# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1954799'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Cr F9 N3 O9 S3'
_chemical_formula_sum            'C18 H11 Cr F9 N3 O9 S3'
_chemical_formula_weight         732.48

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3872(15)
_cell_length_b                   13.4166(16)
_cell_length_c                   15.6840(18)
_cell_angle_alpha                81.472(6)
_cell_angle_beta                 68.974(5)
_cell_angle_gamma                85.355(6)
_cell_volume                     2599.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.91

_exptl_crystal_description       shunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75346
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         26.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10603
_reflns_number_gt                6805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model. There are two complexes
in the asymetric unit which differ slightly by the orientation of the triflate anion.
Another smaller unit cell was considered with only one complex in the asymetric unit, 
but the resolution give rise to a disorder on one of the equatorially coordinated triflate.
;
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         C         81 %Fit  
RESPONSE: Resolution by taking into account this apparent symmetry element 
gives rise to a disorder on one of the equatorially coordinated triflate.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.7178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10603
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr2 Cr 0.41216(4) 0.11308(4) 0.76686(3) 0.01340(13) Uani 1 1 d . . . . .
S6 S 0.42540(6) -0.06836(6) 0.92406(6) 0.0168(2) Uani 1 1 d . . . . .
S4 S 0.43875(6) 0.30928(6) 0.60821(6) 0.0174(2) Uani 1 1 d . . . . .
S5 S 0.17036(6) 0.04718(7) 0.80099(6) 0.0196(2) Uani 1 1 d . . . . .
F18 F 0.36101(15) -0.18982(15) 0.83889(14) 0.0288(5) Uani 1 1 d . . . . .
F16 F 0.38922(17) -0.25929(15) 0.96181(15) 0.0334(5) Uani 1 1 d . . . . .
F17 F 0.24702(15) -0.16469(15) 0.97264(15) 0.0340(5) Uani 1 1 d . . . . .
F13 F 0.0795(2) 0.19219(18) 0.7214(2) 0.0632(8) Uani 1 1 d . . . . .
F11 F 0.62912(17) 0.27855(19) 0.48762(15) 0.0456(6) Uani 1 1 d . . . . .
F15 F 0.01601(18) 0.04673(19) 0.73757(18) 0.0535(7) Uani 1 1 d . . . . .
F10 F 0.63018(17) 0.32581(18) 0.61253(15) 0.0414(6) Uani 1 1 d . . . . .
F14 F 0.1683(2) 0.0820(2) 0.63466(17) 0.0648(8) Uani 1 1 d . . . . .
F12 F 0.5910(2) 0.43251(19) 0.51215(18) 0.0581(7) Uani 1 1 d . . . . .
O10 O 0.44794(17) 0.20357(16) 0.64895(15) 0.0184(5) Uani 1 1 d . . . . .
O16 O 0.37248(16) 0.01617(16) 0.88054(15) 0.0169(5) Uani 1 1 d . . . . .
O18 O 0.53358(17) -0.09050(16) 0.86775(15) 0.0209(5) Uani 1 1 d . . . . .
O17 O 0.40123(18) -0.06213(17) 1.01941(15) 0.0248(6) Uani 1 1 d . . . . .
O13 O 0.26583(18) 0.11079(18) 0.76431(17) 0.0254(6) Uani 1 1 d . . . . .
O12 O 0.39882(18) 0.31517(18) 0.53482(16) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.39509(19) 0.37810(17) 0.67455(16) 0.0259(6) Uani 1 1 d . . . . .
O15 O 0.1958(2) -0.05577(18) 0.78776(19) 0.0353(7) Uani 1 1 d . . . . .
O14 O 0.0981(2) 0.0685(2) 0.88813(18) 0.0448(8) Uani 1 1 d . . . . .
N5 N 0.5575(2) 0.13001(19) 0.76598(18) 0.0143(6) Uani 1 1 d . . . . .
N4 N 0.3849(2) 0.23037(19) 0.84383(17) 0.0139(6) Uani 1 1 d . . . . .
N6 N 0.4966(2) 0.00501(19) 0.68532(18) 0.0156(6) Uani 1 1 d . . . . .
C23 C 0.4735(3) 0.2604(2) 0.8562(2) 0.0151(7) Uani 1 1 d . . . . .
C20 C 0.2827(3) 0.3630(3) 0.9256(2) 0.0205(8) Uani 1 1 d . . . . .
H20 H 0.2176 0.3980 0.9476 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3507(3) -0.1762(3) 0.9242(2) 0.0216(8) Uani 1 1 d . . . . .
C28 C 0.6383(2) 0.0720(2) 0.7161(2) 0.0158(7) Uani 1 1 d . . . . .
C29 C 0.6041(3) 0.0019(2) 0.6677(2) 0.0169(7) Uani 1 1 d . . . . .
C24 C 0.5738(2) 0.2022(2) 0.8102(2) 0.0142(7) Uani 1 1 d . . . . .
C25 C 0.6750(3) 0.2180(2) 0.8088(2) 0.0181(7) Uani 1 1 d . . . . .
H25 H 0.6868 0.2679 0.8392 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2911(3) 0.2816(2) 0.8790(2) 0.0187(8) Uani 1 1 d . . . . .
H19 H 0.2303 0.2613 0.8714 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4684(3) 0.3395(2) 0.9043(2) 0.0201(8) Uani 1 1 d . . . . .
H22 H 0.5291 0.3576 0.9134 0.024 Uiso 1 1 calc R U . . .
C26 C 0.7589(3) 0.1568(3) 0.7603(2) 0.0209(8) Uani 1 1 d . . . . .
H26 H 0.8277 0.1655 0.7589 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6725(3) -0.0595(2) 0.6072(2) 0.0225(8) Uani 1 1 d . . . . .
H30 H 0.7458 -0.0599 0.5948 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4561(3) -0.0543(2) 0.6443(2) 0.0212(8) Uani 1 1 d . . . . .
H33 H 0.3826 -0.0527 0.6570 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7421(3) 0.0827(3) 0.7137(2) 0.0207(8) Uani 1 1 d . . . . .
H27 H 0.7984 0.0417 0.6820 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5214(3) -0.1177(3) 0.5837(2) 0.0266(9) Uani 1 1 d . . . . .
H32 H 0.4922 -0.1580 0.5557 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5808(3) 0.3385(3) 0.5520(3) 0.0310(9) Uani 1 1 d . . . . .
C21 C 0.3717(3) 0.3921(3) 0.9393(2) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.3671 0.4462 0.9716 0.028 Uiso 1 1 calc R U . . .
C35 C 0.1058(3) 0.0953(3) 0.7191(3) 0.0323(10) Uani 1 1 d . . . . .
C31 C 0.6305(3) -0.1203(3) 0.5651(2) 0.0256(9) Uani 1 1 d . . . . .
H31 H 0.6755 -0.1627 0.5247 0.031 Uiso 1 1 calc R U . . .
Cr1 Cr 0.09414(4) 0.38352(4) 0.24504(3) 0.01275(13) Uani 1 1 d . . . . .
S1 S 0.14978(7) 0.58289(6) 0.09201(6) 0.0192(2) Uani 1 1 d . . . . .
S2 S 0.32991(6) 0.45965(7) 0.22210(6) 0.0195(2) Uani 1 1 d . . . . .
S3 S 0.05387(7) 0.18566(6) 0.40348(6) 0.0173(2) Uani 1 1 d . . . . .
F1 F -0.05508(16) 0.62931(17) 0.16804(14) 0.0392(6) Uani 1 1 d . . . . .
F2 F 0.03299(17) 0.73461(15) 0.05377(14) 0.0371(6) Uani 1 1 d . . . . .
F6 F 0.3795(2) 0.35847(19) 0.35718(17) 0.0533(7) Uani 1 1 d . . . . .
F3 F -0.00846(17) 0.59300(19) 0.02955(17) 0.0465(6) Uani 1 1 d . . . . .
F9 F -0.12966(17) 0.17641(18) 0.38108(16) 0.0430(6) Uani 1 1 d . . . . .
F4 F 0.42732(19) 0.28502(18) 0.23512(17) 0.0514(7) Uani 1 1 d . . . . .
F8 F -0.14183(17) 0.22705(19) 0.50885(16) 0.0476(7) Uani 1 1 d . . . . .
F7 F -0.10801(19) 0.07004(17) 0.49078(16) 0.0475(6) Uani 1 1 d . . . . .
F5 F 0.51288(18) 0.4137(2) 0.2397(2) 0.0678(9) Uani 1 1 d . . . . .
O5 O 0.3173(2) 0.54701(18) 0.26775(18) 0.0327(6) Uani 1 1 d . . . . .
O4 O 0.23326(17) 0.39821(17) 0.25731(16) 0.0227(6) Uani 1 1 d . . . . .
O1 O 0.12395(17) 0.47488(16) 0.12846(15) 0.0174(5) Uani 1 1 d . . . . .
O7 O 0.05528(17) 0.29316(16) 0.36337(14) 0.0170(5) Uani 1 1 d . . . . .
O9 O 0.09904(19) 0.11772(17) 0.33654(16) 0.0268(6) Uani 1 1 d . . . . .
O3 O 0.21983(18) 0.59296(17) -0.00186(16) 0.0253(6) Uani 1 1 d . . . . .
O8 O 0.0843(2) 0.17299(18) 0.48267(16) 0.0272(6) Uani 1 1 d . . . . .
O2 O 0.1691(2) 0.63625(18) 0.15688(17) 0.0293(6) Uani 1 1 d . . . . .
O6 O 0.3798(2) 0.4695(2) 0.12425(17) 0.0367(7) Uani 1 1 d . . . . .
N2 N -0.0468(2) 0.36382(19) 0.23857(17) 0.0134(6) Uani 1 1 d . . . . .
N3 N 0.13028(19) 0.26526(19) 0.16801(17) 0.0130(6) Uani 1 1 d . . . . .
N1 N 0.0033(2) 0.49070(19) 0.32373(18) 0.0145(6) Uani 1 1 d . . . . .
C16 C 0.0238(3) 0.6373(3) 0.0857(2) 0.0259(9) Uani 1 1 d . . . . .
C12 C 0.0568(3) 0.1547(2) 0.1004(2) 0.0177(7) Uani 1 1 d . . . . .
H12 H -0.0007 0.1360 0.0870 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2242(2) 0.2133(2) 0.1401(2) 0.0174(8) Uani 1 1 d . . . . .
H15 H 0.2814 0.2335 0.1533 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1540(3) 0.1017(2) 0.0722(2) 0.0207(8) Uani 1 1 d . . . . .
H13 H 0.1622 0.0470 0.0399 0.025 Uiso 1 1 calc R U . . .
C5 C -0.1029(2) 0.4914(2) 0.3369(2) 0.0158(7) Uani 1 1 d . . . . .
C6 C -0.1305(2) 0.4232(2) 0.2832(2) 0.0144(7) Uani 1 1 d . . . . .
C11 C 0.0463(2) 0.2354(2) 0.1486(2) 0.0143(7) Uani 1 1 d . . . . .
C4 C -0.1758(3) 0.5521(2) 0.3950(2) 0.0208(8) Uani 1 1 d . . . . .
H4 H -0.2483 0.5514 0.4038 0.025 Uiso 1 1 calc R U . . .
C7 C -0.2285(3) 0.4172(3) 0.2729(2) 0.0210(8) Uani 1 1 d . . . . .
H7 H -0.2865 0.4584 0.3018 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2376(3) 0.3482(3) 0.2185(2) 0.0231(8) Uani 1 1 d . . . . .
H8 H -0.3026 0.3437 0.2105 0.028 Uiso 1 1 calc R U . . .
C1 C 0.0382(3) 0.5519(2) 0.3673(2) 0.0195(8) Uani 1 1 d . . . . .
H1 H 0.1108 0.5516 0.3580 0.023 Uiso 1 1 calc R U . . .
C9 C -0.1514(3) 0.2854(2) 0.1753(2) 0.0196(8) Uani 1 1 d . . . . .
H9 H -0.1585 0.2385 0.1399 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2389(3) 0.1312(3) 0.0928(2) 0.0193(8) Uani 1 1 d . . . . .
H14 H 0.3045 0.0962 0.0750 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0549(2) 0.2950(2) 0.1869(2) 0.0143(7) Uani 1 1 d . . . . .
C18 C -0.0899(3) 0.1636(3) 0.4483(3) 0.0305(9) Uani 1 1 d . . . . .
C2 C -0.0316(3) 0.6155(3) 0.4255(2) 0.0267(9) Uani 1 1 d . . . . .
H2 H -0.0061 0.6581 0.4543 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4174(3) 0.3740(3) 0.2667(3) 0.0341(10) Uani 1 1 d . . . . .
C3 C -0.1395(3) 0.6144(3) 0.4401(2) 0.0267(9) Uani 1 1 d . . . . .
H3 H -0.1877 0.6552 0.4801 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr2 N5 1.972(3) . ?
Cr2 O16 1.974(2) . ?
Cr2 O13 1.976(2) . ?
Cr2 O10 1.979(2) . ?
Cr2 N4 2.055(3) . ?
Cr2 N6 2.065(3) . ?
S6 O17 1.426(2) . ?
S6 O18 1.434(2) . ?
S6 O16 1.497(2) . ?
S6 C36 1.824(4) . ?
S4 O12 1.423(2) . ?
S4 O11 1.428(2) . ?
S4 O10 1.481(2) . ?
S4 C34 1.833(4) . ?
S5 O14 1.417(3) . ?
S5 O15 1.423(3) . ?
S5 O13 1.482(2) . ?
S5 C35 1.810(4) . ?
F18 C36 1.333(4) . ?
F16 C36 1.337(4) . ?
F17 C36 1.331(4) . ?
F13 C35 1.321(4) . ?
F11 C34 1.332(4) . ?
F15 C35 1.332(4) . ?
F10 C34 1.324(4) . ?
F14 C35 1.317(4) . ?
F12 C34 1.317(4) . ?
N5 C24 1.344(4) . ?
N5 C28 1.351(4) . ?
N4 C19 1.353(4) . ?
N4 C23 1.368(4) . ?
N6 C33 1.347(4) . ?
N6 C29 1.362(4) . ?
C23 C22 1.375(5) . ?
C23 C24 1.495(4) . ?
C20 C19 1.377(5) . ?
C20 C21 1.380(5) . ?
C20 H20 0.9300 . ?
C28 C27 1.396(4) . ?
C28 C29 1.484(5) . ?
C29 C30 1.380(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C19 H19 0.9300 . ?
C22 C21 1.391(5) . ?
C22 H22 0.9300 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C33 C32 1.384(5) . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C32 C31 1.382(5) . ?
C32 H32 0.9300 . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
Cr1 N2 1.967(3) . ?
Cr1 O4 1.968(2) . ?
Cr1 O1 1.974(2) . ?
Cr1 O7 1.982(2) . ?
Cr1 N3 2.058(3) . ?
Cr1 N1 2.058(3) . ?
S1 O3 1.427(2) . ?
S1 O2 1.432(2) . ?
S1 O1 1.497(2) . ?
S1 C16 1.813(4) . ?
S2 O6 1.427(3) . ?
S2 O5 1.430(3) . ?
S2 O4 1.478(2) . ?
S2 C17 1.820(4) . ?
S3 O8 1.424(2) . ?
S3 O9 1.428(2) . ?
S3 O7 1.484(2) . ?
S3 C18 1.829(4) . ?
F1 C16 1.339(4) . ?
F2 C16 1.326(4) . ?
F6 C17 1.314(4) . ?
F3 C16 1.336(4) . ?
F9 C18 1.326(4) . ?
F4 C17 1.339(5) . ?
F8 C18 1.334(4) . ?
F7 C18 1.328(4) . ?
F5 C17 1.324(4) . ?
N2 C10 1.349(4) . ?
N2 C6 1.355(4) . ?
N3 C15 1.346(4) . ?
N3 C11 1.369(4) . ?
N1 C1 1.348(4) . ?
N1 C5 1.360(4) . ?
C12 C11 1.380(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C15 C14 1.381(4) . ?
C15 H15 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C5 C4 1.378(4) . ?
C5 C6 1.481(5) . ?
C6 C7 1.387(4) . ?
C11 C10 1.489(4) . ?
C4 C3 1.387(5) . ?
C4 H4 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9300 . ?
C1 C2 1.387(5) . ?
C1 H1 0.9300 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cr2 O16 93.80(10) . . ?
N5 Cr2 O13 174.29(10) . . ?
O16 Cr2 O13 90.43(9) . . ?
N5 Cr2 O10 88.89(10) . . ?
O16 Cr2 O10 175.97(9) . . ?
O13 Cr2 O10 87.09(9) . . ?
N5 Cr2 N4 79.26(10) . . ?
O16 Cr2 N4 90.13(10) . . ?
O13 Cr2 N4 96.92(10) . . ?
O10 Cr2 N4 93.33(10) . . ?
N5 Cr2 N6 79.49(11) . . ?
O16 Cr2 N6 93.12(10) . . ?
O13 Cr2 N6 104.12(10) . . ?
O10 Cr2 N6 84.40(10) . . ?
N4 Cr2 N6 158.67(11) . . ?
O17 S6 O18 119.07(14) . . ?
O17 S6 O16 111.69(13) . . ?
O18 S6 O16 113.58(13) . . ?
O17 S6 C36 103.82(15) . . ?
O18 S6 C36 104.58(14) . . ?
O16 S6 C36 101.66(14) . . ?
O12 S4 O11 118.19(14) . . ?
O12 S4 O10 111.58(14) . . ?
O11 S4 O10 113.99(14) . . ?
O12 S4 C34 104.86(16) . . ?
O11 S4 C34 105.70(17) . . ?
O10 S4 C34 100.18(16) . . ?
O14 S5 O15 117.85(18) . . ?
O14 S5 O13 113.62(16) . . ?
O15 S5 O13 112.81(15) . . ?
O14 S5 C35 105.98(18) . . ?
O15 S5 C35 104.73(18) . . ?
O13 S5 C35 99.34(16) . . ?
S4 O10 Cr2 143.47(14) . . ?
S6 O16 Cr2 137.57(13) . . ?
S5 O13 Cr2 140.55(15) . . ?
C24 N5 C28 122.4(3) . . ?
C24 N5 Cr2 119.2(2) . . ?
C28 N5 Cr2 118.2(2) . . ?
C19 N4 C23 118.4(3) . . ?
C19 N4 Cr2 126.7(2) . . ?
C23 N4 Cr2 114.8(2) . . ?
C33 N6 C29 119.5(3) . . ?
C33 N6 Cr2 125.9(2) . . ?
C29 N6 Cr2 114.4(2) . . ?
N4 C23 C22 121.6(3) . . ?
N4 C23 C24 113.9(3) . . ?
C22 C23 C24 124.5(3) . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
F18 C36 F17 108.5(3) . . ?
F18 C36 F16 107.9(3) . . ?
F17 C36 F16 108.8(3) . . ?
F18 C36 S6 111.4(2) . . ?
F17 C36 S6 111.2(2) . . ?
F16 C36 S6 108.9(2) . . ?
N5 C28 C27 119.5(3) . . ?
N5 C28 C29 113.8(3) . . ?
C27 C28 C29 126.7(3) . . ?
N6 C29 C30 121.2(3) . . ?
N6 C29 C28 114.0(3) . . ?
C30 C29 C28 124.8(3) . . ?
N5 C24 C25 120.8(3) . . ?
N5 C24 C23 112.8(3) . . ?
C25 C24 C23 126.4(3) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
N4 C19 C20 122.1(3) . . ?
N4 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N6 C33 C32 121.4(3) . . ?
N6 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C26 C27 C28 118.0(3) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
F12 C34 F10 108.8(3) . . ?
F12 C34 F11 108.2(3) . . ?
F10 C34 F11 108.3(3) . . ?
F12 C34 S4 110.2(3) . . ?
F10 C34 S4 110.9(3) . . ?
F11 C34 S4 110.5(3) . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
F14 C35 F13 108.8(3) . . ?
F14 C35 F15 107.3(3) . . ?
F13 C35 F15 107.2(3) . . ?
F14 C35 S5 110.9(3) . . ?
F13 C35 S5 112.0(3) . . ?
F15 C35 S5 110.5(3) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N2 Cr1 O4 177.05(10) . . ?
N2 Cr1 O1 87.21(10) . . ?
O4 Cr1 O1 95.74(9) . . ?
N2 Cr1 O7 89.73(10) . . ?
O4 Cr1 O7 87.32(9) . . ?
O1 Cr1 O7 176.69(9) . . ?
N2 Cr1 N3 79.57(10) . . ?
O4 Cr1 N3 100.38(10) . . ?
O1 Cr1 N3 87.54(10) . . ?
O7 Cr1 N3 93.13(10) . . ?
N2 Cr1 N1 79.53(10) . . ?
O4 Cr1 N1 100.38(10) . . ?
O1 Cr1 N1 93.45(10) . . ?
O7 Cr1 N1 84.76(10) . . ?
N3 Cr1 N1 159.00(10) . . ?
O3 S1 O2 120.33(15) . . ?
O3 S1 O1 111.21(14) . . ?
O2 S1 O1 112.70(14) . . ?
O3 S1 C16 103.51(15) . . ?
O2 S1 C16 103.87(16) . . ?
O1 S1 C16 102.87(15) . . ?
O6 S2 O5 118.79(16) . . ?
O6 S2 O4 113.33(15) . . ?
O5 S2 O4 112.89(15) . . ?
O6 S2 C17 105.55(18) . . ?
O5 S2 C17 104.63(17) . . ?
O4 S2 C17 98.80(16) . . ?
O8 S3 O9 118.40(15) . . ?
O8 S3 O7 111.48(14) . . ?
O9 S3 O7 113.84(13) . . ?
O8 S3 C18 104.95(16) . . ?
O9 S3 C18 105.01(17) . . ?
O7 S3 C18 100.89(16) . . ?
S2 O4 Cr1 143.54(15) . . ?
S1 O1 Cr1 139.17(14) . . ?
S3 O7 Cr1 142.99(14) . . ?
C10 N2 C6 123.1(3) . . ?
C10 N2 Cr1 118.6(2) . . ?
C6 N2 Cr1 118.3(2) . . ?
C15 N3 C11 118.6(3) . . ?
C15 N3 Cr1 126.8(2) . . ?
C11 N3 Cr1 114.5(2) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Cr1 126.1(2) . . ?
C5 N1 Cr1 114.4(2) . . ?
F2 C16 F1 107.2(3) . . ?
F2 C16 F3 107.3(3) . . ?
F1 C16 F3 107.2(3) . . ?
F2 C16 S1 110.7(2) . . ?
F1 C16 S1 112.4(2) . . ?
F3 C16 S1 111.8(2) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C7 119.4(3) . . ?
N2 C6 C5 113.3(3) . . ?
C7 C6 C5 127.2(3) . . ?
N3 C11 C12 121.3(3) . . ?
N3 C11 C10 113.8(3) . . ?
C12 C11 C10 124.8(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N2 C10 C9 119.7(3) . . ?
N2 C10 C11 113.3(3) . . ?
C9 C10 C11 127.0(3) . . ?
F7 C18 F9 108.6(3) . . ?
F7 C18 F8 108.2(3) . . ?
F9 C18 F8 108.4(3) . . ?
F7 C18 S3 109.9(3) . . ?
F9 C18 S3 111.2(3) . . ?
F8 C18 S3 110.5(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
F6 C17 F5 108.5(3) . . ?
F6 C17 F4 108.3(3) . . ?
F5 C17 F4 109.3(3) . . ?
F6 C17 S2 111.4(3) . . ?
F5 C17 S2 109.1(3) . . ?
F4 C17 S2 110.2(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.099



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1954801'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H23 Cr N9, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C43 H26 Cr F6 N10 O6 S2'
_chemical_formula_weight         1008.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.863(3)
_cell_length_b                   12.837(3)
_cell_length_c                   16.567(6)
_cell_angle_alpha                98.505(13)
_cell_angle_beta                 100.190(12)
_cell_angle_gamma                98.845(12)
_cell_volume                     2006.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3218
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.14

_exptl_crystal_description       shunk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21534
_diffrn_reflns_av_unetI/netI     0.1732
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         23.631
_diffrn_reflns_theta_full        23.631
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             5744
_reflns_number_gt                3032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5640
RESPONSE: The data were cut at 1.00 angstrom as there is no diffraction
above and Rint becomes much larger. The result is a quite low thetamax value as
well as poor resolution and data/parameters ratio.
;
_vrf_PLAT029_shelx               
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: The data were cut at 1.00 angstrom as there is no diffraction
above and Rint becomes much larger. The result is a quite low thetamax value as
well as poor resolution and data/parameters ratio.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+0.0248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5744
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.53927(13) 0.64628(8) 0.76848(7) 0.0217(4) Uani 1 1 d . . . . .
S1 S 1.0906(3) 0.76107(16) 1.01951(13) 0.0401(6) Uani 1 1 d . . . . .
S2 S 0.1958(3) 0.17578(17) 0.71551(14) 0.0433(6) Uani 1 1 d . . . . .
F3 F 1.1453(6) 0.6784(4) 0.8774(3) 0.0656(16) Uani 1 1 d . . . . .
N2 N 0.4757(6) 0.5475(4) 0.6662(3) 0.0198(14) Uani 1 1 d . . . . .
N3 N 0.6775(6) 0.5367(4) 0.7785(4) 0.0226(15) Uani 1 1 d . . . . .
N9 N 0.6816(6) 0.7646(4) 0.7409(4) 0.0205(14) Uani 1 1 d . . . . .
N7 N 0.4257(6) 0.5714(4) 0.8440(4) 0.0246(15) Uani 1 1 d . . . . .
N5 N 0.3753(6) 0.3954(4) 0.5170(4) 0.0219(15) Uani 1 1 d . . . . .
N8 N 0.6059(6) 0.7433(4) 0.8791(3) 0.0232(15) Uani 1 1 d . . . . .
N4 N 0.1537(6) 0.4374(5) 0.4026(4) 0.0272(15) Uani 1 1 d . . . . .
N6 N 0.5074(7) 0.2180(4) 0.4979(4) 0.0277(16) Uani 1 1 d . . . . .
O2 O 1.0677(7) 0.8656(4) 1.0494(4) 0.0532(17) Uani 1 1 d . . . . .
N1 N 0.3691(6) 0.7075(4) 0.7077(4) 0.0234(15) Uani 1 1 d . . . . .
F4 F 0.2939(7) 0.0699(4) 0.5996(3) 0.0700(17) Uani 1 1 d . . . . .
O6 O 0.2082(7) 0.0902(4) 0.7607(3) 0.0551(18) Uani 1 1 d . . . . .
O5 O 0.0689(7) 0.2174(5) 0.7131(4) 0.0543(17) Uani 1 1 d . . . . .
F2 F 1.0238(7) 0.7956(5) 0.8687(4) 0.096(2) Uani 1 1 d . . . . .
C7 C 0.5301(7) 0.4574(5) 0.6499(4) 0.0153(16) Uani 1 1 d . . . . .
F6 F 0.0716(7) 0.0282(5) 0.5872(3) 0.0784(18) Uani 1 1 d . . . . .
C19 C 0.4810(7) 0.3836(5) 0.5768(4) 0.0164(17) Uani 1 1 d . . . . .
F5 F 0.1614(8) 0.1771(5) 0.5556(4) 0.094(2) Uani 1 1 d . . . . .
C9 C 0.7134(8) 0.3653(5) 0.7076(5) 0.0240(19) Uani 1 1 d . . . . .
C8 C 0.6436(7) 0.4525(5) 0.7134(4) 0.0175(17) Uani 1 1 d . . . . .
C5 C 0.3078(7) 0.6493(5) 0.6299(4) 0.0195(17) Uani 1 1 d . . . . .
O3 O 0.9751(8) 0.6765(5) 1.0039(4) 0.080(3) Uani 1 1 d . . . . .
C6 C 0.3652(8) 0.5577(5) 0.6076(4) 0.0210(18) Uani 1 1 d . . . . .
F1 F 1.2421(8) 0.8380(5) 0.9227(4) 0.114(3) Uani 1 1 d . . . . .
C17 C 0.2013(7) 0.5071(5) 0.4746(4) 0.0209(18) Uani 1 1 d . . . . .
C4 C 0.1975(8) 0.6736(5) 0.5766(4) 0.0230(18) Uani 1 1 d . . . . .
C34 C 0.7070(8) 0.8323(5) 0.8855(4) 0.0244(18) Uani 1 1 d . . . . .
O4 O 0.3241(8) 0.2542(5) 0.7286(5) 0.085(2) Uani 1 1 d . . . . .
C10 C 0.8275(8) 0.3688(6) 0.7737(5) 0.0284(19) Uani 1 1 d . . . . .
H10 H 0.8792 0.3121 0.7732 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7863(8) 0.5374(6) 0.8382(5) 0.0292(19) Uani 1 1 d . . . . .
H12 H 0.8131 0.5969 0.8829 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3161(8) 0.4829(6) 0.5328(4) 0.0236(18) Uani 1 1 d . . . . .
C35 C 0.7431(8) 0.8463(5) 0.8058(5) 0.0259(19) Uani 1 1 d . . . . .
C25 C 0.3303(8) 0.4791(5) 0.8194(5) 0.0252(19) Uani 1 1 d . . . . .
H25 H 0.3157 0.4427 0.7635 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6647(8) 0.2836(5) 0.6322(5) 0.0256(19) Uani 1 1 d . . . . .
C29 C 0.4492(8) 0.6200(6) 0.9253(5) 0.0262(19) Uani 1 1 d . . . . .
C36 C 0.8341(8) 0.9352(6) 0.7954(5) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.8765 0.9915 0.8410 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1433(7) 0.6011(5) 0.4958(5) 0.0243(19) Uani 1 1 d . . . . .
C30 C 0.5587(8) 0.7191(6) 0.9472(5) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.5525(8) 0.2912(5) 0.5687(4) 0.0244(18) Uani 1 1 d . . . . .
C3 C 0.1458(8) 0.7657(6) 0.6046(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.0706 0.7871 0.5706 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0482(8) 0.4593(6) 0.3485(5) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.0126 0.4102 0.2975 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8012(8) 0.8571(6) 0.6522(5) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.8206 0.8592 0.5983 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3773(8) 0.5793(6) 0.9798(5) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.3964 0.6141 1.0365 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7106(8) 0.7693(6) 0.6662(5) 0.0280(19) Uani 1 1 d . . . . .
H39 H 0.6691 0.7120 0.6212 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0353(8) 0.6197(6) 0.4363(5) 0.034(2) Uani 1 1 d . . . . .
H15 H -0.0058 0.6813 0.4467 0.040 Uiso 1 1 calc R U . . .
O1 O 1.2181(8) 0.7356(6) 1.0636(4) 0.083(2) Uani 1 1 d . . . . .
C37 C 0.8610(9) 0.9393(6) 0.7163(5) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.9213 0.9996 0.7071 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6815(9) 0.1206(6) 0.5472(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.7238 0.0595 0.5373 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7294(9) 0.1938(6) 0.6193(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.8051 0.1843 0.6600 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5714(9) 0.1360(6) 0.4891(5) 0.0293(19) Uani 1 1 d . . . . .
H24 H 0.5397 0.0838 0.4396 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6100(9) 0.7814(6) 1.0236(5) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.5750 0.7639 1.0707 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3189(8) 0.7944(6) 0.7319(5) 0.0280(19) Uani 1 1 d . . . . .
H1 H 0.3605 0.8379 0.7846 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8635(9) 0.4551(6) 0.8389(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.9399 0.4582 0.8837 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2071(9) 0.8237(6) 0.6823(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.1724 0.8854 0.7027 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0113(9) 0.5486(7) 0.3623(5) 0.037(2) Uani 1 1 d . . . . .
H14 H -0.0842 0.5610 0.3210 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2543(8) 0.4362(6) 0.8719(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.1871 0.3719 0.8524 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2763(9) 0.4872(6) 0.9531(5) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.2231 0.4598 0.9904 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7621(9) 0.8962(6) 0.9629(5) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.8328 0.9575 0.9682 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7143(9) 0.8710(6) 1.0324(5) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.7522 0.9144 1.0857 0.048 Uiso 1 1 calc R U . . .
N10 N 0.5012(10) 0.9952(6) 0.8808(6) 0.077(3) Uani 1 1 d . . . . .
C41 C 0.1759(11) 0.1126(7) 0.6118(6) 0.054(3) Uani 1 1 d . . . . .
C40 C 1.1288(10) 0.7708(7) 0.9172(6) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.5333(10) 1.0487(8) 0.8331(7) 0.063(3) Uani 1 1 d . . . . .
C43 C 0.5792(11) 1.1144(9) 0.7784(7) 0.084(4) Uani 1 1 d . . . . .
H43A H 0.5776 1.0699 0.7247 0.125 Uiso 1 1 calc R U . . .
H43B H 0.6750 1.1529 0.8025 0.125 Uiso 1 1 calc R U . . .
H43C H 0.5169 1.1662 0.7700 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N2 1.901(6) . ?
Cr1 N8 1.997(6) . ?
Cr1 N7 2.065(6) . ?
Cr1 N9 2.065(6) . ?
Cr1 N3 2.108(6) . ?
Cr1 N1 2.119(6) . ?
S1 O3 1.405(6) . ?
S1 O2 1.426(6) . ?
S1 O1 1.447(7) . ?
S1 C40 1.818(10) . ?
S2 O6 1.426(5) . ?
S2 O5 1.430(6) . ?
S2 O4 1.452(7) . ?
S2 C41 1.752(10) . ?
F3 C40 1.317(9) . ?
N2 C7 1.359(8) . ?
N2 C6 1.362(8) . ?
N3 C12 1.322(9) . ?
N3 C8 1.364(8) . ?
N9 C39 1.325(9) . ?
N9 C35 1.365(9) . ?
N7 C25 1.354(8) . ?
N7 C29 1.361(9) . ?
N5 C19 1.349(8) . ?
N5 C18 1.357(9) . ?
N8 C30 1.355(9) . ?
N8 C34 1.373(9) . ?
N4 C17 1.342(9) . ?
N4 C13 1.343(9) . ?
N6 C24 1.311(9) . ?
N6 C20 1.349(9) . ?
N1 C1 1.326(9) . ?
N1 C5 1.373(9) . ?
F4 C41 1.394(11) . ?
F2 C40 1.304(10) . ?
C7 C19 1.383(9) . ?
C7 C8 1.410(9) . ?
F6 C41 1.332(10) . ?
C19 C20 1.471(10) . ?
F5 C41 1.338(8) . ?
C9 C8 1.402(9) . ?
C9 C10 1.415(10) . ?
C9 C21 1.462(10) . ?
C5 C4 1.381(9) . ?
C5 C6 1.410(10) . ?
C6 C18 1.409(10) . ?
F1 C40 1.283(10) . ?
C17 C16 1.437(10) . ?
C17 C18 1.455(10) . ?
C4 C3 1.406(10) . ?
C4 C16 1.473(10) . ?
C34 C33 1.384(10) . ?
C34 C35 1.457(10) . ?
C10 C11 1.382(10) . ?
C12 C11 1.395(11) . ?
C35 C36 1.391(10) . ?
C25 C26 1.366(10) . ?
C21 C22 1.408(10) . ?
C21 C20 1.412(10) . ?
C29 C28 1.359(10) . ?
C29 C30 1.489(10) . ?
C36 C37 1.388(10) . ?
C16 C15 1.393(10) . ?
C30 C31 1.359(10) . ?
C3 C2 1.371(11) . ?
C13 C14 1.374(11) . ?
C38 C37 1.357(10) . ?
C38 C39 1.401(10) . ?
C28 C27 1.383(10) . ?
C15 C14 1.374(11) . ?
C23 C22 1.365(11) . ?
C23 C24 1.378(11) . ?
C31 C32 1.391(10) . ?
C1 C2 1.389(10) . ?
C26 C27 1.370(11) . ?
C33 C32 1.382(10) . ?
N10 C42 1.175(12) . ?
C42 C43 1.411(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N8 176.9(2) . . ?
N2 Cr1 N7 100.5(2) . . ?
N8 Cr1 N7 77.1(2) . . ?
N2 Cr1 N9 103.9(2) . . ?
N8 Cr1 N9 78.5(2) . . ?
N7 Cr1 N9 155.6(2) . . ?
N2 Cr1 N3 77.3(2) . . ?
N8 Cr1 N3 100.7(2) . . ?
N7 Cr1 N3 89.9(2) . . ?
N9 Cr1 N3 95.0(2) . . ?
N2 Cr1 N1 77.0(2) . . ?
N8 Cr1 N1 105.0(2) . . ?
N7 Cr1 N1 94.8(2) . . ?
N9 Cr1 N1 91.1(2) . . ?
N3 Cr1 N1 154.3(2) . . ?
O3 S1 O2 117.0(5) . . ?
O3 S1 O1 113.3(5) . . ?
O2 S1 O1 113.8(4) . . ?
O3 S1 C40 104.3(4) . . ?
O2 S1 C40 103.5(4) . . ?
O1 S1 C40 102.7(4) . . ?
O6 S2 O5 115.9(4) . . ?
O6 S2 O4 113.9(4) . . ?
O5 S2 O4 116.3(4) . . ?
O6 S2 C41 103.0(4) . . ?
O5 S2 C41 101.8(4) . . ?
O4 S2 C41 103.1(5) . . ?
C7 N2 C6 115.5(6) . . ?
C7 N2 Cr1 122.1(5) . . ?
C6 N2 Cr1 122.2(5) . . ?
C12 N3 C8 117.6(6) . . ?
C12 N3 Cr1 129.7(5) . . ?
C8 N3 Cr1 112.7(4) . . ?
C39 N9 C35 119.2(6) . . ?
C39 N9 Cr1 125.6(5) . . ?
C35 N9 Cr1 115.1(5) . . ?
C25 N7 C29 117.7(6) . . ?
C25 N7 Cr1 125.7(5) . . ?
C29 N7 Cr1 116.6(5) . . ?
C19 N5 C18 116.5(6) . . ?
C30 N8 C34 120.6(6) . . ?
C30 N8 Cr1 121.0(5) . . ?
C34 N8 Cr1 118.4(5) . . ?
C17 N4 C13 117.1(7) . . ?
C24 N6 C20 117.4(7) . . ?
C1 N1 C5 116.7(6) . . ?
C1 N1 Cr1 129.9(5) . . ?
C5 N1 Cr1 113.4(5) . . ?
N2 C7 C19 122.3(6) . . ?
N2 C7 C8 112.2(6) . . ?
C19 C7 C8 125.5(6) . . ?
N5 C19 C7 122.4(6) . . ?
N5 C19 C20 122.3(6) . . ?
C7 C19 C20 115.3(6) . . ?
C8 C9 C10 116.3(7) . . ?
C8 C9 C21 116.5(7) . . ?
C10 C9 C21 127.2(7) . . ?
N3 C8 C9 124.1(6) . . ?
N3 C8 C7 115.4(6) . . ?
C9 C8 C7 120.5(6) . . ?
N1 C5 C4 124.9(7) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 120.9(7) . . ?
N2 C6 C18 122.1(7) . . ?
N2 C6 C5 113.2(6) . . ?
C18 C6 C5 124.7(7) . . ?
N4 C17 C16 123.1(7) . . ?
N4 C17 C18 116.7(6) . . ?
C16 C17 C18 120.1(7) . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C16 117.6(6) . . ?
C3 C4 C16 125.5(7) . . ?
N8 C34 C33 119.2(7) . . ?
N8 C34 C35 112.8(6) . . ?
C33 C34 C35 128.0(7) . . ?
C11 C10 C9 119.7(7) . . ?
N3 C12 C11 123.3(7) . . ?
N5 C18 C6 121.1(7) . . ?
N5 C18 C17 123.2(6) . . ?
C6 C18 C17 115.8(7) . . ?
N9 C35 C36 121.7(7) . . ?
N9 C35 C34 115.0(6) . . ?
C36 C35 C34 123.3(7) . . ?
N7 C25 C26 122.7(7) . . ?
C22 C21 C20 116.9(7) . . ?
C22 C21 C9 121.2(7) . . ?
C20 C21 C9 121.9(6) . . ?
C28 C29 N7 121.5(7) . . ?
C28 C29 C30 124.4(7) . . ?
N7 C29 C30 114.1(6) . . ?
C37 C36 C35 118.1(7) . . ?
C15 C16 C17 116.7(7) . . ?
C15 C16 C4 122.4(7) . . ?
C17 C16 C4 120.8(7) . . ?
N8 C30 C31 121.2(7) . . ?
N8 C30 C29 111.1(6) . . ?
C31 C30 C29 127.7(7) . . ?
N6 C20 C21 123.1(7) . . ?
N6 C20 C19 116.7(7) . . ?
C21 C20 C19 120.2(6) . . ?
C2 C3 C4 118.1(7) . . ?
N4 C13 C14 123.9(8) . . ?
C37 C38 C39 119.5(7) . . ?
C29 C28 C27 120.1(7) . . ?
N9 C39 C38 121.4(7) . . ?
C14 C15 C16 119.6(7) . . ?
C38 C37 C36 120.0(7) . . ?
C22 C23 C24 119.4(7) . . ?
C23 C22 C21 118.9(8) . . ?
N6 C24 C23 124.2(7) . . ?
C30 C31 C32 119.6(8) . . ?
N1 C1 C2 121.9(7) . . ?
C10 C11 C12 119.1(7) . . ?
C3 C2 C1 121.5(8) . . ?
C15 C14 C13 119.5(8) . . ?
C25 C26 C27 119.1(7) . . ?
C26 C27 C28 118.9(7) . . ?
C32 C33 C34 120.1(7) . . ?
C33 C32 C31 119.3(7) . . ?
F6 C41 F5 107.7(8) . . ?
F6 C41 F4 103.5(8) . . ?
F5 C41 F4 104.1(7) . . ?
F6 C41 S2 114.5(7) . . ?
F5 C41 S2 114.9(7) . . ?
F4 C41 S2 111.0(7) . . ?
F1 C40 F2 110.9(8) . . ?
F1 C40 F3 106.9(8) . . ?
F2 C40 F3 104.2(7) . . ?
F1 C40 S1 111.3(7) . . ?
F2 C40 S1 111.0(7) . . ?
F3 C40 S1 112.2(5) . . ?
N10 C42 C43 177.0(11) . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1954802'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C39 H23 Cr N9), 2(C F3 O3 S), 2(C4 H10 O), 3(C2 H3 N)'
_chemical_formula_sum            'C94 H75 Cr2 F6 N21 O8 S2'
_chemical_formula_weight         1908.87

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8374(5)
_cell_length_b                   13.4385(6)
_cell_length_c                   15.1456(8)
_cell_angle_alpha                81.115(2)
_cell_angle_beta                 87.233(2)
_cell_angle_gamma                76.720(2)
_cell_volume                     2120.85(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SABADS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100958
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.574
_diffrn_reflns_theta_max         26.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8358
_reflns_number_gt                7763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the acetonitrile molecule was found to be disordered over two positions 
and resides on an inversion center, the two positions being therefore equivalent 
by symmetry. N11 and C48 atoms reside on the same position and were refined using 
EADP and EXYZ contraints. C47A and C47B atom positions were constrained at fixed 
positions as these atoms are very close to an inversion center at 0.5 0.5 0.

All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model, except for those 
on the disordered acetonitrile (ie on C48), which were not introduced but are 
taken into account in the compound formula.
;
_vrf_PLAT701_shelx               
;
PROBLEM: Bond    Calc 0.38080(10), Rep  0.38119(1), Dev..       3.91 Sigma 
              C47B     -C47B            1.555   2.665 ........     #   82 Check
RESPONSE: These two atoms do not coexist and are part of a disordered 
acetonitrile molecule which resides on an inversion center.
;
_vrf_PLAT315_shelx               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C48 Check 
RESPONSE: Hydrogen atoms on this disordered acetonitrile molecule were not introduced
but are taken into account in the formula.
;
_vrf_PLAT161_shelx               
;
PROBLEM: Missing or Zero s.u. (esd) on x,y,z-coordinate
RESPONSE: One of the acetonitrile molecule was found to be disordered over two 
positions 
and resides on an inversion center, the two positions being therefore equivalent 
by symmetry. N11 and C48 atoms reside on the same position and were refined using 
EADP and EXYZ contraints. C47A and C47B atom positions were constrained at fixed 
positions as these atoms are very close to an inversion center at 0.5 0.5 0.
;
_vrf_PLAT162_shelx               
;
PROBLEM: Missing or Zero s.u. (esd) on x,y,z-coordinate
RESPONSE: One of the acetonitrile molecule was found to be disordered over two positions 
and resides on an inversion center, the two positions being therefore equivalent 
by symmetry. N11 and C48 atoms reside on the same position and were refined using 
EADP and EXYZ contraints. C47A and C47B atom positions were constrained at fixed 
positions as these atoms are very close to an inversion center at 0.5 0.5 0.
;
_vrf_PLAT163_shelx               
;
PROBLEM: Missing or Zero s.u. (esd) on x,y,z-coordinate
RESPONSE: One of the acetonitrile molecule was found to be disordered over two positions 
and resides on an inversion center, the two positions being therefore equivalent 
by symmetry. N11 and C48 atoms reside on the same position and were refined using 
EADP and EXYZ contraints. C47A and C47B atom positions were constrained at fixed 
positions as these atoms are very close to an inversion center at 0.5 0.5 0.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8358
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.43804(3) 0.73513(2) 0.71969(2) 0.01498(8) Uani 1 1 d . . . . .
S1 S 0.05387(4) 1.24457(3) 0.92242(3) 0.01801(10) Uani 1 1 d . . . . .
F3 F -0.07843(13) 1.16689(12) 1.05442(9) 0.0439(4) Uani 1 1 d . . . . .
O2 O 0.02638(14) 1.27361(12) 0.82826(9) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.05190(15) 1.33018(11) 0.96958(10) 0.0308(3) Uani 1 1 d . . . . .
F1 F -0.19090(12) 1.26884(12) 0.95081(11) 0.0483(4) Uani 1 1 d . . . . .
O1 O 0.15830(13) 1.15709(11) 0.94370(10) 0.0286(3) Uani 1 1 d . . . . .
F2 F -0.09566(15) 1.11604(12) 0.92918(11) 0.0499(4) Uani 1 1 d . . . . .
O4 O 0.19377(14) 0.10961(12) 0.23458(10) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.42011(14) 0.67656(11) 0.61501(10) 0.0156(3) Uani 1 1 d . . . . .
N8 N 0.45607(14) 0.79523(11) 0.82528(10) 0.0166(3) Uani 1 1 d . . . . .
N7 N 0.28430(14) 0.85634(12) 0.71206(10) 0.0182(3) Uani 1 1 d . . . . .
N1 N 0.31930(14) 0.63111(11) 0.76443(10) 0.0164(3) Uani 1 1 d . . . . .
N9 N 0.60167(14) 0.63834(12) 0.77421(10) 0.0180(3) Uani 1 1 d . . . . .
N5 N 0.38593(14) 0.59496(12) 0.45735(10) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.53961(14) 0.81538(12) 0.62055(11) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.22487(16) 0.45878(13) 0.47090(11) 0.0236(3) Uani 1 1 d . . . . .
N6 N 0.50313(15) 0.66963(14) 0.30078(11) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.34851(16) 0.60577(13) 0.61449(11) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.29160(16) 0.58030(13) 0.69846(11) 0.0148(3) Uani 1 1 d . . . . .
C18 C 0.33065(16) 0.56679(13) 0.53719(11) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.47175(16) 0.70774(14) 0.53461(12) 0.0163(3) Uani 1 1 d . . . . .
C29 C 0.26829(17) 0.91399(14) 0.78085(12) 0.0188(4) Uani 1 1 d . . . . .
C19 C 0.45581(16) 0.66703(14) 0.45783(12) 0.0175(4) Uani 1 1 d . . . . .
C35 C 0.64220(17) 0.66476(14) 0.84978(12) 0.0177(4) Uani 1 1 d . . . . .
C34 C 0.55886(17) 0.75447(14) 0.88043(12) 0.0177(4) Uani 1 1 d . . . . .
C17 C 0.24655(16) 0.49486(13) 0.54609(12) 0.0171(4) Uani 1 1 d . . . . .
C36 C 0.75242(18) 0.60779(15) 0.89327(13) 0.0216(4) Uani 1 1 d . . . . .
H36 H 0.7791 0.6276 0.9455 0.026 Uiso 1 1 calc R U . . .
C8 C 0.53861(16) 0.78567(14) 0.53797(12) 0.0183(4) Uani 1 1 d . . . . .
C25 C 0.19746(18) 0.88288(15) 0.64586(13) 0.0224(4) Uani 1 1 d . . . . .
H25 H 0.2080 0.8428 0.5984 0.027 Uiso 1 1 calc R U . . .
C30 C 0.36709(17) 0.87970(14) 0.84660(12) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.59704(17) 0.82734(15) 0.46070(13) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.51648(17) 0.70841(15) 0.37613(12) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.19059(17) 0.46600(13) 0.63047(12) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.57391(19) 0.79627(15) 0.95585(13) 0.0231(4) Uani 1 1 d . . . . .
H33 H 0.6461 0.7681 0.9924 0.028 Uiso 1 1 calc R U . . .
C2 C 0.18447(18) 0.54270(15) 0.86150(12) 0.0235(4) Uani 1 1 d . . . . .
H2 H 0.1475 0.5310 0.9192 0.028 Uiso 1 1 calc R U . . .
C3 C 0.15943(17) 0.49059(14) 0.79459(12) 0.0203(4) Uani 1 1 d . . . . .
H3 H 0.1068 0.4423 0.8065 0.024 Uiso 1 1 calc R U . . .
C39 C 0.67171(19) 0.55478(15) 0.74148(13) 0.0244(4) Uani 1 1 d . . . . .
H39 H 0.6448 0.5360 0.6889 0.029 Uiso 1 1 calc R U . . .
C4 C 0.21251(16) 0.50992(13) 0.70940(12) 0.0165(3) Uani 1 1 d . . . . .
C28 C 0.16463(18) 0.99799(15) 0.78326(14) 0.0238(4) Uani 1 1 d . . . . .
H28 H 0.1538 1.0369 0.8315 0.029 Uiso 1 1 calc R U . . .
C15 C 0.11301(18) 0.39474(15) 0.63412(13) 0.0232(4) Uani 1 1 d . . . . .
H15 H 0.0748 0.3723 0.6891 0.028 Uiso 1 1 calc R U . . .
C31 C 0.37823(19) 0.92228(15) 0.92314(13) 0.0230(4) Uani 1 1 d . . . . .
H31 H 0.3153 0.9795 0.9377 0.028 Uiso 1 1 calc R U . . .
N10 N 0.1650(2) 0.85117(17) 0.43765(14) 0.0471(6) Uani 1 1 d . . . . .
C37 C 0.82212(18) 0.52223(16) 0.85939(14) 0.0261(4) Uani 1 1 d . . . . .
H37 H 0.8969 0.4819 0.8883 0.031 Uiso 1 1 calc R U . . .
C10 C 0.66087(19) 0.90448(16) 0.47103(15) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.7021 0.9358 0.4212 0.036 Uiso 1 1 calc R U . . .
C1 C 0.26357(18) 0.61201(15) 0.84451(12) 0.0209(4) Uani 1 1 d . . . . .
H1 H 0.2787 0.6471 0.8913 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4819(2) 0.88048(16) 0.97795(13) 0.0264(4) Uani 1 1 d . . . . .
H32 H 0.4903 0.9090 1.0304 0.032 Uiso 1 1 calc R U . . .
C12 C 0.60210(18) 0.88912(15) 0.62717(14) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.6048 0.9113 0.6835 0.031 Uiso 1 1 calc R U . . .
C40 C -0.08489(19) 1.19642(16) 0.96685(13) 0.0252(4) Uani 1 1 d . . . . .
C38 C 0.7815(2) 0.49588(16) 0.78241(14) 0.0287(4) Uani 1 1 d . . . . .
H38 H 0.8289 0.4376 0.7579 0.034 Uiso 1 1 calc R U . . .
C26 C 0.09521(19) 0.96508(16) 0.64455(14) 0.0276(4) Uani 1 1 d . . . . .
H26 H 0.0368 0.9820 0.5968 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1498(2) 0.39270(17) 0.47789(14) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.1337 0.3676 0.4253 0.035 Uiso 1 1 calc R U . . .
C21 C 0.58584(17) 0.78614(15) 0.37838(13) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.0927(2) 0.35770(16) 0.55766(15) 0.0295(5) Uani 1 1 d . . . . .
H14 H 0.0409 0.3092 0.5591 0.035 Uiso 1 1 calc R U . . .
C27 C 0.07859(19) 1.02353(16) 0.71489(15) 0.0285(4) Uani 1 1 d . . . . .
H27 H 0.0082 1.0806 0.7155 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6636(2) 0.93458(16) 0.55359(16) 0.0316(5) Uani 1 1 d . . . . .
H11 H 0.7074 0.9864 0.5608 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0878(2) 0.19439(16) 0.21878(14) 0.0288(4) Uani 1 1 d . . . . .
H44A H 0.0092 0.1692 0.2169 0.035 Uiso 1 1 calc R U . . .
H44B H 0.0984 0.2373 0.1609 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5586(2) 0.70611(18) 0.22622(14) 0.0315(5) Uani 1 1 d . . . . .
H24 H 0.5487 0.6797 0.1730 0.038 Uiso 1 1 calc R U . . .
C22 C 0.64327(19) 0.82077(17) 0.29763(14) 0.0310(5) Uani 1 1 d . . . . .
H22 H 0.6912 0.8720 0.2958 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6300(2) 0.78050(19) 0.22155(14) 0.0348(5) Uani 1 1 d . . . . .
H23 H 0.6689 0.8030 0.1669 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2078(2) 0.04187(18) 0.16984(14) 0.0318(5) Uani 1 1 d . . . . .
H45A H 0.2191 0.0797 0.1096 0.038 Uiso 1 1 calc R U . . .
H45B H 0.1312 0.0136 0.1696 0.038 Uiso 1 1 calc R U . . .
C42 C 0.1749(2) 0.79563(18) 0.38684(15) 0.0340(5) Uani 1 1 d . . . . .
C43 C 0.0801(2) 0.25697(17) 0.29390(16) 0.0355(5) Uani 1 1 d . . . . .
H43A H 0.1583 0.2817 0.2950 0.053 Uiso 1 1 calc R U . . .
H43B H 0.0695 0.2138 0.3508 0.053 Uiso 1 1 calc R U . . .
H43C H 0.0075 0.3162 0.2848 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1858(2) 0.7247(2) 0.32196(17) 0.0391(6) Uani 1 1 d . . . . .
H41A H 0.1903 0.6545 0.3533 0.059 Uiso 1 1 calc R U . . .
H41B H 0.2628 0.7261 0.2856 0.059 Uiso 1 1 calc R U . . .
H41C H 0.1116 0.7456 0.2832 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3216(3) -0.0440(2) 0.19310(17) 0.0433(6) Uani 1 1 d . . . . .
H46A H 0.3139 -0.0760 0.2552 0.065 Uiso 1 1 calc R U . . .
H46B H 0.3982 -0.0164 0.1860 0.065 Uiso 1 1 calc R U . . .
H46C H 0.3272 -0.0960 0.1534 0.065 Uiso 1 1 calc R U . . .
N11 N 0.4748(4) 0.5678(3) 0.0565(2) 0.0761(9) Uani 0.5 1 d . . P A 1
C47A C 0.4964 0.5097 0.0080 0.0625(16) Uani 0.25 1 d . . P A 1
C48 C 0.4748(4) 0.5678(3) 0.0565(2) 0.0761(9) Uani 0.5 1 d . . P B 2
C47B C 0.5004 0.4903 -0.0080 0.0625(16) Uani 0.25 1 d . . P B 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
Cr1 N2 1.9121(15) . ?
Cr1 N8 1.9364(15) . ?
Cr1 N7 2.0387(15) . ?
Cr1 N9 2.0660(15) . ?
Cr1 N3 2.1248(16) . ?
Cr1 N1 2.1258(15) . ?
S1 O1 1.4401(15) . ?
S1 O3 1.4406(15) . ?
S1 O2 1.4459(14) . ?
S1 C40 1.830(2) . ?
F3 C40 1.325(2) . ?
F1 C40 1.329(2) . ?
F2 C40 1.327(2) . ?
O4 C45 1.418(2) . ?
O4 C44 1.419(3) . ?
N2 C6 1.360(2) . ?
N2 C7 1.362(2) . ?
N8 C30 1.380(2) . ?
N8 C34 1.381(2) . ?
N7 C25 1.358(2) . ?
N7 C29 1.373(2) . ?
N1 C1 1.344(2) . ?
N1 C5 1.374(2) . ?
N9 C39 1.352(2) . ?
N9 C35 1.369(2) . ?
N5 C19 1.361(2) . ?
N5 C18 1.363(2) . ?
N3 C12 1.340(2) . ?
N3 C8 1.372(2) . ?
N4 C13 1.325(3) . ?
N4 C17 1.355(2) . ?
N6 C24 1.333(3) . ?
N6 C20 1.352(3) . ?
C6 C18 1.393(2) . ?
C6 C5 1.415(2) . ?
C5 C4 1.402(2) . ?
C18 C17 1.461(2) . ?
C7 C19 1.393(3) . ?
C7 C8 1.412(3) . ?
C29 C28 1.401(3) . ?
C29 C30 1.444(3) . ?
C19 C20 1.466(2) . ?
C35 C36 1.395(3) . ?
C35 C34 1.455(3) . ?
C34 C33 1.380(3) . ?
C17 C16 1.425(2) . ?
C36 C37 1.379(3) . ?
C8 C9 1.405(3) . ?
C25 C26 1.372(3) . ?
C30 C31 1.391(3) . ?
C9 C10 1.403(3) . ?
C9 C21 1.461(3) . ?
C20 C21 1.425(3) . ?
C16 C15 1.406(3) . ?
C16 C4 1.464(2) . ?
C33 C32 1.398(3) . ?
C2 C3 1.387(3) . ?
C2 C1 1.393(3) . ?
C3 C4 1.399(2) . ?
C39 C38 1.383(3) . ?
C28 C27 1.377(3) . ?
C15 C14 1.375(3) . ?
C31 C32 1.387(3) . ?
N10 C42 1.137(3) . ?
C37 C38 1.388(3) . ?
C10 C11 1.376(3) . ?
C12 C11 1.401(3) . ?
C26 C27 1.400(3) . ?
C13 C14 1.396(3) . ?
C21 C22 1.408(3) . ?
C44 C43 1.504(3) . ?
C24 C23 1.390(3) . ?
C22 C23 1.373(3) . ?
C45 C46 1.497(3) . ?
C42 C41 1.454(3) . ?
N11 C47A 1.132(4) . ?
N11 C47A 1.508(4) 2_665 ?
C47A C47A 0.375891(15) 2_665 ?
C47A N11 1.507(4) 2_665 ?
C48 C47B 1.133(4) 2_665 ?
C48 C47B 1.507(4) . ?
C47B C47B 0.381191(15) 2_665 ?
C47B C48 1.133(4) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N8 179.67(6) . . ?
N2 Cr1 N7 101.89(6) . . ?
N8 Cr1 N7 77.90(6) . . ?
N2 Cr1 N9 101.95(6) . . ?
N8 Cr1 N9 78.26(6) . . ?
N7 Cr1 N9 156.17(6) . . ?
N2 Cr1 N3 76.93(6) . . ?
N8 Cr1 N3 102.82(6) . . ?
N7 Cr1 N3 92.48(6) . . ?
N9 Cr1 N3 92.95(6) . . ?
N2 Cr1 N1 76.87(6) . . ?
N8 Cr1 N1 103.37(6) . . ?
N7 Cr1 N1 90.12(6) . . ?
N9 Cr1 N1 95.18(6) . . ?
N3 Cr1 N1 153.65(6) . . ?
O1 S1 O3 114.95(9) . . ?
O1 S1 O2 114.94(9) . . ?
O3 S1 O2 114.48(9) . . ?
O1 S1 C40 103.78(9) . . ?
O3 S1 C40 103.83(9) . . ?
O2 S1 C40 102.61(9) . . ?
C45 O4 C44 112.91(16) . . ?
C6 N2 C7 115.46(15) . . ?
C6 N2 Cr1 122.27(12) . . ?
C7 N2 Cr1 122.15(12) . . ?
C30 N8 C34 118.77(15) . . ?
C30 N8 Cr1 120.76(12) . . ?
C34 N8 Cr1 120.47(12) . . ?
C25 N7 C29 118.44(16) . . ?
C25 N7 Cr1 125.39(13) . . ?
C29 N7 Cr1 116.17(12) . . ?
C1 N1 C5 116.35(15) . . ?
C1 N1 Cr1 130.20(13) . . ?
C5 N1 Cr1 113.37(11) . . ?
C39 N9 C35 118.34(16) . . ?
C39 N9 Cr1 126.40(13) . . ?
C35 N9 Cr1 115.24(12) . . ?
C19 N5 C18 115.09(15) . . ?
C12 N3 C8 116.89(16) . . ?
C12 N3 Cr1 129.86(14) . . ?
C8 N3 Cr1 113.25(12) . . ?
C13 N4 C17 117.58(17) . . ?
C24 N6 C20 117.68(19) . . ?
N2 C6 C18 122.22(16) . . ?
N2 C6 C5 113.15(15) . . ?
C18 C6 C5 124.58(16) . . ?
N1 C5 C4 124.98(16) . . ?
N1 C5 C6 114.34(15) . . ?
C4 C5 C6 120.68(16) . . ?
N5 C18 C6 122.47(16) . . ?
N5 C18 C17 121.54(15) . . ?
C6 C18 C17 115.98(15) . . ?
N2 C7 C19 122.14(16) . . ?
N2 C7 C8 113.01(16) . . ?
C19 C7 C8 124.83(16) . . ?
N7 C29 C28 121.02(17) . . ?
N7 C29 C30 113.61(16) . . ?
C28 C29 C30 125.36(17) . . ?
N5 C19 C7 122.55(16) . . ?
N5 C19 C20 121.45(16) . . ?
C7 C19 C20 115.98(16) . . ?
N9 C35 C36 121.83(17) . . ?
N9 C35 C34 113.97(15) . . ?
C36 C35 C34 124.19(17) . . ?
C33 C34 N8 121.48(17) . . ?
C33 C34 C35 126.54(17) . . ?
N8 C34 C35 111.97(15) . . ?
N4 C17 C16 122.76(16) . . ?
N4 C17 C18 116.75(16) . . ?
C16 C17 C18 120.49(16) . . ?
C37 C36 C35 119.05(18) . . ?
N3 C8 C9 124.83(17) . . ?
N3 C8 C7 114.66(16) . . ?
C9 C8 C7 120.51(17) . . ?
N7 C25 C26 122.80(19) . . ?
N8 C30 C31 121.12(17) . . ?
N8 C30 C29 111.52(16) . . ?
C31 C30 C29 127.36(17) . . ?
C10 C9 C8 116.11(19) . . ?
C10 C9 C21 126.72(18) . . ?
C8 C9 C21 117.18(17) . . ?
N6 C20 C21 122.84(17) . . ?
N6 C20 C19 117.13(17) . . ?
C21 C20 C19 120.03(17) . . ?
C15 C16 C17 117.16(16) . . ?
C15 C16 C4 121.81(16) . . ?
C17 C16 C4 121.03(16) . . ?
C34 C33 C32 119.34(18) . . ?
C3 C2 C1 120.37(17) . . ?
C2 C3 C4 119.26(17) . . ?
N9 C39 C38 121.87(18) . . ?
C3 C4 C5 116.50(16) . . ?
C3 C4 C16 126.27(16) . . ?
C5 C4 C16 117.21(15) . . ?
C27 C28 C29 119.24(19) . . ?
C14 C15 C16 119.63(18) . . ?
C32 C31 C30 119.47(18) . . ?
C36 C37 C38 119.10(18) . . ?
C11 C10 C9 119.78(19) . . ?
N1 C1 C2 122.51(17) . . ?
C31 C32 C33 119.80(18) . . ?
N3 C12 C11 122.07(19) . . ?
F3 C40 F2 107.84(18) . . ?
F3 C40 F1 107.47(17) . . ?
F2 C40 F1 107.55(17) . . ?
F3 C40 S1 111.87(13) . . ?
F2 C40 S1 110.83(14) . . ?
F1 C40 S1 111.08(14) . . ?
C39 C38 C37 119.81(18) . . ?
C25 C26 C27 118.74(19) . . ?
N4 C13 C14 124.15(18) . . ?
C22 C21 C20 116.75(19) . . ?
C22 C21 C9 121.80(19) . . ?
C20 C21 C9 121.45(17) . . ?
C15 C14 C13 118.69(18) . . ?
C28 C27 C26 119.74(18) . . ?
C10 C11 C12 120.32(19) . . ?
O4 C44 C43 107.59(17) . . ?
N6 C24 C23 124.0(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 118.62(19) . . ?
O4 C45 C46 108.25(18) . . ?
N10 C42 C41 179.3(3) . . ?
C47A N11 C47A 0.01(6) . 2_665 ?
C47A C47A N11 180.0(2) 2_665 . ?
C47A C47A N11 0.02(17) 2_665 2_665 ?
N11 C47A N11 180.0(3) . 2_665 ?
C47B C48 C47B 3.10(5) 2_665 . ?
C47B C47B C48 167.65(19) 2_665 2_665 ?
C47B C47B C48 9.25(14) 2_665 . ?
C48 C47B C48 176.90(5) 2_665 . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.054



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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1954800'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H23 Cr N9, 3(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C46 H33 Cr F9 N9 O10 S3'
_chemical_formula_weight         1190.99

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6856(11)
_cell_length_b                   13.1212(12)
_cell_length_c                   18.0622(18)
_cell_angle_alpha                72.344(4)
_cell_angle_beta                 83.075(4)
_cell_angle_gamma                86.981(4)
_cell_volume                     2395.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.00

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1210
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134816
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.190
_diffrn_reflns_theta_max         23.339
_diffrn_reflns_theta_full        23.339
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6907
_reflns_number_gt                5191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The data were cut at 0.90 angstrom as there is no diffraction above.
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
The crystal structure contains one diethylether solvent molecule
which was found to be highly disordered. This lattice solvent molecule was 
modelized using SADI, DFIX and SIMU constraints/restraints.
Two triflate anions were also found to be disordered and were refined using
the same restraints.
;
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5574
RESPONSE: The data were cut at 0.90 angstrom as there is no diffraction above.
;
_vrf_PLAT250_shelx               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note
RESPONSE: The crystal structure contains one diethylether solvent molecule
which was found to be highly disordered. This lattice solvent molecule was 
modelized using SADI, DFIX and SIMU constraints/restraints.
Two triflate anions were also found to be disordered and were refined using
the same restraints.
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01645 Ang.
RESPONSE: The data were cut at 0.90 angstrom as there is no diffraction above.
This results in a poor data over parameter ratio and a low bond precision.
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O10      0.487 Check
RESPONSE: The crystal structure contains one diethylether solvent molecule
which was found to be highly disordered. This lattice solvent molecule was 
modelized using SADI, DFIX and SIMU constraints/restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1815P)²+16.7381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     703
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1036
_refine_ls_wR_factor_ref         0.3183
_refine_ls_wR_factor_gt          0.2912
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.36376(11) 0.76939(9) 0.27651(7) 0.0261(4) Uani 1 1 d . . . . .
S3 S 0.1462(2) 0.81196(16) 0.56877(13) 0.0380(6) Uani 1 1 d . . . . .
S1 S 0.8937(2) 0.8667(2) 0.14264(14) 0.0611(8) Uani 1 1 d . . . . .
F9 F 0.2061(6) 0.8138(5) 0.7035(3) 0.0628(16) Uani 1 1 d . U . . .
N1 N 0.2235(5) 0.6490(5) 0.3021(3) 0.0276(14) Uani 1 1 d . . . . .
F1 F 0.9367(6) 0.6780(5) 0.1226(4) 0.083(2) Uani 1 1 d . . . . .
O8 O 0.1882(6) 0.7480(5) 0.5192(4) 0.0527(17) Uani 1 1 d . . . . .
N6 N 0.5830(6) 0.6380(5) 0.6163(4) 0.0315(15) Uani 1 1 d . . . . .
N2 N 0.3767(5) 0.6893(5) 0.3876(3) 0.0246(13) Uani 1 1 d . . . . .
N3 N 0.5063(6) 0.8515(5) 0.3066(4) 0.0322(15) Uani 1 1 d . . . . .
N7 N 0.4920(6) 0.6825(5) 0.2249(4) 0.0308(15) Uani 1 1 d . . . . .
N5 N 0.4058(5) 0.5695(5) 0.5407(3) 0.0257(14) Uani 1 1 d . . . . .
N9 N 0.2360(6) 0.8897(5) 0.2822(4) 0.0336(15) Uani 1 1 d . . . . .
N8 N 0.3521(6) 0.8442(5) 0.1649(4) 0.0351(16) Uani 1 1 d . . . . .
N4 N 0.2519(6) 0.3938(5) 0.6098(4) 0.0353(16) Uani 1 1 d . . . . .
O3 O 0.9177(8) 0.9741(7) 0.0914(4) 0.080(2) Uani 1 1 d . . . . .
O1 O 0.9735(6) 0.8331(6) 0.2046(4) 0.064(2) Uani 1 1 d . . . . .
O9 O 0.1578(9) 0.9237(6) 0.5405(4) 0.074(2) Uani 1 1 d . . . . .
F2 F 0.8808(7) 0.8005(6) 0.0222(4) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.7615(7) 0.8392(7) 0.1648(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.2189(6) 0.5806(6) 0.3769(4) 0.0259(16) Uani 1 1 d . . . . .
C18 C 0.3204(6) 0.5435(6) 0.5007(4) 0.0251(16) Uani 1 1 d . . . . .
C8 C 0.5306(7) 0.8096(6) 0.3832(4) 0.0286(17) Uani 1 1 d . . . . .
C4 C 0.1396(7) 0.4950(6) 0.4085(4) 0.0296(17) Uani 1 1 d . . . . .
C19 C 0.4747(6) 0.6580(6) 0.5042(4) 0.0262(16) Uani 1 1 d . . . . .
C6 C 0.3051(6) 0.6045(6) 0.4241(4) 0.0266(16) Uani 1 1 d . . . . .
F3 F 1.0701(7) 0.7955(7) 0.0562(4) 0.098(2) Uani 1 1 d . . . . .
C16 C 0.1484(7) 0.4299(6) 0.4902(4) 0.0327(18) Uani 1 1 d . . . . .
C20 C 0.5664(7) 0.6966(6) 0.5422(4) 0.0295(17) Uani 1 1 d . . . . .
C17 C 0.2370(7) 0.4523(6) 0.5352(4) 0.0292(17) Uani 1 1 d . . . . .
O7 O 0.0225(7) 0.7810(8) 0.6089(6) 0.097(3) Uani 1 1 d . . . . .
C1 C 0.1429(7) 0.6298(6) 0.2566(5) 0.0349(19) Uani 1 1 d . . . . .
H1 H 0.1417 0.6754 0.2045 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4602(7) 0.7179(6) 0.4264(4) 0.0255(16) Uani 1 1 d . . . . .
C21 C 0.6314(7) 0.7919(6) 0.5017(5) 0.0335(18) Uani 1 1 d . . . . .
C9 C 0.6166(8) 0.8494(7) 0.4181(5) 0.0383(19) Uani 1 1 d . . . . .
C15 C 0.0708(7) 0.3402(7) 0.5280(5) 0.0365(19) Uani 1 1 d . . . . .
H15 H 0.0098 0.3203 0.5010 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7265(8) 0.7714(7) 0.6188(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.7802 0.7956 0.6480 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2048(8) 0.9547(7) 0.2121(5) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.0845(8) 0.2830(7) 0.6030(5) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.0317 0.2238 0.6290 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6614(8) 0.6771(7) 0.6526(5) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.6733 0.6377 0.7049 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5075(8) 0.7179(7) 0.1452(5) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.4256(8) 0.8102(7) 0.1109(5) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.2682(9) 0.9263(7) 0.1447(5) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.5600(8) 0.5996(7) 0.2618(5) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.5492 0.5749 0.3173 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7130(8) 0.8299(7) 0.5423(5) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.7578 0.8943 0.5179 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0606(8) 0.5436(7) 0.2847(5) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.0050 0.5319 0.2509 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1755(8) 0.3108(7) 0.6420(5) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.1838 0.2687 0.6943 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0575(7) 0.4762(6) 0.3584(5) 0.0361(19) Uani 1 1 d . . . . .
H3 H 0.0015 0.4178 0.3761 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5750(8) 0.9344(7) 0.2625(5) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.5625 0.9644 0.2090 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1851(8) 0.9115(7) 0.3478(5) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.2057 0.8661 0.3969 0.050 Uiso 1 1 calc R U . . .
F8 F 0.3593(10) 0.8023(14) 0.6197(7) 0.202(8) Uani 1 1 d . U . . .
C10 C 0.6862(9) 0.9380(7) 0.3698(5) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.7468 0.9691 0.3904 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1208(10) 1.0390(8) 0.2089(6) 0.061(3) Uani 1 1 d . . . . .
H36 H 0.0964 1.0813 0.1599 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4152(10) 0.8577(10) 0.0324(6) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.4667 0.8352 -0.0066 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5920(10) 0.6692(9) 0.1026(6) 0.062(3) Uani 1 1 d . . . . .
H28 H 0.6009 0.6945 0.0471 0.075 Uiso 1 1 calc R U . . .
C38 C 0.1041(9) 0.9975(8) 0.3461(6) 0.054(3) Uani 1 1 d . . . . .
H38 H 0.0706 1.0120 0.3931 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6656(10) 0.9783(8) 0.2937(6) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.7133 1.0374 0.2608 0.065 Uiso 1 1 calc R U . . .
C40 C 0.9475(10) 0.7827(10) 0.0829(6) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.6636(10) 0.5834(10) 0.1409(7) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.7235 0.5496 0.1123 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6469(10) 0.5474(9) 0.2213(7) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.6943 0.4876 0.2489 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2517(11) 0.9750(9) 0.0677(6) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.1909 1.0309 0.0533 0.084 Uiso 1 1 calc R U . . .
C37 C 0.0730(10) 1.0619(8) 0.2750(7) 0.062(3) Uani 1 1 d . . . . .
H37 H 0.0183 1.1220 0.2722 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2352(17) 0.7694(12) 0.6479(8) 0.107(6) Uani 1 1 d . U . . .
C32 C 0.3252(12) 0.9408(11) 0.0125(6) 0.080(4) Uani 1 1 d . . . . .
H32 H 0.3153 0.9742 -0.0411 0.096 Uiso 1 1 calc R U . . .
F7 F 0.2565(18) 0.6718(7) 0.6728(6) 0.220(8) Uani 1 1 d . U . . .
S2 S 0.3902(4) 0.2083(4) 0.1588(3) 0.1033(13) Uani 1 1 d D . . . .
F4 F 0.5498(12) 0.3183(14) 0.1985(8) 0.192(6) Uani 1 1 d D U . . .
F5 F 0.6312(12) 0.2101(13) 0.1417(9) 0.190(5) Uani 1 1 d D U . . .
O5 O 0.2884(12) 0.2687(17) 0.1872(10) 0.196(8) Uani 1 1 d . . . . .
F6 F 0.5401(17) 0.3541(15) 0.0795(11) 0.234(7) Uani 1 1 d D U . . .
O6 O 0.378(2) 0.170(3) 0.1021(13) 0.37(2) Uani 1 1 d D . . . .
O4 O 0.3928(18) 0.1238(16) 0.2370(11) 0.203(8) Uani 1 1 d . . . . .
C41 C 0.525(2) 0.2692(18) 0.1478(11) 0.194(8) Uani 1 1 d D U . . .
C44 C 0.296(5) 0.551(6) 0.034(4) 0.50(2) Uani 1 1 d D U . . .
H44A H 0.3102 0.6283 0.0075 0.597 Uiso 1 1 calc R U . . .
H44B H 0.3644 0.5103 0.0132 0.597 Uiso 1 1 calc R U . . .
C46 C -0.042(5) 0.381(5) 0.122(4) 0.46(3) Uani 1 1 d D U . . .
H46A H -0.0285 0.3048 0.1476 0.697 Uiso 1 1 calc R U . . .
H46B H -0.0665 0.4171 0.1626 0.697 Uiso 1 1 calc R U . . .
H46C H -0.1088 0.3915 0.0881 0.697 Uiso 1 1 calc R U . . .
C43 C 0.301(3) 0.528(5) 0.123(3) 0.44(3) Uani 1 1 d D U . . .
H43A H 0.3828 0.5484 0.1321 0.653 Uiso 1 1 calc R U . . .
H43B H 0.2338 0.5694 0.1432 0.653 Uiso 1 1 calc R U . . .
H43C H 0.2880 0.4516 0.1488 0.653 Uiso 1 1 calc R U . . .
O10 O 0.170(4) 0.520(4) 0.018(3) 0.52(2) Uani 1 1 d D U . . .
C45 C 0.082(5) 0.430(5) 0.073(4) 0.52(2) Uani 1 1 d D U . . .
H45A H 0.0968 0.3787 0.0430 0.622 Uiso 1 1 calc R U . . .
H45B H 0.1380 0.4035 0.1153 0.622 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N8 1.973(6) . ?
Cr1 N2 1.980(6) . ?
Cr1 N9 2.050(6) . ?
Cr1 N7 2.054(6) . ?
Cr1 N3 2.122(6) . ?
Cr1 N1 2.143(6) . ?
S3 O9 1.406(7) . ?
S3 O8 1.424(6) . ?
S3 O7 1.444(7) . ?
S3 C42 1.745(12) . ?
S1 O1 1.437(7) . ?
S1 O3 1.448(8) . ?
S1 O2 1.456(8) . ?
S1 C40 1.793(12) . ?
F9 C42 1.305(12) . ?
N1 C1 1.342(10) . ?
N1 C5 1.373(9) . ?
F1 C40 1.347(13) . ?
N6 C24 1.332(10) . ?
N6 C20 1.354(10) . ?
N2 C7 1.332(9) . ?
N2 C6 1.334(9) . ?
N3 C12 1.332(11) . ?
N3 C8 1.376(10) . ?
N7 C25 1.323(11) . ?
N7 C29 1.365(10) . ?
N5 C18 1.347(9) . ?
N5 C19 1.355(10) . ?
N9 C39 1.347(11) . ?
N9 C35 1.363(11) . ?
N8 C30 1.345(11) . ?
N8 C34 1.355(11) . ?
N4 C13 1.336(10) . ?
N4 C17 1.358(10) . ?
F2 C40 1.334(12) . ?
C5 C4 1.378(10) . ?
C5 C6 1.434(10) . ?
C18 C6 1.397(10) . ?
C18 C17 1.462(10) . ?
C8 C9 1.379(11) . ?
C8 C7 1.417(10) . ?
C4 C3 1.413(11) . ?
C4 C16 1.475(11) . ?
C19 C7 1.409(10) . ?
C19 C20 1.454(10) . ?
F3 C40 1.341(13) . ?
C16 C17 1.415(11) . ?
C16 C15 1.421(11) . ?
C20 C21 1.413(11) . ?
C1 C2 1.400(12) . ?
C1 H1 0.9500 . ?
C21 C22 1.403(11) . ?
C21 C9 1.494(11) . ?
C9 C10 1.409(12) . ?
C15 C14 1.356(12) . ?
C15 H15 0.9500 . ?
C23 C22 1.384(12) . ?
C23 C24 1.385(12) . ?
C23 H23 0.9500 . ?
C35 C36 1.378(13) . ?
C35 C34 1.460(13) . ?
C14 C13 1.391(12) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C29 C28 1.373(13) . ?
C29 C30 1.476(12) . ?
C30 C31 1.381(13) . ?
C34 C33 1.372(13) . ?
C25 C26 1.393(14) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C2 C3 1.355(12) . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C12 C11 1.404(12) . ?
C12 H12 0.9500 . ?
C39 C38 1.381(12) . ?
C39 H39 0.9500 . ?
F8 C42 1.40(2) . ?
C10 C11 1.356(13) . ?
C10 H10 0.9500 . ?
C36 C37 1.352(15) . ?
C36 H36 0.9500 . ?
C31 C32 1.406(15) . ?
C31 H31 0.9500 . ?
C28 C27 1.377(15) . ?
C28 H28 0.9500 . ?
C38 C37 1.374(15) . ?
C38 H38 0.9500 . ?
C11 H11 0.9500 . ?
C27 C26 1.376(16) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C33 C32 1.363(15) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C42 F7 1.241(15) . ?
C32 H32 0.9500 . ?
S2 O6 1.291(12) . ?
S2 O5 1.447(13) . ?
S2 O4 1.509(19) . ?
S2 C41 1.64(3) . ?
F4 C41 1.328(18) . ?
F5 C41 1.356(16) . ?
F6 C41 1.388(18) . ?
C44 O10 1.518(17) . ?
C44 C43 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 C45 1.55(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O10 C45 1.57(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 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
N8 Cr1 N2 177.9(3) . . ?
N8 Cr1 N9 78.2(3) . . ?
N2 Cr1 N9 103.6(2) . . ?
N8 Cr1 N7 79.1(3) . . ?
N2 Cr1 N7 99.2(2) . . ?
N9 Cr1 N7 157.2(3) . . ?
N8 Cr1 N3 104.3(3) . . ?
N2 Cr1 N3 76.9(2) . . ?
N9 Cr1 N3 90.7(2) . . ?
N7 Cr1 N3 93.1(2) . . ?
N8 Cr1 N1 102.3(3) . . ?
N2 Cr1 N1 76.5(2) . . ?
N9 Cr1 N1 94.4(2) . . ?
N7 Cr1 N1 92.3(2) . . ?
N3 Cr1 N1 153.4(2) . . ?
O9 S3 O8 119.9(5) . . ?
O9 S3 O7 111.9(6) . . ?
O8 S3 O7 111.2(4) . . ?
O9 S3 C42 106.0(6) . . ?
O8 S3 C42 105.8(4) . . ?
O7 S3 C42 99.6(8) . . ?
O1 S1 O3 113.8(5) . . ?
O1 S1 O2 115.7(4) . . ?
O3 S1 O2 115.6(5) . . ?
O1 S1 C40 102.5(5) . . ?
O3 S1 C40 104.0(5) . . ?
O2 S1 C40 102.8(5) . . ?
C1 N1 C5 116.2(6) . . ?
C1 N1 Cr1 130.3(5) . . ?
C5 N1 Cr1 113.5(4) . . ?
C24 N6 C20 116.6(7) . . ?
C7 N2 C6 119.0(6) . . ?
C7 N2 Cr1 120.1(5) . . ?
C6 N2 Cr1 120.9(5) . . ?
C12 N3 C8 116.9(7) . . ?
C12 N3 Cr1 129.7(5) . . ?
C8 N3 Cr1 113.4(5) . . ?
C25 N7 C29 119.2(7) . . ?
C25 N7 Cr1 126.1(6) . . ?
C29 N7 Cr1 114.7(5) . . ?
C18 N5 C19 117.3(6) . . ?
C39 N9 C35 118.4(7) . . ?
C39 N9 Cr1 126.0(6) . . ?
C35 N9 Cr1 115.6(5) . . ?
C30 N8 C34 121.9(7) . . ?
C30 N8 Cr1 118.8(5) . . ?
C34 N8 Cr1 119.3(6) . . ?
C13 N4 C17 116.7(7) . . ?
N1 C5 C4 125.8(6) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 119.5(7) . . ?
N5 C18 C6 121.2(6) . . ?
N5 C18 C17 122.2(6) . . ?
C6 C18 C17 116.5(6) . . ?
N3 C8 C9 125.1(7) . . ?
N3 C8 C7 114.7(6) . . ?
C9 C8 C7 120.2(7) . . ?
C5 C4 C3 116.3(7) . . ?
C5 C4 C16 118.2(7) . . ?
C3 C4 C16 125.5(7) . . ?
N5 C19 C7 120.9(6) . . ?
N5 C19 C20 122.6(6) . . ?
C7 C19 C20 116.5(6) . . ?
N2 C6 C18 120.9(6) . . ?
N2 C6 C5 114.4(6) . . ?
C18 C6 C5 124.6(7) . . ?
C17 C16 C15 116.0(7) . . ?
C17 C16 C4 121.6(7) . . ?
C15 C16 C4 122.4(7) . . ?
N6 C20 C21 123.6(7) . . ?
N6 C20 C19 116.8(7) . . ?
C21 C20 C19 119.6(6) . . ?
N4 C17 C16 124.3(7) . . ?
N4 C17 C18 116.2(7) . . ?
C16 C17 C18 119.5(7) . . ?
N1 C1 C2 121.0(7) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N2 C7 C19 120.5(6) . . ?
N2 C7 C8 114.9(6) . . ?
C19 C7 C8 124.7(6) . . ?
C22 C21 C20 117.7(7) . . ?
C22 C21 C9 120.8(8) . . ?
C20 C21 C9 121.5(7) . . ?
C8 C9 C10 116.3(7) . . ?
C8 C9 C21 117.4(7) . . ?
C10 C9 C21 126.2(7) . . ?
C14 C15 C16 119.5(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C22 C23 C24 119.6(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N9 C35 C36 120.6(8) . . ?
N9 C35 C34 114.0(7) . . ?
C36 C35 C34 125.5(8) . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N6 C24 C23 124.2(7) . . ?
N6 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N7 C29 C28 121.4(8) . . ?
N7 C29 C30 114.1(7) . . ?
C28 C29 C30 124.5(8) . . ?
N8 C30 C31 120.1(8) . . ?
N8 C30 C29 113.3(7) . . ?
C31 C30 C29 126.6(9) . . ?
N8 C34 C33 120.6(9) . . ?
N8 C34 C35 112.7(7) . . ?
C33 C34 C35 126.7(9) . . ?
N7 C25 C26 121.6(9) . . ?
N7 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C23 C22 C21 118.3(8) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N4 C13 C14 123.3(8) . . ?
N4 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C2 C3 C4 118.4(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N3 C12 C11 121.3(8) . . ?
N3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N9 C39 C38 122.2(8) . . ?
N9 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C11 C10 C9 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C37 C36 C35 120.5(9) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C30 C31 C32 117.3(9) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C37 C38 C39 118.7(9) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C10 C11 C12 121.2(8) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
F2 C40 F3 108.8(8) . . ?
F2 C40 F1 106.6(10) . . ?
F3 C40 F1 104.9(9) . . ?
F2 C40 S1 111.4(8) . . ?
F3 C40 S1 112.5(9) . . ?
F1 C40 S1 112.2(7) . . ?
C26 C27 C28 118.9(9) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C26 C25 119.4(10) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C33 C34 118.0(10) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C36 C37 C38 119.6(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
F7 C42 F9 113.2(13) . . ?
F7 C42 F8 98.2(14) . . ?
F9 C42 F8 103.2(12) . . ?
F7 C42 S3 116.4(11) . . ?
F9 C42 S3 115.9(8) . . ?
F8 C42 S3 107.1(11) . . ?
C33 C32 C31 122.1(9) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O6 S2 O5 120.6(16) . . ?
O6 S2 O4 113.8(18) . . ?
O5 S2 O4 93.6(11) . . ?
O6 S2 C41 112.8(10) . . ?
O5 S2 C41 110.3(9) . . ?
O4 S2 C41 103.0(10) . . ?
F4 C41 F5 102.2(19) . . ?
F4 C41 F6 99(2) . . ?
F5 C41 F6 102.2(19) . . ?
F4 C41 S2 120.7(16) . . ?
F5 C41 S2 116.7(17) . . ?
F6 C41 S2 112.7(16) . . ?
O10 C44 C43 110(5) . . ?
O10 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
O10 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O10 C45 127(6) . . ?
C46 C45 O10 156(6) . . ?
C46 C45 H45A 97.3 . . ?
O10 C45 H45A 97.3 . . ?
C46 C45 H45B 97.3 . . ?
O10 C45 H45B 97.3 . . ?
H45A C45 H45B 103.6 . . ?

_refine_diff_density_max         1.626
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.142



