# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1441382'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H112 Cu6 F18 Ge3 N32'
_chemical_formula_weight         3423.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'

_cell_length_a                   21.2111(8)
_cell_length_b                   21.2111(8)
_cell_length_c                   21.2111(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9543.1(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.596
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.905
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52384
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         50.518
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.595
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.595
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.595
_reflns_number_total             1867
_reflns_number_gt                1670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         1867
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1513
_refine_ls_wR_factor_ref         0.4511
_refine_ls_wR_factor_gt          0.4423
_refine_ls_goodness_of_fit_ref   2.098
_refine_ls_restrained_S_all      2.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.68779(11) 0.0000 0.0635(13) Uani 1 4 d S T P . .
Ge1 Ge 0.5000 0.5000 0.0000 0.0814(14) Uani 1 8 d S T P . .
F1 F 0.5000 0.5818(4) 0.0000 0.065(3) Uani 1 4 d S T P . .
F2 F 0.5555(6) 0.5000 0.0572(4) 0.122(4) Uani 1 2 d S T P . .
N1 N 0.5667(2) 0.6953(3) 0.0645(2) 0.064(2) Uani 1 1 d G . . . .
C2 C 0.5835(3) 0.7562(2) 0.0820(3) 0.121(5) Uani 1 1 d G . . . .
H2 H 0.5658 0.7913 0.0605 0.145 Uiso 1 1 calc R U . . .
C3 C 0.6260(3) 0.7657(2) 0.1310(3) 0.098(4) Uani 1 1 d G . . . .
H3 H 0.6374 0.8073 0.1430 0.118 Uiso 1 1 calc R U . . .
C4 C 0.6518(3) 0.7143(3) 0.1624(2) 0.087(3) Uani 1 1 d G . . . .
C5 C 0.6351(3) 0.6534(2) 0.1449(3) 0.087(3) Uani 1 1 d G . . . .
H5 H 0.6527 0.6183 0.1664 0.105 Uiso 1 1 calc R U . . .
C6 C 0.5925(3) 0.6439(2) 0.0959(3) 0.089(3) Uani 1 1 d G . . . .
H6 H 0.5811 0.6023 0.0840 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6933(4) 0.7250(4) 0.2164(4) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.7441(5) 0.6816(4) 0.2293(4) 0.085(3) Uani 0.6667 1 d . . P . 1
H8 H 0.7488 0.6446 0.2045 0.102 Uiso 0.6667 1 calc R U P . 1
N8 N 0.7441(5) 0.6816(4) 0.2293(4) 0.085(3) Uani 0.3333 1 d . . P . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.975(4) . ?
Cu1 N1 1.975(4) 12_655 ?
Cu1 N1 1.975(4) 23_655 ?
Cu1 N1 1.975(4) 22 ?
Cu1 F1 2.248(10) . ?
Ge1 F2 1.692(8) . ?
Ge1 F2 1.692(8) 13_665 ?
Ge1 F2 1.692(8) 22 ?
Ge1 F2 1.692(8) 10_665 ?
Ge1 F1 1.736(9) 13_665 ?
Ge1 F1 1.736(9) . ?
F2 F2 2.36(2) 10_665 ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.461(10) . ?
C5 C6 1.3900 . ?
C7 C8 1.443(11) . ?
C7 N8 1.307(12) 9_566 ?
C7 C8 1.307(12) 9_566 ?
C8 C7 1.307(12) 8_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 170.7(4) . 12_655 ?
N1 Cu1 N1 91.6(3) . 23_655 ?
N1 Cu1 N1 87.7(3) 12_655 23_655 ?
N1 Cu1 N1 87.7(3) . 22 ?
N1 Cu1 N1 91.6(3) 12_655 22 ?
N1 Cu1 N1 170.7(4) 23_655 22 ?
N1 Cu1 F1 94.63(19) . . ?
N1 Cu1 F1 94.63(19) 12_655 . ?
N1 Cu1 F1 94.63(19) 23_655 . ?
N1 Cu1 F1 94.63(19) 22 . ?
F2 Ge1 F2 180.0 . 13_665 ?
F2 Ge1 F2 91.7(9) . 22 ?
F2 Ge1 F2 88.3(9) 13_665 22 ?
F2 Ge1 F2 88.3(9) . 10_665 ?
F2 Ge1 F2 91.7(9) 13_665 10_665 ?
F2 Ge1 F2 180.0(6) 22 10_665 ?
F2 Ge1 F1 90.0 . 13_665 ?
F2 Ge1 F1 90.0 13_665 13_665 ?
F2 Ge1 F1 90.0 22 13_665 ?
F2 Ge1 F1 90.0 10_665 13_665 ?
F2 Ge1 F1 90.0 . . ?
F2 Ge1 F1 90.0 13_665 . ?
F2 Ge1 F1 90.0 22 . ?
F2 Ge1 F1 90.0 10_665 . ?
F1 Ge1 F1 180.0 13_665 . ?
Ge1 F1 Cu1 180.0 . . ?
Ge1 F2 F2 45.9(4) . 10_665 ?
C2 N1 C6 120.0 . . ?
C2 N1 Cu1 116.3(3) . . ?
C6 N1 Cu1 123.4(3) . . ?
N1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 120.5(5) . . ?
C3 C4 C7 119.4(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 N1 120.0 . . ?
C8 C7 C8 119.6(9) . 9_566 ?
C8 C7 C4 120.0(8) . . ?
N8 C7 C4 120.2(7) 9_566 . ?
C8 C7 C4 120.2(7) 9_566 . ?
C7 C8 C7 120.0(9) . 8_656 ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.120

_shelxl_version_number           2014-3



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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1441383'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H112 Cu6 F18 N32 Si3'
_chemical_formula_weight         3290.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'

_cell_length_a                   21.1882(4)
_cell_length_b                   21.1882(4)
_cell_length_c                   21.1882(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9512.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    364
_cell_measurement_theta_min      3
_cell_measurement_theta_max      40

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.574
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37996
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         50.670
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.594
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.594
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.594
_reflns_number_total             1866
_reflns_number_gt                1498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         1866
_refine_ls_number_parameters     78
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.1719
_refine_ls_wR_factor_ref         0.4091
_refine_ls_wR_factor_gt          0.4021
_refine_ls_goodness_of_fit_ref   2.772
_refine_ls_restrained_S_all      2.769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.68697(13) 0.0000 0.0690(14) Uani 1 4 d S T P . .
Si1 Si 0.5000 0.5000 0.0000 0.053(2) Uani 1 8 d S T P . .
F1 F 0.5000 0.5794(4) 0.0000 0.064(3) Uani 1 4 d S T P . .
F2 F 0.5440(5) 0.5000 0.0617(4) 0.141(4) Uani 1 2 d S T P . .
N1 N 0.5660(3) 0.6936(4) 0.0666(2) 0.087(3) Uani 1 1 d G . . . .
C2 C 0.5830(3) 0.7543(3) 0.0849(3) 0.108(4) Uani 1 1 d G U . . .
H2 H 0.5651 0.7891 0.0649 0.130 Uiso 1 1 calc R U . . .
C3 C 0.6267(4) 0.7630(2) 0.1330(4) 0.143(6) Uani 1 1 d G U . . .
H3 H 0.6380 0.8036 0.1453 0.171 Uiso 1 1 calc R U . . .
C4 C 0.6533(3) 0.7111(3) 0.1629(3) 0.068(3) Uani 1 1 d G U . . .
C5 C 0.6364(3) 0.6504(3) 0.1446(3) 0.078(3) Uani 1 1 d G U . . .
H5 H 0.6542 0.6156 0.1646 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5927(3) 0.6417(3) 0.0964(3) 0.120(5) Uani 1 1 d G . . . .
H6 H 0.5814 0.6011 0.0842 0.144 Uiso 1 1 calc R U . . .
C7 C 0.6898(4) 0.7211(4) 0.2138(5) 0.068(3) Uani 1 1 d D . . . .
C8 C 0.7396(4) 0.6813(4) 0.2291(4) 0.072(3) Uani 0.6667 1 d D . P . 1
H8 H 0.7437 0.6451 0.2046 0.087 Uiso 0.6667 1 calc R U P . 1
N8 N 0.7396(4) 0.6813(4) 0.2291(4) 0.072(3) Uani 0.3333 1 d . . P . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.991(4) . ?
Cu1 N1 1.991(4) 12_655 ?
Cu1 N1 1.991(4) 23_655 ?
Cu1 N1 1.991(4) 22 ?
Cu1 F1 2.278(9) . ?
Si1 F2 1.606(8) . ?
Si1 F2 1.606(8) 13_665 ?
Si1 F2 1.606(8) 22 ?
Si1 F2 1.606(8) 10_665 ?
Si1 F1 1.683(8) 13_665 ?
Si1 F1 1.683(8) . ?
F2 F2 1.86(2) 10_665 ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C7 1.342(10) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.3891(10) . ?
C7 N8 1.457(11) 9_566 ?
C7 C8 1.457(11) 9_566 ?
C8 C7 1.458(11) 8_656 ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 171.9(5) . 12_655 ?
N1 Cu1 N1 89.3(3) . 23_655 ?
N1 Cu1 N1 90.2(3) 12_655 23_655 ?
N1 Cu1 N1 90.2(3) . 22 ?
N1 Cu1 N1 89.3(3) 12_655 22 ?
N1 Cu1 N1 171.9(5) 23_655 22 ?
N1 Cu1 F1 94.1(3) . . ?
N1 Cu1 F1 94.1(3) 12_655 . ?
N1 Cu1 F1 94.1(3) 23_655 . ?
N1 Cu1 F1 94.1(3) 22 . ?
F2 Si1 F2 180.0 . 13_665 ?
F2 Si1 F2 109.0(9) . 22 ?
F2 Si1 F2 71.0(9) 13_665 22 ?
F2 Si1 F2 71.0(9) . 10_665 ?
F2 Si1 F2 109.0(9) 13_665 10_665 ?
F2 Si1 F2 180.0(6) 22 10_665 ?
F2 Si1 F1 90.0 . 13_665 ?
F2 Si1 F1 90.0 13_665 13_665 ?
F2 Si1 F1 90.0 22 13_665 ?
F2 Si1 F1 90.0 10_665 13_665 ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 13_665 . ?
F2 Si1 F1 90.0 22 . ?
F2 Si1 F1 90.0 10_665 . ?
F1 Si1 F1 180.0 13_665 . ?
Si1 F1 Cu1 180.0 . . ?
Si1 F2 F2 54.5(4) . 10_665 ?
C2 N1 C6 120.0 . . ?
C2 N1 Cu1 116.4(4) . . ?
C6 N1 Cu1 123.5(4) . . ?
C3 C2 N1 120.0 . . ?
C3 C2 H2 120.0 . . ?
N1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 121.3(6) . . ?
C3 C4 C7 118.3(6) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 N1 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C6 H6 120.0 . . ?
C8 C7 C8 112.0(10) . 9_566 ?
C8 C7 C4 121.9(8) . . ?
N8 C7 C4 126.0(9) 9_566 . ?
C8 C7 C4 126.0(9) 9_566 . ?
C7 C8 C7 127.6(10) . 8_656 ?
C7 C8 H8 116.2 . . ?
C7 C8 H8 116.2 8_656 . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.105

_shelxl_version_number           2014-3



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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1441384'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H112 Cu6 F18 N32 Sn3'
_chemical_formula_weight         3562.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'

_cell_length_a                   21.2379(10)
_cell_length_b                   21.2379(10)
_cell_length_c                   21.2379(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9579.3(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    587
_cell_measurement_theta_min      4
_cell_measurement_theta_max      40

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.617
_exptl_crystal_F_000             1782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.167
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23379
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         59.286
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.806
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.806
_reflns_number_total             2542
_reflns_number_gt                1141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         2542
_refine_ls_number_parameters     78
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2349
_refine_ls_R_factor_gt           0.1653
_refine_ls_wR_factor_ref         0.4636
_refine_ls_wR_factor_gt          0.4324
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.6990(3) 0.0000 0.123(2) Uani 1 4 d S T P . .
Sn1 Sn 0.5000 0.5000 0.0000 0.0889(13) Uani 1 8 d S T P . .
F1 F 0.5000 0.5893(10) 0.0000 0.134(6) Uani 1 4 d S T P . .
F2 F 0.5579(14) 0.5000 0.0592(15) 0.331(17) Uani 1 2 d S T P . .
N1 N 0.5660(5) 0.7040(6) 0.0680(5) 0.128(5) Uani 1 1 d G U . . .
C2 C 0.5845(6) 0.7638(5) 0.0873(6) 0.192(9) Uani 1 1 d G U . . .
H2 H 0.5663 0.8000 0.0685 0.231 Uiso 1 1 calc R U . . .
C3 C 0.6298(7) 0.7704(5) 0.1341(7) 0.262(12) Uani 1 1 d G U . . .
H3 H 0.6425 0.8112 0.1473 0.314 Uiso 1 1 calc R U . . .
C4 C 0.6565(5) 0.7174(6) 0.1616(5) 0.105(5) Uani 1 1 d G . . . .
C5 C 0.6379(6) 0.6576(5) 0.1423(5) 0.183(11) Uani 1 1 d G . . . .
H5 H 0.6561 0.6214 0.1611 0.220 Uiso 1 1 calc R U . . .
C6 C 0.5926(6) 0.6510(5) 0.0955(6) 0.212(12) Uani 1 1 d G . . . .
H6 H 0.5799 0.6102 0.0823 0.254 Uiso 1 1 calc R U . . .
C7 C 0.6921(8) 0.7259(10) 0.2203(7) 0.122(6) Uani 1 1 d D . . . .
C8 C 0.7394(11) 0.6818(8) 0.2292(8) 0.152(8) Uani 0.6667 1 d D . P . 1
H8 H 0.7423 0.6453 0.2034 0.183 Uiso 0.6667 1 calc R U P . 1
N8 N 0.7394(11) 0.6818(8) 0.2292(8) 0.152(8) Uani 0.3333 1 d . . P . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.014(8) 12_655 ?
Cu1 N1 2.014(8) 23_655 ?
Cu1 N1 2.014(8) 22 ?
Cu1 N1 2.015(8) . ?
Cu1 F1 2.33(2) . ?
Sn1 F2 1.76(2) . ?
Sn1 F2 1.76(2) 13_665 ?
Sn1 F2 1.76(2) 22 ?
Sn1 F2 1.76(2) 10_665 ?
Sn1 F1 1.90(2) 13_665 ?
Sn1 F1 1.90(2) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C7 1.469(14) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(9) . ?
C7 N8 1.300(15) 9_566 ?
C7 C8 1.300(15) 9_566 ?
C8 C7 1.300(15) 8_656 ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 91.6(7) 12_655 23_655 ?
N1 Cu1 N1 88.1(7) 12_655 22 ?
N1 Cu1 N1 173.9(8) 23_655 22 ?
N1 Cu1 N1 173.9(8) 12_655 . ?
N1 Cu1 N1 88.1(7) 23_655 . ?
N1 Cu1 N1 91.6(7) 22 . ?
N1 Cu1 F1 93.1(4) 12_655 . ?
N1 Cu1 F1 93.1(4) 23_655 . ?
N1 Cu1 F1 93.1(4) 22 . ?
N1 Cu1 F1 93.1(4) . . ?
F2 Sn1 F2 180.0 . 13_665 ?
F2 Sn1 F2 91(2) . 22 ?
F2 Sn1 F2 89(2) 13_665 22 ?
F2 Sn1 F2 89(2) . 10_665 ?
F2 Sn1 F2 91(2) 13_665 10_665 ?
F2 Sn1 F2 180.0(14) 22 10_665 ?
F2 Sn1 F1 90.000(1) . 13_665 ?
F2 Sn1 F1 90.000(1) 13_665 13_665 ?
F2 Sn1 F1 90.000(1) 22 13_665 ?
F2 Sn1 F1 90.000(1) 10_665 13_665 ?
F2 Sn1 F1 90.000(1) . . ?
F2 Sn1 F1 90.000(1) 13_665 . ?
F2 Sn1 F1 90.000(1) 22 . ?
F2 Sn1 F1 90.000(1) 10_665 . ?
F1 Sn1 F1 180.0 13_665 . ?
Sn1 F1 Cu1 180.0 . . ?
C2 N1 C6 120.0 . . ?
C2 N1 Cu1 117.2(7) . . ?
C6 N1 Cu1 122.8(7) . . ?
N1 C2 C3 120.0 . . ?
N1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 120.6(11) . . ?
C3 C4 C7 117.8(12) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N1 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C6 H6 120.0 . . ?
C8 C7 C8 121.9(16) . 9_566 ?
C8 C7 C4 113.9(17) . . ?
N8 C7 C4 124(2) 9_566 . ?
C8 C7 C4 124(2) 9_566 . ?
C7 C8 C7 117.6(15) . 8_656 ?
C7 C8 H8 121.2 . . ?
C7 C8 H8 121.2 8_656 . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3



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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1441385'
_audit_update_record             
;
2015-12-10 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H112 Cu6 F18 N32 Ti3'
_chemical_formula_weight         3349.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'

_cell_length_a                   21.2174(8)
_cell_length_b                   21.2174(8)
_cell_length_c                   21.2174(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9551.6(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.582
_exptl_crystal_F_000             1698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13544
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.945
_diffrn_reflns_theta_max         50.420
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.571
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.571
_reflns_number_total             1796
_reflns_number_gt                892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         1796
_refine_ls_number_parameters     78
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.2601
_refine_ls_R_factor_gt           0.1732
_refine_ls_wR_factor_ref         0.4642
_refine_ls_wR_factor_gt          0.4334
_refine_ls_goodness_of_fit_ref   1.490
_refine_ls_restrained_S_all      1.484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.68697(19) 0.0000 0.085(2) Uani 1 4 d S TU P . .
Ti1 Ti 0.5000 0.5000 0.0000 0.069(2) Uani 1 8 d S TU P . .
F1 F 0.5000 0.5876(7) 0.0000 0.105(5) Uani 1 4 d S TU P . .
F2 F 0.5395(8) 0.5000 0.0661(6) 0.204(10) Uani 1 2 d S TU P . .
N1 N 0.5646(3) 0.6934(4) 0.0680(3) 0.075(3) Uani 1 1 d G U . . .
C2 C 0.5822(4) 0.7542(4) 0.0852(4) 0.114(6) Uani 1 1 d G U . . .
H2 H 0.5644 0.7894 0.0641 0.137 Uiso 1 1 calc R U . . .
C3 C 0.6258(4) 0.7633(4) 0.1332(4) 0.106(5) Uani 1 1 d G U . . .
H3 H 0.6378 0.8048 0.1449 0.127 Uiso 1 1 calc R U . . .
C4 C 0.6519(3) 0.7117(5) 0.1640(3) 0.072(4) Uani 1 1 d G U . . .
C5 C 0.6343(4) 0.6510(4) 0.1468(4) 0.099(5) Uani 1 1 d G U . . .
H5 H 0.6521 0.6157 0.1679 0.119 Uiso 1 1 calc R U . . .
C6 C 0.5907(4) 0.6418(3) 0.0988(4) 0.098(5) Uani 1 1 d G U . . .
H6 H 0.5787 0.6003 0.0870 0.117 Uiso 1 1 calc R U . . .
C7 C 0.6940(6) 0.7240(8) 0.2167(7) 0.093(5) Uani 1 1 d . U . . .
C8 C 0.7389(6) 0.6823(6) 0.2306(7) 0.108(6) Uani 0.6667 1 d . U P . 1
H8 H 0.7402 0.6434 0.2083 0.130 Uiso 0.6667 1 calc R U P . 1
N8 N 0.7389(6) 0.6823(6) 0.2306(7) 0.108(6) Uani 0.3333 1 d . U P . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.995(6) 12_655 ?
Cu1 N1 1.995(6) 23_655 ?
Cu1 N1 1.995(6) 22 ?
Cu1 N1 1.995(6) . ?
Cu1 F1 2.109(15) . ?
Ti1 F2 1.633(12) . ?
Ti1 F2 1.633(12) 13_665 ?
Ti1 F2 1.633(12) 22 ?
Ti1 F2 1.633(12) 10_665 ?
Ti1 F1 1.858(14) 13_665 ?
Ti1 F1 1.858(14) . ?
F2 F2 1.68(3) 10_665 ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.455(14) . ?
C5 C6 1.3900 . ?
C7 C8 1.333(13) . ?
C7 N8 1.371(15) 9_566 ?
C7 C8 1.371(15) 9_566 ?
C8 C7 1.371(15) 8_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 92.6(4) 12_655 23_655 ?
N1 Cu1 N1 86.9(4) 12_655 22 ?
N1 Cu1 N1 172.1(6) 23_655 22 ?
N1 Cu1 N1 172.1(6) 12_655 . ?
N1 Cu1 N1 86.9(4) 23_655 . ?
N1 Cu1 N1 92.6(4) 22 . ?
N1 Cu1 F1 93.9(3) 12_655 . ?
N1 Cu1 F1 93.9(3) 23_655 . ?
N1 Cu1 F1 93.9(3) 22 . ?
N1 Cu1 F1 93.9(3) . . ?
F2 Ti1 F2 180.0 . 13_665 ?
F2 Ti1 F2 118.2(12) . 22 ?
F2 Ti1 F2 61.8(12) 13_665 22 ?
F2 Ti1 F2 61.8(12) . 10_665 ?
F2 Ti1 F2 118.2(12) 13_665 10_665 ?
F2 Ti1 F2 180.0(10) 22 10_665 ?
F2 Ti1 F1 90.0 . 13_665 ?
F2 Ti1 F1 90.0 13_665 13_665 ?
F2 Ti1 F1 90.0 22 13_665 ?
F2 Ti1 F1 90.0 10_665 13_665 ?
F2 Ti1 F1 90.0 . . ?
F2 Ti1 F1 90.0 13_665 . ?
F2 Ti1 F1 90.0 22 . ?
F2 Ti1 F1 90.0 10_665 . ?
F1 Ti1 F1 180.0 13_665 . ?
Ti1 F1 Cu1 180.0 . . ?
Ti1 F2 F2 59.1(6) . 10_665 ?
C2 N1 C6 120.0 . . ?
C2 N1 Cu1 115.9(5) . . ?
C6 N1 Cu1 124.0(5) . . ?
C3 C2 N1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 117.7(9) . . ?
C5 C4 C7 122.1(9) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 N1 120.0 . . ?
C8 C7 C8 116.4(14) . 9_566 ?
C8 C7 C4 119.4(16) . . ?
N8 C7 C4 122.8(13) 9_566 . ?
C8 C7 C4 122.8(13) 9_566 . ?
C7 C8 C7 121.7(14) . 8_656 ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-3



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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1441386'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H112 Cu6 F18 N32 Zr3'
_chemical_formula_weight         3479.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'

_cell_length_a                   21.165(2)
_cell_length_b                   21.165(2)
_cell_length_c                   21.165(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9481(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    238
_cell_measurement_theta_min      4
_cell_measurement_theta_max      40

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4017
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17481
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         40.042
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.348
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.348
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.348
_reflns_number_total             1090
_reflns_number_gt                658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         1090
_refine_ls_number_parameters     80
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.3057
_refine_ls_R_factor_gt           0.2351
_refine_ls_wR_factor_ref         0.5336
_refine_ls_wR_factor_gt          0.5086
_refine_ls_goodness_of_fit_ref   1.861
_refine_ls_restrained_S_all      1.790
_refine_ls_shift/su_max          4.420
_refine_ls_shift/su_mean         0.055

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.6864(3) 0.0000 0.064(4) Uani 1 4 d S TU P . .
Zr1 Zr 0.5000 0.5000 0.0000 0.299(9) Uani 1 8 d S TU P . .
F1 F 0.5000 0.5902(9) 0.0000 0.032(7) Uani 1 4 d S TU P . .
F2 F 0.5408(10) 0.5000 0.0777(12) 0.145(9) Uani 1 2 d S TU P . .
N1 N 0.5689(5) 0.6992(7) 0.0672(5) 0.058(6) Uani 1 1 d G U . . .
C2 C 0.5884(6) 0.7584(6) 0.0879(5) 0.076(9) Uani 1 1 d G U . . .
H2 H 0.5725 0.7954 0.0681 0.091 Uiso 1 1 calc R U . . .
C3 C 0.6311(6) 0.7635(5) 0.1376(6) 0.081(9) Uani 1 1 d DG U . . .
H3 H 0.6444 0.8039 0.1517 0.098 Uiso 1 1 calc R U . . .
C4 C 0.6544(5) 0.7093(6) 0.1665(5) 0.027(7) Uani 1 1 d DG U . . .
C5 C 0.6349(6) 0.6501(5) 0.1458(6) 0.056(8) Uani 1 1 d G U . . .
H5 H 0.6508 0.6131 0.1656 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5922(6) 0.6450(5) 0.0962(6) 0.044(7) Uani 1 1 d G U . . .
H6 H 0.5789 0.6045 0.0821 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6950(8) 0.7239(10) 0.2172(7) 0.055(8) Uani 1 1 d D U . . .
C8 C 0.6848(11) 0.7710(9) 0.2567(7) 0.095(9) Uani 0.6667 1 d D U P A 1
H8 H 0.6487 0.7971 0.2508 0.114 Uiso 0.6667 1 calc R U P A 1
N8 N 0.6848(11) 0.7710(9) 0.2567(7) 0.095(9) Uani 0.3333 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 F1 2.04(2) . ?
Cu1 N1 2.056(9) . ?
Cu1 N1 2.056(9) 12_655 ?
Cu1 N1 2.056(9) 22 ?
Cu1 N1 2.056(9) 23_655 ?
Zr1 F2 1.86(2) 13_665 ?
Zr1 F2 1.86(2) 22 ?
Zr1 F2 1.86(2) 10_665 ?
Zr1 F2 1.86(2) . ?
Zr1 F1 1.908(19) 13_665 ?
Zr1 F1 1.908(19) . ?
F2 F2 1.73(4) 10_665 ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.410(2) . ?
C5 C6 1.3900 . ?
C7 C8 1.32(2) . ?
C7 N8 1.34(2) 8_656 ?
C7 C8 1.34(2) 8_656 ?
C8 C7 1.34(2) 9_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cu1 N1 97.6(5) . . ?
F1 Cu1 N1 97.6(5) . 12_655 ?
N1 Cu1 N1 164.9(9) . 12_655 ?
F1 Cu1 N1 97.6(5) . 22 ?
N1 Cu1 N1 87.6(7) . 22 ?
N1 Cu1 N1 90.4(7) 12_655 22 ?
F1 Cu1 N1 97.6(5) . 23_655 ?
N1 Cu1 N1 90.4(7) . 23_655 ?
N1 Cu1 N1 87.6(7) 12_655 23_655 ?
N1 Cu1 N1 164.8(9) 22 23_655 ?
F2 Zr1 F2 55.4(14) 13_665 22 ?
F2 Zr1 F2 124.6(14) 13_665 10_665 ?
F2 Zr1 F2 180.0 22 10_665 ?
F2 Zr1 F2 180.0(7) 13_665 . ?
F2 Zr1 F2 124.6(14) 22 . ?
F2 Zr1 F2 55.4(14) 10_665 . ?
F2 Zr1 F1 90.000(1) 13_665 13_665 ?
F2 Zr1 F1 90.0 22 13_665 ?
F2 Zr1 F1 90.0 10_665 13_665 ?
F2 Zr1 F1 90.0 . 13_665 ?
F2 Zr1 F1 90.0 13_665 . ?
F2 Zr1 F1 90.000(1) 22 . ?
F2 Zr1 F1 90.0 10_665 . ?
F2 Zr1 F1 90.0 . . ?
F1 Zr1 F1 180.0 13_665 . ?
Zr1 F1 Cu1 180.0 . . ?
F2 F2 Zr1 62.3(7) 10_665 . ?
C2 N1 C6 120.0 . . ?
C2 N1 Cu1 123.1(7) . . ?
C6 N1 Cu1 116.6(7) . . ?
C3 C2 N1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 128.2(11) . . ?
C3 C4 C7 111.8(11) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 N1 120.0 . . ?
C8 C7 C8 118.3(18) . 8_656 ?
C8 C7 C4 123.2(16) . . ?
N8 C7 C4 118.2(17) 8_656 . ?
C8 C7 C4 118.2(17) 8_656 . ?
C7 C8 C7 121.6(19) . 9_566 ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.162

_shelxl_version_number           2014-3



_chemical_properties_physical    Air-sensitive
