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

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

data_TAPCo
_database_code_depnum_ccdc_archive 'CCDC 1540844'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        (TAP)Co
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 Co N4 O4'
_chemical_formula_weight         869.84

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.361(3)
_cell_length_b                   9.5170(19)
_cell_length_c                   15.449(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.257(3)
_cell_angle_gamma                90
_cell_volume                     2084.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6893
_cell_measurement_theta_min      1.3355
_cell_measurement_theta_max      27.4798

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0321
	          2theta: -20.1451
scan:
	Number of images: 332
	           Slice: -110.0000 - 56.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0321
	          2theta: -20.1451
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15827
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4765
_reflns_number_gt                4499
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0401P)²+1.2938P] 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         4765
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Co1 Co 0.500000 0.500000 0.500000 0.02018(10) Uani 1 2 d S . P . .
O1 O -0.11882(12) 0.3394(3) 0.30065(13) 0.0682(6) Uani 1 1 d . . . . .
O2 O 0.33686(11) 0.56411(14) 1.04205(8) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.42618(11) 0.45578(15) 0.38423(9) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.38871(10) 0.46240(16) 0.55538(9) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.33088(13) 0.42706(19) 0.36435(11) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.26986(13) 0.4108(2) 0.42498(11) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.29964(13) 0.4230(2) 0.51491(11) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.23862(14) 0.4013(2) 0.57858(12) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.174993 0.370135 0.567185 0.038 Uiso 1 1 calc R U . . .
C5 C 0.28815(14) 0.4334(2) 0.65717(12) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.265701 0.431159 0.711735 0.036 Uiso 1 1 calc R U . . .
C6 C 0.38114(13) 0.47158(19) 0.64369(11) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.45165(13) 0.51535(18) 0.71013(11) 0.0234(4) Uani 1 1 d . . . . .
C8 C 0.54244(13) 0.54532(18) 0.69617(11) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.61832(13) 0.57480(19) 0.76556(11) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.614209 0.582956 0.826114 0.032 Uiso 1 1 calc R U . . .
C10 C 0.69701(13) 0.5889(2) 0.72884(11) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.759041 0.606092 0.758847 0.033 Uiso 1 1 calc R U . . .
C11 C 0.16802(13) 0.3844(2) 0.39291(12) 0.0311(4) Uani 1 1 d . . . . .
C12 C 0.13614(15) 0.2649(3) 0.34719(14) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.180246 0.194886 0.337019 0.046 Uiso 1 1 calc R U . . .
C13 C 0.04038(16) 0.2444(3) 0.31543(14) 0.0436(5) Uani 1 1 d . . . . .
H13 H 0.019459 0.161412 0.284078 0.052 Uiso 1 1 calc R U . . .
C14 C -0.02327(15) 0.3466(3) 0.33030(15) 0.0465(6) Uani 1 1 d . . . . .
C15 C 0.00655(17) 0.4653(3) 0.37782(16) 0.0497(6) Uani 1 1 d . . . . .
H15 H -0.037986 0.534000 0.389068 0.060 Uiso 1 1 calc R U . . .
C16 C 0.10106(15) 0.4841(3) 0.40898(14) 0.0396(5) Uani 1 1 d . . . . .
H16 H 0.121191 0.566058 0.441886 0.048 Uiso 1 1 calc R U . . .
C17 C -0.15308(19) 0.2226(4) 0.2502(2) 0.0717(9) Uani 1 1 d . . . . .
H17A H -0.126194 0.221641 0.195816 0.108 Uiso 1 1 calc R U . . .
H17B H -0.222004 0.228138 0.236148 0.108 Uiso 1 1 calc R U . . .
H17C H -0.135046 0.136446 0.283429 0.108 Uiso 1 1 calc R U . . .
C18 C 0.42763(13) 0.53155(19) 0.80049(11) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.41505(14) 0.4148(2) 0.85144(12) 0.0286(4) Uani 1 1 d . . . . .
H19 H 0.426365 0.323584 0.830408 0.034 Uiso 1 1 calc R U . . .
C20 C 0.38632(14) 0.4292(2) 0.93226(12) 0.0296(4) Uani 1 1 d . . . . .
H20 H 0.378617 0.348370 0.966482 0.036 Uiso 1 1 calc R U . . .
C21 C 0.36875(13) 0.5619(2) 0.96330(11) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.38367(14) 0.6797(2) 0.91495(12) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.373819 0.770845 0.936813 0.035 Uiso 1 1 calc R U . . .
C23 C 0.41327(14) 0.6637(2) 0.83393(11) 0.0283(4) Uani 1 1 d . . . . .
H23 H 0.423802 0.744769 0.800972 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3284(2) 0.6981(2) 1.08102(14) 0.0478(6) Uani 1 1 d . . . . .
H24A H 0.279783 0.753151 1.043997 0.072 Uiso 1 1 calc R U . . .
H24B H 0.388910 0.747602 1.086668 0.072 Uiso 1 1 calc R U . . .
H24C H 0.310656 0.685802 1.139203 0.072 Uiso 1 1 calc R U . . .
C25 C 0.9273(3) 1.0604(4) 0.5330(3) 0.0885(11) Uani 1 1 d . . . . .
H H 0.877139 1.102979 0.556703 0.106 Uiso 1 1 calc R U . . .
C26 C 0.9079(3) 0.9665(4) 0.4666(3) 0.0805(10) Uani 1 1 d . . . . .
HA H 0.844395 0.943579 0.443333 0.097 Uiso 1 1 calc R U . . .
C27 C 0.9802(3) 0.9055(4) 0.4337(3) 0.0907(11) Uani 1 1 d . . . . .
HB H 0.967195 0.838977 0.387435 0.109 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
Co1 N2 1.9633(15) . ?
Co1 N2 1.9633(15) 3_666 ?
Co1 N1 1.9723(15) 3_666 ?
Co1 N1 1.9723(15) . ?
O1 C14 1.377(3) . ?
O1 C17 1.400(4) . ?
O2 C21 1.367(2) . ?
O2 C24 1.424(2) . ?
N1 C1 1.381(2) . ?
N1 C8 1.388(2) 3_666 ?
N2 C3 1.382(2) . ?
N2 C6 1.389(2) . ?
C1 C2 1.390(2) . ?
C1 C10 1.439(2) 3_666 ?
C2 C3 1.391(2) . ?
C2 C11 1.488(3) . ?
C3 C4 1.434(2) . ?
C4 C5 1.340(3) . ?
C5 C6 1.431(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.385(3) . ?
C7 C18 1.499(2) . ?
C8 C9 1.428(2) . ?
C9 C10 1.350(3) . ?
C11 C12 1.377(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.377(4) . ?
C15 C16 1.377(3) . ?
C18 C23 1.387(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.383(2) . ?
C20 C21 1.388(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.393(2) . ?
C25 C26 1.355(6) . ?
C25 C27 1.385(6) 3_776 ?
C26 C27 1.358(5) . ?

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 Co1 N2 180.0 . 3_666 ?
N2 Co1 N1 90.01(6) . 3_666 ?
N2 Co1 N1 89.99(6) 3_666 3_666 ?
N2 Co1 N1 89.99(6) . . ?
N2 Co1 N1 90.01(6) 3_666 . ?
N1 Co1 N1 180.0 3_666 . ?
C14 O1 C17 117.9(2) . . ?
C21 O2 C24 116.99(15) . . ?
C1 N1 C8 104.62(14) . 3_666 ?
C1 N1 Co1 127.80(11) . . ?
C8 N1 Co1 127.49(12) 3_666 . ?
C3 N2 C6 104.39(14) . . ?
C3 N2 Co1 127.68(12) . . ?
C6 N2 Co1 127.92(12) . . ?
N1 C1 C2 125.57(16) . . ?
N1 C1 C10 110.47(15) . 3_666 ?
C2 C1 C10 123.93(17) . 3_666 ?
C1 C2 C3 122.52(17) . . ?
C1 C2 C11 119.12(16) . . ?
C3 C2 C11 118.32(16) . . ?
N2 C3 C2 126.01(16) . . ?
N2 C3 C4 110.60(15) . . ?
C2 C3 C4 123.34(17) . . ?
C5 C4 C3 107.16(17) . . ?
C4 C5 C6 107.32(16) . . ?
C7 C6 N2 125.70(16) . . ?
C7 C6 C5 123.83(16) . . ?
N2 C6 C5 110.45(16) . . ?
C6 C7 C8 122.75(16) . . ?
C6 C7 C18 118.09(16) . . ?
C8 C7 C18 119.16(16) . . ?
C7 C8 N1 125.96(16) . 3_666 ?
C7 C8 C9 123.19(16) . . ?
N1 C8 C9 110.78(16) 3_666 . ?
C10 C9 C8 107.05(16) . . ?
C9 C10 C1 107.03(16) . 3_666 ?
C12 C11 C16 117.97(19) . . ?
C12 C11 C2 122.53(19) . . ?
C16 C11 C2 119.50(19) . . ?
C11 C12 C13 121.5(2) . . ?
C14 C13 C12 119.0(2) . . ?
O1 C14 C15 115.2(2) . . ?
O1 C14 C13 124.1(2) . . ?
C15 C14 C13 120.6(2) . . ?
C16 C15 C14 119.8(2) . . ?
C15 C16 C11 121.0(2) . . ?
C23 C18 C19 118.22(16) . . ?
C23 C18 C7 120.68(16) . . ?
C19 C18 C7 121.03(16) . . ?
C20 C19 C18 121.10(17) . . ?
C19 C20 C21 119.95(17) . . ?
O2 C21 C22 124.84(17) . . ?
O2 C21 C20 115.28(16) . . ?
C22 C21 C20 119.88(16) . . ?
C21 C22 C23 119.53(17) . . ?
C18 C23 C22 121.23(17) . . ?
C26 C25 C27 120.3(4) . 3_776 ?
C25 C26 C27 119.3(4) . . ?
C26 C27 C25 120.4(4) . 3_776 ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1540846'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        (TAP)Co-(1-(p-fluorophenyl)vinyl)
_chemical_formula_moiety         'C56 H42 Co F N4 O4, C6 H6'
_chemical_formula_sum            'C62 H48 Co F N4 O4'
_chemical_formula_weight         990.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.495(2)
_cell_length_b                   13.598(3)
_cell_length_c                   16.434(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4803.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15213
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4780
_cell_measurement_theta_min      1.2391
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38144
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9923
	          2theta: -20.2514
scan:
	Number of images: 358
	           Slice: -110.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9923
	          2theta: -20.2514
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             6080
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0252
_diffrn_orient_matrix_UB_12      -0.0687
_diffrn_orient_matrix_UB_13      -0.0076
_diffrn_orient_matrix_UB_21      0.0209
_diffrn_orient_matrix_UB_22      -0.0138
_diffrn_orient_matrix_UB_23      0.0554
_diffrn_orient_matrix_UB_31      -0.0407
_diffrn_orient_matrix_UB_32      0.0129
_diffrn_orient_matrix_UB_33      0.0186
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                10173
_reflns_number_total             10871
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01N(H01N), C01V(H01V), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12),
 C13(H13), C015(H015), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25),
 C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39),
  C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54)
2.b X=CH2 refined with riding coordinates:
 C01Y(H01A,H01B)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co 0.64721(3) 0.48741(4) 0.49562(4) 0.02487(17) Uani 1 1 d . . . . .
F1 F 0.5327(2) 0.0627(3) 0.3470(4) 0.0795(15) Uani 1 1 d . . . . .
O1 O 0.65203(18) 0.6661(3) -0.0373(2) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.81869(18) -0.1080(3) 0.3796(3) 0.0382(9) Uani 1 1 d . . . . .
O3 O 0.57723(18) 0.3020(3) 1.0180(2) 0.0385(9) Uani 1 1 d . . . . .
O4 O 0.5463(2) 1.0939(3) 0.6830(3) 0.0558(12) Uani 1 1 d . . . . .
N1 N 0.63819(19) 0.6125(3) 0.4372(2) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.6262(2) 0.5549(3) 0.5984(2) 0.0288(8) Uani 1 1 d . . . . .
N3 N 0.66973(19) 0.3697(3) 0.5581(2) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.68008(18) 0.4269(3) 0.3963(2) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.6225(2) 0.7048(4) 0.4687(3) 0.0274(10) Uani 1 1 d . . . . .
C01F C 0.5469(3) 0.3264(5) 0.3559(4) 0.0424(13) Uani 1 1 d . . . . .
H01F H 0.5466 0.3800 0.3207 0.051 Uiso 1 1 calc R . . . .
C01N C 0.5533(2) 0.2605(4) 0.4906(4) 0.0370(11) Uani 1 1 d . . . . .
H01N H 0.5574 0.2691 0.5465 0.044 Uiso 1 1 calc R . . . .
C01Q C 0.5397(3) 0.1554(5) 0.3766(5) 0.0511(16) Uani 1 1 d . . . . .
C01U C 0.5620(2) 0.4430(4) 0.4717(3) 0.0321(11) Uani 1 1 d . . . . .
C01V C 0.5457(3) 0.1667(5) 0.4596(5) 0.0488(15) Uani 1 1 d . . . . .
H01V H 0.5446 0.1125 0.4940 0.059 Uiso 1 1 calc R . . . .
C01Y C 0.5151(3) 0.5051(5) 0.4818(5) 0.0481(17) Uani 1 1 d . . . . .
H01A H 0.4748 0.4860 0.4685 0.058 Uiso 1 1 calc R . . . .
H01B H 0.5224 0.5678 0.5022 0.058 Uiso 1 1 calc R . . . .
C2 C 0.6186(2) 0.7766(4) 0.4054(3) 0.0307(10) Uani 1 1 d . . . . .
H2 H 0.6102 0.8432 0.4119 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6294(2) 0.7295(4) 0.3343(3) 0.0301(10) Uani 1 1 d . . . . .
H3 H 0.6289 0.7571 0.2826 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6419(2) 0.6289(4) 0.3540(3) 0.0289(10) Uani 1 1 d . . . . .
C5 C 0.6582(2) 0.5585(4) 0.2959(3) 0.0279(10) Uani 1 1 d . . . . .
C6 C 0.6765(2) 0.4638(4) 0.3171(3) 0.0266(9) Uani 1 1 d . . . . .
C7 C 0.6931(2) 0.3900(4) 0.2591(3) 0.0290(10) Uani 1 1 d . . . . .
H7 H 0.6940 0.3972 0.2028 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7074(2) 0.3080(4) 0.3014(3) 0.0278(9) Uani 1 1 d . . . . .
H8 H 0.7197 0.2480 0.2797 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6998(2) 0.3310(3) 0.3865(3) 0.0266(9) Uani 1 1 d . . . . .
C10 C 0.7114(2) 0.2634(3) 0.4483(3) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.6980(2) 0.2842(4) 0.5295(3) 0.0264(9) Uani 1 1 d . . . . .
C12 C 0.7062(2) 0.2153(4) 0.5952(3) 0.0296(10) Uani 1 1 d . . . . .
H12 H 0.7258 0.1545 0.5922 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6798(2) 0.2560(4) 0.6622(3) 0.0313(10) Uani 1 1 d . . . . .
H13 H 0.6767 0.2273 0.7135 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6576(2) 0.3512(4) 0.6394(3) 0.0264(9) Uani 1 1 d . . . . .
C015 C 0.5394(3) 0.2326(5) 0.3251(4) 0.0508(15) Uani 1 1 d . . . . .
H015 H 0.5342 0.2228 0.2695 0.061 Uiso 1 1 calc R . . . .
C15 C 0.6305(2) 0.4154(4) 0.6941(3) 0.0277(10) Uani 1 1 d . . . . .
C16 C 0.6165(3) 0.5122(4) 0.6738(3) 0.0300(10) Uani 1 1 d . . . . .
C17 C 0.5937(3) 0.5833(4) 0.7309(3) 0.0411(13) Uani 1 1 d . . . . .
H17 H 0.5824 0.5713 0.7846 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5917(3) 0.6708(4) 0.6922(3) 0.0402(12) Uani 1 1 d . . . . .
H18 H 0.5803 0.7309 0.7147 0.048 Uiso 1 1 calc R . . . .
C018 C 0.5547(2) 0.3419(4) 0.4397(3) 0.0339(11) Uani 1 1 d . . . . .
C19 C 0.6108(3) 0.6530(4) 0.6087(3) 0.0312(10) Uani 1 1 d . . . . .
C20 C 0.6113(2) 0.7255(4) 0.5498(3) 0.0297(10) Uani 1 1 d . . . . .
C21 C 0.6586(2) 0.5874(4) 0.2081(3) 0.0293(10) Uani 1 1 d . . . . .
C22 C 0.6026(2) 0.6124(4) 0.1689(3) 0.0322(10) Uani 1 1 d . . . . .
H22 H 0.5654 0.6113 0.1979 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6024(2) 0.6389(4) 0.0867(3) 0.0331(11) Uani 1 1 d . . . . .
H23 H 0.5653 0.6561 0.0614 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6577(3) 0.6397(4) 0.0428(3) 0.0299(10) Uani 1 1 d . . . . .
C25 C 0.7134(2) 0.6161(4) 0.0809(3) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.7505 0.6177 0.0520 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7130(2) 0.5900(4) 0.1630(3) 0.0317(10) Uani 1 1 d . . . . .
H26 H 0.7504 0.5738 0.1882 0.038 Uiso 1 1 calc R . . . .
C27 C 0.7081(3) 0.6661(4) -0.0851(3) 0.0397(12) Uani 1 1 d . . . . .
H27A H 0.6983 0.6826 -0.1404 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.7267 0.6019 -0.0833 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.7367 0.7136 -0.0635 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.7392(2) 0.1662(3) 0.4273(3) 0.0271(9) Uani 1 1 d . . . . .
C29 C 0.7961(2) 0.1608(4) 0.3871(3) 0.0315(10) Uani 1 1 d . . . . .
H29 H 0.8160 0.2187 0.3718 0.038 Uiso 1 1 calc R . . . .
C30 C 0.8241(2) 0.0712(4) 0.3693(3) 0.0302(10) Uani 1 1 d . . . . .
H30 H 0.8621 0.0693 0.3424 0.036 Uiso 1 1 calc R . . . .
C31 C 0.7948(2) -0.0153(4) 0.3919(3) 0.0302(10) Uani 1 1 d . . . . .
C32 C 0.7370(2) -0.0121(3) 0.4303(3) 0.0308(10) Uani 1 1 d . . . . .
H32 H 0.7169 -0.0702 0.4444 0.037 Uiso 1 1 calc R . . . .
C33 C 0.7094(2) 0.0778(4) 0.4476(3) 0.0291(10) Uani 1 1 d . . . . .
H33 H 0.6707 0.0795 0.4728 0.035 Uiso 1 1 calc R . . . .
C34 C 0.8830(3) -0.1152(5) 0.3596(4) 0.0474(14) Uani 1 1 d . . . . .
H34A H 0.8891 -0.0952 0.3041 0.071 Uiso 1 1 calc GR . . . .
H34B H 0.8965 -0.1821 0.3661 0.071 Uiso 1 1 calc GR . . . .
H34C H 0.9067 -0.0733 0.3949 0.071 Uiso 1 1 calc GR . . . .
C35 C 0.6188(2) 0.3840(4) 0.7794(3) 0.0279(9) Uani 1 1 d . . . . .
C36 C 0.5716(2) 0.3176(4) 0.7985(3) 0.0380(12) Uani 1 1 d . . . . .
H36 H 0.5484 0.2898 0.7566 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5582(3) 0.2916(5) 0.8785(3) 0.0391(12) Uani 1 1 d . . . . .
H37 H 0.5261 0.2478 0.8899 0.047 Uiso 1 1 calc R . . . .
C38 C 0.5933(2) 0.3321(4) 0.9412(3) 0.0300(10) Uani 1 1 d . . . . .
C39 C 0.6405(2) 0.3976(4) 0.9249(3) 0.0302(10) Uani 1 1 d . . . . .
H39 H 0.6638 0.4245 0.9670 0.036 Uiso 1 1 calc R . . . .
C40 C 0.6528(2) 0.4229(4) 0.8442(3) 0.0288(10) Uani 1 1 d . . . . .
H40 H 0.6847 0.4671 0.8332 0.035 Uiso 1 1 calc R . . . .
C41 C 0.6113(3) 0.3419(5) 1.0848(4) 0.0482(15) Uani 1 1 d . . . . .
H41A H 0.6549 0.3287 1.0775 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.5973 0.3123 1.1345 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.6048 0.4117 1.0873 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.5948(2) 0.8269(4) 0.5763(3) 0.0298(10) Uani 1 1 d . . . . .
C43 C 0.5331(3) 0.8572(4) 0.5769(4) 0.0395(12) Uani 1 1 d . . . . .
H43 H 0.5029 0.8169 0.5538 0.047 Uiso 1 1 calc R . . . .
C44 C 0.5155(3) 0.9462(4) 0.6110(4) 0.0435(13) Uani 1 1 d . . . . .
H44 H 0.4738 0.9648 0.6109 0.052 Uiso 1 1 calc R . . . .
C45 C 0.5599(3) 1.0072(4) 0.6451(4) 0.0378(12) Uani 1 1 d . . . . .
C46 C 0.6223(3) 0.9800(4) 0.6432(4) 0.0399(13) Uani 1 1 d . . . . .
H46 H 0.6525 1.0213 0.6649 0.048 Uiso 1 1 calc R . . . .
C47 C 0.6391(2) 0.8900(4) 0.6085(3) 0.0350(11) Uani 1 1 d . . . . .
H47 H 0.6809 0.8721 0.6070 0.042 Uiso 1 1 calc R . . . .
C48 C 0.4820(3) 1.1181(5) 0.6908(6) 0.075(3) Uani 1 1 d . . . . .
H48A H 0.4649 1.1317 0.6380 0.112 Uiso 1 1 calc GR . . . .
H48B H 0.4776 1.1751 0.7248 0.112 Uiso 1 1 calc GR . . . .
H48C H 0.4601 1.0638 0.7149 0.112 Uiso 1 1 calc GR . . . .
C49 C 0.8400(3) 0.0770(5) 0.6607(5) 0.0505(15) Uani 1 1 d . . . . .
H49 H 0.8501 0.1435 0.6627 0.061 Uiso 1 1 calc R . . . .
C50 C 0.8173(4) 0.0296(5) 0.7291(4) 0.0544(17) Uani 1 1 d . . . . .
H50 H 0.8115 0.0646 0.7771 0.065 Uiso 1 1 calc R . . . .
C51 C 0.8033(3) -0.0695(5) 0.7266(4) 0.0527(16) Uani 1 1 d . . . . .
H51 H 0.7879 -0.1009 0.7727 0.063 Uiso 1 1 calc R . . . .
C52 C 0.8120(3) -0.1217(5) 0.6557(4) 0.0467(14) Uani 1 1 d . . . . .
H52 H 0.8034 -0.1887 0.6539 0.056 Uiso 1 1 calc R . . . .
C53 C 0.8336(4) -0.0742(6) 0.5877(4) 0.0550(17) Uani 1 1 d . . . . .
H53 H 0.8390 -0.1095 0.5398 0.066 Uiso 1 1 calc R . . . .
C54 C 0.8474(3) 0.0243(6) 0.5890(4) 0.0548(18) Uani 1 1 d . . . . .
H54 H 0.8617 0.0555 0.5422 0.066 Uiso 1 1 calc R . . . .


_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
Co1 N1 1.963(4) . ?
Co1 N2 1.975(4) . ?
Co1 N3 1.962(4) . ?
Co1 N4 1.960(4) . ?
Co1 C01U 1.969(5) . ?
F1 C01Q 1.359(7) . ?
O1 C24 1.370(6) . ?
O1 C27 1.438(7) . ?
O2 C31 1.376(6) . ?
O2 C34 1.424(7) . ?
O3 C38 1.370(6) . ?
O3 C41 1.428(7) . ?
O4 C45 1.365(6) . ?
O4 C48 1.426(8) . ?
N1 C1 1.398(6) . ?
N1 C4 1.389(6) . ?
N2 C16 1.383(6) . ?
N2 C19 1.384(6) . ?
N3 C11 1.394(6) . ?
N3 C14 1.384(6) . ?
N4 C6 1.397(6) . ?
N4 C9 1.381(6) . ?
C1 C2 1.428(7) . ?
C1 C20 1.383(7) . ?
C01F H01F 0.9300 . ?
C01F C015 1.382(9) . ?
C01F C018 1.402(8) . ?
C01N H01N 0.9300 . ?
C01N C01V 1.383(8) . ?
C01N C018 1.389(8) . ?
C01Q C01V 1.377(10) . ?
C01Q C015 1.349(10) . ?
C01U C01Y 1.326(8) . ?
C01U C018 1.480(8) . ?
C01V H01V 0.9300 . ?
C01Y H01A 0.9300 . ?
C01Y H01B 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.430(7) . ?
C4 C5 1.396(7) . ?
C5 C6 1.390(7) . ?
C5 C21 1.497(7) . ?
C6 C7 1.430(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.442(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.394(6) . ?
C10 C28 1.491(6) . ?
C11 C12 1.439(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(7) . ?
C14 C15 1.381(7) . ?
C015 H015 0.9300 . ?
C15 C16 1.392(7) . ?
C15 C35 1.487(6) . ?
C16 C17 1.433(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.453(7) . ?
C19 C20 1.381(7) . ?
C20 C42 1.489(7) . ?
C21 C22 1.406(7) . ?
C21 C26 1.386(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(8) . ?
C24 C25 1.389(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.392(7) . ?
C28 C33 1.402(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(7) . ?
C31 C32 1.394(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(7) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.393(7) . ?
C35 C40 1.396(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(7) . ?
C38 C39 1.375(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(7) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.388(7) . ?
C42 C47 1.388(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(8) . ?
C45 C46 1.391(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.397(8) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.386(10) . ?
C49 C54 1.388(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(11) . ?
C54 H54 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 Co1 N2 89.59(17) . . ?
N1 Co1 C01U 94.37(19) . . ?
N3 Co1 N1 170.80(17) . . ?
N3 Co1 N2 89.28(17) . . ?
N3 Co1 C01U 94.82(19) . . ?
N4 Co1 N1 89.58(16) . . ?
N4 Co1 N2 171.93(17) . . ?
N4 Co1 N3 90.26(16) . . ?
N4 Co1 C01U 92.29(19) . . ?
C01U Co1 N2 95.8(2) . . ?
C24 O1 C27 116.8(4) . . ?
C31 O2 C34 117.4(4) . . ?
C38 O3 C41 117.7(4) . . ?
C45 O4 C48 116.6(5) . . ?
C1 N1 Co1 128.4(3) . . ?
C4 N1 Co1 128.0(3) . . ?
C4 N1 C1 103.5(4) . . ?
C16 N2 Co1 127.3(3) . . ?
C16 N2 C19 105.0(4) . . ?
C19 N2 Co1 127.3(3) . . ?
C11 N3 Co1 127.7(3) . . ?
C14 N3 Co1 127.4(3) . . ?
C14 N3 C11 104.8(4) . . ?
C6 N4 Co1 127.2(3) . . ?
C9 N4 Co1 127.2(3) . . ?
C9 N4 C6 104.3(4) . . ?
N1 C1 C2 111.0(4) . . ?
C20 C1 N1 125.5(4) . . ?
C20 C1 C2 123.5(5) . . ?
C015 C01F H01F 119.6 . . ?
C015 C01F C018 120.8(6) . . ?
C018 C01F H01F 119.6 . . ?
C01V C01N H01N 119.5 . . ?
C01V C01N C018 121.0(6) . . ?
C018 C01N H01N 119.5 . . ?
F1 C01Q C01V 117.9(7) . . ?
C015 C01Q F1 119.8(7) . . ?
C015 C01Q C01V 122.3(6) . . ?
C01Y C01U Co1 119.1(4) . . ?
C01Y C01U C018 123.8(5) . . ?
C018 C01U Co1 117.0(4) . . ?
C01N C01V H01V 120.7 . . ?
C01Q C01V C01N 118.6(6) . . ?
C01Q C01V H01V 120.7 . . ?
C01U C01Y H01A 120.0 . . ?
C01U C01Y H01B 120.0 . . ?
H01A C01Y H01B 120.0 . . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.9(4) . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C3 111.4(4) . . ?
N1 C4 C5 125.2(4) . . ?
C5 C4 C3 123.3(5) . . ?
C4 C5 C21 118.7(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 C21 118.9(4) . . ?
N4 C6 C7 110.8(4) . . ?
C5 C6 N4 125.6(4) . . ?
C5 C6 C7 123.6(4) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 C6 107.1(4) . . ?
C8 C7 H7 126.5 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.2(4) . . ?
C9 C8 H8 126.4 . . ?
N4 C9 C8 110.6(4) . . ?
N4 C9 C10 126.3(4) . . ?
C10 C9 C8 123.0(4) . . ?
C9 C10 C11 121.9(4) . . ?
C9 C10 C28 119.2(4) . . ?
C11 C10 C28 119.0(4) . . ?
N3 C11 C10 125.6(4) . . ?
N3 C11 C12 110.1(4) . . ?
C10 C11 C12 124.1(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.0(4) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.1(4) . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C13 110.8(4) . . ?
C15 C14 N3 126.3(5) . . ?
C15 C14 C13 122.8(4) . . ?
C01F C015 H015 120.4 . . ?
C01Q C015 C01F 119.2(6) . . ?
C01Q C015 H015 120.4 . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 C35 120.3(4) . . ?
C16 C15 C35 117.5(4) . . ?
N2 C16 C15 125.4(4) . . ?
N2 C16 C17 110.8(4) . . ?
C15 C16 C17 123.7(5) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.3(5) . . ?
C18 C17 H17 126.4 . . ?
C17 C18 H18 126.6 . . ?
C17 C18 C19 106.8(5) . . ?
C19 C18 H18 126.6 . . ?
C01F C018 C01U 120.1(5) . . ?
C01N C018 C01F 118.0(5) . . ?
C01N C018 C01U 121.9(5) . . ?
N2 C19 C18 110.1(4) . . ?
C20 C19 N2 126.9(4) . . ?
C20 C19 C18 123.0(5) . . ?
C1 C20 C42 120.7(5) . . ?
C19 C20 C1 122.1(5) . . ?
C19 C20 C42 117.0(4) . . ?
C22 C21 C5 120.1(5) . . ?
C26 C21 C5 121.7(5) . . ?
C26 C21 C22 118.2(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
O1 C24 C23 115.2(5) . . ?
O1 C24 C25 124.8(5) . . ?
C25 C24 C23 120.0(4) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.8(5) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 120.6(4) . . ?
C29 C28 C33 118.0(4) . . ?
C33 C28 C10 121.4(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(5) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
O2 C31 C30 124.7(5) . . ?
O2 C31 C32 115.4(5) . . ?
C30 C31 C32 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C15 121.5(4) . . ?
C36 C35 C40 117.1(4) . . ?
C40 C35 C15 121.4(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(5) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(5) . . ?
C38 C37 H37 120.4 . . ?
O3 C38 C37 115.2(4) . . ?
O3 C38 C39 124.0(5) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.1(5) . . ?
C39 C40 H40 119.0 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C20 120.3(5) . . ?
C43 C42 C47 118.0(5) . . ?
C47 C42 C20 121.4(5) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
O4 C45 C44 123.6(5) . . ?
O4 C45 C46 116.6(5) . . ?
C44 C45 C46 119.7(5) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(5) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 121.3(5) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C54 119.3(7) . . ?
C54 C49 H49 120.4 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(6) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(7) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 120.3 . . ?
C53 C54 C49 119.5(7) . . ?
C53 C54 H54 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -177.9(3) . . . . ?
Co1 N1 C1 C20 1.2(7) . . . . ?
Co1 N1 C4 C3 176.9(3) . . . . ?
Co1 N1 C4 C5 -5.8(7) . . . . ?
Co1 N2 C16 C15 12.2(8) . . . . ?
Co1 N2 C16 C17 -171.9(4) . . . . ?
Co1 N2 C19 C18 173.6(4) . . . . ?
Co1 N2 C19 C20 -4.9(8) . . . . ?
Co1 N3 C11 C10 -5.2(7) . . . . ?
Co1 N3 C11 C12 -179.7(3) . . . . ?
Co1 N3 C14 C13 178.3(3) . . . . ?
Co1 N3 C14 C15 -4.5(7) . . . . ?
Co1 N4 C6 C5 11.8(7) . . . . ?
Co1 N4 C6 C7 -167.1(3) . . . . ?
Co1 N4 C9 C8 166.9(3) . . . . ?
Co1 N4 C9 C10 -13.0(7) . . . . ?
Co1 C01U C018 C01F -99.5(5) . . . . ?
Co1 C01U C018 C01N 82.8(5) . . . . ?
F1 C01Q C01V C01N 179.6(5) . . . . ?
F1 C01Q C015 C01F -179.7(6) . . . . ?
O1 C24 C25 C26 -179.8(5) . . . . ?
O2 C31 C32 C33 178.3(5) . . . . ?
O3 C38 C39 C40 180.0(5) . . . . ?
O4 C45 C46 C47 177.2(6) . . . . ?
N1 C1 C2 C3 2.2(6) . . . . ?
N1 C1 C20 C19 -4.1(8) . . . . ?
N1 C1 C20 C42 -179.8(5) . . . . ?
N1 C4 C5 C6 -4.0(8) . . . . ?
N1 C4 C5 C21 178.6(5) . . . . ?
N2 C16 C17 C18 -2.5(7) . . . . ?
N2 C19 C20 C1 6.1(9) . . . . ?
N2 C19 C20 C42 -178.1(5) . . . . ?
N3 C11 C12 C13 3.6(6) . . . . ?
N3 C14 C15 C16 -5.3(8) . . . . ?
N3 C14 C15 C35 178.3(5) . . . . ?
N4 C6 C7 C8 -0.4(6) . . . . ?
N4 C9 C10 C11 6.4(8) . . . . ?
N4 C9 C10 C28 -173.3(4) . . . . ?
C1 N1 C4 C3 0.6(5) . . . . ?
C1 N1 C4 C5 178.0(5) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C1 C20 C42 C43 88.1(7) . . . . ?
C1 C20 C42 C47 -98.4(6) . . . . ?
C01V C01N C018 C01F 1.4(7) . . . . ?
C01V C01N C018 C01U 179.2(5) . . . . ?
C01V C01Q C015 C01F 1.7(9) . . . . ?
C01Y C01U C018 C01F 77.8(8) . . . . ?
C01Y C01U C018 C01N -99.9(7) . . . . ?
C2 C1 C20 C19 175.0(5) . . . . ?
C2 C1 C20 C42 -0.7(8) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C2 C3 C4 C5 -176.7(5) . . . . ?
C3 C4 C5 C6 173.1(5) . . . . ?
C3 C4 C5 C21 -4.4(7) . . . . ?
C4 N1 C1 C2 -1.7(5) . . . . ?
C4 N1 C1 C20 177.5(5) . . . . ?
C4 C5 C6 N4 0.9(8) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C4 C5 C21 C22 -65.9(7) . . . . ?
C4 C5 C21 C26 114.3(6) . . . . ?
C5 C6 C7 C8 -179.3(5) . . . . ?
C5 C21 C22 C23 -179.6(5) . . . . ?
C5 C21 C26 C25 179.5(5) . . . . ?
C6 N4 C9 C8 -1.0(5) . . . . ?
C6 N4 C9 C10 179.0(5) . . . . ?
C6 C5 C21 C22 116.5(6) . . . . ?
C6 C5 C21 C26 -63.2(7) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 N4 0.8(6) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C8 C9 C10 C11 -173.6(5) . . . . ?
C8 C9 C10 C28 6.7(7) . . . . ?
C9 N4 C6 C5 179.8(5) . . . . ?
C9 N4 C6 C7 0.9(5) . . . . ?
C9 C10 C11 N3 3.0(8) . . . . ?
C9 C10 C11 C12 176.8(4) . . . . ?
C9 C10 C28 C29 57.6(6) . . . . ?
C9 C10 C28 C33 -122.7(5) . . . . ?
C10 C11 C12 C13 -171.1(5) . . . . ?
C10 C28 C29 C30 177.8(4) . . . . ?
C10 C28 C33 C32 -177.6(5) . . . . ?
C11 N3 C14 C13 1.8(5) . . . . ?
C11 N3 C14 C15 179.0(5) . . . . ?
C11 C10 C28 C29 -122.1(5) . . . . ?
C11 C10 C28 C33 57.6(7) . . . . ?
C11 C12 C13 C14 -2.3(6) . . . . ?
C12 C13 C14 N3 0.4(6) . . . . ?
C12 C13 C14 C15 -176.9(5) . . . . ?
C13 C14 C15 C16 171.5(5) . . . . ?
C13 C14 C15 C35 -4.9(7) . . . . ?
C14 N3 C11 C10 171.3(5) . . . . ?
C14 N3 C11 C12 -3.2(5) . . . . ?
C14 C15 C16 N2 1.3(9) . . . . ?
C14 C15 C16 C17 -174.0(5) . . . . ?
C14 C15 C35 C36 -72.7(7) . . . . ?
C14 C15 C35 C40 110.0(6) . . . . ?
C015 C01F C018 C01N -1.6(8) . . . . ?
C015 C01F C018 C01U -179.3(5) . . . . ?
C015 C01Q C01V C01N -1.8(9) . . . . ?
C15 C16 C17 C18 173.5(6) . . . . ?
C15 C35 C36 C37 -176.7(5) . . . . ?
C15 C35 C40 C39 177.1(5) . . . . ?
C16 N2 C19 C18 0.4(6) . . . . ?
C16 N2 C19 C20 -178.1(5) . . . . ?
C16 C15 C35 C36 110.8(6) . . . . ?
C16 C15 C35 C40 -66.5(7) . . . . ?
C16 C17 C18 C19 2.6(7) . . . . ?
C17 C18 C19 N2 -2.0(7) . . . . ?
C17 C18 C19 C20 176.6(5) . . . . ?
C18 C19 C20 C1 -172.2(5) . . . . ?
C18 C19 C20 C42 3.6(8) . . . . ?
C018 C01F C015 C01Q 0.0(9) . . . . ?
C018 C01N C01V C01Q 0.2(8) . . . . ?
C19 N2 C16 C15 -174.7(5) . . . . ?
C19 N2 C16 C17 1.2(6) . . . . ?
C19 C20 C42 C43 -87.8(6) . . . . ?
C19 C20 C42 C47 85.7(6) . . . . ?
C20 C1 C2 C3 -177.0(5) . . . . ?
C20 C42 C43 C44 171.5(5) . . . . ?
C20 C42 C47 C46 -171.4(5) . . . . ?
C21 C5 C6 N4 178.3(5) . . . . ?
C21 C5 C6 C7 -2.9(7) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C21 C26 C25 -0.3(8) . . . . ?
C22 C23 C24 O1 179.5(5) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C25 C26 C21 -0.4(8) . . . . ?
C26 C21 C22 C23 0.1(8) . . . . ?
C27 O1 C24 C23 -179.0(5) . . . . ?
C27 O1 C24 C25 2.0(8) . . . . ?
C28 C10 C11 N3 -177.3(4) . . . . ?
C28 C10 C11 C12 -3.5(7) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C29 C28 C33 C32 2.1(7) . . . . ?
C29 C30 C31 O2 -178.0(5) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 -1.4(8) . . . . ?
C31 C32 C33 C28 -0.5(8) . . . . ?
C33 C28 C29 C30 -1.9(7) . . . . ?
C34 O2 C31 C30 14.8(8) . . . . ?
C34 O2 C31 C32 -164.9(5) . . . . ?
C35 C15 C16 N2 177.8(5) . . . . ?
C35 C15 C16 C17 2.4(8) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C36 C35 C40 C39 -0.4(8) . . . . ?
C36 C37 C38 O3 -179.6(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 -0.1(8) . . . . ?
C38 C39 C40 C35 0.0(8) . . . . ?
C40 C35 C36 C37 0.7(8) . . . . ?
C41 O3 C38 C37 -179.4(5) . . . . ?
C41 O3 C38 C39 0.5(8) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C43 C42 C47 C46 2.2(8) . . . . ?
C43 C44 C45 O4 -177.1(6) . . . . ?
C43 C44 C45 C46 1.6(10) . . . . ?
C44 C45 C46 C47 -1.5(10) . . . . ?
C45 C46 C47 C42 -0.4(9) . . . . ?
C47 C42 C43 C44 -2.2(9) . . . . ?
C48 O4 C45 C44 3.6(10) . . . . ?
C48 O4 C45 C46 -175.1(7) . . . . ?
C49 C50 C51 C52 0.3(11) . . . . ?
C50 C49 C54 C53 -1.5(10) . . . . ?
C50 C51 C52 C53 -1.2(10) . . . . ?
C51 C52 C53 C54 0.8(10) . . . . ?
C52 C53 C54 C49 0.6(10) . . . . ?
C54 C49 C50 C51 1.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Light-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_mx4830a_sq
_database_code_depnum_ccdc_archive 'CCDC 1540845'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        (TPFC)Sn-Co(TAP)
_chemical_formula_moiety         'C85 H44 Co F15 N8 O4 Sn'
_chemical_formula_sum            'C85 H44 Co F15 N8 O4 Sn'
_chemical_formula_weight         1703.90
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.250(5)
_cell_length_b                   13.082(3)
_cell_length_c                   32.044(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.735(4)
_cell_angle_gamma                90
_cell_volume                     7181(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18067
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4497
_cell_measurement_theta_min      1.1887
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.409
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1782
	          2theta: -19.9782
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1782
	          2theta: -19.9782
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             16990
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0549
_diffrn_orient_matrix_UB_12      -0.0114
_diffrn_orient_matrix_UB_13      -0.0163
_diffrn_orient_matrix_UB_21      -0.0212
_diffrn_orient_matrix_UB_22      -0.0698
_diffrn_orient_matrix_UB_23      -0.0227
_diffrn_orient_matrix_UB_31      -0.0027
_diffrn_orient_matrix_UB_32      0.0104
_diffrn_orient_matrix_UB_33      -0.0295
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13607
_reflns_number_total             16271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         16271
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0940
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+20.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2127
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C74 = C79-C78 = C78-C77
 1.39 with sigma of 0.01
 C79A-C78A = C78A-C77 = C77-C76
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F6 \\sim F7 \\sim F9 \\sim F10 \\sim C75 \\sim C76 \\sim C78 \\sim C79 \\sim
C76A \\sim C75A \\sim F6A \\sim F7A \\sim F10A \\sim F9A \\sim C79A \\sim C78A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C75A)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F9)=Sof(F10)=Sof(C78)=Sof(C79)=Sof(C76A)=Sof(C75A)=Sof(F6A)=Sof(F7A)=1-
 FVAR(1)
 Sof(F6)=Sof(F7)=Sof(C75)=Sof(C76)=Sof(F10A)=Sof(F9A)=Sof(C79A)=Sof(C78A)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C4AA(H4AA), C5AA(H5AA), C12(H12), C13(H13), C17(H17),
 C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32),
  C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44),
 C46(H46), C47(H47), C50(H50), C51(H51), C55(H55), C56(H56), C60(H60), C61(H61),
  C65(H65), C66(H66)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.65319(2) 0.27325(3) 0.61020(2) 0.04015(13) Uani 1 1 d . . . . .
Co1 Co 0.65127(4) 0.40446(6) 0.55528(2) 0.03668(19) Uani 1 1 d . . . . .
F1 F 0.4088(3) 0.1444(4) 0.70449(15) 0.0790(13) Uani 1 1 d . . . . .
F2 F 0.2797(3) 0.1730(5) 0.74287(17) 0.110(2) Uani 1 1 d . . . . .
F3 F 0.2139(3) 0.3604(6) 0.74512(18) 0.126(2) Uani 1 1 d . . . . .
F4 F 0.2788(3) 0.5215(5) 0.70801(17) 0.1025(18) Uani 1 1 d . . . . .
F5 F 0.4041(3) 0.4946(3) 0.66743(13) 0.0702(11) Uani 1 1 d . . . . .
F6 F 0.8246(11) 0.5350(9) 0.7240(4) 0.108(5) Uani 0.466(12) 1 d . U P A 1
F7 F 0.9061(13) 0.5835(12) 0.7977(5) 0.131(6) Uani 0.466(12) 1 d . U P A 1
F8 F 0.9345(4) 0.4447(6) 0.85878(19) 0.148(3) Uani 1 1 d . U . . .
F9 F 0.8365(10) 0.2871(13) 0.8555(4) 0.118(5) Uani 0.534(12) 1 d . U P A 2
F10 F 0.7506(7) 0.2377(10) 0.7828(3) 0.085(3) Uani 0.534(12) 1 d . U P A 2
F11 F 0.9291(3) 0.1403(4) 0.55397(16) 0.0839(14) Uani 1 1 d . . . . .
F12 F 1.0425(2) 0.0079(4) 0.53870(16) 0.0890(15) Uani 1 1 d . . . . .
F13 F 1.0321(3) -0.1928(4) 0.56073(17) 0.0894(15) Uani 1 1 d . . . . .
F14 F 0.9117(3) -0.2561(3) 0.60068(18) 0.0863(15) Uani 1 1 d . . . . .
F15 F 0.7993(2) -0.1256(3) 0.61706(15) 0.0760(13) Uani 1 1 d . . . . .
O1 O 0.7501(3) -0.0496(4) 0.35225(18) 0.0786(16) Uani 1 1 d . . . . .
O2 O 0.1300(2) 0.2860(4) 0.49564(15) 0.0606(12) Uani 1 1 d . . . . .
O3 O 0.5612(3) 0.9619(4) 0.71080(15) 0.0667(14) Uani 1 1 d . . . . .
O4 O 1.1750(2) 0.4786(5) 0.62289(16) 0.0711(15) Uani 1 1 d . . . . .
N1 N 0.7436(3) 0.3553(4) 0.53127(15) 0.0403(11) Uani 1 1 d . . . . .
N2 N 0.5849(2) 0.3209(4) 0.51477(14) 0.0387(10) Uani 1 1 d . . . . .
N3 N 0.5574(2) 0.4720(4) 0.57152(14) 0.0383(10) Uani 1 1 d . . . . .
N4 N 0.7171(2) 0.4916(4) 0.59432(14) 0.0398(11) Uani 1 1 d . . . . .
N5 N 0.5401(3) 0.2087(4) 0.60825(16) 0.0449(12) Uani 1 1 d . . . . .
N6 N 0.6593(3) 0.1269(4) 0.58338(16) 0.0452(12) Uani 1 1 d . . . . .
N7 N 0.7614(3) 0.2238(4) 0.64216(16) 0.0457(12) Uani 1 1 d . . . . .
N8 N 0.6264(3) 0.3197(4) 0.66986(16) 0.0474(12) Uani 1 1 d . . . . .
C1 C 0.8213(3) 0.3829(5) 0.5434(2) 0.0482(15) Uani 1 1 d . . . . .
C0AA C 0.8699(3) 0.3385(6) 0.5149(2) 0.0560(17) Uani 1 1 d . . . . .
H0AA H 0.9236 0.3471 0.5158 0.067 Uiso 1 1 calc R . . . .
C1AA C 0.8252(4) 0.2831(5) 0.4868(2) 0.0534(16) Uani 1 1 d . . . . .
H1AA H 0.8417 0.2468 0.4645 0.064 Uiso 1 1 calc R . . . .
C2AA C 0.7472(3) 0.2895(5) 0.49724(19) 0.0456(14) Uani 1 1 d . . . . .
C3AA C 0.6845(3) 0.2351(5) 0.47732(18) 0.0429(13) Uani 1 1 d . . . . .
C6 C 0.6089(3) 0.2473(5) 0.48688(18) 0.0416(13) Uani 1 1 d . . . . .
C4AA C 0.5430(3) 0.1910(5) 0.46786(19) 0.0454(14) Uani 1 1 d . . . . .
H4AA H 0.5442 0.1380 0.4486 0.055 Uiso 1 1 calc R . . . .
C5AA C 0.4789(4) 0.2285(5) 0.4829(2) 0.0483(14) Uani 1 1 d . . . . .
H5AA H 0.4278 0.2058 0.4762 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5043(3) 0.3098(5) 0.51122(18) 0.0406(12) Uani 1 1 d . . . . .
C10 C 0.4525(3) 0.3737(5) 0.52990(18) 0.0408(13) Uani 1 1 d . . . . .
C11 C 0.4802(3) 0.4547(5) 0.55530(18) 0.0411(13) Uani 1 1 d . . . . .
C12 C 0.4310(3) 0.5328(5) 0.56929(18) 0.0436(13) Uani 1 1 d . . . . .
H12 H 0.3773 0.5387 0.5622 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4768(3) 0.5959(5) 0.59447(18) 0.0427(13) Uani 1 1 d . . . . .
H13 H 0.4605 0.6539 0.6078 0.051 Uiso 1 1 calc R . . . .
C14 C 0.5554(3) 0.5576(5) 0.59713(17) 0.0390(12) Uani 1 1 d . . . . .
C15 C 0.6183(3) 0.6016(4) 0.62178(17) 0.0381(12) Uani 1 1 d . . . . .
C16 C 0.6942(3) 0.5651(5) 0.62128(18) 0.0409(13) Uani 1 1 d . . . . .
C17 C 0.7605(4) 0.6075(5) 0.6467(2) 0.0509(15) Uani 1 1 d . . . . .
H17 H 0.7596 0.6571 0.6674 0.061 Uiso 1 1 calc R . . . .
C18 C 0.8242(4) 0.5620(5) 0.6349(2) 0.0529(16) Uani 1 1 d . . . . .
H18 H 0.8756 0.5741 0.6460 0.063 Uiso 1 1 calc R . . . .
C19 C 0.7986(3) 0.4915(5) 0.60216(19) 0.0435(13) Uani 1 1 d . . . . .
C20 C 0.8482(3) 0.4410(5) 0.5779(2) 0.0488(15) Uani 1 1 d . . . . .
C21 C 0.7002(3) 0.1587(5) 0.4444(2) 0.0452(14) Uani 1 1 d . . . . .
C22 C 0.7502(4) 0.0767(5) 0.4555(2) 0.0535(16) Uani 1 1 d . . . . .
H22 H 0.7725 0.0700 0.4833 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7673(4) 0.0042(6) 0.4256(2) 0.0610(18) Uani 1 1 d . . . . .
H23 H 0.7994 -0.0512 0.4336 0.073 Uiso 1 1 calc R . . . .
C24 C 0.7364(4) 0.0160(6) 0.3847(2) 0.0619(19) Uani 1 1 d . . . . .
C25 C 0.6864(5) 0.0958(7) 0.3725(2) 0.072(2) Uani 1 1 d . . . . .
H25 H 0.6642 0.1015 0.3447 0.086 Uiso 1 1 calc R . . . .
C26 C 0.6693(4) 0.1680(6) 0.4024(2) 0.0576(18) Uani 1 1 d . . . . .
H26 H 0.6369 0.2229 0.3940 0.069 Uiso 1 1 calc R . . . .
C27 C 0.8037(6) -0.1318(8) 0.3626(3) 0.104(4) Uani 1 1 d . . . . .
H27A H 0.8099 -0.1703 0.3377 0.156 Uiso 1 1 calc GR . . . .
H27B H 0.7839 -0.1757 0.3829 0.156 Uiso 1 1 calc GR . . . .
H27C H 0.8534 -0.1047 0.3741 0.156 Uiso 1 1 calc GR . . . .
C28 C 0.3667(3) 0.3562(5) 0.52132(18) 0.0418(13) Uani 1 1 d . . . . .
C29 C 0.3293(3) 0.3458(5) 0.48093(19) 0.0474(14) Uani 1 1 d . . . . .
H29 H 0.3581 0.3535 0.4584 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2502(4) 0.3241(5) 0.4731(2) 0.0504(15) Uani 1 1 d . . . . .
H30 H 0.2266 0.3181 0.4456 0.060 Uiso 1 1 calc R . . . .
C31 C 0.2068(3) 0.3116(5) 0.5062(2) 0.0511(15) Uani 1 1 d . . . . .
C32 C 0.2411(4) 0.3268(5) 0.5468(2) 0.0529(16) Uani 1 1 d . . . . .
H32 H 0.2114 0.3230 0.5692 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3210(3) 0.3480(5) 0.5540(2) 0.0476(14) Uani 1 1 d . . . . .
H33 H 0.3441 0.3569 0.5814 0.057 Uiso 1 1 calc R . . . .
C34 C 0.0848(4) 0.2655(7) 0.5287(3) 0.071(2) Uani 1 1 d . . . . .
H34A H 0.0336 0.2435 0.5173 0.107 Uiso 1 1 calc GR . . . .
H34B H 0.0806 0.3265 0.5450 0.107 Uiso 1 1 calc GR . . . .
H34C H 0.1095 0.2127 0.5464 0.107 Uiso 1 1 calc GR . . . .
C35 C 0.6048(3) 0.6960(5) 0.64554(18) 0.0429(13) Uani 1 1 d . . . . .
C36 C 0.5582(4) 0.6961(5) 0.6783(2) 0.0528(16) Uani 1 1 d . . . . .
H36 H 0.5365 0.6352 0.6864 0.063 Uiso 1 1 calc R . . . .
C37 C 0.5439(4) 0.7857(5) 0.6988(2) 0.0569(17) Uani 1 1 d . . . . .
H37 H 0.5122 0.7847 0.7203 0.068 Uiso 1 1 calc R . . . .
C38 C 0.5764(4) 0.8777(5) 0.68746(19) 0.0471(14) Uani 1 1 d . . . . .
C39 C 0.6214(4) 0.8793(5) 0.65485(19) 0.0484(14) Uani 1 1 d . . . . .
H39 H 0.6433 0.9400 0.6467 0.058 Uiso 1 1 calc R . . . .
C40 C 0.6336(4) 0.7881(5) 0.63419(19) 0.0475(14) Uani 1 1 d . . . . .
H40 H 0.6627 0.7899 0.6115 0.057 Uiso 1 1 calc R . . . .
C41 C 0.5922(5) 1.0573(6) 0.7003(3) 0.077(2) Uani 1 1 d . . . . .
H41A H 0.5723 1.0749 0.6720 0.115 Uiso 1 1 calc GR . . . .
H41B H 0.6481 1.0531 0.7027 0.115 Uiso 1 1 calc GR . . . .
H41C H 0.5771 1.1088 0.7191 0.115 Uiso 1 1 calc GR . . . .
C42 C 0.9353(3) 0.4543(5) 0.5888(2) 0.0483(14) Uani 1 1 d . . . . .
C43 C 0.9759(4) 0.3901(7) 0.6187(2) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.9495 0.3390 0.6314 0.088 Uiso 1 1 calc R . . . .
C44 C 1.0557(4) 0.4026(7) 0.6295(3) 0.083(3) Uani 1 1 d . . . . .
H44 H 1.0819 0.3608 0.6499 0.099 Uiso 1 1 calc R . . . .
C45 C 1.0961(4) 0.4753(6) 0.6105(2) 0.0569(17) Uani 1 1 d . . . . .
C46 C 1.0575(4) 0.5377(5) 0.5807(3) 0.0613(18) Uani 1 1 d . . . . .
H46 H 1.0845 0.5873 0.5675 0.074 Uiso 1 1 calc R . . . .
C47 C 0.9766(4) 0.5260(6) 0.5703(2) 0.0605(18) Uani 1 1 d . . . . .
H47 H 0.9505 0.5688 0.5502 0.073 Uiso 1 1 calc R . . . .
C48 C 1.2180(4) 0.5564(7) 0.6051(3) 0.084(3) Uani 1 1 d . . . . .
H48A H 1.2143 0.5470 0.5752 0.126 Uiso 1 1 calc GR . . . .
H48B H 1.2717 0.5528 0.6168 0.126 Uiso 1 1 calc GR . . . .
H48C H 1.1970 0.6220 0.6111 0.126 Uiso 1 1 calc GR . . . .
C49 C 0.5231(3) 0.1295(5) 0.5812(2) 0.0481(14) Uani 1 1 d . . . . .
C50 C 0.4435(4) 0.1039(5) 0.5813(2) 0.0526(16) Uani 1 1 d . . . . .
H50 H 0.4163 0.0539 0.5650 0.063 Uiso 1 1 calc R . . . .
C51 C 0.4138(4) 0.1674(5) 0.6100(2) 0.0552(16) Uani 1 1 d . . . . .
H51 H 0.3628 0.1676 0.6168 0.066 Uiso 1 1 calc R . . . .
C52 C 0.4757(3) 0.2329(5) 0.6276(2) 0.0467(14) Uani 1 1 d . . . . .
C53 C 0.4816(3) 0.3013(5) 0.66128(19) 0.0446(13) Uani 1 1 d . . . . .
C54 C 0.5519(4) 0.3434(5) 0.68079(18) 0.0454(14) Uani 1 1 d . . . . .
C55 C 0.5627(4) 0.4024(5) 0.71842(19) 0.0493(15) Uani 1 1 d . . . . .
H55 H 0.5229 0.4301 0.7321 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6402(4) 0.4119(5) 0.7311(2) 0.0540(16) Uani 1 1 d . . . . .
H56 H 0.6627 0.4473 0.7546 0.065 Uiso 1 1 calc R . . . .
C57 C 0.6813(4) 0.3570(5) 0.70140(18) 0.0477(14) Uani 1 1 d . . . . .
C58 C 0.7612(4) 0.3318(5) 0.7058(2) 0.0516(15) Uani 1 1 d . . . . .
C59 C 0.7981(4) 0.2663(5) 0.6791(2) 0.0513(15) Uani 1 1 d . . . . .
C60 C 0.8755(4) 0.2240(6) 0.6864(2) 0.0591(18) Uani 1 1 d . . . . .
H60 H 0.9130 0.2397 0.7087 0.071 Uiso 1 1 calc R . . . .
C61 C 0.8837(4) 0.1577(5) 0.6553(2) 0.0543(16) Uani 1 1 d . . . . .
H61 H 0.9285 0.1201 0.6525 0.065 Uiso 1 1 calc R . . . .
C62 C 0.8133(3) 0.1536(5) 0.62700(19) 0.0447(13) Uani 1 1 d . . . . .
C63 C 0.7956(3) 0.0834(5) 0.5944(2) 0.0464(14) Uani 1 1 d . . . . .
C64 C 0.7199(3) 0.0664(5) 0.57341(19) 0.0436(13) Uani 1 1 d . . . . .
C65 C 0.6871(4) -0.0126(5) 0.5466(2) 0.0538(16) Uani 1 1 d . . . . .
H65 H 0.7146 -0.0634 0.5343 0.065 Uiso 1 1 calc R . . . .
C66 C 0.6072(4) -0.0008(5) 0.5420(2) 0.0541(16) Uani 1 1 d . . . . .
H66 H 0.5711 -0.0418 0.5259 0.065 Uiso 1 1 calc R . . . .
C67 C 0.5898(3) 0.0845(5) 0.56608(19) 0.0441(13) Uani 1 1 d . . . . .
C68 C 0.4098(4) 0.3190(6) 0.6831(2) 0.0531(16) Uani 1 1 d . . . . .
C69 C 0.3756(4) 0.2374(7) 0.7027(2) 0.065(2) Uani 1 1 d . . . . .
C70 C 0.3100(5) 0.2509(8) 0.7232(3) 0.077(2) Uani 1 1 d . . . . .
C71 C 0.2780(5) 0.3461(9) 0.7249(3) 0.085(3) Uani 1 1 d . . . . .
C72 C 0.3088(4) 0.4280(8) 0.7056(2) 0.074(2) Uani 1 1 d . . . . .
C73 C 0.3743(4) 0.4129(6) 0.6851(2) 0.0566(17) Uani 1 1 d . . . . .
C74 C 0.8080(4) 0.3639(6) 0.7459(2) 0.0570(17) Uani 1 1 d D . . . .
C75 C 0.8318(14) 0.4607(18) 0.7538(7) 0.078(5) Uani 0.466(12) 1 d . U P A 1
C76 C 0.8713(14) 0.4912(15) 0.7917(6) 0.086(5) Uani 0.466(12) 1 d D U P A 1
C77 C 0.8941(6) 0.4189(7) 0.8221(3) 0.102(3) Uani 1 1 d D . . . .
C78 C 0.8447(12) 0.3367(14) 0.8212(7) 0.079(5) Uani 0.534(12) 1 d D U P A 2
C79 C 0.8004(12) 0.3147(15) 0.7833(4) 0.067(4) Uani 0.534(12) 1 d D U P A 2
C80 C 0.8593(3) 0.0115(5) 0.5847(2) 0.0493(15) Uani 1 1 d . . . . .
C81 C 0.9219(4) 0.0418(6) 0.5648(2) 0.0592(18) Uani 1 1 d . . . . .
C82 C 0.9800(4) -0.0251(7) 0.5572(2) 0.064(2) Uani 1 1 d . . . . .
C83 C 0.9753(4) -0.1249(6) 0.5679(2) 0.063(2) Uani 1 1 d . . . . .
C84 C 0.9156(4) -0.1585(5) 0.5883(3) 0.0621(18) Uani 1 1 d . . . . .
C85 C 0.8582(4) -0.0892(5) 0.5964(2) 0.0551(16) Uani 1 1 d . . . . .
C76A C 0.9103(14) 0.4687(17) 0.7866(6) 0.093(5) Uani 0.534(12) 1 d . U P A 2
C75A C 0.8661(13) 0.4394(18) 0.7486(7) 0.086(5) Uani 0.534(12) 1 d . U P A 2
F6A F 0.8829(9) 0.4885(13) 0.7135(4) 0.138(6) Uani 0.534(12) 1 d . U P A 2
F7A F 0.9667(12) 0.5428(15) 0.7854(6) 0.173(7) Uani 0.534(12) 1 d . U P A 2
F10A F 0.7967(12) 0.1978(13) 0.7737(5) 0.119(5) Uani 0.466(12) 1 d . U P A 1
F9A F 0.8760(12) 0.2514(15) 0.8485(6) 0.125(6) Uani 0.466(12) 1 d . U P A 1
C79A C 0.8203(14) 0.2956(19) 0.7780(6) 0.067(5) Uani 0.466(12) 1 d D U P A 1
C78A C 0.8618(15) 0.3230(13) 0.8162(8) 0.075(5) Uani 0.466(12) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Co1 2.4559(10) . ?
Sn1 N5 2.120(5) . ?
Sn1 N6 2.107(5) . ?
Sn1 N7 2.122(5) . ?
Sn1 N8 2.108(5) . ?
Co1 N1 1.957(4) . ?
Co1 N2 1.960(5) . ?
Co1 N3 1.967(4) . ?
Co1 N4 1.955(5) . ?
F1 C69 1.343(9) . ?
F2 C70 1.336(10) . ?
F3 C71 1.358(8) . ?
F4 C72 1.334(10) . ?
F5 C73 1.340(8) . ?
F6 C75 1.36(3) . ?
F7 C76 1.35(2) . ?
F8 C77 1.336(9) . ?
F9 C78 1.30(2) . ?
F10 C79 1.32(2) . ?
F11 C81 1.344(8) . ?
F12 C82 1.360(8) . ?
F13 C83 1.362(7) . ?
F14 C84 1.342(8) . ?
F15 C85 1.361(7) . ?
O1 C24 1.391(8) . ?
O1 C27 1.432(10) . ?
O2 C31 1.370(7) . ?
O2 C34 1.413(9) . ?
O3 C38 1.373(7) . ?
O3 C41 1.413(8) . ?
O4 C45 1.374(7) . ?
O4 C48 1.418(10) . ?
N1 C1 1.398(7) . ?
N1 C2AA 1.396(8) . ?
N2 C6 1.408(7) . ?
N2 C9 1.390(7) . ?
N3 C11 1.390(7) . ?
N3 C14 1.391(7) . ?
N4 C16 1.381(7) . ?
N4 C19 1.399(7) . ?
N5 C49 1.360(8) . ?
N5 C52 1.371(7) . ?
N6 C64 1.379(7) . ?
N6 C67 1.377(7) . ?
N7 C59 1.390(8) . ?
N7 C62 1.408(7) . ?
N8 C54 1.405(7) . ?
N8 C57 1.389(8) . ?
C1 C0AA 1.434(8) . ?
C1 C20 1.377(9) . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.329(9) . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.426(8) . ?
C2AA C3AA 1.385(8) . ?
C3AA C6 1.385(8) . ?
C3AA C21 1.501(8) . ?
C6 C4AA 1.429(8) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.350(8) . ?
C5AA H5AA 0.9300 . ?
C5AA C9 1.432(8) . ?
C9 C10 1.408(8) . ?
C10 C11 1.387(8) . ?
C10 C28 1.491(7) . ?
C11 C12 1.434(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.439(7) . ?
C14 C15 1.389(8) . ?
C15 C16 1.396(7) . ?
C15 C35 1.483(8) . ?
C16 C17 1.435(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.343(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.426(9) . ?
C19 C20 1.388(8) . ?
C20 C42 1.512(8) . ?
C21 C22 1.397(8) . ?
C21 C26 1.394(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(10) . ?
C24 C25 1.381(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(9) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.383(8) . ?
C28 C33 1.386(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(9) . ?
C31 C32 1.380(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(8) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.396(8) . ?
C35 C40 1.368(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(9) . ?
C38 C39 1.373(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(9) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.399(9) . ?
C42 C47 1.354(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.365(10) . ?
C45 C46 1.367(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.406(9) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.413(8) . ?
C49 C67 1.427(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.431(9) . ?
C52 C53 1.398(9) . ?
C53 C54 1.411(8) . ?
C53 C68 1.509(8) . ?
C54 C55 1.426(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.356(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.443(9) . ?
C57 C58 1.408(9) . ?
C58 C59 1.415(9) . ?
C58 C74 1.496(9) . ?
C59 C60 1.440(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.342(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.428(8) . ?
C62 C63 1.399(9) . ?
C63 C64 1.415(8) . ?
C63 C80 1.506(8) . ?
C64 C65 1.419(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.378(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.407(9) . ?
C68 C69 1.403(10) . ?
C68 C73 1.377(10) . ?
C69 C70 1.385(10) . ?
C70 C71 1.367(13) . ?
C71 C72 1.375(13) . ?
C72 C73 1.387(9) . ?
C74 C75 1.35(2) . ?
C74 C79 1.380(10) . ?
C74 C75A 1.40(2) . ?
C74 C79A 1.36(2) . ?
C75 C76 1.38(3) . ?
C76 C77 1.383(10) . ?
C77 C78 1.370(10) . ?
C77 C76A 1.37(2) . ?
C77 C78A 1.377(10) . ?
C78 C79 1.387(9) . ?
C80 C81 1.376(9) . ?
C80 C85 1.371(9) . ?
C81 C82 1.373(9) . ?
C82 C83 1.356(11) . ?
C83 C84 1.356(10) . ?
C84 C85 1.389(9) . ?
C76A C75A 1.41(3) . ?
C76A F7A 1.38(2) . ?
C75A F6A 1.35(2) . ?
F10A C79A 1.34(3) . ?
F9A C78A 1.39(3) . ?
C79A C78A 1.392(10) . ?

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
N5 Sn1 Co1 108.80(14) . . ?
N5 Sn1 N7 130.3(2) . . ?
N6 Sn1 Co1 109.88(14) . . ?
N6 Sn1 N5 73.47(18) . . ?
N6 Sn1 N7 80.60(19) . . ?
N6 Sn1 N8 131.2(2) . . ?
N7 Sn1 Co1 119.75(14) . . ?
N8 Sn1 Co1 117.54(15) . . ?
N8 Sn1 N5 80.96(19) . . ?
N8 Sn1 N7 85.66(19) . . ?
N1 Co1 Sn1 96.26(14) . . ?
N1 Co1 N2 89.73(19) . . ?
N1 Co1 N3 169.9(2) . . ?
N2 Co1 Sn1 92.44(14) . . ?
N2 Co1 N3 89.50(19) . . ?
N3 Co1 Sn1 93.83(14) . . ?
N4 Co1 Sn1 89.48(14) . . ?
N4 Co1 N1 90.3(2) . . ?
N4 Co1 N2 178.1(2) . . ?
N4 Co1 N3 90.15(19) . . ?
C24 O1 C27 116.9(7) . . ?
C31 O2 C34 117.6(5) . . ?
C38 O3 C41 118.5(5) . . ?
C45 O4 C48 116.9(6) . . ?
C1 N1 Co1 127.1(4) . . ?
C2AA N1 Co1 128.5(4) . . ?
C2AA N1 C1 104.4(5) . . ?
C6 N2 Co1 127.6(3) . . ?
C9 N2 Co1 127.9(4) . . ?
C9 N2 C6 104.0(5) . . ?
C11 N3 Co1 127.6(4) . . ?
C11 N3 C14 105.2(4) . . ?
C14 N3 Co1 126.6(4) . . ?
C16 N4 Co1 128.3(4) . . ?
C16 N4 C19 104.1(5) . . ?
C19 N4 Co1 127.6(4) . . ?
C49 N5 Sn1 116.8(4) . . ?
C49 N5 C52 109.7(5) . . ?
C52 N5 Sn1 133.4(4) . . ?
C64 N6 Sn1 133.8(4) . . ?
C67 N6 Sn1 116.6(4) . . ?
C67 N6 C64 108.9(5) . . ?
C59 N7 Sn1 125.1(4) . . ?
C59 N7 C62 108.1(5) . . ?
C62 N7 Sn1 126.3(4) . . ?
C54 N8 Sn1 126.4(4) . . ?
C57 N8 Sn1 123.9(4) . . ?
C57 N8 C54 107.8(5) . . ?
N1 C1 C0AA 109.3(6) . . ?
C20 C1 N1 126.1(5) . . ?
C20 C1 C0AA 124.6(6) . . ?
C1 C0AA H0AA 125.8 . . ?
C1AA C0AA C1 108.4(5) . . ?
C1AA C0AA H0AA 125.8 . . ?
C0AA C1AA H1AA 126.3 . . ?
C0AA C1AA C2AA 107.3(6) . . ?
C2AA C1AA H1AA 126.3 . . ?
N1 C2AA C1AA 110.4(5) . . ?
C3AA C2AA N1 125.0(5) . . ?
C3AA C2AA C1AA 124.6(6) . . ?
C2AA C3AA C21 118.1(5) . . ?
C6 C3AA C2AA 122.9(5) . . ?
C6 C3AA C21 118.9(5) . . ?
N2 C6 C4AA 110.2(5) . . ?
C3AA C6 N2 125.0(5) . . ?
C3AA C6 C4AA 124.7(5) . . ?
C6 C4AA H4AA 126.2 . . ?
C5AA C4AA C6 107.7(5) . . ?
C5AA C4AA H4AA 126.2 . . ?
C4AA C5AA H5AA 126.5 . . ?
C4AA C5AA C9 107.1(5) . . ?
C9 C5AA H5AA 126.5 . . ?
N2 C9 C5AA 111.0(5) . . ?
N2 C9 C10 125.6(5) . . ?
C10 C9 C5AA 123.2(5) . . ?
C9 C10 C28 119.8(5) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 C28 119.5(5) . . ?
N3 C11 C12 110.1(5) . . ?
C10 C11 N3 126.4(5) . . ?
C10 C11 C12 123.5(5) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.3(5) . . ?
C13 C12 H12 126.4 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.8(5) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 109.5(5) . . ?
C15 C14 N3 126.7(5) . . ?
C15 C14 C13 123.8(5) . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 C35 118.6(5) . . ?
C16 C15 C35 119.6(5) . . ?
N4 C16 C15 125.6(5) . . ?
N4 C16 C17 110.9(5) . . ?
C15 C16 C17 123.2(5) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 107.0(6) . . ?
C18 C17 H17 126.5 . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.5(5) . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C18 110.4(5) . . ?
C20 C19 N4 124.9(6) . . ?
C20 C19 C18 124.1(5) . . ?
C1 C20 C19 122.6(5) . . ?
C1 C20 C42 118.8(5) . . ?
C19 C20 C42 118.5(6) . . ?
C22 C21 C3AA 119.2(6) . . ?
C26 C21 C3AA 122.8(6) . . ?
C26 C21 C22 117.9(6) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 O1 124.5(7) . . ?
C23 C24 C25 121.2(7) . . ?
C25 C24 O1 114.2(7) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.9(7) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 122.1(5) . . ?
C29 C28 C33 117.1(5) . . ?
C33 C28 C10 120.8(5) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(6) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
O2 C31 C30 115.9(6) . . ?
O2 C31 C32 124.3(6) . . ?
C30 C31 C32 119.8(6) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(6) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.8(6) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C15 121.7(6) . . ?
C40 C35 C15 120.9(5) . . ?
C40 C35 C36 117.3(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.6 . . ?
O3 C38 C37 116.3(5) . . ?
C39 C38 O3 124.3(6) . . ?
C39 C38 C37 119.4(6) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C35 C40 C39 123.3(6) . . ?
C35 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C20 119.5(6) . . ?
C47 C42 C20 122.5(6) . . ?
C47 C42 C43 117.9(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 O4 115.7(7) . . ?
C44 C45 C46 119.7(6) . . ?
C46 C45 O4 124.7(7) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 122.1(7) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C50 108.5(5) . . ?
N5 C49 C67 114.1(5) . . ?
C50 C49 C67 136.4(6) . . ?
C49 C50 H50 126.4 . . ?
C51 C50 C49 107.1(6) . . ?
C51 C50 H50 126.4 . . ?
C50 C51 H51 126.2 . . ?
C50 C51 C52 107.6(6) . . ?
C52 C51 H51 126.2 . . ?
N5 C52 C51 107.0(5) . . ?
N5 C52 C53 120.5(6) . . ?
C53 C52 C51 132.0(6) . . ?
C52 C53 C54 125.0(5) . . ?
C52 C53 C68 117.9(6) . . ?
C54 C53 C68 116.4(5) . . ?
N8 C54 C53 124.6(5) . . ?
N8 C54 C55 107.3(5) . . ?
C53 C54 C55 127.3(6) . . ?
C54 C55 H55 125.4 . . ?
C56 C55 C54 109.2(6) . . ?
C56 C55 H55 125.4 . . ?
C55 C56 H56 126.3 . . ?
C55 C56 C57 107.4(6) . . ?
C57 C56 H56 126.3 . . ?
N8 C57 C56 108.0(5) . . ?
N8 C57 C58 124.5(6) . . ?
C58 C57 C56 126.9(6) . . ?
C57 C58 C59 125.8(6) . . ?
C57 C58 C74 116.4(6) . . ?
C59 C58 C74 117.0(6) . . ?
N7 C59 C58 124.5(6) . . ?
N7 C59 C60 107.8(6) . . ?
C58 C59 C60 127.5(6) . . ?
C59 C60 H60 126.2 . . ?
C61 C60 C59 107.7(6) . . ?
C61 C60 H60 126.2 . . ?
C60 C61 H61 125.1 . . ?
C60 C61 C62 109.9(6) . . ?
C62 C61 H61 125.1 . . ?
N7 C62 C61 106.5(5) . . ?
C63 C62 N7 126.5(5) . . ?
C63 C62 C61 126.4(6) . . ?
C62 C63 C64 124.5(6) . . ?
C62 C63 C80 117.7(5) . . ?
C64 C63 C80 117.3(6) . . ?
N6 C64 C63 118.9(5) . . ?
N6 C64 C65 107.4(5) . . ?
C63 C64 C65 133.1(6) . . ?
C64 C65 H65 126.1 . . ?
C66 C65 C64 107.8(6) . . ?
C66 C65 H65 126.1 . . ?
C65 C66 H66 126.1 . . ?
C65 C66 C67 107.8(6) . . ?
C67 C66 H66 126.1 . . ?
N6 C67 C49 113.3(5) . . ?
N6 C67 C66 107.9(5) . . ?
C66 C67 C49 138.2(6) . . ?
C69 C68 C53 120.1(7) . . ?
C73 C68 C53 123.5(6) . . ?
C73 C68 C69 116.5(6) . . ?
F1 C69 C68 120.6(6) . . ?
F1 C69 C70 117.5(7) . . ?
C70 C69 C68 121.7(8) . . ?
F2 C70 C69 120.9(9) . . ?
F2 C70 C71 119.6(8) . . ?
C71 C70 C69 119.4(8) . . ?
F3 C71 C70 120.0(9) . . ?
F3 C71 C72 119.1(10) . . ?
C70 C71 C72 120.9(7) . . ?
F4 C72 C71 121.1(8) . . ?
F4 C72 C73 120.1(8) . . ?
C71 C72 C73 118.8(8) . . ?
F5 C73 C68 119.9(6) . . ?
F5 C73 C72 117.4(7) . . ?
C68 C73 C72 122.7(7) . . ?
C75 C74 C58 123.1(11) . . ?
C75 C74 C79A 117.4(15) . . ?
C79 C74 C58 121.2(10) . . ?
C79 C74 C75A 114.6(14) . . ?
C75A C74 C58 124.0(10) . . ?
C79A C74 C58 119.1(12) . . ?
F6 C75 C76 114.0(19) . . ?
C74 C75 F6 122.9(18) . . ?
C74 C75 C76 123.0(19) . . ?
F7 C76 C75 123.4(16) . . ?
F7 C76 C77 115.1(16) . . ?
C75 C76 C77 119.6(18) . . ?
F8 C77 C76 121.6(12) . . ?
F8 C77 C78 118.4(12) . . ?
F8 C77 C76A 118.3(12) . . ?
F8 C77 C78A 120.8(13) . . ?
C76A C77 C78 122.9(14) . . ?
C78A C77 C76 116.7(15) . . ?
F9 C78 C77 120.2(16) . . ?
F9 C78 C79 122.3(13) . . ?
C77 C78 C79 117.3(18) . . ?
F10 C79 C74 118.2(14) . . ?
F10 C79 C78 117.4(11) . . ?
C74 C79 C78 124.4(19) . . ?
C81 C80 C63 123.2(6) . . ?
C85 C80 C63 120.7(6) . . ?
C85 C80 C81 116.2(6) . . ?
F11 C81 C80 119.8(6) . . ?
F11 C81 C82 118.3(6) . . ?
C82 C81 C80 121.9(7) . . ?
F12 C82 C81 120.5(7) . . ?
C83 C82 F12 119.4(7) . . ?
C83 C82 C81 120.1(7) . . ?
C82 C83 F13 121.3(7) . . ?
C84 C83 F13 118.2(7) . . ?
C84 C83 C82 120.4(6) . . ?
F14 C84 C83 121.2(7) . . ?
F14 C84 C85 120.3(7) . . ?
C83 C84 C85 118.6(7) . . ?
F15 C85 C80 120.3(6) . . ?
F15 C85 C84 116.9(6) . . ?
C80 C85 C84 122.8(6) . . ?
C77 C76A C75A 116.5(18) . . ?
C77 C76A F7A 124.9(17) . . ?
F7A C76A C75A 118.5(19) . . ?
C74 C75A C76A 123.5(18) . . ?
F6A C75A C74 120.4(16) . . ?
F6A C75A C76A 116.1(18) . . ?
C74 C79A C78A 121(2) . . ?
F10A C79A C74 122.0(17) . . ?
F10A C79A C78A 116.9(16) . . ?
C77 C78A F9A 118.5(17) . . ?
C77 C78A C79A 121(2) . . ?
C79A C78A F9A 120.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N5 C49 C50 -174.1(4) . . . . ?
Sn1 N5 C49 C67 15.3(7) . . . . ?
Sn1 N5 C52 C51 173.7(4) . . . . ?
Sn1 N5 C52 C53 -13.3(9) . . . . ?
Sn1 N6 C64 C63 22.6(9) . . . . ?
Sn1 N6 C64 C65 -165.5(5) . . . . ?
Sn1 N6 C67 C49 -20.1(7) . . . . ?
Sn1 N6 C67 C66 167.2(4) . . . . ?
Sn1 N7 C59 C58 15.4(9) . . . . ?
Sn1 N7 C59 C60 -170.0(4) . . . . ?
Sn1 N7 C62 C61 169.7(4) . . . . ?
Sn1 N7 C62 C63 -18.7(9) . . . . ?
Sn1 N8 C54 C53 28.3(9) . . . . ?
Sn1 N8 C54 C55 -160.8(4) . . . . ?
Sn1 N8 C57 C56 160.9(4) . . . . ?
Sn1 N8 C57 C58 -27.2(9) . . . . ?
Co1 N1 C1 C0AA -173.6(4) . . . . ?
Co1 N1 C1 C20 8.1(10) . . . . ?
Co1 N1 C2AA C1AA 172.9(4) . . . . ?
Co1 N1 C2AA C3AA -9.2(9) . . . . ?
Co1 N2 C6 C3AA -13.5(9) . . . . ?
Co1 N2 C6 C4AA 170.0(4) . . . . ?
Co1 N2 C9 C5AA -169.6(4) . . . . ?
Co1 N2 C9 C10 15.2(9) . . . . ?
Co1 N3 C11 C10 12.7(9) . . . . ?
Co1 N3 C11 C12 -168.5(4) . . . . ?
Co1 N3 C14 C13 168.2(4) . . . . ?
Co1 N3 C14 C15 -11.6(8) . . . . ?
Co1 N4 C16 C15 -9.3(9) . . . . ?
Co1 N4 C16 C17 176.2(4) . . . . ?
Co1 N4 C19 C18 -176.2(4) . . . . ?
Co1 N4 C19 C20 12.1(9) . . . . ?
F1 C69 C70 F2 -2.1(12) . . . . ?
F1 C69 C70 C71 175.0(8) . . . . ?
F2 C70 C71 F3 -2.5(13) . . . . ?
F2 C70 C71 C72 178.8(8) . . . . ?
F3 C71 C72 F4 2.8(12) . . . . ?
F3 C71 C72 C73 179.8(7) . . . . ?
F4 C72 C73 F5 -1.5(11) . . . . ?
F4 C72 C73 C68 177.2(7) . . . . ?
F6 C75 C76 F7 -6(4) . . . . ?
F6 C75 C76 C77 -169(2) . . . . ?
F7 C76 C77 F8 13(3) . . . . ?
F7 C76 C77 C78A -178(2) . . . . ?
F8 C77 C78 F9 2(3) . . . . ?
F8 C77 C78 C79 176.7(15) . . . . ?
F8 C77 C76A C75A -179.8(16) . . . . ?
F8 C77 C76A F7A 1(3) . . . . ?
F8 C77 C78A F9A -4(3) . . . . ?
F8 C77 C78A C79A -179.4(18) . . . . ?
F9 C78 C79 F10 -3(3) . . . . ?
F9 C78 C79 C74 -178.7(19) . . . . ?
F11 C81 C82 F12 -0.7(11) . . . . ?
F11 C81 C82 C83 179.5(7) . . . . ?
F12 C82 C83 F13 0.2(11) . . . . ?
F12 C82 C83 C84 176.6(7) . . . . ?
F13 C83 C84 F14 -0.9(11) . . . . ?
F13 C83 C84 C85 178.8(7) . . . . ?
F14 C84 C85 F15 -0.1(11) . . . . ?
F14 C84 C85 C80 179.8(7) . . . . ?
O1 C24 C25 C26 -178.8(7) . . . . ?
O2 C31 C32 C33 177.0(6) . . . . ?
O3 C38 C39 C40 178.7(6) . . . . ?
O4 C45 C46 C47 179.2(7) . . . . ?
N1 C1 C0AA C1AA -1.8(8) . . . . ?
N1 C1 C20 C19 -9.0(11) . . . . ?
N1 C1 C20 C42 173.8(6) . . . . ?
N1 C2AA C3AA C6 5.9(10) . . . . ?
N1 C2AA C3AA C21 -173.2(6) . . . . ?
N2 C6 C4AA C5AA 0.6(7) . . . . ?
N2 C9 C10 C11 -1.8(9) . . . . ?
N2 C9 C10 C28 176.4(5) . . . . ?
N3 C11 C12 C13 -1.4(7) . . . . ?
N3 C14 C15 C16 3.7(9) . . . . ?
N3 C14 C15 C35 177.3(5) . . . . ?
N4 C16 C17 C18 1.3(8) . . . . ?
N4 C19 C20 C1 -1.4(10) . . . . ?
N4 C19 C20 C42 175.8(6) . . . . ?
N5 C49 C50 C51 -2.0(8) . . . . ?
N5 C49 C67 N6 3.0(8) . . . . ?
N5 C49 C67 C66 172.6(7) . . . . ?
N5 C52 C53 C54 -6.1(10) . . . . ?
N5 C52 C53 C68 -175.8(6) . . . . ?
N6 C64 C65 C66 -2.1(7) . . . . ?
N7 C59 C60 C61 -0.9(8) . . . . ?
N7 C62 C63 C64 -5.3(10) . . . . ?
N7 C62 C63 C80 -176.9(6) . . . . ?
N8 C54 C55 C56 -2.1(7) . . . . ?
N8 C57 C58 C59 0.6(11) . . . . ?
N8 C57 C58 C74 -169.1(6) . . . . ?
C1 N1 C2AA C1AA -4.3(7) . . . . ?
C1 N1 C2AA C3AA 173.5(6) . . . . ?
C1 C0AA C1AA C2AA -0.9(8) . . . . ?
C1 C20 C42 C43 -95.7(8) . . . . ?
C1 C20 C42 C47 83.6(9) . . . . ?
C0AA C1 C20 C19 172.9(6) . . . . ?
C0AA C1 C20 C42 -4.3(10) . . . . ?
C0AA C1AA C2AA N1 3.4(8) . . . . ?
C0AA C1AA C2AA C3AA -174.5(6) . . . . ?
C1AA C2AA C3AA C6 -176.6(6) . . . . ?
C1AA C2AA C3AA C21 4.3(10) . . . . ?
C2AA N1 C1 C0AA 3.7(7) . . . . ?
C2AA N1 C1 C20 -174.6(7) . . . . ?
C2AA C3AA C6 N2 5.7(10) . . . . ?
C2AA C3AA C6 C4AA -178.3(6) . . . . ?
C2AA C3AA C21 C22 60.5(8) . . . . ?
C2AA C3AA C21 C26 -116.8(7) . . . . ?
C3AA C6 C4AA C5AA -175.8(6) . . . . ?
C3AA C21 C22 C23 -179.1(6) . . . . ?
C3AA C21 C26 C25 178.9(6) . . . . ?
C6 N2 C9 C5AA 2.1(7) . . . . ?
C6 N2 C9 C10 -173.2(6) . . . . ?
C6 C3AA C21 C22 -118.6(7) . . . . ?
C6 C3AA C21 C26 64.1(9) . . . . ?
C6 C4AA C5AA C9 0.7(7) . . . . ?
C4AA C5AA C9 N2 -1.8(7) . . . . ?
C4AA C5AA C9 C10 173.6(6) . . . . ?
C5AA C9 C10 C11 -176.5(6) . . . . ?
C5AA C9 C10 C28 1.7(9) . . . . ?
C9 N2 C6 C3AA 174.8(6) . . . . ?
C9 N2 C6 C4AA -1.7(6) . . . . ?
C9 C10 C11 N3 -12.5(9) . . . . ?
C9 C10 C11 C12 168.8(6) . . . . ?
C9 C10 C28 C29 -50.2(9) . . . . ?
C9 C10 C28 C33 128.7(6) . . . . ?
C10 C11 C12 C13 177.5(6) . . . . ?
C10 C28 C29 C30 176.5(6) . . . . ?
C10 C28 C33 C32 -176.9(6) . . . . ?
C11 N3 C14 C13 -3.3(6) . . . . ?
C11 N3 C14 C15 176.9(6) . . . . ?
C11 C10 C28 C29 128.0(7) . . . . ?
C11 C10 C28 C33 -53.1(8) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 N3 2.6(7) . . . . ?
C12 C13 C14 C15 -177.6(6) . . . . ?
C13 C14 C15 C16 -176.1(6) . . . . ?
C13 C14 C15 C35 -2.5(8) . . . . ?
C14 N3 C11 C10 -176.0(6) . . . . ?
C14 N3 C11 C12 2.9(6) . . . . ?
C14 C15 C16 N4 7.1(9) . . . . ?
C14 C15 C16 C17 -179.1(6) . . . . ?
C14 C15 C35 C36 66.0(8) . . . . ?
C14 C15 C35 C40 -109.5(6) . . . . ?
C15 C16 C17 C18 -173.3(6) . . . . ?
C15 C35 C36 C37 -177.2(6) . . . . ?
C15 C35 C40 C39 178.7(6) . . . . ?
C16 N4 C19 C18 2.2(7) . . . . ?
C16 N4 C19 C20 -169.5(6) . . . . ?
C16 C15 C35 C36 -120.3(7) . . . . ?
C16 C15 C35 C40 64.2(8) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 N4 -1.5(8) . . . . ?
C17 C18 C19 C20 170.3(6) . . . . ?
C18 C19 C20 C1 -172.1(6) . . . . ?
C18 C19 C20 C42 5.1(10) . . . . ?
C19 N4 C16 C15 172.3(6) . . . . ?
C19 N4 C16 C17 -2.1(7) . . . . ?
C19 C20 C42 C43 87.0(9) . . . . ?
C19 C20 C42 C47 -93.8(8) . . . . ?
C20 C1 C0AA C1AA 176.6(7) . . . . ?
C20 C42 C43 C44 -179.0(8) . . . . ?
C20 C42 C47 C46 -180.0(7) . . . . ?
C21 C3AA C6 N2 -175.2(5) . . . . ?
C21 C3AA C6 C4AA 0.7(9) . . . . ?
C21 C22 C23 C24 2.0(11) . . . . ?
C22 C21 C26 C25 1.6(10) . . . . ?
C22 C23 C24 O1 178.9(7) . . . . ?
C22 C23 C24 C25 -2.4(11) . . . . ?
C23 C24 C25 C26 2.3(12) . . . . ?
C24 C25 C26 C21 -1.9(12) . . . . ?
C26 C21 C22 C23 -1.6(10) . . . . ?
C27 O1 C24 C23 -3.4(11) . . . . ?
C27 O1 C24 C25 177.8(8) . . . . ?
C28 C10 C11 N3 169.3(5) . . . . ?
C28 C10 C11 C12 -9.4(9) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C28 C33 C32 2.1(10) . . . . ?
C29 C30 C31 O2 -177.3(6) . . . . ?
C29 C30 C31 C32 4.0(10) . . . . ?
C30 C31 C32 C33 -4.3(10) . . . . ?
C31 C32 C33 C28 1.3(10) . . . . ?
C33 C28 C29 C30 -2.4(10) . . . . ?
C34 O2 C31 C30 175.7(6) . . . . ?
C34 O2 C31 C32 -5.6(10) . . . . ?
C35 C15 C16 N4 -166.3(6) . . . . ?
C35 C15 C16 C17 7.5(9) . . . . ?
C35 C36 C37 C38 -0.7(11) . . . . ?
C36 C35 C40 C39 3.0(10) . . . . ?
C36 C37 C38 O3 -177.5(6) . . . . ?
C36 C37 C38 C39 1.8(11) . . . . ?
C37 C38 C39 C40 -0.4(10) . . . . ?
C38 C39 C40 C35 -2.0(10) . . . . ?
C40 C35 C36 C37 -1.6(10) . . . . ?
C41 O3 C38 C37 -179.3(7) . . . . ?
C41 O3 C38 C39 1.5(10) . . . . ?
C42 C43 C44 C45 -1.8(14) . . . . ?
C43 C42 C47 C46 -0.7(11) . . . . ?
C43 C44 C45 O4 -178.3(8) . . . . ?
C43 C44 C45 C46 0.7(14) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C45 C46 C47 C42 -0.3(12) . . . . ?
C47 C42 C43 C44 1.7(12) . . . . ?
C48 O4 C45 C44 -177.2(8) . . . . ?
C48 O4 C45 C46 3.8(11) . . . . ?
C49 N5 C52 C51 -2.7(7) . . . . ?
C49 N5 C52 C53 170.3(6) . . . . ?
C49 C50 C51 C52 0.4(8) . . . . ?
C50 C49 C67 N6 -164.0(7) . . . . ?
C50 C49 C67 C66 5.6(15) . . . . ?
C50 C51 C52 N5 1.4(8) . . . . ?
C50 C51 C52 C53 -170.5(7) . . . . ?
C51 C52 C53 C54 164.8(7) . . . . ?
C51 C52 C53 C68 -4.8(11) . . . . ?
C52 N5 C49 C50 3.0(7) . . . . ?
C52 N5 C49 C67 -167.7(5) . . . . ?
C52 C53 C54 N8 -2.1(10) . . . . ?
C52 C53 C54 C55 -171.1(6) . . . . ?
C52 C53 C68 C69 60.9(9) . . . . ?
C52 C53 C68 C73 -118.9(8) . . . . ?
C53 C54 C55 C56 168.4(6) . . . . ?
C53 C68 C69 F1 4.1(10) . . . . ?
C53 C68 C69 C70 179.7(7) . . . . ?
C53 C68 C73 F5 -0.8(10) . . . . ?
C53 C68 C73 C72 -179.5(7) . . . . ?
C54 N8 C57 C56 -4.4(7) . . . . ?
C54 N8 C57 C58 167.5(6) . . . . ?
C54 C53 C68 C69 -109.7(7) . . . . ?
C54 C53 C68 C73 70.5(9) . . . . ?
C54 C55 C56 C57 -0.6(8) . . . . ?
C55 C56 C57 N8 3.1(7) . . . . ?
C55 C56 C57 C58 -168.5(6) . . . . ?
C56 C57 C58 C59 170.9(7) . . . . ?
C56 C57 C58 C74 1.2(10) . . . . ?
C57 N8 C54 C53 -166.8(6) . . . . ?
C57 N8 C54 C55 4.0(7) . . . . ?
C57 C58 C59 N7 5.7(11) . . . . ?
C57 C58 C59 C60 -167.8(7) . . . . ?
C57 C58 C74 C75 -76.9(15) . . . . ?
C57 C58 C74 C79 72.9(13) . . . . ?
C57 C58 C74 C75A -111.9(14) . . . . ?
C57 C58 C74 C79A 95.7(14) . . . . ?
C58 C59 C60 C61 173.5(7) . . . . ?
C58 C74 C75 F6 -9(3) . . . . ?
C58 C74 C75 C76 176.3(18) . . . . ?
C58 C74 C79 F10 0(2) . . . . ?
C58 C74 C79 C78 176.4(16) . . . . ?
C58 C74 C75A C76A -179.6(17) . . . . ?
C58 C74 C75A F6A 0(3) . . . . ?
C58 C74 C79A F10A 5(3) . . . . ?
C58 C74 C79A C78A -178.3(18) . . . . ?
C59 N7 C62 C61 -1.9(7) . . . . ?
C59 N7 C62 C63 169.7(6) . . . . ?
C59 C58 C74 C75 112.5(15) . . . . ?
C59 C58 C74 C79 -97.8(13) . . . . ?
C59 C58 C74 C75A 77.4(15) . . . . ?
C59 C58 C74 C79A -74.9(15) . . . . ?
C59 C60 C61 C62 -0.3(8) . . . . ?
C60 C61 C62 N7 1.4(8) . . . . ?
C60 C61 C62 C63 -170.2(6) . . . . ?
C61 C62 C63 C64 164.7(6) . . . . ?
C61 C62 C63 C80 -6.9(10) . . . . ?
C62 N7 C59 C58 -172.9(6) . . . . ?
C62 N7 C59 C60 1.7(7) . . . . ?
C62 C63 C64 N6 4.5(9) . . . . ?
C62 C63 C64 C65 -164.8(7) . . . . ?
C62 C63 C80 C81 -73.5(9) . . . . ?
C62 C63 C80 C85 105.0(8) . . . . ?
C63 C64 C65 C66 168.2(7) . . . . ?
C63 C80 C81 F11 1.6(11) . . . . ?
C63 C80 C81 C82 178.6(7) . . . . ?
C63 C80 C85 F15 0.0(10) . . . . ?
C63 C80 C85 C84 -179.9(7) . . . . ?
C64 N6 C67 C49 168.4(5) . . . . ?
C64 N6 C67 C66 -4.3(7) . . . . ?
C64 C63 C80 C81 114.3(8) . . . . ?
C64 C63 C80 C85 -67.1(9) . . . . ?
C64 C65 C66 C67 -0.5(8) . . . . ?
C65 C66 C67 N6 3.0(8) . . . . ?
C65 C66 C67 C49 -167.0(8) . . . . ?
C67 N6 C64 C63 -167.9(6) . . . . ?
C67 N6 C64 C65 4.0(7) . . . . ?
C67 C49 C50 C51 165.5(8) . . . . ?
C68 C53 C54 N8 167.7(6) . . . . ?
C68 C53 C54 C55 -1.3(10) . . . . ?
C68 C69 C70 F2 -177.7(7) . . . . ?
C68 C69 C70 C71 -0.7(13) . . . . ?
C69 C68 C73 F5 179.4(6) . . . . ?
C69 C68 C73 C72 0.7(11) . . . . ?
C69 C70 C71 F3 -179.6(7) . . . . ?
C69 C70 C71 C72 1.7(14) . . . . ?
C70 C71 C72 F4 -178.4(8) . . . . ?
C70 C71 C72 C73 -1.5(13) . . . . ?
C71 C72 C73 F5 -178.5(7) . . . . ?
C71 C72 C73 C68 0.2(12) . . . . ?
C73 C68 C69 F1 -176.1(7) . . . . ?
C73 C68 C69 C70 -0.5(11) . . . . ?
C74 C58 C59 N7 175.4(6) . . . . ?
C74 C58 C59 C60 1.9(11) . . . . ?
C74 C75 C76 F7 169(2) . . . . ?
C74 C75 C76 C77 6(4) . . . . ?
C74 C79A C78A C77 -2(4) . . . . ?
C74 C79A C78A F9A -178(2) . . . . ?
C75 C74 C79A F10A 178(2) . . . . ?
C75 C74 C79A C78A -5(3) . . . . ?
C75 C76 C77 F8 177.9(18) . . . . ?
C75 C76 C77 C78A -13(3) . . . . ?
C76 C77 C78A F9A -173(2) . . . . ?
C76 C77 C78A C79A 12(3) . . . . ?
C77 C78 C79 F10 -177.6(18) . . . . ?
C77 C78 C79 C74 6(3) . . . . ?
C77 C76A C75A C74 0(3) . . . . ?
C77 C76A C75A F6A -179.6(19) . . . . ?
C78 C77 C76A C75A 8(3) . . . . ?
C78 C77 C76A F7A -171(2) . . . . ?
C79 C74 C75A C76A -4(3) . . . . ?
C79 C74 C75A F6A 175.6(19) . . . . ?
C80 C63 C64 N6 176.1(5) . . . . ?
C80 C63 C64 C65 6.8(10) . . . . ?
C80 C81 C82 F12 -177.8(7) . . . . ?
C80 C81 C82 C83 2.4(12) . . . . ?
C81 C80 C85 F15 178.6(6) . . . . ?
C81 C80 C85 C84 -1.2(11) . . . . ?
C81 C82 C83 F13 -179.9(7) . . . . ?
C81 C82 C83 C84 -3.6(12) . . . . ?
C82 C83 C84 F14 -177.3(7) . . . . ?
C82 C83 C84 C85 2.4(12) . . . . ?
C83 C84 C85 F15 -179.8(7) . . . . ?
C83 C84 C85 C80 0.1(12) . . . . ?
C85 C80 C81 F11 -177.0(7) . . . . ?
C85 C80 C81 C82 0.0(11) . . . . ?
C76A C77 C78 F9 174(2) . . . . ?
C76A C77 C78 C79 -11(3) . . . . ?
C75A C74 C79 F10 -175.3(17) . . . . ?
C75A C74 C79 C78 1(3) . . . . ?
F7A C76A C75A C74 179(2) . . . . ?
F7A C76A C75A F6A -1(3) . . . . ?
F10A C79A C78A C77 174(2) . . . . ?
F10A C79A C78A F9A -1(4) . . . . ?
C79A C74 C75 F6 178(2) . . . . ?
C79A C74 C75 C76 4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Heat-sensitive,Light-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_mx5350_sq
_database_code_depnum_ccdc_archive 'CCDC 1540848'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_name_systematic        (TPFC)Sn-O-Sn(TPFC)
_chemical_formula_moiety         'C74 H16 F30 N8 O Sn2'
_chemical_formula_sum            'C74 H16 F30 N8 O Sn2'
_chemical_formula_weight         1840.33
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8962(18)
_cell_length_b                   15.333(2)
_cell_length_c                   21.248(3)
_cell_angle_alpha                101.533(2)
_cell_angle_beta                 90.070(2)
_cell_angle_gamma                106.286(2)
_cell_volume                     3944.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11066
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         1.415
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16473
_reflns_number_total             17963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         17963
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+6.9802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8A-C7A = C7A-C6A = C6A-C11A = C11A-C10A = C9A-C10A = C9A-C8A
 1.39 with sigma of 0.01
 F2A-C8A
 1.36 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F4 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim F3A \\sim F4A
\\sim C9A \\sim C10A \\sim C7A \\sim F1A \\sim C8A \\sim F2A \\sim F5 \\sim C11
\\sim C11A \\sim C6 \\sim C6A \\sim F5A \\sim F1: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(F4A)=Sof(C9A)=Sof(C10A)=Sof(F5A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(C9)=Sof(C10)=FVAR(1)
 Sof(C11A)=1-FVAR(2)
 Sof(C11)=FVAR(2)
 Sof(C6A)=Sof(C7A)=Sof(F8A)=Sof(F1A)=1-FVAR(3)
 Sof(F1)=Sof(F8)=Sof(C6)=Sof(C7)=FVAR(3)
 Sof(C8A)=Sof(F2A)=1-FVAR(4)
 Sof(F2)=Sof(C8)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C24(H24), C25(H25), C35(H35), C36(H36),
 C39(H39), C40(H40), C50(H50), C51(H51), C61(H61), C62(H62), C72(H72), C73(H73)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.84840(2) 0.34565(2) 0.77915(2) 0.03100(7) Uani 1 1 d . . . . .
Sn2 Sn 0.56809(2) 0.33053(2) 0.77244(2) 0.02972(7) Uani 1 1 d . . . . .
F1 F 0.6920(12) -0.0140(8) 0.8021(6) 0.067(3) Uani 0.61(3) 1 d . U P A 1
F2 F 0.6845(11) -0.1692(4) 0.8419(4) 0.103(3) Uani 0.643(18) 1 d . U P A 1
F3 F 0.8555(9) -0.1803(5) 0.9132(3) 0.101(3) Uani 0.664(10) 1 d . U P A 1
F4 F 1.0362(7) -0.0336(7) 0.9404(4) 0.096(3) Uani 0.664(10) 1 d . U P A 1
F5 F 1.0412(10) 0.1251(8) 0.9040(6) 0.084(3) Uani 0.664(10) 1 d . U P A 1
F6 F 0.8122(2) 0.1602(2) 0.54790(14) 0.0641(7) Uani 1 1 d . . . . .
F7 F 0.8587(4) 0.0972(3) 0.42705(16) 0.1011(13) Uani 1 1 d . . . . .
F8 F 1.0516(19) 0.1605(17) 0.3882(9) 0.160(9) Uani 0.61(3) 1 d . . P A 1
F9 F 1.2210(3) 0.2813(4) 0.47344(17) 0.1065(14) Uani 1 1 d . . . . .
F10 F 1.1753(2) 0.3395(2) 0.59459(14) 0.0695(8) Uani 1 1 d . . . . .
F11 F 1.1685(3) 0.6911(3) 0.7826(4) 0.162(3) Uani 1 1 d . . . . .
F12 F 1.2239(3) 0.8645(3) 0.7598(4) 0.177(3) Uani 1 1 d . . . . .
F13 F 1.0712(3) 0.94603(19) 0.7400(2) 0.0885(11) Uani 1 1 d . . . . .
F14 F 0.8615(3) 0.8503(2) 0.73551(16) 0.0691(8) Uani 1 1 d . . . . .
F15 F 0.8043(2) 0.6779(2) 0.76010(19) 0.0787(10) Uani 1 1 d . . . . .
F16 F 0.6678(2) 0.6249(2) 0.64816(14) 0.0625(8) Uani 1 1 d . . . . .
F17 F 0.6667(3) 0.7905(2) 0.62535(17) 0.0833(11) Uani 1 1 d . . . . .
F18 F 0.5410(3) 0.8867(2) 0.69173(17) 0.0764(9) Uani 1 1 d . . . . .
F19 F 0.4157(3) 0.8157(2) 0.78210(16) 0.0722(9) Uani 1 1 d . . . . .
F20 F 0.4120(2) 0.6497(2) 0.80424(15) 0.0630(8) Uani 1 1 d . . . . .
F21 F 0.6245(3) 0.0771(2) 0.90726(18) 0.0780(9) Uani 1 1 d . . . . .
F22 F 0.5674(3) -0.0857(3) 0.94614(19) 0.0924(11) Uani 1 1 d . . . . .
F23 F 0.3552(3) -0.1816(2) 0.94611(19) 0.0881(11) Uani 1 1 d . . . . .
F24 F 0.2015(3) -0.1178(3) 0.9024(2) 0.1024(13) Uani 1 1 d . . . . .
F25 F 0.2552(3) 0.0420(3) 0.8596(2) 0.0920(12) Uani 1 1 d . . . . .
F26 F 0.5619(2) 0.1571(3) 0.54837(15) 0.0748(9) Uani 1 1 d . . . . .
F27 F 0.5018(3) 0.0536(3) 0.42984(15) 0.0859(11) Uani 1 1 d . . . . .
F28 F 0.2894(3) -0.0061(2) 0.38851(13) 0.0738(9) Uani 1 1 d . . . . .
F29 F 0.1379(3) 0.0348(3) 0.46952(17) 0.0857(11) Uani 1 1 d . . . . .
F30 F 0.1990(2) 0.1371(2) 0.58869(15) 0.0701(9) Uani 1 1 d . . . . .
O1 O 0.7041(2) 0.31585(18) 0.74090(12) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.8538(3) 0.3074(2) 0.86622(16) 0.0391(7) Uani 1 1 d . . . . .
N2 N 0.9070(3) 0.2354(2) 0.74336(15) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.9450(3) 0.4203(2) 0.72040(16) 0.0374(7) Uani 1 1 d . . . . .
N4 N 0.8821(3) 0.4695(2) 0.84571(17) 0.0412(8) Uani 1 1 d . . . . .
N5 N 0.4621(3) 0.2004(2) 0.74933(15) 0.0342(7) Uani 1 1 d . . . . .
N6 N 0.4950(2) 0.3689(2) 0.70147(15) 0.0319(6) Uani 1 1 d . . . . .
N7 N 0.5810(3) 0.4617(2) 0.82448(15) 0.0368(7) Uani 1 1 d . . . . .
N8 N 0.5569(3) 0.3143(2) 0.86619(15) 0.0375(7) Uani 1 1 d . . . . .
C1 C 0.8558(3) 0.3733(3) 0.92111(19) 0.0402(9) Uani 1 1 d . . . . .
C2 C 0.8525(4) 0.3294(3) 0.9736(2) 0.0488(10) Uani 1 1 d . . . . .
H2 H 0.8501 0.3565 1.0166 0.059 Uiso 1 1 calc R . . . .
C3 C 0.8533(4) 0.2392(3) 0.9501(2) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.8517 0.1948 0.9745 0.057 Uiso 1 1 calc R . . . .
C4 C 0.8570(3) 0.2255(3) 0.8814(2) 0.0399(9) Uani 1 1 d . . . . .
C5 C 0.8747(3) 0.1537(3) 0.8341(2) 0.0420(9) Uani 1 1 d . . . . .
C6 C 0.8650(13) 0.0623(9) 0.8538(8) 0.042(2) Uani 0.61(3) 1 d . U P A 1
C7 C 0.7760(14) -0.0155(7) 0.8376(6) 0.049(3) Uani 0.61(3) 1 d . U P A 1
C8 C 0.7748(10) -0.0948(6) 0.8590(5) 0.062(3) Uani 0.643(18) 1 d . U P A 1
C9 C 0.8626(10) -0.0993(6) 0.8941(5) 0.062(2) Uani 0.664(10) 1 d . U P A 1
C10 C 0.9491(9) -0.0291(8) 0.9077(4) 0.057(2) Uani 0.664(10) 1 d . U P A 1
C11 C 0.9530(12) 0.0545(10) 0.8881(5) 0.057(3) Uani 0.73(4) 1 d . U P A 1
C12 C 0.8978(3) 0.1581(3) 0.7702(2) 0.0386(8) Uani 1 1 d . . . . .
C13 C 0.9272(4) 0.0914(3) 0.7220(2) 0.0455(10) Uani 1 1 d . . . . .
H13 H 0.9286 0.0325 0.7265 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9528(3) 0.1273(3) 0.6689(2) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.9744 0.0974 0.6309 0.050 Uiso 1 1 calc R . . . .
C15 C 0.9410(3) 0.2192(3) 0.68150(19) 0.0366(8) Uani 1 1 d . . . . .
C16 C 0.9658(3) 0.2855(3) 0.64297(19) 0.0371(8) Uani 1 1 d . . . . .
C17 C 0.9920(4) 0.2518(3) 0.5754(2) 0.0430(9) Uani 1 1 d . . . . .
C18 C 0.9134(4) 0.1908(3) 0.5310(2) 0.0515(11) Uani 1 1 d . . . . .
C19 C 0.9373(6) 0.1580(4) 0.4677(3) 0.0716(16) Uani 1 1 d . . . . .
C20 C 1.0406(6) 0.1905(5) 0.4491(3) 0.0753(17) Uani 1 1 d . . . . .
C21 C 1.1202(5) 0.2517(5) 0.4914(3) 0.0734(16) Uani 1 1 d . . . . .
C22 C 1.0946(4) 0.2812(4) 0.5540(2) 0.0549(12) Uani 1 1 d . . . . .
C23 C 0.9712(3) 0.3799(3) 0.6611(2) 0.0382(8) Uani 1 1 d . . . . .
C24 C 1.0084(4) 0.4523(3) 0.6260(2) 0.0493(10) Uani 1 1 d . . . . .
H24 H 1.0313 0.4450 0.5843 0.059 Uiso 1 1 calc R . . . .
C25 C 1.0043(4) 0.5332(3) 0.6641(2) 0.0517(11) Uani 1 1 d . . . . .
H25 H 1.0243 0.5909 0.6528 0.062 Uiso 1 1 calc R . . . .
C26 C 0.9642(3) 0.5158(3) 0.7250(2) 0.0424(9) Uani 1 1 d . . . . .
C27 C 0.9526(3) 0.5800(3) 0.7799(2) 0.0425(9) Uani 1 1 d . . . . .
C28 C 0.9842(3) 0.6796(3) 0.7735(2) 0.0453(10) Uani 1 1 d . . . . .
C29 C 1.0900(4) 0.7302(3) 0.7742(4) 0.089(2) Uani 1 1 d . . . . .
C30 C 1.1196(5) 0.8193(4) 0.7620(4) 0.095(3) Uani 1 1 d . . . . .
C31 C 1.0416(4) 0.8592(3) 0.7513(3) 0.0621(14) Uani 1 1 d . . . . .
C32 C 0.9377(4) 0.8116(3) 0.7494(2) 0.0463(10) Uani 1 1 d . . . . .
C33 C 0.9092(4) 0.7225(3) 0.7609(2) 0.0438(9) Uani 1 1 d . . . . .
C34 C 0.9179(3) 0.5597(3) 0.8393(2) 0.0422(9) Uani 1 1 d . . . . .
C35 C 0.9247(4) 0.6150(3) 0.9021(2) 0.0515(11) Uani 1 1 d . . . . .
H35 H 0.9442 0.6796 0.9125 0.062 Uiso 1 1 calc R . . . .
C36 C 0.8976(4) 0.5572(3) 0.9448(2) 0.0521(11) Uani 1 1 d . . . . .
H36 H 0.8960 0.5756 0.9892 0.063 Uiso 1 1 calc R . . . .
C37 C 0.8725(3) 0.4647(3) 0.9094(2) 0.0419(9) Uani 1 1 d . . . . .
C38 C 0.5986(3) 0.4765(3) 0.88986(19) 0.0384(8) Uani 1 1 d . . . . .
C39 C 0.6157(4) 0.5728(3) 0.9145(2) 0.0467(10) Uani 1 1 d . . . . .
H39 H 0.6317 0.6033 0.9574 0.056 Uiso 1 1 calc R . . . .
C40 C 0.6041(4) 0.6128(3) 0.8636(2) 0.0449(10) Uani 1 1 d . . . . .
H40 H 0.6114 0.6755 0.8661 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5792(3) 0.5426(3) 0.80616(19) 0.0364(8) Uani 1 1 d . . . . .
C42 C 0.5436(3) 0.5400(3) 0.7431(2) 0.0374(8) Uani 1 1 d . . . . .
C43 C 0.5412(3) 0.6314(3) 0.7276(2) 0.0407(9) Uani 1 1 d . . . . .
C44 C 0.6049(4) 0.6705(3) 0.6825(2) 0.0472(10) Uani 1 1 d . . . . .
C45 C 0.6049(4) 0.7561(3) 0.6703(3) 0.0548(12) Uani 1 1 d . . . . .
C46 C 0.5418(4) 0.8045(3) 0.7036(3) 0.0557(12) Uani 1 1 d . . . . .
C47 C 0.4779(4) 0.7681(3) 0.7488(2) 0.0532(11) Uani 1 1 d . . . . .
C48 C 0.4776(4) 0.6826(3) 0.7602(2) 0.0469(10) Uani 1 1 d . . . . .
C49 C 0.5040(3) 0.4597(3) 0.69506(19) 0.0344(8) Uani 1 1 d . . . . .
C50 C 0.4590(3) 0.4507(3) 0.6312(2) 0.0427(9) Uani 1 1 d . . . . .
H50 H 0.4533 0.4997 0.6131 0.051 Uiso 1 1 calc R . . . .
C51 C 0.4264(3) 0.3604(3) 0.6017(2) 0.0408(9) Uani 1 1 d . . . . .
H51 H 0.3957 0.3369 0.5600 0.049 Uiso 1 1 calc R . . . .
C52 C 0.4470(3) 0.3068(3) 0.64533(18) 0.0347(8) Uani 1 1 d . . . . .
C53 C 0.4203(3) 0.2102(3) 0.63792(18) 0.0365(8) Uani 1 1 d . . . . .
C54 C 0.3830(3) 0.1529(3) 0.57224(19) 0.0392(8) Uani 1 1 d . . . . .
C55 C 0.2756(4) 0.1186(3) 0.5499(2) 0.0460(10) Uani 1 1 d . . . . .
C56 C 0.2442(4) 0.0665(3) 0.4885(2) 0.0558(12) Uani 1 1 d . . . . .
C57 C 0.3194(4) 0.0452(3) 0.4479(2) 0.0522(11) Uani 1 1 d . . . . .
C58 C 0.4256(5) 0.0752(4) 0.4687(2) 0.0574(12) Uani 1 1 d . . . . .
C59 C 0.4567(4) 0.1291(3) 0.5298(2) 0.0493(10) Uani 1 1 d . . . . .
C60 C 0.4236(3) 0.1594(3) 0.68640(19) 0.0351(8) Uani 1 1 d . . . . .
C61 C 0.3854(3) 0.0619(3) 0.6832(2) 0.0439(9) Uani 1 1 d . . . . .
H61 H 0.3549 0.0171 0.6466 0.053 Uiso 1 1 calc R . . . .
C62 C 0.4007(3) 0.0452(3) 0.7423(2) 0.0452(10) Uani 1 1 d . . . . .
H62 H 0.3834 -0.0129 0.7530 0.054 Uiso 1 1 calc R . . . .
C63 C 0.4477(3) 0.1319(3) 0.7854(2) 0.0386(8) Uani 1 1 d . . . . .
C64 C 0.4727(3) 0.1489(3) 0.8522(2) 0.0403(9) Uani 1 1 d . . . . .
C65 C 0.4409(4) 0.0657(3) 0.8819(2) 0.0460(10) Uani 1 1 d . . . . .
C66 C 0.3368(4) 0.0145(4) 0.8830(3) 0.0694(16) Uani 1 1 d . . . . .
C67 C 0.3072(5) -0.0683(4) 0.9048(3) 0.0717(16) Uani 1 1 d . . . . .
C68 C 0.3844(5) -0.1008(4) 0.9262(3) 0.0643(14) Uani 1 1 d . . . . .
C69 C 0.4885(5) -0.0536(3) 0.9250(2) 0.0556(12) Uani 1 1 d . . . . .
C70 C 0.5161(4) 0.0283(3) 0.9029(2) 0.0551(12) Uani 1 1 d . . . . .
C71 C 0.5199(3) 0.2369(3) 0.89228(19) 0.0402(9) Uani 1 1 d . . . . .
C72 C 0.5290(4) 0.2696(3) 0.9602(2) 0.0479(10) Uani 1 1 d . . . . .
H72 H 0.5123 0.2327 0.9907 0.057 Uiso 1 1 calc R . . . .
C73 C 0.5665(4) 0.3645(3) 0.9731(2) 0.0491(10) Uani 1 1 d . . . . .
H73 H 0.5795 0.4034 1.0136 0.059 Uiso 1 1 calc R . . . .
C74 C 0.5821(3) 0.3929(3) 0.91315(19) 0.0394(8) Uani 1 1 d . . . . .
F3A F 0.9393(15) -0.1421(9) 0.9332(7) 0.089(4) Uani 0.336(10) 1 d . U P A 2
F4A F 1.0964(13) 0.0244(11) 0.9576(6) 0.081(4) Uani 0.336(10) 1 d . U P A 2
C9A C 0.9251(16) -0.0730(13) 0.9092(10) 0.064(4) Uani 0.336(10) 1 d D U P A 2
C10A C 1.0033(15) 0.0119(11) 0.9212(8) 0.054(3) Uani 0.336(10) 1 d D U P A 2
F5A F 1.0646(19) 0.1643(12) 0.9115(11) 0.068(4) Uani 0.336(10) 1 d . U P A 2
C11A C 0.987(2) 0.0849(19) 0.8973(14) 0.050(5) Uani 0.27(4) 1 d D U P A 2
C6A C 0.8964(19) 0.0753(15) 0.8584(12) 0.044(4) Uani 0.39(3) 1 d D U P A 2
C7A C 0.819(2) -0.0106(11) 0.8469(9) 0.053(4) Uani 0.39(3) 1 d D U P A 2
F8A F 1.0724(15) 0.1566(15) 0.3897(10) 0.068(5) Uani 0.39(3) 1 d . . P A 2
F1A F 0.731(2) -0.0230(13) 0.8074(13) 0.081(5) Uani 0.39(3) 1 d . U P A 2
C8A C 0.8331(15) -0.0840(10) 0.8717(9) 0.065(4) Uani 0.357(18) 1 d D U P A 2
F2A F 0.7535(18) -0.1648(8) 0.8607(9) 0.099(5) Uani 0.357(18) 1 d 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
Sn1 O1 1.924(3) . ?
Sn1 N1 2.056(3) . ?
Sn1 N2 2.051(3) . ?
Sn1 N3 2.049(3) . ?
Sn1 N4 2.063(3) . ?
Sn2 O1 1.934(3) . ?
Sn2 N5 2.041(3) . ?
Sn2 N6 2.042(3) . ?
Sn2 N7 2.054(3) . ?
Sn2 N8 2.056(3) . ?
F1 C7 1.327(15) . ?
F2 C8 1.370(12) . ?
F3 C9 1.361(9) . ?
F4 C10 1.345(11) . ?
F5 C11 1.32(2) . ?
F6 C18 1.334(6) . ?
F7 C19 1.338(7) . ?
F8 C20 1.305(18) . ?
F9 C21 1.335(7) . ?
F10 C22 1.341(6) . ?
F11 C29 1.341(6) . ?
F12 C30 1.335(7) . ?
F13 C31 1.348(5) . ?
F14 C32 1.341(5) . ?
F15 C33 1.331(5) . ?
F16 C44 1.340(5) . ?
F17 C45 1.338(5) . ?
F18 C46 1.337(5) . ?
F19 C47 1.341(5) . ?
F20 C48 1.342(5) . ?
F21 C70 1.381(6) . ?
F22 C69 1.358(6) . ?
F23 C68 1.343(5) . ?
F24 C67 1.356(6) . ?
F25 C66 1.366(6) . ?
F26 C59 1.336(5) . ?
F27 C58 1.354(6) . ?
F28 C57 1.338(5) . ?
F29 C56 1.351(6) . ?
F30 C55 1.342(5) . ?
N1 C1 1.377(5) . ?
N1 C4 1.369(5) . ?
N2 C12 1.391(5) . ?
N2 C15 1.384(5) . ?
N3 C23 1.376(5) . ?
N3 C26 1.398(5) . ?
N4 C34 1.365(5) . ?
N4 C37 1.374(5) . ?
N5 C60 1.385(5) . ?
N5 C63 1.391(5) . ?
N6 C49 1.399(4) . ?
N6 C52 1.388(5) . ?
N7 C38 1.370(5) . ?
N7 C41 1.378(5) . ?
N8 C71 1.375(5) . ?
N8 C74 1.360(5) . ?
C1 C2 1.409(6) . ?
C1 C37 1.429(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.436(6) . ?
C4 C5 1.404(6) . ?
C5 C6 1.514(15) . ?
C5 C12 1.402(6) . ?
C5 C6A 1.49(2) . ?
C6 C7 1.387(15) . ?
C6 C11 1.393(19) . ?
C7 C8 1.378(14) . ?
C8 C9 1.380(16) . ?
C9 C10 1.300(15) . ?
C10 C11 1.412(14) . ?
C12 C13 1.428(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.431(5) . ?
C15 C16 1.400(5) . ?
C16 C17 1.498(6) . ?
C16 C23 1.402(5) . ?
C17 C18 1.381(6) . ?
C17 C22 1.381(6) . ?
C18 C19 1.404(7) . ?
C19 C20 1.373(9) . ?
C20 C21 1.365(9) . ?
C20 F8A 1.37(2) . ?
C21 C22 1.387(7) . ?
C23 C24 1.432(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.441(6) . ?
C26 C27 1.404(6) . ?
C27 C28 1.501(5) . ?
C27 C34 1.404(6) . ?
C28 C29 1.365(7) . ?
C28 C33 1.366(6) . ?
C29 C30 1.389(7) . ?
C30 C31 1.355(7) . ?
C31 C32 1.330(7) . ?
C32 C33 1.384(6) . ?
C34 C35 1.418(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.413(6) . ?
C38 C39 1.418(6) . ?
C38 C74 1.427(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.425(6) . ?
C41 C42 1.406(6) . ?
C42 C43 1.511(5) . ?
C42 C49 1.400(5) . ?
C43 C44 1.381(6) . ?
C43 C48 1.383(6) . ?
C44 C45 1.388(6) . ?
C45 C46 1.358(7) . ?
C46 C47 1.368(7) . ?
C47 C48 1.379(6) . ?
C49 C50 1.441(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.346(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.425(5) . ?
C52 C53 1.400(5) . ?
C53 C54 1.490(5) . ?
C53 C60 1.417(5) . ?
C54 C55 1.382(6) . ?
C54 C59 1.385(6) . ?
C55 C56 1.379(6) . ?
C56 C57 1.364(7) . ?
C57 C58 1.359(7) . ?
C58 C59 1.383(6) . ?
C60 C61 1.424(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.357(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.425(6) . ?
C63 C64 1.412(6) . ?
C64 C65 1.491(5) . ?
C64 C71 1.412(6) . ?
C65 C66 1.354(7) . ?
C65 C70 1.371(6) . ?
C66 C67 1.391(7) . ?
C67 C68 1.347(8) . ?
C68 C69 1.337(8) . ?
C69 C70 1.383(6) . ?
C71 C72 1.424(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.369(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.423(6) . ?
F3A C9A 1.32(2) . ?
F4A C10A 1.37(2) . ?
C9A C10A 1.381(10) . ?
C9A C8A 1.379(10) . ?
C10A C11A 1.384(10) . ?
F5A C11A 1.32(4) . ?
C11A C6A 1.384(10) . ?
C6A C7A 1.387(10) . ?
C7A F1A 1.35(2) . ?
C7A C8A 1.388(10) . ?
C8A F2A 1.346(9) . ?

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
O1 Sn1 N1 113.59(13) . . ?
O1 Sn1 N2 106.86(12) . . ?
O1 Sn1 N3 104.69(12) . . ?
O1 Sn1 N4 109.70(12) . . ?
N1 Sn1 N4 75.94(13) . . ?
N2 Sn1 N1 85.55(13) . . ?
N2 Sn1 N4 143.15(13) . . ?
N3 Sn1 N1 141.24(14) . . ?
N3 Sn1 N2 89.20(12) . . ?
N3 Sn1 N4 86.00(14) . . ?
O1 Sn2 N5 104.87(12) . . ?
O1 Sn2 N6 106.32(11) . . ?
O1 Sn2 N7 113.20(12) . . ?
O1 Sn2 N8 110.10(12) . . ?
N5 Sn2 N6 89.93(12) . . ?
N5 Sn2 N7 141.44(13) . . ?
N5 Sn2 N8 85.74(13) . . ?
N6 Sn2 N7 85.33(12) . . ?
N6 Sn2 N8 143.22(13) . . ?
N7 Sn2 N8 75.94(13) . . ?
Sn1 O1 Sn2 134.46(14) . . ?
C1 N1 Sn1 117.7(3) . . ?
C4 N1 Sn1 131.6(3) . . ?
C4 N1 C1 110.7(3) . . ?
C12 N2 Sn1 126.2(3) . . ?
C15 N2 Sn1 122.7(2) . . ?
C15 N2 C12 109.8(3) . . ?
C23 N3 Sn1 122.9(2) . . ?
C23 N3 C26 110.1(3) . . ?
C26 N3 Sn1 124.3(3) . . ?
C34 N4 Sn1 131.9(3) . . ?
C34 N4 C37 110.7(3) . . ?
C37 N4 Sn1 117.4(3) . . ?
C60 N5 Sn2 121.4(2) . . ?
C60 N5 C63 109.2(3) . . ?
C63 N5 Sn2 126.0(3) . . ?
C49 N6 Sn2 126.5(3) . . ?
C52 N6 Sn2 122.5(2) . . ?
C52 N6 C49 109.8(3) . . ?
C38 N7 Sn2 117.1(3) . . ?
C38 N7 C41 110.7(3) . . ?
C41 N7 Sn2 132.1(3) . . ?
C71 N8 Sn2 131.9(3) . . ?
C74 N8 Sn2 117.3(3) . . ?
C74 N8 C71 110.6(3) . . ?
N1 C1 C2 107.1(4) . . ?
N1 C1 C37 113.4(4) . . ?
C2 C1 C37 139.0(4) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.0(4) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.1(4) . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 105.9(4) . . ?
N1 C4 C5 120.7(4) . . ?
C5 C4 C3 132.9(4) . . ?
C4 C5 C6 116.8(7) . . ?
C4 C5 C6A 115.6(10) . . ?
C12 C5 C4 126.1(4) . . ?
C12 C5 C6 117.1(7) . . ?
C12 C5 C6A 116.6(10) . . ?
C7 C6 C5 124.3(10) . . ?
C7 C6 C11 117.8(10) . . ?
C11 C6 C5 117.9(10) . . ?
F1 C7 C6 120.7(11) . . ?
F1 C7 C8 119.8(13) . . ?
C8 C7 C6 119.5(13) . . ?
F2 C8 C7 116.9(10) . . ?
F2 C8 C9 122.1(8) . . ?
C7 C8 C9 121.0(11) . . ?
F3 C9 C8 117.5(10) . . ?
C10 C9 F3 121.4(10) . . ?
C10 C9 C8 121.1(8) . . ?
F4 C10 C11 118.5(12) . . ?
C9 C10 F4 121.6(10) . . ?
C9 C10 C11 119.9(10) . . ?
F5 C11 C6 121.1(10) . . ?
F5 C11 C10 118.3(10) . . ?
C6 C11 C10 120.6(12) . . ?
N2 C12 C5 125.0(4) . . ?
N2 C12 C13 106.1(3) . . ?
C5 C12 C13 128.6(4) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 C12 109.2(3) . . ?
C14 C13 H13 125.4 . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.2(4) . . ?
C15 C14 H14 125.9 . . ?
N2 C15 C14 106.7(3) . . ?
N2 C15 C16 124.1(3) . . ?
C16 C15 C14 129.0(4) . . ?
C15 C16 C17 115.9(3) . . ?
C15 C16 C23 127.3(4) . . ?
C23 C16 C17 116.8(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 C22 116.7(4) . . ?
C22 C17 C16 122.2(4) . . ?
F6 C18 C17 120.2(4) . . ?
F6 C18 C19 118.2(5) . . ?
C17 C18 C19 121.6(5) . . ?
F7 C19 C18 119.2(6) . . ?
F7 C19 C20 121.8(5) . . ?
C20 C19 C18 119.0(5) . . ?
F8 C20 C19 113.7(12) . . ?
F8 C20 C21 125.2(12) . . ?
C19 C20 F8A 122.4(9) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 F8A 116.2(9) . . ?
F9 C21 C20 120.8(5) . . ?
F9 C21 C22 120.6(6) . . ?
C20 C21 C22 118.6(5) . . ?
F10 C22 C17 120.0(4) . . ?
F10 C22 C21 116.9(5) . . ?
C17 C22 C21 123.1(5) . . ?
N3 C23 C16 123.7(3) . . ?
N3 C23 C24 107.1(4) . . ?
C16 C23 C24 129.1(4) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 C23 108.1(4) . . ?
C25 C24 H24 126.0 . . ?
C24 C25 H25 125.4 . . ?
C24 C25 C26 109.3(4) . . ?
C26 C25 H25 125.4 . . ?
N3 C26 C25 105.3(4) . . ?
N3 C26 C27 125.9(4) . . ?
C27 C26 C25 128.7(4) . . ?
C26 C27 C28 115.5(4) . . ?
C26 C27 C34 126.3(3) . . ?
C34 C27 C28 118.2(4) . . ?
C29 C28 C27 121.9(4) . . ?
C29 C28 C33 115.9(4) . . ?
C33 C28 C27 121.9(4) . . ?
F11 C29 C28 119.5(4) . . ?
F11 C29 C30 118.3(5) . . ?
C28 C29 C30 122.1(5) . . ?
F12 C30 C29 120.2(5) . . ?
F12 C30 C31 120.4(5) . . ?
C31 C30 C29 119.4(5) . . ?
F13 C31 C30 118.9(5) . . ?
C32 C31 F13 120.9(4) . . ?
C32 C31 C30 120.1(4) . . ?
F14 C32 C33 120.6(4) . . ?
C31 C32 F14 119.5(4) . . ?
C31 C32 C33 119.8(4) . . ?
F15 C33 C28 119.4(4) . . ?
F15 C33 C32 118.1(4) . . ?
C28 C33 C32 122.5(4) . . ?
N4 C34 C27 119.8(4) . . ?
N4 C34 C35 106.2(4) . . ?
C27 C34 C35 133.3(4) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 C34 108.5(4) . . ?
C36 C35 H35 125.8 . . ?
C35 C36 H36 126.1 . . ?
C35 C36 C37 107.8(4) . . ?
C37 C36 H36 126.1 . . ?
N4 C37 C1 113.9(3) . . ?
N4 C37 C36 106.7(4) . . ?
C36 C37 C1 138.7(4) . . ?
N7 C38 C39 107.1(4) . . ?
N7 C38 C74 113.4(3) . . ?
C39 C38 C74 138.9(4) . . ?
C38 C39 H39 126.3 . . ?
C40 C39 C38 107.4(4) . . ?
C40 C39 H39 126.3 . . ?
C39 C40 H40 125.5 . . ?
C39 C40 C41 108.9(4) . . ?
C41 C40 H40 125.5 . . ?
N7 C41 C40 105.6(3) . . ?
N7 C41 C42 120.1(3) . . ?
C42 C41 C40 133.7(4) . . ?
C41 C42 C43 116.7(4) . . ?
C49 C42 C41 125.6(3) . . ?
C49 C42 C43 117.6(4) . . ?
C44 C43 C42 122.5(4) . . ?
C44 C43 C48 116.2(4) . . ?
C48 C43 C42 121.3(4) . . ?
F16 C44 C43 120.1(4) . . ?
F16 C44 C45 117.9(4) . . ?
C43 C44 C45 122.0(4) . . ?
F17 C45 C44 119.9(4) . . ?
F17 C45 C46 120.1(4) . . ?
C46 C45 C44 120.0(4) . . ?
F18 C46 C45 120.3(5) . . ?
F18 C46 C47 120.0(4) . . ?
C45 C46 C47 119.7(4) . . ?
F19 C47 C46 120.0(4) . . ?
F19 C47 C48 120.0(4) . . ?
C46 C47 C48 119.9(4) . . ?
F20 C48 C43 120.4(4) . . ?
F20 C48 C47 117.4(4) . . ?
C47 C48 C43 122.2(4) . . ?
N6 C49 C42 125.8(3) . . ?
N6 C49 C50 105.2(3) . . ?
C42 C49 C50 128.9(3) . . ?
C49 C50 H50 125.2 . . ?
C51 C50 C49 109.6(3) . . ?
C51 C50 H50 125.2 . . ?
C50 C51 H51 125.8 . . ?
C50 C51 C52 108.5(4) . . ?
C52 C51 H51 125.8 . . ?
N6 C52 C51 107.0(3) . . ?
N6 C52 C53 123.7(3) . . ?
C53 C52 C51 129.2(4) . . ?
C52 C53 C54 117.4(3) . . ?
C52 C53 C60 127.2(4) . . ?
C60 C53 C54 115.4(3) . . ?
C55 C54 C53 123.8(4) . . ?
C55 C54 C59 115.7(4) . . ?
C59 C54 C53 120.5(4) . . ?
F30 C55 C54 119.2(4) . . ?
F30 C55 C56 118.6(4) . . ?
C56 C55 C54 122.1(4) . . ?
F29 C56 C55 119.4(5) . . ?
F29 C56 C57 120.2(4) . . ?
C57 C56 C55 120.4(4) . . ?
F28 C57 C56 120.7(5) . . ?
F28 C57 C58 120.0(5) . . ?
C58 C57 C56 119.2(4) . . ?
F27 C58 C57 120.5(4) . . ?
F27 C58 C59 119.5(5) . . ?
C57 C58 C59 120.0(5) . . ?
F26 C59 C54 119.4(4) . . ?
F26 C59 C58 118.1(4) . . ?
C58 C59 C54 122.5(4) . . ?
N5 C60 C53 123.7(3) . . ?
N5 C60 C61 106.9(3) . . ?
C53 C60 C61 129.3(4) . . ?
C60 C61 H61 125.7 . . ?
C62 C61 C60 108.7(4) . . ?
C62 C61 H61 125.7 . . ?
C61 C62 H62 125.8 . . ?
C61 C62 C63 108.4(4) . . ?
C63 C62 H62 125.8 . . ?
N5 C63 C62 106.8(3) . . ?
N5 C63 C64 124.8(4) . . ?
C64 C63 C62 128.4(4) . . ?
C63 C64 C65 115.5(4) . . ?
C71 C64 C63 125.6(3) . . ?
C71 C64 C65 118.9(4) . . ?
C66 C65 C64 123.1(4) . . ?
C66 C65 C70 114.5(4) . . ?
C70 C65 C64 121.9(4) . . ?
F25 C66 C67 116.9(5) . . ?
C65 C66 F25 119.6(4) . . ?
C65 C66 C67 123.5(5) . . ?
F24 C67 C66 120.3(5) . . ?
C68 C67 F24 120.1(5) . . ?
C68 C67 C66 119.5(5) . . ?
F23 C68 C67 119.1(5) . . ?
C69 C68 F23 121.4(5) . . ?
C69 C68 C67 119.4(5) . . ?
F22 C69 C70 119.9(5) . . ?
C68 C69 F22 120.1(4) . . ?
C68 C69 C70 120.1(5) . . ?
F21 C70 C69 117.2(4) . . ?
C65 C70 F21 119.5(4) . . ?
C65 C70 C69 123.1(5) . . ?
N8 C71 C64 120.5(4) . . ?
N8 C71 C72 106.1(4) . . ?
C64 C71 C72 133.0(4) . . ?
C71 C72 H72 125.8 . . ?
C73 C72 C71 108.4(4) . . ?
C73 C72 H72 125.8 . . ?
C72 C73 H73 126.2 . . ?
C72 C73 C74 107.6(4) . . ?
C74 C73 H73 126.2 . . ?
N8 C74 C38 114.2(3) . . ?
N8 C74 C73 107.1(4) . . ?
C73 C74 C38 137.7(4) . . ?
F3A C9A C10A 119.9(16) . . ?
F3A C9A C8A 121.1(17) . . ?
C8A C9A C10A 119.0(17) . . ?
F4A C10A C9A 120.1(14) . . ?
F4A C10A C11A 120.1(18) . . ?
C9A C10A C11A 120(2) . . ?
F5A C11A C10A 116(2) . . ?
F5A C11A C6A 121.2(18) . . ?
C6A C11A C10A 122(3) . . ?
C11A C6A C5 123.5(16) . . ?
C11A C6A C7A 117(2) . . ?
C7A C6A C5 119.6(15) . . ?
C6A C7A C8A 122(2) . . ?
F1A C7A C6A 118.0(16) . . ?
F1A C7A C8A 120(2) . . ?
C9A C8A C7A 120.4(18) . . ?
F2A C8A C9A 120.6(18) . . ?
F2A C8A C7A 118.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1 C1 C2 176.4(3) . . . . ?
Sn1 N1 C1 C37 -10.1(5) . . . . ?
Sn1 N1 C4 C3 -176.6(3) . . . . ?
Sn1 N1 C4 C5 10.4(6) . . . . ?
Sn1 N2 C12 C5 -18.8(6) . . . . ?
Sn1 N2 C12 C13 166.9(3) . . . . ?
Sn1 N2 C15 C14 -167.3(3) . . . . ?
Sn1 N2 C15 C16 17.1(5) . . . . ?
Sn1 N3 C23 C16 -21.1(5) . . . . ?
Sn1 N3 C23 C24 161.8(3) . . . . ?
Sn1 N3 C26 C25 -161.6(3) . . . . ?
Sn1 N3 C26 C27 22.1(6) . . . . ?
Sn1 N4 C34 C27 -9.0(6) . . . . ?
Sn1 N4 C34 C35 179.2(3) . . . . ?
Sn1 N4 C37 C1 9.0(5) . . . . ?
Sn1 N4 C37 C36 -179.0(3) . . . . ?
Sn2 N5 C60 C53 -23.3(5) . . . . ?
Sn2 N5 C60 C61 159.7(3) . . . . ?
Sn2 N5 C63 C62 -158.1(3) . . . . ?
Sn2 N5 C63 C64 23.9(6) . . . . ?
Sn2 N6 C49 C42 -15.7(5) . . . . ?
Sn2 N6 C49 C50 167.4(3) . . . . ?
Sn2 N6 C52 C51 -167.4(3) . . . . ?
Sn2 N6 C52 C53 16.1(5) . . . . ?
Sn2 N7 C38 C39 174.1(3) . . . . ?
Sn2 N7 C38 C74 -12.9(5) . . . . ?
Sn2 N7 C41 C40 -173.6(3) . . . . ?
Sn2 N7 C41 C42 13.8(6) . . . . ?
Sn2 N8 C71 C64 -4.7(6) . . . . ?
Sn2 N8 C71 C72 -178.1(3) . . . . ?
Sn2 N8 C74 C38 8.2(5) . . . . ?
Sn2 N8 C74 C73 178.9(3) . . . . ?
F1 C7 C8 F2 -0.1(16) . . . . ?
F1 C7 C8 C9 177.8(11) . . . . ?
F2 C8 C9 F3 -1.9(14) . . . . ?
F2 C8 C9 C10 177.4(9) . . . . ?
F3 C9 C10 F4 1.2(14) . . . . ?
F3 C9 C10 C11 -179.0(9) . . . . ?
F4 C10 C11 F5 -1.6(15) . . . . ?
F4 C10 C11 C6 179.6(11) . . . . ?
F6 C18 C19 F7 -0.6(7) . . . . ?
F6 C18 C19 C20 178.5(5) . . . . ?
F7 C19 C20 F8 3.6(15) . . . . ?
F7 C19 C20 C21 -179.2(6) . . . . ?
F7 C19 C20 F8A -6.1(16) . . . . ?
F8 C20 C21 F9 -4.7(17) . . . . ?
F8 C20 C21 C22 176.5(15) . . . . ?
F9 C21 C22 F10 -0.3(8) . . . . ?
F9 C21 C22 C17 -179.1(5) . . . . ?
F11 C29 C30 F12 -1.0(13) . . . . ?
F11 C29 C30 C31 178.0(8) . . . . ?
F12 C30 C31 F13 -1.6(12) . . . . ?
F12 C30 C31 C32 175.6(7) . . . . ?
F13 C31 C32 F14 0.6(8) . . . . ?
F13 C31 C32 C33 179.8(5) . . . . ?
F14 C32 C33 F15 -2.4(7) . . . . ?
F14 C32 C33 C28 178.2(4) . . . . ?
F16 C44 C45 F17 0.0(8) . . . . ?
F16 C44 C45 C46 179.6(5) . . . . ?
F17 C45 C46 F18 0.0(8) . . . . ?
F17 C45 C46 C47 179.1(5) . . . . ?
F18 C46 C47 F19 -1.2(8) . . . . ?
F18 C46 C47 C48 178.9(5) . . . . ?
F19 C47 C48 F20 1.3(7) . . . . ?
F19 C47 C48 C43 -179.3(5) . . . . ?
F22 C69 C70 F21 -3.9(7) . . . . ?
F22 C69 C70 C65 -179.0(5) . . . . ?
F23 C68 C69 F22 -2.1(9) . . . . ?
F23 C68 C69 C70 178.6(5) . . . . ?
F24 C67 C68 F23 -1.2(10) . . . . ?
F24 C67 C68 C69 176.5(6) . . . . ?
F25 C66 C67 F24 -0.2(10) . . . . ?
F25 C66 C67 C68 177.5(6) . . . . ?
F27 C58 C59 F26 -0.9(7) . . . . ?
F27 C58 C59 C54 -179.3(4) . . . . ?
F28 C57 C58 F27 0.1(7) . . . . ?
F28 C57 C58 C59 179.2(4) . . . . ?
F29 C56 C57 F28 0.9(7) . . . . ?
F29 C56 C57 C58 -177.8(5) . . . . ?
F30 C55 C56 F29 -0.8(7) . . . . ?
F30 C55 C56 C57 -179.1(4) . . . . ?
N1 C1 C2 C3 2.6(5) . . . . ?
N1 C1 C37 N4 0.6(5) . . . . ?
N1 C1 C37 C36 -167.7(5) . . . . ?
N1 C4 C5 C6 -173.6(7) . . . . ?
N1 C4 C5 C12 4.7(7) . . . . ?
N1 C4 C5 C6A 169.4(10) . . . . ?
N2 C12 C13 C14 0.1(5) . . . . ?
N2 C15 C16 C17 -174.9(4) . . . . ?
N2 C15 C16 C23 6.7(7) . . . . ?
N3 C23 C24 C25 0.2(5) . . . . ?
N3 C26 C27 C28 176.7(4) . . . . ?
N3 C26 C27 C34 -1.2(7) . . . . ?
N4 C34 C35 C36 2.6(5) . . . . ?
N5 C60 C61 C62 -0.1(5) . . . . ?
N5 C63 C64 C65 174.4(4) . . . . ?
N5 C63 C64 C71 -2.7(7) . . . . ?
N6 C49 C50 C51 -0.5(5) . . . . ?
N6 C52 C53 C54 -171.9(3) . . . . ?
N6 C52 C53 C60 8.7(6) . . . . ?
N7 C38 C39 C40 2.0(5) . . . . ?
N7 C38 C74 N8 2.9(5) . . . . ?
N7 C38 C74 C73 -163.7(5) . . . . ?
N7 C41 C42 C43 178.3(3) . . . . ?
N7 C41 C42 C49 2.6(6) . . . . ?
N8 C71 C72 C73 2.3(5) . . . . ?
C1 N1 C4 C3 4.2(5) . . . . ?
C1 N1 C4 C5 -168.8(4) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C1 C37 N4 171.2(5) . . . . ?
C2 C1 C37 C36 2.8(10) . . . . ?
C2 C3 C4 N1 -2.4(5) . . . . ?
C2 C3 C4 C5 169.3(5) . . . . ?
C3 C4 C5 C6 15.6(10) . . . . ?
C3 C4 C5 C12 -166.1(5) . . . . ?
C3 C4 C5 C6A -1.4(12) . . . . ?
C4 N1 C1 C2 -4.3(5) . . . . ?
C4 N1 C1 C37 169.3(4) . . . . ?
C4 C5 C6 C7 102.3(13) . . . . ?
C4 C5 C6 C11 -80.4(13) . . . . ?
C4 C5 C12 N2 0.0(7) . . . . ?
C4 C5 C12 C13 173.0(4) . . . . ?
C4 C5 C6A C11A -65(3) . . . . ?
C4 C5 C6A C7A 109.4(19) . . . . ?
C5 C6 C7 F1 1(2) . . . . ?
C5 C6 C7 C8 -178.9(11) . . . . ?
C5 C6 C11 F5 1.3(19) . . . . ?
C5 C6 C11 C10 -179.9(9) . . . . ?
C5 C12 C13 C14 -174.0(4) . . . . ?
C5 C6A C7A F1A 8(3) . . . . ?
C5 C6A C7A C8A -176.4(18) . . . . ?
C6 C5 C12 N2 178.3(7) . . . . ?
C6 C5 C12 C13 -8.7(9) . . . . ?
C6 C7 C8 F2 179.6(11) . . . . ?
C6 C7 C8 C9 -2.5(17) . . . . ?
C7 C6 C11 F5 178.7(12) . . . . ?
C7 C6 C11 C10 -2.5(19) . . . . ?
C7 C8 C9 F3 -179.7(9) . . . . ?
C7 C8 C9 C10 -0.4(15) . . . . ?
C8 C9 C10 F4 -178.1(9) . . . . ?
C8 C9 C10 C11 1.8(14) . . . . ?
C9 C10 C11 F5 178.5(11) . . . . ?
C9 C10 C11 C6 -0.3(16) . . . . ?
C11 C6 C7 F1 -176.4(12) . . . . ?
C11 C6 C7 C8 3.8(19) . . . . ?
C12 N2 C15 C14 0.5(4) . . . . ?
C12 N2 C15 C16 -175.1(4) . . . . ?
C12 C5 C6 C7 -76.1(14) . . . . ?
C12 C5 C6 C11 101.1(12) . . . . ?
C12 C5 C6A C11A 101(2) . . . . ?
C12 C5 C6A C7A -84(2) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 N2 -0.4(5) . . . . ?
C13 C14 C15 C16 174.9(4) . . . . ?
C14 C15 C16 C17 10.5(6) . . . . ?
C14 C15 C16 C23 -167.9(4) . . . . ?
C15 N2 C12 C5 174.0(4) . . . . ?
C15 N2 C12 C13 -0.3(4) . . . . ?
C15 C16 C17 C18 69.2(5) . . . . ?
C15 C16 C17 C22 -112.1(5) . . . . ?
C15 C16 C23 N3 -4.6(7) . . . . ?
C15 C16 C23 C24 171.8(4) . . . . ?
C16 C17 C18 F6 -0.4(6) . . . . ?
C16 C17 C18 C19 -179.4(4) . . . . ?
C16 C17 C22 F10 2.1(7) . . . . ?
C16 C17 C22 C21 -179.2(5) . . . . ?
C16 C23 C24 C25 -176.6(4) . . . . ?
C17 C16 C23 N3 177.1(4) . . . . ?
C17 C16 C23 C24 -6.5(6) . . . . ?
C17 C18 C19 F7 178.4(5) . . . . ?
C17 C18 C19 C20 -2.6(8) . . . . ?
C18 C17 C22 F10 -179.1(4) . . . . ?
C18 C17 C22 C21 -0.4(7) . . . . ?
C18 C19 C20 F8 -175.4(13) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C18 C19 C20 F8A 174.8(14) . . . . ?
C19 C20 C21 F9 178.4(6) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
C20 C21 C22 F10 178.5(5) . . . . ?
C20 C21 C22 C17 -0.3(9) . . . . ?
C22 C17 C18 F6 -179.2(4) . . . . ?
C22 C17 C18 C19 1.9(7) . . . . ?
C23 N3 C26 C25 0.2(5) . . . . ?
C23 N3 C26 C27 -176.2(4) . . . . ?
C23 C16 C17 C18 -112.3(5) . . . . ?
C23 C16 C17 C22 66.4(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 N3 0.0(5) . . . . ?
C24 C25 C26 C27 176.2(4) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C25 C26 C27 C34 -176.7(4) . . . . ?
C26 N3 C23 C16 176.8(4) . . . . ?
C26 N3 C23 C24 -0.3(5) . . . . ?
C26 C27 C28 C29 -74.6(7) . . . . ?
C26 C27 C28 C33 99.4(5) . . . . ?
C26 C27 C34 N4 -6.1(7) . . . . ?
C26 C27 C34 C35 163.1(5) . . . . ?
C27 C28 C29 F11 -2.0(11) . . . . ?
C27 C28 C29 C30 173.5(7) . . . . ?
C27 C28 C33 F15 6.4(7) . . . . ?
C27 C28 C33 C32 -174.2(4) . . . . ?
C27 C34 C35 C36 -167.7(5) . . . . ?
C28 C27 C34 N4 176.0(4) . . . . ?
C28 C27 C34 C35 -14.8(7) . . . . ?
C28 C29 C30 F12 -176.5(8) . . . . ?
C28 C29 C30 C31 2.4(13) . . . . ?
C29 C28 C33 F15 -179.3(6) . . . . ?
C29 C28 C33 C32 0.1(8) . . . . ?
C29 C30 C31 F13 179.4(7) . . . . ?
C29 C30 C31 C32 -3.3(12) . . . . ?
C30 C31 C32 F14 -176.6(6) . . . . ?
C30 C31 C32 C33 2.6(9) . . . . ?
C31 C32 C33 F15 178.4(5) . . . . ?
C31 C32 C33 C28 -1.0(7) . . . . ?
C33 C28 C29 F11 -176.3(7) . . . . ?
C33 C28 C29 C30 -0.8(11) . . . . ?
C34 N4 C37 C1 -168.5(4) . . . . ?
C34 N4 C37 C36 3.5(5) . . . . ?
C34 C27 C28 C29 103.5(6) . . . . ?
C34 C27 C28 C33 -82.5(6) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C35 C36 C37 N4 -1.8(5) . . . . ?
C35 C36 C37 C1 167.2(5) . . . . ?
C37 N4 C34 C27 168.1(4) . . . . ?
C37 N4 C34 C35 -3.8(5) . . . . ?
C37 C1 C2 C3 -168.3(5) . . . . ?
C38 N7 C41 C40 3.8(4) . . . . ?
C38 N7 C41 C42 -168.8(4) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C38 C74 N8 172.7(5) . . . . ?
C39 C38 C74 C73 6.1(10) . . . . ?
C39 C40 C41 N7 -2.5(5) . . . . ?
C39 C40 C41 C42 168.7(4) . . . . ?
C40 C41 C42 C43 8.2(7) . . . . ?
C40 C41 C42 C49 -167.6(4) . . . . ?
C41 N7 C38 C39 -3.7(5) . . . . ?
C41 N7 C38 C74 169.3(3) . . . . ?
C41 C42 C43 C44 116.6(5) . . . . ?
C41 C42 C43 C48 -60.7(6) . . . . ?
C41 C42 C49 N6 -1.1(6) . . . . ?
C41 C42 C49 C50 175.0(4) . . . . ?
C42 C43 C44 F16 3.4(7) . . . . ?
C42 C43 C44 C45 -177.7(5) . . . . ?
C42 C43 C48 F20 -3.5(7) . . . . ?
C42 C43 C48 C47 177.1(4) . . . . ?
C42 C49 C50 C51 -177.3(4) . . . . ?
C43 C42 C49 N6 -176.8(3) . . . . ?
C43 C42 C49 C50 -0.7(6) . . . . ?
C43 C44 C45 F17 -178.9(5) . . . . ?
C43 C44 C45 C46 0.6(8) . . . . ?
C44 C43 C48 F20 179.1(4) . . . . ?
C44 C43 C48 C47 -0.4(7) . . . . ?
C44 C45 C46 F18 -179.5(5) . . . . ?
C44 C45 C46 C47 -0.4(9) . . . . ?
C45 C46 C47 F19 179.7(5) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C46 C47 C48 F20 -178.9(5) . . . . ?
C46 C47 C48 C43 0.6(8) . . . . ?
C48 C43 C44 F16 -179.1(4) . . . . ?
C48 C43 C44 C45 -0.2(7) . . . . ?
C49 N6 C52 C51 0.8(4) . . . . ?
C49 N6 C52 C53 -175.7(4) . . . . ?
C49 C42 C43 C44 -67.2(6) . . . . ?
C49 C42 C43 C48 115.4(5) . . . . ?
C49 C50 C51 C52 1.0(5) . . . . ?
C50 C51 C52 N6 -1.1(5) . . . . ?
C50 C51 C52 C53 175.2(4) . . . . ?
C51 C52 C53 C54 12.3(6) . . . . ?
C51 C52 C53 C60 -167.1(4) . . . . ?
C52 N6 C49 C42 176.7(4) . . . . ?
C52 N6 C49 C50 -0.2(4) . . . . ?
C52 C53 C54 C55 -92.1(5) . . . . ?
C52 C53 C54 C59 89.4(5) . . . . ?
C52 C53 C60 N5 -4.6(6) . . . . ?
C52 C53 C60 C61 171.6(4) . . . . ?
C53 C54 C55 F30 0.1(6) . . . . ?
C53 C54 C55 C56 179.4(4) . . . . ?
C53 C54 C59 F26 0.7(7) . . . . ?
C53 C54 C59 C58 179.1(4) . . . . ?
C53 C60 C61 C62 -176.8(4) . . . . ?
C54 C53 C60 N5 176.0(4) . . . . ?
C54 C53 C60 C61 -7.8(6) . . . . ?
C54 C55 C56 F29 179.9(4) . . . . ?
C54 C55 C56 C57 1.5(7) . . . . ?
C55 C54 C59 F26 -177.9(4) . . . . ?
C55 C54 C59 C58 0.5(7) . . . . ?
C55 C56 C57 F28 179.3(4) . . . . ?
C55 C56 C57 C58 0.6(7) . . . . ?
C56 C57 C58 F27 178.8(5) . . . . ?
C56 C57 C58 C59 -2.1(7) . . . . ?
C57 C58 C59 F26 179.9(4) . . . . ?
C57 C58 C59 C54 1.6(8) . . . . ?
C59 C54 C55 F30 178.7(4) . . . . ?
C59 C54 C55 C56 -2.0(6) . . . . ?
C60 N5 C63 C62 1.3(4) . . . . ?
C60 N5 C63 C64 -176.7(4) . . . . ?
C60 C53 C54 C55 87.3(5) . . . . ?
C60 C53 C54 C59 -91.2(5) . . . . ?
C60 C61 C62 C63 0.9(5) . . . . ?
C61 C62 C63 N5 -1.3(5) . . . . ?
C61 C62 C63 C64 176.5(4) . . . . ?
C62 C63 C64 C65 -3.1(6) . . . . ?
C62 C63 C64 C71 179.8(4) . . . . ?
C63 N5 C60 C53 176.2(4) . . . . ?
C63 N5 C60 C61 -0.8(4) . . . . ?
C63 C64 C65 C66 -62.9(6) . . . . ?
C63 C64 C65 C70 108.8(5) . . . . ?
C63 C64 C71 N8 -7.4(6) . . . . ?
C63 C64 C71 C72 164.0(4) . . . . ?
C64 C65 C66 F25 -3.9(9) . . . . ?
C64 C65 C66 C67 173.4(6) . . . . ?
C64 C65 C70 F21 11.3(7) . . . . ?
C64 C65 C70 C69 -173.8(5) . . . . ?
C64 C71 C72 C73 -169.9(5) . . . . ?
C65 C64 C71 N8 175.6(4) . . . . ?
C65 C64 C71 C72 -13.0(7) . . . . ?
C65 C66 C67 F24 -177.6(6) . . . . ?
C65 C66 C67 C68 0.2(11) . . . . ?
C66 C65 C70 F21 -176.4(5) . . . . ?
C66 C65 C70 C69 -1.4(8) . . . . ?
C66 C67 C68 F23 -178.9(6) . . . . ?
C66 C67 C68 C69 -1.3(10) . . . . ?
C67 C68 C69 F22 -179.6(5) . . . . ?
C67 C68 C69 C70 1.0(9) . . . . ?
C68 C69 C70 F21 175.5(5) . . . . ?
C68 C69 C70 C65 0.4(8) . . . . ?
C70 C65 C66 F25 -176.2(5) . . . . ?
C70 C65 C66 C67 1.1(9) . . . . ?
C71 N8 C74 C38 -167.1(4) . . . . ?
C71 N8 C74 C73 3.5(5) . . . . ?
C71 C64 C65 C66 114.4(6) . . . . ?
C71 C64 C65 C70 -73.9(6) . . . . ?
C71 C72 C73 C74 -0.3(5) . . . . ?
C72 C73 C74 N8 -1.9(5) . . . . ?
C72 C73 C74 C38 165.3(5) . . . . ?
C74 N8 C71 C64 169.8(4) . . . . ?
C74 N8 C71 C72 -3.6(5) . . . . ?
C74 C38 C39 C40 -168.2(5) . . . . ?
F3A C9A C10A F4A 1(3) . . . . ?
F3A C9A C10A C11A -178(2) . . . . ?
F3A C9A C8A C7A 179.8(19) . . . . ?
F3A C9A C8A F2A 3(3) . . . . ?
F4A C10A C11A F5A 0(4) . . . . ?
F4A C10A C11A C6A 178(2) . . . . ?
C9A C10A C11A F5A 179(2) . . . . ?
C9A C10A C11A C6A -3(4) . . . . ?
C10A C9A C8A C7A -1(3) . . . . ?
C10A C9A C8A F2A -177.7(18) . . . . ?
C10A C11A C6A C5 178(2) . . . . ?
C10A C11A C6A C7A 3(4) . . . . ?
F5A C11A C6A C5 -5(4) . . . . ?
F5A C11A C6A C7A -179(3) . . . . ?
C11A C6A C7A F1A -178(2) . . . . ?
C11A C6A C7A C8A -2(3) . . . . ?
C6A C5 C12 N2 -164.5(10) . . . . ?
C6A C5 C12 C13 8.5(12) . . . . ?
C6A C7A C8A C9A 1(3) . . . . ?
C6A C7A C8A F2A 177.7(19) . . . . ?
F8A C20 C21 F9 4.9(15) . . . . ?
F8A C20 C21 C22 -173.9(13) . . . . ?
F1A C7A C8A C9A 177(2) . . . . ?
F1A C7A C8A F2A -6(3) . . . . ?
C8A C9A C10A F4A -179.0(18) . . . . ?
C8A C9A C10A C11A 2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1540847'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        (TPFC)Sn-(p-MeO-phenylacetylene)-Co(TAP)
_chemical_formula_moiety         'C94 H52 Co F15 N8 O5 Sn'
_chemical_formula_sum            'C94 H52 Co F15 N8 O5 Sn'
_chemical_formula_weight         1836.05
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.523(4)
_cell_length_b                   16.499(2)
_cell_length_c                   20.024(2)
_cell_angle_alpha                93.436(10)
_cell_angle_beta                 111.524(10)
_cell_angle_gamma                102.953(11)
_cell_volume                     4591.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15336
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.1068
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.73395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45658
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.449
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 39.9964
	          2theta: -20.0162
scan:
	Number of images: 308
	           Slice: -110.0000 - 44.0000
	     Image width: 0.5000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 39.9964
	          2theta: -20.0162
scan:
	Number of images: 120
	           Slice: 10.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 39.9964
	          2theta: -20.0162
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             20695
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0272
_diffrn_orient_matrix_UB_12      -0.0451
_diffrn_orient_matrix_UB_13      -0.0478
_diffrn_orient_matrix_UB_21      -0.0609
_diffrn_orient_matrix_UB_22      -0.0140
_diffrn_orient_matrix_UB_23      -0.0076
_diffrn_orient_matrix_UB_31      -0.0006
_diffrn_orient_matrix_UB_32      0.0510
_diffrn_orient_matrix_UB_33      -0.0187
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15810
_reflns_number_total             20689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         20689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+12.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2423
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46),
 C47(H47), C50(H50), C51(H51), C53(H53), C54(H54), C57(H57), C58(H58), C61(H61),
  C62(H62), C66(H66), C67(H67), C71(H71), C72(H72), C94(H94)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.47677(3) 0.77145(3) 0.26759(3) 0.03191(13) Uani 1 1 d . . . . .
Co1 Co 0.62016(6) 0.62704(5) 0.46823(5) 0.0305(2) Uani 1 1 d . . . . .
F1 F 0.2358(3) 0.6766(3) 0.3849(2) 0.0499(11) Uani 1 1 d . . . . .
F2 F 0.1036(3) 0.6700(3) 0.4425(2) 0.0542(12) Uani 1 1 d . . . . .
F3 F 0.0053(3) 0.7895(3) 0.4267(3) 0.0583(12) Uani 1 1 d . . . . .
F4 F 0.0460(3) 0.9185(3) 0.3566(3) 0.0592(12) Uani 1 1 d . . . . .
F5 F 0.1803(3) 0.9289(3) 0.3011(3) 0.0559(12) Uani 1 1 d . . . . .
F6 F 0.3599(4) 0.4708(3) 0.1045(3) 0.0617(13) Uani 1 1 d . . . . .
F7 F 0.2476(5) 0.3415(4) -0.0010(3) 0.099(2) Uani 1 1 d . . . . .
F8 F 0.0800(5) 0.3557(4) -0.1036(3) 0.116(3) Uani 1 1 d . . . . .
F9 F 0.0291(4) 0.5024(4) -0.0990(3) 0.100(2) Uani 1 1 d . . . . .
F10 F 0.1421(3) 0.6326(4) 0.0044(3) 0.0728(15) Uani 1 1 d . . . . .
F11 F 0.6202(4) 0.8742(4) 0.0414(3) 0.0846(18) Uani 1 1 d . . . . .
F12 F 0.7580(4) 0.8785(5) -0.0106(3) 0.106(2) Uani 1 1 d . . . . .
F13 F 0.9252(4) 0.8447(4) 0.0724(3) 0.0913(19) Uani 1 1 d . . . . .
F14 F 0.9529(3) 0.8063(4) 0.2072(3) 0.0800(17) Uani 1 1 d . . . . .
F15 F 0.8146(3) 0.7989(3) 0.2583(3) 0.0649(13) Uani 1 1 d . . . . .
O1 O 0.2040(4) 0.7923(3) 0.6303(3) 0.0481(13) Uani 1 1 d . . . . .
O2 O 1.1439(4) 0.9561(4) 0.8400(3) 0.0644(17) Uani 1 1 d . . . . .
O3 O 1.0305(4) 0.5245(5) 0.2706(4) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.1225(4) 0.2667(5) 0.0993(3) 0.079(2) Uani 1 1 d . . . . .
O5 O 0.8598(4) 1.0332(3) 0.4749(3) 0.0539(14) Uani 1 1 d . . . . .
N1 N 0.4857(4) 0.5785(3) 0.4500(3) 0.0313(12) Uani 1 1 d . . . . .
N2 N 0.6328(4) 0.7042(3) 0.5513(3) 0.0343(12) Uani 1 1 d . . . . .
N3 N 0.7599(4) 0.6543(3) 0.5011(3) 0.0320(12) Uani 1 1 d . . . . .
N4 N 0.6078(4) 0.5481(3) 0.3861(3) 0.0320(12) Uani 1 1 d . . . . .
N5 N 0.4430(4) 0.8714(3) 0.3094(3) 0.0354(13) Uani 1 1 d . . . . .
N6 N 0.3279(4) 0.7248(3) 0.2203(3) 0.0356(13) Uani 1 1 d . . . . .
N7 N 0.4762(4) 0.7336(4) 0.1678(3) 0.0388(14) Uani 1 1 d . . . . .
N8 N 0.5764(4) 0.8774(3) 0.2647(3) 0.0334(12) Uani 1 1 d . . . . .
C1 C 0.4214(4) 0.5105(4) 0.3979(4) 0.0322(14) Uani 1 1 d . . . . .
C2 C 0.3322(5) 0.4884(4) 0.4085(4) 0.0351(15) Uani 1 1 d . . . . .
H2 H 0.2801 0.4424 0.3833 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3385(5) 0.5466(4) 0.4616(4) 0.0369(15) Uani 1 1 d . . . . .
H3 H 0.2910 0.5492 0.4789 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4335(5) 0.6044(4) 0.4867(4) 0.0324(14) Uani 1 1 d . . . . .
C5 C 0.4635(4) 0.6775(4) 0.5361(4) 0.0306(14) Uani 1 1 d . . . . .
C6 C 0.5591(5) 0.7250(4) 0.5650(4) 0.0336(14) Uani 1 1 d . . . . .
C7 C 0.5961(5) 0.7969(4) 0.6213(4) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.5606 0.8247 0.6383 0.047 Uiso 1 1 calc R . . . .
C8 C 0.6921(5) 0.8160(4) 0.6443(4) 0.0422(17) Uani 1 1 d . . . . .
H8 H 0.7357 0.8591 0.6812 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7155(5) 0.7584(4) 0.6020(4) 0.0336(14) Uani 1 1 d . . . . .
C10 C 0.8088(5) 0.7561(4) 0.6120(4) 0.0353(15) Uani 1 1 d . . . . .
C11 C 0.8277(5) 0.7055(4) 0.5653(4) 0.0353(15) Uani 1 1 d . . . . .
C12 C 0.9225(5) 0.7060(5) 0.5701(4) 0.0449(18) Uani 1 1 d . . . . .
H12 H 0.9800 0.7351 0.6077 0.054 Uiso 1 1 calc R . . . .
C13 C 0.9131(5) 0.6571(5) 0.5106(4) 0.0389(16) Uani 1 1 d . . . . .
H13 H 0.9630 0.6455 0.4999 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8126(4) 0.6258(4) 0.4664(4) 0.0323(14) Uani 1 1 d . . . . .
C15 C 0.7751(4) 0.5790(4) 0.3974(4) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.6781(5) 0.5469(4) 0.3581(4) 0.0345(15) Uani 1 1 d . . . . .
C17 C 0.6349(5) 0.5015(4) 0.2869(4) 0.0407(16) Uani 1 1 d . . . . .
H17 H 0.6666 0.4928 0.2568 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5409(5) 0.4730(4) 0.2700(4) 0.0362(15) Uani 1 1 d . . . . .
H18 H 0.4953 0.4415 0.2262 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5230(4) 0.5000(4) 0.3320(4) 0.0336(14) Uani 1 1 d . . . . .
C20 C 0.4366(4) 0.4775(4) 0.3393(4) 0.0324(14) Uani 1 1 d . . . . .
C21 C 0.3938(4) 0.7053(4) 0.5608(4) 0.0345(15) Uani 1 1 d . . . . .
C22 C 0.3619(5) 0.6660(4) 0.6091(4) 0.0418(17) Uani 1 1 d . . . . .
H22 H 0.3834 0.6199 0.6259 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2990(5) 0.6927(5) 0.6334(4) 0.0458(18) Uani 1 1 d . . . . .
H23 H 0.2778 0.6639 0.6653 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2675(5) 0.7613(5) 0.6110(4) 0.0411(17) Uani 1 1 d . . . . .
C25 C 0.2976(5) 0.8025(5) 0.5624(4) 0.0414(17) Uani 1 1 d . . . . .
H25 H 0.2751 0.8482 0.5456 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3614(5) 0.7757(4) 0.5385(4) 0.0380(16) Uani 1 1 d . . . . .
H26 H 0.3831 0.8052 0.5070 0.046 Uiso 1 1 calc R . . . .
C27 C 0.1878(6) 0.7646(5) 0.6917(5) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.1557 0.7055 0.6804 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.1486 0.7954 0.7040 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.2482 0.7741 0.7322 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.8917(5) 0.8103(4) 0.6753(4) 0.0373(15) Uani 1 1 d . . . . .
C29 C 0.9327(5) 0.7798(5) 0.7382(4) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.9035 0.7261 0.7432 0.061 Uiso 1 1 calc R . . . .
C30 C 1.0164(6) 0.8262(5) 0.7948(5) 0.057(2) Uani 1 1 d . . . . .
H30 H 1.0426 0.8041 0.8370 0.069 Uiso 1 1 calc R . . . .
C31 C 1.0602(5) 0.9058(5) 0.7873(4) 0.0450(18) Uani 1 1 d . . . . .
C32 C 1.0197(6) 0.9374(5) 0.7262(4) 0.053(2) Uani 1 1 d . . . . .
H32 H 1.0485 0.9917 0.7220 0.063 Uiso 1 1 calc R . . . .
C33 C 0.9373(5) 0.8915(5) 0.6702(4) 0.050(2) Uani 1 1 d . . . . .
H33 H 0.9115 0.9147 0.6285 0.060 Uiso 1 1 calc R . . . .
C34 C 1.1891(8) 0.9224(7) 0.9035(5) 0.102(4) Uani 1 1 d . . . . .
H34A H 1.1942 0.8675 0.8897 0.154 Uiso 1 1 calc GR . . . .
H34B H 1.1515 0.9183 0.9326 0.154 Uiso 1 1 calc GR . . . .
H34C H 1.2521 0.9588 0.9309 0.154 Uiso 1 1 calc GR . . . .
C35 C 0.6717(4) 0.7934(4) 0.4275(4) 0.0310(14) Uani 1 1 d . . . . .
C36 C 0.6659(5) 0.8602(4) 0.4696(4) 0.0411(16) Uani 1 1 d . . . . .
H36 H 0.6180 0.8521 0.4878 0.049 Uiso 1 1 calc R . . . .
C37 C 0.7303(5) 0.9387(4) 0.4849(4) 0.0400(16) Uani 1 1 d . . . . .
H37 H 0.7246 0.9829 0.5127 0.048 Uiso 1 1 calc R . . . .
C38 C 0.8029(5) 0.9519(4) 0.4592(4) 0.0409(17) Uani 1 1 d . . . . .
C39 C 0.8102(5) 0.8853(5) 0.4169(4) 0.0451(18) Uani 1 1 d . . . . .
H39 H 0.8583 0.8938 0.3989 0.054 Uiso 1 1 calc R . . . .
C40 C 0.7465(5) 0.8073(4) 0.4019(4) 0.0379(16) Uani 1 1 d . . . . .
H40 H 0.7527 0.7631 0.3744 0.045 Uiso 1 1 calc R . . . .
C41 C 0.9185(6) 1.0549(5) 0.4338(4) 0.054(2) Uani 1 1 d . . . . .
H41A H 0.8784 1.0437 0.3828 0.081 Uiso 1 1 calc GR . . . .
H41B H 0.9642 1.0219 0.4435 0.081 Uiso 1 1 calc GR . . . .
H41C H 0.9519 1.1137 0.4475 0.081 Uiso 1 1 calc GR . . . .
C42 C 0.8427(5) 0.5629(4) 0.3652(4) 0.0364(15) Uani 1 1 d . . . . .
C43 C 0.8564(6) 0.6068(5) 0.3104(4) 0.0495(19) Uani 1 1 d . . . . .
H43 H 0.8231 0.6470 0.2949 0.059 Uiso 1 1 calc R . . . .
C44 C 0.9182(5) 0.5914(6) 0.2789(5) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.9255 0.6197 0.2417 0.066 Uiso 1 1 calc R . . . .
C45 C 0.9687(5) 0.5329(6) 0.3041(5) 0.052(2) Uani 1 1 d . . . . .
C46 C 0.9579(5) 0.4879(5) 0.3574(5) 0.053(2) Uani 1 1 d . . . . .
H46 H 0.9917 0.4479 0.3727 0.064 Uiso 1 1 calc R . . . .
C47 C 0.8941(5) 0.5043(4) 0.3879(4) 0.0430(17) Uani 1 1 d . . . . .
H47 H 0.8861 0.4748 0.4243 0.052 Uiso 1 1 calc R . . . .
C48 C 1.0867(9) 0.4673(10) 0.2960(7) 0.131(6) Uani 1 1 d . . . . .
H48A H 1.1250 0.4642 0.2681 0.196 Uiso 1 1 calc GR . . . .
H48B H 1.0453 0.4125 0.2909 0.196 Uiso 1 1 calc GR . . . .
H48C H 1.1280 0.4864 0.3463 0.196 Uiso 1 1 calc GR . . . .
C49 C 0.3506(4) 0.4212(4) 0.2764(4) 0.0320(14) Uani 1 1 d . . . . .
C50 C 0.3509(5) 0.3392(5) 0.2544(4) 0.0486(19) Uani 1 1 d . . . . .
H50 H 0.4029 0.3183 0.2789 0.058 Uiso 1 1 calc R . . . .
C51 C 0.2725(6) 0.2894(5) 0.1954(5) 0.059(2) Uani 1 1 d . . . . .
H51 H 0.2714 0.2342 0.1815 0.071 Uiso 1 1 calc R . . . .
C52 C 0.1964(6) 0.3204(5) 0.1572(4) 0.0496(19) Uani 1 1 d . . . . .
C53 C 0.1981(5) 0.4017(5) 0.1779(4) 0.0469(18) Uani 1 1 d . . . . .
H53 H 0.1474 0.4231 0.1517 0.056 Uiso 1 1 calc R . . . .
C54 C 0.2746(5) 0.4522(5) 0.2371(4) 0.0395(16) Uani 1 1 d . . . . .
H54 H 0.2748 0.5072 0.2506 0.047 Uiso 1 1 calc R . . . .
C55 C 0.0414(10) 0.2885(10) 0.0619(7) 0.137(6) Uani 1 1 d . . . . .
H55A H -0.0034 0.2417 0.0261 0.205 Uiso 1 1 calc GR . . . .
H55B H 0.0564 0.3354 0.0382 0.205 Uiso 1 1 calc GR . . . .
H55C H 0.0137 0.3041 0.0948 0.205 Uiso 1 1 calc GR . . . .
C56 C 0.3721(5) 0.8723(4) 0.3363(4) 0.0378(16) Uani 1 1 d . . . . .
C57 C 0.3993(5) 0.9530(5) 0.3781(4) 0.051(2) Uani 1 1 d . . . . .
H57 H 0.3648 0.9722 0.4021 0.061 Uiso 1 1 calc R . . . .
C58 C 0.4869(5) 0.9995(5) 0.3777(5) 0.052(2) Uani 1 1 d . . . . .
H58 H 0.5214 1.0537 0.4018 0.062 Uiso 1 1 calc R . . . .
C59 C 0.5119(5) 0.9465(4) 0.3330(4) 0.0392(16) Uani 1 1 d . . . . .
C60 C 0.5855(5) 0.9521(4) 0.3063(4) 0.0414(17) Uani 1 1 d . . . . .
C61 C 0.6624(5) 1.0127(4) 0.3003(4) 0.0452(18) Uani 1 1 d . . . . .
H61 H 0.6860 1.0686 0.3228 0.054 Uiso 1 1 calc R . . . .
C62 C 0.6961(5) 0.9741(4) 0.2555(4) 0.0426(17) Uani 1 1 d . . . . .
H62 H 0.7466 0.9995 0.2428 0.051 Uiso 1 1 calc R . . . .
C63 C 0.6405(5) 0.8890(4) 0.2320(4) 0.0366(16) Uani 1 1 d . . . . .
C64 C 0.6339(5) 0.8258(4) 0.1784(4) 0.0368(15) Uani 1 1 d . . . . .
C65 C 0.5553(5) 0.7542(5) 0.1472(4) 0.0418(17) Uani 1 1 d . . . . .
C66 C 0.5348(6) 0.6968(5) 0.0841(4) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.5754 0.6957 0.0598 0.067 Uiso 1 1 calc R . . . .
C67 C 0.4448(6) 0.6432(5) 0.0648(5) 0.056(2) Uani 1 1 d . . . . .
H67 H 0.4134 0.6007 0.0248 0.067 Uiso 1 1 calc R . . . .
C68 C 0.4085(5) 0.6650(5) 0.1177(4) 0.0461(18) Uani 1 1 d . . . . .
C69 C 0.3180(5) 0.6293(5) 0.1181(4) 0.0415(17) Uani 1 1 d . . . . .
C70 C 0.2788(5) 0.6584(4) 0.1652(4) 0.0387(16) Uani 1 1 d . . . . .
C71 C 0.1855(5) 0.6270(5) 0.1657(4) 0.0491(19) Uani 1 1 d . . . . .
H71 H 0.1378 0.5810 0.1347 0.059 Uiso 1 1 calc R . . . .
C72 C 0.1791(5) 0.6759(5) 0.2192(4) 0.0447(18) Uani 1 1 d . . . . .
H72 H 0.1253 0.6697 0.2306 0.054 Uiso 1 1 calc R . . . .
C73 C 0.2684(4) 0.7392(4) 0.2559(4) 0.0383(16) Uani 1 1 d . . . . .
C74 C 0.2883(5) 0.8066(5) 0.3114(4) 0.0398(16) Uani 1 1 d . . . . .
C75 C 0.7126(5) 0.8354(5) 0.1516(4) 0.0409(17) Uani 1 1 d . . . . .
C76 C 0.7993(5) 0.8196(5) 0.1918(4) 0.0467(18) Uani 1 1 d . . . . .
C77 C 0.8698(5) 0.8239(5) 0.1662(5) 0.053(2) Uani 1 1 d . . . . .
C78 C 0.8561(6) 0.8428(6) 0.0995(5) 0.060(2) Uani 1 1 d . . . . .
C79 C 0.7725(7) 0.8591(7) 0.0566(5) 0.069(3) Uani 1 1 d . . . . .
C80 C 0.7020(6) 0.8553(5) 0.0823(5) 0.053(2) Uani 1 1 d . . . . .
C81 C 0.2540(6) 0.5550(5) 0.0592(4) 0.0464(18) Uani 1 1 d . . . . .
C82 C 0.2781(6) 0.4806(5) 0.0551(4) 0.050(2) Uani 1 1 d . . . . .
C83 C 0.2205(8) 0.4140(6) 0.0003(5) 0.072(3) Uani 1 1 d . . . . .
C84 C 0.1358(8) 0.4208(7) -0.0508(5) 0.081(4) Uani 1 1 d . . . . .
C85 C 0.1103(6) 0.4947(7) -0.0479(4) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.1687(6) 0.5617(6) 0.0054(5) 0.057(2) Uani 1 1 d . . . . .
C87 C 0.2146(4) 0.8035(4) 0.3423(4) 0.0362(15) Uani 1 1 d . . . . .
C88 C 0.1628(5) 0.8641(4) 0.3369(4) 0.0413(17) Uani 1 1 d . . . . .
C89 C 0.0945(5) 0.8600(5) 0.3652(4) 0.0466(19) Uani 1 1 d . . . . .
C90 C 0.0731(5) 0.7941(5) 0.4000(4) 0.0463(18) Uani 1 1 d . . . . .
C91 C 0.1216(5) 0.7328(5) 0.4060(4) 0.0421(17) Uani 1 1 d . . . . .
C92 C 0.1907(5) 0.7379(4) 0.3778(4) 0.0394(16) Uani 1 1 d . . . . .
C93 C 0.5977(4) 0.7122(4) 0.4038(4) 0.0337(14) Uani 1 1 d . . . . .
C94 C 0.5184(4) 0.6929(4) 0.3432(4) 0.0333(14) Uani 1 1 d . . . . .
H94 H 0.4779 0.6390 0.3340 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N5 2.058(6) . ?
Sn1 N6 2.084(5) . ?
Sn1 N7 2.054(6) . ?
Sn1 N8 2.077(5) . ?
Sn1 C94 2.070(6) . ?
Co1 N1 1.947(5) . ?
Co1 N2 1.955(6) . ?
Co1 N3 1.954(5) . ?
Co1 N4 1.959(6) . ?
Co1 C93 1.966(7) . ?
F1 C92 1.341(7) . ?
F2 C91 1.341(8) . ?
F3 C90 1.335(8) . ?
F4 C89 1.334(8) . ?
F5 C88 1.354(8) . ?
F6 C82 1.345(9) . ?
F7 C83 1.355(11) . ?
F8 C84 1.340(9) . ?
F9 C85 1.340(10) . ?
F10 C86 1.322(10) . ?
F11 C80 1.352(9) . ?
F12 C79 1.351(10) . ?
F13 C78 1.363(9) . ?
F14 C77 1.357(9) . ?
F15 C76 1.344(9) . ?
O1 C24 1.366(8) . ?
O1 C27 1.423(9) . ?
O2 C31 1.377(8) . ?
O2 C34 1.421(10) . ?
O3 C45 1.384(9) . ?
O3 C48 1.419(13) . ?
O4 C52 1.376(9) . ?
O4 C55 1.348(14) . ?
O5 C38 1.376(8) . ?
O5 C41 1.440(9) . ?
N1 C1 1.391(8) . ?
N1 C4 1.390(8) . ?
N2 C6 1.378(8) . ?
N2 C9 1.378(8) . ?
N3 C11 1.397(8) . ?
N3 C14 1.388(8) . ?
N4 C16 1.400(8) . ?
N4 C19 1.385(8) . ?
N5 C56 1.394(9) . ?
N5 C59 1.367(8) . ?
N6 C70 1.364(8) . ?
N6 C73 1.405(8) . ?
N7 C65 1.414(9) . ?
N7 C68 1.396(8) . ?
N8 C60 1.395(9) . ?
N8 C63 1.366(9) . ?
C1 C2 1.446(9) . ?
C1 C20 1.383(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.450(9) . ?
C4 C5 1.384(9) . ?
C5 C6 1.394(9) . ?
C5 C21 1.488(8) . ?
C6 C7 1.437(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.342(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.426(9) . ?
C9 C10 1.398(9) . ?
C10 C11 1.368(9) . ?
C10 C28 1.487(9) . ?
C11 C12 1.438(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.339(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.433(8) . ?
C14 C15 1.387(9) . ?
C15 C16 1.374(9) . ?
C15 C42 1.479(9) . ?
C16 C17 1.411(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.333(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.433(9) . ?
C19 C20 1.374(9) . ?
C20 C49 1.517(8) . ?
C21 C22 1.372(10) . ?
C21 C26 1.401(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(10) . ?
C24 C25 1.377(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.370(10) . ?
C28 C33 1.398(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(10) . ?
C31 C32 1.351(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(9) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.387(9) . ?
C35 C40 1.411(9) . ?
C35 C93 1.474(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(10) . ?
C38 C39 1.396(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(9) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.404(10) . ?
C42 C47 1.383(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(11) . ?
C45 C46 1.374(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.403(10) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.400(9) . ?
C49 C54 1.382(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(11) . ?
C52 C53 1.370(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(9) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.416(10) . ?
C56 C74 1.394(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.405(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.425(10) . ?
C59 C60 1.415(10) . ?
C60 C61 1.423(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.420(9) . ?
C63 C64 1.410(9) . ?
C64 C65 1.406(9) . ?
C64 C75 1.488(9) . ?
C65 C66 1.422(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.375(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.432(10) . ?
C68 C69 1.401(10) . ?
C69 C70 1.410(10) . ?
C69 C81 1.516(9) . ?
C70 C71 1.429(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.349(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.436(9) . ?
C73 C74 1.419(10) . ?
C74 C87 1.481(9) . ?
C75 C76 1.382(10) . ?
C75 C80 1.403(11) . ?
C76 C77 1.358(10) . ?
C77 C78 1.342(12) . ?
C78 C79 1.364(12) . ?
C79 C80 1.360(11) . ?
C81 C82 1.367(11) . ?
C81 C86 1.400(11) . ?
C82 C83 1.380(10) . ?
C83 C84 1.372(15) . ?
C84 C85 1.368(15) . ?
C85 C86 1.373(11) . ?
C87 C88 1.403(9) . ?
C87 C92 1.385(10) . ?
C88 C89 1.365(10) . ?
C89 C90 1.371(11) . ?
C90 C91 1.377(10) . ?
C91 C92 1.373(10) . ?
C93 C94 1.331(9) . ?
C94 H94 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
N5 Sn1 N6 82.3(2) . . ?
N5 Sn1 N8 75.2(2) . . ?
N5 Sn1 C94 111.9(2) . . ?
N7 Sn1 N5 133.7(2) . . ?
N7 Sn1 N6 86.8(2) . . ?
N7 Sn1 N8 82.3(2) . . ?
N7 Sn1 C94 114.4(2) . . ?
N8 Sn1 N6 135.9(2) . . ?
C94 Sn1 N6 103.2(2) . . ?
C94 Sn1 N8 120.3(2) . . ?
N1 Co1 N2 89.9(2) . . ?
N1 Co1 N3 166.1(2) . . ?
N1 Co1 N4 89.9(2) . . ?
N1 Co1 C93 96.0(2) . . ?
N2 Co1 N4 179.0(2) . . ?
N2 Co1 C93 91.8(3) . . ?
N3 Co1 N2 90.2(2) . . ?
N3 Co1 N4 89.7(2) . . ?
N3 Co1 C93 97.9(2) . . ?
N4 Co1 C93 89.2(2) . . ?
C24 O1 C27 116.6(6) . . ?
C31 O2 C34 118.0(7) . . ?
C45 O3 C48 115.9(8) . . ?
C55 O4 C52 121.5(10) . . ?
C38 O5 C41 117.1(6) . . ?
C1 N1 Co1 127.5(4) . . ?
C4 N1 Co1 127.1(4) . . ?
C4 N1 C1 105.3(5) . . ?
C6 N2 Co1 126.6(5) . . ?
C6 N2 C9 105.0(5) . . ?
C9 N2 Co1 127.8(4) . . ?
C11 N3 Co1 127.1(4) . . ?
C14 N3 Co1 127.4(4) . . ?
C14 N3 C11 105.5(5) . . ?
C16 N4 Co1 126.4(4) . . ?
C19 N4 Co1 126.5(4) . . ?
C19 N4 C16 104.6(5) . . ?
C56 N5 Sn1 130.1(4) . . ?
C59 N5 Sn1 117.1(5) . . ?
C59 N5 C56 110.3(6) . . ?
C70 N6 Sn1 125.1(5) . . ?
C70 N6 C73 109.6(6) . . ?
C73 N6 Sn1 122.4(4) . . ?
C65 N7 Sn1 125.8(4) . . ?
C68 N7 Sn1 124.5(5) . . ?
C68 N7 C65 107.2(6) . . ?
C60 N8 Sn1 116.5(4) . . ?
C63 N8 Sn1 132.5(5) . . ?
C63 N8 C60 110.9(5) . . ?
N1 C1 C2 109.8(6) . . ?
C20 C1 N1 124.3(6) . . ?
C20 C1 C2 125.4(6) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.5(6) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.0(6) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 110.0(6) . . ?
C5 C4 N1 126.0(6) . . ?
C5 C4 C3 123.9(6) . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 C21 120.0(6) . . ?
C6 C5 C21 118.8(6) . . ?
N2 C6 C5 125.5(6) . . ?
N2 C6 C7 110.4(6) . . ?
C5 C6 C7 123.6(6) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 C6 106.4(6) . . ?
C8 C7 H7 126.8 . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.9(6) . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C8 110.1(6) . . ?
N2 C9 C10 125.1(6) . . ?
C10 C9 C8 124.8(6) . . ?
C9 C10 C28 119.6(6) . . ?
C11 C10 C9 122.4(6) . . ?
C11 C10 C28 118.0(6) . . ?
N3 C11 C12 109.2(6) . . ?
C10 C11 N3 126.0(6) . . ?
C10 C11 C12 124.3(6) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.7(6) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 107.9(6) . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C13 109.6(6) . . ?
C15 C14 N3 125.6(6) . . ?
C15 C14 C13 124.7(6) . . ?
C14 C15 C42 118.3(6) . . ?
C16 C15 C14 122.7(6) . . ?
C16 C15 C42 119.0(6) . . ?
N4 C16 C17 109.8(6) . . ?
C15 C16 N4 124.2(6) . . ?
C15 C16 C17 125.8(6) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 C16 108.4(6) . . ?
C18 C17 H17 125.8 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.2(6) . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C18 109.9(6) . . ?
C20 C19 N4 124.3(6) . . ?
C20 C19 C18 125.7(6) . . ?
C1 C20 C49 117.9(5) . . ?
C19 C20 C1 123.3(6) . . ?
C19 C20 C49 118.4(6) . . ?
C22 C21 C5 121.8(6) . . ?
C22 C21 C26 116.8(6) . . ?
C26 C21 C5 121.3(6) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(7) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
O1 C24 C23 125.6(7) . . ?
O1 C24 C25 115.1(7) . . ?
C23 C24 C25 119.3(7) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 H26 119.4 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 121.5(6) . . ?
C29 C28 C33 117.0(6) . . ?
C33 C28 C10 121.1(6) . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.3(7) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(7) . . ?
C31 C30 H30 120.5 . . ?
O2 C31 C30 123.1(7) . . ?
C32 C31 O2 117.4(7) . . ?
C32 C31 C30 119.5(7) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.0(6) . . ?
C36 C35 C93 121.7(6) . . ?
C40 C35 C93 120.0(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
O5 C38 C37 115.5(7) . . ?
O5 C38 C39 125.1(7) . . ?
C37 C38 C39 119.3(6) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 H40 119.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C15 120.8(6) . . ?
C47 C42 C15 121.3(6) . . ?
C47 C42 C43 117.9(7) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(8) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(8) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 O3 113.4(8) . . ?
C46 C45 O3 123.8(8) . . ?
C46 C45 C44 122.8(8) . . ?
C45 C46 H46 121.2 . . ?
C45 C46 C47 117.7(7) . . ?
C47 C46 H46 121.2 . . ?
C42 C47 C46 121.9(7) . . ?
C42 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C20 120.0(6) . . ?
C54 C49 C20 120.5(6) . . ?
C54 C49 C50 119.4(6) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.1(7) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(8) . . ?
C52 C51 H51 119.5 . . ?
O4 C52 C51 116.9(8) . . ?
C53 C52 O4 123.8(8) . . ?
C53 C52 C51 119.4(7) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(7) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 120.3(7) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 C57 106.0(6) . . ?
C74 C56 N5 120.1(6) . . ?
C74 C56 C57 133.1(7) . . ?
C56 C57 H57 125.4 . . ?
C58 C57 C56 109.3(7) . . ?
C58 C57 H57 125.4 . . ?
C57 C58 H58 127.0 . . ?
C57 C58 C59 106.0(7) . . ?
C59 C58 H58 127.0 . . ?
N5 C59 C58 108.4(6) . . ?
N5 C59 C60 114.2(6) . . ?
C60 C59 C58 137.4(7) . . ?
N8 C60 C59 113.1(6) . . ?
N8 C60 C61 105.8(7) . . ?
C59 C60 C61 140.6(7) . . ?
C60 C61 H61 125.9 . . ?
C62 C61 C60 108.2(7) . . ?
C62 C61 H61 125.9 . . ?
C61 C62 H62 125.8 . . ?
C61 C62 C63 108.4(6) . . ?
C63 C62 H62 125.8 . . ?
N8 C63 C62 106.7(6) . . ?
N8 C63 C64 120.5(6) . . ?
C64 C63 C62 132.2(7) . . ?
C63 C64 C75 118.9(6) . . ?
C65 C64 C63 123.6(6) . . ?
C65 C64 C75 117.5(6) . . ?
N7 C65 C66 107.8(6) . . ?
C64 C65 N7 125.1(6) . . ?
C64 C65 C66 126.6(7) . . ?
C65 C66 H66 125.6 . . ?
C67 C66 C65 108.8(7) . . ?
C67 C66 H66 125.6 . . ?
C66 C67 H67 126.3 . . ?
C66 C67 C68 107.4(7) . . ?
C68 C67 H67 126.3 . . ?
N7 C68 C67 108.7(6) . . ?
N7 C68 C69 123.9(7) . . ?
C69 C68 C67 127.2(7) . . ?
C68 C69 C70 126.4(7) . . ?
C68 C69 C81 116.4(7) . . ?
C70 C69 C81 117.1(6) . . ?
N6 C70 C69 123.5(6) . . ?
N6 C70 C71 107.9(6) . . ?
C69 C70 C71 128.6(7) . . ?
C70 C71 H71 126.1 . . ?
C72 C71 C70 107.8(6) . . ?
C72 C71 H71 126.1 . . ?
C71 C72 H72 125.3 . . ?
C71 C72 C73 109.4(7) . . ?
C73 C72 H72 125.3 . . ?
N6 C73 C72 105.4(6) . . ?
N6 C73 C74 127.6(6) . . ?
C74 C73 C72 126.8(7) . . ?
C56 C74 C73 122.8(7) . . ?
C56 C74 C87 121.1(7) . . ?
C73 C74 C87 116.1(6) . . ?
C76 C75 C64 121.8(7) . . ?
C76 C75 C80 115.5(7) . . ?
C80 C75 C64 122.6(6) . . ?
F15 C76 C75 119.2(7) . . ?
F15 C76 C77 118.5(7) . . ?
C77 C76 C75 122.3(8) . . ?
F14 C77 C76 120.1(8) . . ?
C78 C77 F14 119.9(8) . . ?
C78 C77 C76 120.0(8) . . ?
F13 C78 C79 118.4(9) . . ?
C77 C78 F13 120.5(8) . . ?
C77 C78 C79 121.1(8) . . ?
F12 C79 C78 121.6(8) . . ?
F12 C79 C80 119.5(8) . . ?
C80 C79 C78 118.9(9) . . ?
F11 C80 C75 118.3(7) . . ?
F11 C80 C79 119.4(8) . . ?
C79 C80 C75 122.2(8) . . ?
C82 C81 C69 122.0(7) . . ?
C82 C81 C86 117.6(7) . . ?
C86 C81 C69 120.4(7) . . ?
F6 C82 C81 120.3(7) . . ?
F6 C82 C83 118.0(9) . . ?
C81 C82 C83 121.7(9) . . ?
F7 C83 C82 119.2(10) . . ?
F7 C83 C84 120.7(8) . . ?
C84 C83 C82 120.1(10) . . ?
F8 C84 C83 119.7(11) . . ?
F8 C84 C85 120.9(11) . . ?
C85 C84 C83 119.4(8) . . ?
F9 C85 C84 119.5(9) . . ?
F9 C85 C86 119.8(11) . . ?
C84 C85 C86 120.6(9) . . ?
F10 C86 C81 121.1(7) . . ?
F10 C86 C85 118.2(9) . . ?
C85 C86 C81 120.7(9) . . ?
C88 C87 C74 123.6(6) . . ?
C92 C87 C74 121.2(6) . . ?
C92 C87 C88 115.2(6) . . ?
F5 C88 C87 118.6(7) . . ?
F5 C88 C89 118.5(6) . . ?
C89 C88 C87 122.9(7) . . ?
F4 C89 C88 120.0(7) . . ?
F4 C89 C90 119.9(7) . . ?
C88 C89 C90 120.1(7) . . ?
F3 C90 C89 120.0(7) . . ?
F3 C90 C91 121.0(7) . . ?
C89 C90 C91 119.0(7) . . ?
F2 C91 C90 119.1(7) . . ?
F2 C91 C92 120.4(7) . . ?
C92 C91 C90 120.4(7) . . ?
F1 C92 C87 119.4(7) . . ?
F1 C92 C91 118.1(7) . . ?
C91 C92 C87 122.5(7) . . ?
C35 C93 Co1 116.2(5) . . ?
C94 C93 Co1 118.5(5) . . ?
C94 C93 C35 125.3(6) . . ?
Sn1 C94 H94 116.9 . . ?
C93 C94 Sn1 126.1(5) . . ?
C93 C94 H94 116.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N5 C56 C57 162.0(5) . . . . ?
Sn1 N5 C56 C74 -27.1(9) . . . . ?
Sn1 N5 C59 C58 -163.7(5) . . . . ?
Sn1 N5 C59 C60 17.7(8) . . . . ?
Sn1 N6 C70 C69 -20.5(10) . . . . ?
Sn1 N6 C70 C71 159.4(5) . . . . ?
Sn1 N6 C73 C72 -160.8(5) . . . . ?
Sn1 N6 C73 C74 24.8(10) . . . . ?
Sn1 N7 C65 C64 -25.1(10) . . . . ?
Sn1 N7 C65 C66 162.6(5) . . . . ?
Sn1 N7 C68 C67 -163.9(5) . . . . ?
Sn1 N7 C68 C69 20.3(11) . . . . ?
Sn1 N8 C60 C59 -11.2(8) . . . . ?
Sn1 N8 C60 C61 175.2(4) . . . . ?
Sn1 N8 C63 C62 -174.3(5) . . . . ?
Sn1 N8 C63 C64 13.6(10) . . . . ?
Co1 N1 C1 C2 173.0(4) . . . . ?
Co1 N1 C1 C20 -15.3(9) . . . . ?
Co1 N1 C4 C3 -174.2(4) . . . . ?
Co1 N1 C4 C5 10.2(9) . . . . ?
Co1 N2 C6 C5 20.8(10) . . . . ?
Co1 N2 C6 C7 -167.0(5) . . . . ?
Co1 N2 C9 C8 167.8(5) . . . . ?
Co1 N2 C9 C10 -13.7(10) . . . . ?
Co1 N3 C11 C10 -10.5(10) . . . . ?
Co1 N3 C11 C12 177.4(5) . . . . ?
Co1 N3 C14 C13 -176.8(4) . . . . ?
Co1 N3 C14 C15 7.2(9) . . . . ?
Co1 N4 C16 C15 24.5(9) . . . . ?
Co1 N4 C16 C17 -160.8(5) . . . . ?
Co1 N4 C19 C18 160.5(4) . . . . ?
Co1 N4 C19 C20 -23.5(9) . . . . ?
Co1 C93 C94 Sn1 178.8(3) . . . . ?
F2 C91 C92 F1 3.1(10) . . . . ?
F2 C91 C92 C87 -177.3(6) . . . . ?
F3 C90 C91 F2 -3.6(11) . . . . ?
F3 C90 C91 C92 179.5(6) . . . . ?
F4 C89 C90 F3 -1.5(11) . . . . ?
F4 C89 C90 C91 177.6(7) . . . . ?
F5 C88 C89 F4 0.8(11) . . . . ?
F5 C88 C89 C90 178.3(7) . . . . ?
F6 C82 C83 F7 0.9(13) . . . . ?
F6 C82 C83 C84 179.2(9) . . . . ?
F7 C83 C84 F8 -1.3(16) . . . . ?
F7 C83 C84 C85 179.8(9) . . . . ?
F8 C84 C85 F9 -1.0(15) . . . . ?
F8 C84 C85 C86 -178.7(8) . . . . ?
F9 C85 C86 F10 0.1(13) . . . . ?
F9 C85 C86 C81 -179.8(8) . . . . ?
F12 C79 C80 F11 -2.7(15) . . . . ?
F12 C79 C80 C75 179.9(8) . . . . ?
F13 C78 C79 F12 -1.3(15) . . . . ?
F13 C78 C79 C80 178.3(9) . . . . ?
F14 C77 C78 F13 -0.2(13) . . . . ?
F14 C77 C78 C79 178.7(9) . . . . ?
F15 C76 C77 F14 0.9(12) . . . . ?
F15 C76 C77 C78 178.8(8) . . . . ?
O1 C24 C25 C26 -179.4(6) . . . . ?
O2 C31 C32 C33 178.9(8) . . . . ?
O3 C45 C46 C47 178.6(7) . . . . ?
O4 C52 C53 C54 179.5(7) . . . . ?
O5 C38 C39 C40 -177.0(7) . . . . ?
N1 C1 C2 C3 5.6(8) . . . . ?
N1 C1 C20 C19 10.1(10) . . . . ?
N1 C1 C20 C49 -162.9(6) . . . . ?
N1 C4 C5 C6 -13.2(10) . . . . ?
N1 C4 C5 C21 168.6(6) . . . . ?
N2 C6 C7 C8 -3.7(8) . . . . ?
N2 C9 C10 C11 8.5(11) . . . . ?
N2 C9 C10 C28 -171.4(6) . . . . ?
N3 C11 C12 C13 0.3(8) . . . . ?
N3 C14 C15 C16 -7.7(11) . . . . ?
N3 C14 C15 C42 172.5(6) . . . . ?
N4 C16 C17 C18 -1.2(8) . . . . ?
N4 C19 C20 C1 9.8(10) . . . . ?
N4 C19 C20 C49 -177.2(6) . . . . ?
N5 C56 C57 C58 -1.3(9) . . . . ?
N5 C56 C74 C73 -3.5(10) . . . . ?
N5 C56 C74 C87 176.3(6) . . . . ?
N5 C59 C60 N8 -4.0(9) . . . . ?
N5 C59 C60 C61 166.2(9) . . . . ?
N6 C70 C71 C72 1.7(9) . . . . ?
N6 C73 C74 C56 3.2(11) . . . . ?
N6 C73 C74 C87 -176.6(6) . . . . ?
N7 C65 C66 C67 1.3(10) . . . . ?
N7 C68 C69 C70 3.6(13) . . . . ?
N7 C68 C69 C81 179.9(7) . . . . ?
N8 C60 C61 C62 0.8(8) . . . . ?
N8 C63 C64 C65 10.1(11) . . . . ?
N8 C63 C64 C75 -171.4(6) . . . . ?
C1 N1 C4 C3 5.6(7) . . . . ?
C1 N1 C4 C5 -170.0(6) . . . . ?
C1 C2 C3 C4 -2.0(7) . . . . ?
C1 C20 C49 C50 -122.9(7) . . . . ?
C1 C20 C49 C54 61.8(9) . . . . ?
C2 C1 C20 C19 -179.4(6) . . . . ?
C2 C1 C20 C49 7.5(10) . . . . ?
C2 C3 C4 N1 -2.2(8) . . . . ?
C2 C3 C4 C5 173.4(6) . . . . ?
C3 C4 C5 C6 171.9(6) . . . . ?
C3 C4 C5 C21 -6.3(10) . . . . ?
C4 N1 C1 C2 -6.8(7) . . . . ?
C4 N1 C1 C20 164.9(6) . . . . ?
C4 C5 C6 N2 -2.9(10) . . . . ?
C4 C5 C6 C7 -174.1(6) . . . . ?
C4 C5 C21 C22 74.6(9) . . . . ?
C4 C5 C21 C26 -108.7(7) . . . . ?
C5 C6 C7 C8 168.6(7) . . . . ?
C5 C21 C22 C23 178.5(7) . . . . ?
C5 C21 C26 C25 -179.0(6) . . . . ?
C6 N2 C9 C8 -3.5(7) . . . . ?
C6 N2 C9 C10 175.1(6) . . . . ?
C6 C5 C21 C22 -103.7(8) . . . . ?
C6 C5 C21 C26 73.0(9) . . . . ?
C6 C7 C8 C9 1.4(8) . . . . ?
C7 C8 C9 N2 1.3(8) . . . . ?
C7 C8 C9 C10 -177.3(7) . . . . ?
C8 C9 C10 C11 -173.1(7) . . . . ?
C8 C9 C10 C28 6.9(11) . . . . ?
C9 N2 C6 C5 -167.8(6) . . . . ?
C9 N2 C6 C7 4.4(7) . . . . ?
C9 C10 C11 N3 3.9(11) . . . . ?
C9 C10 C11 C12 174.8(7) . . . . ?
C9 C10 C28 C29 96.4(9) . . . . ?
C9 C10 C28 C33 -90.6(9) . . . . ?
C10 C11 C12 C13 -172.0(7) . . . . ?
C10 C28 C29 C30 172.7(8) . . . . ?
C10 C28 C33 C32 -172.9(7) . . . . ?
C11 N3 C14 C13 2.1(7) . . . . ?
C11 N3 C14 C15 -173.9(6) . . . . ?
C11 C10 C28 C29 -83.5(9) . . . . ?
C11 C10 C28 C33 89.5(9) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 N3 -2.0(8) . . . . ?
C12 C13 C14 C15 174.1(7) . . . . ?
C13 C14 C15 C16 176.9(6) . . . . ?
C13 C14 C15 C42 -2.8(10) . . . . ?
C14 N3 C11 C10 170.6(7) . . . . ?
C14 N3 C11 C12 -1.5(7) . . . . ?
C14 C15 C16 N4 -8.6(10) . . . . ?
C14 C15 C16 C17 177.6(7) . . . . ?
C14 C15 C42 C43 -104.7(8) . . . . ?
C14 C15 C42 C47 75.5(9) . . . . ?
C15 C16 C17 C18 173.4(7) . . . . ?
C15 C42 C43 C44 -178.9(7) . . . . ?
C15 C42 C47 C46 179.5(7) . . . . ?
C16 N4 C19 C18 -2.7(7) . . . . ?
C16 N4 C19 C20 173.3(6) . . . . ?
C16 C15 C42 C43 75.5(9) . . . . ?
C16 C15 C42 C47 -104.2(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 N4 2.1(8) . . . . ?
C17 C18 C19 C20 -173.8(7) . . . . ?
C18 C19 C20 C1 -174.8(6) . . . . ?
C18 C19 C20 C49 -1.8(10) . . . . ?
C19 N4 C16 C15 -172.3(6) . . . . ?
C19 N4 C16 C17 2.4(7) . . . . ?
C19 C20 C49 C50 63.7(9) . . . . ?
C19 C20 C49 C54 -111.6(7) . . . . ?
C20 C1 C2 C3 -166.0(6) . . . . ?
C20 C49 C50 C51 -178.3(7) . . . . ?
C20 C49 C54 C53 177.2(6) . . . . ?
C21 C5 C6 N2 175.4(6) . . . . ?
C21 C5 C6 C7 4.2(10) . . . . ?
C21 C22 C23 C24 -1.4(12) . . . . ?
C22 C21 C26 C25 -2.1(10) . . . . ?
C22 C23 C24 O1 178.7(7) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C23 C24 C25 C26 -1.9(11) . . . . ?
C24 C25 C26 C21 2.3(11) . . . . ?
C26 C21 C22 C23 1.6(11) . . . . ?
C27 O1 C24 C23 16.3(10) . . . . ?
C27 O1 C24 C25 -166.4(6) . . . . ?
C28 C10 C11 N3 -176.2(6) . . . . ?
C28 C10 C11 C12 -5.2(10) . . . . ?
C28 C29 C30 C31 -0.3(13) . . . . ?
C29 C28 C33 C32 0.4(12) . . . . ?
C29 C30 C31 O2 -179.2(8) . . . . ?
C29 C30 C31 C32 1.6(13) . . . . ?
C30 C31 C32 C33 -1.8(13) . . . . ?
C31 C32 C33 C28 0.9(13) . . . . ?
C33 C28 C29 C30 -0.6(12) . . . . ?
C34 O2 C31 C30 2.9(13) . . . . ?
C34 O2 C31 C32 -177.8(9) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C35 C93 C94 Sn1 -1.3(10) . . . . ?
C36 C35 C40 C39 -1.4(10) . . . . ?
C36 C35 C93 Co1 -91.5(7) . . . . ?
C36 C35 C93 C94 88.6(9) . . . . ?
C36 C37 C38 O5 177.2(6) . . . . ?
C36 C37 C38 C39 0.6(11) . . . . ?
C37 C38 C39 C40 -0.8(11) . . . . ?
C38 C39 C40 C35 1.2(11) . . . . ?
C40 C35 C36 C37 1.2(10) . . . . ?
C40 C35 C93 Co1 94.3(7) . . . . ?
C40 C35 C93 C94 -85.6(9) . . . . ?
C41 O5 C38 C37 -163.8(7) . . . . ?
C41 O5 C38 C39 12.6(11) . . . . ?
C42 C15 C16 N4 171.1(6) . . . . ?
C42 C15 C16 C17 -2.7(10) . . . . ?
C42 C43 C44 C45 -1.7(12) . . . . ?
C43 C42 C47 C46 -0.3(11) . . . . ?
C43 C44 C45 O3 -178.0(7) . . . . ?
C43 C44 C45 C46 2.0(13) . . . . ?
C44 C45 C46 C47 -1.4(12) . . . . ?
C45 C46 C47 C42 0.6(12) . . . . ?
C47 C42 C43 C44 0.9(11) . . . . ?
C48 O3 C45 C44 178.0(9) . . . . ?
C48 O3 C45 C46 -2.1(13) . . . . ?
C49 C50 C51 C52 2.1(13) . . . . ?
C50 C49 C54 C53 1.9(11) . . . . ?
C50 C51 C52 O4 179.5(8) . . . . ?
C50 C51 C52 C53 -0.1(13) . . . . ?
C51 C52 C53 C54 -1.0(12) . . . . ?
C52 C53 C54 C49 0.1(11) . . . . ?
C54 C49 C50 C51 -3.0(11) . . . . ?
C55 O4 C52 C51 174.7(10) . . . . ?
C55 O4 C52 C53 -5.7(14) . . . . ?
C56 N5 C59 C58 0.4(8) . . . . ?
C56 N5 C59 C60 -178.1(6) . . . . ?
C56 C57 C58 C59 1.6(9) . . . . ?
C56 C74 C87 C88 63.3(10) . . . . ?
C56 C74 C87 C92 -118.0(8) . . . . ?
C57 C56 C74 C73 164.5(8) . . . . ?
C57 C56 C74 C87 -15.7(12) . . . . ?
C57 C58 C59 N5 -1.2(9) . . . . ?
C57 C58 C59 C60 176.8(8) . . . . ?
C58 C59 C60 N8 178.1(8) . . . . ?
C58 C59 C60 C61 -11.8(17) . . . . ?
C59 N5 C56 C57 0.5(8) . . . . ?
C59 N5 C56 C74 171.4(6) . . . . ?
C59 C60 C61 C62 -169.8(9) . . . . ?
C60 N8 C63 C62 2.2(8) . . . . ?
C60 N8 C63 C64 -169.8(6) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C61 C62 C63 N8 -1.7(8) . . . . ?
C61 C62 C63 C64 169.1(7) . . . . ?
C62 C63 C64 C65 -159.6(8) . . . . ?
C62 C63 C64 C75 18.9(12) . . . . ?
C63 N8 C60 C59 171.6(6) . . . . ?
C63 N8 C60 C61 -1.9(8) . . . . ?
C63 C64 C65 N7 -3.8(12) . . . . ?
C63 C64 C65 C66 167.1(8) . . . . ?
C63 C64 C75 C76 77.0(9) . . . . ?
C63 C64 C75 C80 -107.3(9) . . . . ?
C64 C65 C66 C67 -170.9(8) . . . . ?
C64 C75 C76 F15 -3.2(11) . . . . ?
C64 C75 C76 C77 176.5(7) . . . . ?
C64 C75 C80 F11 6.4(12) . . . . ?
C64 C75 C80 C79 -176.1(8) . . . . ?
C65 N7 C68 C67 -0.8(9) . . . . ?
C65 N7 C68 C69 -176.6(7) . . . . ?
C65 C64 C75 C76 -104.3(8) . . . . ?
C65 C64 C75 C80 71.3(10) . . . . ?
C65 C66 C67 C68 -1.8(10) . . . . ?
C66 C67 C68 N7 1.6(10) . . . . ?
C66 C67 C68 C69 177.2(8) . . . . ?
C67 C68 C69 C70 -171.4(8) . . . . ?
C67 C68 C69 C81 4.9(12) . . . . ?
C68 N7 C65 C64 172.0(7) . . . . ?
C68 N7 C65 C66 -0.3(8) . . . . ?
C68 C69 C70 N6 -3.4(12) . . . . ?
C68 C69 C70 C71 176.7(8) . . . . ?
C68 C69 C81 C82 64.0(10) . . . . ?
C68 C69 C81 C86 -114.0(9) . . . . ?
C69 C70 C71 C72 -178.4(8) . . . . ?
C69 C81 C82 F6 0.9(12) . . . . ?
C69 C81 C82 C83 -178.5(8) . . . . ?
C69 C81 C86 F10 0.3(12) . . . . ?
C69 C81 C86 C85 -179.8(8) . . . . ?
C70 N6 C73 C72 0.7(8) . . . . ?
C70 N6 C73 C74 -173.7(7) . . . . ?
C70 C69 C81 C82 -119.4(9) . . . . ?
C70 C69 C81 C86 62.6(10) . . . . ?
C70 C71 C72 C73 -1.2(9) . . . . ?
C71 C72 C73 N6 0.3(9) . . . . ?
C71 C72 C73 C74 174.8(7) . . . . ?
C72 C73 C74 C56 -170.0(7) . . . . ?
C72 C73 C74 C87 10.1(11) . . . . ?
C73 N6 C70 C69 178.6(7) . . . . ?
C73 N6 C70 C71 -1.5(8) . . . . ?
C73 C74 C87 C88 -116.8(8) . . . . ?
C73 C74 C87 C92 61.9(9) . . . . ?
C74 C56 C57 C58 -170.5(8) . . . . ?
C74 C87 C88 F5 0.5(10) . . . . ?
C74 C87 C88 C89 179.5(7) . . . . ?
C74 C87 C92 F1 0.6(10) . . . . ?
C74 C87 C92 C91 -179.0(7) . . . . ?
C75 C64 C65 N7 177.6(7) . . . . ?
C75 C64 C65 C66 -11.4(12) . . . . ?
C75 C76 C77 F14 -178.7(7) . . . . ?
C75 C76 C77 C78 -0.9(13) . . . . ?
C76 C75 C80 F11 -177.7(7) . . . . ?
C76 C75 C80 C79 -0.2(13) . . . . ?
C76 C77 C78 F13 -178.0(8) . . . . ?
C76 C77 C78 C79 0.9(15) . . . . ?
C77 C78 C79 F12 179.8(9) . . . . ?
C77 C78 C79 C80 -0.6(16) . . . . ?
C78 C79 C80 F11 177.7(9) . . . . ?
C78 C79 C80 C75 0.2(15) . . . . ?
C80 C75 C76 F15 -179.1(7) . . . . ?
C80 C75 C76 C77 0.5(12) . . . . ?
C81 C69 C70 N6 -179.7(6) . . . . ?
C81 C69 C70 C71 0.4(12) . . . . ?
C81 C82 C83 F7 -179.7(8) . . . . ?
C81 C82 C83 C84 -1.3(15) . . . . ?
C82 C81 C86 F10 -177.8(8) . . . . ?
C82 C81 C86 C85 2.1(13) . . . . ?
C82 C83 C84 F8 -179.6(8) . . . . ?
C82 C83 C84 C85 1.4(16) . . . . ?
C83 C84 C85 F9 178.0(9) . . . . ?
C83 C84 C85 C86 0.3(16) . . . . ?
C84 C85 C86 F10 177.9(9) . . . . ?
C84 C85 C86 C81 -2.1(14) . . . . ?
C86 C81 C82 F6 179.0(7) . . . . ?
C86 C81 C82 C83 -0.4(13) . . . . ?
C87 C88 C89 F4 -178.2(6) . . . . ?
C87 C88 C89 C90 -0.7(12) . . . . ?
C88 C87 C92 F1 179.4(6) . . . . ?
C88 C87 C92 C91 -0.2(10) . . . . ?
C88 C89 C90 F3 -179.0(7) . . . . ?
C88 C89 C90 C91 0.1(11) . . . . ?
C89 C90 C91 F2 177.4(7) . . . . ?
C89 C90 C91 C92 0.4(11) . . . . ?
C90 C91 C92 F1 -180.0(6) . . . . ?
C90 C91 C92 C87 -0.3(11) . . . . ?
C92 C87 C88 F5 -178.2(6) . . . . ?
C92 C87 C88 C89 0.8(11) . . . . ?
C93 C35 C36 C37 -173.1(7) . . . . ?
C93 C35 C40 C39 173.0(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Heat-sensitive,Light-sensitive'
