# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rds209_0ma
_database_code_depnum_ccdc_archive 'CCDC 1049244'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_date             2014-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 N4 O V, C H2 Cl2'
_chemical_formula_sum            'C27 H32 Cl2 N4 O V'
_chemical_formula_weight         550.40
_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'
Cl Cl 0.1484 0.1585 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5779(7)
_cell_length_b                   12.0788(10)
_cell_length_c                   12.8219(11)
_cell_angle_alpha                79.362(4)
_cell_angle_beta                 78.253(4)
_cell_angle_gamma                79.424(4)
_cell_volume                     1263.52(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      39.199
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0447 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.8669.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.212
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43863
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                8578
_reflns_number_total             9191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H1AC)=Sof(H1AD)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=FVAR(1)
 Fixed Sof: Cl1(0.55) Cl2(0.55) Cl1A(0.45) Cl2A(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1A(H1AC,H1AD)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C16(H16), C19(H19)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.49764(2) 0.37668(2) 0.28518(2) 0.00941(5) Uani 1 1 d . . . . .
O1 O 0.42088(9) 0.29724(7) 0.22730(6) 0.01508(14) Uani 1 1 d . . . . .
N1 N 0.50805(10) 0.30339(7) 0.44025(7) 0.01157(14) Uani 1 1 d . . . . .
N2 N 0.32450(10) 0.50072(7) 0.34083(7) 0.01193(14) Uani 1 1 d . . . . .
N3 N 0.55113(10) 0.51253(7) 0.17297(7) 0.01143(14) Uani 1 1 d . . . . .
N4 N 0.73620(10) 0.31943(7) 0.27720(7) 0.01114(14) Uani 1 1 d . . . . .
C1 C 0.42619(12) 0.33925(8) 0.53103(8) 0.01263(16) Uani 1 1 d . . . . .
C2 C 0.31013(12) 0.43725(9) 0.53100(8) 0.01399(17) Uani 1 1 d . . . . .
H2 H 0.2553 0.4533 0.6000 0.017 Uiso 1 1 calc R . . . .
C3 C 0.26378(11) 0.51480(8) 0.44314(8) 0.01255(16) Uani 1 1 d . . . . .
C4 C 0.28060(12) 0.57768(8) 0.25022(8) 0.01218(16) Uani 1 1 d . . . . .
C5 C 0.12776(12) 0.63980(9) 0.24306(9) 0.01501(17) Uani 1 1 d . . . . .
H5 H 0.0429 0.6310 0.3030 0.018 Uiso 1 1 calc R . . . .
C6 C 0.09657(13) 0.71429(9) 0.15032(9) 0.01586(18) Uani 1 1 d . . . . .
C7 C 0.21662(13) 0.71843(9) 0.05835(8) 0.01506(17) Uani 1 1 d . . . . .
C8 C 0.36583(12) 0.64959(9) 0.06180(8) 0.01415(17) Uani 1 1 d . . . . .
H8 H 0.4438 0.6479 -0.0024 0.017 Uiso 1 1 calc R . . . .
C9 C 0.40324(11) 0.58308(8) 0.15754(8) 0.01185(16) Uani 1 1 d . . . . .
C10 C 0.69685(12) 0.53454(8) 0.12067(8) 0.01238(16) Uani 1 1 d . . . . .
C11 C 0.83993(12) 0.46871(9) 0.14705(8) 0.01366(16) Uani 1 1 d . . . . .
H11 H 0.9364 0.4950 0.1085 0.016 Uiso 1 1 calc R . . . .
C12 C 0.86043(11) 0.36955(8) 0.22233(8) 0.01209(16) Uani 1 1 d . . . . .
C13 C 1.03100(12) 0.32596(9) 0.24044(9) 0.01619(18) Uani 1 1 d . . . . .
H13A H 1.0295 0.2886 0.3152 0.024 Uiso 1 1 calc GR . . . .
H13B H 1.0919 0.3899 0.2263 0.024 Uiso 1 1 calc GR . . . .
H13C H 1.0823 0.2710 0.1916 0.024 Uiso 1 1 calc GR . . . .
C14 C 0.75128(12) 0.21357(8) 0.34643(8) 0.01148(15) Uani 1 1 d . . . . .
C15 C 0.62622(11) 0.20485(8) 0.43635(8) 0.01174(15) Uani 1 1 d . . . . .
C16 C 0.62101(12) 0.10073(9) 0.50485(9) 0.01450(17) Uani 1 1 d . . . . .
H16 H 0.5351 0.0938 0.5644 0.017 Uiso 1 1 calc R . . . .
C17 C 0.73912(13) 0.00704(9) 0.48763(9) 0.01567(18) Uani 1 1 d . . . . .
C18 C 0.86211(13) 0.01512(9) 0.39710(9) 0.01542(17) Uani 1 1 d . . . . .
C19 C 0.86538(12) 0.11790(8) 0.32660(8) 0.01406(17) Uani 1 1 d . . . . .
H19 H 0.9466 0.1229 0.2640 0.017 Uiso 1 1 calc R . . . .
C20 C 0.98891(15) -0.08613(9) 0.37609(11) 0.0215(2) Uani 1 1 d . . . . .
H20A H 1.0464 -0.1098 0.4371 0.032 Uiso 1 1 calc GR . . . .
H20B H 1.0652 -0.0654 0.3103 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.9376 -0.1491 0.3672 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.73484(15) -0.10083(10) 0.56800(11) 0.0225(2) Uani 1 1 d . . . . .
H21A H 0.8254 -0.1123 0.6067 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.7430 -0.1657 0.5301 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.6333 -0.0947 0.6195 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.71906(13) 0.63543(10) 0.03329(9) 0.0194(2) Uani 1 1 d . . . . .
H22A H 0.6955 0.6193 -0.0336 0.029 Uiso 1 1 calc GR . . . .
H22B H 0.8305 0.6499 0.0214 0.029 Uiso 1 1 calc GR . . . .
H22C H 0.6456 0.7027 0.0552 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.18683(15) 0.79636(10) -0.04384(9) 0.0203(2) Uani 1 1 d . . . . .
H23A H 0.0915 0.7800 -0.0658 0.030 Uiso 1 1 calc GR . . . .
H23B H 0.2807 0.7842 -0.1008 0.030 Uiso 1 1 calc GR . . . .
H23C H 0.1689 0.8758 -0.0315 0.030 Uiso 1 1 calc GR . . . .
C24 C -0.06377(14) 0.79030(11) 0.15117(10) 0.0233(2) Uani 1 1 d . . . . .
H24A H -0.1418 0.7610 0.2124 0.035 Uiso 1 1 calc GR . . . .
H24B H -0.1020 0.7916 0.0839 0.035 Uiso 1 1 calc GR . . . .
H24C H -0.0518 0.8677 0.1578 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.14829(13) 0.61900(9) 0.47296(9) 0.01669(18) Uani 1 1 d . . . . .
H25A H 0.1698 0.6848 0.4177 0.025 Uiso 1 1 calc GR . . . .
H25B H 0.1626 0.6340 0.5427 0.025 Uiso 1 1 calc GR . . . .
H25C H 0.0374 0.6059 0.4779 0.025 Uiso 1 1 calc GR . . . .
C27 C 0.45829(14) 0.28008(10) 0.64060(9) 0.01825(19) Uani 1 1 d . . . . .
H27A H 0.3939 0.2181 0.6657 0.027 Uiso 1 1 calc GR . . . .
H27B H 0.4289 0.3349 0.6916 0.027 Uiso 1 1 calc GR . . . .
H27C H 0.5729 0.2489 0.6357 0.027 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.24599(11) 0.05190(8) 0.10249(7) 0.02285(14) Uani 0.55 1 d . . P A 1
Cl2 Cl 0.55422(14) -0.02896(9) 0.17543(9) 0.03004(17) Uani 0.55 1 d . . P A 1
C1A C 0.43510(18) 0.08627(12) 0.11185(12) 0.0286(3) Uani 1 1 d . . . . .
H1AA H 0.4931 0.1107 0.0385 0.034 Uiso 0.28(19) 1 calc R . P A 1
H1AB H 0.4168 0.1509 0.1527 0.034 Uiso 0.28(19) 1 calc R . P A 1
H1AC H 0.4125 0.1554 0.1468 0.034 Uiso 0.72(19) 1 calc R . P A 2
H1AD H 0.4941 0.1055 0.0377 0.034 Uiso 0.72(19) 1 calc R . P A 2
Cl1A Cl 0.2541(4) 0.0428(3) 0.1069(3) 0.1012(11) Uani 0.45 1 d . . P A 2
Cl2A Cl 0.5545(5) -0.0227(3) 0.1846(3) 0.1145(14) Uani 0.45 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.6120(8) . ?
V1 N1 2.0344(9) . ?
V1 N2 2.0264(9) . ?
V1 N3 2.0271(9) . ?
V1 N4 2.0242(9) . ?
N1 C1 1.3331(13) . ?
N1 C15 1.4160(12) . ?
N2 C3 1.3388(13) . ?
N2 C4 1.4166(13) . ?
N3 C9 1.4205(12) . ?
N3 C10 1.3408(12) . ?
N4 C12 1.3309(12) . ?
N4 C14 1.4165(12) . ?
C1 C2 1.3999(14) . ?
C1 C27 1.5082(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.4002(14) . ?
C3 C25 1.5091(14) . ?
C4 C5 1.3975(14) . ?
C4 C9 1.4179(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3934(15) . ?
C6 C7 1.3987(15) . ?
C6 C24 1.5063(15) . ?
C7 C8 1.3966(14) . ?
C7 C23 1.5036(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3989(14) . ?
C10 C11 1.4016(14) . ?
C10 C22 1.5069(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.4007(14) . ?
C12 C13 1.5108(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.4087(14) . ?
C14 C19 1.3964(13) . ?
C15 C16 1.3972(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.3915(15) . ?
C17 C18 1.4025(16) . ?
C17 C21 1.5057(15) . ?
C18 C19 1.3955(14) . ?
C18 C20 1.5052(15) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl1 C1A 1.7784(18) . ?
Cl2 C1A 1.7448(17) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A H1AD 0.9900 . ?
C1A Cl1A 1.744(4) . ?
C1A Cl2A 1.758(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 N1 109.68(4) . . ?
O1 V1 N2 109.90(4) . . ?
O1 V1 N3 106.62(4) . . ?
O1 V1 N4 109.09(4) . . ?
N2 V1 N1 89.01(3) . . ?
N2 V1 N3 79.49(3) . . ?
N3 V1 N1 143.69(4) . . ?
N4 V1 N1 78.27(3) . . ?
N4 V1 N2 141.01(4) . . ?
N4 V1 N3 89.26(3) . . ?
C1 N1 V1 128.69(7) . . ?
C1 N1 C15 124.31(9) . . ?
C15 N1 V1 106.98(6) . . ?
C3 N2 V1 128.47(7) . . ?
C3 N2 C4 123.95(8) . . ?
C4 N2 V1 107.51(6) . . ?
C9 N3 V1 107.33(6) . . ?
C10 N3 V1 127.94(7) . . ?
C10 N3 C9 124.74(8) . . ?
C12 N4 V1 128.83(7) . . ?
C12 N4 C14 124.11(8) . . ?
C14 N4 V1 107.02(6) . . ?
N1 C1 C2 122.33(9) . . ?
N1 C1 C27 122.13(9) . . ?
C2 C1 C27 115.47(9) . . ?
C1 C2 H2 115.6 . . ?
C1 C2 C3 128.86(9) . . ?
C3 C2 H2 115.6 . . ?
N2 C3 C2 122.55(9) . . ?
N2 C3 C25 122.71(9) . . ?
C2 C3 C25 114.63(9) . . ?
N2 C4 C9 114.86(8) . . ?
C5 C4 N2 125.97(9) . . ?
C5 C4 C9 118.98(9) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.73(10) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 119.09(9) . . ?
C5 C6 C24 119.75(10) . . ?
C7 C6 C24 121.15(10) . . ?
C6 C7 C23 120.72(9) . . ?
C8 C7 C6 119.51(9) . . ?
C8 C7 C23 119.77(10) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.58(9) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 N3 114.00(8) . . ?
C8 C9 N3 127.32(9) . . ?
C8 C9 C4 118.57(9) . . ?
N3 C10 C11 122.40(9) . . ?
N3 C10 C22 122.49(9) . . ?
C11 C10 C22 115.04(9) . . ?
C10 C11 H11 115.5 . . ?
C12 C11 C10 129.02(9) . . ?
C12 C11 H11 115.5 . . ?
N4 C12 C11 121.86(9) . . ?
N4 C12 C13 122.21(9) . . ?
C11 C12 C13 115.89(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N4 114.13(8) . . ?
C19 C14 N4 125.98(9) . . ?
C19 C14 C15 119.50(9) . . ?
C14 C15 N1 113.91(8) . . ?
C16 C15 N1 126.76(9) . . ?
C16 C15 C14 119.01(9) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.32(10) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.65(9) . . ?
C16 C17 C21 119.35(10) . . ?
C18 C17 C21 120.99(10) . . ?
C17 C18 C20 120.33(10) . . ?
C19 C18 C17 119.30(9) . . ?
C19 C18 C20 120.37(10) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.12(10) . . ?
C18 C19 H19 119.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C27 H27A 109.5 . . ?
C1 C27 H27B 109.5 . . ?
C1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1 C1A H1AA 109.2 . . ?
Cl1 C1A H1AB 109.2 . . ?
Cl2 C1A Cl1 112.09(9) . . ?
Cl2 C1A H1AA 109.2 . . ?
Cl2 C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
H1AC C1A H1AD 108.1 . . ?
Cl1A C1A H1AC 109.6 . . ?
Cl1A C1A H1AD 109.6 . . ?
Cl1A C1A Cl2A 110.3(2) . . ?
Cl2A C1A H1AC 109.6 . . ?
Cl2A C1A H1AD 109.6 . . ?

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 N1 C1 C2 2.34(14) . . . . ?
V1 N1 C1 C27 -174.60(7) . . . . ?
V1 N1 C15 C14 30.39(10) . . . . ?
V1 N1 C15 C16 -142.96(9) . . . . ?
V1 N2 C3 C2 -3.23(14) . . . . ?
V1 N2 C3 C25 172.72(7) . . . . ?
V1 N2 C4 C5 147.88(9) . . . . ?
V1 N2 C4 C9 -27.14(10) . . . . ?
V1 N3 C9 C4 29.88(10) . . . . ?
V1 N3 C9 C8 -146.27(9) . . . . ?
V1 N3 C10 C11 -7.51(15) . . . . ?
V1 N3 C10 C22 175.83(8) . . . . ?
V1 N4 C12 C11 -8.97(15) . . . . ?
V1 N4 C12 C13 168.53(7) . . . . ?
V1 N4 C14 C15 -31.24(10) . . . . ?
V1 N4 C14 C19 141.50(9) . . . . ?
N1 C1 C2 C3 -2.76(17) . . . . ?
N1 C15 C16 C17 174.92(10) . . . . ?
N2 C4 C5 C6 179.55(10) . . . . ?
N2 C4 C9 N3 -1.86(12) . . . . ?
N2 C4 C9 C8 174.66(9) . . . . ?
N3 C10 C11 C12 4.43(18) . . . . ?
N4 C14 C15 N1 0.45(12) . . . . ?
N4 C14 C15 C16 174.35(9) . . . . ?
N4 C14 C19 C18 -175.40(9) . . . . ?
C1 N1 C15 C14 -147.77(9) . . . . ?
C1 N1 C15 C16 38.89(15) . . . . ?
C1 C2 C3 N2 3.23(17) . . . . ?
C1 C2 C3 C25 -173.03(10) . . . . ?
C3 N2 C4 C5 -34.94(15) . . . . ?
C3 N2 C4 C9 150.04(9) . . . . ?
C4 N2 C3 C2 -179.79(9) . . . . ?
C4 N2 C3 C25 -3.84(15) . . . . ?
C4 C5 C6 C7 6.58(16) . . . . ?
C4 C5 C6 C24 -172.27(10) . . . . ?
C5 C4 C9 N3 -177.25(9) . . . . ?
C5 C4 C9 C8 -0.74(14) . . . . ?
C5 C6 C7 C8 -1.13(16) . . . . ?
C5 C6 C7 C23 179.06(10) . . . . ?
C6 C7 C8 C9 -5.24(16) . . . . ?
C7 C8 C9 N3 -177.87(10) . . . . ?
C7 C8 C9 C4 6.14(15) . . . . ?
C9 N3 C10 C11 172.98(9) . . . . ?
C9 N3 C10 C22 -3.67(16) . . . . ?
C9 C4 C5 C6 -5.62(15) . . . . ?
C10 N3 C9 C4 -150.52(10) . . . . ?
C10 N3 C9 C8 33.33(16) . . . . ?
C10 C11 C12 N4 4.15(17) . . . . ?
C10 C11 C12 C13 -173.50(10) . . . . ?
C12 N4 C14 C15 146.53(10) . . . . ?
C12 N4 C14 C19 -40.73(15) . . . . ?
C14 N4 C12 C11 173.76(9) . . . . ?
C14 N4 C12 C13 -8.74(15) . . . . ?
C14 C15 C16 C17 1.88(15) . . . . ?
C15 N1 C1 C2 -179.92(9) . . . . ?
C15 N1 C1 C27 3.15(15) . . . . ?
C15 C14 C19 C18 -3.02(15) . . . . ?
C15 C16 C17 C18 -2.96(15) . . . . ?
C15 C16 C17 C21 175.70(10) . . . . ?
C16 C17 C18 C19 1.04(15) . . . . ?
C16 C17 C18 C20 -178.78(10) . . . . ?
C17 C18 C19 C14 1.94(15) . . . . ?
C19 C14 C15 N1 -172.80(9) . . . . ?
C19 C14 C15 C16 1.10(14) . . . . ?
C20 C18 C19 C14 -178.24(10) . . . . ?
C21 C17 C18 C19 -177.60(10) . . . . ?
C21 C17 C18 C20 2.58(15) . . . . ?
C22 C10 C11 C12 -178.68(11) . . . . ?
C23 C7 C8 C9 174.57(10) . . . . ?
C24 C6 C7 C8 177.70(11) . . . . ?
C24 C6 C7 C23 -2.10(17) . . . . ?
C27 C1 C2 C3 174.36(10) . . . . ?

_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_th002_0ma_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1049245'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_date             2014-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        Cr(TPP)(TiOTMTAA)(VOOMTAA)SbF6
_chemical_formula_moiety         'C92 H80 Cr N12 O2 Ti V, F6 Sb'
_chemical_formula_sum            'C92 H80 Cr F6 N12 O2 Sb Ti V'
_chemical_formula_weight         1772.27
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4365(8)
_cell_length_b                   22.6229(10)
_cell_length_c                   24.1293(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.861(2)
_cell_angle_gamma                90
_cell_volume                     9523.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    110.1
_cell_measurement_theta_max      25.284
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8833.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_preparation       'Solvent diffusion from C5 to DCM'
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            203167
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      110.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12900
_reflns_number_total             16810
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+44.6724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3A-Sb1A
 1.8 with sigma of 0.02
 Sb1A-F2A
 1.8 with sigma of 0.02
 Sb1A-F4A
 1.8 with sigma of 0.02
 Sb1A-F5A
 1.8 with sigma of 0.02
 Sb1A-F6A
 1.8 with sigma of 0.02
 Sb1A-F1A
 1.8 with sigma of 0.02
 Sb1-F3
 1.8 with sigma of 0.02
 Sb1-F1
 1.8 with sigma of 0.02
 Sb1-F6
 1.8 with sigma of 0.02
 Sb1-F2
 1.8 with sigma of 0.02
 Sb1-F4
 1.8 with sigma of 0.02
3. Others
 Sof(F4A)=Sof(F2A)=Sof(Sb1A)=Sof(F1A)=Sof(F3A)=Sof(F6A)=Sof(F5A)=1-FVAR(1)
 Sof(Sb1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F1)=Sof(F6)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C85(H85), C79(H79), C82(H82), C74(H74), C68(H68), C71(H71), C12(H12),
 C13(H13), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C18(H18), C17(H17),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C3(H3), C2(H2), C26(H26),
 C25(H25), C24(H24), C23(H23), C22(H22), C7(H7), C8(H8), C29(H29), C28(H28),
 C32(H32), C31(H31), C30(H30), C47(H47), C46(H46), C49(H49), C48(H48), C52(H52),
  C57(H57), C58(H58), C59(H59), C60(H60), C63(H63)
4.b Fitted hexagon refined as free rotating group:
 C56(C57,C58,C59,C60,C61)
4.c Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C88(H88A,H88B,H88C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C90(H90A,H90B,H90C),
 C89(H89A,H89B,H89C)
;
_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 0.75931(6) 0.34625(5) 0.66807(4) 0.0406(2) Uani 1 1 d . . . . .
Ti1 Ti 0.77997(6) 0.28573(5) 0.38036(4) 0.0394(2) Uani 1 1 d . . . . .
Cr1 Cr 0.76810(4) 0.31238(4) 0.52471(3) 0.0310(2) Uani 1 1 d . . . . .
O1 O 0.7739(2) 0.29838(17) 0.44738(15) 0.0370(8) Uani 1 1 d . . . . .
N10 N 0.8408(3) 0.3005(3) 0.7276(2) 0.0500(13) Uani 1 1 d . . . . .
N9 N 0.8355(3) 0.4106(2) 0.7008(2) 0.0485(12) Uani 1 1 d . . . . .
N12 N 0.6751(3) 0.4057(2) 0.65907(19) 0.0429(11) Uani 1 1 d . . . . .
N11 N 0.6797(3) 0.2941(2) 0.68268(19) 0.0395(11) Uani 1 1 d . . . . .
N3 N 0.6964(2) 0.3807(2) 0.49323(18) 0.0326(9) Uani 1 1 d . . . . .
N2 N 0.6769(2) 0.2579(2) 0.51033(18) 0.0329(10) Uani 1 1 d . . . . .
N1 N 0.8395(2) 0.2431(2) 0.55665(18) 0.0354(10) Uani 1 1 d . . . . .
N4 N 0.8592(2) 0.3671(2) 0.54106(17) 0.0341(10) Uani 1 1 d . . . . .
N5 N 0.8424(3) 0.2117(3) 0.3835(2) 0.0510(13) Uani 1 1 d . . . . .
N6 N 0.6968(3) 0.2272(2) 0.34016(19) 0.0458(12) Uani 1 1 d . . . . .
N7 N 0.7237(3) 0.3487(2) 0.3227(2) 0.0527(14) Uani 1 1 d . . . . .
N8 N 0.8679(3) 0.3336(3) 0.3695(2) 0.0525(13) Uani 1 1 d . . . . .
C86 C 0.8259(4) 0.4599(3) 0.6671(3) 0.0552(17) Uani 1 1 d . . . . .
C85 C 0.7533(4) 0.4786(3) 0.6342(3) 0.0530(16) Uani 1 1 d . . . . .
H85 H 0.7522 0.5109 0.6088 0.064 Uiso 1 1 calc R . . . .
C84 C 0.6808(4) 0.4574(3) 0.6323(3) 0.0501(15) Uani 1 1 d . . . . .
C87 C 0.6127(4) 0.4935(3) 0.5987(3) 0.0591(18) Uani 1 1 d . . . . .
H87A H 0.5684 0.4675 0.5824 0.089 Uiso 1 1 calc GR . . . .
H87B H 0.6240 0.5142 0.5667 0.089 Uiso 1 1 calc GR . . . .
H87C H 0.6012 0.5224 0.6249 0.089 Uiso 1 1 calc GR . . . .
C83 C 0.6076(3) 0.3830(3) 0.6667(2) 0.0423(13) Uani 1 1 d . . . . .
C78 C 0.6086(3) 0.3220(3) 0.6780(2) 0.0436(14) Uani 1 1 d . . . . .
C79 C 0.5453(3) 0.2964(3) 0.6874(3) 0.0470(14) Uani 1 1 d . . . . .
H79 H 0.5456 0.2551 0.6944 0.056 Uiso 1 1 calc R . . . .
C80 C 0.4811(4) 0.3294(3) 0.6870(3) 0.0519(16) Uani 1 1 d . . . . .
C81 C 0.4820(4) 0.3896(3) 0.6785(3) 0.0538(17) Uani 1 1 d . . . . .
C82 C 0.5447(4) 0.4158(3) 0.6697(3) 0.0521(16) Uani 1 1 d . . . . .
H82 H 0.5452 0.4576 0.6654 0.063 Uiso 1 1 calc R . . . .
C75 C 0.6925(4) 0.2357(3) 0.6807(2) 0.0465(14) Uani 1 1 d . . . . .
C74 C 0.7679(4) 0.2140(3) 0.6949(2) 0.0480(15) Uani 1 1 d . . . . .
H74 H 0.7713 0.1733 0.6861 0.058 Uiso 1 1 calc R . . . .
C73 C 0.8377(4) 0.2415(4) 0.7195(2) 0.0535(17) Uani 1 1 d . . . . .
C76 C 0.9092(4) 0.2042(4) 0.7340(3) 0.065(2) Uani 1 1 d . . . . .
H76A H 0.9477 0.2246 0.7209 0.098 Uiso 1 1 calc GR . . . .
H76B H 0.8969 0.1660 0.7140 0.098 Uiso 1 1 calc GR . . . .
H76C H 0.9295 0.1979 0.7764 0.098 Uiso 1 1 calc GR . . . .
C77 C 0.6282(4) 0.1905(3) 0.6613(3) 0.0519(15) Uani 1 1 d . . . . .
H77A H 0.6113 0.1800 0.6946 0.078 Uiso 1 1 calc GR . . . .
H77B H 0.6467 0.1549 0.6469 0.078 Uiso 1 1 calc GR . . . .
H77C H 0.5850 0.2073 0.6299 0.078 Uiso 1 1 calc GR . . . .
C91 C 0.4135(4) 0.2989(4) 0.6960(4) 0.080(2) Uani 1 1 d . . . . .
H91A H 0.4208 0.2560 0.6958 0.119 Uiso 1 1 calc GR . . . .
H91B H 0.3668 0.3098 0.6643 0.119 Uiso 1 1 calc GR . . . .
H91C H 0.4087 0.3110 0.7336 0.119 Uiso 1 1 calc GR . . . .
C92 C 0.4163(5) 0.4281(4) 0.6807(4) 0.088(3) Uani 1 1 d . . . . .
H92A H 0.3694 0.4157 0.6501 0.132 Uiso 1 1 calc GR . . . .
H92B H 0.4275 0.4694 0.6743 0.132 Uiso 1 1 calc GR . . . .
H92C H 0.4094 0.4242 0.7191 0.132 Uiso 1 1 calc GR . . . .
C88 C 0.8929(4) 0.4952(3) 0.6621(3) 0.0628(19) Uani 1 1 d . . . . .
H88A H 0.9071 0.5254 0.6929 0.094 Uiso 1 1 calc GR . . . .
H88B H 0.8787 0.5143 0.6236 0.094 Uiso 1 1 calc GR . . . .
H88C H 0.9366 0.4687 0.6666 0.094 Uiso 1 1 calc GR . . . .
C67 C 0.9033(4) 0.3943(4) 0.7442(3) 0.0580(18) Uani 1 1 d . . . . .
C68 C 0.9608(4) 0.4319(5) 0.7769(3) 0.078(3) Uani 1 1 d . . . . .
H68 H 0.9570 0.4730 0.7686 0.094 Uiso 1 1 calc R . . . .
C69 C 1.0237(5) 0.4105(6) 0.8214(3) 0.090(3) Uani 1 1 d . . . . .
C70 C 1.0291(5) 0.3504(6) 0.8354(3) 0.097(4) Uani 1 1 d . . . . .
C71 C 0.9693(4) 0.3117(4) 0.8057(3) 0.070(2) Uani 1 1 d . . . . .
H71 H 0.9709 0.2714 0.8170 0.085 Uiso 1 1 calc R . . . .
C72 C 0.9067(4) 0.3333(4) 0.7589(2) 0.0573(19) Uani 1 1 d . . . . .
O2 O 0.7635(2) 0.32896(17) 0.60299(15) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.7167(3) 0.4355(2) 0.4788(2) 0.0355(12) Uani 1 1 d . . . . .
C12 C 0.6496(3) 0.4714(3) 0.4563(3) 0.0412(13) Uani 1 1 d . . . . .
H12 H 0.6480 0.5109 0.4427 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5887(3) 0.4386(3) 0.4580(3) 0.0453(14) Uani 1 1 d . . . . .
H13 H 0.5366 0.4509 0.4467 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6186(3) 0.3813(3) 0.4805(2) 0.0363(12) Uani 1 1 d . . . . .
C15 C 0.5740(3) 0.3324(3) 0.4853(2) 0.0377(12) Uani 1 1 d . . . . .
C34 C 0.4393(3) 0.3392(3) 0.4157(3) 0.0534(16) Uani 1 1 d . . . . .
H34 H 0.4583 0.3327 0.3840 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3613(4) 0.3462(3) 0.4051(3) 0.0606(18) Uani 1 1 d . . . . .
H35 H 0.3271 0.3439 0.3661 0.073 Uiso 1 1 calc R . . . .
C36 C 0.3328(3) 0.3564(3) 0.4506(3) 0.0552(17) Uani 1 1 d . . . . .
H36 H 0.2792 0.3609 0.4429 0.066 Uiso 1 1 calc R . . . .
C37 C 0.3819(4) 0.3600(3) 0.5063(3) 0.0557(17) Uani 1 1 d . . . . .
H37 H 0.3626 0.3680 0.5375 0.067 Uiso 1 1 calc R . . . .
C38 C 0.4605(3) 0.3519(3) 0.5179(3) 0.0495(15) Uani 1 1 d . . . . .
H38 H 0.4941 0.3534 0.5571 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4898(3) 0.3417(3) 0.4729(3) 0.0412(13) Uani 1 1 d . . . . .
C16 C 0.6021(3) 0.2746(2) 0.4966(2) 0.0365(12) Uani 1 1 d . . . . .
C19 C 0.6787(3) 0.1972(3) 0.5131(2) 0.0369(12) Uani 1 1 d . . . . .
C18 C 0.6007(3) 0.1748(3) 0.5010(2) 0.0425(13) Uani 1 1 d . . . . .
H18 H 0.5855 0.1345 0.4993 0.051 Uiso 1 1 calc R . . . .
C17 C 0.5542(3) 0.2230(3) 0.4925(2) 0.0410(13) Uani 1 1 d . . . . .
H17 H 0.5004 0.2229 0.4852 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7448(3) 0.1626(3) 0.5291(2) 0.0384(12) Uani 1 1 d . . . . .
C39 C 0.7354(3) 0.0967(3) 0.5244(3) 0.0415(13) Uani 1 1 d . . . . .
C40 C 0.7311(5) 0.0696(3) 0.4725(3) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.7345 0.0927 0.4405 0.084 Uiso 1 1 calc R . . . .
C41 C 0.7219(6) 0.0093(4) 0.4664(4) 0.085(3) Uani 1 1 d . . . . .
H41 H 0.7159 -0.0086 0.4295 0.102 Uiso 1 1 calc R . . . .
C42 C 0.7214(4) -0.0254(3) 0.5132(4) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.7189 -0.0673 0.5100 0.084 Uiso 1 1 calc R . . . .
C43 C 0.7245(5) 0.0017(3) 0.5641(4) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.7210 -0.0214 0.5960 0.094 Uiso 1 1 calc R . . . .
C44 C 0.7326(5) 0.0626(3) 0.5703(3) 0.0659(19) Uani 1 1 d . . . . .
H44 H 0.7363 0.0806 0.6067 0.079 Uiso 1 1 calc R . . . .
C1 C 0.8189(3) 0.1848(3) 0.5526(2) 0.0391(13) Uani 1 1 d . . . . .
C4 C 0.9159(3) 0.2463(3) 0.5869(2) 0.0366(12) Uani 1 1 d . . . . .
C3 C 0.9442(3) 0.1870(3) 0.6034(3) 0.0458(14) Uani 1 1 d . . . . .
H3 H 0.9950 0.1765 0.6261 0.055 Uiso 1 1 calc R . . . .
C2 C 0.8856(3) 0.1494(3) 0.5810(2) 0.0457(14) Uani 1 1 d . . . . .
H2 H 0.8877 0.1075 0.5834 0.055 Uiso 1 1 calc R . . . .
C5 C 0.9603(3) 0.2982(3) 0.5976(2) 0.0412(13) Uani 1 1 d . . . . .
C21 C 1.0418(3) 0.2932(3) 0.6366(3) 0.0502(16) Uani 1 1 d . . . . .
C26 C 1.0657(4) 0.3242(4) 0.6883(3) 0.0607(19) Uani 1 1 d . . . . .
H26 H 1.0317 0.3506 0.6982 0.073 Uiso 1 1 calc R . . . .
C25 C 1.1409(5) 0.3166(5) 0.7264(3) 0.082(3) Uani 1 1 d . . . . .
H25 H 1.1569 0.3371 0.7627 0.099 Uiso 1 1 calc R . . . .
C24 C 1.1902(4) 0.2811(5) 0.7126(4) 0.084(3) Uani 1 1 d . . . . .
H24 H 1.2414 0.2780 0.7383 0.100 Uiso 1 1 calc R . . . .
C23 C 1.1678(4) 0.2491(4) 0.6614(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 1.2026 0.2226 0.6527 0.086 Uiso 1 1 calc R . . . .
C22 C 1.0944(3) 0.2557(3) 0.6227(3) 0.0567(17) Uani 1 1 d . . . . .
H22 H 1.0794 0.2349 0.5866 0.068 Uiso 1 1 calc R . . . .
C6 C 0.9337(3) 0.3534(3) 0.5734(2) 0.0406(13) Uani 1 1 d . . . . .
C7 C 0.9811(3) 0.4039(3) 0.5726(3) 0.0437(14) Uani 1 1 d . . . . .
H7 H 1.0346 0.4071 0.5925 0.052 Uiso 1 1 calc R . . . .
C8 C 0.9357(3) 0.4461(3) 0.5382(2) 0.0393(13) Uani 1 1 d . . . . .
H8 H 0.9516 0.4834 0.5281 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8584(3) 0.4230(3) 0.5200(2) 0.0378(12) Uani 1 1 d . . . . .
C10 C 0.7919(3) 0.4547(2) 0.4880(2) 0.0365(12) Uani 1 1 d . . . . .
C29 C 0.8026(5) 0.5732(4) 0.3818(4) 0.076(2) Uani 1 1 d . . . . .
H29 H 0.8019 0.5755 0.3423 0.091 Uiso 1 1 calc R . . . .
C28 C 0.8009(4) 0.5196(3) 0.4069(3) 0.0575(17) Uani 1 1 d . . . . .
H28 H 0.7993 0.4848 0.3845 0.069 Uiso 1 1 calc R . . . .
C27 C 0.8016(3) 0.5143(3) 0.4640(3) 0.0412(13) Uani 1 1 d . . . . .
C32 C 0.8048(4) 0.5657(3) 0.4957(3) 0.0582(17) Uani 1 1 d . . . . .
H32 H 0.8062 0.5634 0.5353 0.070 Uiso 1 1 calc R . . . .
C31 C 0.8059(4) 0.6201(3) 0.4705(4) 0.072(2) Uani 1 1 d . . . . .
H31 H 0.8072 0.6552 0.4923 0.086 Uiso 1 1 calc R . . . .
C30 C 0.8051(4) 0.6229(4) 0.4130(5) 0.079(3) Uani 1 1 d . . . . .
H30 H 0.8064 0.6603 0.3954 0.095 Uiso 1 1 calc R . . . .
C47 C 0.7826(6) 0.0599(3) 0.3250(3) 0.071(2) Uani 1 1 d . . . . .
H47 H 0.8037 0.0223 0.3214 0.085 Uiso 1 1 calc R . . . .
C46 C 0.8306(5) 0.1053(3) 0.3515(3) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.8845 0.0995 0.3647 0.075 Uiso 1 1 calc R . . . .
C45 C 0.7998(4) 0.1606(3) 0.3590(2) 0.0507(16) Uani 1 1 d . . . . .
C50 C 0.7205(4) 0.1691(3) 0.3364(2) 0.0475(15) Uani 1 1 d . . . . .
C49 C 0.6731(4) 0.1228(3) 0.3088(3) 0.0561(17) Uani 1 1 d . . . . .
H49 H 0.6193 0.1286 0.2935 0.067 Uiso 1 1 calc R . . . .
C48 C 0.7039(5) 0.0679(3) 0.3033(3) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.6713 0.0362 0.2849 0.080 Uiso 1 1 calc R . . . .
C51 C 0.6271(4) 0.2472(3) 0.3384(2) 0.0494(15) Uani 1 1 d . . . . .
C52 C 0.6109(4) 0.3075(4) 0.3326(3) 0.0571(18) Uani 1 1 d . . . . .
H52 H 0.5638 0.3181 0.3382 0.068 Uiso 1 1 calc R . . . .
C53 C 0.6509(4) 0.3550(3) 0.3203(3) 0.0601(19) Uani 1 1 d . . . . .
C56 C 0.7698(3) 0.3888(2) 0.3042(2) 0.0623(19) Uani 1 1 d . . . . .
C57 C 0.7419(3) 0.4326(2) 0.2623(2) 0.093(3) Uani 1 1 d G . . . .
H57 H 0.6882 0.4374 0.2442 0.112 Uiso 1 1 calc R . . . .
C58 C 0.7926(5) 0.4695(2) 0.2469(2) 0.127(5) Uani 1 1 d G . . . .
H58 H 0.7736 0.4994 0.2182 0.153 Uiso 1 1 calc R . . . .
C59 C 0.8712(4) 0.4625(3) 0.2733(3) 0.129(5) Uani 1 1 d G . . . .
H59 H 0.9058 0.4877 0.2627 0.155 Uiso 1 1 calc R . . . .
C60 C 0.8990(3) 0.4187(3) 0.3152(2) 0.094(3) Uani 1 1 d G . . . .
H60 H 0.9527 0.4139 0.3332 0.113 Uiso 1 1 calc R . . . .
C61 C 0.8484(3) 0.3818(2) 0.33060(18) 0.065(2) Uani 1 1 d G . . . .
C62 C 0.9360(4) 0.3229(4) 0.4107(3) 0.062(2) Uani 1 1 d . . . . .
C65 C 0.9963(4) 0.3706(5) 0.4320(4) 0.095(3) Uani 1 1 d . . . . .
H65A H 1.0304 0.3702 0.4082 0.143 Uiso 1 1 calc GR . . . .
H65B H 1.0263 0.3633 0.4731 0.143 Uiso 1 1 calc GR . . . .
H65C H 0.9713 0.4093 0.4286 0.143 Uiso 1 1 calc GR . . . .
C63 C 0.9513(4) 0.2677(4) 0.4382(3) 0.063(2) Uani 1 1 d . . . . .
H63 H 0.9950 0.2666 0.4724 0.076 Uiso 1 1 calc R . . . .
C64 C 0.9119(4) 0.2136(4) 0.4230(3) 0.0562(18) Uani 1 1 d . . . . .
C66 C 0.9492(5) 0.1592(4) 0.4568(3) 0.075(2) Uani 1 1 d . . . . .
H66A H 0.9095 0.1323 0.4606 0.112 Uiso 1 1 calc GR . . . .
H66B H 0.9826 0.1709 0.4958 0.112 Uiso 1 1 calc GR . . . .
H66C H 0.9797 0.1393 0.4358 0.112 Uiso 1 1 calc GR . . . .
C55 C 0.6093(5) 0.4127(4) 0.3088(4) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.6455 0.4449 0.3249 0.131 Uiso 1 1 calc GR . . . .
H55B H 0.5692 0.4127 0.3273 0.131 Uiso 1 1 calc GR . . . .
H55C H 0.5859 0.4183 0.2664 0.131 Uiso 1 1 calc GR . . . .
C54 C 0.5663(4) 0.2054(4) 0.3449(3) 0.065(2) Uani 1 1 d . . . . .
H54A H 0.5325 0.1938 0.3061 0.097 Uiso 1 1 calc GR . . . .
H54B H 0.5363 0.2253 0.3664 0.097 Uiso 1 1 calc GR . . . .
H54C H 0.5909 0.1702 0.3666 0.097 Uiso 1 1 calc GR . . . .
C90 C 1.0962(6) 0.3247(7) 0.8838(4) 0.139(6) Uani 1 1 d . . . . .
H90A H 1.1406 0.3211 0.8701 0.209 Uiso 1 1 calc GR . . . .
H90B H 1.0824 0.2856 0.8946 0.209 Uiso 1 1 calc GR . . . .
H90C H 1.1091 0.3508 0.9181 0.209 Uiso 1 1 calc GR . . . .
C89 C 1.0860(7) 0.4542(7) 0.8550(5) 0.159(7) Uani 1 1 d . . . . .
H89A H 1.1129 0.4692 0.8289 0.239 Uiso 1 1 calc GR . . . .
H89B H 1.1225 0.4340 0.8884 0.239 Uiso 1 1 calc GR . . . .
H89C H 1.0623 0.4872 0.8691 0.239 Uiso 1 1 calc GR . . . .
Sb1 Sb 0.63185(7) -0.11431(7) 0.27571(6) 0.0581(4) Uani 0.668(7) 1 d D . P A 1
F2 F 0.5475(8) -0.1421(8) 0.2912(10) 0.094(4) Uani 0.668(7) 1 d D . P A 1
F3 F 0.5796(6) -0.0683(5) 0.2162(5) 0.111(4) Uani 0.668(7) 1 d D . P A 1
F4 F 0.6900(8) -0.1637(11) 0.3358(9) 0.190(9) Uani 0.668(7) 1 d D . P A 1
F5 F 0.6367(12) -0.1772(4) 0.2307(7) 0.162(7) Uani 0.668(7) 1 d . . P A 1
F1 F 0.6396(13) -0.0562(6) 0.3280(7) 0.231(11) Uani 0.668(7) 1 d D . P A 1
F6 F 0.7204(7) -0.0881(8) 0.2629(6) 0.178(7) Uani 0.668(7) 1 d D . P A 1
F4A F 0.6660(16) -0.2031(18) 0.3351(12) 0.19(2) Uani 0.332(7) 1 d D . P A 2
F2A F 0.5300(13) -0.155(2) 0.2919(15) 0.104(13) Uani 0.332(7) 1 d D . P A 2
Sb1A Sb 0.62159(19) -0.1502(6) 0.27879(12) 0.121(3) Uani 0.332(7) 1 d D . P A 2
F1A F 0.6620(11) -0.0930(13) 0.3382(8) 0.169(16) Uani 0.332(7) 1 d D . P A 2
F3A F 0.5744(12) -0.1010(10) 0.2192(11) 0.122(9) Uani 0.332(7) 1 d D . P A 2
F6A F 0.7088(9) -0.1414(18) 0.2608(11) 0.163(13) Uani 0.332(7) 1 d D . P A 2
F5A F 0.5864(13) -0.2001(13) 0.2186(8) 0.170(15) Uani 0.332(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 N10 1.999(5) . ?
V1 N9 1.999(5) . ?
V1 N12 2.012(5) . ?
V1 N11 2.002(5) . ?
V1 O2 1.644(4) . ?
Ti1 O1 1.681(3) . ?
Ti1 N5 2.018(6) . ?
Ti1 N6 2.021(5) . ?
Ti1 N7 2.027(5) . ?
Ti1 N8 2.035(5) . ?
Cr1 O1 1.929(3) . ?
Cr1 N3 2.016(4) . ?
Cr1 N2 2.023(4) . ?
Cr1 N1 2.031(5) . ?
Cr1 N4 2.020(4) . ?
Cr1 O2 1.954(4) . ?
N10 C73 1.348(9) . ?
N10 C72 1.414(9) . ?
N9 C86 1.360(9) . ?
N9 C67 1.397(9) . ?
N12 C84 1.356(8) . ?
N12 C83 1.414(8) . ?
N11 C78 1.425(7) . ?
N11 C75 1.345(8) . ?
N3 C11 1.372(7) . ?
N3 C14 1.368(7) . ?
N2 C16 1.363(7) . ?
N2 C19 1.375(7) . ?
N1 C1 1.366(8) . ?
N1 C4 1.363(7) . ?
N4 C6 1.378(7) . ?
N4 C9 1.360(7) . ?
N5 C45 1.415(9) . ?
N5 C64 1.328(8) . ?
N6 C50 1.397(8) . ?
N6 C51 1.350(8) . ?
N7 C53 1.332(9) . ?
N7 C56 1.412(7) . ?
N8 C61 1.410(7) . ?
N8 C62 1.348(9) . ?
C86 C85 1.383(10) . ?
C86 C88 1.508(9) . ?
C85 H85 0.9500 . ?
C85 C84 1.407(9) . ?
C84 C87 1.497(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C83 C78 1.405(9) . ?
C83 C82 1.399(8) . ?
C78 C79 1.386(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(9) . ?
C80 C81 1.379(10) . ?
C80 C91 1.501(10) . ?
C81 C82 1.375(9) . ?
C81 C92 1.506(10) . ?
C82 H82 0.9500 . ?
C75 C74 1.408(9) . ?
C75 C77 1.522(9) . ?
C74 H74 0.9500 . ?
C74 C73 1.379(10) . ?
C73 C76 1.508(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C67 C68 1.388(10) . ?
C67 C72 1.421(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(12) . ?
C69 C70 1.396(15) . ?
C69 C89 1.532(14) . ?
C70 C71 1.410(13) . ?
C70 C90 1.517(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.415(9) . ?
C11 C12 1.431(8) . ?
C11 C10 1.402(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.444(8) . ?
C14 C15 1.406(8) . ?
C15 C33 1.497(7) . ?
C15 C16 1.400(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(9) . ?
C34 C33 1.396(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(8) . ?
C38 H38 0.9500 . ?
C38 C33 1.379(8) . ?
C16 C17 1.447(8) . ?
C19 C18 1.462(8) . ?
C19 C20 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.363(8) . ?
C17 H17 0.9500 . ?
C20 C39 1.500(8) . ?
C20 C1 1.393(8) . ?
C39 C40 1.373(9) . ?
C39 C44 1.365(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(11) . ?
C44 H44 0.9500 . ?
C1 C2 1.442(8) . ?
C4 C3 1.448(8) . ?
C4 C5 1.408(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.343(9) . ?
C2 H2 0.9500 . ?
C5 C21 1.497(8) . ?
C5 C6 1.397(8) . ?
C21 C26 1.375(10) . ?
C21 C22 1.409(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.405(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.333(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(9) . ?
C22 H22 0.9500 . ?
C6 C7 1.443(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.446(7) . ?
C9 C10 1.415(8) . ?
C10 C27 1.500(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.360(10) . ?
C29 C30 1.346(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(9) . ?
C27 C32 1.381(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(12) . ?
C30 H30 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.371(11) . ?
C47 C48 1.386(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.409(9) . ?
C45 C50 1.399(9) . ?
C50 C49 1.389(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(10) . ?
C48 H48 0.9500 . ?
C51 C52 1.395(10) . ?
C51 C54 1.512(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(10) . ?
C53 C55 1.494(10) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C62 C65 1.516(11) . ?
C62 C63 1.397(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.411(11) . ?
C64 C66 1.511(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Sb1 F2 1.825(11) . ?
Sb1 F3 1.782(8) . ?
Sb1 F4 1.869(13) . ?
Sb1 F5 1.810(11) . ?
Sb1 F1 1.796(11) . ?
Sb1 F6 1.854(9) . ?
F4A Sb1A 1.796(17) . ?
F2A Sb1A 1.818(18) . ?
Sb1A F1A 1.897(17) . ?
Sb1A F3A 1.804(16) . ?
Sb1A F6A 1.806(15) . ?
Sb1A F5A 1.786(17) . ?

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
N10 V1 N12 142.94(19) . . ?
N10 V1 N11 89.5(2) . . ?
N9 V1 N10 79.8(2) . . ?
N9 V1 N12 88.6(2) . . ?
N9 V1 N11 145.17(19) . . ?
N11 V1 N12 80.2(2) . . ?
O2 V1 N10 107.85(19) . . ?
O2 V1 N9 107.89(19) . . ?
O2 V1 N12 109.20(18) . . ?
O2 V1 N11 106.94(19) . . ?
O1 Ti1 N5 108.64(19) . . ?
O1 Ti1 N6 107.28(19) . . ?
O1 Ti1 N7 111.2(2) . . ?
O1 Ti1 N8 109.66(19) . . ?
N5 Ti1 N6 79.0(2) . . ?
N5 Ti1 N7 140.1(2) . . ?
N5 Ti1 N8 88.7(2) . . ?
N6 Ti1 N7 89.4(2) . . ?
N6 Ti1 N8 143.05(19) . . ?
N7 Ti1 N8 77.9(2) . . ?
O1 Cr1 N3 89.76(16) . . ?
O1 Cr1 N2 92.12(16) . . ?
O1 Cr1 N1 90.50(16) . . ?
O1 Cr1 N4 89.28(16) . . ?
O1 Cr1 O2 178.27(17) . . ?
N3 Cr1 N2 89.73(17) . . ?
N3 Cr1 N1 179.42(18) . . ?
N3 Cr1 N4 90.30(18) . . ?
N2 Cr1 N1 89.75(18) . . ?
N4 Cr1 N2 178.61(17) . . ?
N4 Cr1 N1 90.21(18) . . ?
O2 Cr1 N3 89.38(16) . . ?
O2 Cr1 N2 89.38(16) . . ?
O2 Cr1 N1 90.37(16) . . ?
O2 Cr1 N4 89.23(16) . . ?
Ti1 O1 Cr1 179.3(3) . . ?
C73 N10 V1 114.9(4) . . ?
C73 N10 C72 125.9(6) . . ?
C72 N10 V1 115.4(5) . . ?
C86 N9 V1 115.0(4) . . ?
C86 N9 C67 125.2(6) . . ?
C67 N9 V1 116.7(5) . . ?
C84 N12 V1 116.8(4) . . ?
C84 N12 C83 125.7(5) . . ?
C83 N12 V1 115.1(4) . . ?
C78 N11 V1 115.6(4) . . ?
C75 N11 V1 115.1(4) . . ?
C75 N11 C78 126.9(5) . . ?
C11 N3 Cr1 126.2(3) . . ?
C14 N3 Cr1 127.2(4) . . ?
C14 N3 C11 106.6(4) . . ?
C16 N2 Cr1 126.3(4) . . ?
C16 N2 C19 107.3(4) . . ?
C19 N2 Cr1 126.4(3) . . ?
C1 N1 Cr1 125.9(4) . . ?
C4 N1 Cr1 126.3(4) . . ?
C4 N1 C1 107.8(5) . . ?
C6 N4 Cr1 125.8(4) . . ?
C9 N4 Cr1 126.1(3) . . ?
C9 N4 C6 108.0(4) . . ?
C45 N5 Ti1 115.5(4) . . ?
C64 N5 Ti1 114.0(5) . . ?
C64 N5 C45 126.9(6) . . ?
C50 N6 Ti1 116.3(4) . . ?
C51 N6 Ti1 111.2(4) . . ?
C51 N6 C50 128.8(6) . . ?
C53 N7 Ti1 112.9(5) . . ?
C53 N7 C56 128.3(6) . . ?
C56 N7 Ti1 116.2(4) . . ?
C61 N8 Ti1 117.1(4) . . ?
C62 N8 Ti1 113.7(5) . . ?
C62 N8 C61 127.4(6) . . ?
N9 C86 C85 120.6(6) . . ?
N9 C86 C88 122.1(7) . . ?
C85 C86 C88 117.3(7) . . ?
C86 C85 H85 114.8 . . ?
C86 C85 C84 130.4(6) . . ?
C84 C85 H85 114.8 . . ?
N12 C84 C85 119.8(6) . . ?
N12 C84 C87 123.2(6) . . ?
C85 C84 C87 116.9(6) . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C78 C83 N12 115.1(5) . . ?
C82 C83 N12 126.4(6) . . ?
C82 C83 C78 118.2(6) . . ?
C83 C78 N11 113.9(5) . . ?
C79 C78 N11 127.1(6) . . ?
C79 C78 C83 118.8(6) . . ?
C78 C79 H79 118.9 . . ?
C78 C79 C80 122.2(6) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C91 119.7(7) . . ?
C81 C80 C79 118.6(6) . . ?
C81 C80 C91 121.8(6) . . ?
C80 C81 C92 121.2(6) . . ?
C82 C81 C80 120.0(6) . . ?
C82 C81 C92 118.8(7) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 C83 122.0(6) . . ?
C81 C82 H82 119.0 . . ?
N11 C75 C74 120.4(6) . . ?
N11 C75 C77 122.9(5) . . ?
C74 C75 C77 116.7(6) . . ?
C75 C74 H74 114.5 . . ?
C73 C74 C75 131.0(6) . . ?
C73 C74 H74 114.5 . . ?
N10 C73 C74 120.0(6) . . ?
N10 C73 C76 121.8(7) . . ?
C74 C73 C76 118.1(7) . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C91 H91A 109.5 . . ?
C80 C91 H91B 109.5 . . ?
C80 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C81 C92 H92A 109.5 . . ?
C81 C92 H92B 109.5 . . ?
C81 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N9 C67 C72 113.5(6) . . ?
C68 C67 N9 126.7(8) . . ?
C68 C67 C72 119.3(7) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.3(10) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 120.2(8) . . ?
C68 C69 C89 118.7(11) . . ?
C70 C69 C89 121.1(10) . . ?
C69 C70 C71 119.9(8) . . ?
C69 C70 C90 122.4(10) . . ?
C71 C70 C90 117.6(12) . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(9) . . ?
C72 C71 H71 120.2 . . ?
N10 C72 C67 114.5(6) . . ?
N10 C72 C71 125.7(8) . . ?
C71 C72 C67 119.5(7) . . ?
V1 O2 Cr1 177.3(2) . . ?
N3 C11 C12 109.7(5) . . ?
N3 C11 C10 125.2(5) . . ?
C10 C11 C12 125.0(5) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.5(5) . . ?
C13 C12 H12 126.3 . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.4(5) . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C13 109.8(5) . . ?
N3 C14 C15 125.0(5) . . ?
C15 C14 C13 125.1(5) . . ?
C14 C15 C33 118.0(5) . . ?
C16 C15 C14 124.2(5) . . ?
C16 C15 C33 117.7(5) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(6) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.7 . . ?
C33 C38 C37 120.7(6) . . ?
C33 C38 H38 119.7 . . ?
C34 C33 C15 120.6(5) . . ?
C38 C33 C15 120.7(5) . . ?
C38 C33 C34 118.6(5) . . ?
N2 C16 C15 126.0(5) . . ?
N2 C16 C17 109.8(5) . . ?
C15 C16 C17 124.1(5) . . ?
N2 C19 C18 109.2(5) . . ?
N2 C19 C20 125.5(5) . . ?
C20 C19 C18 125.1(5) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 C19 106.4(5) . . ?
C17 C18 H18 126.8 . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(5) . . ?
C18 C17 H17 126.4 . . ?
C19 C20 C39 118.0(5) . . ?
C19 C20 C1 124.3(5) . . ?
C1 C20 C39 117.6(5) . . ?
C40 C39 C20 118.9(5) . . ?
C44 C39 C20 122.2(6) . . ?
C44 C39 C40 118.8(6) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(7) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.8 . . ?
C43 C42 C41 118.3(7) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(7) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 120.2(7) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N1 C1 C20 126.3(5) . . ?
N1 C1 C2 109.1(5) . . ?
C20 C1 C2 124.5(6) . . ?
N1 C4 C3 108.4(5) . . ?
N1 C4 C5 125.6(5) . . ?
C5 C4 C3 125.9(5) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 H3 126.1 . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 106.9(6) . . ?
C3 C2 H2 126.5 . . ?
C4 C5 C21 117.2(5) . . ?
C6 C5 C4 124.3(5) . . ?
C6 C5 C21 118.5(5) . . ?
C26 C21 C5 119.6(6) . . ?
C26 C21 C22 118.8(6) . . ?
C22 C21 C5 121.6(6) . . ?
C21 C26 H26 120.4 . . ?
C21 C26 C25 119.3(8) . . ?
C25 C26 H26 120.4 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.3 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.7(7) . . ?
C23 C24 H24 119.6 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(8) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
N4 C6 C5 126.1(5) . . ?
N4 C6 C7 108.1(5) . . ?
C5 C6 C7 125.4(5) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(5) . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 109.4(5) . . ?
N4 C9 C10 125.3(5) . . ?
C10 C9 C8 125.2(5) . . ?
C11 C10 C9 124.6(5) . . ?
C11 C10 C27 116.9(5) . . ?
C9 C10 C27 118.5(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(8) . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C27 121.8(8) . . ?
C27 C28 H28 119.1 . . ?
C28 C27 C10 119.9(6) . . ?
C28 C27 C32 117.7(6) . . ?
C32 C27 C10 122.1(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.7(7) . . ?
C31 C32 H32 119.6 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.3(8) . . ?
C30 C31 H31 120.4 . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(8) . . ?
C48 C47 H47 119.5 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0(8) . . ?
C45 C46 H46 120.0 . . ?
C46 C45 N5 126.0(7) . . ?
C50 C45 N5 114.8(6) . . ?
C50 C45 C46 119.0(7) . . ?
N6 C50 C45 114.4(6) . . ?
C49 C50 N6 125.5(6) . . ?
C49 C50 C45 119.9(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(7) . . ?
C48 C49 H49 119.8 . . ?
C47 C48 C49 119.4(8) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N6 C51 C52 120.2(6) . . ?
N6 C51 C54 121.2(6) . . ?
C52 C51 C54 118.6(6) . . ?
C51 C52 H52 114.1 . . ?
C53 C52 C51 131.8(7) . . ?
C53 C52 H52 114.1 . . ?
N7 C53 C52 120.4(7) . . ?
N7 C53 C55 123.4(8) . . ?
C52 C53 C55 116.1(8) . . ?
C57 C56 N7 124.7(4) . . ?
C57 C56 C61 120.0 . . ?
C61 C56 N7 115.3(4) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C56 C61 N8 113.4(4) . . ?
C60 C61 N8 126.5(4) . . ?
C60 C61 C56 120.0 . . ?
N8 C62 C65 121.9(8) . . ?
N8 C62 C63 120.4(6) . . ?
C63 C62 C65 117.5(7) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C63 H63 114.9 . . ?
C62 C63 C64 130.1(6) . . ?
C64 C63 H63 114.9 . . ?
N5 C64 C63 120.6(7) . . ?
N5 C64 C66 121.8(7) . . ?
C63 C64 C66 117.4(6) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C70 C90 H90A 109.5 . . ?
C70 C90 H90B 109.5 . . ?
C70 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C69 C89 H89A 109.5 . . ?
C69 C89 H89B 109.5 . . ?
C69 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F2 Sb1 F4 87.1(7) . . ?
F2 Sb1 F6 177.4(8) . . ?
F3 Sb1 F2 95.2(7) . . ?
F3 Sb1 F4 176.9(8) . . ?
F3 Sb1 F5 95.4(7) . . ?
F3 Sb1 F1 92.2(8) . . ?
F3 Sb1 F6 87.4(6) . . ?
F5 Sb1 F2 93.6(8) . . ?
F5 Sb1 F4 82.4(11) . . ?
F5 Sb1 F6 86.2(7) . . ?
F1 Sb1 F2 89.3(9) . . ?
F1 Sb1 F4 89.8(11) . . ?
F1 Sb1 F5 171.6(10) . . ?
F1 Sb1 F6 90.5(8) . . ?
F6 Sb1 F4 90.3(7) . . ?
F4A Sb1A F2A 92.9(15) . . ?
F4A Sb1A F1A 84.9(16) . . ?
F4A Sb1A F3A 176.4(17) . . ?
F4A Sb1A F6A 91.8(12) . . ?
F2A Sb1A F1A 94.0(15) . . ?
F3A Sb1A F2A 86.6(13) . . ?
F3A Sb1A F1A 98.6(13) . . ?
F3A Sb1A F6A 88.7(10) . . ?
F6A Sb1A F2A 175.2(15) . . ?
F6A Sb1A F1A 86.7(14) . . ?
F5A Sb1A F4A 98.7(17) . . ?
F5A Sb1A F2A 89.4(15) . . ?
F5A Sb1A F1A 174.9(14) . . ?
F5A Sb1A F3A 77.7(13) . . ?
F5A Sb1A F6A 89.6(13) . . ?

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 N10 C73 C74 -32.0(7) . . . . ?
V1 N10 C73 C76 145.0(4) . . . . ?
V1 N10 C72 C67 1.9(6) . . . . ?
V1 N10 C72 C71 175.4(5) . . . . ?
V1 N9 C86 C85 34.2(7) . . . . ?
V1 N9 C86 C88 -143.6(5) . . . . ?
V1 N9 C67 C68 -173.5(5) . . . . ?
V1 N9 C67 C72 -0.9(7) . . . . ?
V1 N12 C84 C85 -26.6(7) . . . . ?
V1 N12 C84 C87 151.9(5) . . . . ?
V1 N12 C83 C78 -1.6(6) . . . . ?
V1 N12 C83 C82 171.9(5) . . . . ?
V1 N11 C78 C83 -3.2(6) . . . . ?
V1 N11 C78 C79 -178.2(5) . . . . ?
V1 N11 C75 C74 28.3(6) . . . . ?
V1 N11 C75 C77 -149.6(4) . . . . ?
Ti1 N5 C45 C46 174.2(5) . . . . ?
Ti1 N5 C45 C50 -0.2(6) . . . . ?
Ti1 N5 C64 C63 -30.3(7) . . . . ?
Ti1 N5 C64 C66 144.8(5) . . . . ?
Ti1 N6 C50 C45 -2.8(6) . . . . ?
Ti1 N6 C50 C49 -177.5(5) . . . . ?
Ti1 N6 C51 C52 33.8(6) . . . . ?
Ti1 N6 C51 C54 -143.9(5) . . . . ?
Ti1 N7 C53 C52 -28.5(7) . . . . ?
Ti1 N7 C53 C55 147.1(6) . . . . ?
Ti1 N7 C56 C57 175.9(3) . . . . ?
Ti1 N7 C56 C61 -3.4(5) . . . . ?
Ti1 N8 C61 C56 -1.1(5) . . . . ?
Ti1 N8 C61 C60 -177.3(3) . . . . ?
Ti1 N8 C62 C65 -146.8(5) . . . . ?
Ti1 N8 C62 C63 28.8(7) . . . . ?
Cr1 N3 C11 C12 178.2(4) . . . . ?
Cr1 N3 C11 C10 -5.5(7) . . . . ?
Cr1 N3 C14 C13 -179.1(4) . . . . ?
Cr1 N3 C14 C15 -2.7(8) . . . . ?
Cr1 N2 C16 C15 5.6(8) . . . . ?
Cr1 N2 C16 C17 -177.3(3) . . . . ?
Cr1 N2 C19 C18 178.9(3) . . . . ?
Cr1 N2 C19 C20 3.2(7) . . . . ?
Cr1 N1 C1 C20 -4.1(7) . . . . ?
Cr1 N1 C1 C2 -179.5(3) . . . . ?
Cr1 N1 C4 C3 177.8(3) . . . . ?
Cr1 N1 C4 C5 -5.3(7) . . . . ?
Cr1 N4 C6 C5 4.1(8) . . . . ?
Cr1 N4 C6 C7 177.9(4) . . . . ?
Cr1 N4 C9 C8 -176.0(3) . . . . ?
Cr1 N4 C9 C10 7.2(7) . . . . ?
N9 C86 C85 C84 6.5(10) . . . . ?
N9 C67 C68 C69 176.0(7) . . . . ?
N9 C67 C72 N10 -0.6(8) . . . . ?
N9 C67 C72 C71 -174.6(5) . . . . ?
N12 C83 C78 N11 3.1(7) . . . . ?
N12 C83 C78 C79 178.5(5) . . . . ?
N12 C83 C82 C81 -178.5(6) . . . . ?
N11 C78 C79 C80 173.8(5) . . . . ?
N11 C75 C74 C73 10.0(9) . . . . ?
N3 C11 C12 C13 1.0(7) . . . . ?
N3 C11 C10 C9 -8.1(9) . . . . ?
N3 C11 C10 C27 174.5(5) . . . . ?
N3 C14 C15 C33 176.6(5) . . . . ?
N3 C14 C15 C16 -8.4(9) . . . . ?
N2 C16 C17 C18 -3.0(6) . . . . ?
N2 C19 C18 C17 -1.3(6) . . . . ?
N2 C19 C20 C39 -174.6(5) . . . . ?
N2 C19 C20 C1 9.6(8) . . . . ?
N1 C1 C2 C3 2.3(6) . . . . ?
N1 C4 C3 C2 2.4(6) . . . . ?
N1 C4 C5 C21 174.4(5) . . . . ?
N1 C4 C5 C6 -6.7(9) . . . . ?
N4 C6 C7 C8 -2.4(6) . . . . ?
N4 C9 C10 C11 7.2(9) . . . . ?
N4 C9 C10 C27 -175.5(5) . . . . ?
N5 C45 C50 N6 1.9(7) . . . . ?
N5 C45 C50 C49 176.9(5) . . . . ?
N6 C50 C49 C48 174.3(6) . . . . ?
N6 C51 C52 C53 9.7(10) . . . . ?
N7 C56 C57 C58 -179.3(5) . . . . ?
N7 C56 C61 N8 2.8(5) . . . . ?
N7 C56 C61 C60 179.4(5) . . . . ?
N8 C62 C63 C64 13.9(10) . . . . ?
C86 N9 C67 C68 27.4(10) . . . . ?
C86 N9 C67 C72 -159.9(6) . . . . ?
C86 C85 C84 N12 -10.8(10) . . . . ?
C86 C85 C84 C87 170.6(6) . . . . ?
C84 N12 C83 C78 160.2(5) . . . . ?
C84 N12 C83 C82 -26.2(9) . . . . ?
C83 N12 C84 C85 171.8(5) . . . . ?
C83 N12 C84 C87 -9.7(9) . . . . ?
C83 C78 C79 C80 -1.0(9) . . . . ?
C78 N11 C75 C74 -170.1(5) . . . . ?
C78 N11 C75 C77 12.0(8) . . . . ?
C78 C83 C82 C81 -5.2(9) . . . . ?
C78 C79 C80 C81 -1.9(9) . . . . ?
C78 C79 C80 C91 178.5(6) . . . . ?
C79 C80 C81 C82 1.3(10) . . . . ?
C79 C80 C81 C92 -176.8(7) . . . . ?
C80 C81 C82 C83 2.3(10) . . . . ?
C82 C83 C78 N11 -171.0(5) . . . . ?
C82 C83 C78 C79 4.4(8) . . . . ?
C75 N11 C78 C83 -164.7(5) . . . . ?
C75 N11 C78 C79 20.4(9) . . . . ?
C75 C74 C73 N10 -7.9(9) . . . . ?
C75 C74 C73 C76 175.1(6) . . . . ?
C73 N10 C72 C67 158.5(6) . . . . ?
C73 N10 C72 C71 -27.9(9) . . . . ?
C77 C75 C74 C73 -172.0(6) . . . . ?
C91 C80 C81 C82 -179.1(7) . . . . ?
C91 C80 C81 C92 2.8(11) . . . . ?
C92 C81 C82 C83 -179.6(7) . . . . ?
C88 C86 C85 C84 -175.7(6) . . . . ?
C67 N9 C86 C85 -166.5(6) . . . . ?
C67 N9 C86 C88 15.8(9) . . . . ?
C67 C68 C69 C70 -1.9(13) . . . . ?
C67 C68 C69 C89 178.7(8) . . . . ?
C68 C67 C72 N10 172.6(6) . . . . ?
C68 C67 C72 C71 -1.4(9) . . . . ?
C68 C69 C70 C71 -2.4(13) . . . . ?
C68 C69 C70 C90 -179.6(8) . . . . ?
C69 C70 C71 C72 4.7(11) . . . . ?
C70 C71 C72 N10 -176.1(6) . . . . ?
C70 C71 C72 C67 -2.8(9) . . . . ?
C72 N10 C73 C74 171.3(5) . . . . ?
C72 N10 C73 C76 -11.7(8) . . . . ?
C72 C67 C68 C69 3.8(11) . . . . ?
C11 N3 C14 C13 -0.8(6) . . . . ?
C11 N3 C14 C15 175.6(5) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C11 C10 C27 C28 -86.6(7) . . . . ?
C11 C10 C27 C32 87.8(7) . . . . ?
C12 C11 C10 C9 167.6(5) . . . . ?
C12 C11 C10 C27 -9.7(8) . . . . ?
C12 C13 C14 N3 1.4(7) . . . . ?
C12 C13 C14 C15 -175.0(5) . . . . ?
C13 C14 C15 C33 -7.6(8) . . . . ?
C13 C14 C15 C16 167.4(5) . . . . ?
C14 N3 C11 C12 -0.1(6) . . . . ?
C14 N3 C11 C10 176.2(5) . . . . ?
C14 C15 C33 C34 85.0(7) . . . . ?
C14 C15 C33 C38 -96.2(7) . . . . ?
C14 C15 C16 N2 6.9(9) . . . . ?
C14 C15 C16 C17 -169.9(5) . . . . ?
C15 C16 C17 C18 174.2(5) . . . . ?
C34 C35 C36 C37 0.3(11) . . . . ?
C35 C34 C33 C15 178.1(6) . . . . ?
C35 C34 C33 C38 -0.8(10) . . . . ?
C35 C36 C37 C38 -1.6(11) . . . . ?
C36 C37 C38 C33 1.7(10) . . . . ?
C37 C38 C33 C15 -179.3(6) . . . . ?
C37 C38 C33 C34 -0.5(10) . . . . ?
C33 C15 C16 N2 -178.1(5) . . . . ?
C33 C15 C16 C17 5.2(8) . . . . ?
C33 C34 C35 C36 0.9(11) . . . . ?
C16 N2 C19 C18 -0.5(6) . . . . ?
C16 N2 C19 C20 -176.2(5) . . . . ?
C16 C15 C33 C34 -90.4(7) . . . . ?
C16 C15 C33 C38 88.5(7) . . . . ?
C19 N2 C16 C15 -175.0(5) . . . . ?
C19 N2 C16 C17 2.1(6) . . . . ?
C19 C18 C17 C16 2.5(6) . . . . ?
C19 C20 C39 C40 88.8(7) . . . . ?
C19 C20 C39 C44 -92.6(7) . . . . ?
C19 C20 C1 N1 -9.1(8) . . . . ?
C19 C20 C1 C2 165.7(5) . . . . ?
C18 C19 C20 C39 10.4(8) . . . . ?
C18 C19 C20 C1 -165.4(5) . . . . ?
C20 C19 C18 C17 174.4(5) . . . . ?
C20 C39 C40 C41 -179.5(8) . . . . ?
C20 C39 C44 C43 -179.5(7) . . . . ?
C20 C1 C2 C3 -173.2(5) . . . . ?
C39 C20 C1 N1 175.1(5) . . . . ?
C39 C20 C1 C2 -10.1(8) . . . . ?
C39 C40 C41 C42 -3.8(14) . . . . ?
C40 C39 C44 C43 -0.9(11) . . . . ?
C40 C41 C42 C43 4.7(14) . . . . ?
C41 C42 C43 C44 -3.8(14) . . . . ?
C42 C43 C44 C39 2.0(13) . . . . ?
C44 C39 C40 C41 1.9(12) . . . . ?
C1 N1 C4 C3 -0.9(6) . . . . ?
C1 N1 C4 C5 176.0(5) . . . . ?
C1 C20 C39 C40 -95.1(7) . . . . ?
C1 C20 C39 C44 83.5(7) . . . . ?
C4 N1 C1 C20 174.6(5) . . . . ?
C4 N1 C1 C2 -0.8(6) . . . . ?
C4 C3 C2 C1 -2.8(6) . . . . ?
C4 C5 C21 C26 -118.0(7) . . . . ?
C4 C5 C21 C22 59.9(7) . . . . ?
C4 C5 C6 N4 7.3(9) . . . . ?
C4 C5 C6 C7 -165.4(5) . . . . ?
C3 C4 C5 C21 -9.3(8) . . . . ?
C3 C4 C5 C6 169.7(5) . . . . ?
C5 C4 C3 C2 -174.5(5) . . . . ?
C5 C21 C26 C25 176.3(6) . . . . ?
C5 C21 C22 C23 -175.9(6) . . . . ?
C5 C6 C7 C8 171.4(5) . . . . ?
C21 C5 C6 N4 -173.7(5) . . . . ?
C21 C5 C6 C7 13.5(9) . . . . ?
C21 C26 C25 C24 2.0(12) . . . . ?
C26 C21 C22 C23 2.0(9) . . . . ?
C26 C25 C24 C23 -2.6(13) . . . . ?
C25 C24 C23 C22 2.9(12) . . . . ?
C24 C23 C22 C21 -2.6(10) . . . . ?
C22 C21 C26 C25 -1.7(10) . . . . ?
C6 N4 C9 C8 1.3(6) . . . . ?
C6 N4 C9 C10 -175.5(5) . . . . ?
C6 C5 C21 C26 63.0(7) . . . . ?
C6 C5 C21 C22 -119.1(7) . . . . ?
C6 C7 C8 C9 3.1(6) . . . . ?
C7 C8 C9 N4 -2.8(6) . . . . ?
C7 C8 C9 C10 174.0(5) . . . . ?
C8 C9 C10 C11 -169.2(5) . . . . ?
C8 C9 C10 C27 8.2(8) . . . . ?
C9 N4 C6 C5 -173.2(5) . . . . ?
C9 N4 C6 C7 0.6(6) . . . . ?
C9 C10 C27 C28 95.8(7) . . . . ?
C9 C10 C27 C32 -89.7(7) . . . . ?
C10 C11 C12 C13 -175.3(5) . . . . ?
C10 C27 C32 C31 -173.5(6) . . . . ?
C29 C28 C27 C10 174.0(6) . . . . ?
C29 C28 C27 C32 -0.6(10) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C28 C27 C32 C31 1.1(9) . . . . ?
C27 C32 C31 C30 -1.0(10) . . . . ?
C32 C31 C30 C29 0.6(11) . . . . ?
C30 C29 C28 C27 0.2(12) . . . . ?
C47 C46 C45 N5 -177.4(6) . . . . ?
C47 C46 C45 C50 -3.3(9) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C46 C45 C50 N6 -172.8(5) . . . . ?
C46 C45 C50 C49 2.1(8) . . . . ?
C45 N5 C64 C63 172.1(5) . . . . ?
C45 N5 C64 C66 -12.7(9) . . . . ?
C45 C50 C49 C48 -0.1(9) . . . . ?
C50 N6 C51 C52 -168.8(5) . . . . ?
C50 N6 C51 C54 13.5(9) . . . . ?
C50 C49 C48 C47 -0.9(10) . . . . ?
C48 C47 C46 C45 2.4(10) . . . . ?
C51 N6 C50 C45 -159.3(5) . . . . ?
C51 N6 C50 C49 26.1(9) . . . . ?
C51 C52 C53 N7 -13.0(10) . . . . ?
C51 C52 C53 C55 171.1(6) . . . . ?
C53 N7 C56 C57 -23.7(8) . . . . ?
C53 N7 C56 C61 157.0(5) . . . . ?
C56 N7 C53 C52 170.6(5) . . . . ?
C56 N7 C53 C55 -13.8(10) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C56 C61 N8 -176.5(5) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 N8 176.1(5) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C61 N8 C62 C65 16.9(9) . . . . ?
C61 N8 C62 C63 -167.5(6) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C62 N8 C61 C56 -164.3(5) . . . . ?
C62 N8 C61 C60 19.5(8) . . . . ?
C62 C63 C64 N5 -13.2(10) . . . . ?
C62 C63 C64 C66 171.4(6) . . . . ?
C65 C62 C63 C64 -170.4(6) . . . . ?
C64 N5 C45 C46 -28.6(9) . . . . ?
C64 N5 C45 C50 157.0(5) . . . . ?
C54 C51 C52 C53 -172.6(6) . . . . ?
C90 C70 C71 C72 -177.9(7) . . . . ?
C89 C69 C70 C71 177.0(8) . . . . ?
C89 C69 C70 C90 -0.2(14) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 
'Crystal was selected under proctection of dry ice and mount it quickly.'
_olex2_submission_special_instructions 'No special instructions were received'

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

data_th008_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1049246'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_date             2014-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C74 H54 Cl Cr F12 N8 O V, 6(C H2 Cl2)'
_chemical_formula_sum            'C80 H66 Cl13 Cr F12 N8 O V'
_chemical_formula_weight         1947.19
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1820(5)
_cell_length_b                   13.6961(6)
_cell_length_c                   27.0875(11)
_cell_angle_alpha                101.953(2)
_cell_angle_beta                 95.065(2)
_cell_angle_gamma                108.123(2)
_cell_volume                     4485.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    110.1
_cell_measurement_theta_max      26.452
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8771.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.274
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            102867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         0.779
_diffrn_ambient_temperature      110.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                13275
_reflns_number_total             18323
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         18323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+10.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H2SC)=Sof(H2SD)=Sof(Cl6S)=1-FVAR(1)
 Sof(Cl5S)=Sof(H2SA)=Sof(H2SB)=FVAR(1)
 Sof(H1SC)=Sof(H1SD)=Sof(Cl1S)=Sof(Cl4S)=1-FVAR(2)
 Sof(Cl3S)=Sof(Cl2S)=Sof(H1SA)=Sof(H1SB)=FVAR(2)
 Sof(H4SC)=Sof(H4SD)=Sof(Cl9S)=1-FVAR(3)
 Sof(Cl10)=Sof(H4SA)=Sof(H4SB)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C4S(H4SC,H4SD), C5S(H5SA,H5SB), C2S(H2SA,H2SB), C2S(H2SC,
 H2SD), C3S(H3SA,H3SB), C6S(H6SA,H6SB), C1S(H1SA,H1SB), C1S(H1SC,H1SD)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C40(H40), C41(H41), C43(H43), C44(H44), C17(H17), C18(H18),
 C34(H34), C35(H35), C37(H37), C38(H38), C12(H12), C13(H13), C26(H26), C25(H25),
  C23(H23), C22(H22), C7(H7), C8(H8), C32(H32), C28(H28), C64(H64), C61(H61),
 C56(H56), C1A(H1A), C50(H50), C67(H67), C31(H31), C29(H29)
3.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C58(H58A,H58B,H58C), C75(H75A,
 H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl -0.12827(7) 0.93324(6) 0.78915(3) 0.02259(18) Uani 1 1 d . . . . .
Cr1 Cr -0.02458(4) 0.82592(4) 0.76455(2) 0.01393(12) Uani 1 1 d . . . . .
V1 V 0.13885(4) 0.66356(4) 0.72850(2) 0.01610(13) Uani 1 1 d . . . . .
Cl10 Cl -0.2603(15) 1.2451(5) 0.8081(2) 0.062(3) Uani 0.59(5) 1 d . . P A 1
Cl8S Cl -0.36606(11) 1.06609(11) 0.85521(6) 0.0661(4) Uani 1 1 d . . . . .
Cl14 Cl -0.35553(10) 1.20658(10) 0.61018(4) 0.0482(3) Uani 1 1 d . . . . .
Cl13 Cl -0.54994(11) 1.11261(11) 0.64987(6) 0.0615(3) Uani 1 1 d . . . . .
Cl5S Cl -0.1996(4) 0.90149(18) 0.9372(2) 0.0629(14) Uani 0.659(13) 1 d . . P B
1
Cl7S Cl -0.07450(10) 1.11720(9) 0.94397(4) 0.0455(3) Uani 1 1 d . . . . .
Cl12 Cl -0.11503(10) 1.10670(9) 0.67541(5) 0.0539(3) Uani 1 1 d . . . . .
Cl11 Cl -0.32687(9) 1.00304(11) 0.69876(5) 0.0552(3) Uani 1 1 d . . . . .
Cl15 Cl 0.06817(12) 0.31089(10) 0.62862(5) 0.0593(3) Uani 1 1 d . . . C 1
Cl16 Cl -0.00686(17) 0.28818(16) 0.52222(6) 0.0850(5) Uani 1 1 d . . . C 1
Cl3S Cl -0.4304(5) 0.6930(6) 0.8572(3) 0.0458(13) Uani 0.64(5) 1 d . . P D 1
Cl2S Cl -0.4580(13) 0.7357(13) 0.7567(5) 0.0552(18) Uani 0.64(5) 1 d . . P D 1
F1 F -0.19117(19) 0.41554(17) 1.02422(8) 0.0345(5) Uani 1 1 d . . . . .
F2 F -0.2575(2) 0.29227(17) 0.95530(9) 0.0424(6) Uani 1 1 d . . . . .
F3 F -0.0888(2) 0.34003(17) 0.98636(8) 0.0358(5) Uani 1 1 d . . . . .
F4 F 0.4563(2) 1.39840(18) 1.04575(8) 0.0408(6) Uani 1 1 d . . . . .
F5 F 0.56354(19) 1.42311(17) 0.99065(8) 0.0383(5) Uani 1 1 d . . . . .
F6 F 0.5669(2) 1.31158(19) 1.03481(9) 0.0444(6) Uani 1 1 d . . . . .
F7 F -0.6165(2) 0.3433(2) 0.49565(9) 0.0453(6) Uani 1 1 d . . . . .
F8 F -0.7093(2) 0.3281(3) 0.55558(11) 0.0677(9) Uani 1 1 d . . . . .
F9 F -0.6958(2) 0.4543(2) 0.51903(13) 0.0753(11) Uani 1 1 d . . . . .
F10 F 0.3721(2) 1.1286(3) 0.51551(11) 0.0611(8) Uani 1 1 d . . . . .
F11 F 0.2214(2) 1.1095(2) 0.47340(10) 0.0544(7) Uani 1 1 d . . . . .
F12 F 0.2796(4) 0.9786(2) 0.46613(12) 0.0819(12) Uani 1 1 d . . . . .
O1 O 0.06364(17) 0.73679(16) 0.74451(8) 0.0166(5) Uani 1 1 d . . . . .
N1 N -0.1469(2) 0.6936(2) 0.76585(9) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.0359(2) 0.8422(2) 0.83821(9) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.1019(2) 0.9536(2) 0.76201(10) 0.0172(6) Uani 1 1 d . . . . .
N2 N -0.0803(2) 0.8038(2) 0.68953(10) 0.0161(5) Uani 1 1 d . . . . .
N8 N 0.2769(2) 0.7559(2) 0.71442(10) 0.0186(6) Uani 1 1 d . . . . .
N7 N 0.1138(2) 0.6160(2) 0.65208(10) 0.0200(6) Uani 1 1 d . . . . .
N6 N 0.0556(2) 0.5154(2) 0.73001(10) 0.0194(6) Uani 1 1 d . . . . .
N5 N 0.2210(2) 0.6538(2) 0.79204(10) 0.0188(6) Uani 1 1 d . . . . .
C4 C -0.2366(3) 0.6387(2) 0.72888(12) 0.0164(6) Uani 1 1 d . . . . .
C3 C -0.3080(3) 0.5546(3) 0.74624(12) 0.0202(7) Uani 1 1 d . . . . .
H3 H -0.3754 0.5082 0.7289 0.024 Uiso 1 1 calc R . . . .
C2 C -0.2593(3) 0.5554(3) 0.79221(13) 0.0207(7) Uani 1 1 d . . . . .
H2 H -0.2858 0.5082 0.8120 0.025 Uiso 1 1 calc R . . . .
C1 C -0.1585(3) 0.6432(2) 0.80503(12) 0.0178(6) Uani 1 1 d . . . . .
C20 C -0.0855(3) 0.6742(3) 0.85096(12) 0.0182(7) Uani 1 1 d . . . . .
C39 C -0.1055(3) 0.6008(2) 0.88574(12) 0.0187(7) Uani 1 1 d . . . . .
C40 C -0.0465(3) 0.5333(3) 0.88612(13) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.0069 0.5360 0.8657 0.030 Uiso 1 1 calc R . . . .
C41 C -0.0657(3) 0.4614(3) 0.91654(13) 0.0259(8) Uani 1 1 d . . . . .
H41 H -0.0257 0.4162 0.9163 0.031 Uiso 1 1 calc R . . . .
C42 C -0.1445(3) 0.4576(3) 0.94697(12) 0.0220(7) Uani 1 1 d . . . . .
C48 C -0.1696(3) 0.3772(3) 0.97823(13) 0.0266(8) Uani 1 1 d . . . . .
C43 C -0.2039(3) 0.5252(3) 0.94740(14) 0.0291(8) Uani 1 1 d . . . . .
H43 H -0.2569 0.5226 0.9681 0.035 Uiso 1 1 calc R . . . .
C44 C -0.1841(3) 0.5969(3) 0.91674(14) 0.0271(8) Uani 1 1 d . . . . .
H44 H -0.2238 0.6425 0.9171 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0031(3) 0.7688(3) 0.86646(11) 0.0170(6) Uani 1 1 d . . . . .
C16 C 0.1202(3) 0.9251(2) 0.86850(11) 0.0174(6) Uani 1 1 d . . . . .
C17 C 0.1406(3) 0.9040(3) 0.91809(12) 0.0221(7) Uani 1 1 d . . . . .
H17 H 0.1921 0.9488 0.9459 0.027 Uiso 1 1 calc R . . . .
C18 C 0.0704(3) 0.8069(3) 0.91612(12) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.0662 0.7712 0.9420 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1822(3) 1.0136(3) 0.85327(12) 0.0197(7) Uani 1 1 d . . . . .
C33 C 0.2658(3) 1.1006(3) 0.89362(12) 0.0212(7) Uani 1 1 d . . . . .
C34 C 0.3754(3) 1.1275(3) 0.89190(14) 0.0322(9) Uani 1 1 d . . . . .
H34 H 0.3987 1.0906 0.8650 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4508(3) 1.2080(3) 0.92917(15) 0.0368(9) Uani 1 1 d . . . . .
H35 H 0.5241 1.2255 0.9271 0.044 Uiso 1 1 calc R . . . .
C36 C 0.4167(3) 1.2623(3) 0.96954(12) 0.0238(7) Uani 1 1 d . . . . .
C37 C 0.3082(3) 1.2369(3) 0.97223(13) 0.0259(8) Uani 1 1 d . . . . .
H37 H 0.2853 1.2738 0.9993 0.031 Uiso 1 1 calc R . . . .
C38 C 0.2331(3) 1.1562(3) 0.93453(12) 0.0227(7) Uani 1 1 d . . . . .
H38 H 0.1598 1.1390 0.9366 0.027 Uiso 1 1 calc R . . . .
C47 C 0.4998(3) 1.3484(3) 1.01007(13) 0.0302(8) Uani 1 1 d . . . . .
C14 C 0.1748(3) 1.0255(2) 0.80307(12) 0.0185(7) Uani 1 1 d . . . . .
C11 C 0.1287(3) 0.9885(3) 0.71924(12) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.2197(3) 1.0854(3) 0.73382(13) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.2542 1.1240 0.7120 0.028 Uiso 1 1 calc R . . . .
C13 C 0.2455(3) 1.1095(3) 0.78497(13) 0.0240(7) Uani 1 1 d . . . . .
H13 H 0.2994 1.1698 0.8052 0.029 Uiso 1 1 calc R . . . .
C10 C 0.0735(3) 0.9377(3) 0.66894(12) 0.0189(7) Uani 1 1 d . . . . .
C9 C -0.0256(3) 0.8544(3) 0.65592(12) 0.0180(7) Uani 1 1 d . . . . .
C6 C -0.1768(3) 0.7330(2) 0.66186(12) 0.0167(6) Uani 1 1 d . . . . .
C5 C -0.2524(3) 0.6587(2) 0.68038(12) 0.0169(6) Uani 1 1 d . . . . .
C21 C -0.3546(3) 0.5907(3) 0.64430(12) 0.0181(7) Uani 1 1 d . . . . .
C26 C -0.4307(3) 0.6345(3) 0.62976(13) 0.0248(7) Uani 1 1 d . . . . .
H26 H -0.4192 0.7060 0.6434 0.030 Uiso 1 1 calc R . . . .
C25 C -0.5243(3) 0.5727(3) 0.59501(14) 0.0293(8) Uani 1 1 d . . . . .
H25 H -0.5747 0.6029 0.5854 0.035 Uiso 1 1 calc R . . . .
C24 C -0.5420(3) 0.4666(3) 0.57492(13) 0.0247(7) Uani 1 1 d . . . . .
C23 C -0.4676(3) 0.4213(3) 0.58925(13) 0.0233(7) Uani 1 1 d . . . . .
H23 H -0.4798 0.3496 0.5757 0.028 Uiso 1 1 calc R . . . .
C22 C -0.3749(3) 0.4828(3) 0.62377(13) 0.0211(7) Uani 1 1 d . . . . .
H22 H -0.3252 0.4520 0.6335 0.025 Uiso 1 1 calc R . . . .
C45 C -0.6411(3) 0.3994(3) 0.53656(15) 0.0342(9) Uani 1 1 d . . . . .
C7 C -0.1834(3) 0.7406(3) 0.60954(12) 0.0207(7) Uani 1 1 d . . . . .
H7 H -0.2413 0.7025 0.5832 0.025 Uiso 1 1 calc R . . . .
C8 C -0.0900(3) 0.8131(3) 0.60572(12) 0.0213(7) Uani 1 1 d . . . . .
H8 H -0.0708 0.8328 0.5761 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1246(3) 0.9738(3) 0.62583(12) 0.0192(7) Uani 1 1 d . . . . .
C32 C 0.1187(5) 1.0609(4) 0.6107(2) 0.0627(17) Uani 1 1 d . . . . .
H32 H 0.0838 1.1027 0.6287 0.075 Uiso 1 1 calc R . . . .
C28 C 0.1807(4) 0.9171(4) 0.59990(17) 0.0444(12) Uani 1 1 d . . . . .
H28 H 0.1882 0.8588 0.6103 0.053 Uiso 1 1 calc R . . . .
C65 C 0.2885(3) 0.7454(3) 0.66222(12) 0.0199(7) Uani 1 1 d . . . . .
C64 C 0.3782(3) 0.7971(3) 0.64275(13) 0.0241(7) Uani 1 1 d . . . . .
H64 H 0.4390 0.8448 0.6653 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3798(3) 0.7794(3) 0.59022(14) 0.0267(8) Uani 1 1 d . . . . .
C53 C 0.4789(4) 0.8396(3) 0.57134(16) 0.0380(10) Uani 1 1 d . . . . .
H53A H 0.5135 0.7915 0.5561 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.5281 0.8926 0.5995 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.4580 0.8732 0.5463 0.057 Uiso 1 1 calc GR . . . .
C62 C 0.2911(3) 0.7024(3) 0.55674(14) 0.0282(8) Uani 1 1 d . . . . .
C61 C 0.2038(3) 0.6463(3) 0.57594(13) 0.0253(8) Uani 1 1 d . . . . .
H61 H 0.1470 0.5925 0.5534 0.030 Uiso 1 1 calc R . . . .
C60 C 0.1980(3) 0.6678(3) 0.62825(13) 0.0210(7) Uani 1 1 d . . . . .
C57 C 0.0099(3) 0.5630(3) 0.62978(12) 0.0204(7) Uani 1 1 d . . . . .
C59 C -0.0349(3) 0.5690(3) 0.57772(13) 0.0272(8) Uani 1 1 d . . . . .
H59A H 0.0026 0.6372 0.5722 0.041 Uiso 1 1 calc GR . . . .
H59B H -0.1107 0.5591 0.5759 0.041 Uiso 1 1 calc GR . . . .
H59C H -0.0252 0.5145 0.5519 0.041 Uiso 1 1 calc GR . . . .
C56 C -0.0631(3) 0.5021(3) 0.65533(13) 0.0227(7) Uani 1 1 d . . . . .
H56 H -0.1354 0.4780 0.6400 0.027 Uiso 1 1 calc R . . . .
C55 C -0.0428(3) 0.4726(3) 0.70058(13) 0.0206(7) Uani 1 1 d . . . . .
C54 C 0.0923(3) 0.4794(3) 0.77123(12) 0.0201(7) Uani 1 1 d . . . . .
C1A C 0.0529(3) 0.3769(3) 0.77808(13) 0.0247(7) Uani 1 1 d . . . . .
H1A H -0.0050 0.3262 0.7549 0.030 Uiso 1 1 calc R . . . .
C52 C 0.0986(3) 0.3489(3) 0.81885(14) 0.0270(8) Uani 1 1 d . . . . .
C51 C 0.1895(3) 0.4232(3) 0.85229(13) 0.0274(8) Uani 1 1 d . . . . .
C50 C 0.2314(3) 0.5242(3) 0.84446(13) 0.0243(7) Uani 1 1 d . . . . .
H50 H 0.2930 0.5728 0.8661 0.029 Uiso 1 1 calc R . . . .
C49 C 0.1833(3) 0.5546(3) 0.80494(12) 0.0195(7) Uani 1 1 d . . . . .
C68 C 0.2855(3) 0.7458(3) 0.82329(12) 0.0192(7) Uani 1 1 d . . . . .
C67 C 0.3312(3) 0.8340(3) 0.80446(12) 0.0205(7) Uani 1 1 d . . . . .
H67 H 0.3632 0.8978 0.8290 0.025 Uiso 1 1 calc R . . . .
C66 C 0.3355(3) 0.8395(3) 0.75365(12) 0.0194(7) Uani 1 1 d . . . . .
C69 C 0.4052(3) 0.9436(3) 0.74545(14) 0.0270(8) Uani 1 1 d . . . . .
H69A H 0.4769 0.9419 0.7429 0.041 Uiso 1 1 calc GR . . . .
H69B H 0.4085 1.0003 0.7738 0.041 Uiso 1 1 calc GR . . . .
H69C H 0.3747 0.9547 0.7145 0.041 Uiso 1 1 calc GR . . . .
C70 C 0.3119(3) 0.7617(3) 0.88030(12) 0.0255(8) Uani 1 1 d . . . . .
H70A H 0.2520 0.7172 0.8920 0.038 Uiso 1 1 calc GR . . . .
H70B H 0.3254 0.8345 0.8971 0.038 Uiso 1 1 calc GR . . . .
H70C H 0.3751 0.7434 0.8881 0.038 Uiso 1 1 calc GR . . . .
C72 C 0.2432(4) 0.3942(3) 0.89570(15) 0.0369(9) Uani 1 1 d . . . . .
H72A H 0.1931 0.3756 0.9187 0.055 Uiso 1 1 calc GR . . . .
H72B H 0.3054 0.4535 0.9137 0.055 Uiso 1 1 calc GR . . . .
H72C H 0.2655 0.3348 0.8824 0.055 Uiso 1 1 calc GR . . . .
C73 C 0.0502(4) 0.2380(3) 0.82558(17) 0.0364(9) Uani 1 1 d . . . . .
H73A H 0.1056 0.2065 0.8276 0.055 Uiso 1 1 calc GR . . . .
H73B H -0.0054 0.1961 0.7969 0.055 Uiso 1 1 calc GR . . . .
H73C H 0.0196 0.2409 0.8565 0.055 Uiso 1 1 calc GR . . . .
C58 C -0.1366(3) 0.3944(3) 0.71504(15) 0.0272(8) Uani 1 1 d . . . . .
H58A H -0.1382 0.3237 0.7007 0.041 Uiso 1 1 calc GR . . . .
H58B H -0.2029 0.4025 0.7021 0.041 Uiso 1 1 calc GR . . . .
H58C H -0.1286 0.4073 0.7516 0.041 Uiso 1 1 calc GR . . . .
C75 C 0.2925(4) 0.6782(4) 0.49984(14) 0.0390(10) Uani 1 1 d . . . . .
H75A H 0.3035 0.7419 0.4883 0.058 Uiso 1 1 calc GR . . . .
H75B H 0.2247 0.6261 0.4823 0.058 Uiso 1 1 calc GR . . . .
H75C H 0.3502 0.6513 0.4928 0.058 Uiso 1 1 calc GR . . . .
C4S C -0.2525(4) 1.1430(4) 0.8351(2) 0.0566(13) Uani 1 1 d . . . . .
H4SA H -0.1949 1.1736 0.8644 0.068 Uiso 0.59(5) 1 calc R . P A 1
H4SB H -0.2298 1.0953 0.8104 0.068 Uiso 0.59(5) 1 calc R . P A 1
H4SC H -0.2280 1.1007 0.8085 0.068 Uiso 0.41(5) 1 calc R . P A 2
H4SD H -0.1934 1.1812 0.8633 0.068 Uiso 0.41(5) 1 calc R . P A 2
C5S C -0.4220(5) 1.2085(4) 0.66358(18) 0.0533(13) Uani 1 1 d . . . . .
H5SA H -0.3790 1.1966 0.6912 0.064 Uiso 1 1 calc R . . . .
H5SB H -0.4286 1.2779 0.6751 0.064 Uiso 1 1 calc R . . . .
C2S C -0.0900(6) 0.9837(4) 0.9232(2) 0.0715(19) Uani 1 1 d . . . . .
H2SA H -0.0929 0.9664 0.8864 0.086 Uiso 0.659(13) 1 calc R . P B 1
H2SB H -0.0267 0.9720 0.9384 0.086 Uiso 0.659(13) 1 calc R . P B 1
H2SC H -0.1320 0.9579 0.8890 0.086 Uiso 0.341(13) 1 calc R . P B 2
H2SD H -0.0188 0.9791 0.9202 0.086 Uiso 0.341(13) 1 calc R . P B 2
C3S C -0.2123(3) 0.9848(3) 0.67453(15) 0.0336(9) Uani 1 1 d . . . . .
H3SA H -0.1809 0.9479 0.6950 0.040 Uiso 1 1 calc R . . . .
H3SB H -0.2343 0.9412 0.6397 0.040 Uiso 1 1 calc R . . . .
C6S C -0.0453(5) 0.2496(5) 0.5810(2) 0.0730(17) Uani 1 1 d . . . C 1
H6SA H -0.1048 0.2726 0.5908 0.088 Uiso 1 1 calc R . . C 1
H6SB H -0.0677 0.1732 0.5756 0.088 Uiso 1 1 calc R . . C 1
C1S C -0.3809(5) 0.7728(4) 0.8130(2) 0.0574(14) Uani 1 1 d . . . . .
H1SA H -0.3731 0.8458 0.8285 0.069 Uiso 0.64(5) 1 calc R . P D 1
H1SB H -0.3095 0.7707 0.8081 0.069 Uiso 0.64(5) 1 calc R . P D 1
H1SC H -0.3113 0.7679 0.8064 0.069 Uiso 0.36(5) 1 calc R . P D 2
H1SD H -0.3736 0.8472 0.8228 0.069 Uiso 0.36(5) 1 calc R . P D 2
C46 C 0.2698(4) 1.0596(3) 0.49867(15) 0.0364(9) Uani 1 1 d . . . . .
C31 C 0.1639(5) 1.0885(5) 0.5690(2) 0.0707(19) Uani 1 1 d . . . . .
H31 H 0.1580 1.1478 0.5590 0.085 Uiso 1 1 calc R . . . .
C29 C 0.2263(4) 0.9444(4) 0.55861(18) 0.0460(12) Uani 1 1 d . . . . .
H29 H 0.2638 0.9043 0.5416 0.055 Uiso 1 1 calc R . . . .
C30 C 0.2169(3) 1.0294(3) 0.54261(13) 0.0254(8) Uani 1 1 d . . . . .
Cl6S Cl -0.1492(8) 0.8973(3) 0.9585(3) 0.049(2) Uani 0.341(13) 1 d . . P B 2
Cl1S Cl -0.490(2) 0.700(2) 0.7512(5) 0.052(3) Uani 0.36(5) 1 d . . P D 2
Cl4S Cl -0.4181(18) 0.718(3) 0.8582(5) 0.076(4) Uani 0.36(5) 1 d . . P D 2
Cl9S Cl -0.310(4) 1.2323(13) 0.8104(5) 0.095(6) Uani 0.41(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Cr1 2.3405(9) . ?
Cr1 O1 1.964(2) . ?
Cr1 N1 2.025(3) . ?
Cr1 N4 2.023(3) . ?
Cr1 N3 2.025(3) . ?
Cr1 N2 2.026(3) . ?
V1 O1 1.640(2) . ?
V1 N8 1.986(3) . ?
V1 N7 2.001(3) . ?
V1 N6 1.995(3) . ?
V1 N5 2.002(3) . ?
Cl10 C4S 1.731(8) . ?
Cl8S C4S 1.746(6) . ?
Cl14 C5S 1.756(5) . ?
Cl13 C5S 1.736(5) . ?
Cl5S C2S 1.661(7) . ?
Cl7S C2S 1.739(5) . ?
Cl12 C3S 1.755(4) . ?
Cl11 C3S 1.765(4) . ?
Cl15 C6S 1.742(6) . ?
Cl16 C6S 1.843(7) . ?
Cl3S C1S 1.814(8) . ?
Cl2S C1S 1.645(17) . ?
F1 C48 1.339(4) . ?
F2 C48 1.348(4) . ?
F3 C48 1.335(4) . ?
F4 C47 1.341(5) . ?
F5 C47 1.340(4) . ?
F6 C47 1.342(4) . ?
F7 C45 1.338(5) . ?
F8 C45 1.331(5) . ?
F9 C45 1.318(5) . ?
F10 C46 1.356(5) . ?
F11 C46 1.316(5) . ?
F12 C46 1.315(5) . ?
N1 C4 1.375(4) . ?
N1 C1 1.377(4) . ?
N4 C19 1.374(4) . ?
N4 C16 1.366(4) . ?
N3 C14 1.377(4) . ?
N3 C11 1.375(4) . ?
N2 C9 1.377(4) . ?
N2 C6 1.373(4) . ?
N8 C65 1.418(4) . ?
N8 C66 1.356(4) . ?
N7 C60 1.407(4) . ?
N7 C57 1.350(4) . ?
N6 C55 1.347(4) . ?
N6 C54 1.416(4) . ?
N5 C49 1.423(4) . ?
N5 C68 1.339(4) . ?
C4 C3 1.436(4) . ?
C4 C5 1.407(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.346(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.443(5) . ?
C1 C20 1.404(5) . ?
C20 C39 1.497(4) . ?
C20 C19 1.402(5) . ?
C39 C40 1.382(5) . ?
C39 C44 1.385(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 C48 1.499(5) . ?
C42 C43 1.385(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9300 . ?
C19 C18 1.442(4) . ?
C16 C17 1.451(4) . ?
C16 C15 1.399(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(5) . ?
C18 H18 0.9300 . ?
C15 C33 1.504(4) . ?
C15 C14 1.401(4) . ?
C33 C34 1.382(5) . ?
C33 C38 1.391(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(5) . ?
C36 C37 1.376(5) . ?
C36 C47 1.498(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(5) . ?
C38 H38 0.9300 . ?
C14 C13 1.442(5) . ?
C11 C12 1.438(5) . ?
C11 C10 1.410(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(5) . ?
C13 H13 0.9300 . ?
C10 C9 1.399(5) . ?
C10 C27 1.495(4) . ?
C9 C8 1.438(4) . ?
C6 C5 1.397(5) . ?
C6 C7 1.439(4) . ?
C5 C21 1.499(4) . ?
C21 C26 1.388(5) . ?
C21 C22 1.396(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(5) . ?
C24 C23 1.381(5) . ?
C24 C45 1.500(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(5) . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.348(5) . ?
C8 H8 0.9300 . ?
C27 C32 1.360(5) . ?
C27 C28 1.366(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.390(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C65 C64 1.386(5) . ?
C65 C60 1.418(5) . ?
C64 H64 0.9300 . ?
C64 C63 1.396(5) . ?
C63 C53 1.507(5) . ?
C63 C62 1.397(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C62 C61 1.381(5) . ?
C62 C75 1.511(5) . ?
C61 H61 0.9300 . ?
C61 C60 1.400(5) . ?
C57 C59 1.509(4) . ?
C57 C56 1.399(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C55 1.398(5) . ?
C55 C58 1.504(5) . ?
C54 C1A 1.395(5) . ?
C54 C49 1.408(5) . ?
C1A H1A 0.9300 . ?
C1A C52 1.389(5) . ?
C52 C51 1.399(6) . ?
C52 C73 1.510(5) . ?
C51 C50 1.389(5) . ?
C51 C72 1.505(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.396(5) . ?
C68 C67 1.392(5) . ?
C68 C70 1.507(4) . ?
C67 H67 0.9300 . ?
C67 C66 1.399(5) . ?
C66 C69 1.509(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S H4SC 0.9700 . ?
C4S H4SD 0.9700 . ?
C4S Cl9S 1.830(18) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S H2SC 0.9700 . ?
C2S H2SD 0.9700 . ?
C2S Cl6S 1.717(7) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S H1SC 0.9700 . ?
C1S H1SD 0.9700 . ?
C1S Cl1S 1.968(19) . ?
C1S Cl4S 1.60(3) . ?
C46 C30 1.498(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.362(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.359(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 Cl1 179.40(7) . . ?
O1 Cr1 N1 88.78(10) . . ?
O1 Cr1 N4 87.73(10) . . ?
O1 Cr1 N3 88.43(10) . . ?
O1 Cr1 N2 88.91(10) . . ?
N1 Cr1 Cl1 91.58(8) . . ?
N1 Cr1 N2 89.33(10) . . ?
N4 Cr1 Cl1 91.78(8) . . ?
N4 Cr1 N1 90.41(10) . . ?
N4 Cr1 N3 89.67(11) . . ?
N4 Cr1 N2 176.63(11) . . ?
N3 Cr1 Cl1 91.21(8) . . ?
N3 Cr1 N1 177.21(11) . . ?
N3 Cr1 N2 90.44(10) . . ?
N2 Cr1 Cl1 91.58(8) . . ?
O1 V1 N8 108.18(11) . . ?
O1 V1 N7 107.74(11) . . ?
O1 V1 N6 107.67(11) . . ?
O1 V1 N5 109.14(11) . . ?
N8 V1 N7 80.21(11) . . ?
N8 V1 N6 144.14(12) . . ?
N8 V1 N5 88.63(11) . . ?
N7 V1 N5 143.12(11) . . ?
N6 V1 N7 88.50(11) . . ?
N6 V1 N5 80.24(11) . . ?
V1 O1 Cr1 179.10(15) . . ?
C4 N1 Cr1 127.1(2) . . ?
C4 N1 C1 106.3(3) . . ?
C1 N1 Cr1 126.5(2) . . ?
C19 N4 Cr1 126.2(2) . . ?
C16 N4 Cr1 126.8(2) . . ?
C16 N4 C19 106.9(3) . . ?
C14 N3 Cr1 126.7(2) . . ?
C11 N3 Cr1 126.6(2) . . ?
C11 N3 C14 106.6(3) . . ?
C9 N2 Cr1 126.1(2) . . ?
C6 N2 Cr1 127.1(2) . . ?
C6 N2 C9 106.7(3) . . ?
C65 N8 V1 116.3(2) . . ?
C66 N8 V1 115.6(2) . . ?
C66 N8 C65 125.6(3) . . ?
C60 N7 V1 115.4(2) . . ?
C57 N7 V1 115.5(2) . . ?
C57 N7 C60 126.2(3) . . ?
C55 N6 V1 115.6(2) . . ?
C55 N6 C54 126.1(3) . . ?
C54 N6 V1 115.9(2) . . ?
C49 N5 V1 115.3(2) . . ?
C68 N5 V1 116.2(2) . . ?
C68 N5 C49 126.3(3) . . ?
N1 C4 C3 109.7(3) . . ?
N1 C4 C5 124.8(3) . . ?
C5 C4 C3 125.4(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
C3 C2 H2 126.3 . . ?
C3 C2 C1 107.3(3) . . ?
C1 C2 H2 126.3 . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 C20 125.3(3) . . ?
C20 C1 C2 125.3(3) . . ?
C1 C20 C39 116.9(3) . . ?
C19 C20 C1 124.7(3) . . ?
C19 C20 C39 118.4(3) . . ?
C40 C39 C20 119.5(3) . . ?
C40 C39 C44 119.0(3) . . ?
C44 C39 C20 121.4(3) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C48 120.1(3) . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 C48 119.6(3) . . ?
F1 C48 F2 105.7(3) . . ?
F1 C48 C42 112.7(3) . . ?
F2 C48 C42 111.8(3) . . ?
F3 C48 F1 106.9(3) . . ?
F3 C48 F2 106.4(3) . . ?
F3 C48 C42 112.7(3) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.3(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N4 C19 C20 125.8(3) . . ?
N4 C19 C18 109.4(3) . . ?
C20 C19 C18 124.7(3) . . ?
N4 C16 C17 109.4(3) . . ?
N4 C16 C15 125.5(3) . . ?
C15 C16 C17 124.9(3) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 106.9(3) . . ?
C18 C17 H17 126.5 . . ?
C19 C18 H18 126.4 . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 H18 126.4 . . ?
C16 C15 C33 117.3(3) . . ?
C16 C15 C14 125.0(3) . . ?
C14 C15 C33 117.7(3) . . ?
C34 C33 C15 122.4(3) . . ?
C34 C33 C38 118.2(3) . . ?
C38 C33 C15 119.5(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C47 118.9(4) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 C47 121.0(3) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
F4 C47 F6 106.8(3) . . ?
F4 C47 C36 113.1(3) . . ?
F5 C47 F4 106.6(3) . . ?
F5 C47 F6 105.5(3) . . ?
F5 C47 C36 112.2(3) . . ?
F6 C47 C36 112.1(3) . . ?
N3 C14 C15 124.7(3) . . ?
N3 C14 C13 108.7(3) . . ?
C15 C14 C13 126.4(3) . . ?
N3 C11 C12 109.7(3) . . ?
N3 C11 C10 124.9(3) . . ?
C10 C11 C12 125.4(3) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.0(3) . . ?
C13 C12 H12 126.5 . . ?
C14 C13 H13 126.0 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 H13 126.0 . . ?
C11 C10 C27 118.1(3) . . ?
C9 C10 C11 125.0(3) . . ?
C9 C10 C27 116.9(3) . . ?
N2 C9 C10 125.6(3) . . ?
N2 C9 C8 109.2(3) . . ?
C10 C9 C8 125.1(3) . . ?
N2 C6 C5 125.3(3) . . ?
N2 C6 C7 109.3(3) . . ?
C5 C6 C7 125.1(3) . . ?
C4 C5 C21 118.1(3) . . ?
C6 C5 C4 124.8(3) . . ?
C6 C5 C21 117.0(3) . . ?
C26 C21 C5 120.3(3) . . ?
C26 C21 C22 118.3(3) . . ?
C22 C21 C5 121.3(3) . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 C45 120.5(3) . . ?
C23 C24 C45 119.2(3) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
F7 C45 C24 111.7(3) . . ?
F8 C45 F7 105.4(3) . . ?
F8 C45 C24 112.0(3) . . ?
F9 C45 F7 106.3(3) . . ?
F9 C45 F8 107.2(4) . . ?
F9 C45 C24 113.7(3) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.3 . . ?
C9 C8 H8 126.3 . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 H8 126.3 . . ?
C32 C27 C10 123.6(3) . . ?
C32 C27 C28 117.6(3) . . ?
C28 C27 C10 118.8(3) . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
N8 C65 C60 113.2(3) . . ?
C64 C65 N8 127.3(3) . . ?
C64 C65 C60 119.4(3) . . ?
C65 C64 H64 119.1 . . ?
C65 C64 C63 121.8(3) . . ?
C63 C64 H64 119.1 . . ?
C64 C63 C53 119.4(4) . . ?
C64 C63 C62 118.8(3) . . ?
C62 C63 C53 121.8(3) . . ?
C63 C53 H53A 109.5 . . ?
C63 C53 H53B 109.5 . . ?
C63 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C63 C62 C75 120.0(3) . . ?
C61 C62 C63 119.8(3) . . ?
C61 C62 C75 120.2(4) . . ?
C62 C61 H61 119.0 . . ?
C62 C61 C60 122.1(3) . . ?
C60 C61 H61 119.0 . . ?
N7 C60 C65 114.9(3) . . ?
C61 C60 N7 127.1(3) . . ?
C61 C60 C65 118.0(3) . . ?
N7 C57 C59 122.7(3) . . ?
N7 C57 C56 120.7(3) . . ?
C56 C57 C59 116.5(3) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C56 H56 115.4 . . ?
C55 C56 C57 129.1(3) . . ?
C55 C56 H56 115.4 . . ?
N6 C55 C56 120.7(3) . . ?
N6 C55 C58 122.6(3) . . ?
C56 C55 C58 116.7(3) . . ?
C1A C54 N6 126.2(3) . . ?
C1A C54 C49 119.3(3) . . ?
C49 C54 N6 114.2(3) . . ?
C54 C1A H1A 119.3 . . ?
C52 C1A C54 121.3(3) . . ?
C52 C1A H1A 119.3 . . ?
C1A C52 C51 119.6(3) . . ?
C1A C52 C73 119.1(4) . . ?
C51 C52 C73 121.3(3) . . ?
C52 C51 C72 120.9(3) . . ?
C50 C51 C52 119.2(3) . . ?
C50 C51 C72 119.9(4) . . ?
C51 C50 H50 119.1 . . ?
C51 C50 C49 121.7(3) . . ?
C49 C50 H50 119.1 . . ?
C54 C49 N5 114.3(3) . . ?
C50 C49 N5 126.7(3) . . ?
C50 C49 C54 118.8(3) . . ?
N5 C68 C67 121.0(3) . . ?
N5 C68 C70 123.0(3) . . ?
C67 C68 C70 115.9(3) . . ?
C68 C67 H67 115.6 . . ?
C68 C67 C66 128.8(3) . . ?
C66 C67 H67 115.6 . . ?
N8 C66 C67 120.8(3) . . ?
N8 C66 C69 122.7(3) . . ?
C67 C66 C69 116.5(3) . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C51 C72 H72A 109.5 . . ?
C51 C72 H72B 109.5 . . ?
C51 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C52 C73 H73A 109.5 . . ?
C52 C73 H73B 109.5 . . ?
C52 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C75 H75A 109.5 . . ?
C62 C75 H75B 109.5 . . ?
C62 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Cl10 C4S Cl8S 119.9(7) . . ?
Cl10 C4S H4SA 107.3 . . ?
Cl10 C4S H4SB 107.3 . . ?
Cl8S C4S H4SA 107.3 . . ?
Cl8S C4S H4SB 107.3 . . ?
Cl8S C4S H4SC 111.9 . . ?
Cl8S C4S H4SD 111.9 . . ?
Cl8S C4S Cl9S 99.5(17) . . ?
H4SA C4S H4SB 106.9 . . ?
H4SC C4S H4SD 109.6 . . ?
Cl9S C4S H4SC 111.9 . . ?
Cl9S C4S H4SD 111.9 . . ?
Cl14 C5S H5SA 109.2 . . ?
Cl14 C5S H5SB 109.2 . . ?
Cl13 C5S Cl14 112.0(3) . . ?
Cl13 C5S H5SA 109.2 . . ?
Cl13 C5S H5SB 109.2 . . ?
H5SA C5S H5SB 107.9 . . ?
Cl5S C2S Cl7S 114.4(3) . . ?
Cl5S C2S H2SA 108.7 . . ?
Cl5S C2S H2SB 108.7 . . ?
Cl7S C2S H2SA 108.7 . . ?
Cl7S C2S H2SB 108.7 . . ?
Cl7S C2S H2SC 107.5 . . ?
Cl7S C2S H2SD 107.5 . . ?
H2SA C2S H2SB 107.6 . . ?
H2SC C2S H2SD 107.0 . . ?
Cl6S C2S Cl7S 119.5(3) . . ?
Cl6S C2S H2SC 107.5 . . ?
Cl6S C2S H2SD 107.5 . . ?
Cl12 C3S Cl11 111.2(2) . . ?
Cl12 C3S H3SA 109.4 . . ?
Cl12 C3S H3SB 109.4 . . ?
Cl11 C3S H3SA 109.4 . . ?
Cl11 C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
Cl15 C6S Cl16 107.1(4) . . ?
Cl15 C6S H6SA 110.3 . . ?
Cl15 C6S H6SB 110.3 . . ?
Cl16 C6S H6SA 110.3 . . ?
Cl16 C6S H6SB 110.3 . . ?
H6SA C6S H6SB 108.6 . . ?
Cl3S C1S H1SA 108.6 . . ?
Cl3S C1S H1SB 108.6 . . ?
Cl2S C1S Cl3S 114.9(6) . . ?
Cl2S C1S H1SA 108.6 . . ?
Cl2S C1S H1SB 108.6 . . ?
H1SA C1S H1SB 107.5 . . ?
H1SC C1S H1SD 108.3 . . ?
Cl1S C1S H1SC 110.0 . . ?
Cl1S C1S H1SD 110.0 . . ?
Cl4S C1S H1SC 110.0 . . ?
Cl4S C1S H1SD 110.0 . . ?
Cl4S C1S Cl1S 108.6(7) . . ?
F10 C46 C30 110.7(3) . . ?
F11 C46 F10 104.6(3) . . ?
F11 C46 C30 113.6(3) . . ?
F12 C46 F10 105.3(4) . . ?
F12 C46 F11 108.9(4) . . ?
F12 C46 C30 113.1(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C46 121.5(3) . . ?
C29 C30 C46 119.8(3) . . ?
C29 C30 C31 118.5(4) . . ?

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
Cr1 N1 C4 C3 -175.4(2) . . . . ?
Cr1 N1 C4 C5 7.9(4) . . . . ?
Cr1 N1 C1 C2 176.8(2) . . . . ?
Cr1 N1 C1 C20 -1.2(5) . . . . ?
Cr1 N4 C19 C20 -7.0(5) . . . . ?
Cr1 N4 C19 C18 176.3(2) . . . . ?
Cr1 N4 C16 C17 -177.8(2) . . . . ?
Cr1 N4 C16 C15 -1.6(5) . . . . ?
Cr1 N3 C14 C15 9.4(5) . . . . ?
Cr1 N3 C14 C13 -174.5(2) . . . . ?
Cr1 N3 C11 C12 176.3(2) . . . . ?
Cr1 N3 C11 C10 -2.5(5) . . . . ?
Cr1 N2 C9 C10 -6.8(5) . . . . ?
Cr1 N2 C9 C8 177.1(2) . . . . ?
Cr1 N2 C6 C5 -3.6(5) . . . . ?
Cr1 N2 C6 C7 -178.3(2) . . . . ?
V1 N8 C65 C64 -177.0(3) . . . . ?
V1 N8 C65 C60 -1.0(4) . . . . ?
V1 N8 C66 C67 30.1(4) . . . . ?
V1 N8 C66 C69 -148.0(3) . . . . ?
V1 N7 C60 C65 0.4(4) . . . . ?
V1 N7 C60 C61 176.5(3) . . . . ?
V1 N7 C57 C59 148.0(3) . . . . ?
V1 N7 C57 C56 -29.6(4) . . . . ?
V1 N6 C55 C56 30.7(4) . . . . ?
V1 N6 C55 C58 -147.2(3) . . . . ?
V1 N6 C54 C1A -174.5(3) . . . . ?
V1 N6 C54 C49 -0.4(4) . . . . ?
V1 N5 C49 C54 -1.2(4) . . . . ?
V1 N5 C49 C50 174.2(3) . . . . ?
V1 N5 C68 C67 -28.0(4) . . . . ?
V1 N5 C68 C70 150.9(3) . . . . ?
F10 C46 C30 C31 86.8(6) . . . . ?
F10 C46 C30 C29 -89.6(5) . . . . ?
F11 C46 C30 C31 -30.5(6) . . . . ?
F11 C46 C30 C29 153.0(4) . . . . ?
F12 C46 C30 C31 -155.3(5) . . . . ?
F12 C46 C30 C29 28.2(6) . . . . ?
N1 C4 C3 C2 -3.0(4) . . . . ?
N1 C4 C5 C6 3.7(5) . . . . ?
N1 C4 C5 C21 179.4(3) . . . . ?
N1 C1 C20 C39 -172.3(3) . . . . ?
N1 C1 C20 C19 8.4(5) . . . . ?
N4 C19 C18 C17 2.0(4) . . . . ?
N4 C16 C17 C18 2.1(4) . . . . ?
N4 C16 C15 C33 175.2(3) . . . . ?
N4 C16 C15 C14 -7.2(5) . . . . ?
N3 C14 C13 C12 -3.5(4) . . . . ?
N3 C11 C12 C13 -1.5(4) . . . . ?
N3 C11 C10 C9 10.4(5) . . . . ?
N3 C11 C10 C27 -168.7(3) . . . . ?
N2 C9 C8 C7 1.6(4) . . . . ?
N2 C6 C5 C4 -6.0(5) . . . . ?
N2 C6 C5 C21 178.3(3) . . . . ?
N2 C6 C7 C8 1.8(4) . . . . ?
N8 C65 C64 C63 179.6(3) . . . . ?
N8 C65 C60 N7 0.4(4) . . . . ?
N8 C65 C60 C61 -176.1(3) . . . . ?
N7 C57 C56 C55 -10.4(5) . . . . ?
N6 C54 C1A C52 176.9(3) . . . . ?
N6 C54 C49 N5 1.0(4) . . . . ?
N6 C54 C49 C50 -174.8(3) . . . . ?
N5 C68 C67 C66 -11.9(5) . . . . ?
C4 N1 C1 C2 -1.0(3) . . . . ?
C4 N1 C1 C20 -179.0(3) . . . . ?
C4 C3 C2 C1 2.3(4) . . . . ?
C4 C5 C21 C26 114.3(4) . . . . ?
C4 C5 C21 C22 -66.8(4) . . . . ?
C3 C4 C5 C6 -172.5(3) . . . . ?
C3 C4 C5 C21 3.2(5) . . . . ?
C3 C2 C1 N1 -0.9(4) . . . . ?
C3 C2 C1 C20 177.2(3) . . . . ?
C2 C1 C20 C39 9.9(5) . . . . ?
C2 C1 C20 C19 -169.4(3) . . . . ?
C1 N1 C4 C3 2.4(3) . . . . ?
C1 N1 C4 C5 -174.3(3) . . . . ?
C1 C20 C39 C40 100.0(4) . . . . ?
C1 C20 C39 C44 -78.4(4) . . . . ?
C1 C20 C19 N4 -4.1(5) . . . . ?
C1 C20 C19 C18 172.1(3) . . . . ?
C20 C39 C40 C41 -177.7(3) . . . . ?
C20 C39 C44 C43 177.7(3) . . . . ?
C20 C19 C18 C17 -174.7(3) . . . . ?
C39 C20 C19 N4 176.7(3) . . . . ?
C39 C20 C19 C18 -7.1(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C40 C39 C44 C43 -0.7(5) . . . . ?
C40 C41 C42 C48 177.3(3) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
C41 C42 C48 F1 142.1(3) . . . . ?
C41 C42 C48 F2 -98.9(4) . . . . ?
C41 C42 C48 F3 21.0(5) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C48 C42 C43 C44 -177.3(3) . . . . ?
C43 C42 C48 F1 -40.3(5) . . . . ?
C43 C42 C48 F2 78.6(4) . . . . ?
C43 C42 C48 F3 -161.5(3) . . . . ?
C44 C39 C40 C41 0.7(5) . . . . ?
C19 N4 C16 C17 -0.8(4) . . . . ?
C19 N4 C16 C15 175.3(3) . . . . ?
C19 C20 C39 C40 -80.7(4) . . . . ?
C19 C20 C39 C44 100.9(4) . . . . ?
C16 N4 C19 C20 176.0(3) . . . . ?
C16 N4 C19 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 -2.4(4) . . . . ?
C16 C15 C33 C34 115.8(4) . . . . ?
C16 C15 C33 C38 -63.8(4) . . . . ?
C16 C15 C14 N3 3.1(5) . . . . ?
C16 C15 C14 C13 -172.3(3) . . . . ?
C17 C16 C15 C33 -9.2(5) . . . . ?
C17 C16 C15 C14 168.4(3) . . . . ?
C15 C16 C17 C18 -174.1(3) . . . . ?
C15 C33 C34 C35 179.6(4) . . . . ?
C15 C33 C38 C37 -179.8(3) . . . . ?
C15 C14 C13 C12 172.5(3) . . . . ?
C33 C15 C14 N3 -179.4(3) . . . . ?
C33 C15 C14 C13 5.3(5) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C34 C35 C36 C47 179.1(4) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C35 C36 C47 F4 177.0(3) . . . . ?
C35 C36 C47 F5 56.3(5) . . . . ?
C35 C36 C47 F6 -62.2(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C37 C36 C47 F4 -3.3(5) . . . . ?
C37 C36 C47 F5 -124.0(4) . . . . ?
C37 C36 C47 F6 117.5(4) . . . . ?
C38 C33 C34 C35 -0.7(6) . . . . ?
C47 C36 C37 C38 -179.3(3) . . . . ?
C14 N3 C11 C12 -0.7(4) . . . . ?
C14 N3 C11 C10 -179.6(3) . . . . ?
C14 C15 C33 C34 -61.9(5) . . . . ?
C14 C15 C33 C38 118.4(4) . . . . ?
C11 N3 C14 C15 -173.6(3) . . . . ?
C11 N3 C14 C13 2.5(4) . . . . ?
C11 C12 C13 C14 2.9(4) . . . . ?
C11 C10 C9 N2 -5.4(5) . . . . ?
C11 C10 C9 C8 170.1(3) . . . . ?
C11 C10 C27 C32 -81.0(5) . . . . ?
C11 C10 C27 C28 98.9(4) . . . . ?
C12 C11 C10 C9 -168.3(3) . . . . ?
C12 C11 C10 C27 12.6(5) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C10 C9 C8 C7 -174.5(3) . . . . ?
C10 C27 C32 C31 -177.3(5) . . . . ?
C10 C27 C28 C29 177.6(4) . . . . ?
C9 N2 C6 C5 173.9(3) . . . . ?
C9 N2 C6 C7 -0.8(4) . . . . ?
C9 C10 C27 C32 99.8(5) . . . . ?
C9 C10 C27 C28 -80.3(5) . . . . ?
C6 N2 C9 C10 175.6(3) . . . . ?
C6 N2 C9 C8 -0.5(4) . . . . ?
C6 C5 C21 C26 -69.6(4) . . . . ?
C6 C5 C21 C22 109.2(4) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C5 C4 C3 C2 173.7(3) . . . . ?
C5 C6 C7 C8 -172.9(3) . . . . ?
C5 C21 C26 C25 178.0(3) . . . . ?
C5 C21 C22 C23 -177.9(3) . . . . ?
C21 C26 C25 C24 0.3(6) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
C26 C25 C24 C23 0.3(6) . . . . ?
C26 C25 C24 C45 -178.6(4) . . . . ?
C25 C24 C23 C22 -0.2(5) . . . . ?
C25 C24 C45 F7 130.7(4) . . . . ?
C25 C24 C45 F8 -111.3(4) . . . . ?
C25 C24 C45 F9 10.4(6) . . . . ?
C24 C23 C22 C21 -0.4(5) . . . . ?
C23 C24 C45 F7 -48.3(5) . . . . ?
C23 C24 C45 F8 69.7(5) . . . . ?
C23 C24 C45 F9 -168.5(4) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C45 C24 C23 C22 178.7(3) . . . . ?
C7 C6 C5 C4 167.8(3) . . . . ?
C7 C6 C5 C21 -7.9(5) . . . . ?
C27 C10 C9 N2 173.7(3) . . . . ?
C27 C10 C9 C8 -10.8(5) . . . . ?
C27 C32 C31 C30 -1.0(11) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C32 C27 C28 C29 -2.4(7) . . . . ?
C32 C31 C30 C46 -177.8(6) . . . . ?
C32 C31 C30 C29 -1.3(9) . . . . ?
C28 C27 C32 C31 2.8(9) . . . . ?
C28 C29 C30 C46 178.2(5) . . . . ?
C28 C29 C30 C31 1.7(8) . . . . ?
C65 N8 C66 C67 -168.6(3) . . . . ?
C65 N8 C66 C69 13.4(5) . . . . ?
C65 C64 C63 C53 178.7(3) . . . . ?
C65 C64 C63 C62 -4.2(5) . . . . ?
C64 C65 C60 N7 176.7(3) . . . . ?
C64 C65 C60 C61 0.2(5) . . . . ?
C64 C63 C62 C61 0.5(5) . . . . ?
C64 C63 C62 C75 -177.4(3) . . . . ?
C63 C62 C61 C60 3.6(5) . . . . ?
C53 C63 C62 C61 177.5(3) . . . . ?
C53 C63 C62 C75 -0.4(5) . . . . ?
C62 C61 C60 N7 -179.9(3) . . . . ?
C62 C61 C60 C65 -3.9(5) . . . . ?
C60 N7 C57 C59 -11.6(5) . . . . ?
C60 N7 C57 C56 170.8(3) . . . . ?
C60 C65 C64 C63 3.8(5) . . . . ?
C57 N7 C60 C65 160.0(3) . . . . ?
C57 N7 C60 C61 -23.9(5) . . . . ?
C57 C56 C55 N6 9.8(5) . . . . ?
C57 C56 C55 C58 -172.1(3) . . . . ?
C59 C57 C56 C55 171.9(3) . . . . ?
C55 N6 C54 C1A 24.3(5) . . . . ?
C55 N6 C54 C49 -161.6(3) . . . . ?
C54 N6 C55 C56 -168.0(3) . . . . ?
C54 N6 C55 C58 14.2(5) . . . . ?
C54 C1A C52 C51 -3.4(5) . . . . ?
C54 C1A C52 C73 177.7(3) . . . . ?
C1A C54 C49 N5 175.6(3) . . . . ?
C1A C54 C49 C50 -0.2(5) . . . . ?
C1A C52 C51 C50 0.9(5) . . . . ?
C1A C52 C51 C72 -177.8(4) . . . . ?
C52 C51 C50 C49 1.9(5) . . . . ?
C51 C50 C49 N5 -177.4(3) . . . . ?
C51 C50 C49 C54 -2.2(5) . . . . ?
C49 N5 C68 C67 169.6(3) . . . . ?
C49 N5 C68 C70 -11.5(5) . . . . ?
C49 C54 C1A C52 3.0(5) . . . . ?
C68 N5 C49 C54 161.4(3) . . . . ?
C68 N5 C49 C50 -23.3(5) . . . . ?
C68 C67 C66 N8 10.8(5) . . . . ?
C68 C67 C66 C69 -171.1(3) . . . . ?
C66 N8 C65 C64 21.8(5) . . . . ?
C66 N8 C65 C60 -162.2(3) . . . . ?
C70 C68 C67 C66 169.1(3) . . . . ?
C72 C51 C50 C49 -179.4(3) . . . . ?
C73 C52 C51 C50 179.8(3) . . . . ?
C73 C52 C51 C72 1.1(5) . . . . ?
C75 C62 C61 C60 -178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_th010_0m
_database_code_depnum_ccdc_archive 'CCDC 1049247'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'F6 Sb, C96 H88 Cr N12 O2 V2, 4(C H2 Cl2)'
_chemical_formula_sum            'C100 H96 Cl8 Cr F6 N12 O2 Sb V2'
_chemical_formula_weight         2171.11
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3129(7)
_cell_length_b                   22.2548(7)
_cell_length_c                   24.0941(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.631(2)
_cell_angle_gamma                90
_cell_volume                     9869.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100.07
_cell_measurement_theta_max      25.750
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
sadabs-2014/2 (Bruker,2014) was used for 
absorption correction. 
wR2(int) was 0.0916 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7444. 
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.598
_exptl_crystal_size_min          0.294
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108776
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.106
_diffrn_ambient_temperature      100.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.998
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14133
_reflns_number_total             18697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         18697
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.081
_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)+(0.0689P)²+99.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4S-Cl3S
 2.82 with sigma of 0.02
3. Others
 Sof(Sb1A)=1-FVAR(1)
 Sof(Sb1)=FVAR(1)
 Fixed Sof: Cl5S(0.66667) C3S(0.66667) H1GA(0.33333) H1GB(0.33333)
 H1GC(0.33333) H1GD(0.33333) Cl6S(0.33333) Cl6B(0.33333) Cl3S(0.33333)
 Cl4S(0.33333) C2S(0.33333) H1IA(0.33333) H1IB(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1EA,H1EB), C5S(H1FA,H1FB), C3S(H1GA,H1GB), C3S(H1GC,H1GD), C4S(H1HA,
 H1HB), C2S(H1IA,H1IB)
4.b Aromatic/amide H refined with riding coordinates:
 C63(H5), C52(H11), C60(H15), C57(H18), C49(H1CA), C46(H22), C78(H25),
 C89(H30), C75(H34), C72(H39), C86(H42), C83(H45), C34(H58), C35(H59), C36(H60),
  C37(H61), C38(H62), C2(H67), C3(H68), C40(H70), C41(H71), C42(H72), C43(H73),
 C44(H74), C18(H75), C17(H76), C13(H77), C12(H78), C28(H80), C29(H81), C30(H82),
  C31(H83), C32(H84), C8(H85), C7(H86), C22(H88), C23(H89), C24(H90), C25(H91),
 C26(H92)
4.c Idealised Me refined as rotating group:
 C65(H1A,H1B,H1C), C54(H2A,H2B,H2C), C66(H3A,H3B,H3C), C81(H6A,H6B,H6C),
 C69(H19A,H19B,H19C), C70(H1AA,H1AB,H1AC), C55(H1BA,H1BB,H1BC), C67(H21A,H21B,
 H21C), C68(H23A,H23B,H23C), C94(H36A,H36B,H36C), C93(H38A,H38B,H38C), C92(H40A,
 H40B,H40C), C91(H41A,H41B,H41C), C95(H46A,H46B,H46C), C96(H47A,H47B,H47C),
 C80(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sb1 Sb -0.11775(13) 0.33483(13) 0.23982(11) 0.0245(9) Uani 0.61(2) 1 d . . P A
1
V1 V 0.27974(5) 0.34673(4) 0.68584(4) 0.0206(2) Uani 1 1 d . . . . .
Cr1 Cr 0.27927(5) 0.30808(4) 0.54091(4) 0.0181(2) Uani 1 1 d . . . . .
V2 V 0.28079(5) 0.27842(4) 0.39454(4) 0.0210(2) Uani 1 1 d . . . . .
C1 C 0.3920(4) 0.1865(3) 0.7384(3) 0.0299(14) Uani 1 1 d . . . . .
H1A H 0.4344 0.2049 0.7309 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.3742 0.1533 0.7111 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.4058 0.1711 0.7784 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.1692(4) 0.5108(3) 0.6221(3) 0.0320(14) Uani 1 1 d . . . . .
H2A H 0.1235 0.4893 0.6047 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.1846 0.5305 0.5914 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.1622 0.5411 0.6494 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.1279(3) 0.2074(3) 0.6820(3) 0.0312(14) Uani 1 1 d . . . . .
H3A H 0.1145 0.1966 0.7169 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.1357 0.1708 0.6622 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.0888 0.2311 0.6557 0.047 Uiso 1 1 calc GR . . . .
O4 O 0.2788(2) 0.32700(17) 0.61963(17) 0.0211(8) Uani 1 1 d . . . . .
O5 O 0.2793(2) 0.29095(18) 0.46193(18) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.0883(4) 0.3794(3) 0.3388(3) 0.0336(15) Uani 1 1 d . . . . .
H6A H 0.1161 0.4157 0.3540 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.0535 0.3716 0.3602 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.0621 0.3849 0.2974 0.050 Uiso 1 1 calc GR . . . .
F1 F -0.2023(3) 0.3518(3) 0.2601(3) 0.0791(18) Uani 1 1 d . . . . .
F2 F -0.0342(3) 0.3173(2) 0.2213(2) 0.0568(12) Uani 1 1 d . . . . .
F3 F -0.1585(3) 0.3687(2) 0.1678(2) 0.0760(17) Uani 1 1 d . . . . .
F4 F -0.0805(2) 0.4074(2) 0.2724(2) 0.0578(13) Uani 1 1 d . . . . .
F5 F -0.1594(2) 0.2602(2) 0.2101(3) 0.0610(14) Uani 1 1 d . . . . .
F6 F -0.0757(3) 0.2966(2) 0.3136(2) 0.0600(13) Uani 1 1 d . . . . .
N1 N 0.3482(3) 0.2916(2) 0.7404(2) 0.0239(11) Uani 1 1 d . . . . .
N2 N 0.1971(3) 0.3043(2) 0.7031(2) 0.0231(10) Uani 1 1 d . . . . .
N3 N 0.2116(3) 0.4163(2) 0.6795(2) 0.0236(10) Uani 1 1 d . . . . .
N4 N 0.3632(3) 0.4029(2) 0.7184(2) 0.0262(11) Uani 1 1 d . . . . .
N5 N 0.2158(3) 0.2088(2) 0.3629(2) 0.0214(10) Uani 1 1 d . . . . .
N6 N 0.2078(3) 0.3317(2) 0.3417(2) 0.0217(10) Uani 1 1 d . . . . .
N7 N 0.3473(3) 0.3388(2) 0.3747(2) 0.0248(11) Uani 1 1 d . . . . .
N8 N 0.3555(3) 0.2158(2) 0.3980(2) 0.0250(11) Uani 1 1 d . . . . .
N9 N 0.2119(3) 0.3781(2) 0.5112(2) 0.0212(10) Uani 1 1 d . . . . .
N10 N 0.3661(2) 0.3628(2) 0.5518(2) 0.0192(10) Uani 1 1 d . . . . .
N11 N 0.3466(2) 0.2371(2) 0.5691(2) 0.0199(10) Uani 1 1 d . . . . .
N12 N 0.1921(2) 0.2532(2) 0.5315(2) 0.0203(10) Uani 1 1 d . . . . .
C4 C 0.3333(3) 0.2325(3) 0.7305(3) 0.0255(13) Uani 1 1 d . . . . .
C5 C 0.2616(3) 0.2121(3) 0.7084(3) 0.0257(13) Uani 1 1 d . . . . .
H5 H 0.2562 0.1708 0.6981 0.031 Uiso 1 1 calc R . . . .
C7 C 0.1970(3) 0.2441(3) 0.6995(3) 0.0258(13) Uani 1 1 d . . . . .
C8 C 0.1366(3) 0.3409(3) 0.7024(3) 0.0247(13) Uani 1 1 d . . . . .
C9 C 0.1442(3) 0.4026(3) 0.6890(3) 0.0265(13) Uani 1 1 d . . . . .
C10 C 0.2270(3) 0.4668(3) 0.6544(3) 0.0265(13) Uani 1 1 d . . . . .
C11 C 0.2977(3) 0.4802(3) 0.6554(3) 0.0274(13) Uani 1 1 d . . . . .
H11 H 0.3023 0.5118 0.6302 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3630(4) 0.4540(3) 0.6881(3) 0.0273(13) Uani 1 1 d . . . . .
C13 C 0.4245(3) 0.3774(3) 0.7604(3) 0.0279(13) Uani 1 1 d . . . . .
C14 C 0.4164(3) 0.3163(3) 0.7712(3) 0.0264(13) Uani 1 1 d . . . . .
C15 C 0.4725(3) 0.2875(3) 0.8142(3) 0.0301(14) Uani 1 1 d . . . . .
H15 H 0.4670 0.2464 0.8228 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5356(3) 0.3177(3) 0.8445(3) 0.0333(15) Uani 1 1 d . . . . .
C17 C 0.5418(4) 0.3783(4) 0.8352(3) 0.0359(16) Uani 1 1 d . . . . .
C18 C 0.4867(3) 0.4075(3) 0.7930(3) 0.0312(14) Uani 1 1 d . . . . .
H18 H 0.4916 0.4492 0.7864 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6072(4) 0.4136(4) 0.8709(3) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.6107 0.4109 0.9122 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.6020 0.4558 0.8586 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.6514 0.3970 0.8648 0.070 Uiso 1 1 calc GR . . . .
C1A C 0.5947(4) 0.2831(4) 0.8888(3) 0.0434(18) Uani 1 1 d . . . . .
H1AA H 0.5783 0.2418 0.8915 0.065 Uiso 1 1 calc GR . . . .
H1AB H 0.6052 0.3026 0.9269 0.065 Uiso 1 1 calc GR . . . .
H1AC H 0.6388 0.2825 0.8767 0.065 Uiso 1 1 calc GR . . . .
C1B C 0.4319(4) 0.4835(3) 0.6851(3) 0.0349(15) Uani 1 1 d . . . . .
H1BA H 0.4485 0.5124 0.7171 0.052 Uiso 1 1 calc GR . . . .
H1BB H 0.4227 0.5045 0.6478 0.052 Uiso 1 1 calc GR . . . .
H1BC H 0.4694 0.4529 0.6886 0.052 Uiso 1 1 calc GR . . . .
C1C C 0.0901(3) 0.4428(3) 0.6902(3) 0.0275(13) Uani 1 1 d . . . . .
H1CA H 0.0956 0.4840 0.6821 0.033 Uiso 1 1 calc R . . . .
C1D C 0.0278(4) 0.4244(3) 0.7031(3) 0.0332(15) Uani 1 1 d . . . . .
C20 C 0.0208(3) 0.3641(3) 0.7171(3) 0.0309(14) Uani 1 1 d . . . . .
C21 C -0.0446(4) 0.3433(3) 0.7339(4) 0.0414(17) Uani 1 1 d . . . . .
H21A H -0.0513 0.3693 0.7648 0.062 Uiso 1 1 calc GR . . . .
H21B H -0.0371 0.3018 0.7481 0.062 Uiso 1 1 calc GR . . . .
H21C H -0.0880 0.3453 0.6999 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.0760(3) 0.3235(3) 0.7177(3) 0.0287(14) Uani 1 1 d . . . . .
H22 H 0.0719 0.2830 0.7289 0.034 Uiso 1 1 calc R . . . .
C23 C -0.0309(4) 0.4696(4) 0.7014(4) 0.049(2) Uani 1 1 d . . . . .
H23A H -0.0340 0.4757 0.7409 0.073 Uiso 1 1 calc GR . . . .
H23B H -0.0776 0.4546 0.6762 0.073 Uiso 1 1 calc GR . . . .
H23C H -0.0193 0.5078 0.6861 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.1470(3) 0.2148(3) 0.3646(3) 0.0257(13) Uani 1 1 d . . . . .
C25 C 0.1150(3) 0.2715(3) 0.3600(3) 0.0274(13) Uani 1 1 d . . . . .
H25 H 0.0695 0.2726 0.3676 0.033 Uiso 1 1 calc R . . . .
C26 C 0.1393(3) 0.3269(3) 0.3459(2) 0.0231(12) Uani 1 1 d . . . . .
C27 C 0.2355(3) 0.3819(3) 0.3194(3) 0.0261(13) Uani 1 1 d . . . . .
C28 C 0.3122(3) 0.3852(3) 0.3367(3) 0.0255(13) Uani 1 1 d . . . . .
C29 C 0.4171(3) 0.3383(3) 0.4095(3) 0.0301(14) Uani 1 1 d . . . . .
C30 C 0.4472(3) 0.2868(3) 0.4401(3) 0.0318(15) Uani 1 1 d . . . . .
H30 H 0.4915 0.2929 0.4703 0.038 Uiso 1 1 calc R . . . .
C31 C 0.4223(3) 0.2279(3) 0.4332(3) 0.0280(14) Uani 1 1 d . . . . .
C32 C 0.3274(3) 0.1575(3) 0.3791(3) 0.0254(13) Uani 1 1 d . . . . .
C33 C 0.2509(3) 0.1538(3) 0.3592(3) 0.0233(12) Uani 1 1 d . . . . .
C34 C 0.2190(4) 0.1001(3) 0.3348(3) 0.0279(13) Uani 1 1 d . . . . .
H34 H 0.1675 0.0981 0.3197 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2594(4) 0.0498(3) 0.3315(3) 0.0333(15) Uani 1 1 d . . . . .
C36 C 0.2231(4) -0.0076(3) 0.3058(4) 0.0436(18) Uani 1 1 d . . . . .
H36A H 0.1703 -0.0034 0.2971 0.065 Uiso 1 1 calc GR . . . .
H36B H 0.2403 -0.0404 0.3337 0.065 Uiso 1 1 calc GR . . . .
H36C H 0.2348 -0.0165 0.2698 0.065 Uiso 1 1 calc GR . . . .
C37 C 0.3354(4) 0.0532(3) 0.3515(3) 0.0348(15) Uani 1 1 d . . . . .
C38 C 0.3816(5) -0.0004(3) 0.3465(4) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.3685 -0.0349 0.3665 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.4330 0.0094 0.3645 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.3731 -0.0101 0.3053 0.078 Uiso 1 1 calc GR . . . .
C39 C 0.3690(4) 0.1071(3) 0.3743(3) 0.0323(15) Uani 1 1 d . . . . .
H39 H 0.4205 0.1097 0.3868 0.039 Uiso 1 1 calc R . . . .
C40 C 0.4706(4) 0.1808(3) 0.4690(3) 0.0368(16) Uani 1 1 d . . . . .
H40A H 0.4409 0.1490 0.4785 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.5017 0.1988 0.5051 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.5010 0.1636 0.4470 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.4650(4) 0.3938(3) 0.4182(3) 0.0400(17) Uani 1 1 d . . . . .
H41A H 0.4871 0.3965 0.3866 0.060 Uiso 1 1 calc GR . . . .
H41B H 0.5032 0.3910 0.4556 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.4355 0.4297 0.4179 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.3441(4) 0.4303(3) 0.3125(3) 0.0355(15) Uani 1 1 d . . . . .
H42 H 0.3956 0.4324 0.3229 0.043 Uiso 1 1 calc R . . . .
C43 C 0.3027(4) 0.4726(3) 0.2734(3) 0.0368(16) Uani 1 1 d . . . . .
C44 C 0.2271(4) 0.4697(3) 0.2576(3) 0.0354(16) Uani 1 1 d . . . . .
C45 C 0.1949(4) 0.4235(3) 0.2797(3) 0.0300(14) Uani 1 1 d . . . . .
H45 H 0.1435 0.4202 0.2672 0.036 Uiso 1 1 calc R . . . .
C46 C 0.1818(5) 0.5154(4) 0.2171(4) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.1867 0.5544 0.2368 0.073 Uiso 1 1 calc GR . . . .
H46B H 0.1308 0.5028 0.2053 0.073 Uiso 1 1 calc GR . . . .
H46C H 0.1982 0.5189 0.1825 0.073 Uiso 1 1 calc GR . . . .
C47 C 0.3418(6) 0.5205(4) 0.2506(4) 0.060(2) Uani 1 1 d . . . . .
H47A H 0.3357 0.5594 0.2678 0.089 Uiso 1 1 calc GR . . . .
H47B H 0.3216 0.5229 0.2081 0.089 Uiso 1 1 calc GR . . . .
H47C H 0.3936 0.5107 0.2610 0.089 Uiso 1 1 calc GR . . . .
C48 C 0.1030(4) 0.1622(3) 0.3746(3) 0.0332(15) Uani 1 1 d . . . . .
H48A H 0.0797 0.1421 0.3374 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.0657 0.1765 0.3914 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.1350 0.1337 0.4015 0.050 Uiso 1 1 calc GR . . . .
C49 C 0.2312(3) 0.4333(3) 0.4952(3) 0.0224(12) Uani 1 1 d . . . . .
C50 C 0.3025(3) 0.4517(3) 0.5011(3) 0.0228(12) Uani 1 1 d . . . . .
C51 C 0.3654(3) 0.4195(3) 0.5304(3) 0.0224(12) Uani 1 1 d . . . . .
C52 C 0.4375(3) 0.3480(3) 0.5808(3) 0.0215(12) Uani 1 1 d . . . . .
C53 C 0.4629(3) 0.2919(3) 0.6045(3) 0.0236(12) Uani 1 1 d . . . . .
C54 C 0.4204(3) 0.2393(3) 0.5958(3) 0.0235(12) Uani 1 1 d . . . . .
C55 C 0.3268(3) 0.1775(3) 0.5653(3) 0.0223(12) Uani 1 1 d . . . . .
C56 C 0.2557(3) 0.1554(3) 0.5449(3) 0.0230(12) Uani 1 1 d . . . . .
C57 C 0.2460(3) 0.0886(3) 0.5369(3) 0.0261(13) Uani 1 1 d . . . . .
C58 C 0.2200(4) 0.0530(3) 0.5732(3) 0.0385(16) Uani 1 1 d . . . . .
H58 H 0.2083 0.0709 0.6051 0.046 Uiso 1 1 calc R . . . .
C59 C 0.2107(4) -0.0081(3) 0.5638(4) 0.0463(19) Uani 1 1 d . . . . .
H59 H 0.1930 -0.0319 0.5892 0.056 Uiso 1 1 calc R . . . .
C60 C 0.2270(4) -0.0346(3) 0.5177(3) 0.0426(18) Uani 1 1 d . . . . .
H60 H 0.2196 -0.0764 0.5106 0.051 Uiso 1 1 calc R . . . .
C61 C 0.2545(5) 0.0007(4) 0.4819(4) 0.054(2) Uani 1 1 d . . . . .
H61 H 0.2674 -0.0172 0.4506 0.065 Uiso 1 1 calc R . . . .
C62 C 0.2630(5) 0.0614(3) 0.4914(3) 0.0441(18) Uani 1 1 d . . . . .
H62 H 0.2811 0.0852 0.4660 0.053 Uiso 1 1 calc R . . . .
C63 C 0.1930(3) 0.1918(3) 0.5330(3) 0.0222(12) Uani 1 1 d . . . . .
C64 C 0.1219(3) 0.2715(3) 0.5215(3) 0.0229(12) Uani 1 1 d . . . . .
C65 C 0.0970(3) 0.3308(3) 0.5117(2) 0.0220(12) Uani 1 1 d . . . . .
C66 C 0.1384(3) 0.3794(3) 0.5036(3) 0.0216(12) Uani 1 1 d . . . . .
C67 C 0.1108(3) 0.4383(3) 0.4826(3) 0.0273(13) Uani 1 1 d . . . . .
H67 H 0.0621 0.4517 0.4749 0.033 Uiso 1 1 calc R . . . .
C68 C 0.1675(3) 0.4709(3) 0.4762(3) 0.0240(12) Uani 1 1 d . . . . .
H68 H 0.1655 0.5108 0.4618 0.029 Uiso 1 1 calc R . . . .
C69 C 0.0182(3) 0.3424(3) 0.5052(3) 0.0247(13) Uani 1 1 d . . . . .
C70 C -0.0035(3) 0.3602(3) 0.5521(3) 0.0353(16) Uani 1 1 d . . . . .
H70 H 0.0315 0.3647 0.5893 0.042 Uiso 1 1 calc R . . . .
C71 C -0.0759(4) 0.3714(3) 0.5454(3) 0.0394(17) Uani 1 1 d . . . . .
H71 H -0.0899 0.3842 0.5780 0.047 Uiso 1 1 calc R . . . .
C72 C -0.1281(4) 0.3645(3) 0.4924(3) 0.0362(16) Uani 1 1 d . . . . .
H72 H -0.1777 0.3720 0.4886 0.043 Uiso 1 1 calc R . . . .
C73 C -0.1077(3) 0.3466(3) 0.4449(3) 0.0337(15) Uani 1 1 d . . . . .
H73 H -0.1434 0.3419 0.4081 0.040 Uiso 1 1 calc R . . . .
C74 C -0.0342(3) 0.3351(3) 0.4506(3) 0.0283(13) Uani 1 1 d . . . . .
H74 H -0.0202 0.3226 0.4179 0.034 Uiso 1 1 calc R . . . .
C75 C 0.0760(3) 0.2189(3) 0.5183(3) 0.0310(14) Uani 1 1 d . . . . .
H75 H 0.0254 0.2188 0.5138 0.037 Uiso 1 1 calc R . . . .
C76 C 0.1194(3) 0.1696(3) 0.5228(3) 0.0284(14) Uani 1 1 d . . . . .
H76 H 0.1044 0.1288 0.5198 0.034 Uiso 1 1 calc R . . . .
C77 C 0.3909(3) 0.1418(3) 0.5904(3) 0.0260(13) Uani 1 1 d . . . . .
H77 H 0.3929 0.0991 0.5918 0.031 Uiso 1 1 calc R . . . .
C78 C 0.4471(3) 0.1790(3) 0.6114(3) 0.0277(13) Uani 1 1 d . . . . .
H78 H 0.4955 0.1679 0.6325 0.033 Uiso 1 1 calc R . . . .
C79 C 0.5405(3) 0.2874(3) 0.6421(3) 0.0242(13) Uani 1 1 d . . . . .
C80 C 0.5616(4) 0.3164(3) 0.6956(3) 0.0318(14) Uani 1 1 d . . . . .
H80 H 0.5273 0.3395 0.7076 0.038 Uiso 1 1 calc R . . . .
C81 C 0.6328(4) 0.3116(3) 0.7317(3) 0.0374(16) Uani 1 1 d . . . . .
H81 H 0.6470 0.3315 0.7682 0.045 Uiso 1 1 calc R . . . .
C82 C 0.6835(3) 0.2779(3) 0.7147(3) 0.0341(15) Uani 1 1 d . . . . .
H82 H 0.7320 0.2748 0.7397 0.041 Uiso 1 1 calc R . . . .
C83 C 0.6635(4) 0.2491(3) 0.6621(3) 0.0356(16) Uani 1 1 d . . . . .
H83 H 0.6981 0.2264 0.6501 0.043 Uiso 1 1 calc R . . . .
C84 C 0.5917(3) 0.2533(3) 0.6259(3) 0.0297(14) Uani 1 1 d . . . . .
H84 H 0.5776 0.2326 0.5897 0.036 Uiso 1 1 calc R . . . .
C85 C 0.4828(3) 0.3989(3) 0.5770(3) 0.0272(13) Uani 1 1 d . . . . .
H85 H 0.5339 0.4015 0.5941 0.033 Uiso 1 1 calc R . . . .
C86 C 0.4392(3) 0.4423(3) 0.5447(3) 0.0255(13) Uani 1 1 d . . . . .
H86 H 0.4540 0.4800 0.5337 0.031 Uiso 1 1 calc R . . . .
C87 C 0.3097(3) 0.5135(3) 0.4770(3) 0.0247(13) Uani 1 1 d . . . . .
C88 C 0.3349(3) 0.5625(3) 0.5135(3) 0.0333(15) Uani 1 1 d . . . . .
H88 H 0.3515 0.5568 0.5544 0.040 Uiso 1 1 calc R . . . .
C89 C 0.3359(4) 0.6197(3) 0.4906(4) 0.0390(17) Uani 1 1 d . . . . .
H89 H 0.3522 0.6529 0.5160 0.047 Uiso 1 1 calc R . . . .
C90 C 0.3135(4) 0.6284(3) 0.4317(4) 0.0410(18) Uani 1 1 d . . . . .
H90 H 0.3147 0.6674 0.4160 0.049 Uiso 1 1 calc R . . . .
C91 C 0.2890(5) 0.5799(3) 0.3950(4) 0.0466(19) Uani 1 1 d . . . . .
H91 H 0.2735 0.5858 0.3540 0.056 Uiso 1 1 calc R . . . .
C92 C 0.2868(4) 0.5225(3) 0.4174(3) 0.0354(15) Uani 1 1 d . . . . .
H92 H 0.2695 0.4896 0.3919 0.042 Uiso 1 1 calc R . . . .
Sb1A Sb -0.1228(4) 0.3299(4) 0.2474(6) 0.0751(17) Uani 0.39(2) 1 d . . P A 2
Cl1 Cl 0.30660(13) 0.64847(10) 0.63388(11) 0.0650(6) Uani 1 1 d . . . . .
Cl2 Cl 0.43149(12) 0.64253(12) 0.73764(12) 0.0709(7) Uani 1 1 d . . . . .
Cl3 Cl -0.07176(15) 0.12304(14) 0.40602(17) 0.0918(10) Uani 1 1 d . . . . .
Cl4 Cl -0.21567(16) 0.17342(17) 0.36595(16) 0.1004(11) Uani 1 1 d . . . . .
C1E C 0.3369(4) 0.6393(5) 0.7098(4) 0.059(3) Uani 1 1 d . . . . .
H1EA H 0.3155 0.6711 0.7281 0.071 Uiso 1 1 calc R . . . .
H1EB H 0.3199 0.6000 0.7199 0.071 Uiso 1 1 calc R . . . .
C1F C -0.1259(7) 0.1867(5) 0.3877(7) 0.103(5) Uani 1 1 d . . . . .
H1FA H -0.1143 0.2138 0.4218 0.123 Uiso 1 1 calc R . . . .
H1FB H -0.1132 0.2081 0.3560 0.123 Uiso 1 1 calc R . . . .
Cl5 Cl -0.0538(3) -0.01482(19) 0.6342(3) 0.1040(19) Uani 0.6667 1 d . . P D .
C1G C -0.0503(8) 0.0562(6) 0.6122(9) 0.073(5) Uani 0.6667 1 d . . P . .
H1GA H -0.0790 0.0581 0.5705 0.087 Uiso 0.3333 1 calc R . P B 2
H1GB H -0.0759 0.0815 0.6335 0.087 Uiso 0.3333 1 calc R . P B 2
H1GC H -0.0394 0.0840 0.6458 0.087 Uiso 0.3333 1 calc R . P C 3
H1GD H -0.0973 0.0679 0.5840 0.087 Uiso 0.3333 1 calc R . P C 3
Cl6A Cl 0.0238(6) 0.0861(6) 0.6184(9) 0.148(7) Uani 0.3333 1 d . . P D 2
Cl6B Cl 0.0206(8) 0.0582(7) 0.5785(7) 0.132(6) Uani 0.3333 1 d . . P D 3
Cl6 Cl -0.1047(3) 0.1990(2) 0.5480(3) 0.170(3) Uani 1 1 d . . . . .
Cl7 Cl -0.2563(3) 0.2155(3) 0.5200(3) 0.237(4) Uani 1 1 d . . . . .
C1H C -0.1784(8) 0.2323(7) 0.5632(6) 0.100(4) Uani 1 1 d . . . . .
H1HA H -0.1771 0.2208 0.6032 0.120 Uiso 1 1 calc R . . . .
H1HB H -0.1724 0.2764 0.5627 0.120 Uiso 1 1 calc R . . . .
Cl8 Cl 0.6087(5) 0.0870(4) 0.5332(3) 0.086(3) Uani 0.3333 1 d D . P E -1
Cl9 Cl 0.4831(6) 0.0081(5) 0.5125(4) 0.096(3) Uani 0.3333 1 d D . P E -1
C1I C 0.564(2) 0.0230(15) 0.5042(17) 0.080(11) Uani 0.3333 1 d . . P E -1
H1IA H 0.5577 0.0237 0.4618 0.096 Uiso 0.3333 1 calc R . P E -1
H1IB H 0.5964 -0.0113 0.5207 0.096 Uiso 0.3333 1 calc R . P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.880(5) . ?
Sb1 F2 1.841(5) . ?
Sb1 F3 1.836(6) . ?
Sb1 F4 1.844(5) . ?
Sb1 F5 1.890(5) . ?
Sb1 F6 1.915(6) . ?
V1 O4 1.649(4) . ?
V1 N1 1.982(5) . ?
V1 N2 2.003(5) . ?
V1 N3 2.007(5) . ?
V1 N4 2.002(5) . ?
Cr1 O4 1.946(4) . ?
Cr1 O5 1.941(4) . ?
Cr1 N9 2.017(5) . ?
Cr1 N10 2.024(5) . ?
Cr1 N11 2.028(5) . ?
Cr1 N12 2.036(5) . ?
V2 O5 1.656(4) . ?
V2 N5 1.993(5) . ?
V2 N6 1.982(5) . ?
V2 N7 2.013(5) . ?
V2 N8 1.990(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.498(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C10 1.510(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C7 1.511(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C26 1.503(9) . ?
F1 Sb1A 1.725(12) . ?
F2 Sb1A 2.013(14) . ?
F3 Sb1A 2.024(15) . ?
F4 Sb1A 1.926(10) . ?
F5 Sb1A 1.825(8) . ?
F6 Sb1A 1.745(13) . ?
N1 C4 1.351(8) . ?
N1 C14 1.412(8) . ?
N2 C7 1.341(8) . ?
N2 C8 1.421(8) . ?
N3 C9 1.420(8) . ?
N3 C10 1.352(8) . ?
N4 C12 1.352(8) . ?
N4 C13 1.421(8) . ?
N5 C24 1.349(8) . ?
N5 C33 1.416(7) . ?
N6 C26 1.363(7) . ?
N6 C27 1.412(8) . ?
N7 C28 1.411(8) . ?
N7 C29 1.354(8) . ?
N8 C31 1.339(8) . ?
N8 C32 1.426(8) . ?
N9 C49 1.372(7) . ?
N9 C66 1.376(7) . ?
N10 C51 1.362(7) . ?
N10 C52 1.383(7) . ?
N11 C54 1.376(7) . ?
N11 C55 1.376(7) . ?
N12 C63 1.366(7) . ?
N12 C64 1.367(7) . ?
C4 C5 1.400(9) . ?
C5 H5 0.9500 . ?
C5 C7 1.396(9) . ?
C8 C9 1.429(8) . ?
C8 C22 1.386(9) . ?
C9 C1C 1.383(9) . ?
C10 C11 1.392(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(9) . ?
C12 C1B 1.505(9) . ?
C13 C14 1.404(9) . ?
C13 C18 1.391(9) . ?
C14 C15 1.406(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 C17 1.378(11) . ?
C16 C1A 1.517(9) . ?
C17 C18 1.390(10) . ?
C17 C19 1.516(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9500 . ?
C1C C1D 1.393(9) . ?
C1D C20 1.400(9) . ?
C1D C23 1.507(9) . ?
C20 C21 1.513(10) . ?
C20 C22 1.394(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.394(9) . ?
C24 C48 1.508(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(9) . ?
C27 C28 1.414(9) . ?
C27 C45 1.391(9) . ?
C28 C42 1.395(9) . ?
C29 C30 1.393(10) . ?
C29 C41 1.518(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(10) . ?
C31 C40 1.491(9) . ?
C32 C33 1.412(9) . ?
C32 C39 1.404(9) . ?
C33 C34 1.389(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(9) . ?
C35 C36 1.497(9) . ?
C35 C37 1.402(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(10) . ?
C37 C39 1.395(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.398(10) . ?
C43 C44 1.395(10) . ?
C43 C47 1.505(10) . ?
C44 C45 1.389(9) . ?
C44 C46 1.494(10) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.401(8) . ?
C49 C68 1.442(8) . ?
C50 C51 1.404(8) . ?
C50 C87 1.514(8) . ?
C51 C86 1.453(8) . ?
C52 C53 1.399(8) . ?
C52 C85 1.450(8) . ?
C53 C54 1.410(8) . ?
C53 C79 1.501(8) . ?
C54 C78 1.446(8) . ?
C55 C56 1.399(8) . ?
C55 C77 1.441(8) . ?
C56 C57 1.503(8) . ?
C56 C63 1.412(8) . ?
C57 C58 1.383(9) . ?
C57 C62 1.377(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(11) . ?
C62 H62 0.9500 . ?
C63 C76 1.454(8) . ?
C64 C65 1.401(8) . ?
C64 C75 1.456(8) . ?
C65 C66 1.394(8) . ?
C65 C69 1.504(8) . ?
C66 C67 1.447(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.362(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.376(9) . ?
C69 C74 1.405(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(9) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.364(9) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.337(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.387(9) . ?
C79 C84 1.393(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.389(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.368(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.400(9) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.359(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(9) . ?
C87 C92 1.382(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.389(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.368(11) . ?
C90 H90 0.9500 . ?
C90 C91 1.385(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.392(10) . ?
C92 H92 0.9500 . ?
Cl1 C1E 1.755(10) . ?
Cl2 C1E 1.746(8) . ?
Cl3 C1F 1.738(12) . ?
Cl4 C1F 1.678(13) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
Cl5 C1G 1.675(13) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G H1GC 0.9900 . ?
C1G H1GD 0.9900 . ?
C1G Cl6A 1.544(16) . ?
C1G Cl6B 1.791(17) . ?
Cl6 C1H 1.740(14) . ?
Cl7 C1H 1.595(15) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
Cl8 C1I 1.70(3) . ?
Cl9 C1I 1.67(3) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 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
F1 Sb1 F5 88.3(2) . . ?
F1 Sb1 F6 90.3(3) . . ?
F2 Sb1 F1 178.8(3) . . ?
F2 Sb1 F4 91.8(2) . . ?
F2 Sb1 F5 91.4(2) . . ?
F2 Sb1 F6 88.5(3) . . ?
F3 Sb1 F1 90.3(3) . . ?
F3 Sb1 F2 90.8(3) . . ?
F3 Sb1 F4 92.5(3) . . ?
F3 Sb1 F5 89.5(3) . . ?
F3 Sb1 F6 177.8(3) . . ?
F4 Sb1 F1 88.4(3) . . ?
F4 Sb1 F5 176.2(3) . . ?
F4 Sb1 F6 89.6(3) . . ?
F5 Sb1 F6 88.5(3) . . ?
O4 V1 N1 106.6(2) . . ?
O4 V1 N2 107.4(2) . . ?
O4 V1 N3 108.5(2) . . ?
O4 V1 N4 108.5(2) . . ?
N1 V1 N2 89.1(2) . . ?
N1 V1 N3 144.9(2) . . ?
N1 V1 N4 80.2(2) . . ?
N2 V1 N3 80.4(2) . . ?
N4 V1 N2 144.1(2) . . ?
N4 V1 N3 88.9(2) . . ?
O4 Cr1 N9 89.20(18) . . ?
O4 Cr1 N10 89.53(18) . . ?
O4 Cr1 N11 91.92(18) . . ?
O4 Cr1 N12 89.44(18) . . ?
O5 Cr1 O4 178.80(18) . . ?
O5 Cr1 N9 89.71(19) . . ?
O5 Cr1 N10 89.98(18) . . ?
O5 Cr1 N11 89.17(18) . . ?
O5 Cr1 N12 91.06(18) . . ?
N9 Cr1 N10 90.06(19) . . ?
N9 Cr1 N11 178.9(2) . . ?
N9 Cr1 N12 90.12(19) . . ?
N10 Cr1 N11 90.19(19) . . ?
N10 Cr1 N12 178.9(2) . . ?
N11 Cr1 N12 89.65(19) . . ?
O5 V2 N5 108.1(2) . . ?
O5 V2 N6 108.0(2) . . ?
O5 V2 N7 108.8(2) . . ?
O5 V2 N8 107.7(2) . . ?
N5 V2 N7 143.2(2) . . ?
N6 V2 N5 88.6(2) . . ?
N6 V2 N7 80.1(2) . . ?
N6 V2 N8 144.3(2) . . ?
N8 V2 N5 80.6(2) . . ?
N8 V2 N7 88.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C2 H2A 109.5 . . ?
C10 C2 H2B 109.5 . . ?
C10 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
V1 O4 Cr1 176.9(3) . . ?
V2 O5 Cr1 178.1(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C26 C6 H6A 109.5 . . ?
C26 C6 H6B 109.5 . . ?
C26 C6 H6C 109.5 . . ?
C4 N1 V1 114.9(4) . . ?
C4 N1 C14 125.9(5) . . ?
C14 N1 V1 115.9(4) . . ?
C7 N2 V1 116.3(4) . . ?
C7 N2 C8 125.8(5) . . ?
C8 N2 V1 115.6(4) . . ?
C9 N3 V1 115.8(4) . . ?
C10 N3 V1 116.5(4) . . ?
C10 N3 C9 125.9(5) . . ?
C12 N4 V1 116.3(4) . . ?
C12 N4 C13 125.8(5) . . ?
C13 N4 V1 115.4(4) . . ?
C24 N5 V2 115.1(4) . . ?
C24 N5 C33 125.5(5) . . ?
C33 N5 V2 116.0(4) . . ?
C26 N6 V2 115.0(4) . . ?
C26 N6 C27 125.4(5) . . ?
C27 N6 V2 116.1(4) . . ?
C28 N7 V2 115.3(4) . . ?
C29 N7 V2 115.8(4) . . ?
C29 N7 C28 126.8(5) . . ?
C31 N8 V2 115.7(4) . . ?
C31 N8 C32 125.8(5) . . ?
C32 N8 V2 115.0(4) . . ?
C49 N9 Cr1 126.3(4) . . ?
C49 N9 C66 107.5(5) . . ?
C66 N9 Cr1 126.3(4) . . ?
C51 N10 Cr1 126.5(4) . . ?
C51 N10 C52 107.8(5) . . ?
C52 N10 Cr1 125.7(4) . . ?
C54 N11 Cr1 126.7(4) . . ?
C54 N11 C55 107.0(5) . . ?
C55 N11 Cr1 126.3(4) . . ?
C63 N12 Cr1 126.4(4) . . ?
C63 N12 C64 107.8(5) . . ?
C64 N12 Cr1 125.8(4) . . ?
N1 C4 C1 122.0(6) . . ?
N1 C4 C5 121.1(5) . . ?
C5 C4 C1 116.7(6) . . ?
C4 C5 H5 115.6 . . ?
C7 C5 C4 128.9(6) . . ?
C7 C5 H5 115.6 . . ?
N2 C7 C3 122.8(5) . . ?
N2 C7 C5 121.0(6) . . ?
C5 C7 C3 116.0(6) . . ?
N2 C8 C9 114.4(5) . . ?
C22 C8 N2 126.6(6) . . ?
C22 C8 C9 118.8(6) . . ?
N3 C9 C8 113.8(5) . . ?
C1C C9 N3 126.8(6) . . ?
C1C C9 C8 119.2(6) . . ?
N3 C10 C2 122.8(6) . . ?
N3 C10 C11 121.3(6) . . ?
C11 C10 C2 116.0(6) . . ?
C10 C11 H11 115.3 . . ?
C10 C11 C12 129.3(6) . . ?
C12 C11 H11 115.3 . . ?
N4 C12 C11 120.7(6) . . ?
N4 C12 C1B 122.4(6) . . ?
C11 C12 C1B 116.8(6) . . ?
C14 C13 N4 113.7(5) . . ?
C18 C13 N4 126.9(6) . . ?
C18 C13 C14 119.2(6) . . ?
C13 C14 N1 114.7(5) . . ?
C13 C14 C15 118.3(6) . . ?
C15 C14 N1 126.6(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C1A 118.5(7) . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 C1A 121.8(7) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 C19 120.9(7) . . ?
C18 C17 C19 119.6(7) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.7(7) . . ?
C17 C18 H18 119.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C1A H1AA 109.5 . . ?
C16 C1A H1AB 109.5 . . ?
C16 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C12 C1B H1BA 109.5 . . ?
C12 C1B H1BB 109.5 . . ?
C12 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C9 C1C H1CA 119.2 . . ?
C9 C1C C1D 121.5(6) . . ?
C1D C1C H1CA 119.2 . . ?
C1C C1D C20 119.3(6) . . ?
C1C C1D C23 119.4(6) . . ?
C20 C1D C23 121.3(6) . . ?
C1D C20 C21 120.5(6) . . ?
C22 C20 C1D 119.7(6) . . ?
C22 C20 C21 119.8(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 C20 121.4(6) . . ?
C8 C22 H22 119.3 . . ?
C20 C22 H22 119.3 . . ?
C1D C23 H23A 109.5 . . ?
C1D C23 H23B 109.5 . . ?
C1D C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 120.2(5) . . ?
N5 C24 C48 122.5(6) . . ?
C25 C24 C48 117.2(6) . . ?
C24 C25 H25 114.9 . . ?
C24 C25 C26 130.1(6) . . ?
C26 C25 H25 114.9 . . ?
N6 C26 C6 123.2(5) . . ?
N6 C26 C25 119.5(5) . . ?
C25 C26 C6 117.2(5) . . ?
N6 C27 C28 114.4(5) . . ?
C45 C27 N6 126.1(6) . . ?
C45 C27 C28 119.3(6) . . ?
N7 C28 C27 114.0(5) . . ?
C42 C28 N7 127.8(6) . . ?
C42 C28 C27 118.1(6) . . ?
N7 C29 C30 120.8(6) . . ?
N7 C29 C41 122.0(6) . . ?
C30 C29 C41 117.2(6) . . ?
C29 C30 H30 115.1 . . ?
C31 C30 C29 129.8(6) . . ?
C31 C30 H30 115.1 . . ?
N8 C31 C30 119.8(6) . . ?
N8 C31 C40 122.6(6) . . ?
C30 C31 C40 117.4(6) . . ?
C33 C32 N8 114.8(5) . . ?
C39 C32 N8 125.6(6) . . ?
C39 C32 C33 119.4(6) . . ?
C32 C33 N5 113.5(5) . . ?
C34 C33 N5 127.7(6) . . ?
C34 C33 C32 118.6(6) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 C37 119.1(6) . . ?
C37 C35 C36 119.9(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 120.7(6) . . ?
C39 C37 C35 119.7(6) . . ?
C39 C37 C38 119.6(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39 119.6 . . ?
C37 C39 C32 120.7(6) . . ?
C37 C39 H39 119.6 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C41 H41A 109.5 . . ?
C29 C41 H41B 109.5 . . ?
C29 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42 119.0 . . ?
C28 C42 C43 122.0(6) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C47 118.4(7) . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 C47 122.1(7) . . ?
C43 C44 C46 120.3(6) . . ?
C45 C44 C43 118.8(6) . . ?
C45 C44 C46 120.9(7) . . ?
C27 C45 H45 118.9 . . ?
C44 C45 C27 122.2(6) . . ?
C44 C45 H45 118.9 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C48 H48A 109.5 . . ?
C24 C48 H48B 109.5 . . ?
C24 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 125.1(5) . . ?
N9 C49 C68 109.3(5) . . ?
C50 C49 C68 125.4(5) . . ?
C49 C50 C51 125.1(5) . . ?
C49 C50 C87 115.4(5) . . ?
C51 C50 C87 119.4(5) . . ?
N10 C51 C50 125.0(5) . . ?
N10 C51 C86 109.7(5) . . ?
C50 C51 C86 125.3(5) . . ?
N10 C52 C53 126.2(5) . . ?
N10 C52 C85 108.1(5) . . ?
C53 C52 C85 125.4(5) . . ?
C52 C53 C54 124.4(5) . . ?
C52 C53 C79 118.0(5) . . ?
C54 C53 C79 117.7(5) . . ?
N11 C54 C53 125.0(5) . . ?
N11 C54 C78 109.1(5) . . ?
C53 C54 C78 125.9(5) . . ?
N11 C55 C56 125.8(5) . . ?
N11 C55 C77 108.5(5) . . ?
C56 C55 C77 125.5(5) . . ?
C55 C56 C57 117.6(5) . . ?
C55 C56 C63 124.0(5) . . ?
C63 C56 C57 118.4(5) . . ?
C58 C57 C56 122.7(6) . . ?
C62 C57 C56 119.1(6) . . ?
C62 C57 C58 118.1(6) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(7) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.0(7) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(8) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.3 . . ?
C61 C62 C57 121.4(7) . . ?
C61 C62 H62 119.3 . . ?
N12 C63 C56 125.6(5) . . ?
N12 C63 C76 109.3(5) . . ?
C56 C63 C76 125.1(5) . . ?
N12 C64 C65 125.6(5) . . ?
N12 C64 C75 109.0(5) . . ?
C65 C64 C75 125.2(5) . . ?
C64 C65 C69 117.7(5) . . ?
C66 C65 C64 124.9(5) . . ?
C66 C65 C69 117.3(5) . . ?
N9 C66 C65 125.4(5) . . ?
N9 C66 C67 108.8(5) . . ?
C65 C66 C67 125.8(5) . . ?
C66 C67 H67 126.3 . . ?
C68 C67 C66 107.3(5) . . ?
C68 C67 H67 126.3 . . ?
C49 C68 H68 126.5 . . ?
C67 C68 C49 107.1(5) . . ?
C67 C68 H68 126.5 . . ?
C70 C69 C65 120.9(5) . . ?
C70 C69 C74 119.4(6) . . ?
C74 C69 C65 119.7(6) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.3(6) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.3(7) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(6) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.4(6) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 C73 119.2(6) . . ?
C69 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C64 C75 H75 126.5 . . ?
C76 C75 C64 107.0(5) . . ?
C76 C75 H75 126.5 . . ?
C63 C76 H76 126.7 . . ?
C75 C76 C63 106.7(5) . . ?
C75 C76 H76 126.7 . . ?
C55 C77 H77 125.9 . . ?
C78 C77 C55 108.3(5) . . ?
C78 C77 H77 125.9 . . ?
C54 C78 H78 126.5 . . ?
C77 C78 C54 106.9(5) . . ?
C77 C78 H78 126.5 . . ?
C80 C79 C53 119.2(6) . . ?
C80 C79 C84 118.7(6) . . ?
C84 C79 C53 122.0(6) . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.1(7) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(7) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(6) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.6(6) . . ?
C84 C83 H83 120.2 . . ?
C79 C84 C83 121.0(6) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C52 C85 H85 126.0 . . ?
C86 C85 C52 108.0(5) . . ?
C86 C85 H85 126.0 . . ?
C51 C86 H86 126.8 . . ?
C85 C86 C51 106.3(5) . . ?
C85 C86 H86 126.8 . . ?
C88 C87 C50 121.6(6) . . ?
C92 C87 C50 119.5(5) . . ?
C92 C87 C88 118.8(6) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(7) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(7) . . ?
C90 C89 H89 119.9 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.5(6) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 119.6 . . ?
C90 C91 C92 120.7(7) . . ?
C92 C91 H91 119.6 . . ?
C87 C92 C91 120.0(7) . . ?
C87 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
F1 Sb1A F2 169.1(9) . . ?
F1 Sb1A F3 89.0(4) . . ?
F1 Sb1A F4 90.5(4) . . ?
F1 Sb1A F5 95.5(6) . . ?
F1 Sb1A F6 101.7(9) . . ?
F2 Sb1A F3 80.9(7) . . ?
F4 Sb1A F2 84.4(6) . . ?
F4 Sb1A F3 84.6(6) . . ?
F5 Sb1A F2 88.1(4) . . ?
F5 Sb1A F3 85.8(5) . . ?
F5 Sb1A F4 168.6(11) . . ?
F6 Sb1A F2 88.2(3) . . ?
F6 Sb1A F3 168.9(8) . . ?
F6 Sb1A F4 92.2(4) . . ?
F6 Sb1A F5 96.1(6) . . ?
Cl1 C1E H1EA 109.2 . . ?
Cl1 C1E H1EB 109.2 . . ?
Cl2 C1E Cl1 112.1(5) . . ?
Cl2 C1E H1EA 109.2 . . ?
Cl2 C1E H1EB 109.2 . . ?
H1EA C1E H1EB 107.9 . . ?
Cl3 C1F H1FA 108.6 . . ?
Cl3 C1F H1FB 108.6 . . ?
Cl4 C1F Cl3 114.9(7) . . ?
Cl4 C1F H1FA 108.6 . . ?
Cl4 C1F H1FB 108.6 . . ?
H1FA C1F H1FB 107.5 . . ?
Cl5 C1G H1GA 107.3 . . ?
Cl5 C1G H1GB 107.3 . . ?
Cl5 C1G H1GC 110.5 . . ?
Cl5 C1G H1GD 110.5 . . ?
Cl5 C1G Cl6B 106.1(9) . . ?
H1GA C1G H1GB 106.9 . . ?
H1GC C1G H1GD 108.7 . . ?
Cl6A C1G Cl5 120.1(10) . . ?
Cl6A C1G H1GA 107.3 . . ?
Cl6A C1G H1GB 107.3 . . ?
Cl6B C1G H1GC 110.5 . . ?
Cl6B C1G H1GD 110.5 . . ?
Cl6 C1H H1HA 108.4 . . ?
Cl6 C1H H1HB 108.4 . . ?
Cl7 C1H Cl6 115.7(9) . . ?
Cl7 C1H H1HA 108.4 . . ?
Cl7 C1H H1HB 108.4 . . ?
H1HA C1H H1HB 107.4 . . ?
Cl8 C1I H1IA 107.4 . . ?
Cl8 C1I H1IB 107.4 . . ?
Cl9 C1I Cl8 119.6(18) . . ?
Cl9 C1I H1IA 107.4 . . ?
Cl9 C1I H1IB 107.4 . . ?
H1IA C1I H1IB 107.0 . . ?

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
Sb1 F1 Sb1A F2 1.4(13) . . . . ?
Sb1 F1 Sb1A F3 -22(2) . . . . ?
Sb1 F1 Sb1A F4 63(2) . . . . ?
Sb1 F1 Sb1A F5 -107(3) . . . . ?
Sb1 F1 Sb1A F6 155(3) . . . . ?
Sb1 F5 Sb1A F1 126(2) . . . . ?
Sb1 F5 Sb1A F2 -43.4(18) . . . . ?
Sb1 F5 Sb1A F3 37.7(19) . . . . ?
Sb1 F5 Sb1A F4 5.3(11) . . . . ?
Sb1 F5 Sb1A F6 -131(2) . . . . ?
Sb1 F6 Sb1A F1 -154(3) . . . . ?
Sb1 F6 Sb1A F2 21(2) . . . . ?
Sb1 F6 Sb1A F3 10.2(15) . . . . ?
Sb1 F6 Sb1A F4 -63(3) . . . . ?
Sb1 F6 Sb1A F5 109(3) . . . . ?
V1 N1 C4 C1 142.7(5) . . . . ?
V1 N1 C4 C5 -32.7(7) . . . . ?
V1 N1 C14 C13 2.7(7) . . . . ?
V1 N1 C14 C15 176.5(5) . . . . ?
V1 N2 C7 C3 -149.3(5) . . . . ?
V1 N2 C7 C5 26.6(7) . . . . ?
V1 N2 C8 C9 0.4(7) . . . . ?
V1 N2 C8 C22 -174.0(5) . . . . ?
V1 N3 C9 C8 0.8(7) . . . . ?
V1 N3 C9 C1C 176.2(5) . . . . ?
V1 N3 C10 C2 151.7(5) . . . . ?
V1 N3 C10 C11 -26.4(7) . . . . ?
V1 N4 C12 C11 29.8(7) . . . . ?
V1 N4 C12 C1B -147.0(5) . . . . ?
V1 N4 C13 C14 1.0(7) . . . . ?
V1 N4 C13 C18 -174.2(5) . . . . ?
Cr1 N9 C49 C50 -5.1(8) . . . . ?
Cr1 N9 C49 C68 179.8(4) . . . . ?
Cr1 N9 C66 C65 -4.5(9) . . . . ?
Cr1 N9 C66 C67 178.8(4) . . . . ?
Cr1 N10 C51 C50 5.9(8) . . . . ?
Cr1 N10 C51 C86 -176.4(4) . . . . ?
Cr1 N10 C52 C53 4.0(8) . . . . ?
Cr1 N10 C52 C85 178.1(4) . . . . ?
Cr1 N11 C54 C53 -4.5(8) . . . . ?
Cr1 N11 C54 C78 177.4(4) . . . . ?
Cr1 N11 C55 C56 -4.8(9) . . . . ?
Cr1 N11 C55 C77 180.0(4) . . . . ?
Cr1 N12 C63 C56 4.1(9) . . . . ?
Cr1 N12 C63 C76 -178.3(4) . . . . ?
Cr1 N12 C64 C65 5.0(8) . . . . ?
Cr1 N12 C64 C75 -179.2(4) . . . . ?
V2 N5 C24 C25 30.7(7) . . . . ?
V2 N5 C24 C48 -146.1(5) . . . . ?
V2 N5 C33 C32 0.0(6) . . . . ?
V2 N5 C33 C34 -174.4(5) . . . . ?
V2 N6 C26 C6 144.9(5) . . . . ?
V2 N6 C26 C25 -32.3(7) . . . . ?
V2 N6 C27 C28 2.3(7) . . . . ?
V2 N6 C27 C45 176.8(5) . . . . ?
V2 N7 C28 C27 0.8(6) . . . . ?
V2 N7 C28 C42 -175.1(5) . . . . ?
V2 N7 C29 C30 24.4(7) . . . . ?
V2 N7 C29 C41 -153.7(5) . . . . ?
V2 N8 C31 C30 -33.6(7) . . . . ?
V2 N8 C31 C40 142.4(5) . . . . ?
V2 N8 C32 C33 1.7(7) . . . . ?
V2 N8 C32 C39 176.1(5) . . . . ?
C1 C4 C5 C7 176.5(6) . . . . ?
C2 C10 C11 C12 169.5(6) . . . . ?
F1 Sb1 F3 Sb1A -25(3) . . . . ?
F1 Sb1 F4 Sb1A 47.1(19) . . . . ?
F1 Sb1 F5 Sb1A -47.5(19) . . . . ?
F2 Sb1 F3 Sb1A 154(3) . . . . ?
F2 Sb1 F4 Sb1A -132(2) . . . . ?
F2 Sb1 F5 Sb1A 131(2) . . . . ?
F3 Sb1_a F1 Sb1A_b 156(3) . . . . ?
F3 Sb1 F2 Sb1A -156(3) . . . . ?
F3 Sb1 F4 Sb1A 137(2) . . . . ?
F3 Sb1 F5 Sb1A -138(2) . . . . ?
F4 Sb1 F1 Sb1A -111(3) . . . . ?
F4 Sb1 F2 Sb1A 111(3) . . . . ?
F4 Sb1 F3 Sb1A -114(3) . . . . ?
F5 Sb1 F1 Sb1A 67(2) . . . . ?
F5 Sb1 F2 Sb1A -67(3) . . . . ?
F5 Sb1 F3 Sb1A 63(3) . . . . ?
F6 Sb1 F1 Sb1A -22(2) . . . . ?
F6 Sb1 F2 Sb1A 22(3) . . . . ?
F6 Sb1 F4 Sb1A -43.1(19) . . . . ?
F6 Sb1 F5 Sb1A 42.8(19) . . . . ?
N1 C4 C5 C7 -7.8(10) . . . . ?
N1 C14 C15 C16 -175.5(6) . . . . ?
N2 C8 C9 N3 -0.7(8) . . . . ?
N2 C8 C9 C1C -176.5(5) . . . . ?
N2 C8 C22 C20 177.8(6) . . . . ?
N3 C9 C1C C1D -176.5(6) . . . . ?
N3 C10 C11 C12 -12.3(10) . . . . ?
N4 C13 C14 N1 -2.4(8) . . . . ?
N4 C13 C14 C15 -176.7(5) . . . . ?
N4 C13 C18 C17 176.5(6) . . . . ?
N5 C24 C25 C26 9.3(10) . . . . ?
N5 C33 C34 C35 177.1(6) . . . . ?
N6 C27 C28 N7 -1.9(7) . . . . ?
N6 C27 C28 C42 174.4(5) . . . . ?
N6 C27 C45 C44 -176.4(6) . . . . ?
N7 C28 C42 C43 177.5(6) . . . . ?
N7 C29 C30 C31 14.8(10) . . . . ?
N8 C32 C33 N5 -1.1(7) . . . . ?
N8 C32 C33 C34 173.9(5) . . . . ?
N8 C32 C39 C37 -175.6(6) . . . . ?
N9 C49 C50 C51 -8.1(10) . . . . ?
N9 C49 C50 C87 176.5(5) . . . . ?
N9 C49 C68 C67 1.8(7) . . . . ?
N9 C66 C67 C68 1.9(7) . . . . ?
N10 C51 C86 C85 -2.6(7) . . . . ?
N10 C52 C53 C54 8.8(10) . . . . ?
N10 C52 C53 C79 -170.8(5) . . . . ?
N10 C52 C85 C86 -2.0(7) . . . . ?
N11 C54 C78 C77 4.4(7) . . . . ?
N11 C55 C56 C57 172.3(6) . . . . ?
N11 C55 C56 C63 -9.6(10) . . . . ?
N11 C55 C77 C78 2.9(7) . . . . ?
N12 C63 C76 C75 -3.0(7) . . . . ?
N12 C64 C65 C66 8.3(10) . . . . ?
N12 C64 C65 C69 -176.2(5) . . . . ?
N12 C64 C75 C76 -3.8(7) . . . . ?
C4 N1 C14 C13 161.0(6) . . . . ?
C4 N1 C14 C15 -25.3(9) . . . . ?
C4 C5 C7 C3 -172.5(6) . . . . ?
C4 C5 C7 N2 11.3(10) . . . . ?
C7 N2 C8 C9 -161.8(6) . . . . ?
C7 N2 C8 C22 23.8(10) . . . . ?
C8 N2 C7 C3 12.8(9) . . . . ?
C8 N2 C7 C5 -171.3(6) . . . . ?
C8 C9 C1C C1D -1.3(10) . . . . ?
C9 N3 C10 C2 -12.3(9) . . . . ?
C9 N3 C10 C11 169.7(6) . . . . ?
C9 C8 C22 C20 3.6(9) . . . . ?
C9 C1C C1D C20 2.3(10) . . . . ?
C9 C1C C1D C23 -177.5(7) . . . . ?
C10 N3 C9 C8 164.9(6) . . . . ?
C10 N3 C9 C1C -19.7(10) . . . . ?
C10 C11 C12 N4 10.4(10) . . . . ?
C10 C11 C12 C1B -172.7(6) . . . . ?
C12 N4 C13 C14 -160.2(6) . . . . ?
C12 N4 C13 C18 24.5(10) . . . . ?
C13 N4 C12 C11 -169.1(6) . . . . ?
C13 N4 C12 C1B 14.2(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 N1 C4 C1 -15.6(9) . . . . ?
C14 N1 C4 C5 168.9(5) . . . . ?
C14 C13 C18 C17 1.5(9) . . . . ?
C14 C15 C16 C17 4.5(10) . . . . ?
C14 C15 C16 C1A -177.9(6) . . . . ?
C15 C16 C17 C18 -4.0(10) . . . . ?
C15 C16 C17 C19 175.1(6) . . . . ?
C16 C17 C18 C13 1.0(10) . . . . ?
C18 C13 C14 N1 173.3(5) . . . . ?
C18 C13 C14 C15 -1.0(9) . . . . ?
C19 C17 C18 C13 -178.1(6) . . . . ?
C1A C16 C17 C18 178.5(6) . . . . ?
C1A C16 C17 C19 -2.4(10) . . . . ?
C1C C1D C20 C21 177.2(6) . . . . ?
C1C C1D C20 C22 -0.4(10) . . . . ?
C1D C20 C22 C8 -2.6(10) . . . . ?
C21 C20 C22 C8 179.7(6) . . . . ?
C22 C8 C9 N3 174.1(5) . . . . ?
C22 C8 C9 C1C -1.7(9) . . . . ?
C23 C1D C20 C21 -2.9(11) . . . . ?
C23 C1D C20 C22 179.4(7) . . . . ?
C24 N5 C33 C32 -158.1(5) . . . . ?
C24 N5 C33 C34 27.5(9) . . . . ?
C24 C25 C26 C6 174.1(6) . . . . ?
C24 C25 C26 N6 -8.5(10) . . . . ?
C26 N6 C27 C28 160.0(5) . . . . ?
C26 N6 C27 C45 -25.5(9) . . . . ?
C27 N6 C26 C6 -13.0(9) . . . . ?
C27 N6 C26 C25 169.8(6) . . . . ?
C27 C28 C42 C43 1.8(9) . . . . ?
C28 N7 C29 C30 -172.8(6) . . . . ?
C28 N7 C29 C41 9.0(9) . . . . ?
C28 C27 C45 C44 -2.1(9) . . . . ?
C28 C42 C43 C44 -0.3(10) . . . . ?
C28 C42 C43 C47 178.6(7) . . . . ?
C29 N7 C28 C27 -162.1(6) . . . . ?
C29 N7 C28 C42 22.1(10) . . . . ?
C29 C30 C31 N8 -9.9(10) . . . . ?
C29 C30 C31 C40 173.9(6) . . . . ?
C31 N8 C32 C33 159.6(6) . . . . ?
C31 N8 C32 C39 -26.0(10) . . . . ?
C32 N8 C31 C30 168.7(6) . . . . ?
C32 N8 C31 C40 -15.4(9) . . . . ?
C32 C33 C34 C35 2.9(9) . . . . ?
C33 N5 C24 C25 -171.0(5) . . . . ?
C33 N5 C24 C48 12.2(9) . . . . ?
C33 C32 C39 C37 -1.5(9) . . . . ?
C33 C34 C35 C36 178.8(6) . . . . ?
C33 C34 C35 C37 -2.4(10) . . . . ?
C34 C35 C37 C38 -177.6(7) . . . . ?
C34 C35 C37 C39 -0.1(10) . . . . ?
C35 C37 C39 C32 2.0(10) . . . . ?
C36 C35 C37 C38 1.2(10) . . . . ?
C36 C35 C37 C39 178.7(6) . . . . ?
C38 C37 C39 C32 179.5(7) . . . . ?
C39 C32 C33 N5 -175.9(5) . . . . ?
C39 C32 C33 C34 -0.9(9) . . . . ?
C41 C29 C30 C31 -166.9(6) . . . . ?
C42 C43 C44 C45 -2.3(10) . . . . ?
C42 C43 C44 C46 178.4(7) . . . . ?
C43 C44 C45 C27 3.5(10) . . . . ?
C45 C27 C28 N7 -176.9(5) . . . . ?
C45 C27 C28 C42 -0.6(9) . . . . ?
C46 C44 C45 C27 -177.2(6) . . . . ?
C47 C43 C44 C45 178.9(7) . . . . ?
C47 C43 C44 C46 -0.4(11) . . . . ?
C48 C24 C25 C26 -173.7(6) . . . . ?
C49 N9 C66 C65 175.9(6) . . . . ?
C49 N9 C66 C67 -0.7(6) . . . . ?
C49 C50 C51 N10 7.7(10) . . . . ?
C49 C50 C51 C86 -169.7(6) . . . . ?
C49 C50 C87 C88 106.0(7) . . . . ?
C49 C50 C87 C92 -70.0(8) . . . . ?
C50 C49 C68 C67 -173.3(6) . . . . ?
C50 C51 C86 C85 175.1(6) . . . . ?
C50 C87 C88 C89 -175.0(6) . . . . ?
C50 C87 C92 C91 176.0(6) . . . . ?
C51 N10 C52 C53 -173.8(6) . . . . ?
C51 N10 C52 C85 0.3(6) . . . . ?
C51 C50 C87 C88 -69.6(8) . . . . ?
C51 C50 C87 C92 114.4(7) . . . . ?
C52 N10 C51 C50 -176.4(6) . . . . ?
C52 N10 C51 C86 1.3(6) . . . . ?
C52 C53 C54 N11 -8.5(10) . . . . ?
C52 C53 C54 C78 169.2(6) . . . . ?
C52 C53 C79 C80 67.4(8) . . . . ?
C52 C53 C79 C84 -114.8(7) . . . . ?
C52 C85 C86 C51 2.7(7) . . . . ?
C53 C52 C85 C86 172.2(6) . . . . ?
C53 C54 C78 C77 -173.7(6) . . . . ?
C53 C79 C80 C81 178.5(6) . . . . ?
C53 C79 C84 C83 -179.1(6) . . . . ?
C54 N11 C55 C56 175.1(6) . . . . ?
C54 N11 C55 C77 -0.2(6) . . . . ?
C54 C53 C79 C80 -112.2(7) . . . . ?
C54 C53 C79 C84 65.6(8) . . . . ?
C55 N11 C54 C53 175.6(6) . . . . ?
C55 N11 C54 C78 -2.5(6) . . . . ?
C55 C56 C57 C58 108.3(7) . . . . ?
C55 C56 C57 C62 -72.3(8) . . . . ?
C55 C56 C63 N12 9.9(10) . . . . ?
C55 C56 C63 C76 -167.3(6) . . . . ?
C55 C77 C78 C54 -4.3(7) . . . . ?
C56 C55 C77 C78 -172.3(6) . . . . ?
C56 C57 C58 C59 178.9(7) . . . . ?
C56 C57 C62 C61 -179.4(8) . . . . ?
C56 C63 C76 C75 174.6(6) . . . . ?
C57 C56 C63 N12 -172.0(6) . . . . ?
C57 C56 C63 C76 10.8(9) . . . . ?
C57 C58 C59 C60 -0.3(12) . . . . ?
C58 C57 C62 C61 0.1(12) . . . . ?
C58 C59 C60 C61 1.5(13) . . . . ?
C59 C60 C61 C62 -2.0(14) . . . . ?
C60 C61 C62 C57 1.2(14) . . . . ?
C62 C57 C58 C59 -0.5(11) . . . . ?
C63 N12 C64 C65 -173.9(6) . . . . ?
C63 N12 C64 C75 1.9(7) . . . . ?
C63 C56 C57 C58 -70.0(8) . . . . ?
C63 C56 C57 C62 109.5(7) . . . . ?
C64 N12 C63 C56 -177.0(6) . . . . ?
C64 N12 C63 C76 0.6(7) . . . . ?
C64 C65 C66 N9 -8.7(10) . . . . ?
C64 C65 C66 C67 167.5(6) . . . . ?
C64 C65 C69 C70 95.1(7) . . . . ?
C64 C65 C69 C74 -84.9(7) . . . . ?
C64 C75 C76 C63 4.0(7) . . . . ?
C65 C64 C75 C76 172.0(6) . . . . ?
C65 C66 C67 C68 -174.8(6) . . . . ?
C65 C69 C70 C71 179.1(6) . . . . ?
C65 C69 C74 C73 -179.5(6) . . . . ?
C66 N9 C49 C50 174.5(6) . . . . ?
C66 N9 C49 C68 -0.6(6) . . . . ?
C66 C65 C69 C70 -89.1(8) . . . . ?
C66 C65 C69 C74 90.9(7) . . . . ?
C66 C67 C68 C49 -2.2(7) . . . . ?
C68 C49 C50 C51 166.3(6) . . . . ?
C68 C49 C50 C87 -9.1(9) . . . . ?
C69 C65 C66 N9 175.9(5) . . . . ?
C69 C65 C66 C67 -8.0(9) . . . . ?
C69 C70 C71 C72 1.0(12) . . . . ?
C70 C69 C74 C73 0.5(9) . . . . ?
C70 C71 C72 C73 -0.7(11) . . . . ?
C71 C72 C73 C74 0.4(10) . . . . ?
C72 C73 C74 C69 -0.2(10) . . . . ?
C74 C69 C70 C71 -0.8(10) . . . . ?
C75 C64 C65 C66 -166.8(6) . . . . ?
C75 C64 C65 C69 8.6(9) . . . . ?
C77 C55 C56 C57 -13.2(9) . . . . ?
C77 C55 C56 C63 164.9(6) . . . . ?
C79 C53 C54 N11 171.1(5) . . . . ?
C79 C53 C54 C78 -11.2(9) . . . . ?
C79 C80 C81 C82 0.0(10) . . . . ?
C80 C79 C84 C83 -1.3(9) . . . . ?
C80 C81 C82 C83 0.1(11) . . . . ?
C81 C82 C83 C84 -0.8(10) . . . . ?
C82 C83 C84 C79 1.4(10) . . . . ?
C84 C79 C80 C81 0.6(9) . . . . ?
C85 C52 C53 C54 -164.3(6) . . . . ?
C85 C52 C53 C79 16.1(9) . . . . ?
C87 C50 C51 N10 -177.1(5) . . . . ?
C87 C50 C51 C86 5.5(9) . . . . ?
C87 C88 C89 C90 -1.3(10) . . . . ?
C88 C87 C92 C91 -0.1(10) . . . . ?
C88 C89 C90 C91 0.7(11) . . . . ?
C89 C90 C91 C92 0.2(12) . . . . ?
C90 C91 C92 C87 -0.5(12) . . . . ?
C92 C87 C88 C89 1.0(10) . . . . ?

_olex2_date_sample_data_collection 2014/10/03
_olex2_date_sample_submission    2014/10/03
_olex2_submission_original_sample_id TH010
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethante'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
