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

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

data_SFTCR6
_database_code_depnum_ccdc_archive 'CCDC 2067384'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H41 Cl Cr N4, C H4 O, Cl'
_chemical_formula_sum            'C25 H45 Cl2 Cr N4 O'
_chemical_formula_weight         540.55

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   29.5012(5)
_cell_length_b                   11.5356(2)
_cell_length_c                   16.5203(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1200(10)
_cell_angle_gamma                90
_cell_volume                     5621.02(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    18463
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      25.020

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5219
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         28.053
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             5219
_reflns_number_gt                2834
_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       'Nonius Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'
_refine_special_details          
;
An OMIT command was used to remove reflections with high error.

The methanol solvate molecule is disordered and refined to occupy two
positions. Uij components of their ADPs were restrained to be similar 
(SIMU command). The C-O bond distances were restrained to a target 
value of 1.43 angstroms (DFIX). The positions of the H1A and H1B atoms of 
the O-H group were restrained to a target value of 2.1 and 2.5 angstroms 
from the Cl2 counteranion, respectively. Subject to these conditions the 
occupancy rates refined to be 0.49(1) and 0.51(1).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1577P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5219
_refine_ls_number_parameters     327
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_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 0.38722(3) 0.53694(7) 0.53647(4) 0.0362(3) Uani 1 1 d . . . . .
Cl1 Cl 0.44109(4) 0.55453(12) 0.43280(7) 0.0477(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38511(6) 0.70134(14) 0.79275(8) 0.0720(6) Uani 1 1 d D . . . .
O1A O 0.4585(4) 0.8360(11) 0.8623(8) 0.111(4) Uani 0.490(12) 1 d D U P A 1
H1A H 0.442687 0.797661 0.829081 0.166 Uiso 0.490(12) 1 calc DR U P A 1
C25A C 0.4445(11) 0.9547(18) 0.861(2) 0.113(6) Uani 0.490(12) 1 d D U P A 1
H25A H 0.451460 0.990827 0.913076 0.135 Uiso 0.490(12) 1 calc R U P A 1
H25B H 0.411720 0.958705 0.849667 0.135 Uiso 0.490(12) 1 calc R U P A 1
H25C H 0.460522 0.995913 0.817948 0.135 Uiso 0.490(12) 1 calc R U P A 1
O1B O 0.4291(6) 0.9278(13) 0.8811(10) 0.109(4) Uani 0.510(12) 1 d D U P A 2
H1B H 0.407916 0.885592 0.863553 0.163 Uiso 0.510(12) 1 calc DR U P A 2
C25B C 0.4462(8) 0.9927(18) 0.8181(12) 0.107(5) Uani 0.510(12) 1 d D U P A 2
H25D H 0.459711 1.064175 0.839693 0.128 Uiso 0.510(12) 1 calc R U P A 2
H25E H 0.421564 1.012150 0.779832 0.128 Uiso 0.510(12) 1 calc R U P A 2
H25F H 0.469359 0.947709 0.790294 0.128 Uiso 0.510(12) 1 calc R U P A 2
N1 N 0.41566(14) 0.6720(4) 0.6029(2) 0.0417(11) Uani 1 1 d . . . . .
H1N H 0.396496 0.682536 0.651630 0.050 Uiso 1 1 calc R U . . .
N2 N 0.43550(14) 0.4331(4) 0.5958(2) 0.0401(10) Uani 1 1 d . . . . .
H2N H 0.460790 0.429020 0.556423 0.048 Uiso 1 1 calc R U . . .
N3 N 0.35753(14) 0.4012(4) 0.4717(2) 0.0431(11) Uani 1 1 d . . . . .
H3N H 0.377519 0.384307 0.424972 0.052 Uiso 1 1 calc R U . . .
N4 N 0.33801(15) 0.6413(4) 0.4771(2) 0.0442(11) Uani 1 1 d . . . . .
H4N H 0.312109 0.639051 0.515237 0.053 Uiso 1 1 calc R U . . .
C1 C 0.33792(17) 0.5215(5) 0.6215(3) 0.0394(12) Uani 1 1 d . . . . .
C2 C 0.30429(18) 0.5241(5) 0.6616(3) 0.0408(13) Uani 1 1 d . . . . .
C3 C 0.26380(17) 0.5296(4) 0.7090(3) 0.0381(12) Uani 1 1 d . . . . .
C4 C 0.23283(19) 0.4413(5) 0.7095(3) 0.0483(14) Uani 1 1 d . . . . .
H4 H 0.238399 0.374258 0.677729 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1937(2) 0.4456(5) 0.7543(4) 0.0569(16) Uani 1 1 d . . . . .
H5 H 0.172624 0.383430 0.752810 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1862(2) 0.5413(5) 0.8007(3) 0.0533(15) Uani 1 1 d . . . . .
H6 H 0.159699 0.545840 0.832198 0.064 Uiso 1 1 calc R U . . .
C7 C 0.21668(19) 0.6309(6) 0.8021(3) 0.0547(16) Uani 1 1 d . . . . .
H7 H 0.211184 0.696558 0.835171 0.066 Uiso 1 1 calc R U . . .
C8 C 0.25523(18) 0.6273(5) 0.7562(3) 0.0474(14) Uani 1 1 d . . . . .
H8 H 0.275761 0.690760 0.756684 0.057 Uiso 1 1 calc R U . . .
C9 C 0.41642(19) 0.7866(5) 0.5599(3) 0.0507(14) Uani 1 1 d . . . . .
H9 H 0.434117 0.778045 0.509250 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3676(2) 0.8216(5) 0.5371(3) 0.0567(16) Uani 1 1 d . . . . .
H10A H 0.348625 0.804409 0.584314 0.068 Uiso 1 1 calc R U . . .
H10B H 0.367368 0.906850 0.529932 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3438(2) 0.7687(5) 0.4624(3) 0.0523(15) Uani 1 1 d . . . . .
C12 C 0.3212(2) 0.5682(6) 0.4081(3) 0.0568(16) Uani 1 1 d . . . . .
H12A H 0.292237 0.599760 0.386247 0.068 Uiso 1 1 calc R U . . .
H12B H 0.343556 0.568500 0.364144 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3143(2) 0.4472(5) 0.4379(3) 0.0556(16) Uani 1 1 d . . . . .
H13A H 0.290998 0.446880 0.480185 0.067 Uiso 1 1 calc R U . . .
H13B H 0.303547 0.397375 0.392712 0.067 Uiso 1 1 calc R U . . .
C14 C 0.35398(19) 0.2916(5) 0.5199(3) 0.0469(14) Uani 1 1 d . . . . .
H14 H 0.337244 0.309503 0.570490 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4012(2) 0.2510(5) 0.5440(3) 0.0552(15) Uani 1 1 d . . . . .
H15A H 0.420469 0.259473 0.495954 0.066 Uiso 1 1 calc R U . . .
H15B H 0.399280 0.166989 0.555766 0.066 Uiso 1 1 calc R U . . .
C16 C 0.42679(18) 0.3082(5) 0.6161(3) 0.0427(13) Uani 1 1 d . . . . .
C17 C 0.45453(19) 0.5074(5) 0.6626(3) 0.0468(14) Uani 1 1 d . . . . .
H17A H 0.433742 0.507055 0.708960 0.056 Uiso 1 1 calc R U . . .
H17B H 0.484174 0.476216 0.681401 0.056 Uiso 1 1 calc R U . . .
C18 C 0.46029(18) 0.6282(5) 0.6325(3) 0.0472(14) Uani 1 1 d . . . . .
H18A H 0.472090 0.678317 0.676762 0.057 Uiso 1 1 calc R U . . .
H18B H 0.482286 0.629266 0.588035 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4383(3) 0.8797(6) 0.6120(4) 0.092(2) Uani 1 1 d . . . . .
H19A H 0.420997 0.889303 0.661609 0.137 Uiso 1 1 calc R U . . .
H19B H 0.438497 0.953036 0.582050 0.137 Uiso 1 1 calc R U . . .
H19C H 0.469464 0.857095 0.626016 0.137 Uiso 1 1 calc R U . . .
C20 C 0.3703(2) 0.7906(6) 0.3855(3) 0.0683(19) Uani 1 1 d . . . . .
H20A H 0.399090 0.748371 0.388537 0.102 Uiso 1 1 calc R U . . .
H20B H 0.376291 0.873797 0.380217 0.102 Uiso 1 1 calc R U . . .
H20C H 0.352488 0.763753 0.338477 0.102 Uiso 1 1 calc R U . . .
C21 C 0.2972(2) 0.8279(6) 0.4548(4) 0.0701(19) Uani 1 1 d . . . . .
H21A H 0.279315 0.790705 0.411450 0.105 Uiso 1 1 calc R U . . .
H21B H 0.301307 0.910157 0.441968 0.105 Uiso 1 1 calc R U . . .
H21C H 0.281305 0.820583 0.506050 0.105 Uiso 1 1 calc R U . . .
C22 C 0.3278(2) 0.1972(5) 0.4737(3) 0.0656(18) Uani 1 1 d . . . . .
H22A H 0.297829 0.226771 0.457368 0.098 Uiso 1 1 calc R U . . .
H22B H 0.324179 0.129350 0.508717 0.098 Uiso 1 1 calc R U . . .
H22C H 0.344537 0.175007 0.425485 0.098 Uiso 1 1 calc R U . . .
C23 C 0.39979(19) 0.2977(5) 0.6944(3) 0.0526(15) Uani 1 1 d . . . . .
H23A H 0.419170 0.319506 0.740743 0.079 Uiso 1 1 calc R U . . .
H23B H 0.389554 0.217431 0.700881 0.079 Uiso 1 1 calc R U . . .
H23C H 0.373424 0.349269 0.691385 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4718(2) 0.2452(6) 0.6273(4) 0.0642(17) Uani 1 1 d . . . . .
H24A H 0.489514 0.252746 0.577968 0.096 Uiso 1 1 calc R U . . .
H24B H 0.466206 0.163015 0.638200 0.096 Uiso 1 1 calc R U . . .
H24C H 0.488807 0.279347 0.673009 0.096 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 C1 2.049(5) . ?
Cr1 N1 2.074(4) . ?
Cr1 N3 2.080(4) . ?
Cr1 N2 2.090(4) . ?
Cr1 N4 2.113(4) . ?
Cr1 Cl1 2.3678(13) . ?
O1A C25A 1.431(18) . ?
O1A H1A 0.8400 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O1B C25B 1.384(15) . ?
O1B H1B 0.8400 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
N1 C18 1.484(7) . ?
N1 C9 1.501(7) . ?
N1 H1N 1.0000 . ?
N2 C17 1.499(7) . ?
N2 C16 1.502(6) . ?
N2 H2N 1.0000 . ?
N3 C13 1.480(7) . ?
N3 C14 1.499(7) . ?
N3 H3N 1.0000 . ?
N4 C12 1.496(7) . ?
N4 C11 1.500(7) . ?
N4 H4N 1.0000 . ?
C1 C2 1.205(7) . ?
C2 C3 1.442(7) . ?
C3 C4 1.369(7) . ?
C3 C8 1.397(7) . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C19 1.512(9) . ?
C9 C10 1.535(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.534(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C20 1.524(7) . ?
C11 C21 1.538(8) . ?
C12 C13 1.495(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(8) . ?
C14 C22 1.531(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.545(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C24 1.523(8) . ?
C16 C23 1.537(7) . ?
C17 C18 1.490(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 . ?

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
C1 Cr1 N1 89.30(18) . . ?
C1 Cr1 N3 89.40(18) . . ?
N1 Cr1 N3 178.70(15) . . ?
C1 Cr1 N2 96.62(18) . . ?
N1 Cr1 N2 85.27(17) . . ?
N3 Cr1 N2 94.92(17) . . ?
C1 Cr1 N4 82.94(18) . . ?
N1 Cr1 N4 94.85(18) . . ?
N3 Cr1 N4 84.95(18) . . ?
N2 Cr1 N4 179.55(16) . . ?
C1 Cr1 Cl1 176.93(14) . . ?
N1 Cr1 Cl1 92.76(11) . . ?
N3 Cr1 Cl1 88.54(11) . . ?
N2 Cr1 Cl1 85.83(11) . . ?
N4 Cr1 Cl1 94.61(11) . . ?
C25A O1A H1A 109.5 . . ?
O1A C25A H25A 109.5 . . ?
O1A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O1A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C25B O1B H1B 109.5 . . ?
O1B C25B H25D 109.5 . . ?
O1B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
O1B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C18 N1 C9 115.8(4) . . ?
C18 N1 Cr1 105.4(3) . . ?
C9 N1 Cr1 114.9(3) . . ?
C18 N1 H1N 106.7 . . ?
C9 N1 H1N 106.7 . . ?
Cr1 N1 H1N 106.7 . . ?
C17 N2 C16 116.5(4) . . ?
C17 N2 Cr1 105.1(3) . . ?
C16 N2 Cr1 122.4(3) . . ?
C17 N2 H2N 103.5 . . ?
C16 N2 H2N 103.5 . . ?
Cr1 N2 H2N 103.5 . . ?
C13 N3 C14 115.8(4) . . ?
C13 N3 Cr1 105.9(3) . . ?
C14 N3 Cr1 113.3(3) . . ?
C13 N3 H3N 107.1 . . ?
C14 N3 H3N 107.1 . . ?
Cr1 N3 H3N 107.1 . . ?
C12 N4 C11 117.8(4) . . ?
C12 N4 Cr1 104.3(3) . . ?
C11 N4 Cr1 123.6(4) . . ?
C12 N4 H4N 102.7 . . ?
C11 N4 H4N 102.7 . . ?
Cr1 N4 H4N 102.7 . . ?
C2 C1 Cr1 168.1(5) . . ?
C1 C2 C3 178.8(6) . . ?
C4 C3 C8 118.0(5) . . ?
C4 C3 C2 122.1(5) . . ?
C8 C3 C2 119.9(5) . . ?
C3 C4 C5 122.7(5) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
N1 C9 C19 111.5(5) . . ?
N1 C9 C10 109.0(4) . . ?
C19 C9 C10 109.9(5) . . ?
N1 C9 H9 108.8 . . ?
C19 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10A 107.2 . . ?
C9 C10 H10A 107.2 . . ?
C11 C10 H10B 107.2 . . ?
C9 C10 H10B 107.2 . . ?
H10A C10 H10B 106.9 . . ?
N4 C11 C20 111.1(5) . . ?
N4 C11 C10 108.1(4) . . ?
C20 C11 C10 111.7(5) . . ?
N4 C11 C21 110.1(5) . . ?
C20 C11 C21 109.3(5) . . ?
C10 C11 C21 106.5(5) . . ?
C13 C12 N4 108.7(4) . . ?
C13 C12 H12A 110.0 . . ?
N4 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N4 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 109.8(5) . . ?
N3 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C15 109.1(4) . . ?
N3 C14 C22 112.0(4) . . ?
C15 C14 C22 111.3(5) . . ?
N3 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C22 C14 H14 108.1 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15A 107.3 . . ?
C16 C15 H15A 107.3 . . ?
C14 C15 H15B 107.3 . . ?
C16 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
N2 C16 C24 109.4(4) . . ?
N2 C16 C23 111.0(4) . . ?
C24 C16 C23 109.0(4) . . ?
N2 C16 C15 108.7(4) . . ?
C24 C16 C15 107.5(5) . . ?
C23 C16 C15 111.2(4) . . ?
C18 C17 N2 109.4(4) . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N2 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N1 C18 C17 108.8(4) . . ?
N1 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N1 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
C8 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C8 0.8(9) . . . . ?
C6 C7 C8 C3 -1.5(9) . . . . ?
C4 C3 C8 C7 0.9(8) . . . . ?
C2 C3 C8 C7 -179.1(5) . . . . ?
C18 N1 C9 C19 -55.9(6) . . . . ?
Cr1 N1 C9 C19 -179.2(4) . . . . ?
C18 N1 C9 C10 -177.3(4) . . . . ?
Cr1 N1 C9 C10 59.4(5) . . . . ?
N1 C9 C10 C11 -79.8(6) . . . . ?
C19 C9 C10 C11 157.8(5) . . . . ?
C12 N4 C11 C20 -49.0(7) . . . . ?
Cr1 N4 C11 C20 84.3(5) . . . . ?
C12 N4 C11 C10 -171.9(4) . . . . ?
Cr1 N4 C11 C10 -38.6(5) . . . . ?
C12 N4 C11 C21 72.2(6) . . . . ?
Cr1 N4 C11 C21 -154.5(4) . . . . ?
C9 C10 C11 N4 65.1(6) . . . . ?
C9 C10 C11 C20 -57.4(7) . . . . ?
C9 C10 C11 C21 -176.7(5) . . . . ?
C11 N4 C12 C13 -175.3(5) . . . . ?
Cr1 N4 C12 C13 43.3(5) . . . . ?
C14 N3 C13 C12 167.3(4) . . . . ?
Cr1 N3 C13 C12 40.9(5) . . . . ?
N4 C12 C13 N3 -58.7(6) . . . . ?
C13 N3 C14 C15 175.3(4) . . . . ?
Cr1 N3 C14 C15 -62.1(5) . . . . ?
C13 N3 C14 C22 51.6(6) . . . . ?
Cr1 N3 C14 C22 174.3(4) . . . . ?
N3 C14 C15 C16 79.2(6) . . . . ?
C22 C14 C15 C16 -156.7(5) . . . . ?
C17 N2 C16 C24 -70.7(5) . . . . ?
Cr1 N2 C16 C24 157.9(4) . . . . ?
C17 N2 C16 C23 49.5(6) . . . . ?
Cr1 N2 C16 C23 -81.9(5) . . . . ?
C17 N2 C16 C15 172.1(4) . . . . ?
Cr1 N2 C16 C15 40.7(5) . . . . ?
C14 C15 C16 N2 -64.2(6) . . . . ?
C14 C15 C16 C24 177.4(5) . . . . ?
C14 C15 C16 C23 58.2(6) . . . . ?
C16 N2 C17 C18 -179.1(4) . . . . ?
Cr1 N2 C17 C18 -40.0(5) . . . . ?
C9 N1 C18 C17 -171.9(4) . . . . ?
Cr1 N1 C18 C17 -43.8(4) . . . . ?
N2 C17 C18 N1 58.1(5) . . . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_AS024_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2067386'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H49 Cl Cr N4, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C30 H53 Cl Cr F3 N4 O4 S'
_chemical_formula_weight         710.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   11.3221(5)
_cell_length_b                   13.1665(6)
_cell_length_c                   14.2387(7)
_cell_angle_alpha                64.220(2)
_cell_angle_beta                 69.482(3)
_cell_angle_gamma                72.759(3)
_cell_volume                     1763.81(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7681
_cell_measurement_theta_min      3.7838
_cell_measurement_theta_max      78.9328

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   0.4052
_exptl_transmission_factor_max   0.5258
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.382
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            21739
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.784
_diffrn_reflns_theta_max         79.654
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7194
_reflns_number_gt                4878
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The Cr, HMC macrocycle, and Cl are disordered and is refined to occupy three positions.
The three disordered moieties were restrained to have similar bond angles and lengths 
(SAME command). Uij components of their ADPs were restrained to be similar (SIMU command).
A SUMP command was used to constrain the occupancies of the three components to unity.
Subject to these conditions the occupancy rates refined to be 0.406(1), 0.361(3), and 0.233(3).

The tert-butyl group on the tert-butylphenylacetylene ligand is disordered and is refined 
to occupy two positions. The two disordered moieties were restrained to have similar bond 
angles and lengths (SAME command). Uij components of their ADPs were restrained to be 
similar (SIMU command). Subject to these conditions the occupancy rates refined to be 
0.548(9) and 0.452(9)

The triflate counteranion is disordered and is refined to occupy three positions with the SO3 
unit always pointing towards the N-H groups of the macrocycle and the methanol solvate molecules. 
The three disordered moieties were restrained to have the same S-O, C-F, and C-O bond distances 
(SADI command). Uij components of their ADPs were restrained to be similar (SIMU command).
A hydrogen bond exists between O1B of the triflate counteranion and N1C of the macrocyclic ligand.
Subject to these conditions the occupancy rates refined to be 0.541(3), 0.250(3), and 0.209(3).  

The methanol solvent molecule is disordered and is refined to occupy three positions. The C-O
bond distances were restrained to a target value (DFIX). The O-H groups are restrained to be 
H-bonded to the SO3 groups of the triflate counteranion. The methyl H atoms were first refined
with HFIX 137 (rotating) and then with AFIX 3 (pure riding). Subject to these conditions the 
occupancy rates refined to be 0.406(1), 0.406(1), and 0.188(3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²+0.0884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7194
_refine_ls_number_parameters     1038
_refine_ls_number_restraints     2715
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.1971
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.009
_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
C1A C 0.7394(4) 0.6116(3) 0.2033(3) 0.0661(9) Uani 1 1 d . . . . .
C2A C 0.8021(3) 0.5382(3) 0.2608(3) 0.0613(8) Uani 1 1 d . . . . .
C3A C 0.8771(3) 0.4467(3) 0.3307(2) 0.0565(7) Uani 1 1 d . . . . .
C4A C 0.9539(4) 0.4678(3) 0.3749(3) 0.0724(9) Uani 1 1 d . . . . .
H4A H 0.958108 0.544638 0.359641 0.087 Uiso 1 1 calc R U . . .
C5A C 1.0253(4) 0.3782(3) 0.4415(3) 0.0721(9) Uani 1 1 d . . . . .
H5A H 1.077860 0.395439 0.470098 0.087 Uiso 1 1 calc R U . . .
C6A C 1.0219(3) 0.2661(3) 0.4668(3) 0.0653(9) Uani 1 1 d . . . . .
C7A C 0.9454(3) 0.2463(3) 0.4222(3) 0.0719(9) Uani 1 1 d . . . . .
H7A H 0.941116 0.169364 0.438005 0.086 Uiso 1 1 calc R U . . .
C8A C 0.8741(3) 0.3339(3) 0.3552(3) 0.0646(8) Uani 1 1 d . . . . .
H8A H 0.822750 0.315980 0.325919 0.078 Uiso 1 1 calc R U . . .
C9A C 1.0963(13) 0.1700(13) 0.5447(13) 0.083(5) Uani 0.549(9) 1 d D U P A 1
C10A C 1.0483(10) 0.1761(8) 0.6571(6) 0.098(3) Uani 0.549(9) 1 d D U P A 1
H10A H 1.093309 0.110274 0.706278 0.146 Uiso 0.549(9) 1 calc R U P A 1
H10B H 0.956170 0.174748 0.684054 0.146 Uiso 0.549(9) 1 calc R U P A 1
H10C H 1.064767 0.247043 0.653099 0.146 Uiso 0.549(9) 1 calc R U P A 1
C11A C 1.0787(10) 0.0490(7) 0.5633(9) 0.101(3) Uani 0.549(9) 1 d D U P A 1
H11A H 0.987589 0.043182 0.592293 0.152 Uiso 0.549(9) 1 calc R U P A 1
H11B H 1.126232 -0.009584 0.614748 0.152 Uiso 0.549(9) 1 calc R U P A 1
H11C H 1.111071 0.037393 0.494603 0.152 Uiso 0.549(9) 1 calc R U P A 1
C12A C 1.2383(8) 0.1740(10) 0.4900(11) 0.127(5) Uani 0.549(9) 1 d D U P A 1
H12A H 1.261181 0.160616 0.422812 0.190 Uiso 0.549(9) 1 calc R U P A 1
H12B H 1.289325 0.114654 0.538343 0.190 Uiso 0.549(9) 1 calc R U P A 1
H12C H 1.255680 0.249337 0.473877 0.190 Uiso 0.549(9) 1 calc R U P A 1
C9B C 1.1080(18) 0.1669(18) 0.5351(16) 0.094(7) Uani 0.451(9) 1 d D U P A 2
C10B C 1.0182(13) 0.0913(14) 0.6295(10) 0.143(7) Uani 0.451(9) 1 d D U P A 2
H10D H 1.058136 0.010735 0.644859 0.214 Uiso 0.451(9) 1 calc R U P A 2
H10E H 0.937679 0.104678 0.611295 0.214 Uiso 0.451(9) 1 calc R U P A 2
H10F H 1.000865 0.109660 0.693339 0.214 Uiso 0.451(9) 1 calc R U P A 2
C11B C 1.1920(12) 0.0929(11) 0.4664(10) 0.118(5) Uani 0.451(9) 1 d D U P A 2
H11D H 1.139416 0.046449 0.465297 0.178 Uiso 0.451(9) 1 calc R U P A 2
H11E H 1.262478 0.042594 0.498301 0.178 Uiso 0.451(9) 1 calc R U P A 2
H11F H 1.226939 0.143273 0.392473 0.178 Uiso 0.451(9) 1 calc R U P A 2
C12B C 1.1966(14) 0.2098(11) 0.5638(13) 0.118(4) Uani 0.451(9) 1 d D U P A 2
H12D H 1.255178 0.144575 0.600031 0.177 Uiso 0.451(9) 1 calc R U P A 2
H12E H 1.145677 0.251053 0.612015 0.177 Uiso 0.451(9) 1 calc R U P A 2
H12F H 1.246099 0.261422 0.497733 0.177 Uiso 0.451(9) 1 calc R U P A 2
Cr1A Cr 0.6254(5) 0.7231(5) 0.1073(4) 0.0454(10) Uani 0.4061(11) 1 d D U P B 1
Cl1A Cl 0.5112(2) 0.85983(15) -0.02004(15) 0.0618(5) Uani 0.4061(11) 1 d D U P
B 1
N1A N 0.4621(7) 0.6465(7) 0.1918(6) 0.055(2) Uani 0.4061(11) 1 d D U P B 1
H1AN H 0.393326 0.696885 0.154855 0.066 Uiso 0.4061(11) 1 calc R U P B 1
N2A N 0.5636(7) 0.8424(6) 0.1822(6) 0.0700(18) Uani 0.4061(11) 1 d D U P B 1
H2AN H 0.512538 0.908043 0.135287 0.084 Uiso 0.4061(11) 1 calc R U P B 1
N3A N 0.7866(7) 0.7986(7) 0.0230(7) 0.071(2) Uani 0.4061(11) 1 d D U P B 1
H3AN H 0.854883 0.748659 0.060676 0.085 Uiso 0.4061(11) 1 calc R U P B 1
N4A N 0.6823(6) 0.6020(7) 0.0354(5) 0.0547(17) Uani 0.4061(11) 1 d D U P B 1
H4AN H 0.733102 0.536571 0.082751 0.066 Uiso 0.4061(11) 1 calc R U P B 1
C13A C 0.2920(14) 0.5733(14) 0.3620(12) 0.110(6) Uani 0.4061(11) 1 d D U P B 1
H13A H 0.239018 0.593061 0.424775 0.165 Uiso 0.4061(11) 1 calc R U P B 1
H13B H 0.321103 0.490289 0.385280 0.165 Uiso 0.4061(11) 1 calc R U P B 1
H13C H 0.241618 0.597567 0.309936 0.165 Uiso 0.4061(11) 1 calc R U P B 1
C14A C 0.4108(13) 0.6354(12) 0.3078(9) 0.077(4) Uani 0.4061(11) 1 d D U P B 1
H14A H 0.478799 0.590952 0.347224 0.093 Uiso 0.4061(11) 1 calc R U P B 1
C15A C 0.3739(9) 0.7561(8) 0.3076(7) 0.082(3) Uani 0.4061(11) 1 d D U P B 1
H15A H 0.329662 0.803909 0.249605 0.099 Uiso 0.4061(11) 1 calc R U P B 1
H15B H 0.310052 0.753611 0.376800 0.099 Uiso 0.4061(11) 1 calc R U P B 1
C16A C 0.4759(12) 0.8187(9) 0.2931(8) 0.084(3) Uani 0.4061(11) 1 d D U P B 1
C17A C 0.4070(16) 0.9292(11) 0.3126(12) 0.120(5) Uani 0.4061(11) 1 d D U P B 1
H17A H 0.358986 0.910818 0.388449 0.180 Uiso 0.4061(11) 1 calc R U P B 1
H17B H 0.347743 0.971481 0.266413 0.180 Uiso 0.4061(11) 1 calc R U P B 1
H17C H 0.469930 0.976359 0.295277 0.180 Uiso 0.4061(11) 1 calc R U P B 1
C18A C 0.5528(14) 0.7479(11) 0.3794(9) 0.110(4) Uani 0.4061(11) 1 d D U P B 1
H18A H 0.494205 0.713734 0.449420 0.165 Uiso 0.4061(11) 1 calc R U P B 1
H18B H 0.596854 0.798218 0.384836 0.165 Uiso 0.4061(11) 1 calc R U P B 1
H18C H 0.616040 0.687166 0.358358 0.165 Uiso 0.4061(11) 1 calc R U P B 1
C19A C 0.6827(14) 0.8859(15) 0.1589(13) 0.076(4) Uani 0.4061(11) 1 d D U P B 1
H19A H 0.736355 0.829194 0.207331 0.091 Uiso 0.4061(11) 1 calc R U P B 1
H19B H 0.660133 0.958190 0.171748 0.091 Uiso 0.4061(11) 1 calc R U P B 1
C20A C 0.7590(12) 0.9072(10) 0.0376(11) 0.090(3) Uani 0.4061(11) 1 d D U P B 1
H20A H 0.707174 0.966280 -0.011357 0.109 Uiso 0.4061(11) 1 calc R U P B 1
H20B H 0.839615 0.933793 0.021284 0.109 Uiso 0.4061(11) 1 calc R U P B 1
C21A C 0.9424(15) 0.8741(16) -0.1546(13) 0.139(6) Uani 0.4061(11) 1 d D U P B 1
H21A H 1.023713 0.827659 -0.139125 0.208 Uiso 0.4061(11) 1 calc R U P B 1
H21B H 0.921595 0.940148 -0.133379 0.208 Uiso 0.4061(11) 1 calc R U P B 1
H21C H 0.950056 0.900797 -0.232005 0.208 Uiso 0.4061(11) 1 calc R U P B 1
C22A C 0.8369(13) 0.8022(14) -0.0914(12) 0.083(4) Uani 0.4061(11) 1 d D U P B 1
H22A H 0.764604 0.841733 -0.126560 0.100 Uiso 0.4061(11) 1 calc R U P B 1
C23A C 0.8725(12) 0.6849(10) -0.0916(10) 0.083(4) Uani 0.4061(11) 1 d D U P B 1
H23A H 0.917667 0.637070 -0.034250 0.100 Uiso 0.4061(11) 1 calc R U P B 1
H23B H 0.935405 0.687821 -0.161219 0.100 Uiso 0.4061(11) 1 calc R U P B 1
C24A C 0.7706(9) 0.6224(11) -0.0761(7) 0.070(3) Uani 0.4061(11) 1 d D U P B 1
C25A C 0.8356(11) 0.5037(10) -0.0839(9) 0.102(4) Uani 0.4061(11) 1 d D U P B 1
H25A H 0.773377 0.469115 -0.088899 0.152 Uiso 0.4061(11) 1 calc R U P B 1
H25B H 0.866580 0.453823 -0.019540 0.152 Uiso 0.4061(11) 1 calc R U P B 1
H25C H 0.907807 0.513078 -0.148339 0.152 Uiso 0.4061(11) 1 calc R U P B 1
C26A C 0.7016(14) 0.6893(14) -0.1664(10) 0.090(4) Uani 0.4061(11) 1 d D U P B 1
H26A H 0.673683 0.769318 -0.172346 0.135 Uiso 0.4061(11) 1 calc R U P B 1
H26B H 0.626837 0.655516 -0.149679 0.135 Uiso 0.4061(11) 1 calc R U P B 1
H26C H 0.760067 0.685907 -0.234954 0.135 Uiso 0.4061(11) 1 calc R U P B 1
C27A C 0.5650(12) 0.5576(13) 0.0584(11) 0.061(3) Uani 0.4061(11) 1 d D U P B 1
H27A H 0.588377 0.484815 0.046278 0.073 Uiso 0.4061(11) 1 calc R U P B 1
H27B H 0.511194 0.613449 0.009734 0.073 Uiso 0.4061(11) 1 calc R U P B 1
C28A C 0.4926(12) 0.5383(10) 0.1736(9) 0.066(3) Uani 0.4061(11) 1 d D U P B 1
H28A H 0.412580 0.510818 0.189949 0.079 Uiso 0.4061(11) 1 calc R U P B 1
H28B H 0.544879 0.479164 0.222165 0.079 Uiso 0.4061(11) 1 calc R U P B 1
Cr1B Cr 0.5991(5) 0.7205(5) 0.1323(5) 0.0351(9) Uani 0.361(3) 1 d D U P B 2
Cl1B Cl 0.4271(6) 0.8514(6) 0.0630(7) 0.0514(12) Uani 0.361(3) 1 d D U P B 2
N1B N 0.4923(13) 0.5902(10) 0.2169(8) 0.049(3) Uani 0.361(3) 1 d D U P B 2
H1BN H 0.545323 0.523845 0.261474 0.059 Uiso 0.361(3) 1 calc R U P B 2
N2B N 0.5575(14) 0.7773(12) 0.2574(9) 0.060(3) Uani 0.361(3) 1 d D U P B 2
H2BN H 0.625502 0.728143 0.295681 0.072 Uiso 0.361(3) 1 calc R U P B 2
N3B N 0.7064(10) 0.8528(9) 0.0438(7) 0.051(2) Uani 0.361(3) 1 d D U P B 2
H3BN H 0.651125 0.919192 0.001492 0.061 Uiso 0.361(3) 1 calc R U P B 2
N4B N 0.6465(10) 0.6659(10) 0.0046(7) 0.053(3) Uani 0.361(3) 1 d D U P B 2
H4BN H 0.580841 0.715195 -0.036276 0.064 Uiso 0.361(3) 1 calc R U P B 2
C13B C 0.2979(15) 0.5190(17) 0.3520(17) 0.075(5) Uani 0.361(3) 1 d D U P B 2
H13D H 0.217756 0.538267 0.401853 0.112 Uiso 0.361(3) 1 calc R U P B 2
H13E H 0.350581 0.451352 0.392442 0.112 Uiso 0.361(3) 1 calc R U P B 2
H13F H 0.278797 0.502751 0.298376 0.112 Uiso 0.361(3) 1 calc R U P B 2
C14B C 0.3719(16) 0.6217(16) 0.2937(14) 0.058(4) Uani 0.361(3) 1 d D U P B 2
H14B H 0.318137 0.691645 0.253444 0.069 Uiso 0.361(3) 1 calc R U P B 2
C15B C 0.4049(14) 0.6431(11) 0.3779(11) 0.058(3) Uani 0.361(3) 1 d D U P B 2
H15C H 0.478868 0.584295 0.398812 0.070 Uiso 0.361(3) 1 calc R U P B 2
H15D H 0.331609 0.630281 0.442753 0.070 Uiso 0.361(3) 1 calc R U P B 2
C16B C 0.4371(12) 0.7610(12) 0.3473(11) 0.060(4) Uani 0.361(3) 1 d D U P B 2
C17B C 0.3266(12) 0.8561(13) 0.3209(12) 0.066(3) Uani 0.361(3) 1 d D U P B 2
H17D H 0.248795 0.837481 0.378932 0.099 Uiso 0.361(3) 1 calc R U P B 2
H17E H 0.313884 0.865167 0.252860 0.099 Uiso 0.361(3) 1 calc R U P B 2
H17F H 0.345180 0.927641 0.313718 0.099 Uiso 0.361(3) 1 calc R U P B 2
C18B C 0.465(2) 0.7576(18) 0.4486(13) 0.093(6) Uani 0.361(3) 1 d D U P B 2
H18D H 0.387695 0.745331 0.508989 0.139 Uiso 0.361(3) 1 calc R U P B 2
H18E H 0.488239 0.830340 0.432429 0.139 Uiso 0.361(3) 1 calc R U P B 2
H18F H 0.535003 0.694852 0.468114 0.139 Uiso 0.361(3) 1 calc R U P B 2
C19B C 0.5962(16) 0.8906(11) 0.2065(11) 0.063(3) Uani 0.361(3) 1 d D U P B 2
H19C H 0.602973 0.912574 0.262461 0.076 Uiso 0.361(3) 1 calc R U P B 2
H19D H 0.530366 0.948381 0.171272 0.076 Uiso 0.361(3) 1 calc R U P B 2
C20B C 0.7269(13) 0.8884(16) 0.1215(12) 0.052(3) Uani 0.361(3) 1 d D U P B 2
H20C H 0.751880 0.965077 0.084966 0.062 Uiso 0.361(3) 1 calc R U P B 2
H20D H 0.794647 0.833001 0.155781 0.062 Uiso 0.361(3) 1 calc R U P B 2
C21B C 0.8995(17) 0.9335(15) -0.0943(17) 0.091(6) Uani 0.361(3) 1 d D U P B 2
H21D H 0.991409 0.907493 -0.118712 0.136 Uiso 0.361(3) 1 calc R U P B 2
H21E H 0.885015 0.971494 -0.044402 0.136 Uiso 0.361(3) 1 calc R U P B 2
H21F H 0.866479 0.987542 -0.156713 0.136 Uiso 0.361(3) 1 calc R U P B 2
C22B C 0.8297(11) 0.8301(12) -0.0364(12) 0.056(3) Uani 0.361(3) 1 d D U P B 2
H22B H 0.886492 0.762976 0.003481 0.067 Uiso 0.361(3) 1 calc R U P B 2
C23B C 0.8004(13) 0.8001(14) -0.1146(10) 0.063(4) Uani 0.361(3) 1 d D U P B 2
H23C H 0.873699 0.812251 -0.179416 0.076 Uiso 0.361(3) 1 calc R U P B 2
H23D H 0.725498 0.856131 -0.137162 0.076 Uiso 0.361(3) 1 calc R U P B 2
C24B C 0.7728(10) 0.6824(14) -0.0813(9) 0.061(3) Uani 0.361(3) 1 d D U P B 2
C25B C 0.8811(12) 0.5890(15) -0.0406(13) 0.078(5) Uani 0.361(3) 1 d D U P B 2
H25D H 0.856859 0.513712 -0.013601 0.117 Uiso 0.361(3) 1 calc R U P B 2
H25E H 0.896798 0.599439 0.017781 0.117 Uiso 0.361(3) 1 calc R U P B 2
H25F H 0.959008 0.593859 -0.099967 0.117 Uiso 0.361(3) 1 calc R U P B 2
C26B C 0.7606(15) 0.6770(19) -0.1828(11) 0.085(5) Uani 0.361(3) 1 d D U P B 2
H26D H 0.685350 0.731238 -0.204092 0.128 Uiso 0.361(3) 1 calc R U P B 2
H26E H 0.751273 0.599351 -0.167761 0.128 Uiso 0.361(3) 1 calc R U P B 2
H26F H 0.837540 0.697011 -0.241517 0.128 Uiso 0.361(3) 1 calc R U P B 2
C27B C 0.6104(14) 0.5528(13) 0.0533(12) 0.061(4) Uani 0.361(3) 1 d D U P B 2
H27C H 0.675165 0.495497 0.090196 0.073 Uiso 0.361(3) 1 calc R U P B 2
H27D H 0.606295 0.530436 -0.003327 0.073 Uiso 0.361(3) 1 calc R U P B 2
C28B C 0.4816(13) 0.5560(12) 0.1335(11) 0.052(3) Uani 0.361(3) 1 d D U P B 2
H28C H 0.416107 0.611927 0.096648 0.062 Uiso 0.361(3) 1 calc R U P B 2
H28D H 0.455870 0.479696 0.167731 0.062 Uiso 0.361(3) 1 calc R U P B 2
Cr1C Cr 0.6111(8) 0.7481(5) 0.1275(6) 0.0337(11) Uani 0.233(3) 1 d D U P B 3
Cl1C Cl 0.4333(11) 0.8763(9) 0.0697(12) 0.061(3) Uani 0.233(3) 1 d D U P B 3
N1C N 0.5074(19) 0.6107(16) 0.1993(13) 0.054(5) Uani 0.233(3) 1 d D U P B 3
H1CN H 0.567880 0.541376 0.231774 0.065 Uiso 0.233(3) 1 calc R U P B 3
N2C N 0.562(2) 0.7734(18) 0.2717(12) 0.054(4) Uani 0.233(3) 1 d D U P B 3
H2CN H 0.633907 0.721745 0.303688 0.064 Uiso 0.233(3) 1 calc R U P B 3
N3C N 0.7124(16) 0.8766(14) 0.0619(13) 0.051(2) Uani 0.233(3) 1 d D U P B 3
H3CN H 0.657480 0.945579 0.021835 0.061 Uiso 0.233(3) 1 calc R U P B 3
N4C N 0.6555(15) 0.7083(14) -0.0091(10) 0.053(4) Uani 0.233(3) 1 d D U P B 3
H4CN H 0.590248 0.764986 -0.047167 0.063 Uiso 0.233(3) 1 calc R U P B 3
C13C C 0.332(3) 0.502(3) 0.336(3) 0.107(11) Uani 0.233(3) 1 d D U P B 3
H13G H 0.278136 0.491654 0.409542 0.160 Uiso 0.233(3) 1 calc R U P B 3
H13H H 0.401330 0.436195 0.338106 0.160 Uiso 0.233(3) 1 calc R U P B 3
H13I H 0.280570 0.509414 0.290361 0.160 Uiso 0.233(3) 1 calc R U P B 3
C14C C 0.391(2) 0.614(3) 0.2892(18) 0.058(6) Uani 0.233(3) 1 d D U P B 3
H14C H 0.326604 0.682839 0.263336 0.069 Uiso 0.233(3) 1 calc R U P B 3
C15C C 0.430(3) 0.6187(19) 0.3793(18) 0.073(6) Uani 0.233(3) 1 d D U P B 3
H15E H 0.510644 0.564298 0.388088 0.088 Uiso 0.233(3) 1 calc R U P B 3
H15F H 0.363383 0.591695 0.447446 0.088 Uiso 0.233(3) 1 calc R U P B 3
C16C C 0.449(2) 0.7364(19) 0.3639(14) 0.067(6) Uani 0.233(3) 1 d D U P B 3
C17C C 0.329(3) 0.826(3) 0.354(2) 0.098(10) Uani 0.233(3) 1 d D U P B 3
H17G H 0.334727 0.888368 0.371046 0.147 Uiso 0.233(3) 1 calc R U P B 3
H17H H 0.254150 0.791173 0.403893 0.147 Uiso 0.233(3) 1 calc R U P B 3
H17I H 0.321004 0.856013 0.279680 0.147 Uiso 0.233(3) 1 calc R U P B 3
C18C C 0.478(3) 0.716(2) 0.4703(18) 0.080(7) Uani 0.233(3) 1 d D U P B 3
H18G H 0.538905 0.644970 0.490511 0.120 Uiso 0.233(3) 1 calc R U P B 3
H18H H 0.398802 0.711585 0.528164 0.120 Uiso 0.233(3) 1 calc R U P B 3
H18I H 0.515614 0.780428 0.459184 0.120 Uiso 0.233(3) 1 calc R U P B 3
C19C C 0.593(2) 0.8858(18) 0.2392(16) 0.063(4) Uani 0.233(3) 1 d D U P B 3
H19E H 0.600923 0.894016 0.302626 0.076 Uiso 0.233(3) 1 calc R U P B 3
H19F H 0.523507 0.946155 0.212107 0.076 Uiso 0.233(3) 1 calc R U P B 3
C20C C 0.722(3) 0.902(3) 0.149(2) 0.059(5) Uani 0.233(3) 1 d D U P B 3
H20E H 0.736331 0.981553 0.121711 0.071 Uiso 0.233(3) 1 calc R U P B 3
H20F H 0.794249 0.849512 0.178593 0.071 Uiso 0.233(3) 1 calc R U P B 3
C21C C 0.902(3) 0.964(2) -0.064(3) 0.104(11) Uani 0.233(3) 1 d D U P B 3
H21G H 0.939691 0.957573 -0.008953 0.156 Uiso 0.233(3) 1 calc R U P B 3
H21H H 0.838989 1.034268 -0.079295 0.156 Uiso 0.233(3) 1 calc R U P B 3
H21I H 0.969151 0.964599 -0.129866 0.156 Uiso 0.233(3) 1 calc R U P B 3
C22C C 0.8352(16) 0.8605(16) -0.0216(15) 0.059(5) Uani 0.233(3) 1 d D U P B 3
H22C H 0.892176 0.789950 0.014054 0.071 Uiso 0.233(3) 1 calc R U P B 3
C23C C 0.806(2) 0.8441(19) -0.1074(16) 0.075(6) Uani 0.233(3) 1 d D U P B 3
H23E H 0.879217 0.863608 -0.171718 0.090 Uiso 0.233(3) 1 calc R U P B 3
H23F H 0.731327 0.903284 -0.125842 0.090 Uiso 0.233(3) 1 calc R U P B 3
C24C C 0.7785(15) 0.733(2) -0.0956(12) 0.066(5) Uani 0.233(3) 1 d D U P B 3
C25C C 0.885(2) 0.633(2) -0.0653(18) 0.075(8) Uani 0.233(3) 1 d D U P B 3
H25G H 0.869765 0.598611 0.013444 0.113 Uiso 0.233(3) 1 calc R U P B 3
H25H H 0.967384 0.660034 -0.097304 0.113 Uiso 0.233(3) 1 calc R U P B 3
H25I H 0.886908 0.575586 -0.092460 0.113 Uiso 0.233(3) 1 calc R U P B 3
C26C C 0.766(2) 0.750(3) -0.2051(13) 0.100(7) Uani 0.233(3) 1 d D U P B 3
H26G H 0.683888 0.799883 -0.216371 0.150 Uiso 0.233(3) 1 calc R U P B 3
H26H H 0.768256 0.676117 -0.206686 0.150 Uiso 0.233(3) 1 calc R U P B 3
H26I H 0.836157 0.786404 -0.262427 0.150 Uiso 0.233(3) 1 calc R U P B 3
C27C C 0.6140(19) 0.6006(18) 0.0222(14) 0.055(4) Uani 0.233(3) 1 d D U P B 3
H27E H 0.680331 0.535514 0.049077 0.066 Uiso 0.233(3) 1 calc R U P B 3
H27F H 0.601696 0.596050 -0.041266 0.066 Uiso 0.233(3) 1 calc R U P B 3
C28C C 0.4913(19) 0.5938(17) 0.1085(14) 0.058(5) Uani 0.233(3) 1 d D U P B 3
H28E H 0.422392 0.653412 0.079070 0.070 Uiso 0.233(3) 1 calc R U P B 3
H28F H 0.466724 0.518055 0.134290 0.070 Uiso 0.233(3) 1 calc R U P B 3
F1A F 0.6444(10) 0.1449(10) 0.3811(5) 0.201(6) Uani 0.541(3) 1 d D U P C 1
F2A F 0.5298(10) 0.0954(6) 0.3252(10) 0.206(5) Uani 0.541(3) 1 d D U P C 1
F3A F 0.4910(6) 0.2649(5) 0.3243(5) 0.115(2) Uani 0.541(3) 1 d D U P C 1
C29A C 0.5887(8) 0.1860(6) 0.2989(7) 0.131(4) Uani 0.541(3) 1 d D U P C 1
S1A S 0.6884(4) 0.2206(3) 0.1753(3) 0.1516(17) Uani 0.541(3) 1 d D U P C 1
O1A O 0.7444(9) 0.3102(7) 0.1666(8) 0.166(4) Uani 0.541(3) 1 d D U P C 1
O2A O 0.7497(7) 0.1057(7) 0.1732(7) 0.148(4) Uani 0.541(3) 1 d D U P C 1
O3A O 0.5910(9) 0.2679(8) 0.1094(6) 0.162(4) Uani 0.541(3) 1 d D U P C 1
F1B F 0.6396(13) 0.1190(10) 0.3953(7) 0.171(10) Uani 0.250(3) 1 d D U P D 3
F2B F 0.6747(15) 0.0674(7) 0.2662(11) 0.167(5) Uani 0.250(3) 1 d D U P D 3
F3B F 0.4948(8) 0.1663(11) 0.3165(15) 0.166(7) Uani 0.250(3) 1 d D U P D 3
C29B C 0.6209(9) 0.1618(8) 0.2956(7) 0.130(5) Uani 0.250(3) 1 d D U P D 3
S1B S 0.6866(5) 0.2773(5) 0.2084(4) 0.116(2) Uani 0.250(3) 1 d D U P D 3
O1B O 0.6378(12) 0.3563(8) 0.2636(9) 0.114(4) Uani 0.250(3) 1 d D U P D 3
O2B O 0.6673(11) 0.2871(10) 0.1074(6) 0.096(4) Uani 0.250(3) 1 d D U P D 3
O3B O 0.8258(7) 0.2265(11) 0.2064(10) 0.118(4) Uani 0.250(3) 1 d D U P D 3
F1C F 0.5365(16) 0.1161(15) 0.3839(7) 0.137(5) Uani 0.209(3) 1 d D U P E 4
F2C F 0.5544(19) 0.2899(10) 0.3088(11) 0.193(11) Uani 0.209(3) 1 d D U P E 4
F3C F 0.7192(12) 0.1595(17) 0.3309(11) 0.147(5) Uani 0.209(3) 1 d D U P E 4
C29C C 0.6125(10) 0.1855(9) 0.2984(8) 0.150(7) Uani 0.209(3) 1 d D U P E 4
S1C S 0.6230(7) 0.1858(5) 0.1783(5) 0.120(2) Uani 0.209(3) 1 d D U P E 4
O1C O 0.5175(11) 0.1329(12) 0.1987(11) 0.132(6) Uani 0.209(3) 1 d D U P E 4
O2C O 0.7618(10) 0.1474(15) 0.1427(11) 0.155(9) Uani 0.209(3) 1 d D U P E 4
O3C O 0.5963(18) 0.3138(8) 0.1176(9) 0.165(10) Uani 0.209(3) 1 d D U P E 4
O1 O 0.7573(9) 0.2647(16) -0.0895(9) 0.181(6) Uani 0.4061(11) 1 d D U P B 1
H1 H 0.731495 0.235126 -0.022051 0.271 Uiso 0.4061(11) 1 calc DR U P B 1
C30 C 0.8852(19) 0.286(3) -0.118(2) 0.158(8) Uani 0.4061(11) 1 d D U P B 1
H30A H 0.889570 0.341349 -0.091999 0.236 Uiso 0.4061(11) 1 d R U P B 1
H30B H 0.917503 0.313406 -0.197234 0.236 Uiso 0.4061(11) 1 d R U P B 1
H30C H 0.937710 0.212201 -0.086425 0.236 Uiso 0.4061(11) 1 d R U P B 1
O2 O 0.9530(13) 0.2453(18) -0.0572(14) 0.202(6) Uani 0.4061(11) 1 d D U P B 4
H2 H 0.917010 0.230534 0.008739 0.304 Uiso 0.4061(11) 1 calc DR U P B 4
C31 C 0.875(3) 0.225(3) -0.106(3) 0.174(8) Uani 0.4061(11) 1 d D U P B 4
H31A H 0.788152 0.265528 -0.087976 0.261 Uiso 0.4061(11) 1 d R U P B 4
H31B H 0.874017 0.142636 -0.079781 0.261 Uiso 0.4061(11) 1 d R U P B 4
H31C H 0.910695 0.253559 -0.184568 0.261 Uiso 0.4061(11) 1 d R U P B 4
O3 O 0.847(4) 0.350(4) -0.098(4) 0.222(13) Uani 0.188(2) 1 d D U P F 3
H3 H 0.835435 0.305515 -0.032697 0.333 Uiso 0.188(2) 1 calc DR U P F 3
C32 C 0.957(5) 0.299(6) -0.163(5) 0.205(14) Uani 0.188(2) 1 d D U P F 3
H32A H 1.024840 0.332622 -0.165727 0.307 Uiso 0.188(2) 1 d R U P F 3
H32B H 0.953771 0.315914 -0.236067 0.307 Uiso 0.188(2) 1 d R U P F 3
H32C H 0.973760 0.215566 -0.124773 0.307 Uiso 0.188(2) 1 d R U P F 3


_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
C1A C2A 1.192(4) . ?
C1A Cr1A 2.014(7) . ?
C1A Cr1B 2.029(7) . ?
C1A Cr1C 2.091(8) . ?
C2A C3A 1.452(4) . ?
C3A C8A 1.379(5) . ?
C3A C4A 1.381(5) . ?
C4A C5A 1.395(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.367(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.373(5) . ?
C6A C9A 1.530(19) . ?
C6A C9B 1.55(2) . ?
C7A C8A 1.387(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C12A 1.527(13) . ?
C9A C10A 1.530(15) . ?
C9A C11A 1.559(14) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C9B C10B 1.520(16) . ?
C9B C12B 1.522(17) . ?
C9B C11B 1.562(16) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
Cr1A N3A 2.064(9) . ?
Cr1A N4A 2.086(9) . ?
Cr1A N2A 2.092(8) . ?
Cr1A N1A 2.092(8) . ?
Cr1A Cl1A 2.372(6) . ?
N1A C28A 1.478(12) . ?
N1A C14A 1.502(12) . ?
N1A H1AN 1.0000 . ?
N2A C16A 1.495(12) . ?
N2A C19A 1.495(13) . ?
N2A H2AN 1.0000 . ?
N3A C20A 1.461(14) . ?
N3A C22A 1.509(16) . ?
N3A H3AN 1.0000 . ?
N4A C27A 1.484(12) . ?
N4A C24A 1.506(9) . ?
N4A H4AN 1.0000 . ?
C13A C14A 1.565(16) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.518(15) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.517(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.527(13) . ?
C16A C18A 1.553(12) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.576(17) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.519(16) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.48(2) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.511(18) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C26A 1.533(12) . ?
C24A C25A 1.553(15) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.498(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
Cr1B N1B 2.066(10) . ?
Cr1B N2B 2.077(10) . ?
Cr1B N4B 2.083(9) . ?
Cr1B N3B 2.091(8) . ?
Cr1B Cl1B 2.370(7) . ?
N1B C28B 1.492(11) . ?
N1B C14B 1.497(12) . ?
N1B H1BN 1.0000 . ?
N2B C19B 1.472(12) . ?
N2B C16B 1.502(11) . ?
N2B H2BN 1.0000 . ?
N3B C20B 1.480(15) . ?
N3B C22B 1.508(12) . ?
N3B H3BN 1.0000 . ?
N4B C27B 1.460(14) . ?
N4B C24B 1.521(11) . ?
N4B H4BN 1.0000 . ?
C13B C14B 1.558(14) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.525(13) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.539(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.505(14) . ?
C16B C18B 1.559(13) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.551(14) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.537(15) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.491(19) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.507(19) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.528(16) . ?
C24B C26B 1.532(14) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.507(14) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
Cr1C N3C 2.019(12) . ?
Cr1C N2C 2.079(12) . ?
Cr1C N4C 2.086(12) . ?
Cr1C N1C 2.123(12) . ?
Cr1C Cl1C 2.349(11) . ?
N1C C28C 1.482(15) . ?
N1C C14C 1.484(15) . ?
N1C H1CN 1.0000 . ?
N2C C19C 1.462(15) . ?
N2C C16C 1.494(14) . ?
N2C H2CN 1.0000 . ?
N3C C20C 1.462(18) . ?
N3C C22C 1.509(16) . ?
N3C H3CN 1.0000 . ?
N4C C27C 1.459(17) . ?
N4C C24C 1.510(14) . ?
N4C H4CN 1.0000 . ?
C13C C14C 1.571(17) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C C15C 1.524(16) . ?
C14C H14C 1.0000 . ?
C15C C16C 1.537(17) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C C17C 1.512(17) . ?
C16C C18C 1.560(15) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C C20C 1.562(18) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.533(18) . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C C23C 1.48(2) . ?
C22C H22C 1.0000 . ?
C23C C24C 1.51(2) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.520(19) . ?
C24C C26C 1.529(16) . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C28C 1.493(15) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
F1A C29A 1.350(7) . ?
F2A C29A 1.385(9) . ?
F3A C29A 1.341(7) . ?
C29A S1A 1.670(9) . ?
S1A O1A 1.439(7) . ?
S1A O2A 1.475(6) . ?
S1A O3A 1.515(6) . ?
F1B C29B 1.350(7) . ?
F2B C29B 1.384(9) . ?
F3B C29B 1.341(7) . ?
C29B S1B 1.670(9) . ?
S1B O1B 1.439(7) . ?
S1B O2B 1.475(6) . ?
S1B O3B 1.514(6) . ?
F1C C29C 1.350(7) . ?
F2C C29C 1.384(9) . ?
F3C C29C 1.341(7) . ?
C29C S1C 1.670(9) . ?
S1C O1C 1.439(7) . ?
S1C O2C 1.474(6) . ?
S1C O3C 1.515(6) . ?
O1 C30 1.436(16) . ?
O1 H1 0.8400 . ?
C30 H30A 0.9794 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9799 . ?
O2 C31 1.436(18) . ?
O2 H2 0.8400 . ?
C31 H31A 0.9803 . ?
C31 H31B 0.9796 . ?
C31 H31C 0.9801 . ?
O3 C32 1.45(2) . ?
O3 H3 0.8400 . ?
C32 H32A 0.9802 . ?
C32 H32B 0.9798 . ?
C32 H32C 0.9797 . ?

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
C2A C1A Cr1A 174.2(4) . . ?
C2A C1A Cr1B 167.0(4) . . ?
C2A C1A Cr1C 169.4(4) . . ?
C1A C2A C3A 178.5(4) . . ?
C8A C3A C4A 117.4(3) . . ?
C8A C3A C2A 120.3(3) . . ?
C4A C3A C2A 122.3(3) . . ?
C3A C4A C5A 121.0(3) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C6A C5A C4A 121.9(3) . . ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
C5A C6A C7A 116.5(3) . . ?
C5A C6A C9A 120.5(6) . . ?
C7A C6A C9A 123.0(6) . . ?
C5A C6A C9B 121.6(7) . . ?
C7A C6A C9B 121.8(7) . . ?
C6A C7A C8A 122.8(3) . . ?
C6A C7A H7A 118.6 . . ?
C8A C7A H7A 118.6 . . ?
C3A C8A C7A 120.4(3) . . ?
C3A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C12A C9A C10A 116.0(12) . . ?
C12A C9A C6A 107.0(10) . . ?
C10A C9A C6A 111.5(10) . . ?
C12A C9A C11A 105.2(12) . . ?
C10A C9A C11A 104.7(11) . . ?
C6A C9A C11A 112.3(10) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10B C9B C12B 116.2(17) . . ?
C10B C9B C6A 106.0(12) . . ?
C12B C9B C6A 112.4(12) . . ?
C10B C9B C11B 105.9(14) . . ?
C12B C9B C11B 108.3(14) . . ?
C6A C9B C11B 107.6(13) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1A Cr1A N3A 82.7(3) . . ?
C1A Cr1A N4A 84.1(3) . . ?
N3A Cr1A N4A 95.2(4) . . ?
C1A Cr1A N2A 96.1(3) . . ?
N3A Cr1A N2A 86.5(4) . . ?
N4A Cr1A N2A 178.3(4) . . ?
C1A Cr1A N1A 97.5(4) . . ?
N3A Cr1A N1A 179.6(4) . . ?
N4A Cr1A N1A 84.6(4) . . ?
N2A Cr1A N1A 93.8(3) . . ?
C1A Cr1A Cl1A 173.9(3) . . ?
N3A Cr1A Cl1A 91.6(3) . . ?
N4A Cr1A Cl1A 94.4(3) . . ?
N2A Cr1A Cl1A 85.6(3) . . ?
N1A Cr1A Cl1A 88.1(3) . . ?
C28A N1A C14A 115.2(9) . . ?
C28A N1A Cr1A 105.8(6) . . ?
C14A N1A Cr1A 115.4(7) . . ?
C28A N1A H1AN 106.6 . . ?
C14A N1A H1AN 106.6 . . ?
Cr1A N1A H1AN 106.6 . . ?
C16A N2A C19A 117.6(9) . . ?
C16A N2A Cr1A 122.2(6) . . ?
C19A N2A Cr1A 103.6(8) . . ?
C16A N2A H2AN 103.7 . . ?
C19A N2A H2AN 103.7 . . ?
Cr1A N2A H2AN 103.7 . . ?
C20A N3A C22A 117.0(9) . . ?
C20A N3A Cr1A 107.2(7) . . ?
C22A N3A Cr1A 113.2(7) . . ?
C20A N3A H3AN 106.3 . . ?
C22A N3A H3AN 106.3 . . ?
Cr1A N3A H3AN 106.3 . . ?
C27A N4A C24A 116.2(9) . . ?
C27A N4A Cr1A 105.8(6) . . ?
C24A N4A Cr1A 122.4(8) . . ?
C27A N4A H4AN 103.3 . . ?
C24A N4A H4AN 103.3 . . ?
Cr1A N4A H4AN 103.3 . . ?
C14A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C14A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N1A C14A C15A 106.6(9) . . ?
N1A C14A C13A 109.9(11) . . ?
C15A C14A C13A 111.0(11) . . ?
N1A C14A H14A 109.8 . . ?
C15A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
C16A C15A C14A 120.1(9) . . ?
C16A C15A H15A 107.3 . . ?
C14A C15A H15A 107.3 . . ?
C16A C15A H15B 107.3 . . ?
C14A C15A H15B 107.3 . . ?
H15A C15A H15B 106.9 . . ?
N2A C16A C15A 110.0(7) . . ?
N2A C16A C17A 111.5(10) . . ?
C15A C16A C17A 107.2(10) . . ?
N2A C16A C18A 110.4(9) . . ?
C15A C16A C18A 110.8(10) . . ?
C17A C16A C18A 106.9(9) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N2A C19A C20A 109.1(11) . . ?
N2A C19A H19A 109.9 . . ?
C20A C19A H19A 109.9 . . ?
N2A C19A H19B 109.9 . . ?
C20A C19A H19B 109.9 . . ?
H19A C19A H19B 108.3 . . ?
N3A C20A C19A 107.3(10) . . ?
N3A C20A H20A 110.3 . . ?
C19A C20A H20A 110.3 . . ?
N3A C20A H20B 110.3 . . ?
C19A C20A H20B 110.3 . . ?
H20A C20A H20B 108.5 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A N3A 110.2(10) . . ?
C23A C22A C21A 114.7(13) . . ?
N3A C22A C21A 110.9(15) . . ?
C23A C22A H22A 106.9 . . ?
N3A C22A H22A 106.9 . . ?
C21A C22A H22A 106.9 . . ?
C22A C23A C24A 120.2(11) . . ?
C22A C23A H23A 107.3 . . ?
C24A C23A H23A 107.3 . . ?
C22A C23A H23B 107.3 . . ?
C24A C23A H23B 107.3 . . ?
H23A C23A H23B 106.9 . . ?
N4A C24A C23A 109.1(9) . . ?
N4A C24A C26A 113.5(8) . . ?
C23A C24A C26A 109.8(11) . . ?
N4A C24A C25A 107.6(9) . . ?
C23A C24A C25A 108.9(9) . . ?
C26A C24A C25A 107.7(10) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N4A C27A C28A 108.5(10) . . ?
N4A C27A H27A 110.0 . . ?
C28A C27A H27A 110.0 . . ?
N4A C27A H27B 110.0 . . ?
C28A C27A H27B 110.0 . . ?
H27A C27A H27B 108.4 . . ?
N1A C28A C27A 109.6(9) . . ?
N1A C28A H28A 109.8 . . ?
C27A C28A H28A 109.8 . . ?
N1A C28A H28B 109.8 . . ?
C27A C28A H28B 109.8 . . ?
H28A C28A H28B 108.2 . . ?
C1A Cr1B N1B 87.3(5) . . ?
C1A Cr1B N2B 82.2(5) . . ?
N1B Cr1B N2B 96.5(4) . . ?
C1A Cr1B N4B 97.1(4) . . ?
N1B Cr1B N4B 85.2(4) . . ?
N2B Cr1B N4B 178.1(5) . . ?
C1A Cr1B N3B 93.5(4) . . ?
N1B Cr1B N3B 178.8(5) . . ?
N2B Cr1B N3B 84.5(4) . . ?
N4B Cr1B N3B 93.7(4) . . ?
C1A Cr1B Cl1B 175.1(4) . . ?
N1B Cr1B Cl1B 92.2(5) . . ?
N2B Cr1B Cl1B 93.1(5) . . ?
N4B Cr1B Cl1B 87.6(4) . . ?
N3B Cr1B Cl1B 87.2(4) . . ?
C28B N1B C14B 118.3(11) . . ?
C28B N1B Cr1B 105.3(7) . . ?
C14B N1B Cr1B 112.0(9) . . ?
C28B N1B H1BN 106.8 . . ?
C14B N1B H1BN 106.8 . . ?
Cr1B N1B H1BN 106.8 . . ?
C19B N2B C16B 117.9(10) . . ?
C19B N2B Cr1B 105.6(8) . . ?
C16B N2B Cr1B 122.5(7) . . ?
C19B N2B H2BN 102.6 . . ?
C16B N2B H2BN 102.6 . . ?
Cr1B N2B H2BN 102.6 . . ?
C20B N3B C22B 112.0(9) . . ?
C20B N3B Cr1B 107.7(7) . . ?
C22B N3B Cr1B 116.8(8) . . ?
C20B N3B H3BN 106.6 . . ?
C22B N3B H3BN 106.6 . . ?
Cr1B N3B H3BN 106.6 . . ?
C27B N4B C24B 117.7(10) . . ?
C27B N4B Cr1B 105.1(7) . . ?
C24B N4B Cr1B 121.1(8) . . ?
C27B N4B H4BN 103.5 . . ?
C24B N4B H4BN 103.5 . . ?
Cr1B N4B H4BN 103.5 . . ?
C14B C13B H13D 109.5 . . ?
C14B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C14B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N1B C14B C15B 109.7(12) . . ?
N1B C14B C13B 108.0(12) . . ?
C15B C14B C13B 108.7(12) . . ?
N1B C14B H14B 110.1 . . ?
C15B C14B H14B 110.1 . . ?
C13B C14B H14B 110.1 . . ?
C14B C15B C16B 118.1(11) . . ?
C14B C15B H15C 107.8 . . ?
C16B C15B H15C 107.8 . . ?
C14B C15B H15D 107.8 . . ?
C16B C15B H15D 107.8 . . ?
H15C C15B H15D 107.1 . . ?
N2B C16B C17B 112.9(11) . . ?
N2B C16B C15B 109.3(9) . . ?
C17B C16B C15B 111.9(10) . . ?
N2B C16B C18B 107.9(11) . . ?
C17B C16B C18B 108.2(10) . . ?
C15B C16B C18B 106.3(12) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N2B C19B C20B 110.3(12) . . ?
N2B C19B H19C 109.6 . . ?
C20B C19B H19C 109.6 . . ?
N2B C19B H19D 109.6 . . ?
C20B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
N3B C20B C19B 105.0(10) . . ?
N3B C20B H20C 110.8 . . ?
C19B C20B H20C 110.8 . . ?
N3B C20B H20D 110.8 . . ?
C19B C20B H20D 110.8 . . ?
H20C C20B H20D 108.8 . . ?
C22B C21B H21D 109.5 . . ?
C22B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C22B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B N3B 108.7(10) . . ?
C23B C22B C21B 111.5(13) . . ?
N3B C22B C21B 111.3(12) . . ?
C23B C22B H22B 108.4 . . ?
N3B C22B H22B 108.4 . . ?
C21B C22B H22B 108.4 . . ?
C22B C23B C24B 119.7(11) . . ?
C22B C23B H23C 107.4 . . ?
C24B C23B H23C 107.4 . . ?
C22B C23B H23D 107.4 . . ?
C24B C23B H23D 107.4 . . ?
H23C C23B H23D 106.9 . . ?
C23B C24B N4B 110.4(11) . . ?
C23B C24B C25B 111.5(11) . . ?
N4B C24B C25B 110.4(10) . . ?
C23B C24B C26B 105.9(12) . . ?
N4B C24B C26B 108.8(11) . . ?
C25B C24B C26B 109.7(12) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N4B C27B C28B 109.1(10) . . ?
N4B C27B H27C 109.9 . . ?
C28B C27B H27C 109.9 . . ?
N4B C27B H27D 109.9 . . ?
C28B C27B H27D 109.9 . . ?
H27C C27B H27D 108.3 . . ?
N1B C28B C27B 107.9(11) . . ?
N1B C28B H28C 110.1 . . ?
C27B C28B H28C 110.1 . . ?
N1B C28B H28D 110.1 . . ?
C27B C28B H28D 110.1 . . ?
H28C C28B H28D 108.4 . . ?
N3C Cr1C N2C 87.0(6) . . ?
N3C Cr1C N4C 98.0(6) . . ?
N2C Cr1C N4C 174.8(7) . . ?
N3C Cr1C C1A 100.7(7) . . ?
N2C Cr1C C1A 81.6(8) . . ?
N4C Cr1C C1A 95.9(6) . . ?
N3C Cr1C N1C 178.6(9) . . ?
N2C Cr1C N1C 92.3(6) . . ?
N4C Cr1C N1C 82.7(6) . . ?
C1A Cr1C N1C 78.0(7) . . ?
N3C Cr1C Cl1C 91.0(6) . . ?
N2C Cr1C Cl1C 94.5(8) . . ?
N4C Cr1C Cl1C 87.0(6) . . ?
C1A Cr1C Cl1C 167.4(5) . . ?
N1C Cr1C Cl1C 90.3(7) . . ?
C28C N1C C14C 116.3(15) . . ?
C28C N1C Cr1C 105.8(10) . . ?
C14C N1C Cr1C 118.0(12) . . ?
C28C N1C H1CN 105.2 . . ?
C14C N1C H1CN 105.2 . . ?
Cr1C N1C H1CN 105.2 . . ?
C19C N2C C16C 119.8(14) . . ?
C19C N2C Cr1C 104.0(10) . . ?
C16C N2C Cr1C 125.0(11) . . ?
C19C N2C H2CN 101.2 . . ?
C16C N2C H2CN 101.2 . . ?
Cr1C N2C H2CN 101.2 . . ?
C20C N3C C22C 116.8(14) . . ?
C20C N3C Cr1C 108.5(11) . . ?
C22C N3C Cr1C 114.2(11) . . ?
C20C N3C H3CN 105.4 . . ?
C22C N3C H3CN 105.4 . . ?
Cr1C N3C H3CN 105.4 . . ?
C27C N4C C24C 118.7(13) . . ?
C27C N4C Cr1C 109.1(9) . . ?
C24C N4C Cr1C 120.4(11) . . ?
C27C N4C H4CN 101.6 . . ?
C24C N4C H4CN 101.6 . . ?
Cr1C N4C H4CN 101.6 . . ?
C14C C13C H13G 109.5 . . ?
C14C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C14C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
N1C C14C C15C 108.5(16) . . ?
N1C C14C C13C 110.7(17) . . ?
C15C C14C C13C 107.7(18) . . ?
N1C C14C H14C 110.0 . . ?
C15C C14C H14C 110.0 . . ?
C13C C14C H14C 110.0 . . ?
C14C C15C C16C 116.3(16) . . ?
C14C C15C H15E 108.2 . . ?
C16C C15C H15E 108.2 . . ?
C14C C15C H15F 108.2 . . ?
C16C C15C H15F 108.2 . . ?
H15E C15C H15F 107.4 . . ?
N2C C16C C17C 112.4(16) . . ?
N2C C16C C15C 110.6(14) . . ?
C17C C16C C15C 112.9(18) . . ?
N2C C16C C18C 108.6(15) . . ?
C17C C16C C18C 107.3(16) . . ?
C15C C16C C18C 104.6(15) . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C16C C18C H18G 109.5 . . ?
C16C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C16C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
N2C C19C C20C 111.2(15) . . ?
N2C C19C H19E 109.4 . . ?
C20C C19C H19E 109.4 . . ?
N2C C19C H19F 109.4 . . ?
C20C C19C H19F 109.4 . . ?
H19E C19C H19F 108.0 . . ?
N3C C20C C19C 107.9(14) . . ?
N3C C20C H20E 110.1 . . ?
C19C C20C H20E 110.1 . . ?
N3C C20C H20F 110.1 . . ?
C19C C20C H20F 110.1 . . ?
H20E C20C H20F 108.4 . . ?
C22C C21C H21G 109.5 . . ?
C22C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C22C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C23C C22C N3C 109.2(14) . . ?
C23C C22C C21C 113.5(17) . . ?
N3C C22C C21C 108.4(17) . . ?
C23C C22C H22C 108.5 . . ?
N3C C22C H22C 108.5 . . ?
C21C C22C H22C 108.5 . . ?
C22C C23C C24C 123.9(15) . . ?
C22C C23C H23E 106.3 . . ?
C24C C23C H23E 106.3 . . ?
C22C C23C H23F 106.3 . . ?
C24C C23C H23F 106.3 . . ?
H23E C23C H23F 106.4 . . ?
C23C C24C N4C 108.7(15) . . ?
C23C C24C C25C 112.4(16) . . ?
N4C C24C C25C 109.0(15) . . ?
C23C C24C C26C 106.7(16) . . ?
N4C C24C C26C 111.0(13) . . ?
C25C C24C C26C 108.9(17) . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
N4C C27C C28C 109.6(13) . . ?
N4C C27C H27E 109.7 . . ?
C28C C27C H27E 109.7 . . ?
N4C C27C H27F 109.7 . . ?
C28C C27C H27F 109.7 . . ?
H27E C27C H27F 108.2 . . ?
N1C C28C C27C 109.4(13) . . ?
N1C C28C H28E 109.8 . . ?
C27C C28C H28E 109.8 . . ?
N1C C28C H28F 109.8 . . ?
C27C C28C H28F 109.8 . . ?
H28E C28C H28F 108.2 . . ?
F3A C29A F1A 102.6(8) . . ?
F3A C29A F2A 103.3(7) . . ?
F1A C29A F2A 100.4(8) . . ?
F3A C29A S1A 119.8(5) . . ?
F1A C29A S1A 115.5(6) . . ?
F2A C29A S1A 112.8(6) . . ?
O1A S1A O2A 129.6(5) . . ?
O1A S1A O3A 111.3(5) . . ?
O2A S1A O3A 107.3(5) . . ?
O1A S1A C29A 104.0(4) . . ?
O2A S1A C29A 100.5(4) . . ?
O3A S1A C29A 99.0(4) . . ?
F3B C29B F1B 102.6(8) . . ?
F3B C29B F2B 103.4(7) . . ?
F1B C29B F2B 100.4(8) . . ?
F3B C29B S1B 119.6(6) . . ?
F1B C29B S1B 115.5(6) . . ?
F2B C29B S1B 112.9(6) . . ?
O1B S1B O2B 129.6(5) . . ?
O1B S1B O3B 111.4(5) . . ?
O2B S1B O3B 107.2(5) . . ?
O1B S1B C29B 103.9(4) . . ?
O2B S1B C29B 100.5(4) . . ?
O3B S1B C29B 99.2(4) . . ?
F3C C29C F1C 102.6(8) . . ?
F3C C29C F2C 103.3(7) . . ?
F1C C29C F2C 100.4(8) . . ?
F3C C29C S1C 119.6(6) . . ?
F1C C29C S1C 115.5(6) . . ?
F2C C29C S1C 112.9(6) . . ?
O1C S1C O2C 129.7(5) . . ?
O1C S1C O3C 111.3(5) . . ?
O2C S1C O3C 107.2(5) . . ?
O1C S1C C29C 104.0(4) . . ?
O2C S1C C29C 100.5(4) . . ?
O3C S1C C29C 99.1(4) . . ?
C30 O1 H1 109.5 . . ?
O1 C30 H30A 112.3 . . ?
O1 C30 H30B 109.0 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 107.1 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 109.5 . . ?
C31 O2 H2 109.5 . . ?
O2 C31 H31A 108.6 . . ?
O2 C31 H31B 110.9 . . ?
H31A C31 H31B 109.4 . . ?
O2 C31 H31C 108.9 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O3 H3 109.5 . . ?
O3 C32 H32A 101.2 . . ?
O3 C32 H32B 116.5 . . ?
H32A C32 H32B 109.4 . . ?
O3 C32 H32C 110.3 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.5 . . ?

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
C8A C3A C4A C5A 0.0(5) . . . . ?
C2A C3A C4A C5A -179.8(3) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C4A C5A C6A C7A 0.7(5) . . . . ?
C4A C5A C6A C9A -176.9(6) . . . . ?
C4A C5A C6A C9B 176.2(7) . . . . ?
C5A C6A C7A C8A -0.2(5) . . . . ?
C9A C6A C7A C8A 177.3(6) . . . . ?
C9B C6A C7A C8A -175.7(7) . . . . ?
C4A C3A C8A C7A 0.4(5) . . . . ?
C2A C3A C8A C7A -179.8(3) . . . . ?
C6A C7A C8A C3A -0.3(5) . . . . ?
C5A C6A C9A C12A -65.5(12) . . . . ?
C7A C6A C9A C12A 117.1(10) . . . . ?
C5A C6A C9A C10A 62.4(10) . . . . ?
C7A C6A C9A C10A -115.1(8) . . . . ?
C5A C6A C9A C11A 179.5(7) . . . . ?
C7A C6A C9A C11A 2.1(12) . . . . ?
C5A C6A C9B C10B 125.3(11) . . . . ?
C7A C6A C9B C10B -59.5(15) . . . . ?
C5A C6A C9B C12B -2.6(15) . . . . ?
C7A C6A C9B C12B 172.6(9) . . . . ?
C5A C6A C9B C11B -121.8(10) . . . . ?
C7A C6A C9B C11B 53.5(13) . . . . ?
C28A N1A C14A C15A -174.6(9) . . . . ?
Cr1A N1A C14A C15A 61.6(12) . . . . ?
C28A N1A C14A C13A -54.2(15) . . . . ?
Cr1A N1A C14A C13A -178.1(9) . . . . ?
N1A C14A C15A C16A -79.8(13) . . . . ?
C13A C14A C15A C16A 160.5(11) . . . . ?
C19A N2A C16A C15A -170.1(10) . . . . ?
Cr1A N2A C16A C15A -40.0(9) . . . . ?
C19A N2A C16A C17A 71.2(13) . . . . ?
Cr1A N2A C16A C17A -158.8(9) . . . . ?
C19A N2A C16A C18A -47.5(13) . . . . ?
Cr1A N2A C16A C18A 82.5(10) . . . . ?
C14A C15A C16A N2A 66.5(11) . . . . ?
C14A C15A C16A C17A -172.1(10) . . . . ?
C14A C15A C16A C18A -55.8(12) . . . . ?
C16A N2A C19A C20A -178.9(9) . . . . ?
Cr1A N2A C19A C20A 42.9(12) . . . . ?
C22A N3A C20A C19A 168.7(10) . . . . ?
Cr1A N3A C20A C19A 40.4(10) . . . . ?
N2A C19A C20A N3A -58.1(13) . . . . ?
C20A N3A C22A C23A 174.1(10) . . . . ?
Cr1A N3A C22A C23A -60.6(12) . . . . ?
C20A N3A C22A C21A 46.1(15) . . . . ?
Cr1A N3A C22A C21A 171.4(10) . . . . ?
N3A C22A C23A C24A 80.2(15) . . . . ?
C21A C22A C23A C24A -153.9(13) . . . . ?
C27A N4A C24A C23A 170.9(10) . . . . ?
Cr1A N4A C24A C23A 38.7(10) . . . . ?
C27A N4A C24A C26A 48.0(15) . . . . ?
Cr1A N4A C24A C26A -84.2(13) . . . . ?
C27A N4A C24A C25A -71.1(12) . . . . ?
Cr1A N4A C24A C25A 156.7(8) . . . . ?
C22A C23A C24A N4A -64.8(14) . . . . ?
C22A C23A C24A C26A 60.3(15) . . . . ?
C22A C23A C24A C25A 178.0(11) . . . . ?
C24A N4A C27A C28A 177.7(9) . . . . ?
Cr1A N4A C27A C28A -42.8(11) . . . . ?
C14A N1A C28A C27A -169.4(11) . . . . ?
Cr1A N1A C28A C27A -40.6(12) . . . . ?
N4A C27A C28A N1A 57.7(14) . . . . ?
C28B N1B C14B C15B 174.9(11) . . . . ?
Cr1B N1B C14B C15B -62.3(14) . . . . ?
C28B N1B C14B C13B 56.5(18) . . . . ?
Cr1B N1B C14B C13B 179.3(12) . . . . ?
N1B C14B C15B C16B 81.9(16) . . . . ?
C13B C14B C15B C16B -160.2(12) . . . . ?
C19B N2B C16B C17B 47.1(16) . . . . ?
Cr1B N2B C16B C17B -87.2(13) . . . . ?
C19B N2B C16B C15B 172.3(12) . . . . ?
Cr1B N2B C16B C15B 38.1(15) . . . . ?
C19B N2B C16B C18B -72.5(16) . . . . ?
Cr1B N2B C16B C18B 153.2(12) . . . . ?
C14B C15B C16B N2B -64.5(15) . . . . ?
C14B C15B C16B C17B 61.4(14) . . . . ?
C14B C15B C16B C18B 179.3(13) . . . . ?
C16B N2B C19B C20B 176.1(12) . . . . ?
Cr1B N2B C19B C20B -42.7(14) . . . . ?
C22B N3B C20B C19B -172.0(11) . . . . ?
Cr1B N3B C20B C19B -42.2(13) . . . . ?
N2B C19B C20B N3B 58.3(15) . . . . ?
C20B N3B C22B C23B -177.4(12) . . . . ?
Cr1B N3B C22B C23B 57.7(13) . . . . ?
C20B N3B C22B C21B -54.3(17) . . . . ?
Cr1B N3B C22B C21B -179.1(12) . . . . ?
N3B C22B C23B C24B -76.9(14) . . . . ?
C21B C22B C23B C24B 160.1(12) . . . . ?
C22B C23B C24B N4B 67.9(14) . . . . ?
C22B C23B C24B C25B -55.1(15) . . . . ?
C22B C23B C24B C26B -174.4(11) . . . . ?
C27B N4B C24B C23B -174.5(12) . . . . ?
Cr1B N4B C24B C23B -43.2(13) . . . . ?
C27B N4B C24B C25B -50.8(17) . . . . ?
Cr1B N4B C24B C25B 80.5(15) . . . . ?
C27B N4B C24B C26B 69.7(16) . . . . ?
Cr1B N4B C24B C26B -159.1(11) . . . . ?
C24B N4B C27B C28B -178.6(11) . . . . ?
Cr1B N4B C27B C28B 43.3(14) . . . . ?
C14B N1B C28B C27B 168.4(13) . . . . ?
Cr1B N1B C28B C27B 42.2(13) . . . . ?
N4B C27B C28B N1B -59.4(16) . . . . ?
C28C N1C C14C C15C 173.9(18) . . . . ?
Cr1C N1C C14C C15C -59(2) . . . . ?
C28C N1C C14C C13C 56(3) . . . . ?
Cr1C N1C C14C C13C -177(2) . . . . ?
N1C C14C C15C C16C 79(2) . . . . ?
C13C C14C C15C C16C -161(2) . . . . ?
C19C N2C C16C C17C 50(3) . . . . ?
Cr1C N2C C16C C17C -88(2) . . . . ?
C19C N2C C16C C15C 176.9(19) . . . . ?
Cr1C N2C C16C C15C 39(2) . . . . ?
C19C N2C C16C C18C -69(2) . . . . ?
Cr1C N2C C16C C18C 153.3(18) . . . . ?
C14C C15C C16C N2C -67(2) . . . . ?
C14C C15C C16C C17C 60(2) . . . . ?
C14C C15C C16C C18C 176(2) . . . . ?
C16C N2C C19C C20C 174.5(19) . . . . ?
Cr1C N2C C19C C20C -40(2) . . . . ?
C22C N3C C20C C19C -166.5(18) . . . . ?
Cr1C N3C C20C C19C -36(2) . . . . ?
N2C C19C C20C N3C 53(3) . . . . ?
C20C N3C C22C C23C -175.9(19) . . . . ?
Cr1C N3C C22C C23C 56.0(17) . . . . ?
C20C N3C C22C C21C -52(3) . . . . ?
Cr1C N3C C22C C21C -179.8(18) . . . . ?
N3C C22C C23C C24C -78(2) . . . . ?
C21C C22C C23C C24C 161(2) . . . . ?
C22C C23C C24C N4C 65(2) . . . . ?
C22C C23C C24C C25C -56(3) . . . . ?
C22C C23C C24C C26C -175(2) . . . . ?
C27C N4C C24C C23C -175.6(17) . . . . ?
Cr1C N4C C24C C23C -36.7(18) . . . . ?
C27C N4C C24C C25C -53(2) . . . . ?
Cr1C N4C C24C C25C 86.2(19) . . . . ?
C27C N4C C24C C26C 67(2) . . . . ?
Cr1C N4C C24C C26C -153.8(16) . . . . ?
C24C N4C C27C C28C 179.9(14) . . . . ?
Cr1C N4C C27C C28C 36.7(19) . . . . ?
C14C N1C C28C C27C 176.1(19) . . . . ?
Cr1C N1C C28C C27C 43.0(19) . . . . ?
N4C C27C C28C N1C -55(2) . . . . ?
F3A C29A S1A O1A 61.4(8) . . . . ?
F1A C29A S1A O1A -62.0(8) . . . . ?
F2A C29A S1A O1A -176.7(8) . . . . ?
F3A C29A S1A O2A -163.0(7) . . . . ?
F1A C29A S1A O2A 73.6(9) . . . . ?
F2A C29A S1A O2A -41.1(7) . . . . ?
F3A C29A S1A O3A -53.3(8) . . . . ?
F1A C29A S1A O3A -176.8(8) . . . . ?
F2A C29A S1A O3A 68.5(8) . . . . ?
F3B C29B S1B O1B 69.5(10) . . . . ?
F1B C29B S1B O1B -53.8(9) . . . . ?
F2B C29B S1B O1B -168.5(9) . . . . ?
F3B C29B S1B O2B -66.0(11) . . . . ?
F1B C29B S1B O2B 170.7(8) . . . . ?
F2B C29B S1B O2B 55.9(10) . . . . ?
F3B C29B S1B O3B -175.6(10) . . . . ?
F1B C29B S1B O3B 61.1(9) . . . . ?
F2B C29B S1B O3B -53.6(9) . . . . ?
F3C C29C S1C O1C 138.7(11) . . . . ?
F1C C29C S1C O1C 15.4(11) . . . . ?
F2C C29C S1C O1C -99.4(10) . . . . ?
F3C C29C S1C O2C 3.0(12) . . . . ?
F1C C29C S1C O2C -120.3(11) . . . . ?
F2C C29C S1C O2C 124.9(11) . . . . ?
F3C C29C S1C O3C -106.6(11) . . . . ?
F1C C29C S1C O3C 130.1(12) . . . . ?
F2C C29C S1C O3C 15.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1AN O1 1.00 2.05 2.998(13) 156.5 2_665 yes
N2A H2AN Cl1A 1.00 2.75 3.599(8) 142.9 2_675 yes
N3B H3BN Cl1B 1.00 2.71 3.568(13) 144.6 2_675 yes
N1C^c H1CN^c O1B^c 1.00 2.22 3.10(2) 145.8 . yes
N3C^c H3CN^c Cl1C^c 1.00 2.26 3.24(2) 166.3 2_675 yes
N4C^c H4CN^c Cl1C^c 1.00 2.57 3.060(17) 110.4 . yes

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_AS022_0m
_database_code_depnum_ccdc_archive 'CCDC 2067385'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H43 Cl Cr N4, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C31 H46 Cl Cr F3 N5 O3 S'
_chemical_formula_weight         713.24

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   16.7207(8)
_cell_length_b                   12.2764(6)
_cell_length_c                   17.8968(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.330(2)
_cell_angle_gamma                90
_cell_volume                     3444.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9436
_cell_measurement_theta_min      2.8536
_cell_measurement_theta_max      33.1192

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            120892
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         33.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13147
_reflns_number_gt                9864
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The ethynylnapthalene ligand is disordered and is refined to occupy two positions. 
The two disordered moieties were restrained to have similar bond angles and lengths 
(SAME command). Uij components of their ADPs were restrained to be similar (SIMU command). 
Subject to these conditions the occupancy rates refined to be 0.576(3) and 0.424(3).

A hydrogen bond exists between O3 of the triflate counteranion and N1 of the
macrocyclic ligand. An OMIT command was used to remove a reflection with high
error.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.6362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13147
_refine_ls_number_parameters     529
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_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 0.32361(2) 0.26086(2) 0.23467(2) 0.01781(5) Uani 1 1 d . . . . .
Cl1 Cl 0.44276(2) 0.28380(3) 0.19337(2) 0.02396(7) Uani 1 1 d . . . . .
S1 S 0.68011(2) 0.24323(3) 0.47248(2) 0.02974(8) Uani 1 1 d . . . . .
F1 F 0.60533(8) 0.17539(13) 0.57049(7) 0.0624(4) Uani 1 1 d . . . . .
F2 F 0.74231(8) 0.16385(13) 0.61702(7) 0.0661(4) Uani 1 1 d . . . . .
F3 F 0.66817(12) 0.04986(12) 0.52912(11) 0.0845(5) Uani 1 1 d . . . . .
O1 O 0.68919(9) 0.34880(11) 0.50945(8) 0.0481(3) Uani 1 1 d . . . . .
O2 O 0.75485(8) 0.20467(13) 0.45813(8) 0.0466(3) Uani 1 1 d . . . . .
O3 O 0.60035(8) 0.22627(12) 0.40866(7) 0.0419(3) Uani 1 1 d . . . . .
N1 N 0.40442(7) 0.27630(9) 0.35225(6) 0.0212(2) Uani 1 1 d . . . . .
H1 H 0.4538(12) 0.2924(15) 0.3494(11) 0.027(4) Uiso 1 1 d . . . . .
N2 N 0.34139(7) 0.09326(9) 0.25628(6) 0.0212(2) Uani 1 1 d . . . . .
H2 H 0.2964(12) 0.0808(16) 0.2721(11) 0.033(5) Uiso 1 1 d . . . . .
N3 N 0.24164(7) 0.24439(9) 0.11783(6) 0.02096(19) Uani 1 1 d . . . . .
H3 H 0.1925(11) 0.2342(13) 0.1212(10) 0.021(4) Uiso 1 1 d . . . . .
N4 N 0.30553(8) 0.42808(9) 0.21456(6) 0.0228(2) Uani 1 1 d . . . . .
H4 H 0.3504(12) 0.4432(15) 0.2008(11) 0.030(5) Uiso 1 1 d . . . . .
N5 N -0.04816(12) 0.7158(2) 0.41473(12) 0.0704(6) Uani 1 1 d . . . . .
C1 C 0.22118(9) 0.24167(13) 0.27003(8) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.16884(16) 0.1952(3) 0.29513(15) 0.0236(5) Uani 0.576(3) 1 d D U P A 1
C3 C 0.10984(15) 0.1448(2) 0.32691(14) 0.0249(5) Uani 0.576(3) 1 d D U P A 1
C4 C 0.1245(3) 0.0389(3) 0.3525(3) 0.0401(7) Uani 0.576(3) 1 d D U P A 1
H4A H 0.166321 -0.002104 0.339931 0.048 Uiso 0.576(3) 1 calc R U P A 1
C5 C 0.0780(6) -0.0127(8) 0.3985(4) 0.0468(14) Uani 0.576(3) 1 d D U P A 1
H5 H 0.097255 -0.078109 0.427465 0.056 Uiso 0.576(3) 1 calc R U P A 1
C6 C 0.0071(3) 0.0371(4) 0.3975(2) 0.0506(9) Uani 0.576(3) 1 d D U P A 1
H6 H -0.032771 -0.002799 0.413648 0.061 Uiso 0.576(3) 1 calc R U P A 1
C7 C -0.0118(4) 0.1469(5) 0.3734(5) 0.0363(10) Uani 0.576(3) 1 d D U P A 1
C8 C 0.0399(2) 0.2024(3) 0.3363(2) 0.0278(7) Uani 0.576(3) 1 d D U P A 1
C9 C 0.0208(2) 0.3106(3) 0.3116(2) 0.0364(6) Uani 0.576(3) 1 d D U P A 1
H9 H 0.052681 0.345641 0.283793 0.044 Uiso 0.576(3) 1 calc R U P A 1
C10 C -0.0410(6) 0.3657(8) 0.3262(4) 0.0520(15) Uani 0.576(3) 1 d D U P A 1
H10 H -0.051220 0.439994 0.311140 0.062 Uiso 0.576(3) 1 calc R U P A 1
C11 C -0.0926(2) 0.3102(4) 0.3654(2) 0.0545(9) Uani 0.576(3) 1 d D U P A 1
H11 H -0.137136 0.348554 0.375447 0.065 Uiso 0.576(3) 1 calc R U P A 1
C12 C -0.07765(19) 0.2046(3) 0.3878(2) 0.0485(8) Uani 0.576(3) 1 d D U P A 1
H12 H -0.111791 0.169368 0.413273 0.058 Uiso 0.576(3) 1 calc R U P A 1
C2B C 0.1537(2) 0.2469(4) 0.2819(2) 0.0269(7) Uani 0.424(3) 1 d D U P A 2
C3B C 0.0770(2) 0.2535(3) 0.30191(19) 0.0296(7) Uani 0.424(3) 1 d D U P A 2
C4B C 0.0288(3) 0.3447(4) 0.2862(3) 0.0344(8) Uani 0.424(3) 1 d D U P A 2
H4B H 0.044761 0.404137 0.260428 0.041 Uiso 0.424(3) 1 calc R U P A 2
C5B C -0.0481(7) 0.3540(10) 0.3083(6) 0.0473(17) Uani 0.424(3) 1 d D U P A 2
H5B H -0.083302 0.416779 0.293706 0.057 Uiso 0.424(3) 1 calc R U P A 2
C6B C -0.0675(3) 0.2739(4) 0.3485(3) 0.0451(9) Uani 0.424(3) 1 d D U P A 2
H6B H -0.114933 0.281605 0.365741 0.054 Uiso 0.424(3) 1 calc R U P A 2
C7B C -0.0185(6) 0.1769(6) 0.3663(6) 0.0367(14) Uani 0.424(3) 1 d D U P A 2
C8B C 0.0545(3) 0.1654(4) 0.3414(3) 0.0294(9) Uani 0.424(3) 1 d D U P A 2
C9B C 0.1007(3) 0.0659(4) 0.3603(3) 0.0372(9) Uani 0.424(3) 1 d D U P A 2
H9B H 0.156091 0.062748 0.356837 0.045 Uiso 0.424(3) 1 calc R U P A 2
C10B C 0.0699(8) -0.0213(10) 0.3823(6) 0.0462(17) Uani 0.424(3) 1 d D U P A 2
H10B H 0.089100 -0.091849 0.374607 0.055 Uiso 0.424(3) 1 calc R U P A 2
C11B C 0.0043(3) -0.0073(5) 0.4195(3) 0.0494(11) Uani 0.424(3) 1 d D U P A 2
H11B H -0.006328 -0.062608 0.451935 0.059 Uiso 0.424(3) 1 calc R U P A 2
C12B C -0.0402(3) 0.0876(4) 0.4055(3) 0.0448(10) Uani 0.424(3) 1 d D U P A 2
H12B H -0.087698 0.094313 0.422768 0.054 Uiso 0.424(3) 1 calc R U P A 2
C13 C 0.41054(9) 0.16663(11) 0.38923(7) 0.0261(3) Uani 1 1 d . . . . .
H13A H 0.358953 0.151770 0.402712 0.031 Uiso 1 1 calc R U . . .
H13B H 0.460963 0.163080 0.438803 0.031 Uiso 1 1 calc R U . . .
C14 C 0.41858(9) 0.08319(11) 0.32966(8) 0.0264(3) Uani 1 1 d . . . . .
H14A H 0.470763 0.097076 0.316956 0.032 Uiso 1 1 calc R U . . .
H14B H 0.422196 0.008867 0.352076 0.032 Uiso 1 1 calc R U . . .
C15 C 0.33247(9) 0.01082(10) 0.19127(7) 0.0225(2) Uani 1 1 d . . . . .
C16 C 0.25586(9) 0.04399(11) 0.11742(8) 0.0240(2) Uani 1 1 d . . . . .
H16A H 0.245085 -0.016175 0.078317 0.029 Uiso 1 1 calc R U . . .
H16B H 0.205285 0.048985 0.133941 0.029 Uiso 1 1 calc R U . . .
C17 C 0.26078(8) 0.15012(11) 0.07373(7) 0.0220(2) Uani 1 1 d . . . . .
H17 H 0.320132 0.158454 0.073369 0.026 Uiso 1 1 calc R U . . .
C18 C 0.23829(10) 0.35281(12) 0.07988(8) 0.0275(3) Uani 1 1 d . . . . .
H18A H 0.188201 0.356987 0.030068 0.033 Uiso 1 1 calc R U . . .
H18B H 0.290396 0.364565 0.066608 0.033 Uiso 1 1 calc R U . . .
C19 C 0.23175(10) 0.43936(12) 0.13857(8) 0.0292(3) Uani 1 1 d . . . . .
H19A H 0.232004 0.512793 0.115795 0.035 Uiso 1 1 calc R U . . .
H19B H 0.177664 0.430338 0.148884 0.035 Uiso 1 1 calc R U . . .
C20 C 0.30859(9) 0.50772(11) 0.28003(8) 0.0261(3) Uani 1 1 d . . . . .
C21 C 0.38234(9) 0.47552(11) 0.35669(8) 0.0259(3) Uani 1 1 d . . . . .
H21A H 0.435592 0.477774 0.344289 0.031 Uiso 1 1 calc R U . . .
H21B H 0.387020 0.533261 0.396610 0.031 Uiso 1 1 calc R U . . .
C22 C 0.38065(9) 0.36598(11) 0.39722(7) 0.0236(2) Uani 1 1 d . . . . .
H22 H 0.321440 0.352591 0.396618 0.028 Uiso 1 1 calc R U . . .
C23 C 0.41420(9) 0.00251(12) 0.17232(8) 0.0264(3) Uani 1 1 d . . . . .
H23A H 0.404090 -0.042872 0.124867 0.040 Uiso 1 1 calc R U . . .
H23B H 0.459117 -0.030421 0.217554 0.040 Uiso 1 1 calc R U . . .
H23C H 0.432047 0.075476 0.162325 0.040 Uiso 1 1 calc R U . . .
C24 C 0.31291(11) -0.10043(12) 0.21984(9) 0.0319(3) Uani 1 1 d . . . . .
H24A H 0.302044 -0.153651 0.176622 0.048 Uiso 1 1 calc R U . . .
H24B H 0.262426 -0.094452 0.235472 0.048 Uiso 1 1 calc R U . . .
H24C H 0.361754 -0.124304 0.265676 0.048 Uiso 1 1 calc R U . . .
C25 C 0.19936(10) 0.14480(13) -0.01234(8) 0.0308(3) Uani 1 1 d . . . . .
H25A H 0.204296 0.211676 -0.040336 0.046 Uiso 1 1 calc R U . . .
H25B H 0.140803 0.137446 -0.012893 0.046 Uiso 1 1 calc R U . . .
H25C H 0.213589 0.081883 -0.039036 0.046 Uiso 1 1 calc R U . . .
C26 C 0.32881(13) 0.62121(13) 0.25546(10) 0.0390(4) Uani 1 1 d . . . . .
H26A H 0.382737 0.618719 0.245335 0.059 Uiso 1 1 calc R U . . .
H26B H 0.333738 0.673164 0.298412 0.059 Uiso 1 1 calc R U . . .
H26C H 0.282879 0.644260 0.206953 0.059 Uiso 1 1 calc R U . . .
C27 C 0.22414(10) 0.51160(14) 0.29516(9) 0.0347(3) Uani 1 1 d . . . . .
H27A H 0.180129 0.544204 0.249062 0.052 Uiso 1 1 calc R U . . .
H27B H 0.231054 0.555594 0.342692 0.052 Uiso 1 1 calc R U . . .
H27C H 0.207064 0.437492 0.303422 0.052 Uiso 1 1 calc R U . . .
C28 C 0.44124(10) 0.36962(13) 0.48388(8) 0.0316(3) Uani 1 1 d . . . . .
H28A H 0.499933 0.379078 0.485253 0.047 Uiso 1 1 calc R U . . .
H28B H 0.436834 0.301332 0.510553 0.047 Uiso 1 1 calc R U . . .
H28C H 0.425762 0.430763 0.511343 0.047 Uiso 1 1 calc R U . . .
C29 C 0.67343(13) 0.15328(17) 0.55050(11) 0.0451(4) Uani 1 1 d . . . . .
C30 C 0.08675(13) 0.6469(2) 0.39107(17) 0.0648(6) Uani 1 1 d . . . . .
H30A H 0.084912 0.567363 0.385989 0.097 Uiso 1 1 calc R U . . .
H30B H 0.137679 0.668311 0.435734 0.097 Uiso 1 1 calc R U . . .
H30C H 0.088720 0.679507 0.341757 0.097 Uiso 1 1 calc R U . . .
C31 C 0.01083(11) 0.68478(18) 0.40551(12) 0.0466(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.0353(14) . ?
Cr1 N3 2.0738(11) . ?
Cr1 N1 2.0770(11) . ?
Cr1 N4 2.0879(12) . ?
Cr1 N2 2.0956(11) . ?
Cr1 Cl1 2.3704(4) . ?
S1 O3 1.4381(12) . ?
S1 O1 1.4390(14) . ?
S1 O2 1.4403(13) . ?
S1 C29 1.8138(18) . ?
F1 C29 1.335(2) . ?
F2 C29 1.344(2) . ?
F3 C29 1.320(3) . ?
N1 C13 1.4880(17) . ?
N1 C22 1.4967(17) . ?
N1 H1 0.868(18) . ?
N2 C14 1.4927(17) . ?
N2 C15 1.5098(16) . ?
N2 H2 0.904(19) . ?
N3 C18 1.4864(17) . ?
N3 C17 1.4967(16) . ?
N3 H3 0.854(18) . ?
N4 C19 1.4916(18) . ?
N4 C20 1.5132(17) . ?
N4 H4 0.886(19) . ?
N5 C31 1.122(3) . ?
C1 C2B 1.221(4) . ?
C1 C2 1.251(3) . ?
C2 C3 1.438(3) . ?
C3 C4 1.372(4) . ?
C3 C8 1.426(4) . ?
C4 C5 1.459(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.327(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(7) . ?
C6 H6 0.9500 . ?
C7 C12 1.407(6) . ?
C7 C8 1.431(6) . ?
C8 C9 1.401(5) . ?
C9 C10 1.334(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.456(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C2B C3B 1.448(5) . ?
C3B C4B 1.351(6) . ?
C3B C8B 1.412(6) . ?
C4B C5B 1.474(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.325(13) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.419(9) . ?
C6B H6B 0.9500 . ?
C7B C12B 1.415(8) . ?
C7B C8B 1.444(9) . ?
C8B C9B 1.422(7) . ?
C9B C10B 1.308(14) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.476(14) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.358(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.5178(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C23 1.5215(19) . ?
C15 C24 1.5329(19) . ?
C15 C16 1.5419(18) . ?
C16 C17 1.5362(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C25 1.5273(18) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C27 1.528(2) . ?
C20 C26 1.534(2) . ?
C20 C21 1.544(2) . ?
C21 C22 1.5328(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.5304(19) . ?
C22 H22 1.0000 . ?
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 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.457(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C1 Cr1 N3 88.25(5) . . ?
C1 Cr1 N1 90.98(5) . . ?
N3 Cr1 N1 179.19(5) . . ?
C1 Cr1 N4 94.61(5) . . ?
N3 Cr1 N4 85.22(4) . . ?
N1 Cr1 N4 95.12(4) . . ?
C1 Cr1 N2 84.82(5) . . ?
N3 Cr1 N2 95.28(4) . . ?
N1 Cr1 N2 84.38(4) . . ?
N4 Cr1 N2 179.23(4) . . ?
C1 Cr1 Cl1 179.81(5) . . ?
N3 Cr1 Cl1 91.71(3) . . ?
N1 Cr1 Cl1 89.06(3) . . ?
N4 Cr1 Cl1 85.20(3) . . ?
N2 Cr1 Cl1 95.36(3) . . ?
O3 S1 O1 114.59(9) . . ?
O3 S1 O2 115.69(8) . . ?
O1 S1 O2 114.74(9) . . ?
O3 S1 C29 103.60(9) . . ?
O1 S1 C29 102.66(9) . . ?
O2 S1 C29 103.08(9) . . ?
C13 N1 C22 114.61(10) . . ?
C13 N1 Cr1 106.74(8) . . ?
C22 N1 Cr1 114.28(8) . . ?
C13 N1 H1 108.2(12) . . ?
C22 N1 H1 107.4(12) . . ?
Cr1 N1 H1 105.0(12) . . ?
C14 N2 C15 116.50(10) . . ?
C14 N2 Cr1 105.52(8) . . ?
C15 N2 Cr1 123.11(8) . . ?
C14 N2 H2 105.6(12) . . ?
C15 N2 H2 105.0(12) . . ?
Cr1 N2 H2 98.3(12) . . ?
C18 N3 C17 115.63(10) . . ?
C18 N3 Cr1 106.27(8) . . ?
C17 N3 Cr1 114.81(8) . . ?
C18 N3 H3 106.2(11) . . ?
C17 N3 H3 108.2(11) . . ?
Cr1 N3 H3 105.0(12) . . ?
C19 N4 C20 116.15(11) . . ?
C19 N4 Cr1 105.83(8) . . ?
C20 N4 Cr1 122.54(8) . . ?
C19 N4 H4 103.8(12) . . ?
C20 N4 H4 106.0(12) . . ?
Cr1 N4 H4 99.7(12) . . ?
C2B C1 Cr1 167.7(2) . . ?
C2 C1 Cr1 158.96(18) . . ?
C1 C2 C3 177.5(2) . . ?
C4 C3 C8 119.3(3) . . ?
C4 C3 C2 118.2(3) . . ?
C8 C3 C2 122.5(3) . . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 116.2(7) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C7 123.0(5) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C12 C7 C6 122.0(5) . . ?
C12 C7 C8 118.8(4) . . ?
C6 C7 C8 119.1(5) . . ?
C9 C8 C3 122.6(3) . . ?
C9 C8 C7 119.3(4) . . ?
C3 C8 C7 118.1(4) . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.1(8) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C1 C2B C3B 176.0(3) . . ?
C4B C3B C8B 119.6(4) . . ?
C4B C3B C2B 120.7(4) . . ?
C8B C3B C2B 119.6(4) . . ?
C3B C4B C5B 121.4(6) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C6B C5B C4B 119.3(9) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C7B 120.9(7) . . ?
C5B C6B H6B 119.5 . . ?
C7B C6B H6B 119.5 . . ?
C12B C7B C6B 122.3(6) . . ?
C12B C7B C8B 117.9(6) . . ?
C6B C7B C8B 119.8(6) . . ?
C3B C8B C9B 124.0(4) . . ?
C3B C8B C7B 118.8(5) . . ?
C9B C8B C7B 117.2(5) . . ?
C10B C9B C8B 122.5(7) . . ?
C10B C9B H9B 118.8 . . ?
C8B C9B H9B 118.8 . . ?
C9B C10B C11B 118.2(10) . . ?
C9B C10B H10B 120.9 . . ?
C11B C10B H10B 120.9 . . ?
C12B C11B C10B 117.6(7) . . ?
C12B C11B H11B 121.2 . . ?
C10B C11B H11B 121.2 . . ?
C11B C12B C7B 122.4(5) . . ?
C11B C12B H12B 118.8 . . ?
C7B C12B H12B 118.8 . . ?
N1 C13 C14 107.91(10) . . ?
N1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C13 107.55(11) . . ?
N2 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N2 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N2 C15 C23 111.15(11) . . ?
N2 C15 C24 108.39(10) . . ?
C23 C15 C24 109.08(11) . . ?
N2 C15 C16 108.28(10) . . ?
C23 C15 C16 111.70(10) . . ?
C24 C15 C16 108.13(11) . . ?
C17 C16 C15 119.00(11) . . ?
C17 C16 H16A 107.6 . . ?
C15 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C15 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
N3 C17 C25 111.89(11) . . ?
N3 C17 C16 109.17(10) . . ?
C25 C17 C16 109.94(11) . . ?
N3 C17 H17 108.6 . . ?
C25 C17 H17 108.6 . . ?
C16 C17 H17 108.6 . . ?
N3 C18 C19 108.04(11) . . ?
N3 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N4 C19 C18 109.20(11) . . ?
N4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N4 C20 C27 111.88(12) . . ?
N4 C20 C26 108.46(11) . . ?
C27 C20 C26 109.38(13) . . ?
N4 C20 C21 108.93(11) . . ?
C27 C20 C21 110.64(12) . . ?
C26 C20 C21 107.44(12) . . ?
C22 C21 C20 120.32(11) . . ?
C22 C21 H21A 107.2 . . ?
C20 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
C20 C21 H21B 107.2 . . ?
H21A C21 H21B 106.9 . . ?
N1 C22 C28 111.13(11) . . ?
N1 C22 C21 109.81(10) . . ?
C28 C22 C21 109.85(11) . . ?
N1 C22 H22 108.7 . . ?
C28 C22 H22 108.7 . . ?
C21 C22 H22 108.7 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C29 F1 107.22(18) . . ?
F3 C29 F2 107.45(17) . . ?
F1 C29 F2 106.93(16) . . ?
F3 C29 S1 112.22(14) . . ?
F1 C29 S1 111.65(13) . . ?
F2 C29 S1 111.10(14) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C30 178.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -8.2(6) . . . . ?
C2 C3 C4 C5 168.7(4) . . . . ?
C3 C4 C5 C6 16.3(8) . . . . ?
C4 C5 C6 C7 -17.1(9) . . . . ?
C5 C6 C7 C12 -166.8(6) . . . . ?
C5 C6 C7 C8 10.5(10) . . . . ?
C4 C3 C8 C9 180.0(3) . . . . ?
C2 C3 C8 C9 3.2(5) . . . . ?
C4 C3 C8 C7 0.9(6) . . . . ?
C2 C3 C8 C7 -175.9(4) . . . . ?
C12 C7 C8 C9 -3.3(9) . . . . ?
C6 C7 C8 C9 179.3(5) . . . . ?
C12 C7 C8 C3 175.9(4) . . . . ?
C6 C7 C8 C3 -1.5(9) . . . . ?
C3 C8 C9 C10 -174.9(4) . . . . ?
C7 C8 C9 C10 4.2(7) . . . . ?
C8 C9 C10 C11 -2.9(7) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C7 0.1(7) . . . . ?
C6 C7 C12 C11 178.5(5) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
C8B C3B C4B C5B -1.0(7) . . . . ?
C2B C3B C4B C5B -178.2(5) . . . . ?
C3B C4B C5B C6B 4.1(10) . . . . ?
C4B C5B C6B C7B -3.9(11) . . . . ?
C5B C6B C7B C12B -176.6(8) . . . . ?
C5B C6B C7B C8B 0.9(13) . . . . ?
C4B C3B C8B C9B 179.7(5) . . . . ?
C2B C3B C8B C9B -3.0(7) . . . . ?
C4B C3B C8B C7B -2.0(8) . . . . ?
C2B C3B C8B C7B 175.3(6) . . . . ?
C12B C7B C8B C3B 179.8(6) . . . . ?
C6B C7B C8B C3B 2.2(12) . . . . ?
C12B C7B C8B C9B -1.8(12) . . . . ?
C6B C7B C8B C9B -179.5(7) . . . . ?
C3B C8B C9B C10B -166.2(7) . . . . ?
C7B C8B C9B C10B 15.5(11) . . . . ?
C8B C9B C10B C11B -25.1(12) . . . . ?
C9B C10B C11B C12B 21.3(11) . . . . ?
C10B C11B C12B C7B -8.5(10) . . . . ?
C6B C7B C12B C11B 176.9(7) . . . . ?
C8B C7B C12B C11B -0.6(12) . . . . ?
C22 N1 C13 C14 169.65(11) . . . . ?
Cr1 N1 C13 C14 42.05(12) . . . . ?
C15 N2 C14 C13 -174.98(11) . . . . ?
Cr1 N2 C14 C13 44.49(12) . . . . ?
N1 C13 C14 N2 -59.25(14) . . . . ?
C14 N2 C15 C23 -49.74(14) . . . . ?
Cr1 N2 C15 C23 83.27(12) . . . . ?
C14 N2 C15 C24 70.13(15) . . . . ?
Cr1 N2 C15 C24 -156.86(10) . . . . ?
C14 N2 C15 C16 -172.79(11) . . . . ?
Cr1 N2 C15 C16 -39.78(13) . . . . ?
N2 C15 C16 C17 66.07(14) . . . . ?
C23 C15 C16 C17 -56.64(15) . . . . ?
C24 C15 C16 C17 -176.68(11) . . . . ?
C18 N3 C17 C25 -54.21(15) . . . . ?
Cr1 N3 C17 C25 -178.55(9) . . . . ?
C18 N3 C17 C16 -176.13(11) . . . . ?
Cr1 N3 C17 C16 59.53(12) . . . . ?
C15 C16 C17 N3 -80.19(14) . . . . ?
C15 C16 C17 C25 156.72(12) . . . . ?
C17 N3 C18 C19 -171.54(11) . . . . ?
Cr1 N3 C18 C19 -42.87(13) . . . . ?
C20 N4 C19 C18 -179.55(12) . . . . ?
Cr1 N4 C19 C18 -39.91(13) . . . . ?
N3 C18 C19 N4 56.98(15) . . . . ?
C19 N4 C20 C27 50.66(16) . . . . ?
Cr1 N4 C20 C27 -81.69(13) . . . . ?
C19 N4 C20 C26 -70.07(16) . . . . ?
Cr1 N4 C20 C26 157.58(10) . . . . ?
C19 N4 C20 C21 173.29(11) . . . . ?
Cr1 N4 C20 C21 40.93(14) . . . . ?
N4 C20 C21 C22 -63.42(15) . . . . ?
C27 C20 C21 C22 59.95(16) . . . . ?
C26 C20 C21 C22 179.29(12) . . . . ?
C13 N1 C22 C28 54.41(15) . . . . ?
Cr1 N1 C22 C28 178.06(9) . . . . ?
C13 N1 C22 C21 176.14(11) . . . . ?
Cr1 N1 C22 C21 -60.20(12) . . . . ?
C20 C21 C22 N1 77.10(15) . . . . ?
C20 C21 C22 C28 -160.40(12) . . . . ?
O3 S1 C29 F3 63.01(17) . . . . ?
O1 S1 C29 F3 -177.44(15) . . . . ?
O2 S1 C29 F3 -57.93(17) . . . . ?
O3 S1 C29 F1 -57.40(17) . . . . ?
O1 S1 C29 F1 62.15(16) . . . . ?
O2 S1 C29 F1 -178.34(14) . . . . ?
O3 S1 C29 F2 -176.68(14) . . . . ?
O1 S1 C29 F2 -57.13(16) . . . . ?
O2 S1 C29 F2 62.38(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3 0.868(18) 2.446(18) 3.1355(17) 136.8(16) . yes

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_AS021_0m
_database_code_depnum_ccdc_archive 'CCDC 2067389'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Cl4 Cr N4, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C35 H45 Cl4 Cr F3 N5 O3 S'
_chemical_formula_weight         866.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   9.838(2)
_cell_length_b                   13.224(4)
_cell_length_c                   17.386(4)
_cell_angle_alpha                93.298(16)
_cell_angle_beta                 105.918(16)
_cell_angle_gamma                107.430(16)
_cell_volume                     2051.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9506
_cell_measurement_theta_min      2.3276
_cell_measurement_theta_max      33.1823

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            82835
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15551
_reflns_number_gt                13387
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
An OMIT command was used to omit reflections with error above 10.

HTAB indicated hydrogen bonding between N1 of the macrocycle and O2 of the triflate counteranion.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+1.0710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15551
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.500000 0.500000 0.500000 0.01650(5) Uani 1 2 d S . P . .
Cr2 Cr 0.000000 0.000000 0.000000 0.01429(5) Uani 1 2 d S . P . .
Cl1 Cl -0.10081(4) 0.71406(3) 0.20206(2) 0.03704(8) Uani 1 1 d . . . . .
Cl2 Cl 0.30016(6) 1.04856(3) 0.41941(4) 0.05778(15) Uani 1 1 d . . . . .
Cl3 Cl -0.21588(8) 0.18482(6) 0.39442(4) 0.0807(2) Uani 1 1 d . . . . .
Cl4 Cl -0.53486(5) -0.22521(4) 0.26665(3) 0.04916(12) Uani 1 1 d . . . . .
S1 S 0.06518(4) 0.39430(3) 0.18808(2) 0.03172(8) Uani 1 1 d . . . . .
F1 F -0.14726(16) 0.46882(12) 0.20074(14) 0.0831(6) Uani 1 1 d . . . . .
F2 F -0.22463(18) 0.30787(14) 0.13753(15) 0.0980(7) Uani 1 1 d . . . . .
F3 F -0.1326(3) 0.33872(19) 0.26505(15) 0.1081(8) Uani 1 1 d . . . . .
O1 O 0.06908(18) 0.28600(11) 0.18378(10) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.16539(16) 0.46569(12) 0.26009(8) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.0589(2) 0.43990(14) 0.11483(9) 0.0579(4) Uani 1 1 d . . . . .
N1 N 0.43811(13) 0.43727(9) 0.37817(6) 0.02215(18) Uani 1 1 d . . . . .
N2 N 0.32323(13) 0.36705(9) 0.50413(7) 0.0262(2) Uani 1 1 d . . . . .
N3 N 0.22965(11) 0.08056(8) 0.05263(6) 0.01938(17) Uani 1 1 d . . . . .
N4 N 0.01803(11) -0.15260(8) -0.00151(6) 0.01950(17) Uani 1 1 d . . . . .
N5 N 0.5344(2) 0.6952(2) 0.03349(16) 0.0701(6) Uani 1 1 d . . . . .
C1 C 0.37232(15) 0.59885(10) 0.46579(8) 0.0242(2) Uani 1 1 d . . . . .
C2 C 0.31591(15) 0.66326(11) 0.43493(8) 0.0250(2) Uani 1 1 d . . . . .
C3 C 0.24583(14) 0.73499(10) 0.39449(7) 0.0226(2) Uani 1 1 d . . . . .
C4 C 0.12391(15) 0.69483(11) 0.32438(8) 0.0242(2) Uani 1 1 d . . . . .
H4A H 0.087049 0.620609 0.303174 0.029 Uiso 1 1 calc R U . . .
C5 C 0.05733(15) 0.76487(11) 0.28611(8) 0.0255(2) Uani 1 1 d . . . . .
C6 C 0.10906(16) 0.87394(11) 0.31380(9) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.062677 0.920855 0.286541 0.035 Uiso 1 1 calc R U . . .
C7 C 0.23123(17) 0.91172(11) 0.38288(9) 0.0298(3) Uani 1 1 d . . . . .
C8 C 0.30078(16) 0.84518(11) 0.42422(8) 0.0268(2) Uani 1 1 d . . . . .
H8 H 0.383973 0.873601 0.471731 0.032 Uiso 1 1 calc R U . . .
C9 C 0.23479(17) 0.32202(13) 0.41833(10) 0.0332(3) Uani 1 1 d . . . . .
H9A H 0.169987 0.364863 0.396477 0.040 Uiso 1 1 calc R U . . .
H9AB H 0.170104 0.247273 0.414736 0.040 Uiso 1 1 calc R U . . .
C10 C 0.34134(18) 0.32469(12) 0.36986(9) 0.0322(3) Uani 1 1 d . . . . .
H10A H 0.403348 0.279423 0.390183 0.039 Uiso 1 1 calc R U . . .
H10B H 0.284588 0.296552 0.312223 0.039 Uiso 1 1 calc R U . . .
C11 C 0.56423(18) 0.45174(14) 0.34296(9) 0.0317(3) Uani 1 1 d . . . . .
H11 H 0.632316 0.413872 0.372093 0.038 Uiso 1 1 calc R U . . .
C12 C 0.65273(19) 0.57258(14) 0.35423(9) 0.0350(3) Uani 1 1 d . . . . .
H12A H 0.709093 0.582462 0.314455 0.042 Uiso 1 1 calc R U . . .
H12B H 0.578695 0.610472 0.338905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.76395(17) 0.63089(12) 0.43717(10) 0.0315(3) Uani 1 1 d . . . . .
C14 C 0.5049(2) 0.40545(19) 0.25279(11) 0.0498(5) Uani 1 1 d . . . . .
H14A H 0.435551 0.440682 0.224200 0.075 Uiso 1 1 calc R U . . .
H14B H 0.452384 0.328229 0.246037 0.075 Uiso 1 1 calc R U . . .
H14C H 0.588743 0.417835 0.230455 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8404(2) 0.74748(15) 0.42755(14) 0.0453(4) Uani 1 1 d . . . . .
H15A H 0.890051 0.747685 0.385783 0.068 Uiso 1 1 calc R U . . .
H15B H 0.914672 0.785784 0.479085 0.068 Uiso 1 1 calc R U . . .
H15C H 0.764967 0.783105 0.411672 0.068 Uiso 1 1 calc R U . . .
C16 C 0.88215(18) 0.57688(14) 0.46708(12) 0.0380(3) Uani 1 1 d . . . . .
H16A H 0.834962 0.506511 0.480427 0.057 Uiso 1 1 calc R U . . .
H16B H 0.959844 0.621664 0.515421 0.057 Uiso 1 1 calc R U . . .
H16C H 0.927354 0.567873 0.424560 0.057 Uiso 1 1 calc R U . . .
C17 C -0.05222(13) -0.00516(9) 0.10773(7) 0.01945(19) Uani 1 1 d . . . . .
C18 C -0.11591(13) -0.00781(10) 0.15922(7) 0.0217(2) Uani 1 1 d . . . . .
C19 C -0.19562(14) -0.01282(11) 0.21740(7) 0.0238(2) Uani 1 1 d . . . . .
C20 C -0.16394(16) 0.07751(14) 0.27398(8) 0.0327(3) Uani 1 1 d . . . . .
H20 H -0.086331 0.141926 0.275940 0.039 Uiso 1 1 calc R U . . .
C21 C -0.24783(19) 0.07127(18) 0.32707(9) 0.0419(4) Uani 1 1 d . . . . .
C22 C -0.36046(18) -0.02170(17) 0.32685(9) 0.0399(4) Uani 1 1 d . . . . .
H22 H -0.415677 -0.024934 0.364246 0.048 Uiso 1 1 calc R U . . .
C23 C -0.38974(16) -0.10964(14) 0.27031(9) 0.0329(3) Uani 1 1 d . . . . .
C24 C -0.30978(15) -0.10741(12) 0.21541(8) 0.0278(2) Uani 1 1 d . . . . .
H24 H -0.332215 -0.168986 0.177215 0.033 Uiso 1 1 calc R U . . .
C25 C 0.13633(14) 0.22759(10) 0.01530(8) 0.0237(2) Uani 1 1 d . . . . .
H25A H 0.141952 0.301702 0.032775 0.028 Uiso 1 1 calc R U . . .
H25B H 0.163533 0.226116 -0.035421 0.028 Uiso 1 1 calc R U . . .
C26 C 0.24321(14) 0.19246(10) 0.08037(8) 0.0237(2) Uani 1 1 d . . . . .
H26A H 0.347177 0.240319 0.090159 0.028 Uiso 1 1 calc R U . . .
H26B H 0.218084 0.196328 0.131601 0.028 Uiso 1 1 calc R U . . .
C27 C 0.32935(13) 0.03193(11) 0.10949(8) 0.0235(2) Uani 1 1 d . . . . .
C28 C 0.28716(14) -0.08708(11) 0.07431(9) 0.0264(2) Uani 1 1 d . . . . .
H28A H 0.295025 -0.089696 0.018714 0.032 Uiso 1 1 calc R U . . .
H28B H 0.364061 -0.114844 0.106647 0.032 Uiso 1 1 calc R U . . .
C29 C 0.13364(14) -0.16525(10) 0.07000(8) 0.0230(2) Uani 1 1 d . . . . .
H29 H 0.109336 -0.146930 0.120123 0.028 Uiso 1 1 calc R U . . .
C30 C 0.31478(16) 0.04379(12) 0.19452(8) 0.0281(2) Uani 1 1 d . . . . .
H30A H 0.208652 0.022243 0.191077 0.042 Uiso 1 1 calc R U . . .
H30B H 0.364393 0.118735 0.220299 0.042 Uiso 1 1 calc R U . . .
H30C H 0.361951 -0.001992 0.226735 0.042 Uiso 1 1 calc R U . . .
C31 C 0.49236(15) 0.08885(14) 0.11262(11) 0.0360(3) Uani 1 1 d . . . . .
H31A H 0.500993 0.082776 0.057839 0.054 Uiso 1 1 calc R U . . .
H31B H 0.557855 0.055312 0.147052 0.054 Uiso 1 1 calc R U . . .
H31C H 0.522097 0.164731 0.134967 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1379(2) -0.28003(12) 0.06592(10) 0.0364(3) Uani 1 1 d . . . . .
H32A H 0.039945 -0.329419 0.064146 0.055 Uiso 1 1 calc R U . . .
H32B H 0.214385 -0.285342 0.113865 0.055 Uiso 1 1 calc R U . . .
H32C H 0.162077 -0.298905 0.017124 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1186(2) 0.37702(17) 0.19886(18) 0.0564(6) Uani 1 1 d . . . . .
C34 C 0.3041(3) 0.52673(18) 0.0167(2) 0.0753(9) Uani 1 1 d . . . . .
H34A H 0.280282 0.521256 0.067823 0.113 Uiso 1 1 calc R U . . .
H34B H 0.326055 0.462547 0.000694 0.113 Uiso 1 1 calc R U . . .
H34C H 0.218494 0.532757 -0.025367 0.113 Uiso 1 1 calc R U . . .
C35 C 0.4342(3) 0.62134(19) 0.02725(16) 0.0537(5) Uani 1 1 d . . . . .
H1 H 0.387(2) 0.4683(16) 0.3534(12) 0.029(5) Uiso 1 1 d . . . . .
H2 H 0.379(2) 0.3251(16) 0.5196(12) 0.031(5) Uiso 1 1 d . . . . .
H3 H 0.260(2) 0.0821(16) 0.0087(12) 0.030(5) Uiso 1 1 d . . . . .
H4 H 0.039(2) -0.1638(15) -0.0455(12) 0.025(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.0745(13) 2_666 ?
Cr1 C1 2.0745(13) . ?
Cr1 N1 2.0815(12) 2_666 ?
Cr1 N1 2.0815(12) . ?
Cr1 N2 2.0910(13) . ?
Cr1 N2 2.0910(13) 2_666 ?
Cr2 C17 2.0731(12) 2 ?
Cr2 C17 2.0732(12) . ?
Cr2 N4 2.0774(11) . ?
Cr2 N4 2.0774(11) 2 ?
Cr2 N3 2.0949(11) 2 ?
Cr2 N3 2.0949(11) . ?
Cl1 C5 1.7381(15) . ?
Cl2 C7 1.7420(16) . ?
Cl3 C21 1.743(2) . ?
Cl4 C23 1.7349(17) . ?
S1 O3 1.4342(15) . ?
S1 O2 1.4353(13) . ?
S1 O1 1.4423(14) . ?
S1 C33 1.816(2) . ?
F1 C33 1.327(3) . ?
F2 C33 1.330(3) . ?
F3 C33 1.308(3) . ?
N1 C10 1.4814(19) . ?
N1 C11 1.4962(18) . ?
N1 H1 0.80(2) . ?
N2 C9 1.487(2) . ?
N2 C13 1.5062(19) 2_666 ?
N2 H2 0.89(2) . ?
N3 C26 1.4848(17) . ?
N3 C27 1.5073(16) . ?
N3 H3 0.89(2) . ?
N4 C25 1.4892(17) 2 ?
N4 C29 1.4931(16) . ?
N4 H4 0.861(19) . ?
N5 C35 1.136(3) . ?
C1 C2 1.2223(16) . ?
C2 C3 1.4394(16) . ?
C3 C4 1.3959(19) . ?
C3 C8 1.4039(19) . ?
C4 C5 1.3874(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(2) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3867(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.509(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.532(2) . ?
C11 C12 1.545(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.540(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.530(2) . ?
C13 C15 1.541(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.2220(16) . ?
C18 C19 1.4332(16) . ?
C19 C24 1.400(2) . ?
C19 C20 1.402(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.3898(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.5172(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.5276(19) . ?
C27 C31 1.5380(19) . ?
C27 C28 1.543(2) . ?
C28 C29 1.5326(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.5292(19) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.457(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C1 Cr1 C1 180.00(6) 2_666 . ?
C1 Cr1 N1 87.77(5) 2_666 2_666 ?
C1 Cr1 N1 92.23(5) . 2_666 ?
C1 Cr1 N1 92.23(5) 2_666 . ?
C1 Cr1 N1 87.77(5) . . ?
N1 Cr1 N1 180.0 2_666 . ?
C1 Cr1 N2 83.89(5) 2_666 . ?
C1 Cr1 N2 96.11(5) . . ?
N1 Cr1 N2 95.32(5) 2_666 . ?
N1 Cr1 N2 84.68(5) . . ?
C1 Cr1 N2 96.11(5) 2_666 2_666 ?
C1 Cr1 N2 83.89(5) . 2_666 ?
N1 Cr1 N2 84.68(5) 2_666 2_666 ?
N1 Cr1 N2 95.32(5) . 2_666 ?
N2 Cr1 N2 180.00(6) . 2_666 ?
C17 Cr2 C17 180.00(6) 2 . ?
C17 Cr2 N4 87.51(5) 2 . ?
C17 Cr2 N4 92.49(5) . . ?
C17 Cr2 N4 92.49(5) 2 2 ?
C17 Cr2 N4 87.51(5) . 2 ?
N4 Cr2 N4 180.0 . 2 ?
C17 Cr2 N3 95.98(5) 2 2 ?
C17 Cr2 N3 84.02(5) . 2 ?
N4 Cr2 N3 84.93(4) . 2 ?
N4 Cr2 N3 95.07(4) 2 2 ?
C17 Cr2 N3 84.02(5) 2 . ?
C17 Cr2 N3 95.98(5) . . ?
N4 Cr2 N3 95.07(4) . . ?
N4 Cr2 N3 84.93(4) 2 . ?
N3 Cr2 N3 180.0 2 . ?
O3 S1 O2 114.56(10) . . ?
O3 S1 O1 115.63(10) . . ?
O2 S1 O1 115.20(9) . . ?
O3 S1 C33 103.17(12) . . ?
O2 S1 C33 103.49(11) . . ?
O1 S1 C33 102.20(10) . . ?
C10 N1 C11 114.84(11) . . ?
C10 N1 Cr1 105.95(8) . . ?
C11 N1 Cr1 115.45(9) . . ?
C10 N1 H1 106.8(15) . . ?
C11 N1 H1 106.0(15) . . ?
Cr1 N1 H1 107.3(14) . . ?
C9 N2 C13 116.75(12) . 2_666 ?
C9 N2 Cr1 105.70(9) . . ?
C13 N2 Cr1 122.37(9) 2_666 . ?
C9 N2 H2 105.0(13) . . ?
C13 N2 H2 107.9(13) 2_666 . ?
Cr1 N2 H2 95.9(13) . . ?
C26 N3 C27 116.12(10) . . ?
C26 N3 Cr2 105.58(7) . . ?
C27 N3 Cr2 121.98(8) . . ?
C26 N3 H3 106.6(13) . . ?
C27 N3 H3 104.0(13) . . ?
Cr2 N3 H3 100.4(13) . . ?
C25 N4 C29 114.90(10) 2 . ?
C25 N4 Cr2 105.83(7) 2 . ?
C29 N4 Cr2 114.67(8) . . ?
C25 N4 H4 105.4(13) 2 . ?
C29 N4 H4 110.9(13) . . ?
Cr2 N4 H4 104.1(13) . . ?
C2 C1 Cr1 166.12(12) . . ?
C1 C2 C3 176.84(14) . . ?
C4 C3 C8 119.81(11) . . ?
C4 C3 C2 119.66(12) . . ?
C8 C3 C2 120.52(12) . . ?
C5 C4 C3 119.03(12) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C6 C5 C4 122.54(13) . . ?
C6 C5 Cl1 118.29(10) . . ?
C4 C5 Cl1 119.14(11) . . ?
C7 C6 C5 117.17(12) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 122.75(13) . . ?
C6 C7 Cl2 118.56(10) . . ?
C8 C7 Cl2 118.69(12) . . ?
C7 C8 C3 118.69(13) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
N2 C9 C10 108.77(12) . . ?
N2 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N2 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N1 C10 C9 108.30(12) . . ?
N1 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 C14 110.70(14) . . ?
N1 C11 C12 109.09(12) . . ?
C14 C11 C12 109.70(14) . . ?
N1 C11 H11 109.1 . . ?
C14 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C13 C12 C11 120.23(12) . . ?
C13 C12 H12A 107.3 . . ?
C11 C12 H12A 107.3 . . ?
C13 C12 H12B 107.3 . . ?
C11 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
N2 C13 C16 111.40(12) 2_666 . ?
N2 C13 C12 108.31(12) 2_666 . ?
C16 C13 C12 111.33(14) . . ?
N2 C13 C15 108.16(13) 2_666 . ?
C16 C13 C15 109.76(14) . . ?
C12 C13 C15 107.76(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Cr2 164.23(10) . . ?
C17 C18 C19 177.94(14) . . ?
C24 C19 C20 119.98(12) . . ?
C24 C19 C18 119.55(13) . . ?
C20 C19 C18 120.43(13) . . ?
C21 C20 C19 118.90(15) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 122.25(17) . . ?
C22 C21 Cl3 118.30(12) . . ?
C20 C21 Cl3 119.41(15) . . ?
C23 C22 C21 117.71(13) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 122.33(15) . . ?
C22 C23 Cl4 118.39(11) . . ?
C24 C23 Cl4 119.26(14) . . ?
C23 C24 C19 118.82(14) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
N4 C25 C26 108.26(10) 2 . ?
N4 C25 H25A 110.0 2 . ?
C26 C25 H25A 110.0 . . ?
N4 C25 H25B 110.0 2 . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N3 C26 C25 108.45(10) . . ?
N3 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N3 C27 C30 111.22(10) . . ?
N3 C27 C31 108.62(11) . . ?
C30 C27 C31 109.57(12) . . ?
N3 C27 C28 108.20(10) . . ?
C30 C27 C28 111.29(11) . . ?
C31 C27 C28 107.84(11) . . ?
C29 C28 C27 119.20(10) . . ?
C29 C28 H28A 107.5 . . ?
C27 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
N4 C29 C32 111.81(11) . . ?
N4 C29 C28 109.13(10) . . ?
C32 C29 C28 109.91(11) . . ?
N4 C29 H29 108.6 . . ?
C32 C29 H29 108.6 . . ?
C28 C29 H29 108.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 C33 F1 107.4(2) . . ?
F3 C33 F2 106.6(2) . . ?
F1 C33 F2 108.0(2) . . ?
F3 C33 S1 112.13(18) . . ?
F1 C33 S1 111.81(15) . . ?
F2 C33 S1 110.59(19) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C34 178.3(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.80(2) 2.32(2) 3.0373(18) 150.2(19) . yes

_refine_diff_density_max         1.131
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_AS019_0m
_database_code_depnum_ccdc_archive 'CCDC 2067388'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.3(C40 H62 Cr N4), (C F3 O3 S)'
_chemical_formula_sum            'C41 H62 Cr F3 N4 O3 S'
_chemical_formula_weight         800.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3929(15)
_cell_length_b                   13.5965(12)
_cell_length_c                   22.0346(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.307(6)
_cell_angle_gamma                90
_cell_volume                     4352.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4760
_cell_measurement_theta_min      3.0815
_cell_measurement_theta_max      67.3005

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.042
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1433
_exptl_absorpt_correction_T_max  0.3299
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            25637
_diffrn_reflns_av_unetI/netI     0.1501
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         81.028
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8907
_reflns_number_gt                4209
_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       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1005 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;       
One tert-butyl alkynyl substituent in the structure is ca. 1:1 
disordered. The substituent is disordered by a rotation of the 
tert-butyl group and an upwards bend of the phenylene ring. 

The two parts of the disordered ligand were restrained to have 
similar bond angles and lengths as observed in the non-disordered 
ligand (SAME command). Uij components of their ADPs were restrained 
to be similar (SIMU command). The atoms C3 and C3B were 
constrained to have identical positions (EXYZ) and same anisotropic 
displacement parameters (EADP). Subject to these conditions the 
occupancy ratio refined to 0.546(7) to 0.454(7).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8907
_refine_ls_number_parameters     575
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.909
_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
C1 C 0.8232(3) 0.2388(3) 0.3002(3) 0.0592(11) Uani 1 1 d . . . . .
C2 C 0.8421(3) 0.2195(3) 0.2544(3) 0.0597(11) Uani 1 1 d . . . . .
C3 C 0.8707(3) 0.2082(3) 0.1986(3) 0.0643(11) Uani 0.551(7) 1 d D U P A 1
C4 C 0.9637(7) 0.1892(9) 0.2045(6) 0.074(2) Uani 0.551(7) 1 d D U P A 1
H4 H 1.006709 0.174283 0.245529 0.089 Uiso 0.551(7) 1 calc R U P A 1
C5 C 0.9931(8) 0.1920(9) 0.1512(6) 0.081(2) Uani 0.551(7) 1 d D U P A 1
H5 H 1.055275 0.176269 0.156535 0.098 Uiso 0.551(7) 1 calc R U P A 1
C6 C 0.9342(9) 0.2171(10) 0.0906(6) 0.081(2) Uani 0.551(7) 1 d D U P A 1
C7 C 0.8442(10) 0.2371(13) 0.0857(6) 0.075(2) Uani 0.551(7) 1 d D U P A 1
H7 H 0.802823 0.258131 0.045392 0.090 Uiso 0.551(7) 1 calc R U P A 1
C8 C 0.8115(10) 0.2279(19) 0.1370(5) 0.068(2) Uani 0.551(7) 1 d D U P A 1
H8 H 0.747473 0.235271 0.129865 0.082 Uiso 0.551(7) 1 calc R U P A 1
C9 C 0.9704(8) 0.2310(9) 0.0341(6) 0.099(3) Uani 0.551(7) 1 d D U P A 1
C10 C 1.0720(9) 0.1953(15) 0.0522(11) 0.121(5) Uani 0.551(7) 1 d D U P A 1
H10A H 1.091922 0.199793 0.014368 0.181 Uiso 0.551(7) 1 calc R U P A 1
H10B H 1.076402 0.126939 0.066901 0.181 Uiso 0.551(7) 1 calc R U P A 1
H10C H 1.111625 0.236873 0.086614 0.181 Uiso 0.551(7) 1 calc R U P A 1
C11 C 0.9643(9) 0.3376(9) 0.0126(6) 0.112(4) Uani 0.551(7) 1 d D U P A 1
H11A H 0.995492 0.345284 -0.019409 0.168 Uiso 0.551(7) 1 calc R U P A 1
H11B H 0.994064 0.379725 0.049704 0.168 Uiso 0.551(7) 1 calc R U P A 1
H11C H 0.899543 0.356498 -0.006566 0.168 Uiso 0.551(7) 1 calc R U P A 1
C12 C 0.9139(10) 0.1699(11) -0.0211(6) 0.116(4) Uani 0.551(7) 1 d D U P A 1
H12A H 0.949013 0.157165 -0.050187 0.174 Uiso 0.551(7) 1 calc R U P A 1
H12B H 0.857090 0.205034 -0.044410 0.174 Uiso 0.551(7) 1 calc R U P A 1
H12C H 0.898640 0.107291 -0.005034 0.174 Uiso 0.551(7) 1 calc R U P A 1
C3B C 0.8707(3) 0.2082(3) 0.1986(3) 0.0643(11) Uani 0.449(7) 1 d D U P A 2
C4B C 0.9558(8) 0.1608(11) 0.2082(8) 0.072(3) Uani 0.449(7) 1 d D U P A 2
H4B H 0.989405 0.135000 0.249353 0.086 Uiso 0.449(7) 1 calc R U P A 2
C5B C 0.9906(10) 0.1518(10) 0.1579(7) 0.077(3) Uani 0.449(7) 1 d D U P A 2
H5B H 1.049319 0.122605 0.165409 0.093 Uiso 0.449(7) 1 calc R U P A 2
C6B C 0.9405(11) 0.1852(12) 0.0963(7) 0.082(3) Uani 0.449(7) 1 d D U P A 2
C7B C 0.8527(12) 0.2176(17) 0.0868(8) 0.078(3) Uani 0.449(7) 1 d D U P A 2
H7B H 0.813000 0.227462 0.043930 0.094 Uiso 0.449(7) 1 calc R U P A 2
C8B C 0.8189(12) 0.237(2) 0.1368(6) 0.069(3) Uani 0.449(7) 1 d D U P A 2
H8B H 0.761317 0.268708 0.128828 0.082 Uiso 0.449(7) 1 calc R U P A 2
C9B C 0.9803(9) 0.1773(10) 0.0414(6) 0.094(3) Uani 0.449(7) 1 d D U P A 2
C10B C 1.0768(11) 0.2284(17) 0.0613(13) 0.110(5) Uani 0.449(7) 1 d D U P A 2
H10D H 1.103214 0.220746 0.026774 0.165 Uiso 0.449(7) 1 calc R U P A 2
H10E H 1.117697 0.198014 0.100737 0.165 Uiso 0.449(7) 1 calc R U P A 2
H10F H 1.069883 0.298572 0.068933 0.165 Uiso 0.449(7) 1 calc R U P A 2
C11B C 0.9902(10) 0.0699(10) 0.0274(8) 0.117(5) Uani 0.449(7) 1 d D U P A 2
H11D H 1.020983 0.063932 -0.004842 0.176 Uiso 0.449(7) 1 calc R U P A 2
H11E H 0.929073 0.039553 0.011034 0.176 Uiso 0.449(7) 1 calc R U P A 2
H11F H 1.026832 0.036570 0.067042 0.176 Uiso 0.449(7) 1 calc R U P A 2
C12B C 0.9184(12) 0.2325(13) -0.0166(8) 0.116(4) Uani 0.449(7) 1 d D U P A 2
H12D H 0.945546 0.231323 -0.050986 0.174 Uiso 0.449(7) 1 calc R U P A 2
H12E H 0.911904 0.300841 -0.004508 0.174 Uiso 0.449(7) 1 calc R U P A 2
H12F H 0.857670 0.201161 -0.031635 0.174 Uiso 0.449(7) 1 calc R U P A 2
C13 C 0.7961(3) 0.3289(3) 0.4757(2) 0.0544(10) Uani 1 1 d . . . . .
C14 C 0.7983(3) 0.3647(3) 0.5228(3) 0.0676(13) Uani 1 1 d . . . . .
C15 C 0.7989(3) 0.4085(4) 0.5835(3) 0.0687(13) Uani 1 1 d D . . . .
C16 C 0.8455(5) 0.3665(4) 0.6425(3) 0.100(2) Uani 1 1 d D . . . .
H16 H 0.878557 0.307117 0.643689 0.120 Uiso 1 1 calc R U . . .
C17 C 0.8454(5) 0.4083(5) 0.6997(3) 0.103(2) Uani 1 1 d D . . . .
H17 H 0.877520 0.375829 0.738920 0.124 Uiso 1 1 calc R U . . .
C18 C 0.8004(3) 0.4955(4) 0.7020(3) 0.0786(15) Uani 1 1 d D . . . .
C19 C 0.7567(4) 0.5388(4) 0.6439(3) 0.0882(17) Uani 1 1 d D . . . .
H19 H 0.725488 0.599378 0.643018 0.106 Uiso 1 1 calc R U . . .
C20 C 0.7560(4) 0.4971(4) 0.5854(3) 0.0877(17) Uani 1 1 d D . . . .
H20 H 0.725463 0.530596 0.546361 0.105 Uiso 1 1 calc R U . . .
C21 C 0.8027(4) 0.5408(6) 0.7657(3) 0.112(2) Uani 1 1 d D . . . .
C22 C 0.9015(5) 0.5570(8) 0.8082(4) 0.203(6) Uani 1 1 d D . . . .
H22A H 0.902488 0.583235 0.849818 0.304 Uiso 1 1 calc R U . . .
H22B H 0.931102 0.603915 0.787462 0.304 Uiso 1 1 calc R U . . .
H22C H 0.934727 0.494323 0.814685 0.304 Uiso 1 1 calc R U . . .
C23 C 0.7618(9) 0.4677(7) 0.8023(5) 0.198(5) Uani 1 1 d D . . . .
H23A H 0.760132 0.498202 0.842182 0.297 Uiso 1 1 calc R U . . .
H23B H 0.800095 0.408418 0.812536 0.297 Uiso 1 1 calc R U . . .
H23C H 0.699179 0.449983 0.775429 0.297 Uiso 1 1 calc R U . . .
C24 C 0.7527(5) 0.6373(6) 0.7577(4) 0.134(3) Uani 1 1 d D . . . .
H24A H 0.757440 0.663540 0.800125 0.201 Uiso 1 1 calc R U . . .
H24B H 0.687741 0.627358 0.732404 0.201 Uiso 1 1 calc R U . . .
H24C H 0.780284 0.683897 0.735471 0.201 Uiso 1 1 calc R U . . .
C25 C 1.0113(3) 0.3060(3) 0.4142(3) 0.0698(13) Uani 1 1 d . . . . .
H25 H 0.998947 0.290556 0.367697 0.084 Uiso 1 1 calc R U . . .
C26 C 1.1112(3) 0.2768(4) 0.4519(3) 0.0879(17) Uani 1 1 d . . . . .
H26A H 1.153320 0.313614 0.435381 0.132 Uiso 1 1 calc R U . . .
H26B H 1.119242 0.206129 0.446776 0.132 Uiso 1 1 calc R U . . .
H26C H 1.124522 0.291990 0.497551 0.132 Uiso 1 1 calc R U . . .
C27 C 0.9524(3) 0.1427(3) 0.4350(3) 0.0639(12) Uani 1 1 d . . . . .
H27A H 1.011164 0.121066 0.466908 0.077 Uiso 1 1 calc R U . . .
H27B H 0.951169 0.120859 0.391847 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8720(3) 0.0984(3) 0.4507(3) 0.0658(12) Uani 1 1 d . . . . .
H28A H 0.875968 0.025669 0.450821 0.079 Uiso 1 1 calc R U . . .
H28B H 0.873000 0.120295 0.493754 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6976(3) 0.0943(3) 0.4072(3) 0.0645(12) Uani 1 1 d . . . . .
C30 C 0.6892(4) -0.0168(4) 0.3907(3) 0.0833(16) Uani 1 1 d . . . . .
H30A H 0.629300 -0.041110 0.390906 0.125 Uiso 1 1 calc R U . . .
H30B H 0.738445 -0.052847 0.422781 0.125 Uiso 1 1 calc R U . . .
H30C H 0.694382 -0.026791 0.348009 0.125 Uiso 1 1 calc R U . . .
C31 C 0.6953(3) 0.1087(4) 0.4750(3) 0.0752(14) Uani 1 1 d . . . . .
H31A H 0.633971 0.091990 0.476267 0.113 Uiso 1 1 calc R U . . .
H31B H 0.709188 0.177475 0.487869 0.113 Uiso 1 1 calc R U . . .
H31C H 0.741251 0.065908 0.504693 0.113 Uiso 1 1 calc R U . . .
C32 C 0.6175(3) 0.1471(4) 0.3573(3) 0.0731(14) Uani 1 1 d . . . . .
H32A H 0.559954 0.114746 0.357509 0.088 Uiso 1 1 calc R U . . .
H32B H 0.623359 0.134624 0.314592 0.088 Uiso 1 1 calc R U . . .
C33 C 0.6045(3) 0.2586(4) 0.3628(3) 0.0732(14) Uani 1 1 d . . . . .
H33 H 0.619130 0.275677 0.409258 0.088 Uiso 1 1 calc R U . . .
C34 C 0.5047(3) 0.2883(5) 0.3268(3) 0.0932(19) Uani 1 1 d . . . . .
H34A H 0.463567 0.253623 0.345236 0.140 Uiso 1 1 calc R U . . .
H34B H 0.488977 0.270896 0.281243 0.140 Uiso 1 1 calc R U . . .
H34C H 0.497837 0.359446 0.330779 0.140 Uiso 1 1 calc R U . . .
C35 C 0.6619(3) 0.4208(4) 0.3359(3) 0.0777(15) Uani 1 1 d . . . . .
H35A H 0.661483 0.445881 0.377920 0.093 Uiso 1 1 calc R U . . .
H35B H 0.603837 0.440790 0.302462 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7438(4) 0.4621(3) 0.3205(3) 0.0748(14) Uani 1 1 d . . . . .
H36A H 0.743932 0.437422 0.278246 0.090 Uiso 1 1 calc R U . . .
H36B H 0.740539 0.534827 0.318683 0.090 Uiso 1 1 calc R U . . .
C37 C 0.9183(4) 0.4693(3) 0.3692(3) 0.0713(13) Uani 1 1 d . . . . .
C38 C 0.9240(4) 0.5808(4) 0.3863(3) 0.0907(18) Uani 1 1 d . . . . .
H38A H 0.987204 0.604032 0.395005 0.136 Uiso 1 1 calc R U . . .
H38B H 0.905813 0.590785 0.424462 0.136 Uiso 1 1 calc R U . . .
H38C H 0.882413 0.617773 0.350068 0.136 Uiso 1 1 calc R U . . .
C39 C 0.9250(4) 0.4586(4) 0.3016(3) 0.0860(16) Uani 1 1 d . . . . .
H39A H 0.986746 0.477871 0.302374 0.129 Uiso 1 1 calc R U . . .
H39B H 0.879104 0.500993 0.271607 0.129 Uiso 1 1 calc R U . . .
H39C H 0.913569 0.389957 0.287581 0.129 Uiso 1 1 calc R U . . .
C40 C 0.9967(3) 0.4173(3) 0.4206(3) 0.0729(14) Uani 1 1 d . . . . .
H40A H 0.987403 0.428044 0.462505 0.087 Uiso 1 1 calc R U . . .
H40B H 1.054743 0.450942 0.422860 0.087 Uiso 1 1 calc R U . . .
C41 C 0.4539(3) 0.4246(4) 0.1445(3) 0.0744(14) Uani 1 1 d . . . . .
N1 N 0.6704(2) 0.3114(3) 0.3378(2) 0.0654(10) Uani 1 1 d . . . . .
H1 H 0.657751 0.288905 0.292477 0.079 Uiso 1 1 calc R U . . .
N2 N 0.8284(3) 0.4299(3) 0.3720(2) 0.0658(10) Uani 1 1 d . . . . .
H2 H 0.822575 0.462186 0.411275 0.079 Uiso 1 1 calc R U . . .
N3 N 0.9446(2) 0.2517(2) 0.4363(2) 0.0600(10) Uani 1 1 d . . . . .
H3A H 0.956238 0.270931 0.482159 0.072 Uiso 1 1 calc R U . . .
N4 N 0.7860(2) 0.1316(2) 0.40085(19) 0.0565(9) Uani 1 1 d . . . . .
H4A H 0.788500 0.099557 0.360596 0.068 Uiso 1 1 calc R U . . .
O1 O 0.6241(2) 0.4504(3) 0.1620(2) 0.0899(12) Uani 1 1 d . . . . .
O2 O 0.5406(3) 0.3289(3) 0.08303(19) 0.0995(13) Uani 1 1 d . . . . .
O3 O 0.5771(3) 0.2960(2) 0.19641(18) 0.0766(10) Uani 1 1 d . . . . .
Cr1 Cr 0.80706(5) 0.28079(5) 0.38684(4) 0.0555(2) Uani 1 1 d . . . . .
S1 S 0.56174(9) 0.36789(9) 0.14663(7) 0.0707(4) Uani 1 1 d . . . . .
F1 F 0.4607(3) 0.4669(3) 0.20024(19) 0.1146(13) Uani 1 1 d . . . . .
F2 F 0.3854(2) 0.3615(2) 0.1331(2) 0.1127(13) Uani 1 1 d . . . . .
F3 F 0.42473(19) 0.4932(2) 0.09974(16) 0.0827(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.168(7) . ?
C1 Cr1 2.086(5) . ?
C2 C3B 1.444(7) . ?
C2 C3 1.444(7) . ?
C3 C8 1.389(11) . ?
C3 C4 1.417(10) . ?
C4 C5 1.391(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(11) . ?
C6 C9 1.534(11) . ?
C7 C8 1.387(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C12 1.493(13) . ?
C9 C11 1.518(13) . ?
C9 C10 1.559(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3B C8B 1.386(12) . ?
C3B C4B 1.411(11) . ?
C4B C5B 1.388(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.370(12) . ?
C6B C9B 1.531(12) . ?
C7B C8B 1.390(13) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C11B 1.510(14) . ?
C9B C12B 1.515(14) . ?
C9B C10B 1.566(14) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.137(7) . ?
C13 Cr1 2.124(5) . ?
C14 C15 1.461(8) . ?
C15 C20 1.380(7) . ?
C15 C16 1.383(7) . ?
C16 C17 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(7) . ?
C18 C21 1.523(8) . ?
C19 C20 1.404(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C24 1.501(8) . ?
C21 C22 1.515(9) . ?
C21 C23 1.540(10) . ?
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 N3 1.473(6) . ?
C25 C26 1.538(7) . ?
C25 C40 1.543(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.488(5) . ?
C27 C28 1.515(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.484(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.502(5) . ?
C29 C31 1.519(7) . ?
C29 C32 1.532(7) . ?
C29 C30 1.549(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.540(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N1 1.489(6) . ?
C33 C34 1.532(7) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N1 1.492(6) . ?
C35 C36 1.516(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N2 1.483(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.505(6) . ?
C37 C40 1.529(7) . ?
C37 C39 1.534(7) . ?
C37 C38 1.558(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 F2 1.318(6) . ?
C41 F3 1.323(6) . ?
C41 F1 1.329(6) . ?
C41 S1 1.816(5) . ?
N1 Cr1 2.064(4) . ?
N1 H1 1.0000 . ?
N2 Cr1 2.097(4) . ?
N2 H2 1.0000 . ?
N3 Cr1 2.074(3) . ?
N3 H3A 1.0000 . ?
N4 Cr1 2.094(3) . ?
N4 H4A 1.0000 . ?
O1 S1 1.442(4) . ?
O2 S1 1.432(4) . ?
O3 S1 1.429(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
C2 C1 Cr1 172.5(4) . . ?
C1 C2 C3B 172.5(5) . . ?
C1 C2 C3 172.5(5) . . ?
C8 C3 C4 116.2(9) . . ?
C8 C3 C2 121.6(7) . . ?
C4 C3 C2 121.7(7) . . ?
C5 C4 C3 121.2(10) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 121.9(10) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 116.3(9) . . ?
C7 C6 C9 122.4(10) . . ?
C5 C6 C9 121.0(9) . . ?
C6 C7 C8 123.0(11) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C3 121.0(11) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C12 C9 C11 108.5(11) . . ?
C12 C9 C6 108.9(10) . . ?
C11 C9 C6 111.8(9) . . ?
C12 C9 C10 107.4(11) . . ?
C11 C9 C10 109.2(11) . . ?
C6 C9 C10 110.9(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8B C3B C4B 118.6(10) . . ?
C8B C3B C2 124.5(8) . . ?
C4B C3B C2 116.8(8) . . ?
C5B C4B C3B 120.3(12) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 120.8(11) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C7B C6B C5B 117.0(11) . . ?
C7B C6B C9B 122.3(12) . . ?
C5B C6B C9B 120.6(11) . . ?
C6B C7B C8B 123.2(14) . . ?
C6B C7B H7B 118.4 . . ?
C8B C7B H7B 118.4 . . ?
C3B C8B C7B 118.8(14) . . ?
C3B C8B H8B 120.6 . . ?
C7B C8B H8B 120.6 . . ?
C11B C9B C12B 112.7(12) . . ?
C11B C9B C6B 108.8(11) . . ?
C12B C9B C6B 109.1(11) . . ?
C11B C9B C10B 109.6(12) . . ?
C12B C9B C10B 106.9(14) . . ?
C6B C9B C10B 109.7(12) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14 C13 Cr1 170.6(4) . . ?
C13 C14 C15 178.3(5) . . ?
C20 C15 C16 115.9(5) . . ?
C20 C15 C14 121.7(5) . . ?
C16 C15 C14 122.3(5) . . ?
C15 C16 C17 122.0(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 115.7(5) . . ?
C19 C18 C21 122.8(5) . . ?
C17 C18 C21 121.5(5) . . ?
C18 C19 C20 122.4(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 121.5(6) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C24 C21 C22 108.4(7) . . ?
C24 C21 C18 113.1(6) . . ?
C22 C21 C18 109.9(5) . . ?
C24 C21 C23 110.1(7) . . ?
C22 C21 C23 105.7(8) . . ?
C18 C21 C23 109.4(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 111.9(4) . . ?
N3 C25 C40 108.8(4) . . ?
C26 C25 C40 110.7(4) . . ?
N3 C25 H25 108.5 . . ?
C26 C25 H25 108.5 . . ?
C40 C25 H25 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 108.4(3) . . ?
N3 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
N3 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
N4 C28 C27 107.8(4) . . ?
N4 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
N4 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
N4 C29 C31 111.4(4) . . ?
N4 C29 C32 108.3(4) . . ?
C31 C29 C32 111.8(4) . . ?
N4 C29 C30 108.4(4) . . ?
C31 C29 C30 109.2(4) . . ?
C32 C29 C30 107.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 C33 120.0(4) . . ?
C29 C32 H32A 107.3 . . ?
C33 C32 H32A 107.3 . . ?
C29 C32 H32B 107.3 . . ?
C33 C32 H32B 107.3 . . ?
H32A C32 H32B 106.9 . . ?
N1 C33 C34 111.7(4) . . ?
N1 C33 C32 108.9(4) . . ?
C34 C33 C32 110.7(4) . . ?
N1 C33 H33 108.5 . . ?
C34 C33 H33 108.5 . . ?
C32 C33 H33 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 107.7(4) . . ?
N1 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
N1 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
N2 C36 C35 107.7(4) . . ?
N2 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
N2 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N2 C37 C40 108.4(4) . . ?
N2 C37 C39 111.4(4) . . ?
C40 C37 C39 112.7(5) . . ?
N2 C37 C38 108.3(4) . . ?
C40 C37 C38 107.7(4) . . ?
C39 C37 C38 108.1(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 C25 119.2(4) . . ?
C37 C40 H40A 107.5 . . ?
C25 C40 H40A 107.5 . . ?
C37 C40 H40B 107.5 . . ?
C25 C40 H40B 107.5 . . ?
H40A C40 H40B 107.0 . . ?
F2 C41 F3 105.3(4) . . ?
F2 C41 F1 105.7(5) . . ?
F3 C41 F1 106.7(4) . . ?
F2 C41 S1 113.3(4) . . ?
F3 C41 S1 113.7(4) . . ?
F1 C41 S1 111.6(4) . . ?
C33 N1 C35 115.3(4) . . ?
C33 N1 Cr1 114.2(3) . . ?
C35 N1 Cr1 106.3(3) . . ?
C33 N1 H1 106.9 . . ?
C35 N1 H1 106.9 . . ?
Cr1 N1 H1 106.9 . . ?
C36 N2 C37 116.8(4) . . ?
C36 N2 Cr1 105.2(3) . . ?
C37 N2 Cr1 122.9(3) . . ?
C36 N2 H2 103.1 . . ?
C37 N2 H2 103.1 . . ?
Cr1 N2 H2 103.1 . . ?
C25 N3 C27 115.0(4) . . ?
C25 N3 Cr1 115.6(3) . . ?
C27 N3 Cr1 104.7(2) . . ?
C25 N3 H3A 107.0 . . ?
C27 N3 H3A 107.0 . . ?
Cr1 N3 H3A 107.0 . . ?
C28 N4 C29 116.3(4) . . ?
C28 N4 Cr1 105.1(3) . . ?
C29 N4 Cr1 122.0(3) . . ?
C28 N4 H4A 103.8 . . ?
C29 N4 H4A 103.8 . . ?
Cr1 N4 H4A 103.8 . . ?
N1 Cr1 N3 179.35(15) . . ?
N1 Cr1 C1 89.16(17) . . ?
N3 Cr1 C1 91.10(17) . . ?
N1 Cr1 N4 95.29(14) . . ?
N3 Cr1 N4 85.32(13) . . ?
C1 Cr1 N4 86.60(16) . . ?
N1 Cr1 N2 84.73(15) . . ?
N3 Cr1 N2 94.66(14) . . ?
C1 Cr1 N2 92.87(17) . . ?
N4 Cr1 N2 179.47(17) . . ?
N1 Cr1 C13 92.47(16) . . ?
N3 Cr1 C13 87.25(16) . . ?
C1 Cr1 C13 177.06(17) . . ?
N4 Cr1 C13 95.69(16) . . ?
N2 Cr1 C13 84.84(17) . . ?
O3 S1 O2 115.1(2) . . ?
O3 S1 O1 115.0(2) . . ?
O2 S1 O1 115.8(3) . . ?
O3 S1 C41 103.2(3) . . ?
O2 S1 C41 102.8(3) . . ?
O1 S1 C41 102.0(2) . . ?

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
C8 C3 C4 C5 1.0(18) . . . . ?
C2 C3 C4 C5 -171.0(8) . . . . ?
C3 C4 C5 C6 2.5(17) . . . . ?
C4 C5 C6 C7 -1.3(18) . . . . ?
C4 C5 C6 C9 173.0(11) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
C9 C6 C7 C8 -178(2) . . . . ?
C6 C7 C8 C3 7(4) . . . . ?
C4 C3 C8 C7 -6(3) . . . . ?
C2 C3 C8 C7 166.3(18) . . . . ?
C7 C6 C9 C12 -57.8(16) . . . . ?
C5 C6 C9 C12 128.2(13) . . . . ?
C7 C6 C9 C11 62.0(15) . . . . ?
C5 C6 C9 C11 -112.0(13) . . . . ?
C7 C6 C9 C10 -175.8(14) . . . . ?
C5 C6 C9 C10 10.2(16) . . . . ?
C8B C3B C4B C5B 6(2) . . . . ?
C2 C3B C4B C5B -176.5(10) . . . . ?
C3B C4B C5B C6B -3(2) . . . . ?
C4B C5B C6B C7B -6(2) . . . . ?
C4B C5B C6B C9B 178.5(13) . . . . ?
C5B C6B C7B C8B 13(3) . . . . ?
C9B C6B C7B C8B -172(3) . . . . ?
C4B C3B C8B C7B 0(4) . . . . ?
C2 C3B C8B C7B -177(2) . . . . ?
C6B C7B C8B C3B -10(4) . . . . ?
C7B C6B C9B C11B -109.6(18) . . . . ?
C5B C6B C9B C11B 65.3(17) . . . . ?
C7B C6B C9B C12B 14(2) . . . . ?
C5B C6B C9B C12B -171.4(14) . . . . ?
C7B C6B C9B C10B 130.4(19) . . . . ?
C5B C6B C9B C10B -54.6(19) . . . . ?
C20 C15 C16 C17 3.0(9) . . . . ?
C14 C15 C16 C17 -179.7(6) . . . . ?
C15 C16 C17 C18 -1.2(11) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C16 C17 C18 C21 -179.0(7) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C21 C18 C19 C20 179.1(6) . . . . ?
C16 C15 C20 C19 -2.9(8) . . . . ?
C14 C15 C20 C19 179.8(5) . . . . ?
C18 C19 C20 C15 1.0(9) . . . . ?
C19 C18 C21 C24 -0.4(9) . . . . ?
C17 C18 C21 C24 177.8(7) . . . . ?
C19 C18 C21 C22 -121.7(8) . . . . ?
C17 C18 C21 C22 56.5(10) . . . . ?
C19 C18 C21 C23 122.7(8) . . . . ?
C17 C18 C21 C23 -59.2(9) . . . . ?
N3 C27 C28 N4 60.7(5) . . . . ?
N4 C29 C32 C33 -65.8(6) . . . . ?
C31 C29 C32 C33 57.3(6) . . . . ?
C30 C29 C32 C33 177.2(4) . . . . ?
C29 C32 C33 N1 79.1(6) . . . . ?
C29 C32 C33 C34 -157.7(5) . . . . ?
N1 C35 C36 N2 -59.9(5) . . . . ?
N2 C37 C40 C25 66.1(6) . . . . ?
C39 C37 C40 C25 -57.7(6) . . . . ?
C38 C37 C40 C25 -176.9(5) . . . . ?
N3 C25 C40 C37 -79.9(6) . . . . ?
C26 C25 C40 C37 156.8(5) . . . . ?
C34 C33 N1 C35 53.6(6) . . . . ?
C32 C33 N1 C35 176.1(4) . . . . ?
C34 C33 N1 Cr1 177.1(4) . . . . ?
C32 C33 N1 Cr1 -60.4(5) . . . . ?
C36 C35 N1 C33 170.4(4) . . . . ?
C36 C35 N1 Cr1 42.8(5) . . . . ?
C35 C36 N2 C37 -175.4(4) . . . . ?
C35 C36 N2 Cr1 44.4(4) . . . . ?
C40 C37 N2 C36 -172.7(4) . . . . ?
C39 C37 N2 C36 -48.0(6) . . . . ?
C38 C37 N2 C36 70.7(6) . . . . ?
C40 C37 N2 Cr1 -40.1(5) . . . . ?
C39 C37 N2 Cr1 84.5(5) . . . . ?
C38 C37 N2 Cr1 -156.7(4) . . . . ?
C26 C25 N3 C27 -55.5(6) . . . . ?
C40 C25 N3 C27 -178.1(4) . . . . ?
C26 C25 N3 Cr1 -177.8(3) . . . . ?
C40 C25 N3 Cr1 59.6(5) . . . . ?
C28 C27 N3 C25 -172.8(4) . . . . ?
C28 C27 N3 Cr1 -44.7(4) . . . . ?
C27 C28 N4 C29 179.2(4) . . . . ?
C27 C28 N4 Cr1 -42.6(4) . . . . ?
C31 C29 N4 C28 49.2(5) . . . . ?
C32 C29 N4 C28 172.5(4) . . . . ?
C30 C29 N4 C28 -71.0(5) . . . . ?
C31 C29 N4 Cr1 -81.4(4) . . . . ?
C32 C29 N4 Cr1 41.9(5) . . . . ?
C30 C29 N4 Cr1 158.4(3) . . . . ?
F2 C41 S1 O3 -58.3(5) . . . . ?
F3 C41 S1 O3 -178.4(4) . . . . ?
F1 C41 S1 O3 60.9(4) . . . . ?
F2 C41 S1 O2 61.8(5) . . . . ?
F3 C41 S1 O2 -58.4(4) . . . . ?
F1 C41 S1 O2 -179.1(4) . . . . ?
F2 C41 S1 O1 -177.9(4) . . . . ?
F3 C41 S1 O1 62.0(4) . . . . ?
F1 C41 S1 O1 -58.7(4) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_AS020_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2067387'
loop_
_audit_author_name
_audit_author_address
'Ashley J. Schuman '
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C24 H39 Cl3 Cr N4), 3(C F3 O3 S), 3(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C89 H150 Cl9 Cr3 F9 N13 O12 S3'
_chemical_formula_weight         2336.44

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

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

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

_cell_length_a                   24.2698(6)
_cell_length_b                   24.2698(6)
_cell_length_c                   11.2278(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5727.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.4715
_cell_measurement_theta_max      33.0344

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.430
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            111433
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         33.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14421
_reflns_number_gt                10867
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The dichlorophenyl phenyl moiety of the dichlorophenylacetylene
substituent is disordered extensively. Disorder over four
orientations, differing mostly by rotation around the acetylene
axis, was refined. A SUMP command was used to constrain the
occupancies of the four components of the ligand to unity. The
four disordered moieties were restrained to have similar bond
angles and lengths (SAME command). A SADI command was used to
restrain the C2-C3 bond lengths to be similar within the four
disordered ligand parts. The phenyl rings were restrained to be
planar (FLAT command). Uij components of their ADPs were
restrained to be similar (SIMU command). Subject to these conditions
the occupancy rates refined to be 0.310(3), 0.333(3), 0.0634(16), and 
0.294(3).

A diethyl ether solvent molecule, adjacent to the disordered
dichlorophenyl phenyl moiety, was refined as disordered over two
mutually exclusive positions. A DFIX command was used to restrain
equivalent C-O and C-C bond lengths within the molecule to target
values. A SAME command was used to restrain the bond angles
and lengths of the two disordered component to be similar to each
other. Uij components of ADPs were restrained to be similar for
all disordered atoms. Subject to these conditions the occupancy
ratios refined to 0.652(5) and 0.348(5).

The triflate counteranion was refined as disordered over two
orientations by a "wiggle" movement of the SO3 unit. A SAME command
was used to restrain the bond angles and lengths of the two
disordered component to be similar to each other. Uij components of
their ADPs were restrained to be similar (SIMU command). Subject to these 
conditions the occupancy ratios refined to 0.618(9) and 0.382(9).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+5.9457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14421
_refine_ls_number_parameters     765
_refine_ls_number_restraints     1517
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.043
_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 0.45093(2) 0.35137(2) 0.93729(3) 0.01998(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54370(2) 0.44833(2) 0.98339(4) 0.02625(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2475(3) -0.0171(3) 0.7485(9) 0.0570(17) Uani 0.310(3) 1 d D U P A 1
Cl3 Cl 0.0879(2) 0.0689(3) 0.7946(6) 0.0796(13) Uani 0.310(3) 1 d D U P A 1
C3 C 0.2763(6) 0.1508(5) 0.8533(5) 0.057(2) Uani 0.310(3) 1 d D U P A 1
C4 C 0.2128(6) 0.1380(6) 0.8422(6) 0.0621(19) Uani 0.310(3) 1 d D U P A 1
H4 H 0.203326 0.170538 0.861285 0.074 Uiso 0.310(3) 1 calc R U P A 1
C5 C 0.1643(5) 0.0795(6) 0.8043(6) 0.0662(18) Uani 0.310(3) 1 d D U P A 1
C6 C 0.1755(7) 0.0311(7) 0.7751(7) 0.065(2) Uani 0.310(3) 1 d D U P A 1
H6 H 0.142676 -0.009267 0.748835 0.078 Uiso 0.310(3) 1 calc R U P A 1
C7 C 0.2379(7) 0.0451(6) 0.7864(8) 0.0578(18) Uani 0.310(3) 1 d D U P A 1
C8 C 0.2883(8) 0.1028(7) 0.8236(7) 0.0471(19) Uani 0.310(3) 1 d D U P A 1
H8 H 0.330093 0.109059 0.828574 0.057 Uiso 0.310(3) 1 calc R U P A 1
Cl2B Cl 0.2333(3) -0.0222(4) 0.7693(9) 0.0749(17) Uani 0.333(3) 1 d D U P A -2
Cl3B Cl 0.0882(2) 0.0724(3) 0.9285(7) 0.1057(18) Uani 0.333(3) 1 d D U P A -2
C3B C 0.2762(5) 0.1499(5) 0.8757(6) 0.0478(17) Uani 0.333(3) 1 d D U P A -2
C4B C 0.2164(5) 0.1423(5) 0.9056(6) 0.0563(17) Uani 0.333(3) 1 d D U P A -2
H4B H 0.212842 0.177177 0.934759 0.068 Uiso 0.333(3) 1 calc R U P A -2
C5B C 0.1629(4) 0.0830(4) 0.8916(6) 0.0660(17) Uani 0.333(3) 1 d D U P A -2
C6B C 0.1688(4) 0.0329(4) 0.8502(7) 0.0607(17) Uani 0.333(3) 1 d D U P A -2
H6B H 0.132062 -0.007869 0.841291 0.073 Uiso 0.333(3) 1 calc R U P A -2
C7B C 0.2280(5) 0.0419(5) 0.8216(7) 0.0562(16) Uani 0.333(3) 1 d D U P A -2
C8B C 0.2828(7) 0.1006(6) 0.8334(7) 0.0483(18) Uani 0.333(3) 1 d D U P A -2
H8B H 0.323321 0.106378 0.812907 0.058 Uiso 0.333(3) 1 calc R U P A -2
Cl2C Cl 0.2009(8) -0.0329(6) 0.9180(19) 0.089(3) Uani 0.0634(16) 1 d D U P A 3
Cl3C Cl 0.0955(6) 0.0828(7) 0.689(2) 0.088(3) Uani 0.0634(16) 1 d D U P A 3
C3C C 0.2670(7) 0.1544(9) 0.8584(13) 0.054(3) Uani 0.0634(16) 1 d D U P A 3
C4C C 0.2138(9) 0.1497(11) 0.7921(15) 0.059(3) Uani 0.0634(16) 1 d D U P A 3
H4C H 0.214890 0.187153 0.764055 0.071 Uiso 0.0634(16) 1 calc R U P A 3
C5C C 0.1613(8) 0.0906(11) 0.7693(16) 0.067(2) Uani 0.0634(16) 1 d D U P A 3
C6C C 0.1579(11) 0.0350(12) 0.8084(16) 0.065(3) Uani 0.0634(16) 1 d D U P A 3
H6C H 0.121284 -0.004963 0.791692 0.078 Uiso 0.0634(16) 1 calc R U P A 3
C7C C 0.2076(10) 0.0380(9) 0.8714(16) 0.061(2) Uani 0.0634(16) 1 d D U P A 3
C8C C 0.2604(10) 0.0972(10) 0.8943(15) 0.057(2) Uani 0.0634(16) 1 d D U P A 3
H8C H 0.294439 0.098274 0.937937 0.068 Uiso 0.0634(16) 1 calc R U P A 3
Cl2D Cl 0.2551(5) -0.0090(4) 0.7218(10) 0.0720(19) Uani 0.294(3) 1 d D U P A 4
Cl3D Cl 0.08711(19) 0.0692(2) 0.8618(8) 0.0701(14) Uani 0.294(3) 1 d D U P A 4
C3D C 0.2748(7) 0.1523(5) 0.8603(7) 0.0501(19) Uani 0.294(3) 1 d D U P A 4
C4D C 0.2124(7) 0.1397(7) 0.8743(8) 0.0584(19) Uani 0.294(3) 1 d D U P A 4
H4D H 0.203572 0.170829 0.905888 0.070 Uiso 0.294(3) 1 calc R U P A 4
C5D C 0.1637(5) 0.0800(6) 0.8403(7) 0.0626(19) Uani 0.294(3) 1 d D U P A 4
C6D C 0.1745(7) 0.0331(7) 0.7935(8) 0.064(2) Uani 0.294(3) 1 d D U P A 4
H6D H 0.139890 -0.007182 0.771356 0.077 Uiso 0.294(3) 1 calc R U P A 4
C7D C 0.2367(8) 0.0463(7) 0.7796(8) 0.061(2) Uani 0.294(3) 1 d D U P A 4
C8D C 0.2860(9) 0.1067(7) 0.8140(8) 0.054(2) Uani 0.294(3) 1 d D U P A 4
H8D H 0.328797 0.116264 0.804678 0.065 Uiso 0.294(3) 1 calc R U P A 4
N1 N 0.50028(7) 0.30198(7) 0.92892(15) 0.0224(3) Uani 1 1 d . . . . .
H1 H 0.468274 0.256624 0.911083 0.027 Uiso 1 1 calc R U . . .
N2 N 0.47743(8) 0.37375(8) 0.75875(15) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.516198 0.416964 0.762448 0.031 Uiso 1 1 calc R U . . .
N3 N 0.40059(8) 0.39970(8) 0.94381(16) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.432840 0.445875 0.952130 0.031 Uiso 1 1 calc R U . . .
N4 N 0.42485(8) 0.33054(8) 1.11771(16) 0.0270(3) Uani 1 1 d . . . . .
H4A H 0.383319 0.289758 1.113628 0.032 Uiso 1 1 calc R U . . .
C1 C 0.37141(9) 0.26698(9) 0.9030(2) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.32781(11) 0.21299(10) 0.8923(2) 0.0383(5) Uani 1 1 d D . . . .
C9 C 0.54198(10) 0.32760(10) 0.82194(19) 0.0290(4) Uani 1 1 d . . . . .
H9A H 0.558625 0.299219 0.799379 0.035 Uiso 1 1 calc R U . . .
H9AB H 0.578511 0.370336 0.839312 0.035 Uiso 1 1 calc R U . . .
C10 C 0.50257(11) 0.33157(11) 0.7213(2) 0.0329(4) Uani 1 1 d . . . . .
H10A H 0.529157 0.348981 0.649078 0.039 Uiso 1 1 calc R U . . .
H10B H 0.466870 0.288585 0.702420 0.039 Uiso 1 1 calc R U . . .
C11 C 0.43498(11) 0.38152(10) 0.66915(19) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.40922(12) 0.42138(11) 0.7289(2) 0.0358(5) Uani 1 1 d . . . . .
H12A H 0.446314 0.461674 0.756130 0.043 Uiso 1 1 calc R U . . .
H12B H 0.387663 0.432584 0.666499 0.043 Uiso 1 1 calc R U . . .
C13 C 0.36347(11) 0.39354(10) 0.8337(2) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.333796 0.347319 0.818061 0.039 Uiso 1 1 calc R U . . .
C14 C 0.36365(11) 0.38038(11) 1.0567(2) 0.0344(4) Uani 1 1 d . . . . .
H14A H 0.325161 0.338047 1.047019 0.041 Uiso 1 1 calc R U . . .
H14B H 0.350054 0.411396 1.077728 0.041 Uiso 1 1 calc R U . . .
C15 C 0.40572(12) 0.37792(11) 1.1548(2) 0.0334(4) Uani 1 1 d . . . . .
H15A H 0.443881 0.420371 1.165800 0.040 Uiso 1 1 calc R U . . .
H15B H 0.382077 0.364800 1.231036 0.040 Uiso 1 1 calc R U . . .
C16 C 0.46263(11) 0.31579(11) 1.20573(19) 0.0317(4) Uani 1 1 d . . . . .
C17 C 0.48481(10) 0.27407(10) 1.1436(2) 0.0304(4) Uani 1 1 d . . . . .
H17A H 0.446487 0.236027 1.112612 0.036 Uiso 1 1 calc R U . . .
H17B H 0.503397 0.259070 1.205343 0.036 Uiso 1 1 calc R U . . .
C18 C 0.53304(9) 0.30191(9) 1.04093(19) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.565170 0.346886 1.061150 0.030 Uiso 1 1 calc R U . . .
C19 C 0.47526(15) 0.41896(13) 0.5620(2) 0.0461(6) Uani 1 1 d . . . . .
H19A H 0.493653 0.395361 0.524523 0.069 Uiso 1 1 calc R U . . .
H19B H 0.509521 0.460561 0.588639 0.069 Uiso 1 1 calc R U . . .
H19C H 0.448419 0.424954 0.504301 0.069 Uiso 1 1 calc R U . . .
C20 C 0.38069(12) 0.31724(12) 0.6271(2) 0.0375(5) Uani 1 1 d . . . . .
H20A H 0.350382 0.323826 0.580248 0.056 Uiso 1 1 calc R U . . .
H20B H 0.358960 0.290561 0.696303 0.056 Uiso 1 1 calc R U . . .
H20C H 0.397933 0.296116 0.577618 0.056 Uiso 1 1 calc R U . . .
C21 C 0.32411(14) 0.42680(14) 0.8466(3) 0.0477(7) Uani 1 1 d . . . . .
H21A H 0.352689 0.472974 0.849317 0.072 Uiso 1 1 calc R U . . .
H21B H 0.299229 0.412720 0.920376 0.072 Uiso 1 1 calc R U . . .
H21C H 0.295272 0.415953 0.778482 0.072 Uiso 1 1 calc R U . . .
C22 C 0.41810(14) 0.27648(15) 1.3085(2) 0.0469(6) Uani 1 1 d . . . . .
H22A H 0.383619 0.236237 1.277204 0.070 Uiso 1 1 calc R U . . .
H22B H 0.400096 0.300527 1.345648 0.070 Uiso 1 1 calc R U . . .
H22C H 0.442283 0.267707 1.367948 0.070 Uiso 1 1 calc R U . . .
C23 C 0.51903(13) 0.37643(12) 1.2562(2) 0.0385(5) Uani 1 1 d . . . . .
H23A H 0.545497 0.403198 1.190582 0.058 Uiso 1 1 calc R U . . .
H23B H 0.544457 0.365055 1.307620 0.058 Uiso 1 1 calc R U . . .
H23C H 0.503224 0.399827 1.302737 0.058 Uiso 1 1 calc R U . . .
C24 C 0.56751(10) 0.26411(10) 1.0274(2) 0.0329(4) Uani 1 1 d . . . . .
H24A H 0.536331 0.219246 1.012916 0.049 Uiso 1 1 calc R U . . .
H24B H 0.591238 0.267871 1.100419 0.049 Uiso 1 1 calc R U . . .
H24C H 0.597078 0.280945 0.960011 0.049 Uiso 1 1 calc R U . . .
C27 C 0.333333 0.666667 0.4588(5) 0.0554(12) Uani 1 3 d S T P . .
H27A H 0.341991 0.633671 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
H27B H 0.366329 0.708320 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
H27C H 0.291680 0.658009 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
C28 C 0.333333 0.666667 0.5913(6) 0.0743(18) Uani 1 3 d S T P . .
N5 N 0.333333 0.666667 0.6875(7) 0.143(4) Uani 1 3 d S T P . .
O1 O 0.2867(3) 0.4526(4) 0.2006(6) 0.0352(11) Uani 0.618(9) 1 d D U P B 1
O2 O 0.3923(3) 0.4897(3) 0.2845(7) 0.0415(11) Uani 0.618(9) 1 d D U P B 1
O3 O 0.3372(3) 0.5473(3) 0.3218(7) 0.0499(15) Uani 0.618(9) 1 d D U P B 1
S1 S 0.3319(2) 0.48783(18) 0.2933(4) 0.0332(6) Uani 0.618(9) 1 d D U P B 1
C25 C 0.2961(3) 0.4396(4) 0.4263(6) 0.0571(14) Uani 0.618(9) 1 d D U P B 1
F1 F 0.2382(2) 0.4305(4) 0.4448(5) 0.0907(19) Uani 0.618(9) 1 d D U P B 1
F2 F 0.2927(3) 0.3840(3) 0.4168(7) 0.099(2) Uani 0.618(9) 1 d D U P B 1
F3 F 0.3300(4) 0.4683(5) 0.5235(5) 0.094(2) Uani 0.618(9) 1 d D U P B 1
O1B O 0.2817(6) 0.4489(7) 0.2305(10) 0.048(3) Uani 0.382(9) 1 d D U P B 2
O2B O 0.3843(5) 0.4702(6) 0.2993(14) 0.057(3) Uani 0.382(9) 1 d D U P B 2
O3B O 0.3565(5) 0.5540(4) 0.3039(12) 0.051(3) Uani 0.382(9) 1 d D U P B 2
S1B S 0.3365(3) 0.4873(2) 0.3023(6) 0.0292(9) Uani 0.382(9) 1 d D U P B 2
C25B C 0.3063(5) 0.4671(6) 0.4552(9) 0.059(2) Uani 0.382(9) 1 d D U P B 2
F1B F 0.2586(4) 0.4776(7) 0.4718(6) 0.095(3) Uani 0.382(9) 1 d D U P B 2
F2B F 0.2876(6) 0.4069(5) 0.4780(11) 0.125(4) Uani 0.382(9) 1 d D U P B 2
F3B F 0.3515(5) 0.5005(5) 0.5334(8) 0.067(2) Uani 0.382(9) 1 d D U P B 2
O4 O 0.2551(4) 0.1144(3) 0.3481(5) 0.118(2) Uani 0.652(5) 1 d D U P C 1
C29 C 0.2719(4) 0.0926(3) 0.1501(6) 0.087(2) Uani 0.652(5) 1 d D U P C 1
H29A H 0.282861 0.066346 0.100137 0.130 Uiso 0.652(5) 1 calc R U P C 1
H29B H 0.305132 0.137308 0.143195 0.130 Uiso 0.652(5) 1 calc R U P C 1
H29C H 0.231133 0.087601 0.123901 0.130 Uiso 0.652(5) 1 calc R U P C 1
C30 C 0.2665(6) 0.0714(4) 0.2800(6) 0.107(3) Uani 0.652(5) 1 d D U P C 1
H30A H 0.230859 0.027227 0.289584 0.128 Uiso 0.652(5) 1 calc R U P C 1
H30B H 0.306283 0.073173 0.306112 0.128 Uiso 0.652(5) 1 calc R U P C 1
C31 C 0.2495(7) 0.1003(6) 0.4726(6) 0.141(3) Uani 0.652(5) 1 d D U P C 1
H31A H 0.286997 0.098424 0.501822 0.169 Uiso 0.652(5) 1 calc R U P C 1
H31B H 0.210680 0.059027 0.489189 0.169 Uiso 0.652(5) 1 calc R U P C 1
C32 C 0.2454(7) 0.1550(5) 0.5316(11) 0.182(5) Uani 0.652(5) 1 d D U P C 1
H32A H 0.244567 0.183144 0.470087 0.273 Uiso 0.652(5) 1 calc R U P C 1
H32B H 0.282614 0.179045 0.582979 0.273 Uiso 0.652(5) 1 calc R U P C 1
H32C H 0.206590 0.137742 0.579639 0.273 Uiso 0.652(5) 1 calc R U P C 1
O4B O 0.1897(6) 0.0882(7) 0.4245(13) 0.155(4) Uani 0.348(5) 1 d D U P C 2
C29B C 0.2717(11) 0.0892(9) 0.3177(15) 0.108(4) Uani 0.348(5) 1 d D U P C 2
H29D H 0.243501 0.089490 0.255499 0.162 Uiso 0.348(5) 1 calc R U P C 2
H29E H 0.265558 0.046222 0.325043 0.162 Uiso 0.348(5) 1 calc R U P C 2
H29F H 0.316016 0.119029 0.296461 0.162 Uiso 0.348(5) 1 calc R U P C 2
C30B C 0.2560(6) 0.1091(9) 0.4365(14) 0.132(3) Uani 0.348(5) 1 d D U P C 2
H30C H 0.263740 0.087762 0.504233 0.158 Uiso 0.348(5) 1 calc R U P C 2
H30D H 0.281297 0.155736 0.447705 0.158 Uiso 0.348(5) 1 calc R U P C 2
C31B C 0.1639(8) 0.0956(13) 0.5338(15) 0.191(7) Uani 0.348(5) 1 d D U P C 2
H31C H 0.186034 0.141234 0.555901 0.229 Uiso 0.348(5) 1 calc R U P C 2
H31D H 0.171723 0.072257 0.597697 0.229 Uiso 0.348(5) 1 calc R U P C 2
C32B C 0.0924(8) 0.0710(16) 0.525(3) 0.218(11) Uani 0.348(5) 1 d D U P C 2
H32D H 0.080253 0.068487 0.441125 0.326 Uiso 0.348(5) 1 calc R U P C 2
H32E H 0.082213 0.100177 0.567204 0.326 Uiso 0.348(5) 1 calc R U P C 2
H32F H 0.068945 0.028672 0.561187 0.326 Uiso 0.348(5) 1 calc R U P C 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 C1 2.028(2) . ?
Cr1 N3 2.0752(15) . ?
Cr1 N1 2.0777(15) . ?
Cr1 N2 2.0923(17) . ?
Cr1 N4 2.1071(17) . ?
Cr1 Cl1 2.3615(5) . ?
Cl2 C7 1.694(10) . ?
Cl3 C5 1.743(10) . ?
C3 C8 1.375(12) . ?
C3 C4 1.417(12) . ?
C3 C2 1.465(11) . ?
C4 C5 1.384(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C6 C7 1.380(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(11) . ?
C8 H8 0.9500 . ?
Cl2B C7B 1.727(9) . ?
Cl3B C5B 1.749(9) . ?
C3B C8B 1.369(11) . ?
C3B C4B 1.411(11) . ?
C3B C2 1.424(9) . ?
C4B C5B 1.383(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(11) . ?
C6B C7B 1.379(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(10) . ?
C8B H8B 0.9500 . ?
Cl2C C7C 1.726(14) . ?
Cl3C C5C 1.760(14) . ?
C3C C8C 1.376(15) . ?
C3C C4C 1.443(15) . ?
C3C C2 1.499(14) . ?
C4C C5C 1.385(15) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.381(16) . ?
C6C C7C 1.370(15) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.390(15) . ?
C8C H8C 0.9500 . ?
Cl2D C7D 1.738(11) . ?
Cl3D C5D 1.758(10) . ?
C3D C8D 1.367(12) . ?
C3D C4D 1.396(11) . ?
C3D C2 1.435(11) . ?
C4D C5D 1.390(11) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.393(12) . ?
C6D C7D 1.387(12) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.405(11) . ?
C8D H8D 0.9500 . ?
N1 C18 1.488(3) . ?
N1 C9 1.491(3) . ?
N1 H1 1.0000 . ?
N2 C10 1.491(3) . ?
N2 C11 1.518(3) . ?
N2 H2 1.0000 . ?
N3 C14 1.486(3) . ?
N3 C13 1.493(3) . ?
N3 H3 1.0000 . ?
N4 C15 1.498(3) . ?
N4 C16 1.508(3) . ?
N4 H4A 1.0000 . ?
C1 C2 1.210(3) . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C20 1.529(3) . ?
C11 C19 1.530(3) . ?
C11 C12 1.543(3) . ?
C12 C13 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C21 1.535(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.532(4) . ?
C16 C17 1.532(3) . ?
C16 C22 1.542(3) . ?
C17 C18 1.538(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C24 1.527(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 . ?
C27 C28 1.488(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.080(10) . ?
O1 S1 1.442(6) . ?
O2 S1 1.447(6) . ?
O3 S1 1.420(6) . ?
S1 C25 1.827(6) . ?
C25 F2 1.314(9) . ?
C25 F1 1.324(6) . ?
C25 F3 1.334(9) . ?
O1B S1B 1.431(11) . ?
O2B S1B 1.414(10) . ?
O3B S1B 1.438(9) . ?
S1B C25B 1.835(9) . ?
C25B F1B 1.317(11) . ?
C25B F3B 1.320(12) . ?
C25B F2B 1.322(13) . ?
O4 C30 1.4292(10) . ?
O4 C31 1.4300(10) . ?
C29 C30 1.5292(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5297(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O4B C30B 1.4300(10) . ?
O4B C31B 1.4301(10) . ?
C29B C30B 1.5302(10) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.5300(10) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?

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
C1 Cr1 N3 92.62(7) . . ?
C1 Cr1 N1 86.60(7) . . ?
N3 Cr1 N1 179.11(7) . . ?
C1 Cr1 N2 95.41(8) . . ?
N3 Cr1 N2 94.50(7) . . ?
N1 Cr1 N2 85.15(6) . . ?
C1 Cr1 N4 85.41(8) . . ?
N3 Cr1 N4 84.87(7) . . ?
N1 Cr1 N4 95.49(6) . . ?
N2 Cr1 N4 178.99(6) . . ?
C1 Cr1 Cl1 178.11(7) . . ?
N3 Cr1 Cl1 88.08(5) . . ?
N1 Cr1 Cl1 92.72(4) . . ?
N2 Cr1 Cl1 86.28(5) . . ?
N4 Cr1 Cl1 92.91(5) . . ?
C8 C3 C4 117.5(10) . . ?
C8 C3 C2 120.8(12) . . ?
C4 C3 C2 121.7(11) . . ?
C5 C4 C3 121.7(10) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 Cl3 120.8(9) . . ?
C4 C5 Cl3 117.8(9) . . ?
C5 C6 C7 115.5(10) . . ?
C5 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
C6 C7 C8 125.5(11) . . ?
C6 C7 Cl2 112.4(10) . . ?
C8 C7 Cl2 122.1(10) . . ?
C3 C8 C7 118.4(12) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8B C3B C4B 122.0(9) . . ?
C8B C3B C2 124.2(10) . . ?
C4B C3B C2 113.8(10) . . ?
C5B C4B C3B 118.6(9) . . ?
C5B C4B H4B 120.7 . . ?
C3B C4B H4B 120.7 . . ?
C6B C5B C4B 120.0(9) . . ?
C6B C5B Cl3B 120.6(7) . . ?
C4B C5B Cl3B 119.3(8) . . ?
C5B C6B C7B 120.0(8) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C8B 121.9(9) . . ?
C6B C7B Cl2B 118.6(7) . . ?
C8B C7B Cl2B 119.5(8) . . ?
C3B C8B C7B 117.4(11) . . ?
C3B C8B H8B 121.3 . . ?
C7B C8B H8B 121.3 . . ?
C8C C3C C4C 115.0(15) . . ?
C8C C3C C2 116.4(17) . . ?
C4C C3C C2 128.6(17) . . ?
C5C C4C C3C 120.0(16) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C6C C5C C4C 121.9(16) . . ?
C6C C5C Cl3C 116.6(15) . . ?
C4C C5C Cl3C 121.5(16) . . ?
C7C C6C C5C 119.4(17) . . ?
C7C C6C H6C 120.3 . . ?
C5C C6C H6C 120.3 . . ?
C6C C7C C8C 118.8(16) . . ?
C6C C7C Cl2C 117.6(15) . . ?
C8C C7C Cl2C 123.6(16) . . ?
C3C C8C C7C 124.8(17) . . ?
C3C C8C H8C 117.6 . . ?
C7C C8C H8C 117.6 . . ?
C8D C3D C4D 120.0(11) . . ?
C8D C3D C2 119.1(12) . . ?
C4D C3D C2 120.9(12) . . ?
C5D C4D C3D 117.5(12) . . ?
C5D C4D H4D 121.3 . . ?
C3D C4D H4D 121.3 . . ?
C4D C5D C6D 123.1(11) . . ?
C4D C5D Cl3D 113.8(10) . . ?
C6D C5D Cl3D 123.1(9) . . ?
C7D C6D C5D 118.8(11) . . ?
C7D C6D H6D 120.6 . . ?
C5D C6D H6D 120.6 . . ?
C6D C7D C8D 118.1(12) . . ?
C6D C7D Cl2D 122.3(10) . . ?
C8D C7D Cl2D 119.7(11) . . ?
C3D C8D C7D 122.6(13) . . ?
C3D C8D H8D 118.7 . . ?
C7D C8D H8D 118.7 . . ?
C18 N1 C9 115.44(15) . . ?
C18 N1 Cr1 115.14(11) . . ?
C9 N1 Cr1 105.22(11) . . ?
C18 N1 H1 106.8 . . ?
C9 N1 H1 106.8 . . ?
Cr1 N1 H1 106.8 . . ?
C10 N2 C11 115.78(16) . . ?
C10 N2 Cr1 105.67(12) . . ?
C11 N2 Cr1 121.85(13) . . ?
C10 N2 H2 103.8 . . ?
C11 N2 H2 103.8 . . ?
Cr1 N2 H2 103.8 . . ?
C14 N3 C13 115.84(17) . . ?
C14 N3 Cr1 106.53(12) . . ?
C13 N3 Cr1 114.24(12) . . ?
C14 N3 H3 106.5 . . ?
C13 N3 H3 106.5 . . ?
Cr1 N3 H3 106.5 . . ?
C15 N4 C16 117.28(17) . . ?
C15 N4 Cr1 104.74(12) . . ?
C16 N4 Cr1 122.79(12) . . ?
C15 N4 H4A 103.1 . . ?
C16 N4 H4A 103.1 . . ?
Cr1 N4 H4A 103.1 . . ?
C2 C1 Cr1 170.95(19) . . ?
C1 C2 C3B 178.1(3) . . ?
C1 C2 C3D 170.5(3) . . ?
C1 C2 C3 168.3(3) . . ?
C1 C2 C3C 164.9(10) . . ?
N1 C9 C10 107.99(16) . . ?
N1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N1 C9 H9AB 110.1 . . ?
C10 C9 H9AB 110.1 . . ?
H9A C9 H9AB 108.4 . . ?
N2 C10 C9 108.77(16) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C20 111.73(17) . . ?
N2 C11 C19 108.85(19) . . ?
C20 C11 C19 109.38(19) . . ?
N2 C11 C12 107.63(16) . . ?
C20 C11 C12 111.2(2) . . ?
C19 C11 C12 108.0(2) . . ?
C13 C12 C11 119.41(18) . . ?
C13 C12 H12A 107.5 . . ?
C11 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
C11 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
N3 C13 C12 109.01(18) . . ?
N3 C13 C21 111.85(18) . . ?
C12 C13 C21 110.3(2) . . ?
N3 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C21 C13 H13 108.5 . . ?
N3 C14 C15 108.59(17) . . ?
N3 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N4 C15 C14 107.43(18) . . ?
N4 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
N4 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N4 C16 C23 111.82(18) . . ?
N4 C16 C17 108.36(17) . . ?
C23 C16 C17 111.29(19) . . ?
N4 C16 C22 108.41(19) . . ?
C23 C16 C22 109.3(2) . . ?
C17 C16 C22 107.51(19) . . ?
C16 C17 C18 119.51(16) . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 107.0 . . ?
N1 C18 C24 111.70(17) . . ?
N1 C18 C17 110.15(16) . . ?
C24 C18 C17 109.64(16) . . ?
N1 C18 H18 108.4 . . ?
C24 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C27 180.0 . . ?
O3 S1 O1 114.9(6) . . ?
O3 S1 O2 114.0(4) . . ?
O1 S1 O2 115.3(5) . . ?
O3 S1 C25 103.9(4) . . ?
O1 S1 C25 103.5(4) . . ?
O2 S1 C25 103.0(4) . . ?
F2 C25 F1 109.0(6) . . ?
F2 C25 F3 108.0(6) . . ?
F1 C25 F3 106.6(6) . . ?
F2 C25 S1 110.9(5) . . ?
F1 C25 S1 111.1(4) . . ?
F3 C25 S1 111.2(5) . . ?
O2B S1B O1B 115.3(9) . . ?
O2B S1B O3B 117.8(7) . . ?
O1B S1B O3B 114.9(10) . . ?
O2B S1B C25B 102.7(7) . . ?
O1B S1B C25B 103.6(7) . . ?
O3B S1B C25B 98.8(6) . . ?
F1B C25B F3B 109.2(10) . . ?
F1B C25B F2B 109.8(10) . . ?
F3B C25B F2B 105.7(8) . . ?
F1B C25B S1B 110.7(6) . . ?
F3B C25B S1B 111.1(7) . . ?
F2B C25B S1B 110.3(9) . . ?
C30 O4 C31 112.2(6) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C29 106.3(6) . . ?
O4 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
O4 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O4 C31 C32 104.8(8) . . ?
O4 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30B O4B C31B 111.1(12) . . ?
C30B C29B H29D 109.5 . . ?
C30B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C30B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O4B C30B C29B 102.7(13) . . ?
O4B C30B H30C 111.2 . . ?
C29B C30B H30C 111.2 . . ?
O4B C30B H30D 111.2 . . ?
C29B C30B H30D 111.2 . . ?
H30C C30B H30D 109.1 . . ?
O4B C31B C32B 112.2(16) . . ?
O4B C31B H31C 109.2 . . ?
C32B C31B H31C 109.2 . . ?
O4B C31B H31D 109.2 . . ?
C32B C31B H31D 109.2 . . ?
H31C C31B H31D 107.9 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?

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
C8 C3 C4 C5 0.7(6) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 Cl3 179.7(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
Cl3 C5 C6 C7 180.0(3) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C5 C6 C7 Cl2 180.0(3) . . . . ?
C4 C3 C8 C7 -0.8(6) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
Cl2 C7 C8 C3 -179.7(3) . . . . ?
C8B C3B C4B C5B 0.0(6) . . . . ?
C2 C3B C4B C5B 179.3(3) . . . . ?
C3B C4B C5B C6B 0.5(6) . . . . ?
C3B C4B C5B Cl3B 179.8(3) . . . . ?
C4B C5B C6B C7B -0.6(6) . . . . ?
Cl3B C5B C6B C7B -179.9(3) . . . . ?
C5B C6B C7B C8B 0.1(6) . . . . ?
C5B C6B C7B Cl2B -179.7(3) . . . . ?
C4B C3B C8B C7B -0.5(6) . . . . ?
C2 C3B C8B C7B -179.7(3) . . . . ?
C6B C7B C8B C3B 0.4(6) . . . . ?
Cl2B C7B C8B C3B -179.7(3) . . . . ?
C8C C3C C4C C5C 0.2(6) . . . . ?
C2 C3C C4C C5C 179.9(4) . . . . ?
C3C C4C C5C C6C 0.0(6) . . . . ?
C3C C4C C5C Cl3C 179.9(3) . . . . ?
C4C C5C C6C C7C -0.1(7) . . . . ?
Cl3C C5C C6C C7C 180.0(3) . . . . ?
C5C C6C C7C C8C 0.0(6) . . . . ?
C5C C6C C7C Cl2C -180.0(3) . . . . ?
C4C C3C C8C C7C -0.2(6) . . . . ?
C2 C3C C8C C7C 180.0(4) . . . . ?
C6C C7C C8C C3C 0.1(7) . . . . ?
Cl2C C7C C8C C3C -179.9(3) . . . . ?
C8D C3D C4D C5D 0.4(6) . . . . ?
C2 C3D C4D C5D 179.5(3) . . . . ?
C3D C4D C5D C6D -0.2(6) . . . . ?
C3D C4D C5D Cl3D 179.9(3) . . . . ?
C4D C5D C6D C7D -0.1(6) . . . . ?
Cl3D C5D C6D C7D 179.8(3) . . . . ?
C5D C6D C7D C8D 0.1(6) . . . . ?
C5D C6D C7D Cl2D -180.0(3) . . . . ?
C4D C3D C8D C7D -0.4(6) . . . . ?
C2 C3D C8D C7D -179.5(3) . . . . ?
C6D C7D C8D C3D 0.1(6) . . . . ?
Cl2D C7D C8D C3D -179.8(3) . . . . ?
C8 C3 C2 C1 90(4) . . . . ?
C4 C3 C2 C1 -89(4) . . . . ?
C8C C3C C2 C1 172.6(12) . . . . ?
C4C C3C C2 C1 -7.2(15) . . . . ?
C18 N1 C9 C10 -173.11(15) . . . . ?
Cr1 N1 C9 C10 -45.02(17) . . . . ?
C11 N2 C10 C9 -178.28(17) . . . . ?
Cr1 N2 C10 C9 -40.20(19) . . . . ?
N1 C9 C10 N2 58.9(2) . . . . ?
C10 N2 C11 C20 52.5(3) . . . . ?
Cr1 N2 C11 C20 -78.3(2) . . . . ?
C10 N2 C11 C19 -68.4(2) . . . . ?
Cr1 N2 C11 C19 160.83(15) . . . . ?
C10 N2 C11 C12 174.84(18) . . . . ?
Cr1 N2 C11 C12 44.1(2) . . . . ?
N2 C11 C12 C13 -66.8(2) . . . . ?
C20 C11 C12 C13 55.8(3) . . . . ?
C19 C11 C12 C13 175.8(2) . . . . ?
C14 N3 C13 C12 174.36(16) . . . . ?
Cr1 N3 C13 C12 -61.26(18) . . . . ?
C14 N3 C13 C21 52.1(3) . . . . ?
Cr1 N3 C13 C21 176.52(17) . . . . ?
C11 C12 C13 N3 79.5(2) . . . . ?
C11 C12 C13 C21 -157.4(2) . . . . ?
C13 N3 C14 C15 169.59(17) . . . . ?
Cr1 N3 C14 C15 41.30(19) . . . . ?
C16 N4 C15 C14 -175.18(18) . . . . ?
Cr1 N4 C15 C14 44.84(19) . . . . ?
N3 C14 C15 N4 -59.4(2) . . . . ?
C15 N4 C16 C23 -49.1(2) . . . . ?
Cr1 N4 C16 C23 83.2(2) . . . . ?
C15 N4 C16 C17 -172.16(18) . . . . ?
Cr1 N4 C16 C17 -39.9(2) . . . . ?
C15 N4 C16 C22 71.4(2) . . . . ?
Cr1 N4 C16 C22 -156.27(17) . . . . ?
N4 C16 C17 C18 66.4(2) . . . . ?
C23 C16 C17 C18 -57.0(3) . . . . ?
C22 C16 C17 C18 -176.7(2) . . . . ?
C9 N1 C18 C24 -57.6(2) . . . . ?
Cr1 N1 C18 C24 179.45(13) . . . . ?
C9 N1 C18 C17 -179.66(15) . . . . ?
Cr1 N1 C18 C17 57.36(17) . . . . ?
C16 C17 C18 N1 -79.4(2) . . . . ?
C16 C17 C18 C24 157.30(19) . . . . ?
O3 S1 C25 F2 -175.0(5) . . . . ?
O1 S1 C25 F2 64.6(6) . . . . ?
O2 S1 C25 F2 -55.8(6) . . . . ?
O3 S1 C25 F1 63.7(7) . . . . ?
O1 S1 C25 F1 -56.7(7) . . . . ?
O2 S1 C25 F1 -177.1(6) . . . . ?
O3 S1 C25 F3 -54.8(6) . . . . ?
O1 S1 C25 F3 -175.2(6) . . . . ?
O2 S1 C25 F3 64.4(7) . . . . ?
O2B S1B C25B F1B -177.1(9) . . . . ?
O1B S1B C25B F1B -56.8(12) . . . . ?
O3B S1B C25B F1B 61.7(10) . . . . ?
O2B S1B C25B F3B 61.4(10) . . . . ?
O1B S1B C25B F3B -178.2(11) . . . . ?
O3B S1B C25B F3B -59.8(10) . . . . ?
O2B S1B C25B F2B -55.5(10) . . . . ?
O1B S1B C25B F2B 64.9(12) . . . . ?
O3B S1B C25B F2B -176.7(9) . . . . ?
C31 O4 C30 C29 -179.6(9) . . . . ?
C30 O4 C31 C32 173.6(10) . . . . ?
C31B O4B C30B C29B 172.8(18) . . . . ?
C30B O4B C31B C32B -178(2) . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.074



