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

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

data_SIFSIX-15-Cu-i
_database_code_depnum_ccdc_archive 'CCDC 1524301'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        SIFSIX-15-Cu-i
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 Cu F6 N4 Si'
_chemical_formula_weight         766.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   29.9341(13)
_cell_length_b                   28.0390(13)
_cell_length_c                   7.9233(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6650.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1960
_cell_measurement_theta_min      2
_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    0.765
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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            46517
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         61.445
_diffrn_reflns_theta_full        61.445
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2835
_reflns_number_gt                2416
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.007 -0.017 3627 1097 ' '
2 0.500 0.000 -0.018 127 38 ' '
3 0.000 0.500 0.718 127 38 ' '
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1678P)²+56.9588P] 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         2835
_refine_ls_number_parameters     143
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.2877
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.145
_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 0.17641(4) 0.7500 0.0115(4) Uani 1 4 d S TU P . .
Si1 Si 0.5000 0.17744(9) 0.2500 0.0228(7) Uani 1 4 d S TU P . .
F1 F 0.5000 0.17722(13) 0.4625(5) 0.0248(9) Uani 1 2 d S TU P . .
F2 F 0.5000 0.11778(17) 0.2500 0.0308(14) Uani 1 4 d S TU P . .
F3 F 0.44469(16) 0.1760(2) 0.2500 0.0566(14) Uani 1 2 d S TU P . .
F4 F 0.5000 0.2361(3) 0.2500 0.087(3) Uani 1 4 d S TU P . .
N1 N 0.54803(17) 0.22690(19) 0.7500 0.0217(12) Uani 1 2 d S TU P . .
N2 N 0.95164(16) 0.62508(18) 0.7500 0.0178(12) Uani 1 2 d S TU P . .
C1 C 0.5670(3) 0.2423(3) 0.8845(11) 0.091(3) Uani 1 1 d . U . . .
H1 H 0.5574 0.2292 0.9889 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5999(4) 0.2762(4) 0.8901(13) 0.105(3) Uani 1 1 d . U . . .
H2 H 0.6117 0.2860 0.9957 0.126 Uiso 1 1 calc R U . . .
C3 C 0.6150(3) 0.2950(3) 0.7500 0.046(2) Uani 1 2 d S TU P . .
C4 C 0.6505(4) 0.3286(4) 0.7500 0.067(3) Uani 1 2 d S TU P . .
C5 C 0.6818(4) 0.3570(4) 0.7500 0.068(3) Uani 1 2 d S TU P . .
C6 C 0.7171(3) 0.3908(4) 0.7500 0.058(2) Uani 1 2 d S TU P . .
C7 C 0.7364(3) 0.4048(3) 0.8992(12) 0.081(2) Uani 1 1 d . U . . .
H7 H 0.7259 0.3919 1.0027 0.097 Uiso 1 1 calc R U . . .
C8 C 0.7711(3) 0.4376(3) 0.9004(11) 0.073(2) Uani 1 1 d . U . . .
H8 H 0.7828 0.4486 1.0047 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7887(3) 0.4543(3) 0.7500 0.048(2) Uani 1 2 d S TU P . .
C10 C 0.8231(3) 0.4883(3) 0.7500 0.0381(19) Uani 1 2 d S TU P . .
C11 C 0.8526(3) 0.5183(3) 0.7500 0.0367(18) Uani 1 2 d S TU P . .
C12 C 0.8857(2) 0.5540(3) 0.7500 0.0308(17) Uani 1 2 d S TU P . .
C13 C 0.9035(2) 0.5719(2) 0.8954(9) 0.0604(19) Uani 1 1 d . U . . .
H13 H 0.8936 0.5600 1.0013 0.072 Uiso 1 1 calc R U . . .
C14 C 0.9353(2) 0.6068(2) 0.8900(8) 0.0533(17) Uani 1 1 d . U . . .
H14 H 0.9464 0.6186 0.9943 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.018(5) 11_655 ?
Cu1 N1 2.018(5) . ?
Cu1 N2 2.041(5) 5_445 ?
Cu1 N2 2.041(5) 15_645 ?
Cu1 F1 2.278(4) 10_557 ?
Cu1 F1 2.278(4) . ?
Si1 F4 1.645(10) . ?
Si1 F3 1.656(5) 11_655 ?
Si1 F3 1.656(5) . ?
Si1 F2 1.673(5) . ?
Si1 F1 1.684(4) . ?
Si1 F1 1.684(4) 10_556 ?
N1 C1 1.283(9) 10_557 ?
N1 C1 1.283(9) . ?
N2 C14 1.317(7) . ?
N2 C14 1.317(7) 10_557 ?
N2 Cu1 2.041(5) 5 ?
C1 C2 1.368(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.310(11) . ?
C2 H2 0.9500 . ?
C3 C2 1.310(11) 10_557 ?
C3 C4 1.418(12) . ?
C4 C5 1.232(14) . ?
C5 C6 1.418(13) . ?
C6 C7 1.373(10) . ?
C6 C7 1.373(10) 10_557 ?
C7 C8 1.387(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(9) . ?
C8 H8 0.9500 . ?
C9 C8 1.384(9) 10_557 ?
C9 C10 1.405(11) . ?
C10 C11 1.220(11) . ?
C11 C12 1.408(10) . ?
C12 C13 1.364(8) 10_557 ?
C12 C13 1.364(8) . ?
C13 C14 1.366(8) . ?
C13 H13 0.9500 . ?
C14 H14 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 90.9(3) 11_655 . ?
N1 Cu1 N2 89.4(2) 11_655 5_445 ?
N1 Cu1 N2 179.7(2) . 5_445 ?
N1 Cu1 N2 179.7(2) 11_655 15_645 ?
N1 Cu1 N2 89.4(2) . 15_645 ?
N2 Cu1 N2 90.3(3) 5_445 15_645 ?
N1 Cu1 F1 89.60(7) 11_655 10_557 ?
N1 Cu1 F1 89.60(7) . 10_557 ?
N2 Cu1 F1 90.40(7) 5_445 10_557 ?
N2 Cu1 F1 90.40(7) 15_645 10_557 ?
N1 Cu1 F1 89.60(7) 11_655 . ?
N1 Cu1 F1 89.60(7) . . ?
N2 Cu1 F1 90.41(7) 5_445 . ?
N2 Cu1 F1 90.41(7) 15_645 . ?
F1 Cu1 F1 178.85(19) 10_557 . ?
F4 Si1 F3 91.4(2) . 11_655 ?
F4 Si1 F3 91.4(2) . . ?
F3 Si1 F3 177.1(4) 11_655 . ?
F4 Si1 F2 180.0 . . ?
F3 Si1 F2 88.6(2) 11_655 . ?
F3 Si1 F2 88.6(2) . . ?
F4 Si1 F1 90.21(15) . . ?
F3 Si1 F1 89.995(4) 11_655 . ?
F3 Si1 F1 89.995(4) . . ?
F2 Si1 F1 89.79(15) . . ?
F4 Si1 F1 90.21(15) . 10_556 ?
F3 Si1 F1 89.995(4) 11_655 10_556 ?
F3 Si1 F1 89.995(4) . 10_556 ?
F2 Si1 F1 89.79(15) . 10_556 ?
F1 Si1 F1 179.6(3) . 10_556 ?
Si1 F1 Cu1 179.6(2) . . ?
C1 N1 C1 112.4(8) 10_557 . ?
C1 N1 Cu1 123.5(4) 10_557 . ?
C1 N1 Cu1 123.5(4) . . ?
C14 N2 C14 114.8(6) . 10_557 ?
C14 N2 Cu1 122.6(3) . 5 ?
C14 N2 Cu1 122.6(3) 10_557 5 ?
N1 C1 C2 125.4(8) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C2 115.8(10) 10_557 . ?
C2 C3 C4 121.8(5) 10_557 . ?
C2 C3 C4 121.8(5) . . ?
C5 C4 C3 178.7(12) . . ?
C4 C5 C6 178.5(13) . . ?
C7 C6 C7 118.8(10) . 10_557 ?
C7 C6 C5 120.3(5) . . ?
C7 C6 C5 120.3(5) 10_557 . ?
C6 C7 C8 120.7(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.2(8) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C8 118.8(9) 10_557 . ?
C8 C9 C10 120.6(5) 10_557 . ?
C8 C9 C10 120.6(5) . . ?
C11 C10 C9 179.2(9) . . ?
C10 C11 C12 178.2(9) . . ?
C13 C12 C13 115.2(7) 10_557 . ?
C13 C12 C11 122.4(4) 10_557 . ?
C13 C12 C11 122.4(4) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C13 124.4(6) . . ?
N2 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_SIFSIX-15-Zn-i
_database_code_depnum_ccdc_archive 'CCDC 1524302'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H24 F6 N4 O Si Zn'
_chemical_formula_weight         796.10

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   29.756(4)
_cell_length_b                   29.000(4)
_cell_length_c                   7.6262(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6580.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1082
_cell_measurement_theta_min      2
_cell_measurement_theta_max      40

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.804
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5439
_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            8655
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         59.906
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.655
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.655
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.655
_reflns_number_total             2151
_reflns_number_gt                1509
_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.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.395 -0.010 -0.046 3538 1293 ' '
_platon_squeeze_details          ?

_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1886P)²+274.4285P] 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         2151
_refine_ls_number_parameters     148
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1558
_refine_ls_wR_factor_ref         0.3922
_refine_ls_wR_factor_gt          0.3735
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.072
_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
Zn1 Zn 0.5000 0.67302(10) 0.7500 0.0045(8) Uani 1 4 d S TU P . .
Si2 Si 0.5000 0.6747(2) 0.2500 0.0118(15) Uani 1 4 d S TU P . .
F5 F 0.5560(3) 0.6734(4) 0.2500 0.031(2) Uani 1 2 d S TU P . .
F3 F 0.5000 0.6738(3) 0.4725(10) 0.013(2) Uani 1 2 d S TU P . .
C5 C 0.6520(8) 0.8249(9) 0.7500 0.051(6) Uani 1 2 d S TU P . .
F4 F 0.5000 0.7322(5) 0.2500 0.034(4) Uani 1 4 d S TU P . .
N1 N 0.5497(4) 0.7261(4) 0.7500 0.011(3) Uani 1 2 d S TU P . .
F6 F 0.5000 0.6170(4) 0.2500 0.020(3) Uani 1 4 d S TU P . .
C13 C 0.8847(5) 1.0497(5) 0.7500 0.009(3) Uani 1 2 d S TU P . .
C11 C 0.8209(5) 0.9871(5) 0.7500 0.013(4) Uani 1 2 d S TU P . .
C4 C 0.6178(6) 0.7909(6) 0.7500 0.028(5) Uani 1 2 d S TU P . .
C10 C 0.7868(6) 0.9536(6) 0.7500 0.021(4) Uani 1 2 d S TU P . .
C15 C 0.9327(4) 1.1031(4) 0.8977(18) 0.033(3) Uani 1 1 d . U . . .
H15 H 0.9429 1.1156 1.0058 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9018(5) 1.0675(5) 0.9026(19) 0.038(3) Uani 1 1 d . U . . .
H14 H 0.8924 1.0553 1.0123 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7177(7) 0.8893(7) 0.7500 0.038(5) Uani 1 2 d S TU P . .
C9 C 0.7695(5) 0.9360(5) 0.909(2) 0.044(4) Uani 1 1 d . U . . .
H9 H 0.7814 0.9459 1.0182 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6800(9) 0.8577(9) 0.7500 0.059(7) Uani 1 2 d S TU P . .
C8 C 0.7346(5) 0.9036(6) 0.902(2) 0.055(4) Uani 1 1 d . U . . .
H8 H 0.7228 0.8916 1.0087 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5673(6) 0.7431(6) 0.887(3) 0.071(5) Uani 1 1 d . U . . .
H2 H 0.5547 0.7338 0.9960 0.085 Uiso 1 1 calc R U . . .
C3 C 0.6028(7) 0.7736(7) 0.896(3) 0.079(6) Uani 1 1 d . U . . .
H3 H 0.6160 0.7817 1.0054 0.095 Uiso 1 1 calc R U . . .
C12 C 0.8499(5) 1.0148(5) 0.7500 0.010(3) Uani 1 2 d S TU P . .
N16 N 0.9490(4) 1.1208(4) 0.7500 0.006(3) Uani 1 2 d S TU P . .
O1 O 0.5378(9) 0.5322(9) 0.2500 0.043(7) Uiso 0.5 2 d DS . P . .
C1 C 0.5000 0.5082(15) 0.2500 0.094(15) Uiso 1 4 d DS . 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
Zn1 F3 2.117(8) 10_557 ?
Zn1 F3 2.117(8) . ?
Zn1 N1 2.135(13) . ?
Zn1 N1 2.135(13) 11_655 ?
Zn1 N16 2.145(12) 5_445 ?
Zn1 N16 2.145(12) 15_645 ?
Si2 F4 1.667(16) . ?
Si2 F5 1.668(9) . ?
Si2 F5 1.668(9) 11_655 ?
Si2 F6 1.672(14) . ?
Si2 F3 1.697(8) . ?
Si2 F3 1.697(8) 10_556 ?
C5 C6 1.26(3) . ?
C5 C4 1.42(3) . ?
N1 C2 1.271(19) . ?
N1 C2 1.271(19) 10_557 ?
C13 C14 1.372(15) 10_557 ?
C13 C14 1.372(15) . ?
C13 C12 1.45(2) . ?
C11 C12 1.18(2) . ?
C11 C10 1.41(2) . ?
C4 C3 1.30(2) . ?
C4 C3 1.30(2) 10_557 ?
C10 C9 1.411(17) . ?
C10 C9 1.411(17) 10_557 ?
C15 N16 1.328(14) . ?
C15 C14 1.383(17) . ?
C7 C8 1.333(19) . ?
C7 C8 1.333(19) 10_557 ?
C7 C6 1.45(3) . ?
C9 C8 1.40(2) . ?
C2 C3 1.38(2) . ?
N16 C15 1.328(15) 10_557 ?
N16 Zn1 2.145(12) 5 ?
O1 C1 1.323(18) . ?
C1 O1 1.323(18) 11_655 ?

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
F3 Zn1 F3 178.8(5) 10_557 . ?
F3 Zn1 N1 89.58(19) 10_557 . ?
F3 Zn1 N1 89.57(19) . . ?
F3 Zn1 N1 89.58(19) 10_557 11_655 ?
F3 Zn1 N1 89.57(19) . 11_655 ?
N1 Zn1 N1 87.7(7) . 11_655 ?
F3 Zn1 N16 90.42(19) 10_557 5_445 ?
F3 Zn1 N16 90.42(19) . 5_445 ?
N1 Zn1 N16 178.8(5) . 5_445 ?
N1 Zn1 N16 91.1(4) 11_655 5_445 ?
F3 Zn1 N16 90.42(19) 10_557 15_645 ?
F3 Zn1 N16 90.42(19) . 15_645 ?
N1 Zn1 N16 91.1(4) . 15_645 ?
N1 Zn1 N16 178.8(5) 11_655 15_645 ?
N16 Zn1 N16 90.1(6) 5_445 15_645 ?
F4 Si2 F5 91.2(4) . . ?
F4 Si2 F5 91.2(4) . 11_655 ?
F5 Si2 F5 177.5(9) . 11_655 ?
F4 Si2 F6 180.0 . . ?
F5 Si2 F6 88.8(4) . . ?
F5 Si2 F6 88.8(4) 11_655 . ?
F4 Si2 F3 90.9(4) . . ?
F5 Si2 F3 89.981(14) . . ?
F5 Si2 F3 89.981(14) 11_655 . ?
F6 Si2 F3 89.1(4) . . ?
F4 Si2 F3 90.9(4) . 10_556 ?
F5 Si2 F3 89.981(14) . 10_556 ?
F5 Si2 F3 89.981(14) 11_655 10_556 ?
F6 Si2 F3 89.1(4) . 10_556 ?
F3 Si2 F3 178.2(8) . 10_556 ?
Si2 F3 Zn1 179.7(6) . . ?
C6 C5 C4 175(3) . . ?
C2 N1 C2 111.0(19) . 10_557 ?
C2 N1 Zn1 124.4(10) . . ?
C2 N1 Zn1 124.4(10) 10_557 . ?
C14 C13 C14 116.0(16) 10_557 . ?
C14 C13 C12 122.0(8) 10_557 . ?
C14 C13 C12 122.0(8) . . ?
C12 C11 C10 179.2(16) . . ?
C3 C4 C3 118(2) . 10_557 ?
C3 C4 C5 120.9(12) . . ?
C3 C4 C5 121.0(12) 10_557 . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 C9 120.9(8) . 10_557 ?
C9 C10 C9 118.2(17) . 10_557 ?
N16 C15 C14 123.5(13) . . ?
C13 C14 C15 120.4(13) . . ?
C8 C7 C8 121(2) . 10_557 ?
C8 C7 C6 119.3(11) . . ?
C8 C7 C6 119.3(11) 10_557 . ?
C8 C9 C10 118.8(16) . . ?
C5 C6 C7 170(3) . . ?
C7 C8 C9 121.3(18) . . ?
N1 C2 C3 127.2(19) . . ?
C4 C3 C2 118(2) . . ?
C11 C12 C13 178.7(15) . . ?
C15 N16 C15 116.0(14) . 10_557 ?
C15 N16 Zn1 122.0(7) . 5 ?
C15 N16 Zn1 122.0(7) 10_557 5 ?
O1 C1 O1 117(4) 11_655 . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.169

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_SIFSIX-16-Zn-i
_database_code_depnum_ccdc_archive 'CCDC 1524303'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H16 F6 N4 O4 Si Zn'
_chemical_formula_weight         968.15

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

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

_cell_length_a                   24.9961(7)
_cell_length_b                   24.9961(7)
_cell_length_c                   7.4414(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4649.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    435
_cell_measurement_theta_min      2
_cell_measurement_theta_max      70

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      101(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            29037
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_max         67.866
_diffrn_reflns_theta_full        67.679
_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             1242
_reflns_number_gt                1158
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.063 0.287 -0.223 2419 663 ' '
_platon_squeeze_details          ?

_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²+10.9741P] 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         1242
_refine_ls_number_parameters     78
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.191
_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
Zn1 Zn 0.5000 0.5000 0.5000 0.0180(5) Uani 1 16 d S T P A .
Si1 Si 0.5000 0.5000 0.0000 0.0334(8) Uani 1 16 d S T P . .
F1 F 0.5000 0.5000 0.2277(6) 0.0480(14) Uani 1 8 d S T P . .
N1 N 0.5000 0.41503(17) 0.5000 0.0315(11) Uani 1 4 d S T P . .
F2 F 0.54544(15) 0.54544(15) 0.0000 0.137(3) Uani 1 4 d S TU P . .
C2 C 0.4723(3) 0.3874(2) 0.3775(8) 0.0462(16) Uani 0.5 1 d . . P A -1
H2 H 0.4530 0.4066 0.2885 0.055 Uiso 0.25 1 calc R U P A -1
C3 C 0.4705(3) 0.3329(3) 0.3739(10) 0.058(2) Uani 0.5 1 d . . P A -1
H3 H 0.4494 0.3149 0.2867 0.070 Uiso 0.25 1 calc R U P A -1
C4 C 0.5000 0.3039(3) 0.5000 0.0514(17) Uani 1 4 d S T P . .
C5 C 0.5000 0.2463(3) 0.5000 0.064(2) Uani 1 4 d S T P A .
C6 C 0.5000 0.1990(3) 0.5000 0.065(2) Uani 1 4 d S T P . .
C7 C 0.5000 0.1412(2) 0.5000 0.0498(18) Uani 1 4 d S T P A .
C8 C 0.4560(3) 0.1132(2) 0.4404(9) 0.0529(19) Uani 0.5 1 d . . P A -1
H8 H 0.4255 0.1321 0.3983 0.064 Uiso 0.25 1 calc R U P A -1
C9 C 0.4556(3) 0.0583(2) 0.4412(9) 0.0455(16) Uani 0.5 1 d . . P A -1
H9 H 0.4247 0.0397 0.4011 0.055 Uiso 0.25 1 calc R U P A -1
C10 C 0.5000 0.0297(2) 0.5000 0.0376(14) Uani 1 4 d S T P . .
O1 O 0.6227(4) 0.6227(4) 0.0000 0.296(12) Uani 1 4 d S T 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
Zn1 F1 2.027(4) 17_666 ?
Zn1 F1 2.027(4) . ?
Zn1 N1 2.124(4) 18_566 ?
Zn1 N1 2.124(4) 2_655 ?
Zn1 N1 2.124(4) 17_666 ?
Zn1 N1 2.124(4) . ?
Si1 F2 1.606(5) . ?
Si1 F2 1.606(5) 17_665 ?
Si1 F2 1.606(5) 18_565 ?
Si1 F2 1.606(5) 2_655 ?
Si1 F1 1.694(4) . ?
Si1 F1 1.694(4) 17_665 ?
N1 C2 1.337(6) . ?
C2 C3 1.362(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.440(9) . ?
C5 C6 1.181(10) . ?
C6 C7 1.446(9) . ?
C7 C8 1.378(8) . ?
C8 C9 1.371(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(7) . ?
C9 H9 0.9500 . ?
C10 C10 1.485(11) 17_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
F1 Zn1 F1 180.0 17_666 . ?
F1 Zn1 N1 90.000(1) 17_666 18_566 ?
F1 Zn1 N1 90.000(1) . 18_566 ?
F1 Zn1 N1 90.000(1) 17_666 2_655 ?
F1 Zn1 N1 90.000(1) . 2_655 ?
N1 Zn1 N1 180.0 18_566 2_655 ?
F1 Zn1 N1 90.0 17_666 17_666 ?
F1 Zn1 N1 90.0 . 17_666 ?
N1 Zn1 N1 90.0 18_566 17_666 ?
N1 Zn1 N1 90.0 2_655 17_666 ?
F1 Zn1 N1 90.0 17_666 . ?
F1 Zn1 N1 90.0 . . ?
N1 Zn1 N1 90.0 18_566 . ?
N1 Zn1 N1 90.0 2_655 . ?
N1 Zn1 N1 180.0 17_666 . ?
F2 Si1 F2 180.00(19) . 17_665 ?
F2 Si1 F2 90.000(1) . 18_565 ?
F2 Si1 F2 90.0 17_665 18_565 ?
F2 Si1 F2 90.0 . 2_655 ?
F2 Si1 F2 90.000(1) 17_665 2_655 ?
F2 Si1 F2 180.00(19) 18_565 2_655 ?
F2 Si1 F1 90.000(1) . . ?
F2 Si1 F1 90.000(1) 17_665 . ?
F2 Si1 F1 90.000(1) 18_565 . ?
F2 Si1 F1 90.000(1) 2_655 . ?
F2 Si1 F1 90.000(1) . 17_665 ?
F2 Si1 F1 90.000(1) 17_665 17_665 ?
F2 Si1 F1 90.000(1) 18_565 17_665 ?
F2 Si1 F1 90.000(1) 2_655 17_665 ?
F1 Si1 F1 180.0 . 17_665 ?
Si1 F1 Zn1 180.0 . . ?
C2 N1 Zn1 121.1(3) . . ?
N1 C2 C3 123.2(6) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.3(4) . . ?
C6 C5 C4 180.0 . . ?
C5 C6 C7 180.0 . . ?
C8 C7 C6 120.5(3) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C10 121.0(3) . 17_656 ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3



