22 109.5 . . ?
C00W C01J H8 109.5 . . ?
H22 C01J H8 109.5 . . ?
C00W C01J H36 109.5 . . ?
H22 C01J H36 109.5 . . ?
H8 C01J H36 109.5 . . ?
Si2 C01K H21 109.5 . . ?
Si2 C01K H7 109.5 . . ?
H21 C01K H7 109.5 . . ?
Si2 C01K H35 109.5 . . ?
H21 C01K H35 109.5 . . ?
H7 C01K H35 109.5 . . ?
Si2 C01N H20 109.5 . . ?
Si2 C01N H6 109.5 . . ?
H20 C01N H6 109.5 . . ?
Si2 C01N H34 109.5 . . ?
H20 C01N H34 109.5 . . ?
H6 C01N H34 109.5 . . ?
Si3 C01O H19 109.5 . . ?
Si3 C01O H5 109.5 . . ?
H19 C01O H5 109.5 . . ?
Si3 C01O H33 109.5 . . ?
H19 C01O H33 109.5 . . ?
H5 C01O H33 109.5 . . ?
Si2 C01P H18 109.5 . . ?
Si2 C01P H4 109.5 . . ?
H18 C01P H4 109.5 . . ?
Si2 C01P H32 109.5 . . ?
H18 C01P H32 109.5 . . ?
H4 C01P H32 109.5 . . ?
C01E C01Q H17 109.5 . . ?
C01E C01Q H3 109.5 . . ?
H17 C01Q H3 109.5 . . ?
C01E C01Q H31 109.5 . . ?
H17 C01Q H31 109.5 . . ?
H3 C01Q H31 109.5 . . ?
Cl1 C01R Cl06 114.9(4) . . ?
Cl1 C01R H16 108.5 . . ?
Cl06 C01R H16 108.5 . . ?
Cl1 C01R H2 108.5 . . ?
Cl06 C01R H2 108.5 . . ?
H16 C01R H2 107.5 . . ?
C01E C01T H15 109.5 . . ?
C01E C01T H1 109.5 . . ?
H15 C01T H1 109.5 . . ?
C01E C01T H30 109.5 . . ?
H15 C01T H30 109.5 . . ?
H1 C01T H30 109.5 . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.138

