# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_aw012620-final_a
_database_code_depnum_ccdc_archive 'CCDC 2086944'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H21 B F25 N6 V'
_chemical_formula_weight         1146.40

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.673(3)
_cell_length_b                   15.834(4)
_cell_length_c                   22.536(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.934(6)
_cell_angle_gamma                90
_cell_volume                     4155.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5353
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15404
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         24.190
_diffrn_reflns_theta_full        24.190
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6607
_reflns_number_gt                5339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+3.5618P] 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         6607
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V001 V 0.48252(3) 0.30054(2) 0.26403(2) 0.01386(10) Uani 1 1 d . . . . .
F002 F 0.52483(11) 0.43696(8) 0.42479(6) 0.0197(3) Uani 1 1 d . . . . .
F003 F 0.61857(11) 0.25956(9) 0.41301(6) 0.0206(3) Uani 1 1 d . . . . .
F004 F 0.25326(11) 0.26521(9) 0.49245(6) 0.0229(3) Uani 1 1 d . . . . .
F005 F 0.12613(11) 0.38491(8) 0.39586(6) 0.0237(3) Uani 1 1 d . . . . .
F006 F 0.36469(11) 0.11796(8) 0.31440(6) 0.0212(3) Uani 1 1 d . . . . .
F007 F 0.75913(11) 0.31936(9) 0.33714(6) 0.0245(3) Uani 1 1 d . . . . .
F008 F 0.48051(12) 0.59758(9) 0.45208(6) 0.0269(3) Uani 1 1 d . . . . .
F009 F 0.70407(11) 0.18060(9) 0.50948(6) 0.0254(3) Uani 1 1 d . . . . .
F00A F 0.77022(11) 0.13650(9) 0.31583(6) 0.0271(3) Uani 1 1 d . . . . .
F00B F 0.34239(13) 0.18662(9) 0.58940(6) 0.0286(4) Uani 1 1 d . . . . .
F00C F 0.31636(12) 0.47454(9) 0.26647(6) 0.0283(3) Uani 1 1 d . . . . .
F00D F 0.56769(13) 0.14616(9) 0.59992(6) 0.0300(4) Uani 1 1 d . . . . .
F00E F 0.78749(12) 0.03448(9) 0.41013(6) 0.0302(4) Uani 1 1 d . . . . .
F00F F 0.54092(13) 0.56099(9) 0.28403(6) 0.0300(4) Uani 1 1 d . . . . .
F00G F 0.38495(12) 0.02455(9) 0.41193(6) 0.0310(4) Uani 1 1 d . . . . .
F00H F 0.25916(13) 0.65182(9) 0.45421(7) 0.0323(4) Uani 1 1 d . . . . .
F00I F 0.08423(12) 0.54270(9) 0.42653(7) 0.0314(4) Uani 1 1 d . . . . .
F00J F 0.59731(13) -0.01885(9) 0.46177(6) 0.0317(4) Uani 1 1 d . . . . .
F00K F 0.13401(12) 0.21993(10) 0.20562(7) 0.0346(4) Uani 1 1 d . . . . .
F00L F 0.65148(14) 0.64685(9) 0.37297(7) 0.0377(4) Uani 1 1 d . . . . .
F00M F 0.11249(13) 0.53635(10) 0.29456(7) 0.0363(4) Uani 1 1 d . . . . .
F00N F 0.86175(13) 0.40346(11) 0.42912(7) 0.0385(4) Uani 1 1 d . . . . .
F00O F 0.80972(15) 0.56826(10) 0.44734(6) 0.0425(4) Uani 1 1 d . . . . .
F00P F -0.08186(13) 0.44478(11) 0.27423(7) 0.0451(5) Uani 1 1 d . . . . .
F00Q F -0.06951(13) 0.28528(12) 0.23022(7) 0.0457(5) Uani 1 1 d . . . . .
N00R N 0.53775(16) 0.29027(12) 0.16820(8) 0.0174(4) Uani 1 1 d . . . . .
N00S N 0.59010(16) 0.39036(12) 0.26121(8) 0.0172(4) Uani 1 1 d . . . . .
N00T N 0.25468(16) 0.25410(12) 0.36970(8) 0.0173(4) Uani 1 1 d . . . . .
H00A H 0.2152 0.2783 0.3379 0.026 Uiso 1 1 calc R U . . .
H00B H 0.2094 0.2523 0.4010 0.026 Uiso 1 1 calc R U . . .
H00C H 0.2755 0.2007 0.3601 0.026 Uiso 1 1 calc R U . . .
N00U N 0.55390(16) 0.19013(12) 0.26402(8) 0.0166(4) Uani 1 1 d . . . . .
N00V N 0.33872(16) 0.31468(13) 0.21740(8) 0.0207(5) Uani 1 1 d . . . . .
N00W N 0.43550(15) 0.30736(12) 0.33153(8) 0.0141(4) Uani 1 1 d . . . . .
C00X C 0.43031(19) 0.26306(14) 0.44648(10) 0.0150(5) Uani 1 1 d . . . . .
C00Y C 0.4098(2) 0.20538(15) 0.54517(10) 0.0193(5) Uani 1 1 d . . . . .
C00Z C 0.6425(2) 0.43608(15) 0.30903(10) 0.0173(5) Uani 1 1 d . . . . .
C010 C 0.36636(19) 0.24436(15) 0.49459(10) 0.0168(5) Uani 1 1 d . . . . .
C011 C 0.41409(19) 0.46249(15) 0.42238(10) 0.0160(5) Uani 1 1 d . . . . .
C012 C 0.5450(2) 0.24182(15) 0.45452(10) 0.0168(5) Uani 1 1 d . . . . .
C013 C 0.5668(2) 0.13509(15) 0.31206(10) 0.0169(5) Uani 1 1 d . . . . .
C014 C 0.32874(19) 0.40431(15) 0.40588(9) 0.0148(5) Uani 1 1 d . . . . .
C015 C 0.5926(2) 0.20241(15) 0.50501(10) 0.0186(5) Uani 1 1 d . . . . .
C016 C 0.4720(2) 0.10150(15) 0.33844(10) 0.0179(5) Uani 1 1 d . . . . .
C017 C 0.6727(2) 0.10843(15) 0.33761(11) 0.0197(5) Uani 1 1 d . . . . .
C018 C 0.2336(2) 0.34436(16) 0.23492(10) 0.0201(6) Uani 1 1 d . . . . .
C019 C 0.4807(2) 0.05104(15) 0.38785(11) 0.0210(6) Uani 1 1 d . . . . .
C01A C 0.7262(2) 0.39898(16) 0.34697(10) 0.0195(5) Uani 1 1 d . . . . .
C01B C 0.21878(19) 0.43544(15) 0.40884(10) 0.0171(5) Uani 1 1 d . . . . .
C01C C 0.3932(2) 0.54441(15) 0.43803(10) 0.0194(5) Uani 1 1 d . . . . .
C01D C 0.6203(2) 0.52042(16) 0.31926(11) 0.0217(6) Uani 1 1 d . . . . .
C01E C 0.2814(2) 0.57175(15) 0.43900(10) 0.0222(6) Uani 1 1 d . . . . .
C01F C 0.1934(2) 0.51673(16) 0.42529(10) 0.0215(6) Uani 1 1 d . . . . .
C01G C 0.2229(2) 0.42558(17) 0.25844(10) 0.0223(6) Uani 1 1 d . . . . .
C01H C 0.6831(2) 0.05649(16) 0.38649(11) 0.0221(6) Uani 1 1 d . . . . .
C01I C 0.5238(2) 0.18489(15) 0.55054(10) 0.0210(6) Uani 1 1 d . . . . .
C01J C 0.7813(2) 0.44216(17) 0.39347(11) 0.0247(6) Uani 1 1 d . . . . .
C01K C 0.5869(2) 0.02849(15) 0.41234(10) 0.0229(6) Uani 1 1 d . . . . .
C01L C 0.6190(2) 0.42306(16) 0.20290(10) 0.0255(6) Uani 1 1 d . . . . .
H01A H 0.6905 0.4568 0.2072 0.031 Uiso 1 1 calc R U . . .
H01B H 0.5564 0.4597 0.1858 0.031 Uiso 1 1 calc R U . . .
C01M C 0.6759(2) 0.56478(16) 0.36476(11) 0.0252(6) Uani 1 1 d . . . . .
C01N C 0.7560(2) 0.52516(17) 0.40243(11) 0.0272(6) Uani 1 1 d . . . . .
C01O C 0.1312(2) 0.29902(17) 0.22696(11) 0.0239(6) Uani 1 1 d . . . . .
C01P C 0.1186(2) 0.45855(17) 0.27180(11) 0.0254(6) Uani 1 1 d . . . . .
C01Q C 0.0199(2) 0.41157(19) 0.26185(11) 0.0302(7) Uani 1 1 d . . . . .
C01R C 0.5722(2) 0.20189(17) 0.15915(11) 0.0287(6) Uani 1 1 d . . . . .
H01C H 0.6258 0.1986 0.1270 0.034 Uiso 1 1 calc R U . . .
H01D H 0.5039 0.1671 0.1475 0.034 Uiso 1 1 calc R U . . .
C01S C 0.6293(2) 0.16978(17) 0.21601(10) 0.0249(6) Uani 1 1 d . . . . .
H01E H 0.6408 0.1080 0.2137 0.030 Uiso 1 1 calc R U . . .
H01F H 0.7051 0.1970 0.2238 0.030 Uiso 1 1 calc R U . . .
C01T C 0.0264(2) 0.33179(19) 0.23955(11) 0.0289(7) Uani 1 1 d . . . . .
C01U C 0.6348(2) 0.34904(17) 0.16326(11) 0.0273(6) Uani 1 1 d . . . . .
H01G H 0.6376 0.3682 0.1216 0.033 Uiso 1 1 calc R U . . .
H01H H 0.7080 0.3201 0.1752 0.033 Uiso 1 1 calc R U . . .
C01V C 0.3321(2) 0.2841(2) 0.15533(11) 0.0346(7) Uani 1 1 d . . . . .
H01I H 0.2635 0.3078 0.1330 0.042 Uiso 1 1 calc R U . . .
H01J H 0.3267 0.2217 0.1544 0.042 Uiso 1 1 calc R U . . .
C01W C 0.4385(2) 0.3125(2) 0.12833(11) 0.0327(7) Uani 1 1 d . . . . .
H01K H 0.4444 0.2847 0.0893 0.039 Uiso 1 1 calc R U . . .
H01L H 0.4361 0.3743 0.1220 0.039 Uiso 1 1 calc R U . . .
B01X B 0.3680(2) 0.30903(18) 0.38761(11) 0.0158(6) Uani 1 1 d . . . . .
C01Y C 0.1073(3) 0.0683(2) 0.37427(15) 0.0435(8) Uani 1 1 d . . . . .
H01Y H 0.1440 0.0307 0.3487 0.052 Uiso 1 1 calc R U . . .
C01Z C 0.0379(3) 0.1334(2) 0.35059(13) 0.0468(9) Uani 1 1 d . . . . .
H01Z H 0.0259 0.1401 0.3087 0.056 Uiso 1 1 calc R U . . .
C020 C 0.1219(3) 0.0591(2) 0.43464(15) 0.0445(8) Uani 1 1 d . . . . .
H020 H 0.1685 0.0149 0.4514 0.053 Uiso 1 1 calc R U . . .
C021 C -0.0133(3) 0.1882(2) 0.38849(17) 0.0488(9) Uani 1 1 d . . . . .
H021 H -0.0600 0.2331 0.3727 0.059 Uiso 1 1 calc R U . . .
C022 C 0.0030(3) 0.1782(2) 0.44751(16) 0.0545(10) Uani 1 1 d . . . . .
H022 H -0.0319 0.2162 0.4734 0.065 Uiso 1 1 calc R U . . .
C023 C 0.0692(3) 0.1138(2) 0.47052(15) 0.0544(10) Uani 1 1 d . . . . .
H023 H 0.0788 0.1069 0.5124 0.065 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
V001 N00W 1.6557(19) . ?
V001 N00S 1.901(2) . ?
V001 N00V 1.931(2) . ?
V001 N00U 1.937(2) . ?
V001 N00R 2.3014(19) . ?
F002 C011 1.352(3) . ?
F003 C012 1.342(3) . ?
F004 C010 1.358(3) . ?
F005 C01B 1.361(3) . ?
F006 C016 1.355(3) . ?
F007 C01A 1.341(3) . ?
F008 C01C 1.343(3) . ?
F009 C015 1.344(3) . ?
F00A C017 1.346(3) . ?
F00B C00Y 1.345(3) . ?
F00C C01G 1.341(3) . ?
F00D C01I 1.341(3) . ?
F00E C01H 1.342(3) . ?
F00F C01D 1.342(3) . ?
F00G C019 1.343(3) . ?
F00H C01E 1.343(3) . ?
F00I C01F 1.341(3) . ?
F00J C01K 1.341(3) . ?
F00K C01O 1.343(3) . ?
F00L C01M 1.346(3) . ?
F00M C01P 1.338(3) . ?
F00N C01J 1.341(3) . ?
F00O C01N 1.340(3) . ?
F00P C01Q 1.345(3) . ?
F00Q C01T 1.344(3) . ?
N00R C01W 1.459(3) . ?
N00R C01R 1.474(3) . ?
N00R C01U 1.476(3) . ?
N00S C00Z 1.403(3) . ?
N00S C01L 1.473(3) . ?
N00T B01X 1.611(3) . ?
N00T H00A 0.9100 . ?
N00T H00B 0.9100 . ?
N00T H00C 0.9100 . ?
N00U C013 1.390(3) . ?
N00U C01S 1.476(3) . ?
N00V C018 1.396(3) . ?
N00V C01V 1.477(3) . ?
N00W B01X 1.535(3) . ?
C00X C012 1.380(3) . ?
C00X C010 1.390(3) . ?
C00X B01X 1.639(3) . ?
C00Y C010 1.363(3) . ?
C00Y C01I 1.367(4) . ?
C00Z C01D 1.383(3) . ?
C00Z C01A 1.384(3) . ?
C011 C01C 1.370(3) . ?
C011 C014 1.389(3) . ?
C012 C015 1.381(3) . ?
C013 C017 1.393(3) . ?
C013 C016 1.397(3) . ?
C014 C01B 1.381(3) . ?
C014 B01X 1.638(4) . ?
C015 C01I 1.374(3) . ?
C016 C019 1.369(3) . ?
C017 C01H 1.373(3) . ?
C018 C01O 1.395(4) . ?
C018 C01G 1.400(4) . ?
C019 C01K 1.369(4) . ?
C01A C01J 1.373(3) . ?
C01B C01F 1.377(3) . ?
C01C C01E 1.377(3) . ?
C01D C01M 1.369(3) . ?
C01E C01F 1.365(4) . ?
C01G C01P 1.377(3) . ?
C01H C01K 1.373(4) . ?
C01J C01N 1.365(4) . ?
C01L C01U 1.493(4) . ?
C01L H01A 0.9900 . ?
C01L H01B 0.9900 . ?
C01M C01N 1.371(4) . ?
C01O C01T 1.377(4) . ?
C01P C01Q 1.377(4) . ?
C01Q C01T 1.364(4) . ?
C01R C01S 1.492(3) . ?
C01R H01C 0.9900 . ?
C01R H01D 0.9900 . ?
C01S H01E 0.9900 . ?
C01S H01F 0.9900 . ?
C01U H01G 0.9900 . ?
C01U H01H 0.9900 . ?
C01V C01W 1.489(4) . ?
C01V H01I 0.9900 . ?
C01V H01J 0.9900 . ?
C01W H01K 0.9900 . ?
C01W H01L 0.9900 . ?
C01Y C020 1.367(4) . ?
C01Y C01Z 1.395(5) . ?
C01Y H01Y 0.9500 . ?
C01Z C021 1.382(5) . ?
C01Z H01Z 0.9500 . ?
C020 C023 1.360(5) . ?
C020 H020 0.9500 . ?
C021 C022 1.340(5) . ?
C021 H021 0.9500 . ?
C022 C023 1.360(5) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00W V001 N00S 104.08(9) . . ?
N00W V001 N00V 99.32(9) . . ?
N00S V001 N00V 116.52(9) . . ?
N00W V001 N00U 103.22(9) . . ?
N00S V001 N00U 112.96(8) . . ?
N00V V001 N00U 117.54(8) . . ?
N00W V001 N00R 176.91(8) . . ?
N00S V001 N00R 78.07(7) . . ?
N00V V001 N00R 77.68(8) . . ?
N00U V001 N00R 77.75(7) . . ?
C01W N00R C01R 110.8(2) . . ?
C01W N00R C01U 112.5(2) . . ?
C01R N00R C01U 111.7(2) . . ?
C01W N00R V001 107.41(14) . . ?
C01R N00R V001 107.07(14) . . ?
C01U N00R V001 106.99(14) . . ?
C00Z N00S C01L 112.91(19) . . ?
C00Z N00S V001 127.91(15) . . ?
C01L N00S V001 119.01(15) . . ?
B01X N00T H00A 109.5 . . ?
B01X N00T H00B 109.5 . . ?
H00A N00T H00B 109.5 . . ?
B01X N00T H00C 109.5 . . ?
H00A N00T H00C 109.5 . . ?
H00B N00T H00C 109.5 . . ?
C013 N00U C01S 113.31(19) . . ?
C013 N00U V001 126.13(15) . . ?
C01S N00U V001 118.37(15) . . ?
C018 N00V C01V 112.85(19) . . ?
C018 N00V V001 129.28(15) . . ?
C01V N00V V001 117.66(15) . . ?
B01X N00W V001 168.24(16) . . ?
C012 C00X C010 114.4(2) . . ?
C012 C00X B01X 125.9(2) . . ?
C010 C00X B01X 119.6(2) . . ?
F00B C00Y C010 121.1(2) . . ?
F00B C00Y C01I 119.8(2) . . ?
C010 C00Y C01I 119.1(2) . . ?
C01D C00Z C01A 116.1(2) . . ?
C01D C00Z N00S 123.3(2) . . ?
C01A C00Z N00S 120.5(2) . . ?
F004 C010 C00Y 116.4(2) . . ?
F004 C010 C00X 119.5(2) . . ?
C00Y C010 C00X 124.0(2) . . ?
F002 C011 C01C 117.3(2) . . ?
F002 C011 C014 118.6(2) . . ?
C01C C011 C014 124.1(2) . . ?
F003 C012 C00X 121.3(2) . . ?
F003 C012 C015 115.4(2) . . ?
C00X C012 C015 123.4(2) . . ?
N00U C013 C017 123.9(2) . . ?
N00U C013 C016 121.6(2) . . ?
C017 C013 C016 114.5(2) . . ?
C01B C014 C011 113.7(2) . . ?
C01B C014 B01X 128.2(2) . . ?
C011 C014 B01X 118.1(2) . . ?
F009 C015 C01I 120.3(2) . . ?
F009 C015 C012 120.7(2) . . ?
C01I C015 C012 119.0(2) . . ?
F006 C016 C019 116.9(2) . . ?
F006 C016 C013 119.6(2) . . ?
C019 C016 C013 123.5(2) . . ?
F00A C017 C01H 117.4(2) . . ?
F00A C017 C013 119.9(2) . . ?
C01H C017 C013 122.7(2) . . ?
C01O C018 N00V 123.5(2) . . ?
C01O C018 C01G 115.0(2) . . ?
N00V C018 C01G 121.3(2) . . ?
F00G C019 C016 119.6(2) . . ?
F00G C019 C01K 120.8(2) . . ?
C016 C019 C01K 119.7(2) . . ?
F007 C01A C01J 118.0(2) . . ?
F007 C01A C00Z 119.7(2) . . ?
C01J C01A C00Z 122.3(2) . . ?
F005 C01B C01F 115.2(2) . . ?
F005 C01B C014 120.5(2) . . ?
C01F C01B C014 124.3(2) . . ?
F008 C01C C011 120.6(2) . . ?
F008 C01C C01E 120.3(2) . . ?
C011 C01C C01E 119.1(2) . . ?
F00F C01D C01M 118.0(2) . . ?
F00F C01D C00Z 119.6(2) . . ?
C01M C01D C00Z 122.4(2) . . ?
F00H C01E C01F 120.3(2) . . ?
F00H C01E C01C 120.0(2) . . ?
C01F C01E C01C 119.7(2) . . ?
F00I C01F C01E 120.0(2) . . ?
F00I C01F C01B 120.9(2) . . ?
C01E C01F C01B 119.0(2) . . ?
F00C C01G C01P 118.4(2) . . ?
F00C C01G C018 119.3(2) . . ?
C01P C01G C018 122.3(2) . . ?
F00E C01H C017 120.1(2) . . ?
F00E C01H C01K 119.6(2) . . ?
C017 C01H C01K 120.3(2) . . ?
F00D C01I C00Y 119.7(2) . . ?
F00D C01I C015 120.2(2) . . ?
C00Y C01I C015 120.1(2) . . ?
F00N C01J C01N 120.1(2) . . ?
F00N C01J C01A 120.1(2) . . ?
C01N C01J C01A 119.8(2) . . ?
F00J C01K C019 120.6(2) . . ?
F00J C01K C01H 120.2(2) . . ?
C019 C01K C01H 119.2(2) . . ?
N00S C01L C01U 107.7(2) . . ?
N00S C01L H01A 110.2 . . ?
C01U C01L H01A 110.2 . . ?
N00S C01L H01B 110.2 . . ?
C01U C01L H01B 110.2 . . ?
H01A C01L H01B 108.5 . . ?
F00L C01M C01D 120.3(2) . . ?
F00L C01M C01N 119.9(2) . . ?
C01D C01M C01N 119.8(2) . . ?
F00O C01N C01J 120.5(2) . . ?
F00O C01N C01M 119.9(3) . . ?
C01J C01N C01M 119.6(2) . . ?
F00K C01O C01T 118.0(2) . . ?
F00K C01O C018 119.0(2) . . ?
C01T C01O C018 123.0(3) . . ?
F00M C01P C01G 120.3(2) . . ?
F00M C01P C01Q 119.6(2) . . ?
C01G C01P C01Q 120.1(3) . . ?
F00P C01Q C01T 120.7(3) . . ?
F00P C01Q C01P 119.7(3) . . ?
C01T C01Q C01P 119.6(2) . . ?
N00R C01R C01S 108.3(2) . . ?
N00R C01R H01C 110.0 . . ?
C01S C01R H01C 110.0 . . ?
N00R C01R H01D 110.0 . . ?
C01S C01R H01D 110.0 . . ?
H01C C01R H01D 108.4 . . ?
N00U C01S C01R 107.6(2) . . ?
N00U C01S H01E 110.2 . . ?
C01R C01S H01E 110.2 . . ?
N00U C01S H01F 110.2 . . ?
C01R C01S H01F 110.2 . . ?
H01E C01S H01F 108.5 . . ?
F00Q C01T C01Q 119.9(2) . . ?
F00Q C01T C01O 120.2(3) . . ?
C01Q C01T C01O 119.9(3) . . ?
N00R C01U C01L 108.8(2) . . ?
N00R C01U H01G 109.9 . . ?
C01L C01U H01G 109.9 . . ?
N00R C01U H01H 109.9 . . ?
C01L C01U H01H 109.9 . . ?
H01G C01U H01H 108.3 . . ?
N00V C01V C01W 107.3(2) . . ?
N00V C01V H01I 110.3 . . ?
C01W C01V H01I 110.3 . . ?
N00V C01V H01J 110.3 . . ?
C01W C01V H01J 110.3 . . ?
H01I C01V H01J 108.5 . . ?
N00R C01W C01V 109.0(2) . . ?
N00R C01W H01K 109.9 . . ?
C01V C01W H01K 109.9 . . ?
N00R C01W H01L 109.9 . . ?
C01V C01W H01L 109.9 . . ?
H01K C01W H01L 108.3 . . ?
N00W B01X N00T 104.08(18) . . ?
N00W B01X C014 113.0(2) . . ?
N00T B01X C014 108.72(18) . . ?
N00W B01X C00X 115.8(2) . . ?
N00T B01X C00X 105.91(19) . . ?
C014 B01X C00X 108.78(18) . . ?
C020 C01Y C01Z 119.2(3) . . ?
C020 C01Y H01Y 120.4 . . ?
C01Z C01Y H01Y 120.4 . . ?
C021 C01Z C01Y 119.5(3) . . ?
C021 C01Z H01Z 120.3 . . ?
C01Y C01Z H01Z 120.3 . . ?
C023 C020 C01Y 119.6(3) . . ?
C023 C020 H020 120.2 . . ?
C01Y C020 H020 120.2 . . ?
C022 C021 C01Z 120.1(3) . . ?
C022 C021 H021 120.0 . . ?
C01Z C021 H021 120.0 . . ?
C021 C022 C023 120.4(3) . . ?
C021 C022 H022 119.8 . . ?
C023 C022 H022 119.8 . . ?
C022 C023 C020 121.2(3) . . ?
C022 C023 H023 119.4 . . ?
C020 C023 H023 119.4 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_R-3-final_a
_database_code_depnum_ccdc_archive 'CCDC 2086945'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H13 F15 N5 V'
_chemical_formula_weight         707.33

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.184(4)
_cell_length_b                   13.184(4)
_cell_length_c                   25.133(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3783(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    141
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      14.18

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2562
_diffrn_reflns_av_unetI/netI     0.2479
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1533
_reflns_number_gt                619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.6667P] 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         1533
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
V1 V 0.6667 0.3333 0.52040(10) 0.0238(7) Uani 1 3 d S T P . .
F1 F 0.5174(3) 0.4490(3) 0.57353(17) 0.0326(12) Uani 1 1 d . . . . .
F5 F 0.3099(4) 0.0519(3) 0.52299(18) 0.0443(14) Uani 1 1 d . . . . .
F2 F 0.3672(4) 0.4033(4) 0.65316(17) 0.0485(14) Uani 1 1 d . . . . .
F4 F 0.1539(3) 0.0101(4) 0.6003(2) 0.0566(15) Uani 1 1 d . . . . .
F3 F 0.1815(4) 0.1836(4) 0.66758(18) 0.0530(15) Uani 1 1 d . . . . .
N2 N 0.6667 0.3333 0.4318(4) 0.018(3) Uani 1 3 d S T P . .
N3 N 0.5044(4) 0.2775(4) 0.5065(2) 0.0162(15) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.5860(4) 0.024(3) Uani 1 3 d S T P . .
H1 H 0.6667 0.3333 0.6238 0.029 Uiso 1 3 calc R U P . .
C8 C 0.4221(6) 0.2535(6) 0.5458(3) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.5500(5) 0.3116(6) 0.4145(3) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.5315 0.2759 0.3786 0.029 Uiso 1 1 calc R U . . .
H1B H 0.5494 0.3863 0.4130 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4305(6) 0.3384(6) 0.5804(3) 0.020(2) Uani 1 1 d . . . . .
C4 C 0.3538(7) 0.3157(7) 0.6213(3) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4616(6) 0.2310(6) 0.4536(3) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.3852 0.2262 0.4471 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4509 0.1514 0.4502 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3237(6) 0.1423(7) 0.5538(3) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.2427(6) 0.1205(7) 0.5936(3) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.2589(7) 0.2079(7) 0.6281(3) 0.031(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 N1 1.648(10) . ?
V1 N3 1.915(5) . ?
V1 N3 1.915(5) 2_655 ?
V1 N3 1.915(5) 3_665 ?
V1 N2 2.228(10) . ?
F1 C3 1.342(7) . ?
F5 C7 1.354(8) . ?
F2 C4 1.342(7) . ?
F4 C6 1.346(7) . ?
F3 C5 1.343(8) . ?
N2 C1 1.482(6) 2_655 ?
N2 C1 1.482(6) 3_665 ?
N2 C1 1.482(6) . ?
N3 C8 1.382(8) . ?
N3 C2 1.454(8) . ?
N1 H1 0.9500 . ?
C8 C3 1.378(9) . ?
C8 C7 1.404(9) . ?
C1 C2 1.489(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.367(9) . ?
C4 C5 1.355(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C6 1.385(9) . ?
C6 C5 1.370(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
N1 V1 N3 100.5(2) . . ?
N1 V1 N3 100.5(2) . 2_655 ?
N3 V1 N3 116.73(12) . 2_655 ?
N1 V1 N3 100.5(2) . 3_665 ?
N3 V1 N3 116.73(12) . 3_665 ?
N3 V1 N3 116.73(12) 2_655 3_665 ?
N1 V1 N2 180.0 . . ?
N3 V1 N2 79.5(2) . . ?
N3 V1 N2 79.5(2) 2_655 . ?
N3 V1 N2 79.5(2) 3_665 . ?
C1 N2 C1 111.8(5) 2_655 3_665 ?
C1 N2 C1 111.8(5) 2_655 . ?
C1 N2 C1 111.8(5) 3_665 . ?
C1 N2 V1 107.0(5) 2_655 . ?
C1 N2 V1 107.0(5) 3_665 . ?
C1 N2 V1 107.0(5) . . ?
C8 N3 C2 117.5(5) . . ?
C8 N3 V1 123.8(5) . . ?
C2 N3 V1 116.9(4) . . ?
V1 N1 H1 180.0 . . ?
C3 C8 N3 122.0(7) . . ?
C3 C8 C7 114.5(7) . . ?
N3 C8 C7 123.4(7) . . ?
N2 C1 C2 108.1(6) . . ?
N2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
F1 C3 C4 118.1(7) . . ?
F1 C3 C8 118.7(7) . . ?
C4 C3 C8 123.2(7) . . ?
F2 C4 C5 118.9(8) . . ?
F2 C4 C3 119.7(7) . . ?
C5 C4 C3 121.2(8) . . ?
N3 C2 C1 107.6(5) . . ?
N3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
F5 C7 C6 118.7(7) . . ?
F5 C7 C8 119.0(7) . . ?
C6 C7 C8 122.3(8) . . ?
F4 C6 C5 121.0(8) . . ?
F4 C6 C7 118.6(8) . . ?
C5 C6 C7 120.2(8) . . ?
F3 C5 C4 122.4(8) . . ?
F3 C5 C6 119.1(8) . . ?
C4 C5 C6 118.5(8) . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_aw011121_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2086948'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_aw011121_0m_a       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check
RESPONSE: The crystal had extremely weak diffractions, lead a low % of observed diffractions and large error margin of intensities
;
# Added during the CSD deposition process: Friday 28 May 2021 02:56 PM
# end Validation Reply Form

_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H14 B F25 K N6 V'
_chemical_formula_sum            'C36 H14 B F25 K N6 V'
_chemical_formula_weight         1106.38
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.734(14)
_cell_length_b                   36.734(14)
_cell_length_c                   27.197(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31782(27)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1897
_diffrn_reflns_av_unetI/netI     0.3603
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19451
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.167
_diffrn_reflns_theta_max         24.167
_diffrn_reflns_theta_min         0.985
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3077
_reflns_number_total             11157
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      0.852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C22)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6C,H6D), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_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
V1 V 0.73341(6) 0.65561(6) 0.37523(6) 0.0530(6) Uani 1 1 d . . . . .
K1 K 0.83410(8) 0.58772(8) 0.24177(8) 0.0526(7) Uani 1 1 d . . . . .
F1 F 0.62467(17) 0.58466(17) 0.39253(18) 0.0514(16) Uani 1 1 d . . . . .
F16 F 0.75048(18) 0.53482(19) 0.23938(18) 0.0537(17) Uani 1 1 d . . . . .
F20 F 0.66019(17) 0.54550(18) 0.35608(19) 0.0541(16) Uani 1 1 d . . . . .
F25 F 0.65639(18) 0.57320(19) 0.2571(2) 0.0576(17) Uani 1 1 d . . . . .
F21 F 0.79789(19) 0.64383(19) 0.20703(18) 0.0589(17) Uani 1 1 d . . . . .
F2 F 0.55920(19) 0.53536(19) 0.33651(19) 0.0583(17) Uani 1 1 d . . . . .
F10 F 0.7522(2) 0.7060(2) 0.27274(19) 0.0630(18) Uani 1 1 d . . . . .
F24 F 0.6340(2) 0.5852(2) 0.1679(2) 0.0718(19) Uani 1 1 d . . . . .
F15 F 0.8034(2) 0.6248(2) 0.4115(2) 0.0676(19) Uani 1 1 d . . . . .
F22 F 0.77544(19) 0.6558(2) 0.11941(19) 0.0646(18) Uani 1 1 d . . . . .
F17 F 0.71029(19) 0.45238(19) 0.2530(2) 0.0658(18) Uani 1 1 d . . . . .
F23 F 0.6933(2) 0.6249(2) 0.0976(2) 0.0716(19) Uani 1 1 d . . . . .
F3 F 0.5485(2) 0.5626(2) 0.2477(2) 0.071(2) Uani 1 1 d . . . . .
F4 F 0.6036(2) 0.6414(2) 0.2183(2) 0.074(2) Uani 1 1 d . . . . .
F5 F 0.6713(2) 0.6916(2) 0.2728(2) 0.0708(19) Uani 1 1 d . . . . .
F19 F 0.6202(2) 0.46417(19) 0.3676(2) 0.0723(19) Uani 1 1 d . . . . .
F7 F 0.9165(2) 0.7526(2) 0.2720(2) 0.079(2) Uani 1 1 d . . . . .
F6 F 0.8738(2) 0.7256(2) 0.3552(2) 0.074(2) Uani 1 1 d . . . . .
F9 F 0.7954(2) 0.7306(2) 0.1888(2) 0.0692(19) Uani 1 1 d . . . . .
F11 F 0.6628(2) 0.5442(2) 0.4619(2) 0.073(2) Uani 1 1 d . . . . .
F8 F 0.8778(2) 0.7559(2) 0.1872(2) 0.082(2) Uani 1 1 d . . . . .
F18 F 0.6447(2) 0.4147(2) 0.3177(2) 0.077(2) Uani 1 1 d . . . . .
F14 F 0.8101(3) 0.5559(3) 0.4096(3) 0.100(3) Uani 1 1 d . . . . .
N6 N 0.7838(2) 0.6084(2) 0.2974(3) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.7908 0.5894 0.3044 0.056 Uiso 1 1 calc R U . . .
H6B H 0.8034 0.6349 0.2936 0.056 Uiso 1 1 calc R U . . .
N5 N 0.7290(3) 0.6222(3) 0.3318(3) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.6869(3) 0.6629(3) 0.3644(3) 0.054(3) Uani 1 1 d . . . . .
F12 F 0.6708(3) 0.4761(3) 0.4624(3) 0.113(3) Uani 1 1 d . . . . .
N3 N 0.7877(3) 0.7049(3) 0.3620(3) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.7301(3) 0.6221(3) 0.4327(2) 0.053(3) Uani 1 1 d . . . . .
N1 N 0.7411(3) 0.7012(3) 0.4387(3) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.6750(4) 0.6000(4) 0.1773(4) 0.053(3) Uani 1 1 d . . . . .
F13 F 0.7442(3) 0.4808(3) 0.4360(3) 0.129(3) Uani 1 1 d . . . . .
C36 C 0.6876(4) 0.5942(3) 0.2260(3) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.7695(4) 0.5879(4) 0.4227(4) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.7003(4) 0.5495(4) 0.4488(4) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.6768(4) 0.5265(4) 0.3310(4) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.6440(3) 0.6530(3) 0.2890(4) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.6509(4) 0.6382(4) 0.3351(4) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.6210(4) 0.5984(4) 0.3474(4) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.7318(4) 0.5864(4) 0.4352(4) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.7561(3) 0.6283(3) 0.2011(4) 0.047(3) Uani 1 1 d . . . . .
C31 C 0.7282(3) 0.6079(3) 0.2381(3) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.7106(4) 0.5463(4) 0.3004(4) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.7203(4) 0.5204(4) 0.2733(4) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.7925(4) 0.7161(4) 0.2734(4) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.7046(4) 0.6204(4) 0.1428(4) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.5866(4) 0.5740(3) 0.3206(4) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.6550(3) 0.4841(4) 0.3361(4) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.7449(4) 0.6343(4) 0.1542(4) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.8113(4) 0.7148(4) 0.3187(4) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.8136(4) 0.7293(4) 0.2313(4) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.5814(4) 0.5885(4) 0.2762(4) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.8758(4) 0.7407(4) 0.2729(4) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.6993(4) 0.4774(5) 0.2788(4) 0.060(4) Uani 1 1 d . . . . .
C14 C 0.8541(4) 0.7272(4) 0.3162(4) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.8546(5) 0.7417(4) 0.2308(4) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.6898(4) 0.7027(4) 0.3837(4) 0.068(4) Uani 1 1 d . . . . .
H2A H 0.6622 0.7012 0.3814 0.082 Uiso 1 1 calc R U . . .
H2B H 0.7106 0.7274 0.3646 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7392(5) 0.5160(4) 0.4375(4) 0.070(3) Uani 1 1 d . . . . .
C11 C 0.6101(4) 0.6283(4) 0.2621(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.8089(4) 0.7320(4) 0.4042(4) 0.073(4) Uani 1 1 d . . . . .
H6C H 0.8337 0.7584 0.3931 0.088 Uiso 1 1 calc R U . . .
H6D H 0.8185 0.7176 0.4272 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7732(4) 0.5535(5) 0.4216(4) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.7787(4) 0.7411(4) 0.4289(4) 0.072(4) Uani 1 1 d . . . . .
H5A H 0.7908 0.7564 0.4600 0.087 Uiso 1 1 calc R U . . .
H5B H 0.7720 0.7587 0.4075 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6664(4) 0.4581(4) 0.3116(5) 0.067(4) Uani 1 1 d . . . . .
C3 C 0.7418(4) 0.6795(4) 0.4849(4) 0.071(4) Uani 1 1 d . . . . .
H3A H 0.7712 0.6876 0.4929 0.086 Uiso 1 1 calc R U . . .
H3B H 0.7305 0.6885 0.5124 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7164(4) 0.6331(4) 0.4793(4) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.6861 0.6241 0.4777 0.075 Uiso 1 1 calc R U . . .
H4B H 0.7210 0.6190 0.5076 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7021(4) 0.5136(5) 0.4502(4) 0.078(4) Uani 1 1 d . . . . .
C1 C 0.7036(5) 0.7062(4) 0.4373(4) 0.080(4) Uani 1 1 d . . . . .
H1A H 0.7104 0.7339 0.4508 0.096 Uiso 1 1 calc R U . . .
H1B H 0.6807 0.6840 0.4572 0.096 Uiso 1 1 calc R U . . .
B1 B 0.7383(4) 0.5958(4) 0.2916(4) 0.046(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 N5 1.652(8) . ?
V1 N2 1.880(9) . ?
V1 N3 1.942(9) . ?
V1 N4 1.956(8) . ?
V1 N1 2.323(9) . ?
K1 F1 2.813(6) 17 ?
K1 F16 2.692(6) . ?
K1 F20 3.176(6) 17 ?
K1 F21 3.107(6) . ?
K1 F2 2.986(6) 17 ?
K1 F22 2.990(7) 13_665 ?
K1 F19 2.907(7) 17 ?
K1 F9 2.901(6) 13_665 ?
K1 F11 2.828(7) 17 ?
K1 F8 3.006(7) 13_665 ?
K1 N6 2.771(8) . ?
F1 K1 2.813(6) 18_545 ?
F1 C8 1.358(11) . ?
F16 C26 1.333(12) . ?
F20 K1 3.176(6) 18_545 ?
F20 C30 1.321(11) . ?
F25 C36 1.318(11) . ?
F21 C32 1.353(10) . ?
F2 K1 2.987(6) 18_545 ?
F2 C9 1.337(11) . ?
F10 C18 1.331(12) . ?
F24 C35 1.343(11) . ?
F15 C24 1.339(13) . ?
F22 K1 2.990(7) 13_665 ?
F22 C33 1.376(11) . ?
F17 C27 1.369(11) . ?
F23 C34 1.334(10) . ?
F3 C10 1.349(12) . ?
F4 C11 1.349(11) . ?
F5 C12 1.338(11) . ?
F19 K1 2.907(7) 18_545 ?
F19 C29 1.403(11) . ?
F7 C15 1.331(13) . ?
F6 C14 1.302(12) . ?
F9 K1 2.901(6) 13_665 ?
F9 C17 1.350(12) . ?
F11 K1 2.828(7) 18_545 ?
F11 C20 1.342(13) . ?
F8 K1 3.006(7) 13_665 ?
F8 C16 1.400(13) . ?
F18 C28 1.389(12) . ?
F14 C23 1.353(13) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 B1 1.503(14) . ?
N5 B1 1.607(14) . ?
N2 C7 1.417(13) . ?
N2 C2 1.508(13) . ?
F12 C21 1.322(13) . ?
N3 C13 1.399(13) . ?
N3 C6 1.463(12) . ?
N4 C19 1.343(13) . ?
N4 C4 1.495(12) . ?
N1 C5 1.450(14) . ?
N1 C3 1.496(13) . ?
N1 C1 1.478(14) . ?
C35 C36 1.455(13) . ?
C35 C34 1.345(14) . ?
F13 C22 1.397(13) . ?
C36 C31 1.356(13) . ?
C24 C19 1.402(16) . ?
C24 C23 1.339(16) . ?
C20 C19 1.320(15) . ?
C20 C21 1.353(17) . ?
C30 C25 1.364(14) . ?
C30 C29 1.357(14) . ?
C12 C7 1.435(14) . ?
C12 C11 1.334(14) . ?
C7 C8 1.360(14) . ?
C8 C9 1.341(14) . ?
C32 C31 1.364(13) . ?
C32 C33 1.390(13) . ?
C31 B1 1.617(14) . ?
C25 C26 1.384(14) . ?
C25 B1 1.596(16) . ?
C26 C27 1.374(15) . ?
C18 C13 1.426(14) . ?
C18 C17 1.330(14) . ?
C34 C33 1.340(14) . ?
C9 C10 1.371(14) . ?
C29 C28 1.390(15) . ?
C13 C14 1.400(15) . ?
C17 C16 1.336(16) . ?
C10 C11 1.362(15) . ?
C15 C14 1.369(14) . ?
C15 C16 1.395(15) . ?
C27 C28 1.381(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(14) . ?
C22 C23 1.386(17) . ?
C22 C21 1.364(17) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.470(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.485(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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 V1 N2 103.6(4) . . ?
N5 V1 N3 103.5(4) . . ?
N5 V1 N4 98.6(4) . . ?
N5 V1 N1 177.2(4) . . ?
N2 V1 N3 114.9(4) . . ?
N2 V1 N4 116.2(4) . . ?
N2 V1 N1 78.8(4) . . ?
N3 V1 N4 116.5(4) . . ?
N3 V1 N1 76.6(4) . . ?
N4 V1 N1 78.9(4) . . ?
F1 K1 F20 50.49(16) 17 17 ?
F1 K1 F21 118.80(18) 17 . ?
F1 K1 F2 54.31(17) 17 17 ?
F1 K1 F22 62.11(16) 17 13_665 ?
F1 K1 F19 100.53(18) 17 17 ?
F1 K1 F9 84.04(18) 17 13_665 ?
F1 K1 F11 67.44(18) 17 17 ?
F1 K1 F8 136.92(18) 17 13_665 ?
F16 K1 F1 159.94(18) . 17 ?
F16 K1 F20 110.81(18) . 17 ?
F16 K1 F21 76.06(18) . . ?
F16 K1 F2 117.01(18) . 17 ?
F16 K1 F22 135.11(19) . 13_665 ?
F16 K1 F19 60.32(18) . 17 ?
F16 K1 F9 111.99(19) . 13_665 ?
F16 K1 F11 110.7(2) . 17 ?
F16 K1 F8 61.93(17) . 13_665 ?
F16 K1 N6 62.3(2) . . ?
F21 K1 F20 159.27(16) . 17 ?
F2 K1 F20 70.91(16) 17 17 ?
F2 K1 F21 88.48(17) 17 . ?
F2 K1 F22 68.28(16) 17 13_665 ?
F2 K1 F8 143.4(2) 17 13_665 ?
F22 K1 F20 112.50(17) 13_665 17 ?
F22 K1 F21 59.20(16) 13_665 . ?
F22 K1 F8 87.60(18) 13_665 13_665 ?
F19 K1 F20 50.50(17) 17 17 ?
F19 K1 F21 131.80(18) 17 . ?
F19 K1 F2 93.51(18) 17 17 ?
F19 K1 F22 159.78(18) 17 13_665 ?
F19 K1 F8 112.6(2) 17 13_665 ?
F9 K1 F20 108.91(18) 13_665 17 ?
F9 K1 F21 85.04(17) 13_665 . ?
F9 K1 F2 127.19(19) 13_665 17 ?
F9 K1 F22 63.57(17) 13_665 13_665 ?
F9 K1 F19 128.25(19) 13_665 17 ?
F9 K1 F8 54.05(18) 13_665 13_665 ?
F11 K1 F20 56.99(16) 17 17 ?
F11 K1 F21 140.54(17) 17 . ?
F11 K1 F2 118.48(19) 17 17 ?
F11 K1 F22 102.28(19) 17 13_665 ?
F11 K1 F19 78.14(19) 17 17 ?
F11 K1 F9 55.97(18) 17 13_665 ?
F11 K1 F8 92.61(18) 17 13_665 ?
F8 K1 F20 145.63(19) 13_665 17 ?
F8 K1 F21 55.08(17) 13_665 . ?
N6 K1 F1 113.6(2) . 17 ?
N6 K1 F20 110.2(2) . 17 ?
N6 K1 F21 54.45(19) . . ?
N6 K1 F2 59.4(2) . 17 ?
N6 K1 F22 91.8(2) . 13_665 ?
N6 K1 F19 85.9(2) . 17 ?
N6 K1 F9 139.5(2) . 13_665 ?
N6 K1 F11 163.8(2) . 17 ?
N6 K1 F8 96.0(2) . 13_665 ?
C8 F1 K1 125.3(6) . 18_545 ?
C26 F16 K1 133.9(5) . . ?
C30 F20 K1 125.9(6) . 18_545 ?
C32 F21 K1 121.9(6) . . ?
C9 F2 K1 119.7(6) . 18_545 ?
C33 F22 K1 136.8(6) . 13_665 ?
C29 F19 K1 129.0(7) . 18_545 ?
C17 F9 K1 126.3(6) . 13_665 ?
C20 F11 K1 136.8(6) . 18_545 ?
C16 F8 K1 119.5(7) . 13_665 ?
K1 N6 H6A 53.1 . . ?
K1 N6 H6B 87.2 . . ?
H6A N6 H6B 120.0 . . ?
B1 N6 K1 130.5(6) . . ?
B1 N6 H6A 120.0 . . ?
B1 N6 H6B 120.0 . . ?
B1 N5 V1 164.4(7) . . ?
C7 N2 V1 128.4(7) . . ?
C7 N2 C2 114.0(9) . . ?
C2 N2 V1 117.0(8) . . ?
C13 N3 V1 127.8(7) . . ?
C13 N3 C6 115.8(9) . . ?
C6 N3 V1 115.9(7) . . ?
C19 N4 V1 129.6(7) . . ?
C19 N4 C4 114.1(9) . . ?
C4 N4 V1 115.4(7) . . ?
C5 N1 V1 107.5(6) . . ?
C5 N1 C3 115.5(10) . . ?
C5 N1 C1 110.3(11) . . ?
C3 N1 V1 105.5(7) . . ?
C1 N1 V1 106.5(7) . . ?
C1 N1 C3 110.9(9) . . ?
F24 C35 C36 119.2(10) . . ?
F24 C35 C34 121.5(10) . . ?
C34 C35 C36 119.2(10) . . ?
F25 C36 C35 114.9(10) . . ?
F25 C36 C31 122.4(9) . . ?
C31 C36 C35 122.6(10) . . ?
F15 C24 C19 119.7(12) . . ?
F15 C24 C23 118.0(13) . . ?
C23 C24 C19 122.2(13) . . ?
F11 C20 C21 113.5(12) . . ?
C19 C20 F11 122.1(12) . . ?
C19 C20 C21 124.4(14) . . ?
F20 C30 C25 124.8(10) . . ?
F20 C30 C29 113.0(10) . . ?
C29 C30 C25 122.0(11) . . ?
F5 C12 C7 120.5(11) . . ?
C11 C12 F5 119.3(10) . . ?
C11 C12 C7 120.3(10) . . ?
N2 C7 C12 122.2(11) . . ?
C8 C7 N2 122.8(10) . . ?
C8 C7 C12 115.0(11) . . ?
F1 C8 C7 116.6(11) . . ?
C9 C8 F1 118.5(10) . . ?
C9 C8 C7 124.6(10) . . ?
N4 C19 C24 118.4(12) . . ?
C20 C19 N4 124.9(13) . . ?
C20 C19 C24 116.7(12) . . ?
F21 C32 C31 121.7(9) . . ?
F21 C32 C33 114.0(10) . . ?
C31 C32 C33 124.3(10) . . ?
C36 C31 C32 114.2(9) . . ?
C36 C31 B1 118.5(9) . . ?
C32 C31 B1 127.2(10) . . ?
C30 C25 C26 115.9(11) . . ?
C30 C25 B1 126.2(10) . . ?
C26 C25 B1 117.8(10) . . ?
F16 C26 C25 123.0(11) . . ?
F16 C26 C27 114.1(11) . . ?
C27 C26 C25 122.9(11) . . ?
F10 C18 C13 119.4(10) . . ?
C17 C18 F10 117.2(11) . . ?
C17 C18 C13 123.3(12) . . ?
F23 C34 C35 119.8(11) . . ?
F23 C34 C33 121.3(10) . . ?
C33 C34 C35 118.9(10) . . ?
F2 C9 C8 119.4(10) . . ?
F2 C9 C10 121.3(11) . . ?
C8 C9 C10 119.2(11) . . ?
C30 C29 F19 121.5(11) . . ?
C30 C29 C28 122.3(11) . . ?
C28 C29 F19 116.2(11) . . ?
F22 C33 C32 120.0(10) . . ?
C34 C33 F22 119.2(10) . . ?
C34 C33 C32 120.8(10) . . ?
N3 C13 C18 119.2(11) . . ?
N3 C13 C14 125.0(11) . . ?
C14 C13 C18 115.6(11) . . ?
C18 C17 F9 122.6(11) . . ?
C18 C17 C16 119.1(12) . . ?
C16 C17 F9 118.3(10) . . ?
F3 C10 C9 118.9(11) . . ?
F3 C10 C11 122.2(11) . . ?
C11 C10 C9 118.8(11) . . ?
F7 C15 C14 119.4(11) . . ?
F7 C15 C16 121.8(12) . . ?
C14 C15 C16 118.8(13) . . ?
F17 C27 C26 122.1(11) . . ?
F17 C27 C28 117.5(13) . . ?
C26 C27 C28 120.4(12) . . ?
F6 C14 C13 120.3(10) . . ?
F6 C14 C15 118.6(11) . . ?
C15 C14 C13 121.1(12) . . ?
C17 C16 F8 120.4(12) . . ?
C17 C16 C15 122.1(12) . . ?
C15 C16 F8 117.4(13) . . ?
N2 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
N2 C2 C1 105.9(9) . . ?
H2A C2 H2B 108.7 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C23 C22 F13 115.9(14) . . ?
C21 C22 F13 122.5(15) . . ?
C21 C22 C23 121.4(13) . . ?
F4 C11 C10 116.9(12) . . ?
C12 C11 F4 121.0(11) . . ?
C12 C11 C10 122.1(10) . . ?
N3 C6 H6C 110.1 . . ?
N3 C6 H6D 110.1 . . ?
N3 C6 C5 107.9(10) . . ?
H6C C6 H6D 108.4 . . ?
C5 C6 H6C 110.1 . . ?
C5 C6 H6D 110.1 . . ?
F14 C23 C22 121.3(14) . . ?
C24 C23 F14 120.9(14) . . ?
C24 C23 C22 117.6(13) . . ?
N1 C5 C6 107.6(11) . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
F18 C28 C29 122.3(12) . . ?
C27 C28 F18 121.4(12) . . ?
C27 C28 C29 116.2(12) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 N1 110.9(9) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N4 C4 H4A 110.3 . . ?
N4 C4 H4B 110.3 . . ?
C3 C4 N4 107.1(9) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
F12 C21 C20 125.6(14) . . ?
F12 C21 C22 116.9(16) . . ?
C20 C21 C22 117.5(13) . . ?
N1 C1 C2 107.8(10) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
N6 B1 N5 106.4(8) . . ?
N6 B1 C31 112.3(9) . . ?
N6 B1 C25 108.3(9) . . ?
N5 B1 C31 107.5(9) . . ?
C25 B1 N5 112.2(9) . . ?
C25 B1 C31 110.1(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
V1 N5 B1 N6 7(3) . . . . ?
V1 N5 B1 C31 -113(2) . . . . ?
V1 N5 B1 C25 126(2) . . . . ?
V1 N2 C7 C12 -107.8(10) . . . . ?
V1 N2 C7 C8 69.8(13) . . . . ?
V1 N2 C2 C1 -50.1(11) . . . . ?
V1 N3 C13 C18 54.8(14) . . . . ?
V1 N3 C13 C14 -130.8(11) . . . . ?
V1 N3 C6 C5 -50.2(11) . . . . ?
V1 N4 C19 C24 66.7(14) . . . . ?
V1 N4 C19 C20 -113.7(11) . . . . ?
V1 N4 C4 C3 -48.4(11) . . . . ?
V1 N1 C5 C6 -33.2(10) . . . . ?
V1 N1 C3 C4 -30.2(11) . . . . ?
V1 N1 C1 C2 -32.2(11) . . . . ?
K1 F1 C8 C7 -167.6(7) 18_545 . . . ?
K1 F1 C8 C9 19.0(13) 18_545 . . . ?
K1 F16 C26 C25 60.9(14) . . . . ?
K1 F16 C26 C27 -119.6(9) . . . . ?
K1 F20 C30 C25 177.8(7) 18_545 . . . ?
K1 F20 C30 C29 1.8(11) 18_545 . . . ?
K1 F21 C32 C31 55.1(12) . . . . ?
K1 F21 C32 C33 -123.5(8) . . . . ?
K1 F2 C9 C8 -6.9(12) 18_545 . . . ?
K1 F2 C9 C10 169.9(8) 18_545 . . . ?
K1 F22 C33 C32 -84.3(12) 13_665 . . . ?
K1 F22 C33 C34 93.7(12) 13_665 . . . ?
K1 F19 C29 C30 4.4(14) 18_545 . . . ?
K1 F19 C29 C28 -177.3(7) 18_545 . . . ?
K1 F9 C17 C18 -169.8(9) 13_665 . . . ?
K1 F9 C17 C16 10.1(15) 13_665 . . . ?
K1 F11 C20 C19 113.8(11) 18_545 . . . ?
K1 F11 C20 C21 -64.9(13) 18_545 . . . ?
K1 F8 C16 C17 -9.6(14) 13_665 . . . ?
K1 F8 C16 C15 169.7(8) 13_665 . . . ?
K1 N6 B1 N5 -173.9(5) . . . . ?
K1 N6 B1 C31 -56.6(12) . . . . ?
K1 N6 B1 C25 65.3(10) . . . . ?
F1 C8 C9 F2 -6.8(15) . . . . ?
F1 C8 C9 C10 176.4(9) . . . . ?
F16 C26 C27 F17 3.0(14) . . . . ?
F16 C26 C27 C28 -178.0(9) . . . . ?
F20 C30 C25 C26 -173.1(9) . . . . ?
F20 C30 C25 B1 4.2(16) . . . . ?
F20 C30 C29 F19 -3.7(14) . . . . ?
F20 C30 C29 C28 178.1(10) . . . . ?
F25 C36 C31 C32 178.7(9) . . . . ?
F25 C36 C31 B1 3.1(15) . . . . ?
F21 C32 C31 C36 -179.9(9) . . . . ?
F21 C32 C31 B1 -4.8(17) . . . . ?
F21 C32 C33 F22 -2.3(15) . . . . ?
F21 C32 C33 C34 179.7(10) . . . . ?
F2 C9 C10 F3 -1.9(16) . . . . ?
F2 C9 C10 C11 179.4(10) . . . . ?
F10 C18 C13 N3 -3.0(17) . . . . ?
F10 C18 C13 C14 -178.0(10) . . . . ?
F10 C18 C17 F9 -3.4(19) . . . . ?
F10 C18 C17 C16 176.7(11) . . . . ?
F24 C35 C36 F25 2.0(15) . . . . ?
F24 C35 C36 C31 179.3(9) . . . . ?
F24 C35 C34 F23 -2.4(18) . . . . ?
F24 C35 C34 C33 -179.7(11) . . . . ?
F15 C24 C19 N4 3.8(15) . . . . ?
F15 C24 C19 C20 -175.9(9) . . . . ?
F15 C24 C23 F14 0.2(16) . . . . ?
F15 C24 C23 C22 174.5(10) . . . . ?
F17 C27 C28 F18 -1.0(16) . . . . ?
F17 C27 C28 C29 -177.9(9) . . . . ?
F23 C34 C33 F22 3.8(17) . . . . ?
F23 C34 C33 C32 -178.2(10) . . . . ?
F3 C10 C11 F4 1.9(17) . . . . ?
F3 C10 C11 C12 -175.9(10) . . . . ?
F5 C12 C7 N2 -1.9(15) . . . . ?
F5 C12 C7 C8 -179.7(9) . . . . ?
F5 C12 C11 F4 1.5(16) . . . . ?
F5 C12 C11 C10 179.2(10) . . . . ?
F19 C29 C28 F18 0.1(16) . . . . ?
F19 C29 C28 C27 176.9(9) . . . . ?
F7 C15 C14 F6 -1.4(18) . . . . ?
F7 C15 C14 C13 179.5(10) . . . . ?
F7 C15 C16 F8 -0.2(17) . . . . ?
F7 C15 C16 C17 179.1(11) . . . . ?
F9 C17 C16 F8 0.4(18) . . . . ?
F9 C17 C16 C15 -178.9(10) . . . . ?
F11 C20 C19 N4 -0.1(17) . . . . ?
F11 C20 C19 C24 179.6(9) . . . . ?
F11 C20 C21 F12 0.7(17) . . . . ?
F11 C20 C21 C22 180.0(10) . . . . ?
N5 V1 N2 C7 14.6(9) . . . . ?
N5 V1 N2 C2 -157.0(7) . . . . ?
N2 V1 N5 B1 154(3) . . . . ?
N2 C7 C8 F1 7.3(15) . . . . ?
N2 C7 C8 C9 -179.7(10) . . . . ?
N2 C2 C1 N1 51.0(13) . . . . ?
N3 V1 N5 B1 34(3) . . . . ?
N3 V1 N2 C7 126.8(8) . . . . ?
N3 V1 N2 C2 -44.8(8) . . . . ?
N3 C13 C14 F6 8.0(19) . . . . ?
N3 C13 C14 C15 -172.9(11) . . . . ?
N3 C6 C5 N1 52.8(12) . . . . ?
N4 V1 N5 B1 -86(3) . . . . ?
N4 V1 N2 C7 -92.3(9) . . . . ?
N4 V1 N2 C2 96.1(7) . . . . ?
N1 V1 N2 C7 -163.9(9) . . . . ?
N1 V1 N2 C2 24.5(7) . . . . ?
N1 C3 C4 N4 50.0(12) . . . . ?
C35 C36 C31 C32 1.6(15) . . . . ?
C35 C36 C31 B1 -174.0(10) . . . . ?
C35 C34 C33 F22 -178.9(10) . . . . ?
C35 C34 C33 C32 -0.9(18) . . . . ?
F13 C22 C23 F14 -5.5(17) . . . . ?
F13 C22 C23 C24 -179.7(10) . . . . ?
F13 C22 C21 F12 1.6(19) . . . . ?
F13 C22 C21 C20 -177.8(11) . . . . ?
C36 C35 C34 F23 178.3(10) . . . . ?
C36 C35 C34 C33 1.0(18) . . . . ?
C36 C31 B1 N6 173.0(9) . . . . ?
C36 C31 B1 N5 -70.4(12) . . . . ?
C36 C31 B1 C25 52.1(13) . . . . ?
C30 C25 C26 F16 175.1(9) . . . . ?
C30 C25 C26 C27 -4.3(15) . . . . ?
C30 C25 B1 N6 130.0(11) . . . . ?
C30 C25 B1 N5 12.8(15) . . . . ?
C30 C25 B1 C31 -106.8(12) . . . . ?
C30 C29 C28 F18 178.4(10) . . . . ?
C30 C29 C28 C27 -4.8(17) . . . . ?
C12 C7 C8 F1 -174.8(8) . . . . ?
C12 C7 C8 C9 -1.9(16) . . . . ?
C7 N2 C2 C1 137.0(10) . . . . ?
C7 C12 C11 F4 -178.8(9) . . . . ?
C7 C12 C11 C10 -1.1(17) . . . . ?
C7 C8 C9 F2 -179.6(9) . . . . ?
C7 C8 C9 C10 3.5(17) . . . . ?
C8 C9 C10 F3 174.9(10) . . . . ?
C8 C9 C10 C11 -3.8(17) . . . . ?
C19 N4 C4 C3 141.6(11) . . . . ?
C19 C24 C23 F14 -179.8(10) . . . . ?
C19 C24 C23 C22 -5.6(17) . . . . ?
C19 C20 C21 F12 -178.1(11) . . . . ?
C19 C20 C21 C22 1.3(19) . . . . ?
C32 C31 B1 N6 -2.0(15) . . . . ?
C32 C31 B1 N5 114.7(11) . . . . ?
C32 C31 B1 C25 -122.8(12) . . . . ?
C31 C32 C33 F22 179.2(10) . . . . ?
C31 C32 C33 C34 1.2(18) . . . . ?
C25 C30 C29 F19 -179.9(9) . . . . ?
C25 C30 C29 C28 1.9(17) . . . . ?
C25 C26 C27 F17 -177.6(9) . . . . ?
C25 C26 C27 C28 1.5(17) . . . . ?
C26 C25 B1 N6 -52.8(12) . . . . ?
C26 C25 B1 N5 -169.9(9) . . . . ?
C26 C25 B1 C31 70.4(12) . . . . ?
C26 C27 C28 F18 179.9(10) . . . . ?
C26 C27 C28 C29 3.0(16) . . . . ?
C18 C13 C14 F6 -177.3(10) . . . . ?
C18 C13 C14 C15 1.7(18) . . . . ?
C18 C17 C16 F8 -179.7(11) . . . . ?
C18 C17 C16 C15 1(2) . . . . ?
C34 C35 C36 F25 -178.7(10) . . . . ?
C34 C35 C36 C31 -1.4(17) . . . . ?
C9 C10 C11 F4 -179.5(10) . . . . ?
C9 C10 C11 C12 2.7(18) . . . . ?
C29 C30 C25 C26 2.6(15) . . . . ?
C29 C30 C25 B1 179.9(10) . . . . ?
C33 C32 C31 C36 -1.5(16) . . . . ?
C33 C32 C31 B1 173.7(10) . . . . ?
C13 N3 C6 C5 137.4(10) . . . . ?
C13 C18 C17 F9 -179.6(10) . . . . ?
C13 C18 C17 C16 1(2) . . . . ?
C17 C18 C13 N3 173.1(11) . . . . ?
C17 C18 C13 C14 -1.9(19) . . . . ?
C14 C15 C16 F8 179.6(10) . . . . ?
C14 C15 C16 C17 -1.1(19) . . . . ?
C16 C15 C14 F6 178.7(10) . . . . ?
C16 C15 C14 C13 -0.4(19) . . . . ?
C2 N2 C7 C12 64.0(12) . . . . ?
C2 N2 C7 C8 -118.3(11) . . . . ?
C11 C12 C7 N2 178.4(10) . . . . ?
C11 C12 C7 C8 0.6(15) . . . . ?
C6 N3 C13 C18 -133.9(11) . . . . ?
C6 N3 C13 C14 40.5(16) . . . . ?
C23 C24 C19 N4 -176.2(10) . . . . ?
C23 C24 C19 C20 4.1(16) . . . . ?
C23 C22 C21 F12 176.6(10) . . . . ?
C23 C22 C21 C20 -2.8(19) . . . . ?
C5 N1 C3 C4 -148.8(10) . . . . ?
C5 N1 C1 C2 84.2(12) . . . . ?
C3 N1 C5 C6 84.3(11) . . . . ?
C3 N1 C1 C2 -146.5(10) . . . . ?
C4 N4 C19 C24 -125.1(11) . . . . ?
C4 N4 C19 C20 54.6(15) . . . . ?
C21 C20 C19 N4 178.5(11) . . . . ?
C21 C20 C19 C24 -1.8(17) . . . . ?
C21 C22 C23 F14 179.1(11) . . . . ?
C21 C22 C23 C24 4.9(19) . . . . ?
C1 N1 C5 C6 -149.0(9) . . . . ?
C1 N1 C3 C4 84.8(12) . . . . ?
B1 C25 C26 F16 -2.4(15) . . . . ?
B1 C25 C26 C27 178.2(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.502 -0.229 -0.075 16252.9 5995.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 2086946'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H43 B Br Co F24 N6 V'
_chemical_formula_weight         1528.61

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'
B B 0.0013 0.0007 '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'
V V 0.3005 0.5294 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4395(19)
_cell_length_b                   13.2732(19)
_cell_length_c                   20.002(3)
_cell_angle_alpha                103.157(4)
_cell_angle_beta                 97.110(4)
_cell_angle_gamma                108.906(4)
_cell_volume                     2971.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7495
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             1526
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22055
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.070
_diffrn_reflns_theta_max         24.861
_diffrn_reflns_theta_full        24.861
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10251
_reflns_number_gt                8133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+18.4542P] 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         10251
_refine_ls_number_parameters     866
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84659(5) 0.23155(4) 0.85742(3) 0.01282(14) Uani 1 1 d . . . . .
V002 V 0.38322(6) 0.46333(6) 0.65725(4) 0.01542(17) Uani 1 1 d . . . . .
F005 F 0.5723(2) 0.55932(19) 0.80815(12) 0.0186(5) Uani 1 1 d . . . . .
F006 F 0.4540(2) 0.8598(2) 0.90214(13) 0.0222(6) Uani 1 1 d . . . . .
F007 F 0.3398(2) 0.5585(2) 0.94887(12) 0.0211(5) Uani 1 1 d . . . . .
F008 F 0.7456(2) 0.4977(2) 0.73660(13) 0.0237(6) Uani 1 1 d . . . . .
F009 F 0.2098(2) 0.7177(2) 0.86377(13) 0.0232(6) Uani 1 1 d . . . . .
F00A F 0.4159(2) 0.7661(2) 0.68150(13) 0.0232(6) Uani 1 1 d . . . . .
F00B F 0.1339(2) 0.8763(2) 0.84663(14) 0.0253(6) Uani 1 1 d . . . . .
F00C F 0.7688(2) 0.6576(2) 0.90249(13) 0.0247(6) Uani 1 1 d . . . . .
F00D F 0.6449(2) 0.9469(2) 1.00080(13) 0.0275(6) Uani 1 1 d . . . . .
F00E F 0.3936(2) 0.2183(2) 0.76634(14) 0.0253(6) Uani 1 1 d . . . . .
F00F F 0.4158(2) 0.2284(2) 0.90196(14) 0.0281(6) Uani 1 1 d . . . . .
F00G F 0.5492(2) 0.6749(2) 0.61381(13) 0.0250(6) Uani 1 1 d . . . . .
F00H F 0.8079(2) 0.8506(2) 1.00269(14) 0.0313(7) Uani 1 1 d . . . . .
F00I F 0.3930(2) 0.4033(2) 0.99559(13) 0.0271(6) Uani 1 1 d . . . . .
F00J F 0.1034(2) 0.4367(3) 0.65291(15) 0.0355(7) Uani 1 1 d . . . . .
F00K F 0.3274(2) 0.9161(2) 0.66119(15) 0.0345(7) Uani 1 1 d . . . . .
F00L F 0.1881(2) 0.9761(2) 0.74362(16) 0.0331(7) Uani 1 1 d . . . . .
F00M F 0.9320(2) 0.6846(2) 0.78174(15) 0.0344(7) Uani 1 1 d . . . . .
F00N F 0.7338(3) 0.8650(2) 0.66535(15) 0.0340(7) Uani 1 1 d . . . . .
F00O F 0.9308(2) 0.8711(2) 0.74509(16) 0.0379(7) Uani 1 1 d . . . . .
F00P F 0.2989(3) 0.6234(3) 0.50373(17) 0.0523(9) Uani 1 1 d . . . . .
F00Q F -0.0355(3) 0.5542(3) 0.6559(2) 0.0579(10) Uani 1 1 d . . . . .
N00R N 0.5409(3) 0.4812(3) 0.64658(18) 0.0183(8) Uani 1 1 d . . . . .
N00S N 0.2900(3) 0.5482(3) 0.81138(18) 0.0151(7) Uani 1 1 d . . . . .
H00S H 0.2199 0.5482 0.8141 0.018 Uiso 1 1 calc R U . . .
N00T N 0.3959(3) 0.5745(3) 0.71829(17) 0.0135(7) Uani 1 1 d . . . . .
N00U N 0.3189(3) 0.3606(3) 0.70810(18) 0.0175(8) Uani 1 1 d . . . . .
N00V N 0.3548(3) 0.2956(3) 0.57579(19) 0.0215(8) Uani 1 1 d . . . . .
N00W N 0.2780(3) 0.4636(3) 0.57854(18) 0.0199(8) Uani 1 1 d . . . . .
F00X F -0.0090(3) 0.7082(3) 0.5838(2) 0.0720(13) Uani 1 1 d . . . . .
C00Y C 0.7746(4) 0.2666(3) 0.9430(2) 0.0141(8) Uani 1 1 d . . . . .
F00Z F 0.1551(3) 0.7371(3) 0.5047(2) 0.0793(14) Uani 1 1 d . . . . .
C010 C 0.3364(3) 0.3762(3) 0.7810(2) 0.0149(9) Uani 1 1 d . . . . .
C011 C 0.7821(4) 0.3469(3) 0.9044(2) 0.0147(9) Uani 1 1 d . . . . .
C012 C 0.5863(4) 0.6585(3) 0.8519(2) 0.0147(9) Uani 1 1 d . . . . .
C013 C 0.9015(4) 0.3986(3) 0.9029(2) 0.0156(9) Uani 1 1 d . . . . .
C014 C 0.3251(3) 0.4667(3) 0.8298(2) 0.0148(9) Uani 1 1 d . . . . .
C015 C 0.5276(4) 0.8033(3) 0.8990(2) 0.0153(9) Uani 1 1 d . . . . .
C016 C 0.6895(4) 0.7070(4) 0.9017(2) 0.0174(9) Uani 1 1 d . . . . .
C017 C 0.9680(4) 0.3507(3) 0.9401(2) 0.0157(9) Uani 1 1 d . . . . .
C018 C 0.3488(3) 0.4722(3) 0.9008(2) 0.0159(9) Uani 1 1 d . . . . .
C019 C 0.3714(4) 0.3016(3) 0.8093(2) 0.0190(9) Uani 1 1 d . . . . .
C01A C 0.5006(3) 0.7044(3) 0.8464(2) 0.0141(8) Uani 1 1 d . . . . .
C01B C 0.3413(4) 0.7850(4) 0.7218(2) 0.0184(9) Uani 1 1 d . . . . .
C01C C 0.9278(4) 0.1383(4) 0.8032(2) 0.0212(10) Uani 1 1 d . . . . .
C01D C 0.2400(4) 0.7615(4) 0.8105(2) 0.0170(9) Uani 1 1 d . . . . .
C01E C 0.2081(4) 0.5269(4) 0.5790(2) 0.0196(9) Uani 1 1 d . . . . .
C01F C 0.6385(4) 0.5779(4) 0.6732(2) 0.0172(9) Uani 1 1 d . . . . .
C01G C 0.9232(4) 0.2014(4) 1.0081(2) 0.0195(9) Uani 1 1 d . . . . .
H01A H 0.9878 0.1823 0.9930 0.029 Uiso 1 1 calc R U . . .
H01B H 0.8565 0.1332 1.0020 0.029 Uiso 1 1 calc R U . . .
H01C H 0.9472 0.2446 1.0577 0.029 Uiso 1 1 calc R U . . .
C01H C 0.7409(4) 0.5865(4) 0.7157(2) 0.0192(9) Uani 1 1 d . . . . .
C01I C 0.3760(4) 0.3939(4) 0.9263(2) 0.0201(9) Uani 1 1 d . . . . .
C01J C 0.8225(4) 0.0684(3) 0.8158(2) 0.0202(10) Uani 1 1 d . . . . .
C01K C 0.6271(4) 0.8516(3) 0.9515(2) 0.0187(9) Uani 1 1 d . . . . .
C01L C 0.8895(4) 0.2687(3) 0.9646(2) 0.0151(9) Uani 1 1 d . . . . .
C01M C 0.7093(4) 0.8035(4) 0.9524(2) 0.0200(9) Uani 1 1 d . . . . .
C01N C 0.3150(3) 0.7286(3) 0.7719(2) 0.0150(9) Uani 1 1 d . . . . .
C01O C 0.2984(4) 0.8653(4) 0.7111(2) 0.0223(10) Uani 1 1 d . . . . .
C01P C 0.1986(3) 0.8439(4) 0.8031(2) 0.0189(9) Uani 1 1 d . . . . .
C01Q C 0.5626(4) 0.3772(4) 0.6229(2) 0.0218(10) Uani 1 1 d . . . . .
H01D H 0.5593 0.3393 0.6603 0.026 Uiso 1 1 calc R U . . .
H01E H 0.6405 0.3932 0.6115 0.026 Uiso 1 1 calc R U . . .
C01R C 0.1208(4) 0.5126(4) 0.6178(2) 0.0220(10) Uani 1 1 d . . . . .
C01S C 0.9503(4) 0.4911(3) 0.8707(2) 0.0210(10) Uani 1 1 d . . . . .
H01F H 0.8943 0.4817 0.8286 0.031 Uiso 1 1 calc R U . . .
H01G H 1.0233 0.4894 0.8578 0.031 Uiso 1 1 calc R U . . .
H01H H 0.9651 0.5627 0.9048 0.031 Uiso 1 1 calc R U . . .
C01T C 0.8984(4) 0.2064(3) 0.7640(2) 0.0236(10) Uani 1 1 d . . . . .
C01U C 0.7286(4) 0.0928(4) 0.7841(2) 0.0252(10) Uani 1 1 d . . . . .
C01V C 0.6823(4) 0.3746(4) 0.8750(2) 0.0180(9) Uani 1 1 d . . . . .
H01I H 0.6640 0.4236 0.9128 0.027 Uiso 1 1 calc R U . . .
H01J H 0.6142 0.3061 0.8538 0.027 Uiso 1 1 calc R U . . .
H01K H 0.7033 0.4123 0.8390 0.027 Uiso 1 1 calc R U . . .
C01W C 0.6413(4) 0.6760(4) 0.6574(2) 0.0203(10) Uani 1 1 d . . . . .
C01X C 0.3870(4) 0.3064(4) 0.8795(2) 0.0207(10) Uani 1 1 d . . . . .
C01Y C 0.7760(4) 0.1788(4) 0.7522(2) 0.0267(11) Uani 1 1 d . . . . .
C01Z C 0.8359(4) 0.7760(4) 0.7225(2) 0.0254(10) Uani 1 1 d . . . . .
C020 C 0.6661(4) 0.1968(4) 0.9597(2) 0.0195(9) Uani 1 1 d . . . . .
H02A H 0.6529 0.2380 1.0032 0.029 Uiso 1 1 calc R U . . .
H02B H 0.6743 0.1282 0.9657 0.029 Uiso 1 1 calc R U . . .
H02C H 0.5999 0.1783 0.9211 0.029 Uiso 1 1 calc R U . . .
C021 C 0.8377(4) 0.6825(4) 0.7399(2) 0.0240(10) Uani 1 1 d . . . . .
C022 C 0.2269(4) 0.8956(4) 0.7524(2) 0.0221(10) Uani 1 1 d . . . . .
C023 C 0.2685(4) 0.2845(4) 0.5135(2) 0.0289(11) Uani 1 1 d . . . . .
H02D H 0.1887 0.2455 0.5186 0.035 Uiso 1 1 calc R U . . .
H02E H 0.2819 0.2409 0.4703 0.035 Uiso 1 1 calc R U . . .
C024 C 0.4693(4) 0.3046(4) 0.5584(2) 0.0258(10) Uani 1 1 d . . . . .
H9 H 0.4797 0.3378 0.5189 0.031 Uiso 1 1 calc R U . . .
H02G H 0.4742 0.2300 0.5441 0.031 Uiso 1 1 calc R U . . .
C025 C 1.0967(4) 0.3826(4) 0.9513(2) 0.0213(10) Uani 1 1 d . . . . .
H02H H 1.1344 0.4505 0.9904 0.032 Uiso 1 1 calc R U . . .
H02I H 1.1220 0.3958 0.9085 0.032 Uiso 1 1 calc R U . . .
H02J H 1.1182 0.3225 0.9622 0.032 Uiso 1 1 calc R U . . .
C026 C 0.7365(4) 0.7730(4) 0.6819(2) 0.0237(10) Uani 1 1 d . . . . .
C027 C 0.2466(4) 0.2472(4) 0.6636(2) 0.0225(10) Uani 1 1 d . . . . .
H02K H 0.1726 0.2471 0.6388 0.027 Uiso 1 1 calc R U . . .
H02L H 0.2280 0.1961 0.6933 0.027 Uiso 1 1 calc R U . . .
C028 C 0.2824(4) 0.3995(4) 0.5087(2) 0.0282(11) Uani 1 1 d . . . . .
H02M H 0.3578 0.4346 0.4965 0.034 Uiso 1 1 calc R U . . .
H02N H 0.2190 0.3962 0.4721 0.034 Uiso 1 1 calc R U . . .
C029 C 0.3124(4) 0.2082(4) 0.6107(2) 0.0268(11) Uani 1 1 d . . . . .
H02O H 0.3787 0.1949 0.6348 0.032 Uiso 1 1 calc R U . . .
H02P H 0.2604 0.1379 0.5756 0.032 Uiso 1 1 calc R U . . .
C02A C 0.0483(4) 0.5724(4) 0.6192(3) 0.0343(12) Uani 1 1 d . . . . .
C02B C 0.8101(5) -0.0176(4) 0.8545(3) 0.0345(13) Uani 1 1 d . . . . .
H02Q H 0.7685 -0.0917 0.8215 0.052 Uiso 1 1 calc R U . . .
H02R H 0.7662 -0.0049 0.8910 0.052 Uiso 1 1 calc R U . . .
H02S H 0.8874 -0.0125 0.8764 0.052 Uiso 1 1 calc R U . . .
C02C C 0.2157(4) 0.6034(4) 0.5414(3) 0.0334(12) Uani 1 1 d . . . . .
C02D C 0.6030(4) 0.0341(4) 0.7817(3) 0.0402(14) Uani 1 1 d . . . . .
H02T H 0.5694 -0.0284 0.7388 0.060 Uiso 1 1 calc R U . . .
H02U H 0.5619 0.0858 0.7816 0.060 Uiso 1 1 calc R U . . .
H02V H 0.5953 0.0064 0.8229 0.060 Uiso 1 1 calc R U . . .
C02E C 1.0470(4) 0.1381(4) 0.8244(3) 0.0349(12) Uani 1 1 d . . . . .
H02W H 1.0547 0.1208 0.8694 0.052 Uiso 1 1 calc R U . . .
H6 H 1.1047 0.2115 0.8292 0.052 Uiso 1 1 calc R U . . .
H3 H 1.0598 0.0819 0.7884 0.052 Uiso 1 1 calc R U . . .
C02F C 0.1436(5) 0.6631(4) 0.5424(3) 0.0430(15) Uani 1 1 d . . . . .
B1 B 0.3751(4) 0.6389(4) 0.7860(2) 0.0155(10) Uani 1 1 d . . . . .
C02H C 0.0608(4) 0.6481(4) 0.5812(3) 0.0428(15) Uani 1 1 d . . . . .
C02I C 0.9819(6) 0.2901(4) 0.7370(3) 0.0443(16) Uani 1 1 d . . . . .
H5 H 0.9935 0.2525 0.6918 0.067 Uiso 1 1 calc R U . . .
H2 H 1.0566 0.3257 0.7709 0.067 Uiso 1 1 calc R U . . .
H8 H 0.9499 0.3466 0.7307 0.067 Uiso 1 1 calc R U . . .
C02J C 0.7066(6) 0.2276(5) 0.7117(3) 0.0455(15) Uani 1 1 d . . . . .
H4 H 0.6379 0.2269 0.7313 0.068 Uiso 1 1 calc R U . . .
H1 H 0.6818 0.1835 0.6623 0.068 Uiso 1 1 calc R U . . .
H7 H 0.7546 0.3042 0.7153 0.068 Uiso 1 1 calc R U . . .
Br2 Br 0.71009(11) 0.01287(10) 0.56733(6) 0.0432(2) Uani 0.5 1 d D . P . .
C91 C 0.5776(5) 0.0722(7) 0.4685(4) 0.0340(7) Uani 0.5 1 d D . P . .
C93 C 0.4643(5) -0.0342(7) 0.5350(5) 0.0340(7) Uani 0.5 1 d D . P . .
C92 C 0.5709(5) 0.0159(5) 0.5198(3) 0.0340(7) Uani 0.5 1 d D . P . .
C95 C 0.3701(6) 0.0226(7) 0.4427(4) 0.0340(7) Uani 0.5 1 d D . P . .
C96 C 0.4767(6) 0.0719(7) 0.4292(4) 0.0340(7) Uani 0.5 1 d D . P . .
C94 C 0.3623(5) -0.0332(7) 0.4968(4) 0.0340(7) Uani 0.5 1 d D . P . .
Br1 Br -0.02168(12) 0.99881(11) 0.61702(6) 0.0432(2) Uani 0.5 1 d D . P . .
C83 C 0.0572(8) 0.9176(7) 0.4963(4) 0.0340(7) Uani 0.5 1 d D . P . .
C82 C 0.0048(6) 0.9913(5) 0.5255(3) 0.0340(7) Uani 0.5 1 d D . P . .
C81 C -0.0290(8) 1.0545(7) 0.4864(4) 0.0340(7) Uani 0.5 1 d D . P . .
C86 C -0.0082(8) 1.0468(7) 0.4181(4) 0.0340(7) Uani 0.5 1 d D . P . .
C84 C 0.0780(8) 0.9105(7) 0.4289(4) 0.0340(7) Uani 0.5 1 d D . P . .
C85 C 0.0466(10) 0.9750(8) 0.3892(4) 0.0340(7) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C013 2.039(4) . ?
Co1 C017 2.039(4) . ?
Co1 C01Y 2.040(4) . ?
Co1 C01J 2.041(4) . ?
Co1 C01T 2.043(4) . ?
Co1 C01U 2.045(4) . ?
Co1 C01L 2.048(4) . ?
Co1 C01C 2.049(4) . ?
Co1 C011 2.049(4) . ?
Co1 C00Y 2.059(4) . ?
V002 N00T 1.635(3) . ?
V002 N00U 1.913(4) . ?
V002 N00W 1.921(4) . ?
V002 N00R 1.942(4) . ?
V002 N00V 2.331(4) . ?
F005 C012 1.348(5) . ?
F006 C015 1.356(5) . ?
F007 C018 1.363(5) . ?
F008 C01H 1.352(5) . ?
F009 C01D 1.361(5) . ?
F00A C01B 1.348(5) . ?
F00B C01P 1.348(5) . ?
F00C C016 1.349(5) . ?
F00D C01K 1.348(5) . ?
F00E C019 1.363(5) . ?
F00F C01X 1.348(5) . ?
F00G C01W 1.345(5) . ?
F00H C01M 1.349(5) . ?
F00I C01I 1.346(5) . ?
F00J C01R 1.331(5) . ?
F00K C01O 1.349(5) . ?
F00L C022 1.343(5) . ?
F00M C021 1.343(5) . ?
F00N C026 1.347(5) . ?
F00O C01Z 1.354(5) . ?
F00P C02C 1.346(6) . ?
F00Q C02A 1.339(6) . ?
N00R C01F 1.388(6) . ?
N00R C01Q 1.477(6) . ?
N00S C014 1.394(5) . ?
N00S B1 1.554(6) . ?
N00S H00S 0.8800 . ?
N00T B1 1.528(6) . ?
N00U C010 1.403(5) . ?
N00U C027 1.477(5) . ?
N00V C029 1.475(6) . ?
N00V C024 1.481(5) . ?
N00V C023 1.486(6) . ?
N00W C01E 1.390(6) . ?
N00W C028 1.480(5) . ?
F00X C02H 1.355(6) . ?
C00Y C01L 1.430(6) . ?
C00Y C011 1.440(6) . ?
C00Y C020 1.494(6) . ?
F00Z C02F 1.351(6) . ?
C010 C019 1.402(6) . ?
C010 C014 1.425(6) . ?
C011 C013 1.428(6) . ?
C011 C01V 1.495(6) . ?
C012 C016 1.382(6) . ?
C012 C01A 1.394(6) . ?
C013 C017 1.430(6) . ?
C013 C01S 1.505(6) . ?
C014 C018 1.393(6) . ?
C015 C01K 1.379(6) . ?
C015 C01A 1.393(6) . ?
C016 C01M 1.369(6) . ?
C017 C01L 1.434(6) . ?
C017 C025 1.490(6) . ?
C018 C01I 1.372(6) . ?
C019 C01X 1.377(6) . ?
C01A B1 1.682(6) . ?
C01B C01O 1.381(6) . ?
C01B C01N 1.391(6) . ?
C01C C01T 1.426(7) . ?
C01C C01J 1.428(6) . ?
C01C C02E 1.491(7) . ?
C01D C01P 1.379(6) . ?
C01D C01N 1.395(6) . ?
C01E C02C 1.383(7) . ?
C01E C01R 1.401(6) . ?
C01F C01H 1.398(6) . ?
C01F C01W 1.399(6) . ?
C01G C01L 1.494(6) . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C01H C021 1.375(6) . ?
C01I C01X 1.374(6) . ?
C01J C01U 1.423(7) . ?
C01J C02B 1.499(6) . ?
C01K C01M 1.371(6) . ?
C01N B1 1.653(6) . ?
C01O C022 1.377(6) . ?
C01P C022 1.370(6) . ?
C01Q C024 1.510(6) . ?
C01Q H01D 0.9900 . ?
C01Q H01E 0.9900 . ?
C01R C02A 1.380(7) . ?
C01S H01F 0.9800 . ?
C01S H01G 0.9800 . ?
C01S H01H 0.9800 . ?
C01T C01Y 1.420(7) . ?
C01T C02I 1.507(6) . ?
C01U C01Y 1.431(7) . ?
C01U C02D 1.491(7) . ?
C01V H01I 0.9800 . ?
C01V H01J 0.9800 . ?
C01V H01K 0.9800 . ?
C01W C026 1.372(7) . ?
C01Y C02J 1.499(7) . ?
C01Z C021 1.369(7) . ?
C01Z C026 1.375(7) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C023 C028 1.506(7) . ?
C023 H02D 0.9900 . ?
C023 H02E 0.9900 . ?
C024 H9 0.9900 . ?
C024 H02G 0.9900 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C027 C029 1.515(6) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C029 H02O 0.9900 . ?
C029 H02P 0.9900 . ?
C02A C02H 1.373(8) . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B H02S 0.9800 . ?
C02C C02F 1.375(8) . ?
C02D H02T 0.9800 . ?
C02D H02U 0.9800 . ?
C02D H02V 0.9800 . ?
C02E H02W 0.9800 . ?
C02E H6 0.9800 . ?
C02E H3 0.9800 . ?
C02F C02H 1.357(9) . ?
C02I H5 0.9800 . ?
C02I H2 0.9800 . ?
C02I H8 0.9800 . ?
C02J H4 0.9800 . ?
C02J H1 0.9800 . ?
C02J H7 0.9800 . ?
Br2 C95 0.927(7) 2_656 ?
Br2 C94 1.600(7) 2_656 ?
Br2 C92 1.886(6) . ?
Br2 C96 2.248(7) 2_656 ?
C91 C93 0.579(9) 2_656 ?
C91 C94 1.262(10) 2_656 ?
C91 C96 1.395(6) . ?
C91 C92 1.396(5) . ?
C91 C92 1.915(10) 2_656 ?
C93 C91 0.579(9) 2_656 ?
C93 C92 1.235(11) 2_656 ?
C93 C96 1.254(10) 2_656 ?
C93 C92 1.384(6) . ?
C93 C94 1.403(6) . ?
C93 C93 1.986(13) 2_656 ?
C93 C95 2.001(10) 2_656 ?
C92 C94 0.913(10) 2_656 ?
C92 C93 1.235(11) 2_656 ?
C92 C95 1.283(9) 2_656 ?
C92 C92 1.714(12) 2_656 ?
C92 C96 1.731(10) 2_656 ?
C92 C91 1.915(10) 2_656 ?
C95 Br2 0.927(7) 2_656 ?
C95 C92 1.283(9) 2_656 ?
C95 C96 1.367(6) . ?
C95 C94 1.441(6) . ?
C95 C93 2.001(10) 2_656 ?
C96 C93 1.254(10) 2_656 ?
C96 C92 1.731(10) 2_656 ?
C96 Br2 2.248(7) 2_656 ?
C94 C92 0.913(10) 2_656 ?
C94 C91 1.262(10) 2_656 ?
C94 Br2 1.600(7) 2_656 ?
Br1 C85 0.559(8) 2_576 ?
Br1 C86 1.008(7) 2_576 ?
Br1 C82 1.887(6) . ?
Br1 C84 1.917(7) 2_576 ?
Br1 C81 2.263(7) 2_576 ?
C83 C81 0.661(9) 2_576 ?
C83 C84 1.391(6) . ?
C83 C82 1.403(6) . ?
C83 C82 1.734(11) 2_576 ?
C83 C86 1.897(9) 2_576 ?
C82 C81 0.765(9) 2_576 ?
C82 C82 1.096(13) 2_576 ?
C82 C86 1.338(11) 2_576 ?
C82 C81 1.391(6) . ?
C82 C83 1.734(11) 2_576 ?
C82 C85 1.905(9) 2_576 ?
C82 C84 2.038(10) 2_576 ?
C81 C83 0.661(9) 2_576 ?
C81 C82 0.765(9) 2_576 ?
C81 C86 1.408(6) . ?
C81 C84 1.881(9) 2_576 ?
C81 C81 1.960(12) 2_576 ?
C81 Br1 2.263(7) 2_576 ?
C86 Br1 1.008(7) 2_576 ?
C86 C82 1.338(11) 2_576 ?
C86 C85 1.405(6) . ?
C86 C83 1.897(9) 2_576 ?
C84 C85 1.401(6) . ?
C84 C81 1.881(9) 2_576 ?
C84 Br1 1.917(7) 2_576 ?
C84 C82 2.038(10) 2_576 ?
C85 Br1 0.559(8) 2_576 ?
C85 C82 1.905(9) 2_576 ?

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
C013 Co1 C017 41.05(17) . . ?
C013 Co1 C01Y 115.57(18) . . ?
C017 Co1 C01Y 147.90(19) . . ?
C013 Co1 C01J 169.71(18) . . ?
C017 Co1 C01J 130.60(18) . . ?
C01Y Co1 C01J 68.76(18) . . ?
C013 Co1 C01T 108.05(17) . . ?
C017 Co1 C01T 115.53(18) . . ?
C01Y Co1 C01T 40.7(2) . . ?
C01J Co1 C01T 68.63(17) . . ?
C013 Co1 C01U 148.29(19) . . ?
C017 Co1 C01U 169.81(19) . . ?
C01Y Co1 C01U 41.01(19) . . ?
C01J Co1 C01U 40.76(19) . . ?
C01T Co1 C01U 68.70(19) . . ?
C013 Co1 C01L 69.10(16) . . ?
C017 Co1 C01L 41.07(16) . . ?
C01Y Co1 C01L 170.12(19) . . ?
C01J Co1 C01L 108.21(17) . . ?
C01T Co1 C01L 148.06(19) . . ?
C01U Co1 C01L 130.73(18) . . ?
C013 Co1 C01C 130.45(17) . . ?
C017 Co1 C01C 107.90(18) . . ?
C01Y Co1 C01C 68.72(19) . . ?
C01J Co1 C01C 40.85(17) . . ?
C01T Co1 C01C 40.79(18) . . ?
C01U Co1 C01C 68.74(18) . . ?
C01L Co1 C01C 115.62(18) . . ?
C013 Co1 C011 40.89(16) . . ?
C017 Co1 C011 68.98(16) . . ?
C01Y Co1 C011 108.31(18) . . ?
C01J Co1 C011 148.48(17) . . ?
C01T Co1 C011 130.67(17) . . ?
C01U Co1 C011 116.04(18) . . ?
C01L Co1 C011 69.02(16) . . ?
C01C Co1 C011 169.62(17) . . ?
C013 Co1 C00Y 68.90(16) . . ?
C017 Co1 C00Y 68.83(16) . . ?
C01Y Co1 C00Y 131.18(18) . . ?
C01J Co1 C00Y 116.03(16) . . ?
C01T Co1 C00Y 170.09(18) . . ?
C01U Co1 C00Y 108.61(17) . . ?
C01L Co1 C00Y 40.77(16) . . ?
C01C Co1 C00Y 148.19(17) . . ?
C011 Co1 C00Y 41.04(16) . . ?
N00T V002 N00U 95.62(16) . . ?
N00T V002 N00W 103.63(16) . . ?
N00U V002 N00W 116.13(16) . . ?
N00T V002 N00R 105.29(16) . . ?
N00U V002 N00R 114.99(15) . . ?
N00W V002 N00R 117.10(15) . . ?
N00T V002 N00V 174.87(15) . . ?
N00U V002 N00V 79.38(14) . . ?
N00W V002 N00V 77.81(15) . . ?
N00R V002 N00V 78.09(14) . . ?
C01F N00R C01Q 116.2(3) . . ?
C01F N00R V002 126.4(3) . . ?
C01Q N00R V002 115.6(3) . . ?
C014 N00S B1 119.8(3) . . ?
C014 N00S H00S 120.1 . . ?
B1 N00S H00S 120.1 . . ?
B1 N00T V002 155.6(3) . . ?
C010 N00U C027 116.0(3) . . ?
C010 N00U V002 129.2(3) . . ?
C027 N00U V002 114.6(3) . . ?
C029 N00V C024 112.5(4) . . ?
C029 N00V C023 112.9(4) . . ?
C024 N00V C023 111.5(3) . . ?
C029 N00V V002 106.3(3) . . ?
C024 N00V V002 106.5(3) . . ?
C023 N00V V002 106.6(3) . . ?
C01E N00W C028 116.4(3) . . ?
C01E N00W V002 127.3(3) . . ?
C028 N00W V002 115.9(3) . . ?
C01L C00Y C011 107.9(3) . . ?
C01L C00Y C020 126.4(4) . . ?
C011 C00Y C020 125.7(4) . . ?
C01L C00Y Co1 69.2(2) . . ?
C011 C00Y Co1 69.1(2) . . ?
C020 C00Y Co1 128.9(3) . . ?
C019 C010 N00U 119.3(4) . . ?
C019 C010 C014 116.5(4) . . ?
N00U C010 C014 124.2(4) . . ?
C013 C011 C00Y 107.8(4) . . ?
C013 C011 C01V 126.8(4) . . ?
C00Y C011 C01V 125.3(4) . . ?
C013 C011 Co1 69.2(2) . . ?
C00Y C011 Co1 69.8(2) . . ?
C01V C011 Co1 129.1(3) . . ?
F005 C012 C016 114.5(4) . . ?
F005 C012 C01A 121.1(4) . . ?
C016 C012 C01A 124.5(4) . . ?
C011 C013 C017 108.2(4) . . ?
C011 C013 C01S 126.1(4) . . ?
C017 C013 C01S 125.6(4) . . ?
C011 C013 Co1 70.0(2) . . ?
C017 C013 Co1 69.5(2) . . ?
C01S C013 Co1 128.3(3) . . ?
C018 C014 N00S 118.3(4) . . ?
C018 C014 C010 117.2(4) . . ?
N00S C014 C010 124.5(4) . . ?
F006 C015 C01K 114.5(4) . . ?
F006 C015 C01A 120.8(4) . . ?
C01K C015 C01A 124.7(4) . . ?
F00C C016 C01M 119.7(4) . . ?
F00C C016 C012 120.6(4) . . ?
C01M C016 C012 119.6(4) . . ?
C013 C017 C01L 108.1(4) . . ?
C013 C017 C025 125.2(4) . . ?
C01L C017 C025 126.7(4) . . ?
C013 C017 Co1 69.5(2) . . ?
C01L C017 Co1 69.8(2) . . ?
C025 C017 Co1 126.8(3) . . ?
F007 C018 C01I 116.6(4) . . ?
F007 C018 C014 118.5(4) . . ?
C01I C018 C014 124.8(4) . . ?
F00E C019 C01X 115.9(4) . . ?
F00E C019 C010 119.7(4) . . ?
C01X C019 C010 124.3(4) . . ?
C015 C01A C012 112.5(4) . . ?
C015 C01A B1 125.3(4) . . ?
C012 C01A B1 122.0(4) . . ?
F00A C01B C01O 115.4(4) . . ?
F00A C01B C01N 120.5(4) . . ?
C01O C01B C01N 124.0(4) . . ?
C01T C01C C01J 107.6(4) . . ?
C01T C01C C02E 125.5(4) . . ?
C01J C01C C02E 126.9(4) . . ?
C01T C01C Co1 69.4(2) . . ?
C01J C01C Co1 69.3(2) . . ?
C02E C01C Co1 128.5(3) . . ?
F009 C01D C01P 114.8(4) . . ?
F009 C01D C01N 120.1(4) . . ?
C01P C01D C01N 124.9(4) . . ?
C02C C01E N00W 124.4(4) . . ?
C02C C01E C01R 115.7(4) . . ?
N00W C01E C01R 119.9(4) . . ?
N00R C01F C01H 124.5(4) . . ?
N00R C01F C01W 120.9(4) . . ?
C01H C01F C01W 114.6(4) . . ?
C01L C01G H01A 109.5 . . ?
C01L C01G H01B 109.5 . . ?
H01A C01G H01B 109.5 . . ?
C01L C01G H01C 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
F008 C01H C021 117.3(4) . . ?
F008 C01H C01F 119.3(4) . . ?
C021 C01H C01F 123.4(4) . . ?
F00I C01I C018 121.0(4) . . ?
F00I C01I C01X 120.8(4) . . ?
C018 C01I C01X 118.2(4) . . ?
C01U C01J C01C 108.3(4) . . ?
C01U C01J C02B 124.8(4) . . ?
C01C C01J C02B 126.9(4) . . ?
C01U C01J Co1 69.7(2) . . ?
C01C C01J Co1 69.9(2) . . ?
C02B C01J Co1 126.8(3) . . ?
F00D C01K C01M 119.9(4) . . ?
F00D C01K C015 120.4(4) . . ?
C01M C01K C015 119.6(4) . . ?
C00Y C01L C017 108.0(4) . . ?
C00Y C01L C01G 126.3(4) . . ?
C017 C01L C01G 125.7(4) . . ?
C00Y C01L Co1 70.0(2) . . ?
C017 C01L Co1 69.2(2) . . ?
C01G C01L Co1 128.5(3) . . ?
F00H C01M C016 120.6(4) . . ?
F00H C01M C01K 120.4(4) . . ?
C016 C01M C01K 119.0(4) . . ?
C01B C01N C01D 112.8(4) . . ?
C01B C01N B1 122.1(4) . . ?
C01D C01N B1 124.9(4) . . ?
F00K C01O C022 119.3(4) . . ?
F00K C01O C01B 120.6(4) . . ?
C022 C01O C01B 120.1(4) . . ?
F00B C01P C022 119.7(4) . . ?
F00B C01P C01D 120.8(4) . . ?
C022 C01P C01D 119.4(4) . . ?
N00R C01Q C024 107.2(4) . . ?
N00R C01Q H01D 110.3 . . ?
C024 C01Q H01D 110.3 . . ?
N00R C01Q H01E 110.3 . . ?
C024 C01Q H01E 110.3 . . ?
H01D C01Q H01E 108.5 . . ?
F00J C01R C02A 118.1(4) . . ?
F00J C01R C01E 119.8(4) . . ?
C02A C01R C01E 122.0(4) . . ?
C013 C01S H01F 109.5 . . ?
C013 C01S H01G 109.5 . . ?
H01F C01S H01G 109.5 . . ?
C013 C01S H01H 109.5 . . ?
H01F C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
C01Y C01T C01C 108.4(4) . . ?
C01Y C01T C02I 125.6(5) . . ?
C01C C01T C02I 126.0(5) . . ?
C01Y C01T Co1 69.6(2) . . ?
C01C C01T Co1 69.8(2) . . ?
C02I C01T Co1 128.2(3) . . ?
C01J C01U C01Y 107.7(4) . . ?
C01J C01U C02D 125.6(5) . . ?
C01Y C01U C02D 126.6(5) . . ?
C01J C01U Co1 69.5(2) . . ?
C01Y C01U Co1 69.3(3) . . ?
C02D C01U Co1 129.1(3) . . ?
C011 C01V H01I 109.5 . . ?
C011 C01V H01J 109.5 . . ?
H01I C01V H01J 109.5 . . ?
C011 C01V H01K 109.5 . . ?
H01I C01V H01K 109.5 . . ?
H01J C01V H01K 109.5 . . ?
F00G C01W C026 117.9(4) . . ?
F00G C01W C01F 119.2(4) . . ?
C026 C01W C01F 122.8(4) . . ?
F00F C01X C01I 120.7(4) . . ?
F00F C01X C019 120.6(4) . . ?
C01I C01X C019 118.8(4) . . ?
C01T C01Y C01U 108.0(4) . . ?
C01T C01Y C02J 126.8(5) . . ?
C01U C01Y C02J 125.2(5) . . ?
C01T C01Y Co1 69.7(3) . . ?
C01U C01Y Co1 69.7(3) . . ?
C02J C01Y Co1 127.5(3) . . ?
F00O C01Z C021 120.5(4) . . ?
F00O C01Z C026 120.0(4) . . ?
C021 C01Z C026 119.5(4) . . ?
C00Y C020 H02A 109.5 . . ?
C00Y C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C00Y C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
F00M C021 C01Z 120.6(4) . . ?
F00M C021 C01H 119.7(4) . . ?
C01Z C021 C01H 119.6(4) . . ?
F00L C022 C01P 121.0(4) . . ?
F00L C022 C01O 120.2(4) . . ?
C01P C022 C01O 118.7(4) . . ?
N00V C023 C028 108.0(4) . . ?
N00V C023 H02D 110.1 . . ?
C028 C023 H02D 110.1 . . ?
N00V C023 H02E 110.1 . . ?
C028 C023 H02E 110.1 . . ?
H02D C023 H02E 108.4 . . ?
N00V C024 C01Q 108.1(3) . . ?
N00V C024 H9 110.1 . . ?
C01Q C024 H9 110.1 . . ?
N00V C024 H02G 110.1 . . ?
C01Q C024 H02G 110.1 . . ?
H9 C024 H02G 108.4 . . ?
C017 C025 H02H 109.5 . . ?
C017 C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C017 C025 H02J 109.5 . . ?
H02H C025 H02J 109.5 . . ?
H02I C025 H02J 109.5 . . ?
F00N C026 C01W 120.1(4) . . ?
F00N C026 C01Z 119.8(4) . . ?
C01W C026 C01Z 120.1(4) . . ?
N00U C027 C029 109.2(3) . . ?
N00U C027 H02K 109.8 . . ?
C029 C027 H02K 109.8 . . ?
N00U C027 H02L 109.8 . . ?
C029 C027 H02L 109.8 . . ?
H02K C027 H02L 108.3 . . ?
N00W C028 C023 106.6(4) . . ?
N00W C028 H02M 110.4 . . ?
C023 C028 H02M 110.4 . . ?
N00W C028 H02N 110.4 . . ?
C023 C028 H02N 110.4 . . ?
H02M C028 H02N 108.6 . . ?
N00V C029 C027 108.0(4) . . ?
N00V C029 H02O 110.1 . . ?
C027 C029 H02O 110.1 . . ?
N00V C029 H02P 110.1 . . ?
C027 C029 H02P 110.1 . . ?
H02O C029 H02P 108.4 . . ?
F00Q C02A C02H 120.5(5) . . ?
F00Q C02A C01R 119.9(5) . . ?
C02H C02A C01R 119.7(5) . . ?
C01J C02B H02Q 109.5 . . ?
C01J C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C01J C02B H02S 109.5 . . ?
H02Q C02B H02S 109.5 . . ?
H02R C02B H02S 109.5 . . ?
F00P C02C C02F 118.1(5) . . ?
F00P C02C C01E 119.2(5) . . ?
C02F C02C C01E 122.6(5) . . ?
C01U C02D H02T 109.5 . . ?
C01U C02D H02U 109.5 . . ?
H02T C02D H02U 109.5 . . ?
C01U C02D H02V 109.5 . . ?
H02T C02D H02V 109.5 . . ?
H02U C02D H02V 109.5 . . ?
C01C C02E H02W 109.5 . . ?
C01C C02E H6 109.5 . . ?
H02W C02E H6 109.5 . . ?
C01C C02E H3 109.5 . . ?
H02W C02E H3 109.5 . . ?
H6 C02E H3 109.5 . . ?
F00Z C02F C02H 119.8(5) . . ?
F00Z C02F C02C 120.1(6) . . ?
C02H C02F C02C 120.2(5) . . ?
N00T B1 N00S 104.4(3) . . ?
N00T B1 C01N 111.9(3) . . ?
N00S B1 C01N 109.9(3) . . ?
N00T B1 C01A 110.2(3) . . ?
N00S B1 C01A 109.8(3) . . ?
C01N B1 C01A 110.4(3) . . ?
F00X C02H C02F 120.6(5) . . ?
F00X C02H C02A 119.5(6) . . ?
C02F C02H C02A 119.9(5) . . ?
C01T C02I H5 109.5 . . ?
C01T C02I H2 109.5 . . ?
H5 C02I H2 109.5 . . ?
C01T C02I H8 109.5 . . ?
H5 C02I H8 109.5 . . ?
H2 C02I H8 109.5 . . ?
C01Y C02J H4 109.5 . . ?
C01Y C02J H1 109.5 . . ?
H4 C02J H1 109.5 . . ?
C01Y C02J H7 109.5 . . ?
H4 C02J H7 109.5 . . ?
H1 C02J H7 109.5 . . ?
C95 Br2 C94 63.1(5) 2_656 2_656 ?
C95 Br2 C92 37.6(5) 2_656 . ?
C94 Br2 C92 28.9(3) 2_656 . ?
C95 Br2 C96 14.0(5) 2_656 2_656 ?
C94 Br2 C96 75.9(3) 2_656 2_656 ?
C92 Br2 C96 48.5(3) . 2_656 ?
C93 C91 C94 91.6(11) 2_656 2_656 ?
C93 C91 C96 64.0(10) 2_656 . ?
C94 C91 C96 155.6(6) 2_656 . ?
C93 C91 C92 62.0(11) 2_656 . ?
C94 C91 C92 39.8(4) 2_656 . ?
C96 C91 C92 120.4(4) . . ?
C93 C91 C92 19.7(13) 2_656 2_656 ?
C94 C91 C92 96.9(5) 2_656 2_656 ?
C96 C91 C92 60.7(4) . 2_656 ?
C92 C91 C92 59.9(4) . 2_656 ?
C91 C93 C92 93.6(12) 2_656 2_656 ?
C91 C93 C96 91.5(11) 2_656 2_656 ?
C92 C93 C96 153.3(10) 2_656 2_656 ?
C91 C93 C92 152.2(18) 2_656 . ?
C92 C93 C92 81.5(5) 2_656 . ?
C96 C93 C92 81.8(5) 2_656 . ?
C91 C93 C94 64.0(10) 2_656 . ?
C92 C93 C94 39.8(4) 2_656 . ?
C96 C93 C94 155.5(6) 2_656 . ?
C92 C93 C94 120.3(4) . . ?
C91 C93 C93 131.0(16) 2_656 2_656 ?
C92 C93 C93 43.6(4) 2_656 2_656 ?
C96 C93 C93 117.2(7) 2_656 2_656 ?
C92 C93 C93 38.0(3) . 2_656 ?
C94 C93 C93 82.8(4) . 2_656 ?
C91 C93 C95 128.5(14) 2_656 2_656 ?
C92 C93 C95 118.4(6) 2_656 2_656 ?
C96 C93 C95 42.3(3) 2_656 2_656 ?
C92 C93 C95 39.5(3) . 2_656 ?
C94 C93 C95 158.2(5) . 2_656 ?
C93 C93 C95 76.0(4) 2_656 2_656 ?
C94 C92 C93 80.1(7) 2_656 2_656 ?
C94 C92 C95 80.1(7) 2_656 2_656 ?
C93 C92 C95 154.4(9) 2_656 2_656 ?
C94 C92 C93 167.0(10) 2_656 . ?
C93 C92 C93 98.5(5) 2_656 . ?
C95 C92 C93 97.2(5) 2_656 . ?
C94 C92 C91 62.2(6) 2_656 . ?
C93 C92 C91 24.4(4) 2_656 . ?
C95 C92 C91 142.3(5) 2_656 . ?
C93 C92 C91 119.8(4) . . ?
C94 C92 C92 131.5(9) 2_656 2_656 ?
C93 C92 C92 53.0(4) 2_656 2_656 ?
C95 C92 C92 138.7(7) 2_656 2_656 ?
C93 C92 C92 45.5(4) . 2_656 ?
C91 C92 C92 75.3(4) . 2_656 ?
C94 C92 C96 129.9(8) 2_656 2_656 ?
C93 C92 C96 139.9(6) 2_656 2_656 ?
C95 C92 C96 51.4(4) 2_656 2_656 ?
C93 C92 C96 45.8(4) . 2_656 ?
C91 C92 C96 164.2(5) . 2_656 ?
C92 C92 C96 89.3(5) 2_656 2_656 ?
C94 C92 Br2 57.9(6) 2_656 . ?
C93 C92 Br2 137.9(6) 2_656 . ?
C95 C92 Br2 26.2(3) 2_656 . ?
C93 C92 Br2 122.1(4) . . ?
C91 C92 Br2 118.1(4) . . ?
C92 C92 Br2 164.5(6) 2_656 . ?
C96 C92 Br2 76.7(4) 2_656 . ?
C94 C92 C91 158.9(10) 2_656 2_656 ?
C93 C92 C91 97.2(5) 2_656 2_656 ?
C95 C92 C91 95.5(5) 2_656 2_656 ?
C93 C92 C91 8.1(6) . 2_656 ?
C91 C92 C91 120.1(4) . 2_656 ?
C92 C92 C91 44.8(3) 2_656 2_656 ?
C96 C92 C91 44.6(3) 2_656 2_656 ?
Br2 C92 C91 121.3(4) . 2_656 ?
Br2 C95 C92 116.3(7) 2_656 2_656 ?
Br2 C95 C96 156.6(8) 2_656 . ?
C92 C95 C96 81.5(5) 2_656 . ?
Br2 C95 C94 81.9(6) 2_656 . ?
C92 C95 C94 38.6(4) 2_656 . ?
C96 C95 C94 119.0(5) . . ?
Br2 C95 C93 155.7(8) 2_656 2_656 ?
C92 C95 C93 43.3(3) 2_656 2_656 ?
C96 C95 C93 38.2(3) . 2_656 ?
C94 C95 C93 81.3(4) . 2_656 ?
C93 C96 C95 99.5(5) 2_656 . ?
C93 C96 C91 24.5(4) 2_656 . ?
C95 C96 C91 121.1(5) . . ?
C93 C96 C92 52.3(4) 2_656 2_656 ?
C95 C96 C92 47.1(4) . 2_656 ?
C91 C96 C92 74.7(4) . 2_656 ?
C93 C96 Br2 106.7(5) 2_656 2_656 ?
C95 C96 Br2 9.4(3) . 2_656 ?
C91 C96 Br2 129.4(4) . 2_656 ?
C92 C96 Br2 54.7(3) 2_656 2_656 ?
C92 C94 C91 78.1(7) 2_656 2_656 ?
C92 C94 C93 60.1(7) 2_656 . ?
C91 C94 C93 24.3(4) 2_656 . ?
C92 C94 C95 61.3(6) 2_656 . ?
C91 C94 C95 139.3(6) 2_656 . ?
C93 C94 C95 119.3(4) . . ?
C92 C94 Br2 93.2(7) 2_656 2_656 ?
C91 C94 Br2 161.7(9) 2_656 2_656 ?
C93 C94 Br2 153.3(5) . 2_656 ?
C95 C94 Br2 35.0(3) . 2_656 ?
C85 Br1 C86 125.0(10) 2_576 2_576 ?
C85 Br1 C82 83.4(8) 2_576 . ?
C86 Br1 C82 42.9(5) 2_576 . ?
C85 Br1 C84 19.3(8) 2_576 2_576 ?
C86 Br1 C84 107.4(5) 2_576 2_576 ?
C82 Br1 C84 64.8(3) . 2_576 ?
C85 Br1 C81 101.4(8) 2_576 2_576 ?
C86 Br1 C81 24.4(4) 2_576 2_576 ?
C82 Br1 C81 18.5(3) . 2_576 ?
C84 Br1 C81 83.2(3) 2_576 2_576 ?
C81 C83 C84 129.3(11) 2_576 . ?
C81 C83 C82 11.0(9) 2_576 . ?
C84 C83 C82 119.6(5) . . ?
C81 C83 C82 48.8(8) 2_576 2_576 ?
C84 C83 C82 80.6(4) . 2_576 ?
C82 C83 C82 39.1(4) . 2_576 ?
C81 C83 C86 35.0(8) 2_576 2_576 ?
C84 C83 C86 164.3(5) . 2_576 ?
C82 C83 C86 44.8(3) . 2_576 ?
C82 C83 C86 83.7(4) 2_576 2_576 ?
C81 C82 C82 95.1(10) 2_576 2_576 ?
C81 C82 C86 78.9(8) 2_576 2_576 ?
C82 C82 C86 171.0(10) 2_576 2_576 ?
C81 C82 C81 128.3(8) 2_576 . ?
C82 C82 C81 33.2(5) 2_576 . ?
C86 C82 C81 152.1(6) 2_576 . ?
C81 C82 C83 9.5(8) 2_576 . ?
C82 C82 C83 87.0(6) 2_576 . ?
C86 C82 C83 87.6(5) 2_576 . ?
C81 C82 C83 120.1(4) . . ?
C81 C82 C83 148.6(10) 2_576 2_576 ?
C82 C82 C83 53.9(5) 2_576 2_576 ?
C86 C82 C83 131.2(6) 2_576 2_576 ?
C81 C82 C83 20.9(4) . 2_576 ?
C83 C82 C83 140.9(4) . 2_576 ?
C81 C82 Br1 109.8(9) 2_576 . ?
C82 C82 Br1 154.2(8) 2_576 . ?
C86 C82 Br1 30.9(3) 2_576 . ?
C81 C82 Br1 121.6(4) . . ?
C83 C82 Br1 118.4(4) . . ?
C83 C82 Br1 100.7(4) 2_576 . ?
C81 C82 C85 126.2(10) 2_576 2_576 ?
C82 C82 C85 137.3(8) 2_576 2_576 ?
C86 C82 C85 47.5(4) 2_576 2_576 ?
C81 C82 C85 104.7(4) . 2_576 ?
C83 C82 C85 135.1(4) . 2_576 ?
C83 C82 C85 83.8(4) 2_576 2_576 ?
Br1 C82 C85 17.0(2) . 2_576 ?
C81 C82 C84 166.2(11) 2_576 2_576 ?
C82 C82 C84 96.1(7) 2_576 2_576 ?
C86 C82 C84 89.0(5) 2_576 2_576 ?
C81 C82 C84 63.3(4) . 2_576 ?
C83 C82 C84 175.7(5) . 2_576 ?
C83 C82 C84 42.3(2) 2_576 2_576 ?
Br1 C82 C84 58.3(3) . 2_576 ?
C85 C82 C84 41.5(2) 2_576 2_576 ?
C83 C81 C82 159.4(17) 2_576 2_576 ?
C83 C81 C82 110.2(10) 2_576 . ?
C82 C81 C82 51.7(8) 2_576 . ?
C83 C81 C86 129.4(11) 2_576 . ?
C82 C81 C86 68.8(8) 2_576 . ?
C82 C81 C86 120.2(5) . . ?
C83 C81 C84 34.9(8) 2_576 2_576 ?
C82 C81 C84 126.4(10) 2_576 2_576 ?
C82 C81 C84 75.4(4) . 2_576 ?
C86 C81 C84 164.3(5) . 2_576 ?
C83 C81 C81 127.7(12) 2_576 2_576 ?
C82 C81 C81 33.9(6) 2_576 2_576 ?
C82 C81 C81 17.8(3) . 2_576 ?
C86 C81 C81 102.5(5) . 2_576 ?
C84 C81 C81 93.0(5) 2_576 2_576 ?
C83 C81 Br1 146.2(11) 2_576 2_576 ?
C82 C81 Br1 51.7(7) 2_576 2_576 ?
C82 C81 Br1 103.1(4) . 2_576 ?
C86 C81 Br1 17.2(3) . 2_576 ?
C84 C81 Br1 176.3(6) 2_576 2_576 ?
C81 C81 Br1 85.3(4) 2_576 2_576 ?
Br1 C86 C82 106.2(6) 2_576 2_576 ?
Br1 C86 C85 19.0(4) 2_576 . ?
C82 C86 C85 87.9(5) 2_576 . ?
Br1 C86 C81 138.5(6) 2_576 . ?
C82 C86 C81 32.2(4) 2_576 . ?
C85 C86 C81 120.0(5) . . ?
Br1 C86 C83 153.6(6) 2_576 2_576 ?
C82 C86 C83 47.6(4) 2_576 2_576 ?
C85 C86 C83 135.5(4) . 2_576 ?
C81 C86 C83 15.6(4) . 2_576 ?
C83 C84 C85 121.2(5) . . ?
C83 C84 C81 15.8(4) . 2_576 ?
C85 C84 C81 105.5(4) . 2_576 ?
C83 C84 Br1 114.0(4) . 2_576 ?
C85 C84 Br1 7.6(3) . 2_576 ?
C81 C84 Br1 98.2(3) 2_576 2_576 ?
C83 C84 C82 57.1(4) . 2_576 ?
C85 C84 C82 64.2(4) . 2_576 ?
C81 C84 C82 41.3(2) 2_576 2_576 ?
Br1 C84 C82 56.9(3) 2_576 2_576 ?
Br1 C85 C84 153.1(11) 2_576 . ?
Br1 C85 C86 36.0(7) 2_576 . ?
C84 C85 C86 118.9(5) . . ?
Br1 C85 C82 79.7(8) 2_576 2_576 ?
C84 C85 C82 74.4(4) . 2_576 ?
C86 C85 C82 44.6(4) . 2_576 ?

_refine_diff_density_max         2.841
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_aw072820_new_0m
_database_code_depnum_ccdc_archive 'CCDC 2086947'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H33 B Co F25 N6 V'
_chemical_formula_weight         1457.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.801(3)
_cell_length_b                   27.597(2)
_cell_length_c                   17.8997(17)
_cell_angle_alpha                90
_cell_angle_beta                 121.133(2)
_cell_angle_gamma                90
_cell_volume                     12178(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2152
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.62

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             5816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24264
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.108
_diffrn_reflns_theta_max         24.723
_diffrn_reflns_theta_full        24.723
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10341
_reflns_number_gt                7308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+55.1217P] 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         10341
_refine_ls_number_parameters     857
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3090(2) 0.61714(18) 0.3435(3) 0.0303(12) Uani 1 1 d . . . . .
C1 C 0.34249(19) 0.64732(17) 0.0372(3) 0.0340(11) Uani 1 1 d . . . . .
H1A H 0.3350 0.6465 -0.0234 0.041 Uiso 1 1 calc R U . . .
H1B H 0.3811 0.6560 0.0766 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3063(2) 0.68455(17) 0.0448(3) 0.0334(11) Uani 1 1 d . . . . .
H2A H 0.3215 0.7174 0.0505 0.040 Uiso 1 1 calc R U . . .
H2B H 0.2696 0.6838 -0.0082 0.040 Uiso 1 1 calc R U . . .
C3 C 0.27914(19) 0.57970(17) -0.0060(3) 0.0345(11) Uani 1 1 d . . . . .
H3A H 0.2822 0.5659 -0.0543 0.041 Uiso 1 1 calc R U . . .
H3B H 0.2513 0.6056 -0.0301 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2629(2) 0.54073(17) 0.0350(3) 0.0359(11) Uani 1 1 d . . . . .
H4A H 0.2234 0.5346 -0.0014 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2822 0.5102 0.0394 0.043 Uiso 1 1 calc R U . . .
C5 C 0.37656(19) 0.56527(18) 0.0870(3) 0.0349(11) Uani 1 1 d . . . . .
H5A H 0.3881 0.5656 0.0436 0.042 Uiso 1 1 calc R U . . .
H5B H 0.3648 0.5320 0.0901 0.042 Uiso 1 1 calc R U . . .
C6 C 0.42323(19) 0.58081(18) 0.1759(3) 0.0368(11) Uani 1 1 d . . . . .
H6A H 0.4485 0.5534 0.2045 0.044 Uiso 1 1 calc R U . . .
H6B H 0.4435 0.6077 0.1691 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2777(2) 0.71129(16) 0.1405(3) 0.0318(11) Uani 1 1 d . . . . .
C8 C 0.2222(2) 0.71514(17) 0.0992(3) 0.0371(12) Uani 1 1 d . . . . .
C9 C 0.1962(3) 0.7514(2) 0.1177(4) 0.0531(17) Uani 1 1 d . . . . .
C10 C 0.2269(3) 0.7869(2) 0.1768(4) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.2817(3) 0.78522(19) 0.2158(4) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.3064(3) 0.74845(18) 0.1978(3) 0.0505(16) Uani 1 1 d . . . . .
C13 C 0.2580(2) 0.52345(15) 0.1596(3) 0.0325(11) Uani 1 1 d . . . . .
C14 C 0.2939(2) 0.49476(16) 0.2309(3) 0.0352(11) Uani 1 1 d . . . . .
C15 C 0.2759(2) 0.45933(17) 0.2638(3) 0.0416(13) Uani 1 1 d . . . . .
C16 C 0.2215(2) 0.45110(16) 0.2271(3) 0.0433(13) Uani 1 1 d . . . . .
C17 C 0.1847(2) 0.47840(18) 0.1570(3) 0.0443(13) Uani 1 1 d . . . . .
C18 C 0.2036(2) 0.51441(17) 0.1252(3) 0.0372(12) Uani 1 1 d . . . . .
C19 C 0.44476(18) 0.60807(17) 0.3149(3) 0.0335(11) Uani 1 1 d . . . . .
C20 C 0.4685(2) 0.57380(17) 0.3810(3) 0.0366(11) Uani 1 1 d . . . . .
C21 C 0.51185(19) 0.58512(19) 0.4637(3) 0.0388(12) Uani 1 1 d . . . . .
C22 C 0.53266(19) 0.63097(19) 0.4811(3) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.5113(2) 0.66522(18) 0.4168(3) 0.0414(12) Uani 1 1 d . . . . .
C24 C 0.4685(2) 0.65373(17) 0.3348(3) 0.0379(12) Uani 1 1 d . . . . .
C25 C 0.24704(19) 0.59595(15) 0.3073(3) 0.0295(10) Uani 1 1 d . . . . .
C26 C 0.2323(2) 0.55468(16) 0.3348(3) 0.0351(12) Uani 1 1 d . . . . .
C27 C 0.1798(2) 0.53990(17) 0.3018(3) 0.0403(13) Uani 1 1 d . . . . .
C28 C 0.1375(2) 0.56467(16) 0.2357(3) 0.0352(11) Uani 1 1 d . . . . .
C29 C 0.14898(19) 0.60511(15) 0.2037(3) 0.0302(10) Uani 1 1 d . . . . .
C30 C 0.20177(19) 0.61958(14) 0.2399(3) 0.0267(10) Uani 1 1 d . . . . .
C31 C 0.31489(18) 0.67426(16) 0.3801(3) 0.0287(10) Uani 1 1 d . . . . .
C32 C 0.27896(19) 0.70095(16) 0.3929(3) 0.0303(10) Uani 1 1 d . . . . .
C33 C 0.28599(19) 0.74903(16) 0.4177(3) 0.0311(10) Uani 1 1 d . . . . .
C34 C 0.3320(2) 0.77304(16) 0.4336(3) 0.0346(11) Uani 1 1 d . . . . .
C35 C 0.37026(19) 0.74822(18) 0.4245(3) 0.0364(11) Uani 1 1 d . . . . .
C36 C 0.36138(19) 0.70028(17) 0.3997(3) 0.0328(11) Uani 1 1 d . . . . .
C37 C 0.37216(19) 0.57787(16) 0.4972(3) 0.0305(10) Uani 1 1 d . . . . .
C38 C 0.34311(19) 0.59427(17) 0.5354(3) 0.0326(11) Uani 1 1 d . . . . .
H38 H 0.3101 0.6114 0.5010 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3623(2) 0.58565(18) 0.6231(3) 0.0371(12) Uani 1 1 d . . . . .
H39 H 0.3415 0.5962 0.6475 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4110(2) 0.56190(18) 0.6754(3) 0.0417(13) Uani 1 1 d . . . . .
H40 H 0.4242 0.5568 0.7357 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4403(2) 0.54566(18) 0.6384(3) 0.0373(12) Uani 1 1 d . . . . .
H41 H 0.4738 0.5293 0.6735 0.045 Uiso 1 1 calc R U . . .
C42 C 0.42093(18) 0.55317(15) 0.5507(3) 0.0315(11) Uani 1 1 d . . . . .
H42 H 0.4411 0.5413 0.5262 0.038 Uiso 1 1 calc R U . . .
C43 C 0.46530(18) 0.72383(16) 0.6411(3) 0.0291(10) Uani 1 1 d . . . . .
C44 C 0.42468(19) 0.74281(17) 0.6563(3) 0.0319(10) Uani 1 1 d . . . . .
C45 C 0.42742(19) 0.79466(17) 0.6557(3) 0.0335(11) Uani 1 1 d . . . . .
C46 C 0.46886(19) 0.80759(17) 0.6383(3) 0.0327(11) Uani 1 1 d . . . . .
C47 C 0.49308(19) 0.76406(16) 0.6307(3) 0.0315(10) Uani 1 1 d . . . . .
C48 C 0.4753(2) 0.67152(17) 0.6335(3) 0.0373(11) Uani 1 1 d . . . . .
H48A H 0.4632 0.6520 0.6660 0.056 Uiso 1 1 calc R U . . .
H48B H 0.5142 0.6663 0.6577 0.056 Uiso 1 1 calc R U . . .
H48C H 0.4552 0.6619 0.5719 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3852(2) 0.71390(19) 0.6678(3) 0.0406(12) Uani 1 1 d . . . . .
H49A H 0.3543 0.7051 0.6104 0.061 Uiso 1 1 calc R U . . .
H49B H 0.3724 0.7331 0.6997 0.061 Uiso 1 1 calc R U . . .
H49C H 0.4028 0.6844 0.7007 0.061 Uiso 1 1 calc R U . . .
C50 C 0.3914(2) 0.82911(19) 0.6669(4) 0.0438(13) Uani 1 1 d . . . . .
H50A H 0.4103 0.8600 0.6894 0.066 Uiso 1 1 calc R U . . .
H50B H 0.3822 0.8155 0.7081 0.066 Uiso 1 1 calc R U . . .
H50C H 0.3581 0.8344 0.6104 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4832(2) 0.85806(18) 0.6266(4) 0.0454(13) Uani 1 1 d . . . . .
H51A H 0.4610 0.8673 0.5650 0.068 Uiso 1 1 calc R U . . .
H51B H 0.5217 0.8594 0.6448 0.068 Uiso 1 1 calc R U . . .
H51C H 0.4764 0.8805 0.6623 0.068 Uiso 1 1 calc R U . . .
C52 C 0.5368(2) 0.76012(18) 0.6097(3) 0.0367(11) Uani 1 1 d . . . . .
H52A H 0.5580 0.7306 0.6363 0.055 Uiso 1 1 calc R U . . .
H52B H 0.5606 0.7885 0.6328 0.055 Uiso 1 1 calc R U . . .
H52C H 0.5205 0.7586 0.5462 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5012(3) 0.8458(3) 0.3281(4) 0.0559(13) Uani 0.5 1 d D . P A 1
C54 C 0.4527(3) 0.8758(3) 0.2910(5) 0.0559(13) Uani 0.5 1 d D . P A 1
C55 C 0.4205(3) 0.8662(3) 0.1977(5) 0.0559(13) Uani 0.5 1 d D . P A 1
C56 C 0.4486(3) 0.8310(3) 0.1762(4) 0.0559(13) Uani 0.5 1 d D . P A 1
C57 C 0.5000 0.8201(2) 0.2500 0.0559(13) Uani 1 2 d DS T P A 1
C58 C 0.5393(4) 0.8465(4) 0.4259(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C59 C 0.4332(4) 0.9114(4) 0.3331(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C60 C 0.3677(4) 0.8855(4) 0.1310(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C61 C 0.4344(4) 0.8043(4) 0.0973(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C62 C 0.5415(4) 0.7813(3) 0.2815(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C63 C 0.5400(3) 0.9530(3) 0.2829(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C64 C 0.5752(3) 0.9147(3) 0.2837(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C65 C 0.5519(3) 0.8971(3) 0.1951(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C66 C 0.5018(3) 0.9237(3) 0.1391(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C67 C 0.4947(3) 0.9585(3) 0.1937(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C68 C 0.5525(4) 0.9824(3) 0.3596(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C69 C 0.6272(4) 0.8970(4) 0.3588(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C70 C 0.5756(4) 0.8610(4) 0.1625(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C71 C 0.4674(4) 0.9212(4) 0.0425(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C72 C 0.4508(4) 0.9945(4) 0.1645(5) 0.0494(9) Uani 0.5 1 d D . P A 2
Co1 Co 0.5000 0.76688(3) 0.7500 0.0268(2) Uani 1 2 d S T P . .
Co2 Co 0.5000 0.88845(3) 0.2500 0.0390(3) Uani 1 2 d S T P . .
F1 F 0.19098(12) 0.68139(11) 0.04041(19) 0.0440(7) Uani 1 1 d . . . . .
F2 F 0.14228(16) 0.75194(13) 0.0783(3) 0.0741(12) Uani 1 1 d . . . . .
F3 F 0.2025(2) 0.82190(12) 0.1959(3) 0.0906(15) Uani 1 1 d . . . . .
F4 F 0.3118(2) 0.82052(12) 0.2719(2) 0.0982(17) Uani 1 1 d . . . . .
F5 F 0.36072(15) 0.74884(11) 0.2375(2) 0.0717(12) Uani 1 1 d . . . . .
F6 F 0.34731(11) 0.50038(10) 0.26693(17) 0.0400(7) Uani 1 1 d . . . . .
F7 F 0.31187(13) 0.43237(10) 0.3319(2) 0.0508(8) Uani 1 1 d . . . . .
F8 F 0.20367(14) 0.41669(10) 0.2601(2) 0.0582(9) Uani 1 1 d . . . . .
F9 F 0.13123(13) 0.47166(12) 0.1217(2) 0.0606(9) Uani 1 1 d . . . . .
F10 F 0.16576(11) 0.54133(11) 0.05815(17) 0.0459(7) Uani 1 1 d . . . . .
F11 F 0.45070(12) 0.52810(10) 0.36637(18) 0.0485(8) Uani 1 1 d . . . . .
F12 F 0.53404(12) 0.55081(12) 0.52540(18) 0.0534(8) Uani 1 1 d . . . . .
F13 F 0.57462(11) 0.64219(12) 0.56056(17) 0.0498(8) Uani 1 1 d . . . . .
F14 F 0.53197(12) 0.71011(11) 0.4326(2) 0.0534(8) Uani 1 1 d . . . . .
F15 F 0.44901(12) 0.68778(10) 0.27292(19) 0.0521(8) Uani 1 1 d . . . . .
F16 F 0.27040(12) 0.52589(9) 0.39753(17) 0.0478(8) Uani 1 1 d . . . . .
F17 F 0.16896(13) 0.49927(10) 0.3332(2) 0.0596(10) Uani 1 1 d . . . . .
F18 F 0.08594(12) 0.54983(10) 0.20208(19) 0.0494(8) Uani 1 1 d . . . . .
F19 F 0.10824(11) 0.63051(10) 0.13775(17) 0.0390(7) Uani 1 1 d . . . . .
F20 F 0.20961(10) 0.66157(9) 0.20901(16) 0.0343(6) Uani 1 1 d . . . . .
F21 F 0.23316(12) 0.68054(10) 0.38172(18) 0.0416(7) Uani 1 1 d . . . . .
F22 F 0.24824(12) 0.77310(10) 0.42598(18) 0.0426(7) Uani 1 1 d . . . . .
F23 F 0.33918(12) 0.82033(9) 0.45553(18) 0.0441(7) Uani 1 1 d . . . . .
F24 F 0.41502(11) 0.77135(10) 0.4383(2) 0.0489(8) Uani 1 1 d . . . . .
F25 F 0.40139(11) 0.67885(10) 0.39343(18) 0.0428(7) Uani 1 1 d . . . . .
N1 N 0.33155(15) 0.59987(13) 0.0611(2) 0.0309(9) Uani 1 1 d . . . . .
N2 N 0.27694(15) 0.55709(13) 0.1228(2) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.40117(15) 0.59675(14) 0.2301(2) 0.0327(9) Uani 1 1 d . . . . .
N4 N 0.30307(15) 0.67305(13) 0.1220(2) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.31740(14) 0.61770(12) 0.2643(2) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.35425(16) 0.58526(14) 0.4105(2) 0.0339(9) Uani 1 1 d . . . . .
H6 H 0.3719 0.5688 0.3908 0.041 Uiso 1 1 calc R U . . .
V1 V 0.32513(3) 0.61108(2) 0.17915(4) 0.0258(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N6 1.515(6) . ?
B1 N5 1.556(6) . ?
B1 C25 1.659(7) . ?
B1 C31 1.682(6) . ?
C1 N1 1.462(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N4 1.467(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.468(6) . ?
C3 C4 1.506(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.477(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.479(6) . ?
C5 C6 1.521(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.475(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.376(7) . ?
C7 C12 1.382(7) . ?
C7 N4 1.417(6) . ?
C8 F1 1.343(6) . ?
C8 C9 1.388(7) . ?
C9 F2 1.332(7) . ?
C9 C10 1.375(10) . ?
C10 F3 1.341(6) . ?
C10 C11 1.356(10) . ?
C11 F4 1.345(7) . ?
C11 C12 1.371(8) . ?
C12 F5 1.342(7) . ?
C13 C18 1.377(7) . ?
C13 C14 1.400(6) . ?
C13 N2 1.402(6) . ?
C14 F6 1.335(6) . ?
C14 C15 1.373(7) . ?
C15 F7 1.344(5) . ?
C15 C16 1.369(8) . ?
C16 F8 1.353(6) . ?
C16 C17 1.375(7) . ?
C17 F9 1.342(6) . ?
C17 C18 1.389(7) . ?
C18 F10 1.352(5) . ?
C19 C20 1.388(6) . ?
C19 C24 1.389(7) . ?
C19 N3 1.416(6) . ?
C20 F11 1.336(6) . ?
C20 C21 1.392(6) . ?
C21 F12 1.339(5) . ?
C21 C22 1.366(7) . ?
C22 F13 1.342(5) . ?
C22 C23 1.365(7) . ?
C23 F14 1.339(6) . ?
C23 C24 1.381(7) . ?
C24 F15 1.335(5) . ?
C25 C26 1.391(6) . ?
C25 C30 1.398(6) . ?
C26 F16 1.349(5) . ?
C26 C27 1.371(7) . ?
C27 F17 1.361(5) . ?
C27 C28 1.364(7) . ?
C28 F18 1.347(6) . ?
C28 C29 1.370(7) . ?
C29 F19 1.352(5) . ?
C29 C30 1.368(7) . ?
C30 F20 1.352(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.395(7) . ?
C32 F21 1.350(5) . ?
C32 C33 1.380(6) . ?
C33 F22 1.347(5) . ?
C33 C34 1.374(7) . ?
C34 F23 1.348(5) . ?
C34 C35 1.376(7) . ?
C35 F24 1.342(6) . ?
C35 C36 1.377(7) . ?
C36 F25 1.350(5) . ?
C37 N6 1.375(5) . ?
C37 C38 1.400(7) . ?
C37 C42 1.401(6) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.431(6) . ?
C43 C47 1.436(7) . ?
C43 C48 1.492(6) . ?
C43 Co1 2.049(4) . ?
C44 C45 1.433(7) . ?
C44 C49 1.487(7) . ?
C44 Co1 2.049(5) . ?
C45 C46 1.425(7) . ?
C45 C50 1.494(6) . ?
C45 Co1 2.039(4) . ?
C46 C47 1.431(6) . ?
C46 C51 1.498(7) . ?
C46 Co1 2.052(4) . ?
C47 C52 1.493(6) . ?
C47 Co1 2.041(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.454(7) . ?
C53 C58 1.512(7) . ?
C53 C56 1.542(12) 2_655 ?
C53 C57 1.552(6) . ?
C53 Co2 1.814(9) . ?
C53 C61 1.995(12) 2_655 ?
C54 C55 1.456(7) . ?
C54 C59 1.513(7) . ?
C54 Co2 1.884(8) . ?
C55 C56 1.439(7) . ?
C55 C60 1.465(7) . ?
C55 Co2 2.068(8) . ?
C56 C57 1.415(6) . ?
C56 C61 1.452(7) . ?
C56 C62 1.521(13) 2_655 ?
C56 C53 1.542(12) 2_655 ?
C56 Co2 2.104(8) . ?
C57 C56 1.415(6) 2_655 ?
C57 C62 1.483(7) . ?
C57 C62 1.483(7) 2_655 ?
C57 C53 1.552(6) 2_655 ?
C57 Co2 1.887(6) . ?
C58 C61 1.561(14) 2_655 ?
C61 C58 1.561(14) 2_655 ?
C61 C53 1.995(12) 2_655 ?
C61 C62 2.008(13) 2_655 ?
C62 C56 1.521(13) 2_655 ?
C62 C61 2.008(13) 2_655 ?
C63 C67 1.278(12) 2_655 ?
C63 C72 1.419(13) 2_655 ?
C63 C67 1.455(6) . ?
C63 C64 1.458(7) . ?
C63 C68 1.471(7) . ?
C63 C63 1.972(14) 2_655 ?
C63 Co2 2.036(8) . ?
C64 C65 1.451(7) . ?
C64 C69 1.486(7) . ?
C64 Co2 2.056(7) . ?
C65 C66 1.460(7) . ?
C65 C70 1.485(7) . ?
C65 Co2 2.185(8) . ?
C66 C67 1.458(7) . ?
C66 C71 1.484(7) . ?
C66 Co2 2.234(9) . ?
C67 C63 1.278(12) 2_655 ?
C67 C68 1.361(13) 2_655 ?
C67 C72 1.475(7) . ?
C67 C67 1.876(15) 2_655 ?
C67 Co2 2.150(9) . ?
C68 C72 0.513(14) 2_655 ?
C68 C67 1.361(13) 2_655 ?
C72 C68 0.513(14) 2_655 ?
C72 C63 1.419(13) 2_655 ?
Co1 C45 2.039(4) 2_656 ?
Co1 C47 2.041(4) 2_656 ?
Co1 C43 2.049(4) 2_656 ?
Co1 C44 2.049(5) 2_656 ?
Co1 C46 2.052(5) 2_656 ?
Co2 C53 1.814(9) 2_655 ?
Co2 C54 1.884(8) 2_655 ?
Co2 C63 2.036(8) 2_655 ?
Co2 C64 2.056(7) 2_655 ?
Co2 C55 2.068(8) 2_655 ?
Co2 C56 2.104(8) 2_655 ?
N1 V1 2.236(4) . ?
N2 V1 1.928(4) . ?
N3 V1 1.928(4) . ?
N4 V1 1.924(3) . ?
N5 V1 1.660(4) . ?
N6 H6 0.8800 . ?

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
N6 B1 N5 104.6(4) . . ?
N6 B1 C25 114.6(4) . . ?
N5 B1 C25 106.9(3) . . ?
N6 B1 C31 111.3(4) . . ?
N5 B1 C31 108.3(4) . . ?
C25 B1 C31 110.7(4) . . ?
N1 C1 C2 108.6(4) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N4 C2 C1 108.6(3) . . ?
N4 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N4 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 108.6(4) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 108.5(4) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 C6 107.6(4) . . ?
N1 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N3 C6 C5 108.9(4) . . ?
N3 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C12 115.1(4) . . ?
C8 C7 N4 121.9(4) . . ?
C12 C7 N4 122.9(5) . . ?
F1 C8 C7 119.2(4) . . ?
F1 C8 C9 117.5(5) . . ?
C7 C8 C9 123.2(5) . . ?
F2 C9 C10 120.7(5) . . ?
F2 C9 C8 120.4(6) . . ?
C10 C9 C8 118.9(6) . . ?
F3 C10 C11 121.1(7) . . ?
F3 C10 C9 119.7(7) . . ?
C11 C10 C9 119.2(5) . . ?
F4 C11 C10 119.3(6) . . ?
F4 C11 C12 119.9(7) . . ?
C10 C11 C12 120.7(6) . . ?
F5 C12 C11 118.3(5) . . ?
F5 C12 C7 119.1(5) . . ?
C11 C12 C7 122.6(6) . . ?
C18 C13 C14 116.0(5) . . ?
C18 C13 N2 122.6(4) . . ?
C14 C13 N2 121.3(4) . . ?
F6 C14 C15 118.1(4) . . ?
F6 C14 C13 119.9(4) . . ?
C15 C14 C13 122.0(5) . . ?
F7 C15 C16 119.8(5) . . ?
F7 C15 C14 119.9(5) . . ?
C16 C15 C14 120.2(4) . . ?
F8 C16 C15 120.4(5) . . ?
F8 C16 C17 119.7(5) . . ?
C15 C16 C17 119.9(5) . . ?
F9 C17 C16 120.6(5) . . ?
F9 C17 C18 120.2(5) . . ?
C16 C17 C18 119.1(5) . . ?
F10 C18 C13 120.4(4) . . ?
F10 C18 C17 116.8(4) . . ?
C13 C18 C17 122.8(4) . . ?
C20 C19 C24 116.0(4) . . ?
C20 C19 N3 122.5(4) . . ?
C24 C19 N3 121.4(4) . . ?
F11 C20 C19 120.4(4) . . ?
F11 C20 C21 117.6(4) . . ?
C19 C20 C21 122.0(5) . . ?
F12 C21 C22 120.1(4) . . ?
F12 C21 C20 120.1(5) . . ?
C22 C21 C20 119.8(4) . . ?
F13 C22 C23 120.0(5) . . ?
F13 C22 C21 120.3(4) . . ?
C23 C22 C21 119.8(4) . . ?
F14 C23 C22 120.3(4) . . ?
F14 C23 C24 119.5(5) . . ?
C22 C23 C24 120.2(5) . . ?
F15 C24 C23 118.8(5) . . ?
F15 C24 C19 119.1(4) . . ?
C23 C24 C19 122.1(5) . . ?
C26 C25 C30 111.6(4) . . ?
C26 C25 B1 127.9(4) . . ?
C30 C25 B1 120.5(4) . . ?
F16 C26 C27 115.1(4) . . ?
F16 C26 C25 120.8(4) . . ?
C27 C26 C25 124.1(4) . . ?
F17 C27 C28 118.6(5) . . ?
F17 C27 C26 120.3(4) . . ?
C28 C27 C26 121.0(4) . . ?
F18 C28 C27 121.2(4) . . ?
F18 C28 C29 120.6(4) . . ?
C27 C28 C29 118.1(5) . . ?
F19 C29 C30 120.8(4) . . ?
F19 C29 C28 119.9(4) . . ?
C30 C29 C28 119.2(4) . . ?
F20 C30 C29 115.9(4) . . ?
F20 C30 C25 118.3(4) . . ?
C29 C30 C25 125.8(4) . . ?
C32 C31 C36 112.8(4) . . ?
C32 C31 B1 129.1(4) . . ?
C36 C31 B1 118.1(4) . . ?
F21 C32 C33 114.7(4) . . ?
F21 C32 C31 120.7(4) . . ?
C33 C32 C31 124.5(4) . . ?
F22 C33 C34 119.1(4) . . ?
F22 C33 C32 121.1(4) . . ?
C34 C33 C32 119.7(4) . . ?
F23 C34 C33 120.9(4) . . ?
F23 C34 C35 120.4(4) . . ?
C33 C34 C35 118.7(4) . . ?
F24 C35 C34 119.5(4) . . ?
F24 C35 C36 121.1(4) . . ?
C34 C35 C36 119.3(5) . . ?
F25 C36 C35 115.1(4) . . ?
F25 C36 C31 120.2(4) . . ?
C35 C36 C31 124.7(4) . . ?
N6 C37 C38 122.2(4) . . ?
N6 C37 C42 120.1(4) . . ?
C38 C37 C42 117.7(4) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 118.9(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 121.5(5) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 C47 107.9(4) . . ?
C44 C43 C48 126.0(4) . . ?
C47 C43 C48 126.1(4) . . ?
C44 C43 Co1 69.6(3) . . ?
C47 C43 Co1 69.2(3) . . ?
C48 C43 Co1 128.7(3) . . ?
C43 C44 C45 108.0(4) . . ?
C43 C44 C49 126.1(4) . . ?
C45 C44 C49 125.9(4) . . ?
C43 C44 Co1 69.6(3) . . ?
C45 C44 Co1 69.1(3) . . ?
C49 C44 Co1 128.5(3) . . ?
C46 C45 C44 107.9(4) . . ?
C46 C45 C50 125.9(4) . . ?
C44 C45 C50 126.1(5) . . ?
C46 C45 Co1 70.1(3) . . ?
C44 C45 Co1 69.8(3) . . ?
C50 C45 Co1 127.8(3) . . ?
C45 C46 C47 108.4(4) . . ?
C45 C46 C51 125.9(4) . . ?
C47 C46 C51 125.7(4) . . ?
C45 C46 Co1 69.1(3) . . ?
C47 C46 Co1 69.2(3) . . ?
C51 C46 Co1 129.2(4) . . ?
C46 C47 C43 107.8(4) . . ?
C46 C47 C52 127.0(4) . . ?
C43 C47 C52 125.1(4) . . ?
C46 C47 Co1 69.9(3) . . ?
C43 C47 Co1 69.7(3) . . ?
C52 C47 Co1 128.9(3) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 118.1(6) . . ?
C54 C53 C56 146.3(6) . 2_655 ?
C58 C53 C56 85.6(5) . 2_655 ?
C54 C53 C57 106.3(3) . . ?
C58 C53 C57 135.5(5) . . ?
C56 C53 C57 54.4(4) 2_655 . ?
C54 C53 Co2 69.4(4) . . ?
C58 C53 Co2 126.6(7) . . ?
C56 C53 Co2 77.2(4) 2_655 . ?
C57 C53 Co2 67.7(4) . . ?
C54 C53 C61 166.8(6) . 2_655 ?
C58 C53 C61 50.6(5) . 2_655 ?
C56 C53 C61 46.3(4) 2_655 2_655 ?
C57 C53 C61 85.4(4) . 2_655 ?
Co2 C53 C61 121.9(5) . 2_655 ?
C53 C54 C55 108.2(4) . . ?
C53 C54 C59 131.2(6) . . ?
C55 C54 C59 120.6(6) . . ?
C53 C54 Co2 64.3(4) . . ?
C55 C54 Co2 75.3(4) . . ?
C59 C54 Co2 127.1(7) . . ?
C56 C55 C54 108.5(4) . . ?
C56 C55 C60 121.2(6) . . ?
C54 C55 C60 130.3(6) . . ?
C56 C55 Co2 71.2(4) . . ?
C54 C55 Co2 61.8(3) . . ?
C60 C55 Co2 134.6(8) . . ?
C57 C56 C55 110.8(4) . . ?
C57 C56 C61 115.7(5) . . ?
C55 C56 C61 133.5(6) . . ?
C57 C56 C62 60.5(5) . 2_655 ?
C55 C56 C62 117.5(8) . 2_655 ?
C61 C56 C62 85.0(7) . 2_655 ?
C57 C56 C53 63.1(4) . 2_655 ?
C55 C56 C53 120.3(8) . 2_655 ?
C61 C56 C53 83.5(7) . 2_655 ?
C62 C56 C53 109.0(6) 2_655 2_655 ?
C57 C56 Co2 61.2(4) . . ?
C55 C56 Co2 68.5(4) . . ?
C61 C56 Co2 138.3(8) . . ?
C62 C56 Co2 118.6(4) 2_655 . ?
C53 C56 Co2 57.2(4) 2_655 . ?
C56 C57 C56 155.4(9) . 2_655 ?
C56 C57 C62 139.2(5) . . ?
C56 C57 C62 63.3(6) 2_655 . ?
C56 C57 C62 63.3(6) . 2_655 ?
C56 C57 C62 139.2(5) 2_655 2_655 ?
C62 C57 C62 87.5(9) . 2_655 ?
C56 C57 C53 105.6(3) . . ?
C56 C57 C53 62.4(5) 2_655 . ?
C62 C57 C53 110.5(4) . . ?
C62 C57 C53 108.1(5) 2_655 . ?
C56 C57 C53 62.4(5) . 2_655 ?
C56 C57 C53 105.6(3) 2_655 2_655 ?
C62 C57 C53 108.1(5) . 2_655 ?
C62 C57 C53 110.5(4) 2_655 2_655 ?
C53 C57 C53 125.5(8) . 2_655 ?
C56 C57 Co2 77.7(4) . . ?
C56 C57 Co2 77.7(4) 2_655 . ?
C62 C57 Co2 136.2(5) . . ?
C62 C57 Co2 136.2(5) 2_655 . ?
C53 C57 Co2 62.8(4) . . ?
C53 C57 Co2 62.8(4) 2_655 . ?
C53 C58 C61 81.0(5) . 2_655 ?
C56 C61 C58 87.0(8) . 2_655 ?
C56 C61 C53 50.2(5) . 2_655 ?
C58 C61 C53 48.5(4) 2_655 2_655 ?
C56 C61 C62 49.0(5) . 2_655 ?
C58 C61 C62 125.5(6) 2_655 2_655 ?
C53 C61 C62 77.1(4) 2_655 2_655 ?
C57 C62 C56 56.2(4) . 2_655 ?
C57 C62 C61 86.7(4) . 2_655 ?
C56 C62 C61 46.1(4) 2_655 2_655 ?
C67 C63 C72 66.1(5) 2_655 2_655 ?
C67 C63 C67 86.4(7) 2_655 . ?
C72 C63 C67 113.4(7) 2_655 . ?
C67 C63 C64 137.8(8) 2_655 . ?
C72 C63 C64 133.5(7) 2_655 . ?
C67 C63 C64 108.2(3) . . ?
C67 C63 C68 58.9(6) 2_655 . ?
C72 C63 C68 20.4(5) 2_655 . ?
C67 C63 C68 127.8(6) . . ?
C64 C63 C68 123.8(6) . . ?
C67 C63 C63 47.5(5) 2_655 2_655 ?
C72 C63 C63 98.9(6) 2_655 2_655 ?
C67 C63 C63 40.4(4) . 2_655 ?
C64 C63 C63 126.7(4) . 2_655 ?
C68 C63 C63 101.7(6) . 2_655 ?
C67 C63 Co2 77.2(5) 2_655 . ?
C72 C63 Co2 141.4(7) 2_655 . ?
C67 C63 Co2 73.9(5) . . ?
C64 C63 Co2 69.9(3) . . ?
C68 C63 Co2 125.6(7) . . ?
C63 C63 Co2 61.03(19) 2_655 . ?
C65 C64 C63 107.8(3) . . ?
C65 C64 C69 124.0(6) . . ?
C63 C64 C69 128.2(6) . . ?
C65 C64 Co2 74.9(4) . . ?
C63 C64 Co2 68.4(4) . . ?
C69 C64 Co2 124.5(7) . . ?
C64 C65 C66 108.4(3) . . ?
C64 C65 C70 127.4(6) . . ?
C66 C65 C70 124.0(6) . . ?
C64 C65 Co2 65.2(3) . . ?
C66 C65 Co2 72.5(4) . . ?
C70 C65 Co2 131.5(7) . . ?
C67 C66 C65 107.6(3) . . ?
C67 C66 C71 124.8(6) . . ?
C65 C66 C71 127.1(6) . . ?
C67 C66 Co2 67.5(5) . . ?
C65 C66 Co2 68.9(4) . . ?
C71 C66 Co2 135.0(7) . . ?
C63 C67 C68 67.7(6) 2_655 2_655 ?
C63 C67 C63 92.1(7) 2_655 . ?
C68 C67 C63 145.4(7) 2_655 . ?
C63 C67 C66 122.9(9) 2_655 . ?
C68 C67 C66 106.5(7) 2_655 . ?
C63 C67 C66 108.0(3) . . ?
C63 C67 C72 61.6(6) 2_655 . ?
C68 C67 C72 20.4(6) 2_655 . ?
C63 C67 C72 125.3(6) . . ?
C66 C67 C72 126.7(6) . . ?
C63 C67 C67 50.7(5) 2_655 2_655 ?
C68 C67 C67 107.5(8) 2_655 2_655 ?
C63 C67 C67 42.8(4) . 2_655 ?
C66 C67 C67 135.9(4) . 2_655 ?
C72 C67 C67 90.8(6) . 2_655 ?
C63 C67 Co2 67.4(5) 2_655 . ?
C68 C67 Co2 124.5(7) 2_655 . ?
C63 C67 Co2 65.5(4) . . ?
C66 C67 Co2 73.7(5) . . ?
C72 C67 Co2 127.7(8) . . ?
C67 C67 Co2 64.13(18) 2_655 . ?
C72 C68 C67 92.4(17) 2_655 2_655 ?
C72 C68 C63 74.1(16) 2_655 . ?
C67 C68 C63 53.5(6) 2_655 . ?
C68 C72 C63 85.5(16) 2_655 2_655 ?
C68 C72 C67 67.2(16) 2_655 . ?
C63 C72 C67 52.4(6) 2_655 . ?
C45 Co1 C45 135.8(3) 2_656 . ?
C45 Co1 C47 112.61(19) 2_656 . ?
C45 Co1 C47 69.16(18) . . ?
C45 Co1 C47 69.16(19) 2_656 2_656 ?
C45 Co1 C47 112.61(19) . 2_656 ?
C47 Co1 C47 175.6(3) . 2_656 ?
C45 Co1 C43 142.46(19) 2_656 . ?
C45 Co1 C43 69.09(18) . . ?
C47 Co1 C43 41.10(18) . . ?
C47 Co1 C43 135.18(18) 2_656 . ?
C45 Co1 C43 69.09(18) 2_656 2_656 ?
C45 Co1 C43 142.46(19) . 2_656 ?
C47 Co1 C43 135.18(18) . 2_656 ?
C47 Co1 C43 41.10(18) 2_656 2_656 ?
C43 Co1 C43 109.1(3) . 2_656 ?
C45 Co1 C44 176.26(19) 2_656 . ?
C45 Co1 C44 41.05(19) . . ?
C47 Co1 C44 69.03(19) . . ?
C47 Co1 C44 109.45(19) 2_656 . ?
C43 Co1 C44 40.89(18) . . ?
C43 Co1 C44 112.33(18) 2_656 . ?
C45 Co1 C44 41.06(19) 2_656 2_656 ?
C45 Co1 C44 176.3(2) . 2_656 ?
C47 Co1 C44 109.46(19) . 2_656 ?
C47 Co1 C44 69.04(19) 2_656 2_656 ?
C43 Co1 C44 112.32(18) . 2_656 ?
C43 Co1 C44 40.88(18) 2_656 2_656 ?
C44 Co1 C44 142.2(3) . 2_656 ?
C45 Co1 C46 110.22(19) 2_656 . ?
C45 Co1 C46 40.78(19) . . ?
C47 Co1 C46 40.92(18) . . ?
C47 Co1 C46 142.88(19) 2_656 . ?
C43 Co1 C46 68.76(18) . . ?
C43 Co1 C46 175.82(19) 2_656 . ?
C44 Co1 C46 68.64(19) . . ?
C44 Co1 C46 136.01(19) 2_656 . ?
C45 Co1 C46 40.78(19) 2_656 2_656 ?
C45 Co1 C46 110.22(19) . 2_656 ?
C47 Co1 C46 142.88(19) . 2_656 ?
C47 Co1 C46 40.92(18) 2_656 2_656 ?
C43 Co1 C46 175.82(18) . 2_656 ?
C43 Co1 C46 68.77(18) 2_656 2_656 ?
C44 Co1 C46 136.01(19) . 2_656 ?
C44 Co1 C46 68.64(19) 2_656 2_656 ?
C46 Co1 C46 113.6(3) . 2_656 ?
C53 Co2 C53 99.1(4) 2_655 . ?
C53 Co2 C54 46.3(3) 2_655 2_655 ?
C53 Co2 C54 116.8(3) . 2_655 ?
C53 Co2 C54 116.8(3) 2_655 . ?
C53 Co2 C54 46.3(3) . . ?
C54 Co2 C54 158.7(5) 2_655 . ?
C53 Co2 C57 49.6(2) 2_655 . ?
C53 Co2 C57 49.6(2) . . ?
C54 Co2 C57 79.3(2) 2_655 . ?
C54 Co2 C57 79.3(2) . . ?
C63 Co2 C63 57.9(4) . 2_655 ?
C63 Co2 C64 97.4(3) . 2_655 ?
C63 Co2 C64 41.7(2) 2_655 2_655 ?
C63 Co2 C64 41.7(2) . . ?
C63 Co2 C64 97.4(3) 2_655 . ?
C64 Co2 C64 138.7(4) 2_655 . ?
C53 Co2 C55 74.4(3) 2_655 2_655 ?
C53 Co2 C55 83.3(3) . 2_655 ?
C54 Co2 C55 42.9(2) 2_655 2_655 ?
C54 Co2 C55 128.5(2) . 2_655 ?
C57 Co2 C55 72.7(2) . 2_655 ?
C53 Co2 C55 83.3(3) 2_655 . ?
C53 Co2 C55 74.4(3) . . ?
C54 Co2 C55 128.5(2) 2_655 . ?
C54 Co2 C55 42.9(2) . . ?
C57 Co2 C55 72.7(2) . . ?
C55 Co2 C55 145.5(4) 2_655 . ?
C53 Co2 C56 73.8(3) 2_655 2_655 ?
C53 Co2 C56 45.6(3) . 2_655 ?
C54 Co2 C56 71.9(3) 2_655 2_655 ?
C54 Co2 C56 91.8(3) . 2_655 ?
C57 Co2 C56 41.09(19) . 2_655 ?
C55 Co2 C56 40.3(2) 2_655 2_655 ?
C55 Co2 C56 108.4(3) . 2_655 ?
C1 N1 C3 112.7(3) . . ?
C1 N1 C5 112.6(4) . . ?
C3 N1 C5 112.1(4) . . ?
C1 N1 V1 106.8(3) . . ?
C3 N1 V1 105.8(3) . . ?
C5 N1 V1 106.3(3) . . ?
C13 N2 C4 109.8(4) . . ?
C13 N2 V1 128.0(3) . . ?
C4 N2 V1 121.4(3) . . ?
C19 N3 C6 109.0(4) . . ?
C19 N3 V1 128.5(3) . . ?
C6 N3 V1 121.4(3) . . ?
C7 N4 C2 110.5(3) . . ?
C7 N4 V1 127.3(3) . . ?
C2 N4 V1 121.9(3) . . ?
B1 N5 V1 173.0(3) . . ?
C37 N6 B1 130.4(4) . . ?
C37 N6 H6 114.8 . . ?
B1 N6 H6 114.8 . . ?
N5 V1 N4 103.07(16) . . ?
N5 V1 N2 99.41(17) . . ?
N4 V1 N2 117.27(15) . . ?
N5 V1 N3 104.30(17) . . ?
N4 V1 N3 114.56(17) . . ?
N2 V1 N3 115.04(16) . . ?
N5 V1 N1 177.00(16) . . ?
N4 V1 N1 77.66(14) . . ?
N2 V1 N1 77.73(16) . . ?
N3 V1 N1 77.88(15) . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2086949'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H47 B Co F30 N5 O1.50 V'
_chemical_formula_weight         1600.74

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   38.933(17)
_cell_length_b                   11.079(5)
_cell_length_c                   29.911(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.567(6)
_cell_angle_gamma                90
_cell_volume                     12429(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5583
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             6424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.558
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39627
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.086
_diffrn_reflns_theta_max         24.292
_diffrn_reflns_theta_full        24.292
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10018
_reflns_number_gt                6359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1370P)²+194.0941P] 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         10018
_refine_ls_number_parameters     842
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2700
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38628(3) 0.96014(9) 0.68932(3) 0.0290(3) Uani 1 1 d . . . . .
V1 V 0.64903(3) 0.17662(12) 0.57950(4) 0.0284(3) Uani 1 1 d . . . . .
F21 F 0.63842(11) 0.6024(4) 0.68232(14) 0.0337(10) Uani 1 1 d . . . . .
F6 F 0.62707(12) 0.2129(5) 0.68343(16) 0.0440(6) Uani 1 1 d . . . . .
F20 F 0.55086(11) 0.3671(4) 0.54557(15) 0.0365(11) Uani 1 1 d . . . . .
F7 F 0.63270(12) 0.3759(5) 0.75205(16) 0.0440(6) Uani 1 1 d . . . . .
F5 F 0.57151(13) 0.0961(5) 0.63598(17) 0.0523(6) Uani 1 1 d . . . . .
F16 F 0.63987(12) 0.6462(4) 0.53171(15) 0.0410(12) Uani 1 1 d . . . . .
F30 F 0.58885(13) 0.6805(4) 0.60672(15) 0.0407(11) Uani 1 1 d . . . . .
F10 F 0.74392(12) 0.3100(4) 0.67705(16) 0.0440(6) Uani 1 1 d . . . . .
F25 F 0.68730(12) 0.4591(5) 0.56327(17) 0.0439(12) Uani 1 1 d . . . . .
F22 F 0.69671(12) 0.7264(4) 0.71760(16) 0.0465(13) Uani 1 1 d . . . . .
F19 F 0.51104(12) 0.4327(5) 0.46242(17) 0.0518(14) Uani 1 1 d . . . . .
F8 F 0.69583(12) 0.4940(5) 0.78764(16) 0.0440(6) Uani 1 1 d . . . . .
F4 F 0.50184(13) 0.1505(5) 0.61444(17) 0.0523(6) Uani 1 1 d . . . . .
F23 F 0.75228(12) 0.7207(5) 0.67886(19) 0.0542(14) Uani 1 1 d . . . . .
F9 F 0.75026(12) 0.4619(4) 0.74896(16) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.60047(13) 0.4264(4) 0.62740(16) 0.0276(12) Uani 1 1 d . . . . .
F26 F 0.55716(14) 0.3159(5) 0.66943(18) 0.0534(14) Uani 1 1 d . . . . .
F29 F 0.53662(14) 0.7937(5) 0.63212(18) 0.0594(16) Uani 1 1 d . . . . .
F3 F 0.46357(13) 0.1751(5) 0.52391(17) 0.0523(6) Uani 1 1 d . . . . .
F1 F 0.56505(13) 0.0768(5) 0.47654(17) 0.0523(6) Uani 1 1 d . . . . .
F24 F 0.74703(12) 0.5803(5) 0.6015(2) 0.0583(15) Uani 1 1 d . . . . .
F17 F 0.59992(15) 0.7093(5) 0.44922(17) 0.0557(14) Uani 1 1 d . . . . .
F2 F 0.49607(13) 0.1402(5) 0.45529(17) 0.0523(6) Uani 1 1 d . . . . .
F11 F 0.6004(2) 0.2618(7) 0.4711(3) 0.1035(16) Uani 1 1 d . . . . .
F18 F 0.53478(14) 0.6054(5) 0.41245(16) 0.0600(16) Uani 1 1 d . . . . .
N5 N 0.63253(15) 0.3126(6) 0.58355(19) 0.0275(14) Uani 1 1 d . . . . .
N4 N 0.68205(17) 0.1744(6) 0.6407(2) 0.0327(15) Uani 1 1 d . . . . .
N2 N 0.66823(18) 0.1924(6) 0.5255(2) 0.0340(16) Uani 1 1 d . . . . .
F27 F 0.50445(17) 0.4332(7) 0.6939(2) 0.087(2) Uani 1 1 d . . . . .
N3 N 0.60909(17) 0.0678(6) 0.5685(2) 0.0324(15) Uani 1 1 d . . . . .
N1 N 0.67732(19) -0.0045(6) 0.5806(2) 0.0377(17) Uani 1 1 d . . . . .
F28 F 0.49330(16) 0.6734(7) 0.6749(3) 0.092(2) Uani 1 1 d . . . . .
C29 C 0.68444(19) 0.2576(7) 0.6764(2) 0.0263(17) Uani 1 1 d . . . . .
F12 F 0.5912(3) 0.4157(7) 0.4002(3) 0.138(3) Uani 1 1 d . . . . .
C57 C 0.3822(2) 0.9195(7) 0.6210(3) 0.0310(18) Uani 1 1 d . . . . .
C35 C 0.65892(19) 0.5231(7) 0.6193(2) 0.0267(17) Uani 1 1 d . . . . .
C41 C 0.59818(19) 0.5002(7) 0.5436(2) 0.0260(17) Uani 1 1 d . . . . .
F15 F 0.7247(2) 0.3286(7) 0.5087(3) 0.1035(16) Uani 1 1 d . . . . .
C42 C 0.6083(2) 0.5883(7) 0.5167(3) 0.0329(18) Uani 1 1 d . . . . .
C31 C 0.71947(19) 0.4011(8) 0.7322(3) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.66372(18) 0.5948(7) 0.6591(2) 0.0272(17) Uani 1 1 d . . . . .
C33 C 0.6602(2) 0.3575(7) 0.7336(3) 0.0306(18) Uani 1 1 d . . . . .
C34 C 0.65750(18) 0.2781(7) 0.6972(2) 0.0263(17) Uani 1 1 d . . . . .
C46 C 0.56431(19) 0.4523(7) 0.5231(3) 0.0276(17) Uani 1 1 d . . . . .
C40 C 0.6882(2) 0.5231(7) 0.6018(3) 0.0319(18) Uani 1 1 d . . . . .
C32 C 0.6920(2) 0.4183(7) 0.7519(3) 0.0339(19) Uani 1 1 d . . . . .
C67 C 0.38503(19) 0.9997(7) 0.7560(3) 0.0296(18) Uani 1 1 d . . . . .
C66 C 0.3542(2) 1.0495(7) 0.7223(2) 0.0293(17) Uani 1 1 d . . . . .
C63 C 0.4159(2) 1.0518(8) 0.7466(3) 0.0362(19) Uani 1 1 d . . . . .
C37 C 0.6942(2) 0.6591(7) 0.6788(3) 0.0343(19) Uani 1 1 d . . . . .
C23 C 0.5718(2) 0.0955(7) 0.5572(3) 0.0339(19) Uani 1 1 d . . . . .
C43 C 0.5883(2) 0.6236(8) 0.4735(3) 0.040(2) Uani 1 1 d . . . . .
C47 C 0.57451(18) 0.4931(7) 0.6359(3) 0.0300(18) Uani 1 1 d . . . . .
C30 C 0.71627(19) 0.3237(8) 0.6958(3) 0.0317(18) Uani 1 1 d . . . . .
C45 C 0.5430(2) 0.4859(7) 0.4800(3) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.7220(2) 0.6561(8) 0.6596(3) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.5515(2) 0.4328(9) 0.6590(3) 0.042(2) Uani 1 1 d . . . . .
C39 C 0.7196(2) 0.5868(8) 0.6211(3) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.5540(2) 0.1115(7) 0.5906(3) 0.0346(19) Uani 1 1 d . . . . .
C53 C 0.4159(2) 0.8795(8) 0.6506(3) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.5181(2) 0.1383(8) 0.5805(3) 0.040(2) Uani 1 1 d . . . . .
C56 C 0.3551(2) 0.8594(8) 0.6369(3) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.5510(2) 0.1029(8) 0.5115(3) 0.038(2) Uani 1 1 d . . . . .
C52 C 0.5680(2) 0.6151(7) 0.6273(3) 0.0339(19) Uani 1 1 d . . . . .
C13 C 0.6527(2) -0.0956(8) 0.5896(3) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.6541 -0.0978 0.6231 0.053 Uiso 1 1 calc R U . . .
H01B H 0.6592 -0.1763 0.5802 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5404(2) 0.6740(9) 0.6395(3) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.4990(2) 0.1505(8) 0.5350(3) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.7110(2) -0.0017(8) 0.6188(3) 0.044(2) Uani 1 1 d . . . . .
H01C H 0.7300 0.0385 0.6081 0.053 Uiso 1 1 calc R U . . .
H01D H 0.7188 -0.0850 0.6284 0.053 Uiso 1 1 calc R U . . .
C64 C 0.4047(2) 1.1314(8) 0.7082(3) 0.041(2) Uani 1 1 d . . . . .
C27 C 0.5152(2) 0.1316(8) 0.5003(3) 0.046(2) Uani 1 1 d . . . . .
C71 C 0.3164(2) 1.0238(9) 0.7206(3) 0.043(2) Uani 1 1 d . . . . .
H02A H 0.3077 1.0845 0.7388 0.064 Uiso 1 1 calc R U . . .
H02B H 0.3146 0.9435 0.7335 0.064 Uiso 1 1 calc R U . . .
H65 H 0.3018 1.0265 0.6883 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5548(2) 0.5710(8) 0.4549(3) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.7042(2) 0.0661(7) 0.6589(3) 0.038(2) Uani 1 1 d . . . . .
H02D H 0.6915 0.0137 0.6761 0.046 Uiso 1 1 calc R U . . .
H02E H 0.7271 0.0913 0.6804 0.046 Uiso 1 1 calc R U . . .
C62 C 0.3771(3) 1.0030(8) 0.5814(3) 0.046(2) Uani 1 1 d . . . . .
H02F H 0.3762 0.9569 0.5531 0.068 Uiso 1 1 calc R U . . .
H02G H 0.3970 1.0602 0.5872 0.068 Uiso 1 1 calc R U . . .
H02H H 0.3547 1.0472 0.5774 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4086(3) 0.7974(8) 0.6836(3) 0.048(2) Uani 1 1 d . . . . .
C55 C 0.3713(3) 0.7845(8) 0.6750(3) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.3668(2) 1.1301(7) 0.6928(3) 0.037(2) Uani 1 1 d . . . . .
C72 C 0.3827(2) 0.9149(8) 0.7933(3) 0.040(2) Uani 1 1 d . . . . .
H02I H 0.4047 0.8670 0.8025 0.060 Uiso 1 1 calc R U . . .
H02J H 0.3623 0.8610 0.7819 0.060 Uiso 1 1 calc R U . . .
H02K H 0.3798 0.9605 0.8201 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6636(3) 0.2847(9) 0.4929(3) 0.0605(18) Uani 1 1 d . . . . .
C14 C 0.6144(2) -0.0631(7) 0.5616(3) 0.044(2) Uani 1 1 d . . . . .
H02L H 0.6112 -0.0804 0.5282 0.053 Uiso 1 1 calc R U . . .
H02M H 0.5969 -0.1114 0.5725 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6846(3) -0.0193(8) 0.5357(3) 0.052(3) Uani 1 1 d . . . . .
H02N H 0.6630 -0.0489 0.5126 0.062 Uiso 1 1 calc R U . . .
H02O H 0.7040 -0.0789 0.5381 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6275(3) 0.3114(9) 0.4639(3) 0.0605(18) Uani 1 1 d . . . . .
F13 F 0.6459(3) 0.5267(7) 0.3808(3) 0.138(3) Uani 1 1 d . . . . .
C12 C 0.6955(3) 0.1017(8) 0.5211(3) 0.051(3) Uani 1 1 d . . . . .
H02P H 0.7192 0.1247 0.5411 0.061 Uiso 1 1 calc R U . . .
H02Q H 0.6969 0.0979 0.4885 0.061 Uiso 1 1 calc R U . . .
C50 C 0.5195(2) 0.6116(12) 0.6623(3) 0.056(3) Uani 1 1 d . . . . .
B1 B 0.6219(2) 0.4436(8) 0.5940(3) 0.0260(19) Uani 1 1 d . . . . .
C49 C 0.5253(2) 0.4941(11) 0.6717(3) 0.053(3) Uani 1 1 d . . . . .
C68 C 0.4540(2) 1.0284(11) 0.7742(3) 0.056(3) Uani 1 1 d . . . . .
H02R H 0.4626 1.0964 0.7952 0.084 Uiso 1 1 calc R U . . .
H02S H 0.4691 1.0193 0.7529 0.084 Uiso 1 1 calc R U . . .
H02T H 0.4550 0.9542 0.7924 0.084 Uiso 1 1 calc R U . . .
C70 C 0.3437(3) 1.2038(8) 0.6546(3) 0.057(3) Uani 1 1 d . . . . .
H02U H 0.3369 1.2788 0.6674 0.085 Uiso 1 1 calc R U . . .
H02V H 0.3222 1.1579 0.6395 0.085 Uiso 1 1 calc R U . . .
H02W H 0.3568 1.2230 0.6317 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3148(2) 0.8730(12) 0.6152(3) 0.070(4) Uani 1 1 d . . . . .
H59 H 0.3094 0.9571 0.6058 0.105 Uiso 1 1 calc R U . . .
H54 H 0.3020 0.8503 0.6381 0.105 Uiso 1 1 calc R U . . .
H64 H 0.3074 0.8205 0.5880 0.105 Uiso 1 1 calc R U . . .
C58 C 0.4514(2) 0.9164(12) 0.6453(3) 0.065(3) Uani 1 1 d . . . . .
H58 H 0.4698 0.8993 0.6741 0.098 Uiso 1 1 calc R U . . .
H53 H 0.4511 1.0031 0.6386 0.098 Uiso 1 1 calc R U . . .
H63 H 0.4565 0.8712 0.6197 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6914(3) 0.3455(9) 0.4818(3) 0.0605(18) Uani 1 1 d . . . . .
C69 C 0.4287(3) 1.2100(10) 0.6885(4) 0.074(4) Uani 1 1 d . . . . .
H57 H 0.4165 1.2312 0.6564 0.111 Uiso 1 1 calc R U . . .
H52 H 0.4507 1.1660 0.6893 0.111 Uiso 1 1 calc R U . . .
H62 H 0.4345 1.2837 0.7071 0.111 Uiso 1 1 calc R U . . .
F14 F 0.7141(2) 0.4821(7) 0.4357(3) 0.1035(16) Uani 1 1 d . . . . .
C59 C 0.4352(4) 0.7289(12) 0.7208(4) 0.090(5) Uani 1 1 d . . . . .
H56 H 0.4261 0.7205 0.7482 0.134 Uiso 1 1 calc R U . . .
H51 H 0.4579 0.7730 0.7293 0.134 Uiso 1 1 calc R U . . .
H61 H 0.4390 0.6487 0.7092 0.134 Uiso 1 1 calc R U . . .
C21 C 0.6248(5) 0.3950(12) 0.4279(5) 0.096(3) Uani 1 1 d . . . . .
C60 C 0.3512(4) 0.7023(10) 0.6996(4) 0.085(4) Uani 1 1 d . . . . .
H55 H 0.3460 0.6257 0.6827 0.127 Uiso 1 1 calc R U . . .
H50 H 0.3289 0.7410 0.7007 0.127 Uiso 1 1 calc R U . . .
H60 H 0.3659 0.6870 0.7312 0.127 Uiso 1 1 calc R U . . .
C20 C 0.6517(5) 0.4485(11) 0.4179(5) 0.096(3) Uani 1 1 d . . . . .
C19 C 0.6858(5) 0.4277(12) 0.4455(5) 0.096(3) Uani 1 1 d . . . . .
O1 O 0.7500 0.7500 0.5000 0.284(16) Uiso 1 2 d DS . P . .
C1 C 0.8107(3) 0.792(3) 0.5334(10) 0.221(12) Uiso 1 1 d D . . . .
C2 C 0.7825(9) 0.715(6) 0.5450(16) 0.29(3) Uiso 0.5 1 d D . P . .
C3 C 0.7234(11) 0.650(6) 0.513(3) 0.29(3) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C54 2.028(8) . ?
Co1 C56 2.039(8) . ?
Co1 C55 2.044(9) . ?
Co1 C66 2.045(8) . ?
Co1 C65 2.043(8) . ?
Co1 C53 2.046(8) . ?
Co1 C67 2.054(7) . ?
Co1 C64 2.054(9) . ?
Co1 C57 2.055(7) . ?
Co1 C63 2.058(8) . ?
V1 N5 1.655(7) . ?
V1 N3 1.925(7) . ?
V1 N4 1.934(6) . ?
V1 N2 1.962(6) . ?
V1 N1 2.285(7) . ?
F21 C36 1.351(9) . ?
F6 C34 1.354(8) . ?
F20 C46 1.344(9) . ?
F7 C33 1.348(9) . ?
F5 C24 1.355(9) . ?
F16 C42 1.353(9) . ?
F30 C52 1.355(9) . ?
F10 C30 1.348(9) . ?
F25 C40 1.346(9) . ?
F22 C37 1.360(9) . ?
F19 C45 1.348(9) . ?
F8 C32 1.336(9) . ?
F4 C25 1.340(10) . ?
F23 C38 1.367(9) . ?
F9 C31 1.349(9) . ?
O2 C47 1.331(9) . ?
O2 B1 1.476(10) . ?
F26 C48 1.336(11) . ?
F29 C51 1.346(11) . ?
F3 C26 1.356(10) . ?
F1 C28 1.336(10) . ?
F24 C39 1.353(9) . ?
F17 C43 1.346(10) . ?
F2 C27 1.357(9) . ?
F11 C22 1.258(13) . ?
F18 C44 1.354(9) . ?
N5 B1 1.564(11) . ?
N4 C29 1.397(10) . ?
N4 C16 1.493(10) . ?
N2 C17 1.390(11) . ?
N2 C12 1.494(10) . ?
F27 C49 1.358(12) . ?
N3 C23 1.433(10) . ?
N3 C14 1.488(10) . ?
N1 C11 1.453(11) . ?
N1 C13 1.466(12) . ?
N1 C15 1.489(10) . ?
F28 C50 1.362(11) . ?
C29 C34 1.374(11) . ?
C29 C30 1.421(11) . ?
F12 C21 1.367(18) . ?
C57 C56 1.431(12) . ?
C57 C53 1.442(11) . ?
C57 C62 1.475(11) . ?
C35 C40 1.377(11) . ?
C35 C36 1.401(10) . ?
C35 B1 1.685(11) . ?
C41 C42 1.387(11) . ?
C41 C46 1.401(10) . ?
C41 B1 1.665(10) . ?
F15 C18 1.344(13) . ?
C42 C43 1.374(11) . ?
C31 C32 1.368(11) . ?
C31 C30 1.365(11) . ?
C36 C37 1.374(11) . ?
C33 C34 1.380(11) . ?
C33 C32 1.385(11) . ?
C46 C45 1.384(11) . ?
C40 C39 1.395(11) . ?
C67 C63 1.427(11) . ?
C67 C66 1.454(10) . ?
C67 C72 1.480(11) . ?
C66 C65 1.432(12) . ?
C66 C71 1.485(11) . ?
C63 C64 1.420(12) . ?
C63 C68 1.515(11) . ?
C37 C38 1.356(12) . ?
C23 C24 1.373(12) . ?
C23 C28 1.393(11) . ?
C43 C44 1.402(12) . ?
C47 C52 1.386(12) . ?
C47 C48 1.434(12) . ?
C45 C44 1.359(12) . ?
C38 C39 1.367(12) . ?
C48 C49 1.363(13) . ?
C24 C25 1.380(12) . ?
C53 C54 1.426(12) . ?
C53 C58 1.489(12) . ?
C25 C26 1.372(12) . ?
C56 C55 1.414(13) . ?
C56 C61 1.534(13) . ?
C28 C27 1.381(12) . ?
C52 C51 1.385(12) . ?
C13 C14 1.542(12) . ?
C13 H01A 0.9900 . ?
C13 H01B 0.9900 . ?
C51 C50 1.379(15) . ?
C26 C27 1.365(13) . ?
C15 C16 1.496(12) . ?
C15 H01C 0.9900 . ?
C15 H01D 0.9900 . ?
C64 C65 1.422(12) . ?
C64 C69 1.509(13) . ?
C71 H02A 0.9800 . ?
C71 H02B 0.9800 . ?
C71 H65 0.9800 . ?
C16 H02D 0.9900 . ?
C16 H02E 0.9900 . ?
C62 H02F 0.9800 . ?
C62 H02G 0.9800 . ?
C62 H02H 0.9800 . ?
C54 C55 1.414(14) . ?
C54 C59 1.507(13) . ?
C55 C60 1.512(14) . ?
C65 C70 1.495(12) . ?
C72 H02I 0.9800 . ?
C72 H02J 0.9800 . ?
C72 H02K 0.9800 . ?
C17 C18 1.390(16) . ?
C17 C22 1.469(16) . ?
C14 H02L 0.9900 . ?
C14 H02M 0.9900 . ?
C11 C12 1.508(14) . ?
C11 H02N 0.9900 . ?
C11 H02O 0.9900 . ?
C22 C21 1.401(14) . ?
F13 C20 1.379(13) . ?
C12 H02P 0.9900 . ?
C12 H02Q 0.9900 . ?
C50 C49 1.339(15) . ?
C68 H02R 0.9800 . ?
C68 H02S 0.9800 . ?
C68 H02T 0.9800 . ?
C70 H02U 0.9800 . ?
C70 H02V 0.9800 . ?
C70 H02W 0.9800 . ?
C61 H59 0.9800 . ?
C61 H54 0.9800 . ?
C61 H64 0.9800 . ?
C58 H58 0.9800 . ?
C58 H53 0.9800 . ?
C58 H63 0.9800 . ?
C18 C19 1.390(14) . ?
C69 H57 0.9800 . ?
C69 H52 0.9800 . ?
C69 H62 0.9800 . ?
F14 C19 1.354(17) . ?
C59 H56 0.9800 . ?
C59 H51 0.9800 . ?
C59 H61 0.9800 . ?
C21 C20 1.31(2) . ?
C60 H55 0.9800 . ?
C60 H50 0.9800 . ?
C60 H60 0.9800 . ?
C20 C19 1.38(2) . ?
O1 C2 1.63(3) 7_666 ?
O1 C2 1.63(3) . ?
O1 C3 1.63(3) 7_666 ?
O1 C3 1.63(3) . ?
C1 C2 1.503(10) . ?
C1 C3 1.76(6) 7_666 ?
C3 C1 1.76(6) 7_666 ?

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
C54 Co1 C56 68.2(4) . . ?
C54 Co1 C55 40.6(4) . . ?
C56 Co1 C55 40.5(4) . . ?
C54 Co1 C66 143.3(3) . . ?
C56 Co1 C66 108.7(3) . . ?
C55 Co1 C66 112.6(4) . . ?
C54 Co1 C65 175.4(4) . . ?
C56 Co1 C65 113.0(3) . . ?
C55 Co1 C65 143.1(4) . . ?
C66 Co1 C65 41.0(3) . . ?
C54 Co1 C53 41.0(3) . . ?
C56 Co1 C53 68.6(3) . . ?
C55 Co1 C53 68.8(4) . . ?
C66 Co1 C53 174.5(3) . . ?
C65 Co1 C53 134.8(4) . . ?
C54 Co1 C67 113.2(3) . . ?
C56 Co1 C67 134.3(3) . . ?
C55 Co1 C67 109.1(3) . . ?
C66 Co1 C67 41.5(3) . . ?
C65 Co1 C67 69.4(3) . . ?
C53 Co1 C67 143.7(3) . . ?
C54 Co1 C64 136.0(4) . . ?
C56 Co1 C64 144.0(4) . . ?
C55 Co1 C64 175.3(4) . . ?
C66 Co1 C64 68.5(3) . . ?
C65 Co1 C64 40.6(3) . . ?
C53 Co1 C64 110.6(3) . . ?
C67 Co1 C64 68.4(3) . . ?
C54 Co1 C57 69.1(3) . . ?
C56 Co1 C57 40.9(3) . . ?
C55 Co1 C57 68.9(3) . . ?
C66 Co1 C57 133.7(3) . . ?
C65 Co1 C57 108.8(3) . . ?
C53 Co1 C57 41.2(3) . . ?
C67 Co1 C57 174.4(3) . . ?
C64 Co1 C57 113.9(3) . . ?
C54 Co1 C63 110.6(4) . . ?
C56 Co1 C63 174.5(4) . . ?
C55 Co1 C63 135.2(4) . . ?
C66 Co1 C63 68.8(3) . . ?
C65 Co1 C63 68.6(3) . . ?
C53 Co1 C63 114.3(3) . . ?
C67 Co1 C63 40.6(3) . . ?
C64 Co1 C63 40.4(3) . . ?
C57 Co1 C63 144.3(3) . . ?
N5 V1 N3 105.7(3) . . ?
N5 V1 N4 96.6(3) . . ?
N3 V1 N4 117.0(3) . . ?
N5 V1 N2 102.7(3) . . ?
N3 V1 N2 112.6(3) . . ?
N4 V1 N2 118.5(3) . . ?
N5 V1 N1 173.4(3) . . ?
N3 V1 N1 79.4(3) . . ?
N4 V1 N1 77.3(2) . . ?
N2 V1 N1 78.6(3) . . ?
C47 O2 B1 130.8(6) . . ?
B1 N5 V1 171.3(5) . . ?
C29 N4 C16 109.8(6) . . ?
C29 N4 V1 127.4(5) . . ?
C16 N4 V1 121.8(5) . . ?
C17 N2 C12 113.3(7) . . ?
C17 N2 V1 129.4(5) . . ?
C12 N2 V1 116.7(5) . . ?
C23 N3 C14 110.2(6) . . ?
C23 N3 V1 128.8(5) . . ?
C14 N3 V1 119.9(5) . . ?
C11 N1 C13 113.0(7) . . ?
C11 N1 C15 111.2(7) . . ?
C13 N1 C15 111.0(6) . . ?
C11 N1 V1 107.4(5) . . ?
C13 N1 V1 105.7(5) . . ?
C15 N1 V1 108.3(5) . . ?
C34 C29 N4 123.6(7) . . ?
C34 C29 C30 114.8(7) . . ?
N4 C29 C30 121.5(7) . . ?
C56 C57 C53 106.6(7) . . ?
C56 C57 C62 127.3(8) . . ?
C53 C57 C62 126.1(7) . . ?
C56 C57 Co1 68.9(4) . . ?
C53 C57 Co1 69.1(4) . . ?
C62 C57 Co1 128.3(6) . . ?
C40 C35 C36 112.8(7) . . ?
C40 C35 B1 121.6(7) . . ?
C36 C35 B1 125.6(7) . . ?
C42 C41 C46 113.1(6) . . ?
C42 C41 B1 128.0(6) . . ?
C46 C41 B1 118.9(6) . . ?
F16 C42 C43 114.3(7) . . ?
F16 C42 C41 121.1(6) . . ?
C43 C42 C41 124.7(7) . . ?
F9 C31 C32 119.3(7) . . ?
F9 C31 C30 119.5(7) . . ?
C32 C31 C30 121.2(7) . . ?
F21 C36 C37 114.3(7) . . ?
F21 C36 C35 121.5(6) . . ?
C37 C36 C35 124.2(7) . . ?
F7 C33 C34 121.2(7) . . ?
F7 C33 C32 119.1(7) . . ?
C34 C33 C32 119.6(7) . . ?
F6 C34 C29 119.1(7) . . ?
F6 C34 C33 117.2(7) . . ?
C29 C34 C33 123.7(7) . . ?
F20 C46 C45 116.0(6) . . ?
F20 C46 C41 119.6(6) . . ?
C45 C46 C41 124.4(7) . . ?
F25 C40 C35 119.5(7) . . ?
F25 C40 C39 116.1(7) . . ?
C35 C40 C39 124.4(7) . . ?
F8 C32 C31 120.0(7) . . ?
F8 C32 C33 121.3(7) . . ?
C31 C32 C33 118.7(7) . . ?
C63 C67 C66 107.1(7) . . ?
C63 C67 C72 129.0(7) . . ?
C66 C67 C72 123.8(7) . . ?
C63 C67 Co1 69.8(4) . . ?
C66 C67 Co1 68.9(4) . . ?
C72 C67 Co1 128.2(6) . . ?
C65 C66 C67 107.8(7) . . ?
C65 C66 C71 126.8(7) . . ?
C67 C66 C71 125.4(7) . . ?
C65 C66 Co1 69.4(5) . . ?
C67 C66 Co1 69.6(4) . . ?
C71 C66 Co1 128.2(6) . . ?
C64 C63 C67 108.5(7) . . ?
C64 C63 C68 126.2(8) . . ?
C67 C63 C68 125.3(8) . . ?
C64 C63 Co1 69.6(5) . . ?
C67 C63 Co1 69.5(4) . . ?
C68 C63 Co1 128.1(6) . . ?
C38 C37 F22 119.4(7) . . ?
C38 C37 C36 120.1(8) . . ?
F22 C37 C36 120.5(7) . . ?
C24 C23 C28 115.7(8) . . ?
C24 C23 N3 122.2(7) . . ?
C28 C23 N3 122.1(8) . . ?
F17 C43 C42 121.5(7) . . ?
F17 C43 C44 119.4(7) . . ?
C42 C43 C44 119.1(8) . . ?
O2 C47 C52 128.2(7) . . ?
O2 C47 C48 115.9(7) . . ?
C52 C47 C48 115.9(7) . . ?
F10 C30 C31 119.3(7) . . ?
F10 C30 C29 118.6(7) . . ?
C31 C30 C29 122.0(7) . . ?
F19 C45 C44 120.1(7) . . ?
F19 C45 C46 120.4(8) . . ?
C44 C45 C46 119.5(7) . . ?
C37 C38 F23 120.4(8) . . ?
C37 C38 C39 119.2(7) . . ?
F23 C38 C39 120.4(8) . . ?
F26 C48 C49 120.4(9) . . ?
F26 C48 C47 118.7(7) . . ?
C49 C48 C47 120.9(9) . . ?
F24 C39 C38 120.8(7) . . ?
F24 C39 C40 120.0(8) . . ?
C38 C39 C40 119.2(7) . . ?
F5 C24 C23 119.7(7) . . ?
F5 C24 C25 117.1(8) . . ?
C23 C24 C25 123.2(7) . . ?
C54 C53 C57 107.6(7) . . ?
C54 C53 C58 127.7(8) . . ?
C57 C53 C58 124.6(8) . . ?
C54 C53 Co1 68.9(4) . . ?
C57 C53 Co1 69.8(4) . . ?
C58 C53 Co1 128.3(7) . . ?
F4 C25 C26 120.1(8) . . ?
F4 C25 C24 120.8(7) . . ?
C26 C25 C24 119.2(8) . . ?
C55 C56 C57 109.3(8) . . ?
C55 C56 C61 125.6(9) . . ?
C57 C56 C61 125.1(9) . . ?
C55 C56 Co1 70.0(5) . . ?
C57 C56 Co1 70.2(4) . . ?
C61 C56 Co1 126.9(6) . . ?
F1 C28 C27 117.5(7) . . ?
F1 C28 C23 120.2(8) . . ?
C27 C28 C23 122.3(8) . . ?
F30 C52 C47 120.2(7) . . ?
F30 C52 C51 118.0(8) . . ?
C47 C52 C51 121.8(8) . . ?
N1 C13 C14 108.9(7) . . ?
N1 C13 H01A 109.9 . . ?
C14 C13 H01A 109.9 . . ?
N1 C13 H01B 109.9 . . ?
C14 C13 H01B 109.9 . . ?
H01A C13 H01B 108.3 . . ?
F29 C51 C50 121.4(9) . . ?
F29 C51 C52 118.6(9) . . ?
C50 C51 C52 119.7(9) . . ?
F3 C26 C27 119.4(7) . . ?
F3 C26 C25 120.5(9) . . ?
C27 C26 C25 120.0(8) . . ?
N1 C15 C16 108.5(7) . . ?
N1 C15 H01C 110.0 . . ?
C16 C15 H01C 110.0 . . ?
N1 C15 H01D 110.0 . . ?
C16 C15 H01D 110.0 . . ?
H01C C15 H01D 108.4 . . ?
C63 C64 C65 108.9(7) . . ?
C63 C64 C69 125.8(9) . . ?
C65 C64 C69 125.2(9) . . ?
C63 C64 Co1 70.0(5) . . ?
C65 C64 Co1 69.3(5) . . ?
C69 C64 Co1 129.2(7) . . ?
F2 C27 C26 120.1(8) . . ?
F2 C27 C28 120.3(9) . . ?
C26 C27 C28 119.6(7) . . ?
C66 C71 H02A 109.5 . . ?
C66 C71 H02B 109.5 . . ?
H02A C71 H02B 109.5 . . ?
C66 C71 H65 109.5 . . ?
H02A C71 H65 109.5 . . ?
H02B C71 H65 109.5 . . ?
F18 C44 C45 121.3(7) . . ?
F18 C44 C43 119.6(8) . . ?
C45 C44 C43 119.1(7) . . ?
N4 C16 C15 108.7(6) . . ?
N4 C16 H02D 110.0 . . ?
C15 C16 H02D 110.0 . . ?
N4 C16 H02E 110.0 . . ?
C15 C16 H02E 110.0 . . ?
H02D C16 H02E 108.3 . . ?
C57 C62 H02F 109.5 . . ?
C57 C62 H02G 109.5 . . ?
H02F C62 H02G 109.5 . . ?
C57 C62 H02H 109.5 . . ?
H02F C62 H02H 109.5 . . ?
H02G C62 H02H 109.5 . . ?
C55 C54 C53 108.9(8) . . ?
C55 C54 C59 123.7(9) . . ?
C53 C54 C59 127.4(10) . . ?
C55 C54 Co1 70.3(5) . . ?
C53 C54 Co1 70.2(5) . . ?
C59 C54 Co1 127.7(7) . . ?
C54 C55 C56 107.6(8) . . ?
C54 C55 C60 127.7(10) . . ?
C56 C55 C60 124.7(11) . . ?
C54 C55 Co1 69.1(5) . . ?
C56 C55 Co1 69.5(5) . . ?
C60 C55 Co1 128.8(7) . . ?
C64 C65 C66 107.8(7) . . ?
C64 C65 C70 127.0(9) . . ?
C66 C65 C70 125.1(8) . . ?
C64 C65 Co1 70.1(5) . . ?
C66 C65 Co1 69.6(4) . . ?
C70 C65 Co1 128.3(6) . . ?
C67 C72 H02I 109.5 . . ?
C67 C72 H02J 109.5 . . ?
H02I C72 H02J 109.5 . . ?
C67 C72 H02K 109.5 . . ?
H02I C72 H02K 109.5 . . ?
H02J C72 H02K 109.5 . . ?
N2 C17 C18 124.0(10) . . ?
N2 C17 C22 119.1(10) . . ?
C18 C17 C22 116.4(8) . . ?
N3 C14 C13 107.5(6) . . ?
N3 C14 H02L 110.2 . . ?
C13 C14 H02L 110.2 . . ?
N3 C14 H02M 110.2 . . ?
C13 C14 H02M 110.2 . . ?
H02L C14 H02M 108.5 . . ?
N1 C11 C12 108.0(7) . . ?
N1 C11 H02N 110.1 . . ?
C12 C11 H02N 110.1 . . ?
N1 C11 H02O 110.1 . . ?
C12 C11 H02O 110.1 . . ?
H02N C11 H02O 108.4 . . ?
F11 C22 C21 121.8(12) . . ?
F11 C22 C17 121.5(9) . . ?
C21 C22 C17 116.7(12) . . ?
N2 C12 C11 108.0(8) . . ?
N2 C12 H02P 110.1 . . ?
C11 C12 H02P 110.1 . . ?
N2 C12 H02Q 110.1 . . ?
C11 C12 H02Q 110.1 . . ?
H02P C12 H02Q 108.4 . . ?
C49 C50 F28 121.8(11) . . ?
C49 C50 C51 120.1(9) . . ?
F28 C50 C51 118.1(11) . . ?
O2 B1 N5 104.1(6) . . ?
O2 B1 C41 112.6(6) . . ?
N5 B1 C41 106.3(6) . . ?
O2 B1 C35 109.5(6) . . ?
N5 B1 C35 109.6(6) . . ?
C41 B1 C35 114.2(6) . . ?
C50 C49 F27 119.8(9) . . ?
C50 C49 C48 121.5(10) . . ?
F27 C49 C48 118.7(10) . . ?
C63 C68 H02R 109.5 . . ?
C63 C68 H02S 109.5 . . ?
H02R C68 H02S 109.5 . . ?
C63 C68 H02T 109.5 . . ?
H02R C68 H02T 109.5 . . ?
H02S C68 H02T 109.5 . . ?
C65 C70 H02U 109.5 . . ?
C65 C70 H02V 109.5 . . ?
H02U C70 H02V 109.5 . . ?
C65 C70 H02W 109.5 . . ?
H02U C70 H02W 109.5 . . ?
H02V C70 H02W 109.5 . . ?
C56 C61 H59 109.5 . . ?
C56 C61 H54 109.5 . . ?
H59 C61 H54 109.5 . . ?
C56 C61 H64 109.5 . . ?
H59 C61 H64 109.5 . . ?
H54 C61 H64 109.5 . . ?
C53 C58 H58 109.5 . . ?
C53 C58 H53 109.5 . . ?
H58 C58 H53 109.5 . . ?
C53 C58 H63 109.5 . . ?
H58 C58 H63 109.5 . . ?
H53 C58 H63 109.5 . . ?
F15 C18 C19 118.9(13) . . ?
F15 C18 C17 118.6(8) . . ?
C19 C18 C17 122.3(12) . . ?
C64 C69 H57 109.5 . . ?
C64 C69 H52 109.5 . . ?
H57 C69 H52 109.5 . . ?
C64 C69 H62 109.5 . . ?
H57 C69 H62 109.5 . . ?
H52 C69 H62 109.5 . . ?
C54 C59 H56 109.5 . . ?
C54 C59 H51 109.5 . . ?
H56 C59 H51 109.5 . . ?
C54 C59 H61 109.5 . . ?
H56 C59 H61 109.5 . . ?
H51 C59 H61 109.5 . . ?
C20 C21 F12 118.7(11) . . ?
C20 C21 C22 125.2(15) . . ?
F12 C21 C22 116.0(13) . . ?
C55 C60 H55 109.5 . . ?
C55 C60 H50 109.5 . . ?
H55 C60 H50 109.5 . . ?
C55 C60 H60 109.5 . . ?
H55 C60 H60 109.5 . . ?
H50 C60 H60 109.5 . . ?
C21 C20 F13 120.1(15) . . ?
C21 C20 C19 119.2(12) . . ?
F13 C20 C19 120.7(14) . . ?
F14 C19 C18 119.6(14) . . ?
F14 C19 C20 120.2(11) . . ?
C18 C19 C20 120.0(14) . . ?
C2 O1 C2 180(3) 7_666 . ?
C2 O1 C3 93(2) 7_666 7_666 ?
C2 O1 C3 87(2) . 7_666 ?
C2 O1 C3 87(2) 7_666 . ?
C2 O1 C3 93(2) . . ?
C3 O1 C3 180.0 7_666 . ?
C2 C1 C3 87(2) . 7_666 ?
C1 C2 O1 97.4(16) . . ?
O1 C3 C1 88(3) . 7_666 ?

_refine_diff_density_max         2.155
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_aw011821_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2086950'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H57 B Co F25 N5 O S V'
_chemical_formula_weight         1563.90

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   27.094(5)
_cell_length_b                   11.888(2)
_cell_length_c                   40.475(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.917(4)
_cell_angle_gamma                90
_cell_volume                     12989(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4821
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             6336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79332
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         0.871
_diffrn_reflns_theta_max         24.168
_diffrn_reflns_theta_full        24.168
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20698
_reflns_number_gt                11271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+300.0000P] 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         20698
_refine_ls_number_parameters     1403
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1545
_refine_ls_wR_factor_ref         0.3167
_refine_ls_wR_factor_gt          0.2872
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8599(6) 0.8169(18) 0.6382(5) 0.036(5) Uani 1 1 d . . . . .
B2 B 0.3582(6) 0.5997(13) 0.6322(4) 0.025(4) Uani 1 1 d . . . . .
C1 C 0.8873(7) 0.5848(15) 0.7682(4) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.9238 0.5920 0.7694 0.059 Uiso 1 1 calc R U . . .
H1B H 0.8783 0.5472 0.7887 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8637(6) 0.6979(15) 0.7650(4) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.8303 0.6948 0.7731 0.054 Uiso 1 1 calc R U . . .
H2B H 0.8837 0.7528 0.7789 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9037(6) 0.4247(15) 0.7336(4) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.8871 0.3673 0.7189 0.059 Uiso 1 1 calc R U . . .
H3B H 0.9156 0.3885 0.7549 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9466(6) 0.4789(15) 0.7174(4) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.9681 0.5200 0.7343 0.054 Uiso 1 1 calc R U . . .
H4B H 0.9667 0.4197 0.7078 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8193(6) 0.4758(16) 0.7421(4) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.7991 0.5333 0.7524 0.059 Uiso 1 1 calc R U . . .
H5B H 0.8209 0.4081 0.7564 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7954(6) 0.4460(15) 0.7079(4) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.8088 0.3739 0.7004 0.054 Uiso 1 1 calc R U . . .
H6B H 0.7591 0.4381 0.7086 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8440(5) 0.8465(17) 0.7287(4) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.7950(6) 0.8790(19) 0.7159(4) 0.048(4) Uani 1 1 d . . . . .
C9 C 0.7801(6) 0.9859(19) 0.7156(4) 0.051(5) Uani 1 1 d . . . . .
C10 C 0.8089(7) 1.0689(16) 0.7287(4) 0.041(3) Uani 1 1 d . . . . .
C11 C 0.8550(7) 1.0464(17) 0.7412(4) 0.047(5) Uani 1 1 d . . . . .
C12 C 0.8723(6) 0.9326(18) 0.7420(4) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.9632(5) 0.5839(13) 0.6688(3) 0.028(4) Uani 1 1 d . . . . .
C14 C 0.9575(5) 0.5447(14) 0.6355(3) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.9906(5) 0.5721(14) 0.6130(4) 0.033(4) Uani 1 1 d . . . . .
C16 C 1.0332(6) 0.6343(15) 0.6237(4) 0.041(3) Uani 1 1 d . . . . .
C17 C 1.0405(5) 0.6698(13) 0.6556(4) 0.027(4) Uani 1 1 d . . . . .
C18 C 1.0062(5) 0.6366(13) 0.6774(3) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.7745(5) 0.5338(16) 0.6551(4) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.7291(5) 0.5836(16) 0.6519(4) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.7003(5) 0.5860(16) 0.6223(4) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.7149(6) 0.5258(15) 0.5957(4) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.7568(5) 0.4706(16) 0.5980(4) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.7861(5) 0.4697(13) 0.6288(4) 0.029(4) Uani 1 1 d . . . . .
C25 C 0.8845(5) 0.9280(14) 0.6558(3) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.8637(6) 1.0315(12) 0.6580(4) 0.0294(18) Uani 1 1 d . . . . .
C27 C 0.8880(6) 1.1207(14) 0.6737(4) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.9355(7) 1.1131(14) 0.6883(4) 0.040(4) Uani 1 1 d . . . . .
C29 C 0.9566(6) 1.0065(14) 0.6882(4) 0.036(3) Uani 1 1 d . . . . .
C30 C 0.9331(5) 0.9248(12) 0.6704(4) 0.0294(18) Uani 1 1 d . . . . .
C31 C 0.8882(5) 0.7826(14) 0.6038(3) 0.031(3) Uani 1 1 d . . . . .
C32 C 0.8740(6) 0.6872(15) 0.5853(4) 0.045(5) Uani 1 1 d . . . . .
C33 C 0.8933(6) 0.6569(14) 0.5566(4) 0.040(4) Uani 1 1 d . . . . .
C34 C 0.9288(6) 0.7253(14) 0.5443(4) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.9437(5) 0.8239(13) 0.5600(4) 0.029(4) Uani 1 1 d . . . . .
C36 C 0.9230(5) 0.8452(13) 0.5897(4) 0.031(4) Uani 1 1 d . . . . .
C37 C 0.7845(5) 0.8676(16) 0.5819(4) 0.042(4) Uani 1 1 d . . . . .
C38 C 0.8124(6) 0.9547(15) 0.5688(4) 0.042(4) Uani 1 1 d . . . . .
H38 H 0.8362 0.9926 0.5834 0.050 Uiso 1 1 calc R U . . .
C39 C 0.8074(6) 0.9872(16) 0.5366(4) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.8272 1.0459 0.5289 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7718(8) 0.932(2) 0.5149(4) 0.068(7) Uani 1 1 d . . . . .
H40 H 0.7677 0.9531 0.4922 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7427(6) 0.8462(16) 0.5264(4) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.7184 0.8111 0.5115 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7486(7) 0.8115(16) 0.5591(4) 0.053(5) Uani 1 1 d . . . . .
H42 H 0.7292 0.7515 0.5665 0.063 Uiso 1 1 calc R U . . .
C43 C 0.6765(5) 0.2505(13) 0.6296(3) 0.0421(13) Uiso 1 1 d D . . . .
C44 C 0.6887(5) 0.2254(13) 0.5977(3) 0.0421(13) Uiso 1 1 d D . . . .
C45 C 0.6537(5) 0.2753(13) 0.5750(3) 0.0421(13) Uiso 1 1 d D . . . .
C46 C 0.6201(5) 0.3355(13) 0.5923(3) 0.0421(13) Uiso 1 1 d D . . . .
C47 C 0.6339(5) 0.3166(13) 0.6262(3) 0.0421(13) Uiso 1 1 d D . . . .
C48 C 0.7107(8) 0.214(2) 0.6589(5) 0.098(3) Uiso 1 1 d D . . . .
H48A H 0.7367 0.2703 0.6635 0.147 Uiso 1 1 calc R U . . .
H48B H 0.7258 0.1414 0.6541 0.147 Uiso 1 1 calc R U . . .
H48C H 0.6918 0.2058 0.6784 0.147 Uiso 1 1 calc R U . . .
C49 C 0.7321(7) 0.1559(19) 0.5883(6) 0.098(3) Uiso 1 1 d D . . . .
H49A H 0.7218 0.1099 0.5688 0.147 Uiso 1 1 calc R U . . .
H49B H 0.7434 0.1067 0.6069 0.147 Uiso 1 1 calc R U . . .
H49C H 0.7591 0.2059 0.5832 0.147 Uiso 1 1 calc R U . . .
C50 C 0.6540(9) 0.272(2) 0.5379(3) 0.098(3) Uiso 1 1 d D . . . .
H50A H 0.6715 0.3386 0.5304 0.147 Uiso 1 1 calc R U . . .
H50B H 0.6198 0.2728 0.5278 0.147 Uiso 1 1 calc R U . . .
H50C H 0.6707 0.2040 0.5313 0.147 Uiso 1 1 calc R U . . .
C51 C 0.5765(7) 0.4067(19) 0.5796(6) 0.098(3) Uiso 1 1 d D . . . .
H51A H 0.5832 0.4412 0.5585 0.147 Uiso 1 1 calc R U . . .
H51B H 0.5710 0.4657 0.5958 0.147 Uiso 1 1 calc R U . . .
H51C H 0.5469 0.3593 0.5763 0.147 Uiso 1 1 calc R U . . .
C52 C 0.6124(8) 0.370(2) 0.6555(5) 0.098(3) Uiso 1 1 d D . . . .
H52A H 0.6122 0.3155 0.6735 0.147 Uiso 1 1 calc R U . . .
H52B H 0.5785 0.3951 0.6490 0.147 Uiso 1 1 calc R U . . .
H52C H 0.6327 0.4353 0.6629 0.147 Uiso 1 1 calc R U . . .
C53 C 0.5832(6) 0.0626(14) 0.6342(4) 0.0421(13) Uiso 1 1 d . . . . .
C54 C 0.6166(6) 0.0016(14) 0.6150(4) 0.0421(13) Uiso 1 1 d . . . . .
C55 C 0.6045(6) 0.0171(14) 0.5833(4) 0.0421(13) Uiso 1 1 d . . . . .
C56 C 0.5624(6) 0.0832(14) 0.5793(4) 0.0421(13) Uiso 1 1 d . . . . .
C57 C 0.5479(6) 0.1172(14) 0.6114(4) 0.0421(13) Uiso 1 1 d . . . . .
C58 C 0.5804(9) 0.072(2) 0.6714(6) 0.098(3) Uiso 1 1 d . . . . .
H58A H 0.5503 0.1129 0.6759 0.147 Uiso 1 1 calc R U . . .
H58B H 0.6095 0.1120 0.6813 0.147 Uiso 1 1 calc R U . . .
H58C H 0.5794 -0.0038 0.6810 0.147 Uiso 1 1 calc R U . . .
C59 C 0.6579(9) -0.064(2) 0.6316(6) 0.098(3) Uiso 1 1 d . . . . .
H59A H 0.6497 -0.1445 0.6304 0.147 Uiso 1 1 calc R U . . .
H59B H 0.6632 -0.0413 0.6549 0.147 Uiso 1 1 calc R U . . .
H59C H 0.6882 -0.0506 0.6206 0.147 Uiso 1 1 calc R U . . .
C60 C 0.6269(9) -0.031(2) 0.5532(6) 0.098(3) Uiso 1 1 d . . . . .
H60A H 0.6613 -0.0535 0.5594 0.147 Uiso 1 1 calc R U . . .
H60B H 0.6260 0.0253 0.5356 0.147 Uiso 1 1 calc R U . . .
H60C H 0.6079 -0.0976 0.5452 0.147 Uiso 1 1 calc R U . . .
C61 C 0.5347(9) 0.114(2) 0.5472(6) 0.098(3) Uiso 1 1 d . . . . .
H61A H 0.5580 0.1244 0.5303 0.147 Uiso 1 1 calc R U . . .
H61B H 0.5164 0.1839 0.5500 0.147 Uiso 1 1 calc R U . . .
H61C H 0.5114 0.0535 0.5404 0.147 Uiso 1 1 calc R U . . .
C62 C 0.5041(9) 0.180(2) 0.6187(6) 0.098(3) Uiso 1 1 d . . . . .
H62A H 0.4798 0.1279 0.6270 0.147 Uiso 1 1 calc R U . . .
H62B H 0.4896 0.2168 0.5986 0.147 Uiso 1 1 calc R U . . .
H62C H 0.5132 0.2366 0.6357 0.147 Uiso 1 1 calc R U . . .
C63 C 0.4025(5) 0.9855(12) 0.7297(4) 0.033(2) Uani 1 1 d . . . . .
H63A H 0.4147 1.0222 0.7508 0.040 Uiso 1 1 calc R U . . .
H63B H 0.3859 1.0433 0.7150 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4455(5) 0.9362(13) 0.7134(4) 0.032(2) Uani 1 1 d . . . . .
H64A H 0.4645 0.9968 0.7035 0.038 Uiso 1 1 calc R U . . .
H64B H 0.4680 0.8960 0.7300 0.038 Uiso 1 1 calc R U . . .
C65 C 0.3834(6) 0.8251(12) 0.7644(4) 0.033(2) Uani 1 1 d . . . . .
H65A H 0.3752 0.8616 0.7853 0.040 Uiso 1 1 calc R U . . .
H65B H 0.4197 0.8147 0.7655 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3584(6) 0.7134(12) 0.7611(3) 0.032(2) Uani 1 1 d . . . . .
H66A H 0.3763 0.6584 0.7761 0.038 Uiso 1 1 calc R U . . .
H66B H 0.3240 0.7197 0.7675 0.038 Uiso 1 1 calc R U . . .
C67 C 0.3166(5) 0.9394(13) 0.7387(4) 0.033(2) Uani 1 1 d . . . . .
H67A H 0.3175 1.0077 0.7527 0.040 Uiso 1 1 calc R U . . .
H67B H 0.2968 0.8815 0.7491 0.040 Uiso 1 1 calc R U . . .
C68 C 0.2935(6) 0.9662(13) 0.7047(3) 0.032(2) Uani 1 1 d . . . . .
H68A H 0.2572 0.9743 0.7052 0.038 Uiso 1 1 calc R U . . .
H68B H 0.3068 1.0382 0.6970 0.038 Uiso 1 1 calc R U . . .
C69 C 0.4617(5) 0.8335(11) 0.6655(3) 0.0210(18) Uani 1 1 d . . . . .
C70 C 0.4581(6) 0.8734(13) 0.6333(4) 0.038(4) Uani 1 1 d . . . . .
C71 C 0.4924(6) 0.8484(13) 0.6113(4) 0.032(4) Uani 1 1 d . . . . .
C72 C 0.5322(6) 0.7829(12) 0.6197(4) 0.031(2) Uani 1 1 d . . . . .
C73 C 0.5378(5) 0.7490(14) 0.6521(4) 0.037(4) Uani 1 1 d . . . . .
C74 C 0.5035(5) 0.7712(11) 0.6748(3) 0.020(3) Uani 1 1 d . . . . .
C75 C 0.3395(5) 0.5654(11) 0.7243(3) 0.0210(18) Uani 1 1 d . . . . .
C76 C 0.2922(5) 0.5358(11) 0.7130(3) 0.022(2) Uani 1 1 d . . . . .
C77 C 0.2741(6) 0.4258(13) 0.7130(4) 0.032(3) Uani 1 1 d . . . . .
C78 C 0.3047(6) 0.3429(13) 0.7249(4) 0.031(2) Uani 1 1 d . . . . .
C79 C 0.3536(5) 0.3665(13) 0.7368(4) 0.032(3) Uani 1 1 d . . . . .
C80 C 0.3709(5) 0.4713(11) 0.7360(3) 0.022(2) Uani 1 1 d . . . . .
C81 C 0.2735(5) 0.8826(11) 0.6516(3) 0.0210(18) Uani 1 1 d . . . . .
C82 C 0.2856(5) 0.9439(13) 0.6249(3) 0.027(4) Uani 1 1 d . . . . .
C83 C 0.2573(5) 0.9481(12) 0.5953(3) 0.028(4) Uani 1 1 d . . . . .
C84 C 0.2128(6) 0.8900(12) 0.5917(4) 0.031(2) Uani 1 1 d . . . . .
C85 C 0.1980(5) 0.8357(14) 0.6177(5) 0.046(5) Uani 1 1 d . . . . .
C86 C 0.2268(6) 0.8315(16) 0.6484(4) 0.049(5) Uani 1 1 d . . . . .
C87 C 0.3885(7) 0.6282(13) 0.6004(4) 0.042(3) Uani 1 1 d . . . . .
C88 C 0.4237(5) 0.5617(12) 0.5864(4) 0.0294(18) Uani 1 1 d . . . . .
C89 C 0.4464(5) 0.5916(14) 0.5583(3) 0.031(4) Uani 1 1 d . . . . .
C90 C 0.4362(6) 0.6860(15) 0.5425(4) 0.039(4) Uani 1 1 d . . . . .
C91 C 0.3998(6) 0.7561(14) 0.5537(4) 0.039(4) Uani 1 1 d . . . . .
C92 C 0.3782(5) 0.7256(12) 0.5820(4) 0.0294(18) Uani 1 1 d . . . . .
C93 C 0.3804(5) 0.4838(12) 0.6512(3) 0.025(3) Uani 1 1 d . . . . .
C94 C 0.3594(6) 0.3742(15) 0.6518(4) 0.039(4) Uani 1 1 d . . . . .
C95 C 0.3839(7) 0.2801(13) 0.6660(4) 0.042(3) Uani 1 1 d . . . . .
C96 C 0.4300(7) 0.2970(14) 0.6816(4) 0.043(3) Uani 1 1 d . . . . .
C97 C 0.4538(6) 0.3932(14) 0.6810(4) 0.041(4) Uani 1 1 d . . . . .
C98 C 0.4285(5) 0.4864(12) 0.6670(4) 0.028(4) Uani 1 1 d . . . . .
C99 C 0.2800(5) 0.5478(14) 0.5777(4) 0.035(4) Uani 1 1 d . . . . .
C100 C 0.3079(6) 0.4623(15) 0.5656(4) 0.043(3) Uani 1 1 d . . . . .
H100 H 0.3333 0.4274 0.5797 0.051 Uiso 1 1 calc R U . . .
C101 C 0.2634(6) 0.4775(15) 0.5118(4) 0.045(5) Uani 1 1 d . . . . .
H101 H 0.2583 0.4548 0.4892 0.053 Uiso 1 1 calc R U . . .
C102 C 0.2355(6) 0.5605(16) 0.5235(5) 0.058(5) Uani 1 1 d . . . . .
H102 H 0.2099 0.5952 0.5096 0.069 Uiso 1 1 calc R U . . .
C103 C 0.2452(6) 0.5935(15) 0.5561(4) 0.043(3) Uani 1 1 d . . . . .
H103 H 0.2258 0.6530 0.5639 0.051 Uiso 1 1 calc R U . . .
C104 C 0.1733(4) 0.1860(12) 0.5870(3) 0.0338(12) Uiso 1 1 d D . . . .
C105 C 0.1324(4) 0.1238(12) 0.5739(3) 0.0338(12) Uiso 1 1 d D . . . .
C106 C 0.1105(5) 0.0745(12) 0.6005(3) 0.0338(12) Uiso 1 1 d D . . . .
C107 C 0.1394(4) 0.1004(12) 0.6299(3) 0.0338(12) Uiso 1 1 d D . . . .
C108 C 0.1781(4) 0.1706(12) 0.6213(3) 0.0338(12) Uiso 1 1 d D . . . .
C109 C 0.2107(6) 0.2528(15) 0.5695(4) 0.0572(16) Uiso 1 1 d D . . . .
H10A H 0.2378 0.2033 0.5641 0.086 Uiso 1 1 calc R U . . .
H10B H 0.2239 0.3137 0.5840 0.086 Uiso 1 1 calc R U . . .
H10C H 0.1945 0.2847 0.5490 0.086 Uiso 1 1 calc R U . . .
C110 C 0.1152(6) 0.1163(16) 0.5375(3) 0.0572(16) Uiso 1 1 d D . . . .
H11D H 0.1218 0.1879 0.5267 0.086 Uiso 1 1 calc R U . . .
H11E H 0.0796 0.1007 0.5349 0.086 Uiso 1 1 calc R U . . .
H11F H 0.1331 0.0557 0.5273 0.086 Uiso 1 1 calc R U . . .
C111 C 0.0665(5) -0.0038(14) 0.5967(5) 0.0572(16) Uiso 1 1 d D . . . .
H11J H 0.0778 -0.0802 0.5923 0.086 Uiso 1 1 calc R U . . .
H11K H 0.0435 0.0215 0.5781 0.086 Uiso 1 1 calc R U . . .
H11L H 0.0495 -0.0033 0.6171 0.086 Uiso 1 1 calc R U . . .
C112 C 0.1295(7) 0.0595(16) 0.6639(3) 0.0572(16) Uiso 1 1 d D . . . .
H11M H 0.1106 -0.0110 0.6619 0.086 Uiso 1 1 calc R U . . .
H11N H 0.1103 0.1163 0.6748 0.086 Uiso 1 1 calc R U . . .
H11O H 0.1610 0.0465 0.6771 0.086 Uiso 1 1 calc R U . . .
C113 C 0.2189(6) 0.2104(16) 0.6464(4) 0.0572(16) Uiso 1 1 d D . . . .
H11G H 0.2389 0.2675 0.6362 0.086 Uiso 1 1 calc R U . . .
H11H H 0.2400 0.1466 0.6536 0.086 Uiso 1 1 calc R U . . .
H11I H 0.2044 0.2430 0.6656 0.086 Uiso 1 1 calc R U . . .
C114 C 0.0906(4) 0.3929(12) 0.5860(3) 0.0338(12) Uiso 1 1 d D . . . .
C115 C 0.0488(4) 0.3247(12) 0.5883(3) 0.0338(12) Uiso 1 1 d D . . . .
C116 C 0.0470(4) 0.3020(12) 0.6221(3) 0.0338(12) Uiso 1 1 d D . . . .
C117 C 0.0878(4) 0.3500(12) 0.6405(3) 0.0338(12) Uiso 1 1 d D . . . .
C118 C 0.1138(5) 0.4107(12) 0.6181(3) 0.0338(12) Uiso 1 1 d D . . . .
C119 C 0.1060(7) 0.4421(15) 0.5540(3) 0.0572(16) Uiso 1 1 d D . . . .
H11A H 0.0935 0.3946 0.5354 0.086 Uiso 1 1 calc R U . . .
H11B H 0.1423 0.4456 0.5550 0.086 Uiso 1 1 calc R U . . .
H11C H 0.0923 0.5181 0.5510 0.086 Uiso 1 1 calc R U . . .
C120 C 0.0130(6) 0.2856(16) 0.5601(4) 0.0572(16) Uiso 1 1 d D . . . .
H12A H 0.0060 0.2054 0.5629 0.086 Uiso 1 1 calc R U . . .
H12B H 0.0277 0.2971 0.5391 0.086 Uiso 1 1 calc R U . . .
H12C H -0.0178 0.3286 0.5601 0.086 Uiso 1 1 calc R U . . .
C121 C 0.0078(6) 0.2319(14) 0.6369(4) 0.0572(16) Uiso 1 1 d D . . . .
H12L H -0.0222 0.2772 0.6383 0.086 Uiso 1 1 calc R U . . .
H12M H 0.0202 0.2071 0.6592 0.086 Uiso 1 1 calc R U . . .
H12N H 0.0001 0.1661 0.6228 0.086 Uiso 1 1 calc R U . . .
C122 C 0.0983(7) 0.3571(16) 0.6776(3) 0.0572(16) Uiso 1 1 d D . . . .
H12I H 0.1338 0.3699 0.6831 0.086 Uiso 1 1 calc R U . . .
H12J H 0.0885 0.2865 0.6877 0.086 Uiso 1 1 calc R U . . .
H12K H 0.0794 0.4195 0.6861 0.086 Uiso 1 1 calc R U . . .
C123 C 0.1588(5) 0.4854(14) 0.6245(5) 0.0572(16) Uiso 1 1 d D . . . .
H12D H 0.1776 0.4624 0.6451 0.086 Uiso 1 1 calc R U . . .
H12E H 0.1481 0.5638 0.6263 0.086 Uiso 1 1 calc R U . . .
H12F H 0.1798 0.4784 0.6060 0.086 Uiso 1 1 calc R U . . .
C124 C 0.9204(7) 0.224(2) 0.4766(5) 0.078(7) Uani 1 1 d . . . . .
H12R H 0.9537 0.2206 0.4882 0.117 Uiso 1 1 calc R U . . .
H12S H 0.9209 0.2731 0.4572 0.117 Uiso 1 1 calc R U . . .
H12T H 0.9100 0.1483 0.4694 0.117 Uiso 1 1 calc R U . . .
C125 C 0.8844(7) 0.2704(15) 0.4998(4) 0.055(5) Uani 1 1 d . . . . .
H12U H 0.8858 0.3537 0.4999 0.065 Uiso 1 1 calc R U . . .
H12V H 0.8502 0.2473 0.4921 0.065 Uiso 1 1 calc R U . . .
C126 C 0.8621(6) 0.2664(19) 0.5549(5) 0.065(6) Uani 1 1 d . . . . .
H12G H 0.8289 0.2345 0.5486 0.078 Uiso 1 1 calc R U . . .
H12H H 0.8595 0.3495 0.5547 0.078 Uiso 1 1 calc R U . . .
C127 C 0.8814(6) 0.2257(16) 0.5887(4) 0.051(5) Uani 1 1 d . . . . .
H12O H 0.8897 0.1456 0.5876 0.077 Uiso 1 1 calc R U . . .
H12P H 0.8560 0.2365 0.6042 0.077 Uiso 1 1 calc R U . . .
H12Q H 0.9111 0.2685 0.5963 0.077 Uiso 1 1 calc R U . . .
C128 C 0.4110(7) 0.3619(15) 0.4822(4) 0.063(6) Uani 1 1 d . . . . .
H12W H 0.4006 0.3236 0.4613 0.094 Uiso 1 1 calc R U . . .
H4 H 0.4419 0.4029 0.4798 0.094 Uiso 1 1 calc R U . . .
H2 H 0.3852 0.4149 0.4876 0.094 Uiso 1 1 calc R U . . .
C129 C 0.4192(6) 0.2766(18) 0.5094(6) 0.082(8) Uani 1 1 d . . . . .
H3 H 0.4471 0.2264 0.5050 0.099 Uiso 1 1 calc R U . . .
H1 H 0.4276 0.3150 0.5309 0.099 Uiso 1 1 calc R U . . .
C130 C 0.3787(7) 0.1266(14) 0.5365(5) 0.055(5) Uani 1 1 d . . . . .
H13A H 0.4105 0.0857 0.5364 0.066 Uiso 1 1 calc R U . . .
H13B H 0.3516 0.0721 0.5311 0.066 Uiso 1 1 calc R U . . .
C131 C 0.3741(8) 0.174(2) 0.5711(5) 0.095(9) Uani 1 1 d . . . . .
H13C H 0.3995 0.2318 0.5760 0.143 Uiso 1 1 calc R U . . .
H13D H 0.3789 0.1132 0.5875 0.143 Uiso 1 1 calc R U . . .
H13E H 0.3412 0.2070 0.5722 0.143 Uiso 1 1 calc R U . . .
C132 C 0.2989(6) 0.4266(15) 0.5325(4) 0.039(4) Uani 1 1 d . . . . .
H132 H 0.3177 0.3666 0.5245 0.047 Uiso 1 1 calc R U . . .
Co1 Co 0.61747(7) 0.17067(18) 0.60504(5) 0.0270(5) Uani 1 1 d . . . . .
Co2 Co 0.11265(6) 0.24427(16) 0.60703(5) 0.0228(5) Uani 1 1 d . . . . .
F1 F 0.7637(3) 0.7990(13) 0.7041(2) 0.084(4) Uani 1 1 d . . . . .
F2 F 0.7320(4) 1.0099(13) 0.7036(3) 0.098(5) Uani 1 1 d . . . . .
F3 F 0.7912(5) 1.1747(12) 0.7292(2) 0.099(5) Uani 1 1 d . . . . .
F4 F 0.8847(5) 1.1312(10) 0.7542(2) 0.073(4) Uani 1 1 d . . . . .
F5 F 0.9190(3) 0.9196(7) 0.75485(19) 0.036(2) Uani 1 1 d . . . . .
F6 F 0.9181(4) 0.4840(9) 0.6249(2) 0.055(3) Uani 1 1 d . . . . .
F7 F 0.9848(3) 0.5364(8) 0.5816(2) 0.048(3) Uani 1 1 d . . . . .
F8 F 1.0653(3) 0.6601(8) 0.6011(2) 0.040(2) Uani 1 1 d . . . . .
F9 F 1.0815(3) 0.7282(8) 0.6658(2) 0.042(2) Uani 1 1 d . . . . .
F10 F 1.0157(3) 0.6744(7) 0.70920(19) 0.033(2) Uani 1 1 d . . . . .
F11 F 0.7121(3) 0.6410(11) 0.6777(3) 0.076(3) Uani 1 1 d . . . . .
F12 F 0.6561(3) 0.6423(11) 0.6201(3) 0.075(3) Uani 1 1 d . . . . .
F13 F 0.6856(3) 0.5307(8) 0.5666(2) 0.048(3) Uani 1 1 d . . . . .
F14 F 0.7714(3) 0.4127(11) 0.5729(3) 0.075(3) Uani 1 1 d . . . . .
F15 F 0.8289(3) 0.4071(11) 0.6305(3) 0.076(3) Uani 1 1 d . . . . .
F16 F 0.8174(3) 1.0603(9) 0.6438(2) 0.055(3) Uani 1 1 d . . . . .
F17 F 0.8649(4) 1.2221(9) 0.6749(2) 0.065(3) Uani 1 1 d . . . . .
F18 F 0.9581(4) 1.1972(8) 0.7056(2) 0.054(3) Uani 1 1 d . . . . .
F19 F 1.0040(3) 0.9950(8) 0.7009(2) 0.044(2) Uani 1 1 d . . . . .
F20 F 0.9581(3) 0.8251(7) 0.6687(2) 0.042(2) Uani 1 1 d . . . . .
F21 F 0.8406(3) 0.6183(9) 0.5962(2) 0.056(3) Uani 1 1 d . . . . .
F22 F 0.8782(4) 0.5646(8) 0.5397(2) 0.063(3) Uani 1 1 d . . . . .
F23 F 0.9495(4) 0.6967(8) 0.5160(2) 0.051(3) Uani 1 1 d . . . . .
F24 F 0.9768(3) 0.8901(8) 0.5477(2) 0.041(2) Uani 1 1 d . . . . .
F25 F 0.9403(3) 0.9476(7) 0.6034(2) 0.038(2) Uani 1 1 d . . . . .
F26 F 0.4200(4) 0.9424(8) 0.6229(2) 0.052(3) Uani 1 1 d . . . . .
F27 F 0.4861(3) 0.8932(7) 0.5799(2) 0.043(2) Uani 1 1 d . . . . .
F28 F 0.5644(3) 0.7570(9) 0.5977(2) 0.047(3) Uani 1 1 d . . . . .
F29 F 0.5776(3) 0.6795(9) 0.6614(2) 0.050(3) Uani 1 1 d . . . . .
F30 F 0.5114(3) 0.7307(8) 0.70535(19) 0.037(2) Uani 1 1 d . . . . .
F31 F 0.2603(3) 0.6182(7) 0.7032(2) 0.035(2) Uani 1 1 d . . . . .
F32 F 0.2274(3) 0.4057(9) 0.7022(2) 0.054(3) Uani 1 1 d . . . . .
F33 F 0.2882(4) 0.2330(8) 0.7248(2) 0.054(3) Uani 1 1 d . . . . .
F34 F 0.3843(3) 0.2829(7) 0.7472(2) 0.042(2) Uani 1 1 d . . . . .
F35 F 0.4181(3) 0.4968(7) 0.7476(2) 0.035(2) Uani 1 1 d . . . . .
F36 F 0.3286(3) 1.0012(7) 0.62701(19) 0.033(2) Uani 1 1 d . . . . .
F37 F 0.2730(3) 1.0073(9) 0.5692(2) 0.049(3) Uani 1 1 d . . . . .
F38 F 0.1843(3) 0.8978(8) 0.5627(2) 0.049(3) Uani 1 1 d . . . . .
F39 F 0.1536(4) 0.7868(10) 0.6154(3) 0.082(4) Uani 1 1 d . . . . .
F40 F 0.2099(3) 0.7798(11) 0.6734(3) 0.082(4) Uani 1 1 d . . . . .
F41 F 0.4370(3) 0.4596(7) 0.5995(2) 0.037(2) Uani 1 1 d . . . . .
F42 F 0.4805(3) 0.5188(9) 0.5466(2) 0.056(3) Uani 1 1 d . . . . .
F43 F 0.4580(4) 0.7178(9) 0.5150(3) 0.067(2) Uani 1 1 d . . . . .
F44 F 0.3881(4) 0.8526(9) 0.5379(2) 0.069(3) Uani 1 1 d . . . . .
F45 F 0.3435(4) 0.7980(8) 0.5917(2) 0.052(3) Uani 1 1 d . . . . .
F46 F 0.3139(4) 0.3581(9) 0.6382(2) 0.068(3) Uani 1 1 d . . . . .
F47 F 0.3598(5) 0.1814(9) 0.6664(3) 0.090(4) Uani 1 1 d . . . . .
F48 F 0.4554(4) 0.2039(9) 0.6960(3) 0.067(2) Uani 1 1 d . . . . .
F49 F 0.5007(3) 0.4095(9) 0.6955(3) 0.066(3) Uani 1 1 d . . . . .
F50 F 0.4555(3) 0.5802(7) 0.6651(2) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.8696(4) 0.5194(10) 0.7393(3) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.8599(5) 0.7346(10) 0.7304(3) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.9279(4) 0.5565(11) 0.6914(3) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.8065(5) 0.5374(13) 0.6850(3) 0.049(4) Uani 1 1 d . . . . .
N5 N 0.8615(4) 0.7201(10) 0.6632(3) 0.027(3) Uani 1 1 d . . . . .
N6 N 0.3674(4) 0.8975(10) 0.7362(3) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.4258(4) 0.8575(9) 0.6874(3) 0.022(3) Uani 1 1 d . . . . .
N8 N 0.3578(4) 0.6740(10) 0.7262(3) 0.028(3) Uani 1 1 d . . . . .
N9 N 0.3044(4) 0.8748(9) 0.6815(3) 0.025(3) Uani 1 1 d . . . . .
N10 N 0.3604(4) 0.6924(10) 0.6588(3) 0.024(3) Uani 1 1 d . . . . .
O1 O 0.3766(5) 0.2146(11) 0.5109(3) 0.063(4) Uani 1 1 d . . . . .
O2 O 0.8967(4) 0.2295(10) 0.5320(3) 0.044(3) Uani 1 1 d . . . . .
S1 S 0.78869(15) 0.8257(5) 0.62333(11) 0.0578(15) Uani 1 1 d . . . . .
S2 S 0.28741(14) 0.5952(4) 0.61944(11) 0.0482(13) Uani 1 1 d . . . . .
V1 V 0.86432(9) 0.6308(2) 0.69455(6) 0.0307(7) Uani 1 1 d . . . . .
V2 V 0.36258(8) 0.78200(19) 0.69073(6) 0.0201(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N5 1.53(2) . ?
B1 C25 1.62(3) . ?
B1 C31 1.69(2) . ?
B1 S1 1.975(17) . ?
B2 N10 1.540(19) . ?
B2 C87 1.62(2) . ?
B2 C93 1.67(2) . ?
B2 S2 1.944(17) . ?
C1 N1 1.454(19) . ?
C1 C2 1.49(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.462(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.49(2) . ?
C3 C4 1.52(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.458(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.470(19) . ?
C5 C6 1.52(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.47(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.36(2) . ?
C7 N2 1.40(2) . ?
C7 C8 1.44(2) . ?
C8 F1 1.33(2) . ?
C8 C9 1.33(3) . ?
C9 C10 1.34(3) . ?
C9 F2 1.382(18) . ?
C10 C11 1.34(2) . ?
C10 F3 1.35(2) . ?
C11 F4 1.37(2) . ?
C11 C12 1.43(3) . ?
C12 F5 1.334(17) . ?
C13 C18 1.343(19) . ?
C13 N3 1.414(17) . ?
C13 C14 1.422(19) . ?
C14 F6 1.329(16) . ?
C14 C15 1.37(2) . ?
C15 F7 1.335(16) . ?
C15 C16 1.41(2) . ?
C16 F8 1.348(17) . ?
C16 C17 1.36(2) . ?
C17 F9 1.343(16) . ?
C17 C18 1.390(19) . ?
C18 F10 1.368(15) . ?
C19 C20 1.36(2) . ?
C19 C24 1.37(2) . ?
C19 N4 1.429(19) . ?
C20 F11 1.362(18) . ?
C20 C21 1.37(2) . ?
C21 F12 1.369(17) . ?
C21 C22 1.38(2) . ?
C22 C23 1.31(2) . ?
C22 F13 1.366(17) . ?
C23 F14 1.319(18) . ?
C23 C24 1.42(2) . ?
C24 F15 1.374(17) . ?
C25 C26 1.36(2) . ?
C25 C30 1.398(19) . ?
C26 C27 1.38(2) . ?
C26 F16 1.378(16) . ?
C27 F17 1.361(17) . ?
C27 C28 1.37(2) . ?
C28 F18 1.339(17) . ?
C28 C29 1.39(2) . ?
C29 C30 1.34(2) . ?
C29 F19 1.349(17) . ?
C30 F20 1.370(16) . ?
C31 C36 1.366(19) . ?
C31 C32 1.40(2) . ?
C32 F21 1.325(17) . ?
C32 C33 1.36(2) . ?
C33 F22 1.339(18) . ?
C33 C34 1.38(2) . ?
C34 F23 1.360(17) . ?
C34 C35 1.38(2) . ?
C35 F24 1.321(15) . ?
C35 C36 1.390(19) . ?
C36 F25 1.402(17) . ?
C37 C38 1.41(2) . ?
C37 C42 1.45(2) . ?
C37 S1 1.745(17) . ?
C38 C39 1.35(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.39(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.391(8) . ?
C43 C47 1.393(8) . ?
C43 C48 1.508(9) . ?
C43 Co1 2.043(15) . ?
C44 C45 1.393(8) . ?
C44 C49 1.512(9) . ?
C44 Co1 2.081(15) . ?
C45 C46 1.393(8) . ?
C45 C50 1.504(9) . ?
C45 Co1 2.048(15) . ?
C46 C47 1.407(8) . ?
C46 C51 1.508(9) . ?
C46 Co1 2.029(16) . ?
C47 C52 1.506(9) . ?
C47 Co1 1.968(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C57 1.43(2) . ?
C53 C54 1.44(2) . ?
C53 C58 1.52(3) . ?
C53 Co1 2.023(17) . ?
C54 C55 1.31(2) . ?
C54 C59 1.48(3) . ?
C54 Co1 2.051(17) . ?
C55 C56 1.38(2) . ?
C55 C60 1.52(3) . ?
C55 Co1 2.044(17) . ?
C56 C57 1.45(2) . ?
C56 C61 1.49(3) . ?
C56 Co1 2.032(17) . ?
C57 C62 1.45(3) . ?
C57 Co1 2.025(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N6 1.454(18) . ?
C63 C64 1.506(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N7 1.474(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N6 1.466(18) . ?
C65 C66 1.49(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N8 1.487(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N6 1.474(18) . ?
C67 C68 1.499(19) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 N9 1.480(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.377(18) . ?
C69 C70 1.38(2) . ?
C69 N7 1.401(17) . ?
C70 F26 1.358(17) . ?
C70 C71 1.38(2) . ?
C71 C72 1.35(2) . ?
C71 F27 1.374(16) . ?
C72 F28 1.336(16) . ?
C72 C73 1.37(2) . ?
C73 F29 1.387(17) . ?
C73 C74 1.387(19) . ?
C74 F30 1.329(15) . ?
C75 C76 1.368(18) . ?
C75 N8 1.382(17) . ?
C75 C80 1.461(18) . ?
C76 F31 1.344(15) . ?
C76 C77 1.397(19) . ?
C77 F32 1.325(16) . ?
C77 C78 1.35(2) . ?
C78 F33 1.381(16) . ?
C78 C79 1.40(2) . ?
C79 C80 1.332(19) . ?
C79 F34 1.340(17) . ?
C80 F35 1.359(15) . ?
C81 C82 1.369(18) . ?
C81 C86 1.40(2) . ?
C81 N9 1.414(17) . ?
C82 F36 1.346(16) . ?
C82 C83 1.366(19) . ?
C83 F37 1.367(16) . ?
C83 C84 1.39(2) . ?
C84 C85 1.33(2) . ?
C84 F38 1.349(17) . ?
C85 F39 1.331(17) . ?
C85 C86 1.41(2) . ?
C86 F40 1.298(17) . ?
C87 C92 1.39(2) . ?
C87 C88 1.40(2) . ?
C88 F41 1.361(16) . ?
C88 C89 1.384(19) . ?
C89 C90 1.31(2) . ?
C89 F42 1.378(17) . ?
C90 F43 1.358(17) . ?
C90 C91 1.40(2) . ?
C91 F44 1.336(17) . ?
C91 C92 1.38(2) . ?
C92 F45 1.358(16) . ?
C93 C98 1.402(19) . ?
C93 C94 1.42(2) . ?
C94 F46 1.320(17) . ?
C94 C95 1.40(2) . ?
C95 F47 1.344(18) . ?
C95 C96 1.36(2) . ?
C96 C97 1.32(2) . ?
C96 F48 1.404(18) . ?
C97 F49 1.366(18) . ?
C97 C98 1.40(2) . ?
C98 F50 1.339(16) . ?
C99 C103 1.35(2) . ?
C99 C100 1.38(2) . ?
C99 S2 1.775(15) . ?
C100 C132 1.41(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.35(2) . ?
C101 C132 1.36(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.38(2) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C108 1.397(8) . ?
C104 C105 1.400(8) . ?
C104 C109 1.510(9) . ?
C104 Co2 2.017(14) . ?
C105 C106 1.399(8) . ?
C105 C110 1.510(9) . ?
C105 Co2 2.062(14) . ?
C106 C107 1.401(8) . ?
C106 C111 1.511(9) . ?
C106 Co2 2.036(14) . ?
C107 C108 1.405(8) . ?
C107 C112 1.507(9) . ?
C107 Co2 2.048(14) . ?
C108 C113 1.511(9) . ?
C108 Co2 2.017(14) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C111 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C115 1.402(8) . ?
C114 C118 1.412(8) . ?
C114 C119 1.512(9) . ?
C114 Co2 2.030(14) . ?
C115 C116 1.400(8) . ?
C115 C120 1.505(9) . ?
C115 Co2 2.064(14) . ?
C116 C117 1.400(8) . ?
C116 C121 1.511(9) . ?
C116 Co2 2.049(14) . ?
C117 C118 1.395(8) . ?
C117 C122 1.506(9) . ?
C117 Co2 2.007(14) . ?
C118 C123 1.512(9) . ?
C118 Co2 2.029(14) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C121 H12N 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C125 1.52(2) . ?
C124 H12R 0.9800 . ?
C124 H12S 0.9800 . ?
C124 H12T 0.9800 . ?
C125 O2 1.402(19) . ?
C125 H12U 0.9900 . ?
C125 H12V 0.9900 . ?
C126 O2 1.442(19) . ?
C126 C127 1.50(2) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C127 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C128 C129 1.50(2) . ?
C128 H12W 0.9800 . ?
C128 H4 0.9800 . ?
C128 H2 0.9800 . ?
C129 O1 1.37(2) . ?
C129 H3 0.9900 . ?
C129 H1 0.9900 . ?
C130 O1 1.472(19) . ?
C130 C131 1.52(3) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H132 0.9500 . ?
N1 V1 2.238(11) . ?
N2 V1 1.918(13) . ?
N3 V1 1.951(12) . ?
N4 V1 1.932(13) . ?
N5 V1 1.650(11) . ?
N6 V2 2.291(13) . ?
N7 V2 1.949(11) . ?
N8 V2 1.940(12) . ?
N9 V2 1.935(11) . ?
N10 V2 1.671(12) . ?

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 B1 C25 109.6(13) . . ?
N5 B1 C31 112.0(14) . . ?
C25 B1 C31 111.1(12) . . ?
N5 B1 S1 102.2(10) . . ?
C25 B1 S1 116.4(12) . . ?
C31 B1 S1 105.2(10) . . ?
N10 B2 C87 114.5(12) . . ?
N10 B2 C93 106.0(11) . . ?
C87 B2 C93 110.7(13) . . ?
N10 B2 S2 100.6(10) . . ?
C87 B2 S2 110.6(11) . . ?
C93 B2 S2 114.0(10) . . ?
N1 C1 C2 107.7(14) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.3(14) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 104.7(14) . . ?
N1 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N3 C4 C3 110.5(14) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 109.8(13) . . ?
N1 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 C5 107.9(13) . . ?
N4 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N4 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C12 C7 N2 122.4(15) . . ?
C12 C7 C8 114.4(18) . . ?
N2 C7 C8 123.0(16) . . ?
F1 C8 C9 119.5(16) . . ?
F1 C8 C7 118.5(18) . . ?
C9 C8 C7 122(2) . . ?
C8 C9 C10 122.2(17) . . ?
C8 C9 F2 118(2) . . ?
C10 C9 F2 119.1(19) . . ?
C11 C10 C9 119.8(19) . . ?
C11 C10 F3 120.3(19) . . ?
C9 C10 F3 119.9(17) . . ?
C10 C11 F4 119.9(18) . . ?
C10 C11 C12 119.5(19) . . ?
F4 C11 C12 120.6(16) . . ?
F5 C12 C7 123.4(17) . . ?
F5 C12 C11 114.6(18) . . ?
C7 C12 C11 122.0(16) . . ?
C18 C13 N3 124.1(13) . . ?
C18 C13 C14 114.7(13) . . ?
N3 C13 C14 120.9(13) . . ?
F6 C14 C15 117.9(12) . . ?
F6 C14 C13 120.1(12) . . ?
C15 C14 C13 121.9(13) . . ?
F7 C15 C14 121.7(13) . . ?
F7 C15 C16 119.1(13) . . ?
C14 C15 C16 119.1(13) . . ?
F8 C16 C17 121.6(15) . . ?
F8 C16 C15 118.0(13) . . ?
C17 C16 C15 120.3(14) . . ?
F9 C17 C16 120.0(13) . . ?
F9 C17 C18 122.2(13) . . ?
C16 C17 C18 117.6(14) . . ?
C13 C18 F10 119.1(12) . . ?
C13 C18 C17 125.6(13) . . ?
F10 C18 C17 114.8(12) . . ?
C20 C19 C24 115.7(14) . . ?
C20 C19 N4 123.0(15) . . ?
C24 C19 N4 120.9(15) . . ?
C19 C20 F11 120.5(14) . . ?
C19 C20 C21 122.2(15) . . ?
F11 C20 C21 117.1(14) . . ?
C20 C21 F12 119.7(14) . . ?
C20 C21 C22 119.4(15) . . ?
F12 C21 C22 120.8(14) . . ?
C23 C22 F13 121.3(15) . . ?
C23 C22 C21 120.7(16) . . ?
F13 C22 C21 117.9(14) . . ?
C22 C23 F14 121.7(15) . . ?
C22 C23 C24 118.9(15) . . ?
F14 C23 C24 119.3(13) . . ?
F15 C24 C19 120.7(13) . . ?
F15 C24 C23 117.2(13) . . ?
C19 C24 C23 122.0(14) . . ?
C26 C25 C30 112.1(15) . . ?
C26 C25 B1 127.8(13) . . ?
C30 C25 B1 120.1(14) . . ?
C25 C26 C27 123.0(14) . . ?
C25 C26 F16 124.4(14) . . ?
C27 C26 F16 112.6(13) . . ?
F17 C27 C28 117.5(15) . . ?
F17 C27 C26 119.7(14) . . ?
C28 C27 C26 122.8(14) . . ?
F18 C28 C27 123.1(15) . . ?
F18 C28 C29 120.8(15) . . ?
C27 C28 C29 115.5(15) . . ?
C30 C29 F19 121.6(13) . . ?
C30 C29 C28 119.1(15) . . ?
F19 C29 C28 118.0(16) . . ?
C29 C30 F20 116.2(13) . . ?
C29 C30 C25 126.5(14) . . ?
F20 C30 C25 117.0(13) . . ?
C36 C31 C32 112.6(14) . . ?
C36 C31 B1 126.3(15) . . ?
C32 C31 B1 121.0(13) . . ?
F21 C32 C33 116.4(15) . . ?
F21 C32 C31 119.1(15) . . ?
C33 C32 C31 124.5(15) . . ?
F22 C33 C32 121.9(14) . . ?
F22 C33 C34 119.3(15) . . ?
C32 C33 C34 118.7(16) . . ?
F23 C34 C35 118.5(14) . . ?
F23 C34 C33 120.3(15) . . ?
C35 C34 C33 121.2(15) . . ?
F24 C35 C34 120.9(13) . . ?
F24 C35 C36 123.5(13) . . ?
C34 C35 C36 115.5(13) . . ?
C31 C36 C35 127.4(15) . . ?
C31 C36 F25 121.6(13) . . ?
C35 C36 F25 110.8(12) . . ?
C38 C37 C42 116.9(15) . . ?
C38 C37 S1 125.3(13) . . ?
C42 C37 S1 117.8(13) . . ?
C39 C38 C37 123.9(16) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 118.3(18) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 120.6(17) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 121.1(17) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 119.3(17) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C44 C43 C47 106.8(11) . . ?
C44 C43 C48 119.4(13) . . ?
C47 C43 C48 133.5(14) . . ?
C44 C43 Co1 71.8(9) . . ?
C47 C43 Co1 66.8(9) . . ?
C48 C43 Co1 130.6(14) . . ?
C43 C44 C45 108.5(11) . . ?
C43 C44 C49 126.9(14) . . ?
C45 C44 C49 124.5(13) . . ?
C43 C44 Co1 68.8(9) . . ?
C45 C44 Co1 69.0(9) . . ?
C49 C44 Co1 127.9(14) . . ?
C44 C45 C46 109.0(11) . . ?
C44 C45 C50 126.0(14) . . ?
C46 C45 C50 124.9(14) . . ?
C44 C45 Co1 71.6(9) . . ?
C46 C45 Co1 69.3(9) . . ?
C50 C45 Co1 128.5(14) . . ?
C45 C46 C47 106.0(11) . . ?
C45 C46 C51 130.1(14) . . ?
C47 C46 C51 123.9(13) . . ?
C45 C46 Co1 70.8(9) . . ?
C47 C46 Co1 67.1(9) . . ?
C51 C46 Co1 125.8(14) . . ?
C43 C47 C46 109.6(11) . . ?
C43 C47 C52 122.3(14) . . ?
C46 C47 C52 127.6(14) . . ?
C43 C47 Co1 72.6(9) . . ?
C46 C47 Co1 71.7(9) . . ?
C52 C47 Co1 128.8(14) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C57 C53 C54 107.2(14) . . ?
C57 C53 C58 121.5(16) . . ?
C54 C53 C58 131.3(17) . . ?
C57 C53 Co1 69.4(9) . . ?
C54 C53 Co1 70.3(9) . . ?
C58 C53 Co1 126.7(14) . . ?
C55 C54 C53 109.9(15) . . ?
C55 C54 C59 129.6(18) . . ?
C53 C54 C59 120.4(16) . . ?
C55 C54 Co1 71.1(11) . . ?
C53 C54 Co1 68.3(10) . . ?
C59 C54 Co1 126.0(14) . . ?
C54 C55 C56 109.3(16) . . ?
C54 C55 C60 130.3(17) . . ?
C56 C55 C60 120.2(17) . . ?
C54 C55 Co1 71.6(11) . . ?
C56 C55 Co1 69.7(10) . . ?
C60 C55 Co1 128.2(14) . . ?
C55 C56 C57 109.7(15) . . ?
C55 C56 C61 126.3(17) . . ?
C57 C56 C61 123.9(16) . . ?
C55 C56 Co1 70.7(10) . . ?
C57 C56 Co1 68.8(9) . . ?
C61 C56 Co1 128.0(14) . . ?
C53 C57 C56 103.7(14) . . ?
C53 C57 C62 127.8(17) . . ?
C56 C57 C62 128.1(17) . . ?
C53 C57 Co1 69.3(9) . . ?
C56 C57 Co1 69.4(9) . . ?
C62 C57 Co1 130.6(15) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C64 110.1(12) . . ?
N6 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
N6 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
N7 C64 C63 108.3(12) . . ?
N7 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
N7 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
N6 C65 C66 110.6(12) . . ?
N6 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
N6 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N8 C66 C65 109.5(12) . . ?
N8 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
N8 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
N6 C67 C68 109.1(12) . . ?
N6 C67 H67A 109.9 . . ?
C68 C67 H67A 109.9 . . ?
N6 C67 H67B 109.9 . . ?
C68 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
N9 C68 C67 109.6(12) . . ?
N9 C68 H68A 109.8 . . ?
C67 C68 H68A 109.8 . . ?
N9 C68 H68B 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C74 C69 C70 115.7(13) . . ?
C74 C69 N7 122.5(12) . . ?
C70 C69 N7 121.9(13) . . ?
F26 C70 C71 117.9(14) . . ?
F26 C70 C69 119.5(14) . . ?
C71 C70 C69 122.6(15) . . ?
C72 C71 C70 122.0(14) . . ?
C72 C71 F27 119.4(13) . . ?
C70 C71 F27 118.6(14) . . ?
F28 C72 C71 121.2(14) . . ?
F28 C72 C73 123.1(14) . . ?
C71 C72 C73 115.6(14) . . ?
C72 C73 F29 117.2(13) . . ?
C72 C73 C74 123.6(14) . . ?
F29 C73 C74 118.9(13) . . ?
F30 C74 C69 120.8(12) . . ?
F30 C74 C73 119.0(12) . . ?
C69 C74 C73 120.2(13) . . ?
C76 C75 N8 125.5(12) . . ?
C76 C75 C80 114.5(12) . . ?
N8 C75 C80 120.0(12) . . ?
F31 C76 C75 118.1(12) . . ?
F31 C76 C77 117.7(13) . . ?
C75 C76 C77 124.1(14) . . ?
F32 C77 C78 121.7(14) . . ?
F32 C77 C76 119.7(14) . . ?
C78 C77 C76 118.5(14) . . ?
C77 C78 F33 120.1(13) . . ?
C77 C78 C79 120.8(14) . . ?
F33 C78 C79 119.1(14) . . ?
C80 C79 F34 119.5(13) . . ?
C80 C79 C78 120.2(15) . . ?
F34 C79 C78 120.2(13) . . ?
C79 C80 F35 121.5(13) . . ?
C79 C80 C75 121.9(13) . . ?
F35 C80 C75 116.6(11) . . ?
C82 C81 C86 115.7(13) . . ?
C82 C81 N9 123.2(12) . . ?
C86 C81 N9 121.0(13) . . ?
F36 C82 C81 118.9(12) . . ?
F36 C82 C83 117.1(12) . . ?
C81 C82 C83 123.9(14) . . ?
F37 C83 C82 120.5(13) . . ?
F37 C83 C84 119.9(13) . . ?
C82 C83 C84 119.6(14) . . ?
C85 C84 F38 122.3(14) . . ?
C85 C84 C83 118.5(15) . . ?
F38 C84 C83 119.0(13) . . ?
C84 C85 F39 119.4(16) . . ?
C84 C85 C86 122.3(15) . . ?
F39 C85 C86 118.2(16) . . ?
F40 C86 C81 120.7(15) . . ?
F40 C86 C85 119.7(15) . . ?
C81 C86 C85 119.6(14) . . ?
C92 C87 C88 111.5(14) . . ?
C92 C87 B2 120.4(14) . . ?
C88 C87 B2 127.9(14) . . ?
F41 C88 C89 115.3(13) . . ?
F41 C88 C87 121.0(13) . . ?
C89 C88 C87 123.7(14) . . ?
C90 C89 F42 119.5(13) . . ?
C90 C89 C88 122.0(15) . . ?
F42 C89 C88 118.5(13) . . ?
C89 C90 F43 123.3(15) . . ?
C89 C90 C91 118.7(14) . . ?
F43 C90 C91 117.9(15) . . ?
F44 C91 C92 121.6(15) . . ?
F44 C91 C90 120.2(15) . . ?
C92 C91 C90 118.2(14) . . ?
F45 C92 C91 115.3(13) . . ?
F45 C92 C87 119.0(13) . . ?
C91 C92 C87 125.7(14) . . ?
C98 C93 C94 111.7(14) . . ?
C98 C93 B2 118.5(12) . . ?
C94 C93 B2 129.6(13) . . ?
F46 C94 C95 116.6(15) . . ?
F46 C94 C93 119.1(16) . . ?
C95 C94 C93 124.3(15) . . ?
F47 C95 C96 123.3(17) . . ?
F47 C95 C94 119.3(17) . . ?
C96 C95 C94 117.1(15) . . ?
C97 C96 C95 123.5(16) . . ?
C97 C96 F48 117.9(17) . . ?
C95 C96 F48 118.2(16) . . ?
C96 C97 F49 123.7(16) . . ?
C96 C97 C98 118.1(15) . . ?
F49 C97 C98 118.0(14) . . ?
F50 C98 C97 115.5(12) . . ?
F50 C98 C93 118.9(12) . . ?
C97 C98 C93 125.0(14) . . ?
C103 C99 C100 116.2(14) . . ?
C103 C99 S2 120.4(12) . . ?
C100 C99 S2 123.4(13) . . ?
C99 C100 C132 120.2(16) . . ?
C99 C100 H100 119.9 . . ?
C132 C100 H100 119.9 . . ?
C102 C101 C132 119.7(16) . . ?
C102 C101 H101 120.2 . . ?
C132 C101 H101 120.2 . . ?
C101 C102 C103 118.4(17) . . ?
C101 C102 H102 120.8 . . ?
C103 C102 H102 120.8 . . ?
C99 C103 C102 124.9(16) . . ?
C99 C103 H103 117.6 . . ?
C102 C103 H103 117.6 . . ?
C108 C104 C105 108.0(9) . . ?
C108 C104 C109 121.9(11) . . ?
C105 C104 C109 130.0(11) . . ?
C108 C104 Co2 69.8(8) . . ?
C105 C104 Co2 71.7(8) . . ?
C109 C104 Co2 127.6(11) . . ?
C106 C105 C104 107.7(9) . . ?
C106 C105 C110 127.6(11) . . ?
C104 C105 C110 124.6(11) . . ?
C106 C105 Co2 69.0(8) . . ?
C104 C105 Co2 68.2(8) . . ?
C110 C105 Co2 126.8(11) . . ?
C105 C106 C107 108.6(9) . . ?
C105 C106 C111 124.2(11) . . ?
C107 C106 C111 126.9(11) . . ?
C105 C106 Co2 71.1(8) . . ?
C107 C106 Co2 70.4(8) . . ?
C111 C106 Co2 129.6(11) . . ?
C106 C107 C108 107.2(9) . . ?
C106 C107 C112 125.1(11) . . ?
C108 C107 C112 127.7(11) . . ?
C106 C107 Co2 69.5(8) . . ?
C108 C107 Co2 68.6(8) . . ?
C112 C107 Co2 126.7(11) . . ?
C104 C108 C107 108.4(9) . . ?
C104 C108 C113 128.7(11) . . ?
C107 C108 C113 122.7(11) . . ?
C104 C108 Co2 69.7(8) . . ?
C107 C108 Co2 70.9(8) . . ?
C113 C108 Co2 129.2(11) . . ?
C104 C109 H10A 109.5 . . ?
C104 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C104 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C105 C110 H11D 109.5 . . ?
C105 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C105 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C106 C111 H11J 109.5 . . ?
C106 C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C106 C111 H11L 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
C107 C112 H11M 109.5 . . ?
C107 C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C107 C112 H11O 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C108 C113 H11G 109.5 . . ?
C108 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C108 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C115 C114 C118 108.8(9) . . ?
C115 C114 C119 124.5(11) . . ?
C118 C114 C119 126.6(11) . . ?
C115 C114 Co2 71.3(8) . . ?
C118 C114 Co2 69.6(8) . . ?
C119 C114 Co2 127.1(11) . . ?
C116 C115 C114 105.9(9) . . ?
C116 C115 C120 127.4(11) . . ?
C114 C115 C120 126.7(11) . . ?
C116 C115 Co2 69.5(8) . . ?
C114 C115 Co2 68.7(8) . . ?
C120 C115 Co2 126.8(11) . . ?
C115 C116 C117 110.4(9) . . ?
C115 C116 C121 125.2(11) . . ?
C117 C116 C121 124.4(11) . . ?
C115 C116 Co2 70.7(8) . . ?
C117 C116 Co2 68.2(8) . . ?
C121 C116 Co2 126.2(11) . . ?
C118 C117 C116 106.6(9) . . ?
C118 C117 C122 123.7(11) . . ?
C116 C117 C122 128.7(11) . . ?
C118 C117 Co2 70.6(8) . . ?
C116 C117 Co2 71.4(8) . . ?
C122 C117 Co2 131.5(12) . . ?
C117 C118 C114 108.1(9) . . ?
C117 C118 C123 129.7(11) . . ?
C114 C118 C123 122.2(11) . . ?
C117 C118 Co2 68.9(8) . . ?
C114 C118 Co2 69.7(8) . . ?
C123 C118 Co2 127.4(11) . . ?
C114 C119 H11A 109.5 . . ?
C114 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C114 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C115 C120 H12A 109.5 . . ?
C115 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C115 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12L 109.5 . . ?
C116 C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
C116 C121 H12N 109.5 . . ?
H12L C121 H12N 109.5 . . ?
H12M C121 H12N 109.5 . . ?
C117 C122 H12I 109.5 . . ?
C117 C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
C117 C122 H12K 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C118 C123 H12D 109.5 . . ?
C118 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C118 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C125 C124 H12R 109.5 . . ?
C125 C124 H12S 109.5 . . ?
H12R C124 H12S 109.5 . . ?
C125 C124 H12T 109.5 . . ?
H12R C124 H12T 109.5 . . ?
H12S C124 H12T 109.5 . . ?
O2 C125 C124 109.5(14) . . ?
O2 C125 H12U 109.8 . . ?
C124 C125 H12U 109.8 . . ?
O2 C125 H12V 109.8 . . ?
C124 C125 H12V 109.8 . . ?
H12U C125 H12V 108.2 . . ?
O2 C126 C127 107.1(14) . . ?
O2 C126 H12G 110.3 . . ?
C127 C126 H12G 110.3 . . ?
O2 C126 H12H 110.3 . . ?
C127 C126 H12H 110.3 . . ?
H12G C126 H12H 108.6 . . ?
C126 C127 H12O 109.5 . . ?
C126 C127 H12P 109.5 . . ?
H12O C127 H12P 109.5 . . ?
C126 C127 H12Q 109.5 . . ?
H12O C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
C129 C128 H12W 109.5 . . ?
C129 C128 H4 109.5 . . ?
H12W C128 H4 109.5 . . ?
C129 C128 H2 109.5 . . ?
H12W C128 H2 109.5 . . ?
H4 C128 H2 109.5 . . ?
O1 C129 C128 108.8(16) . . ?
O1 C129 H3 109.9 . . ?
C128 C129 H3 109.9 . . ?
O1 C129 H1 109.9 . . ?
C128 C129 H1 109.9 . . ?
H3 C129 H1 108.3 . . ?
O1 C130 C131 112.7(15) . . ?
O1 C130 H13A 109.1 . . ?
C131 C130 H13A 109.1 . . ?
O1 C130 H13B 109.1 . . ?
C131 C130 H13B 109.1 . . ?
H13A C130 H13B 107.8 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C101 C132 C100 120.6(16) . . ?
C101 C132 H132 119.7 . . ?
C100 C132 H132 119.7 . . ?
C47 Co1 C53 113.9(6) . . ?
C47 Co1 C57 113.6(6) . . ?
C53 Co1 C57 41.3(6) . . ?
C47 Co1 C46 41.2(3) . . ?
C53 Co1 C46 142.1(6) . . ?
C57 Co1 C46 112.9(6) . . ?
C47 Co1 C56 143.4(6) . . ?
C53 Co1 C56 67.7(7) . . ?
C57 Co1 C56 41.8(6) . . ?
C46 Co1 C56 113.8(6) . . ?
C47 Co1 C43 40.6(3) . . ?
C53 Co1 C43 113.0(6) . . ?
C57 Co1 C43 141.5(6) . . ?
C46 Co1 C43 68.4(6) . . ?
C56 Co1 C43 175.7(6) . . ?
C47 Co1 C45 67.7(6) . . ?
C53 Co1 C45 177.9(6) . . ?
C57 Co1 C45 139.9(6) . . ?
C46 Co1 C45 40.0(3) . . ?
C56 Co1 C45 112.0(6) . . ?
C43 Co1 C45 67.1(5) . . ?
C47 Co1 C55 176.8(6) . . ?
C53 Co1 C55 67.3(7) . . ?
C57 Co1 C55 69.3(7) . . ?
C46 Co1 C55 139.6(6) . . ?
C56 Co1 C55 39.6(6) . . ?
C43 Co1 C55 136.3(6) . . ?
C45 Co1 C55 111.1(6) . . ?
C47 Co1 C54 141.7(6) . . ?
C53 Co1 C54 41.4(6) . . ?
C57 Co1 C54 69.0(7) . . ?
C46 Co1 C54 176.2(6) . . ?
C56 Co1 C54 65.1(7) . . ?
C43 Co1 C54 112.4(6) . . ?
C45 Co1 C54 136.5(6) . . ?
C55 Co1 C54 37.3(6) . . ?
C47 Co1 C44 66.9(6) . . ?
C53 Co1 C44 139.4(6) . . ?
C57 Co1 C44 179.0(6) . . ?
C46 Co1 C44 66.9(5) . . ?
C56 Co1 C44 137.3(6) . . ?
C43 Co1 C44 39.4(3) . . ?
C45 Co1 C44 39.4(3) . . ?
C55 Co1 C44 110.2(6) . . ?
C54 Co1 C44 111.1(6) . . ?
C117 Co2 C104 145.0(5) . . ?
C117 Co2 C108 114.6(5) . . ?
C104 Co2 C108 40.5(3) . . ?
C117 Co2 C114 68.5(5) . . ?
C104 Co2 C114 110.6(5) . . ?
C108 Co2 C114 136.0(5) . . ?
C117 Co2 C118 40.5(3) . . ?
C104 Co2 C118 115.2(5) . . ?
C108 Co2 C118 111.3(5) . . ?
C114 Co2 C118 40.7(3) . . ?
C117 Co2 C106 134.6(5) . . ?
C104 Co2 C106 67.8(5) . . ?
C108 Co2 C106 67.7(5) . . ?
C114 Co2 C106 143.6(5) . . ?
C118 Co2 C106 174.6(4) . . ?
C117 Co2 C107 110.2(5) . . ?
C104 Co2 C107 68.0(5) . . ?
C108 Co2 C107 40.4(3) . . ?
C114 Co2 C107 175.8(5) . . ?
C118 Co2 C107 135.8(5) . . ?
C106 Co2 C107 40.1(3) . . ?
C117 Co2 C116 40.4(3) . . ?
C104 Co2 C116 173.6(4) . . ?
C108 Co2 C116 145.5(4) . . ?
C114 Co2 C116 66.5(5) . . ?
C118 Co2 C116 66.7(5) . . ?
C106 Co2 C116 110.8(5) . . ?
C107 Co2 C116 115.3(5) . . ?
C117 Co2 C105 173.8(4) . . ?
C104 Co2 C105 40.1(3) . . ?
C108 Co2 C105 67.3(5) . . ?
C114 Co2 C105 114.6(5) . . ?
C118 Co2 C105 145.2(5) . . ?
C106 Co2 C105 39.9(3) . . ?
C107 Co2 C105 67.1(5) . . ?
C116 Co2 C105 134.9(5) . . ?
C117 Co2 C115 68.7(5) . . ?
C104 Co2 C115 134.3(5) . . ?
C108 Co2 C115 174.5(4) . . ?
C114 Co2 C115 40.1(3) . . ?
C118 Co2 C115 68.0(5) . . ?
C106 Co2 C115 113.5(5) . . ?
C107 Co2 C115 143.7(5) . . ?
C116 Co2 C115 39.8(3) . . ?
C105 Co2 C115 109.8(5) . . ?
C1 N1 C5 111.8(12) . . ?
C1 N1 C3 111.2(13) . . ?
C5 N1 C3 109.8(13) . . ?
C1 N1 V1 109.2(10) . . ?
C5 N1 V1 106.0(9) . . ?
C3 N1 V1 108.7(9) . . ?
C7 N2 C2 109.2(13) . . ?
C7 N2 V1 127.8(10) . . ?
C2 N2 V1 122.0(10) . . ?
C13 N3 C4 113.6(12) . . ?
C13 N3 V1 126.0(10) . . ?
C4 N3 V1 119.5(10) . . ?
C19 N4 C6 111.7(12) . . ?
C19 N4 V1 127.5(11) . . ?
C6 N4 V1 120.2(10) . . ?
B1 N5 V1 171.4(11) . . ?
C63 N6 C65 114.1(12) . . ?
C63 N6 C67 113.6(12) . . ?
C65 N6 C67 111.1(11) . . ?
C63 N6 V2 106.2(9) . . ?
C65 N6 V2 105.5(9) . . ?
C67 N6 V2 105.6(8) . . ?
C69 N7 C64 110.6(11) . . ?
C69 N7 V2 127.8(9) . . ?
C64 N7 V2 120.6(9) . . ?
C75 N8 C66 108.9(11) . . ?
C75 N8 V2 128.5(9) . . ?
C66 N8 V2 119.9(9) . . ?
C81 N9 C68 111.0(11) . . ?
C81 N9 V2 127.9(9) . . ?
C68 N9 V2 120.0(9) . . ?
B2 N10 V2 173.9(10) . . ?
C129 O1 C130 115.4(15) . . ?
C125 O2 C126 112.0(13) . . ?
C37 S1 B1 106.8(7) . . ?
C99 S2 B2 106.8(7) . . ?
N5 V1 N2 99.5(6) . . ?
N5 V1 N4 103.5(6) . . ?
N2 V1 N4 114.7(6) . . ?
N5 V1 N3 102.9(5) . . ?
N2 V1 N3 117.1(5) . . ?
N4 V1 N3 115.6(6) . . ?
N5 V1 N1 176.1(6) . . ?
N2 V1 N1 76.8(5) . . ?
N4 V1 N1 79.3(5) . . ?
N3 V1 N1 77.9(5) . . ?
N10 V2 N9 104.0(5) . . ?
N10 V2 N8 98.6(5) . . ?
N9 V2 N8 114.5(5) . . ?
N10 V2 N7 102.2(5) . . ?
N9 V2 N7 115.5(5) . . ?
N8 V2 N7 118.2(5) . . ?
N10 V2 N6 177.0(5) . . ?
N9 V2 N6 78.6(5) . . ?
N8 V2 N6 78.7(5) . . ?
N7 V2 N6 77.9(4) . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.140

