# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_frcrbpop2
_database_code_depnum_ccdc_archive 'CCDC 2380706'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-10 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         ?
_chemical_formula_sum            'C33 H24 Cr F9 N6 O14 S3'
_chemical_formula_weight         1047.76

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'
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/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                   15.110(3)
_cell_length_b                   13.307(3)
_cell_length_c                   19.705(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90
_cell_volume                     3915.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23511
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.49

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87324
_exptl_absorpt_correction_T_max  1.09045
_exptl_absorpt_process_details   
;
MULABS
R. H. Blessing, Acta Crystallogr. A 1995, 51, 33-38.
with PLATON
A. L. Spek, Acta Crystallogr. D 2009, 65, 148-155.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31536
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         28.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9445
_reflns_number_gt                6425
_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       
;
X-Area WinXpose 2.0.25.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+9.3398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9445
_refine_ls_number_parameters     601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.012
_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 0.46187(3) 0.65637(4) 0.76881(3) 0.01429(12) Uani 1 1 d . . . . .
O1 O 0.35276(15) 0.77073(18) 0.86446(13) 0.0198(5) Uani 1 1 d . . . . .
O2 O 0.60035(15) 0.82706(19) 0.75422(13) 0.0217(5) Uani 1 1 d . . . . .
O3 O 0.60158(15) 0.51953(18) 0.71177(13) 0.0195(5) Uani 1 1 d . . . . .
O4 O 0.30203(15) 0.50950(18) 0.74385(13) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.41928(17) 0.6137(2) 0.85829(15) 0.0163(6) Uani 1 1 d . . . . .
N2 N 0.47645(17) 0.7970(2) 0.80993(15) 0.0168(6) Uani 1 1 d . . . . .
N3 N 0.50573(17) 0.7166(2) 0.68465(15) 0.0165(6) Uani 1 1 d . . . . .
N4 N 0.59059(17) 0.6156(2) 0.80963(15) 0.0160(6) Uani 1 1 d . . . . .
N5 N 0.45103(18) 0.5161(2) 0.72669(15) 0.0173(6) Uani 1 1 d . . . . .
N6 N 0.33275(18) 0.6775(2) 0.72327(15) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.4370(2) 0.5204(3) 0.88563(18) 0.0175(7) Uani 1 1 d . . . . .
H1 H 0.473120 0.475851 0.864007 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4046(2) 0.4888(3) 0.94304(19) 0.0199(7) Uani 1 1 d . . . . .
H2 H 0.417338 0.423020 0.960647 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3523(2) 0.5546(3) 0.97547(18) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.329001 0.533971 1.015362 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3350(2) 0.6496(3) 0.94902(18) 0.0193(7) Uani 1 1 d . . . . .
H4 H 0.299500 0.695720 0.969908 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3709(2) 0.6755(2) 0.89128(17) 0.0157(7) Uani 1 1 d . . . . .
C6 C 0.4240(2) 0.8308(3) 0.85451(18) 0.0187(7) Uani 1 1 d . . . . .
C7 C 0.4358(2) 0.9209(3) 0.88845(19) 0.0220(7) Uani 1 1 d . . . . .
H7 H 0.396189 0.941991 0.918707 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5075(2) 0.9801(3) 0.8771(2) 0.0239(8) Uani 1 1 d . . . . .
H8 H 0.518704 1.042323 0.900453 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5625(2) 0.9480(3) 0.83177(19) 0.0228(8) Uani 1 1 d . . . . .
H9 H 0.612381 0.987292 0.823876 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5439(2) 0.8581(3) 0.79813(18) 0.0189(7) Uani 1 1 d . . . . .
C11 C 0.5710(2) 0.7854(3) 0.69093(19) 0.0183(7) Uani 1 1 d . . . . .
C12 C 0.6161(2) 0.8126(3) 0.6384(2) 0.0235(8) Uani 1 1 d . . . . .
H12 H 0.663583 0.860054 0.645621 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5908(2) 0.7697(3) 0.5752(2) 0.0242(8) Uani 1 1 d . . . . .
H13 H 0.622274 0.784991 0.538321 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5186(2) 0.7033(3) 0.5656(2) 0.0222(7) Uani 1 1 d . . . . .
H14 H 0.498180 0.675547 0.521537 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4778(2) 0.6790(3) 0.62052(18) 0.0185(7) Uani 1 1 d . . . . .
H15 H 0.428165 0.634312 0.613885 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6318(2) 0.6531(3) 0.87116(18) 0.0188(7) Uani 1 1 d . . . . .
H16 H 0.597658 0.691410 0.898500 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7214(2) 0.6369(3) 0.89467(19) 0.0225(8) Uani 1 1 d . . . . .
H17 H 0.748805 0.665241 0.936954 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7712(2) 0.5783(3) 0.85555(19) 0.0224(8) Uani 1 1 d . . . . .
H18 H 0.833252 0.567340 0.870324 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7291(2) 0.5367(3) 0.79540(19) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.761028 0.494423 0.768760 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6393(2) 0.5573(3) 0.77424(17) 0.0169(7) Uani 1 1 d . . . . .
C21 C 0.5197(2) 0.4718(3) 0.70234(18) 0.0188(7) Uani 1 1 d . . . . .
C22 C 0.5125(2) 0.3837(3) 0.66574(19) 0.0227(8) Uani 1 1 d . . . . .
H22 H 0.561935 0.357158 0.647043 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4309(2) 0.3348(3) 0.65702(19) 0.0245(8) Uani 1 1 d . . . . .
H23 H 0.423950 0.272696 0.633068 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3594(2) 0.3765(3) 0.68321(19) 0.0222(8) Uani 1 1 d . . . . .
H24 H 0.303080 0.343282 0.678466 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3723(2) 0.4676(3) 0.71635(18) 0.0180(7) Uani 1 1 d . . . . .
C26 C 0.2726(2) 0.6041(3) 0.72364(18) 0.0186(7) Uani 1 1 d . . . . .
C27 C 0.1811(2) 0.6178(3) 0.70710(19) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.140272 0.565336 0.712887 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1512(2) 0.7102(3) 0.6820(2) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.088844 0.722530 0.669750 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2130(2) 0.7858(3) 0.67466(19) 0.0233(8) Uani 1 1 d . . . . .
H29 H 0.193656 0.848522 0.654701 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3024(2) 0.7680(3) 0.69672(19) 0.0206(7) Uani 1 1 d . . . . .
H30 H 0.344237 0.820353 0.693383 0.025 Uiso 1 1 calc R U . . .
S3 S 0.42397(6) 0.03875(7) 0.63484(5) 0.02188(19) Uani 1 1 d . . . . .
F7 F 0.44299(17) -0.0851(2) 0.53447(14) 0.0452(7) Uani 1 1 d . . . . .
F8 F 0.35332(14) 0.03741(17) 0.50425(11) 0.0302(5) Uani 1 1 d . . . . .
F9 F 0.31115(15) -0.08484(17) 0.56323(12) 0.0344(6) Uani 1 1 d . . . . .
O11 O 0.50216(19) 0.0893(3) 0.61939(16) 0.0433(8) Uani 1 1 d . . . . .
O12 O 0.35123(19) 0.1042(2) 0.64382(15) 0.0344(7) Uani 1 1 d . . . . .
O13 O 0.43976(18) -0.0420(2) 0.68408(14) 0.0305(6) Uani 1 1 d . . . . .
C33 C 0.3810(2) -0.0271(3) 0.55505(19) 0.0236(8) Uani 1 1 d . . . . .
S1 S 0.88363(5) 0.79183(6) 0.63600(5) 0.01774(17) Uani 1 1 d . . . . .
F1 F 0.78501(15) 0.65017(17) 0.67797(12) 0.0320(5) Uani 1 1 d . . . . .
F2 F 0.80614(15) 0.77822(17) 0.74583(11) 0.0299(5) Uani 1 1 d . . . . .
F3 F 0.91246(15) 0.67145(18) 0.74257(12) 0.0340(5) Uani 1 1 d . . . . .
O5 O 0.80300(16) 0.8366(2) 0.60103(14) 0.0287(6) Uani 1 1 d . . . . .
O6 O 0.94602(19) 0.8616(2) 0.67330(14) 0.0325(7) Uani 1 1 d . . . . .
O7 O 0.92435(17) 0.7174(2) 0.59780(14) 0.0267(6) Uani 1 1 d . . . . .
C31 C 0.8453(2) 0.7191(3) 0.70426(19) 0.0228(8) Uani 1 1 d . . . . .
S2 S 0.74859(6) 0.40771(7) 0.47668(5) 0.02070(18) Uani 1 1 d . . . . .
F4 F 0.61376(16) 0.4852(3) 0.52686(17) 0.0606(9) Uani 1 1 d . . . . .
F5 F 0.72820(19) 0.4536(3) 0.60247(14) 0.0728(11) Uani 1 1 d . . . . .
F6 F 0.7305(2) 0.5806(2) 0.5359(2) 0.0702(10) Uani 1 1 d . . . . .
O8 O 0.7142(2) 0.3105(2) 0.48748(18) 0.0430(8) Uani 1 1 d . . . . .
O9 O 0.84428(17) 0.4192(2) 0.49516(15) 0.0311(6) Uani 1 1 d . . . . .
O10 O 0.71177(18) 0.4536(2) 0.41273(14) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.7033(3) 0.4859(4) 0.5387(2) 0.0407(11) Uani 1 1 d . . . . .
O14 O 0.96220(12) 0.24858(18) 0.50656(13) 0.0272(6) Uani 1 1 d D . . . .
H14A H 0.9997(3) 0.2579(17) 0.4780(2) 0.041 Uiso 1 1 d D U . . .
H14B H 0.9259(4) 0.2985(3) 0.4961(11) 0.041 Uiso 1 1 d D 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 N6 2.038(3) . ?
Cr1 N2 2.038(3) . ?
Cr1 N5 2.039(3) . ?
Cr1 N3 2.042(3) . ?
Cr1 N1 2.048(3) . ?
Cr1 N4 2.060(3) . ?
O1 C6 1.378(4) . ?
O1 C5 1.384(4) . ?
O2 C10 1.369(4) . ?
O2 C11 1.375(4) . ?
O3 C20 1.370(4) . ?
O3 C21 1.377(4) . ?
O4 C26 1.373(4) . ?
O4 C25 1.382(4) . ?
N1 C5 1.334(4) . ?
N1 C1 1.364(4) . ?
N2 C6 1.347(4) . ?
N2 C10 1.352(4) . ?
N3 C11 1.337(4) . ?
N3 C15 1.365(4) . ?
N4 C20 1.337(4) . ?
N4 C16 1.369(4) . ?
N5 C25 1.341(4) . ?
N5 C21 1.344(4) . ?
N6 C26 1.336(4) . ?
N6 C30 1.364(4) . ?
C1 C2 1.367(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.378(5) . ?
C6 C7 1.371(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.378(5) . ?
C9 C10 1.375(5) . ?
C11 C12 1.373(5) . ?
C12 C13 1.369(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.365(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.373(5) . ?
C19 C20 1.384(4) . ?
C21 C22 1.373(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.377(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.375(5) . ?
C28 C29 1.395(5) . ?
C29 C30 1.373(5) . ?
S3 O11 1.432(3) . ?
S3 O12 1.434(3) . ?
S3 O13 1.443(3) . ?
S3 C33 1.830(4) . ?
F7 C33 1.325(4) . ?
F8 C33 1.336(4) . ?
F9 C33 1.335(4) . ?
S1 O5 1.434(3) . ?
S1 O7 1.438(3) . ?
S1 O6 1.441(3) . ?
S1 C31 1.822(4) . ?
F1 C31 1.340(4) . ?
F2 C31 1.338(4) . ?
F3 C31 1.329(4) . ?
S2 O8 1.422(3) . ?
S2 O10 1.434(3) . ?
S2 O9 1.444(3) . ?
S2 C32 1.817(5) . ?
F4 C32 1.337(5) . ?
F5 C32 1.326(6) . ?
F6 C32 1.329(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cr1 N2 94.92(11) . . ?
N6 Cr1 N5 86.31(11) . . ?
N2 Cr1 N5 178.24(12) . . ?
N6 Cr1 N3 89.79(11) . . ?
N2 Cr1 N3 86.19(12) . . ?
N5 Cr1 N3 92.56(12) . . ?
N6 Cr1 N1 90.65(11) . . ?
N2 Cr1 N1 86.63(11) . . ?
N5 Cr1 N1 94.62(12) . . ?
N3 Cr1 N1 172.82(12) . . ?
N6 Cr1 N4 172.30(12) . . ?
N2 Cr1 N4 92.78(11) . . ?
N5 Cr1 N4 86.00(11) . . ?
N3 Cr1 N4 90.90(11) . . ?
N1 Cr1 N4 89.63(11) . . ?
C6 O1 C5 118.1(2) . . ?
C10 O2 C11 123.3(3) . . ?
C20 O3 C21 122.1(3) . . ?
C26 O4 C25 119.4(3) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Cr1 121.1(2) . . ?
C1 N1 Cr1 121.6(2) . . ?
C6 N2 C10 116.5(3) . . ?
C6 N2 Cr1 121.8(2) . . ?
C10 N2 Cr1 121.5(2) . . ?
C11 N3 C15 117.1(3) . . ?
C11 N3 Cr1 121.4(2) . . ?
C15 N3 Cr1 121.0(2) . . ?
C20 N4 C16 117.4(3) . . ?
C20 N4 Cr1 120.8(2) . . ?
C16 N4 Cr1 121.6(2) . . ?
C25 N5 C21 116.7(3) . . ?
C25 N5 Cr1 121.1(2) . . ?
C21 N5 Cr1 121.9(2) . . ?
C26 N6 C30 117.3(3) . . ?
C26 N6 Cr1 120.2(2) . . ?
C30 N6 Cr1 122.3(2) . . ?
N1 C1 C2 122.3(3) . . ?
C1 C2 C3 119.0(3) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 C5 117.8(3) . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 O1 118.0(3) . . ?
C4 C5 O1 117.7(3) . . ?
N2 C6 C7 124.3(3) . . ?
N2 C6 O1 116.7(3) . . ?
C7 C6 O1 118.9(3) . . ?
C6 C7 C8 117.7(3) . . ?
C9 C8 C7 119.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
N2 C10 O2 119.1(3) . . ?
N2 C10 C9 122.9(3) . . ?
O2 C10 C9 117.8(3) . . ?
N3 C11 C12 123.7(3) . . ?
N3 C11 O2 119.4(3) . . ?
C12 C11 O2 116.7(3) . . ?
C13 C12 C11 118.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
C15 C14 C13 118.8(3) . . ?
N3 C15 C14 122.3(3) . . ?
N4 C16 C17 122.1(3) . . ?
C16 C17 C18 119.1(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 118.8(3) . . ?
N4 C20 O3 119.7(3) . . ?
N4 C20 C19 123.4(3) . . ?
O3 C20 C19 116.8(3) . . ?
N5 C21 C22 124.0(3) . . ?
N5 C21 O3 118.4(3) . . ?
C22 C21 O3 117.5(3) . . ?
C21 C22 C23 117.7(3) . . ?
C22 C23 C24 120.0(3) . . ?
C25 C24 C23 117.8(3) . . ?
N5 C25 C24 123.7(3) . . ?
N5 C25 O4 117.6(3) . . ?
C24 C25 O4 118.6(3) . . ?
N6 C26 O4 118.8(3) . . ?
N6 C26 C27 123.9(3) . . ?
O4 C26 C27 117.2(3) . . ?
C28 C27 C26 117.7(3) . . ?
C27 C28 C29 119.6(3) . . ?
C30 C29 C28 119.0(4) . . ?
N6 C30 C29 122.0(3) . . ?
O11 S3 O12 114.4(2) . . ?
O11 S3 O13 115.86(18) . . ?
O12 S3 O13 114.84(18) . . ?
O11 S3 C33 103.77(18) . . ?
O12 S3 C33 102.66(17) . . ?
O13 S3 C33 102.78(17) . . ?
F7 C33 F9 108.1(3) . . ?
F7 C33 F8 107.4(3) . . ?
F9 C33 F8 107.4(3) . . ?
F7 C33 S3 111.6(3) . . ?
F9 C33 S3 110.8(3) . . ?
F8 C33 S3 111.4(2) . . ?
O5 S1 O7 115.76(17) . . ?
O5 S1 O6 114.76(18) . . ?
O7 S1 O6 114.29(17) . . ?
O5 S1 C31 103.44(16) . . ?
O7 S1 C31 103.33(17) . . ?
O6 S1 C31 102.86(17) . . ?
F3 C31 F2 107.7(3) . . ?
F3 C31 F1 107.9(3) . . ?
F2 C31 F1 107.5(3) . . ?
F3 C31 S1 111.8(3) . . ?
F2 C31 S1 111.1(2) . . ?
F1 C31 S1 110.6(3) . . ?
O8 S2 O10 114.69(18) . . ?
O8 S2 O9 115.69(18) . . ?
O10 S2 O9 114.52(18) . . ?
O8 S2 C32 103.6(2) . . ?
O10 S2 C32 102.2(2) . . ?
O9 S2 C32 103.64(18) . . ?
F5 C32 F6 107.6(4) . . ?
F5 C32 F4 107.2(4) . . ?
F6 C32 F4 108.1(4) . . ?
F5 C32 S2 111.8(4) . . ?
F6 C32 S2 111.3(3) . . ?
F4 C32 S2 110.7(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
C5 N1 C1 C2 2.2(5) . . . . ?
Cr1 N1 C1 C2 -176.0(2) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C1 N1 C5 C4 -2.8(5) . . . . ?
Cr1 N1 C5 C4 175.5(2) . . . . ?
C1 N1 C5 O1 179.6(3) . . . . ?
Cr1 N1 C5 O1 -2.1(4) . . . . ?
C3 C4 C5 N1 1.9(5) . . . . ?
C3 C4 C5 O1 179.4(3) . . . . ?
C6 O1 C5 N1 -56.3(4) . . . . ?
C6 O1 C5 C4 126.0(3) . . . . ?
C10 N2 C6 C7 -1.0(5) . . . . ?
Cr1 N2 C6 C7 173.9(3) . . . . ?
C10 N2 C6 O1 177.3(3) . . . . ?
Cr1 N2 C6 O1 -7.9(4) . . . . ?
C5 O1 C6 N2 61.9(4) . . . . ?
C5 O1 C6 C7 -119.7(3) . . . . ?
N2 C6 C7 C8 -1.3(5) . . . . ?
O1 C6 C7 C8 -179.5(3) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C6 N2 C10 O2 178.9(3) . . . . ?
Cr1 N2 C10 O2 4.0(4) . . . . ?
C6 N2 C10 C9 3.3(5) . . . . ?
Cr1 N2 C10 C9 -171.5(3) . . . . ?
C11 O2 C10 N2 46.7(5) . . . . ?
C11 O2 C10 C9 -137.5(3) . . . . ?
C8 C9 C10 N2 -3.3(5) . . . . ?
C8 C9 C10 O2 -178.9(3) . . . . ?
C15 N3 C11 C12 -6.2(5) . . . . ?
Cr1 N3 C11 C12 165.6(3) . . . . ?
C15 N3 C11 O2 178.8(3) . . . . ?
Cr1 N3 C11 O2 -9.4(4) . . . . ?
C10 O2 C11 N3 -43.7(5) . . . . ?
C10 O2 C11 C12 141.0(3) . . . . ?
N3 C11 C12 C13 2.4(5) . . . . ?
O2 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C12 C13 C14 C15 -3.3(5) . . . . ?
C11 N3 C15 C14 5.2(5) . . . . ?
Cr1 N3 C15 C14 -166.6(3) . . . . ?
C13 C14 C15 N3 -0.6(5) . . . . ?
C20 N4 C16 C17 3.7(5) . . . . ?
Cr1 N4 C16 C17 -171.4(3) . . . . ?
N4 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C17 C18 C19 C20 2.4(5) . . . . ?
C16 N4 C20 O3 -178.8(3) . . . . ?
Cr1 N4 C20 O3 -3.7(4) . . . . ?
C16 N4 C20 C19 -2.6(5) . . . . ?
Cr1 N4 C20 C19 172.5(3) . . . . ?
C21 O3 C20 N4 -49.3(4) . . . . ?
C21 O3 C20 C19 134.3(3) . . . . ?
C18 C19 C20 N4 -0.4(5) . . . . ?
C18 C19 C20 O3 175.9(3) . . . . ?
C25 N5 C21 C22 2.8(5) . . . . ?
Cr1 N5 C21 C22 -171.2(3) . . . . ?
C25 N5 C21 O3 179.8(3) . . . . ?
Cr1 N5 C21 O3 5.7(4) . . . . ?
C20 O3 C21 N5 48.1(4) . . . . ?
C20 O3 C21 C22 -134.7(3) . . . . ?
N5 C21 C22 C23 -4.0(5) . . . . ?
O3 C21 C22 C23 179.1(3) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C21 N5 C25 C24 0.5(5) . . . . ?
Cr1 N5 C25 C24 174.6(3) . . . . ?
C21 N5 C25 O4 177.0(3) . . . . ?
Cr1 N5 C25 O4 -8.9(4) . . . . ?
C23 C24 C25 N5 -2.4(5) . . . . ?
C23 C24 C25 O4 -178.9(3) . . . . ?
C26 O4 C25 N5 60.2(4) . . . . ?
C26 O4 C25 C24 -123.1(3) . . . . ?
C30 N6 C26 O4 173.8(3) . . . . ?
Cr1 N6 C26 O4 -11.5(4) . . . . ?
C30 N6 C26 C27 -8.6(5) . . . . ?
Cr1 N6 C26 C27 166.1(3) . . . . ?
C25 O4 C26 N6 -48.3(4) . . . . ?
C25 O4 C26 C27 133.9(3) . . . . ?
N6 C26 C27 C28 7.0(6) . . . . ?
O4 C26 C27 C28 -175.3(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 -4.0(5) . . . . ?
C26 N6 C30 C29 3.6(5) . . . . ?
Cr1 N6 C30 C29 -170.9(3) . . . . ?
C28 C29 C30 N6 2.5(6) . . . . ?
O11 S3 C33 F7 54.5(3) . . . . ?
O12 S3 C33 F7 174.0(3) . . . . ?
O13 S3 C33 F7 -66.5(3) . . . . ?
O11 S3 C33 F9 175.0(3) . . . . ?
O12 S3 C33 F9 -65.5(3) . . . . ?
O13 S3 C33 F9 54.0(3) . . . . ?
O11 S3 C33 F8 -65.5(3) . . . . ?
O12 S3 C33 F8 53.9(3) . . . . ?
O13 S3 C33 F8 173.4(2) . . . . ?
O5 S1 C31 F3 179.9(3) . . . . ?
O7 S1 C31 F3 58.8(3) . . . . ?
O6 S1 C31 F3 -60.4(3) . . . . ?
O5 S1 C31 F2 -59.8(3) . . . . ?
O7 S1 C31 F2 179.2(2) . . . . ?
O6 S1 C31 F2 60.0(3) . . . . ?
O5 S1 C31 F1 59.6(3) . . . . ?
O7 S1 C31 F1 -61.5(3) . . . . ?
O6 S1 C31 F1 179.3(2) . . . . ?
O8 S2 C32 F5 58.9(3) . . . . ?
O10 S2 C32 F5 178.4(3) . . . . ?
O9 S2 C32 F5 -62.3(4) . . . . ?
O8 S2 C32 F6 179.2(3) . . . . ?
O10 S2 C32 F6 -61.3(3) . . . . ?
O9 S2 C32 F6 58.0(4) . . . . ?
O8 S2 C32 F4 -60.6(4) . . . . ?
O10 S2 C32 F4 58.9(4) . . . . ?
O9 S2 C32 F4 178.2(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
C1 H1 O6 0.95 2.15 3.094(4) 172.2 2_646 yes
C2 H2 O14 0.95 2.51 3.459(4) 176.1 4_566 yes
C4 H4 O5 0.95 2.61 3.112(4) 113.3 4_576 yes
C7 H7 O9 0.95 2.58 3.429(5) 148.8 4_576 yes
C12 H12 O5 0.95 2.42 3.043(4) 122.6 . yes
C15 H15 S2 0.95 3.03 3.832(4) 143.4 3_666 yes
C15 H15 O10 0.95 2.40 3.342(4) 169.8 3_666 yes
C16 H16 O14 0.95 2.33 3.239(4) 160.7 2_656 yes
C17 H17 O8 0.95 2.45 3.315(5) 150.9 2_656 yes
C24 H24 O1 0.95 2.57 3.494(4) 165.9 2_546 yes
C30 H30 O13 0.95 2.36 3.305(5) 176.0 1_565 yes
O14 H14A O7 0.866(5) 2.046(6) 2.908(3) 173.4(6) 3_766 yes
O14 H14B O9 0.866(5) 2.023(6) 2.873(4) 167(2) . yes

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_frbptp
_database_code_depnum_ccdc_archive 'CCDC 2380708'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H11 N3 S2'
_chemical_formula_weight         297.39

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'
S S 0.1246 0.1234 '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                   12.378(3)
_cell_length_b                   9.0617(18)
_cell_length_c                   12.393(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.98(3)
_cell_angle_gamma                90
_cell_volume                     1369.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7272
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      28.06

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.820
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    0.380
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_T_max  0.8808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.2425
-1 -1 0 0.2425
0 0 1 0.4110
0 0 -1 0.4110
2 -1 0 0.2545
-2 1 0 0.2545
_exptl_absorpt_process_details   STOE
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3504
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         27.841
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1621
_reflns_number_gt                1433
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.4766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1621
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
S1 S 0.34179(3) 0.69387(4) 0.35550(3) 0.02426(14) Uani 1 1 d . . . . .
N1 N 0.15767(11) 0.54014(16) 0.34725(10) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.64882(19) 0.250000 0.0201(3) Uani 1 2 d S T P . .
C1 C 0.08993(13) 0.45087(19) 0.38973(13) 0.0274(3) Uani 1 1 d . . . . .
H1 H 0.021056 0.428074 0.346047 0.033 Uiso 1 1 calc R U . . .
C2 C 0.11391(13) 0.38981(18) 0.49314(13) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.062955 0.326514 0.519277 0.031 Uiso 1 1 calc R U . . .
C3 C 0.21301(15) 0.4224(2) 0.55757(14) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.231848 0.382539 0.629270 0.037 Uiso 1 1 calc R U . . .
C4 C 0.28500(13) 0.5149(2) 0.51552(13) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.354063 0.539992 0.557894 0.034 Uiso 1 1 calc R U . . .
C5 C 0.25394(12) 0.56964(16) 0.41084(12) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.42793(11) 0.57323(16) 0.29666(11) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.42284(12) 0.41938(16) 0.29743(12) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.368799 0.368822 0.329110 0.025 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.3432(2) 0.250000 0.0219(4) Uani 1 2 d S T P . .
H8 H 0.499999 0.238405 0.250000 0.026 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.7702(15) . ?
S1 C5 1.7828(15) . ?
N1 C5 1.337(2) . ?
N1 C1 1.337(2) . ?
N2 C6 1.3334(17) 2_655 ?
N2 C6 1.3335(17) . ?
C1 C2 1.380(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.396(2) . ?
C7 C8 1.3887(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 102.69(7) . . ?
C5 N1 C1 116.41(13) . . ?
C6 N2 C6 118.18(18) 2_655 . ?
N1 C1 C2 124.03(15) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.67(15) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.53(15) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.52(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.85(14) . . ?
N1 C5 S1 116.13(11) . . ?
C4 C5 S1 119.97(12) . . ?
N2 C6 C7 123.40(14) . . ?
N2 C6 S1 110.94(11) . . ?
C7 C6 S1 125.66(11) . . ?
C8 C7 C6 117.27(14) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C7 C8 C7 120.42(19) 2_655 . ?
C7 C8 H8 119.8 2_655 . ?
C7 C8 H8 119.8 . . ?

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
C5 N1 C1 C2 0.1(2) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 -0.7(2) . . . . ?
C1 N1 C5 S1 -177.87(12) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 S1 177.81(13) . . . . ?
C6 S1 C5 N1 -94.98(12) . . . . ?
C6 S1 C5 C4 87.71(13) . . . . ?
C6 N2 C6 C7 -1.18(10) 2_655 . . . ?
C6 N2 C6 S1 178.98(11) 2_655 . . . ?
C5 S1 C6 N2 179.67(9) . . . . ?
C5 S1 C6 C7 -0.16(14) . . . . ?
N2 C6 C7 C8 2.3(2) . . . . ?
S1 C6 C7 C8 -177.92(9) . . . . ?
C6 C7 C8 C7 -1.05(9) . . . 2_655 ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_FR-Cr-bptp1
_database_code_depnum_ccdc_archive 'CCDC 2380707'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-11-10 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         ?
_chemical_formula_sum            'C35.50 H27 Cr F9 N7 O9.50 S7'
_chemical_formula_weight         1151.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.7224(3)
_cell_length_b                   13.3391(3)
_cell_length_c                   22.8690(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.810(2)
_cell_angle_gamma                90
_cell_volume                     4481.17(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    71563
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      30.95

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.0644
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84775
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         31.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13233
_reflns_number_gt                9804
_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       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13233
_refine_ls_number_parameters     793
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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 0.50458(2) 0.65182(2) 0.23777(2) 0.01715(7) Uani 1 1 d . . . . .
S4 S 0.31513(3) 0.75917(4) 0.28878(2) 0.02214(10) Uani 1 1 d . . . . .
S5 S 0.35207(3) 0.46251(4) 0.25718(2) 0.02377(11) Uani 1 1 d . . . . .
S6 S 0.67653(3) 0.54937(4) 0.16216(2) 0.02506(11) Uani 1 1 d . . . . .
S7 S 0.67256(4) 0.83197(4) 0.24657(2) 0.02491(11) Uani 1 1 d . . . . .
N1 N 0.46062(11) 0.59864(12) 0.31621(7) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.51283(11) 0.50392(12) 0.20702(7) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.55469(12) 0.70262(13) 0.15991(7) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.49364(11) 0.79821(12) 0.26871(7) 0.0193(3) Uani 1 1 d . . . . .
N6 N 0.37660(12) 0.66496(12) 0.19429(7) 0.0223(3) Uani 1 1 d . . . . .
N7 N 0.63326(11) 0.64203(11) 0.27906(6) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.49272(13) 0.64372(14) 0.36660(8) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.536774 0.695398 0.364441 0.025 Uiso 1 1 calc R U . . .
C2 C 0.46427(14) 0.61788(16) 0.42067(8) 0.0254(4) Uani 1 1 d . . . . .
H2 H 0.487048 0.652334 0.454929 0.031 Uiso 1 1 calc R U . . .
C3 C 0.40197(15) 0.54094(18) 0.42433(9) 0.0305(5) Uani 1 1 d . . . . .
H3 H 0.381114 0.521960 0.461170 0.037 Uiso 1 1 calc R U . . .
C4 C 0.37038(14) 0.49190(17) 0.37362(9) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.328543 0.437910 0.375255 0.033 Uiso 1 1 calc R U . . .
C5 C 0.40079(13) 0.52287(14) 0.32031(8) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.44611(14) 0.43569(15) 0.21550(8) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.44419(16) 0.34105(16) 0.19049(10) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.396471 0.295536 0.197451 0.037 Uiso 1 1 calc R U . . .
C8 C 0.51272(17) 0.31399(18) 0.15531(11) 0.0375(5) Uani 1 1 d . . . . .
H8 H 0.512318 0.249882 0.137207 0.045 Uiso 1 1 calc R U . . .
C9 C 0.58200(16) 0.38132(17) 0.14673(10) 0.0317(5) Uani 1 1 d . . . . .
H9 H 0.630078 0.363902 0.122928 0.038 Uiso 1 1 calc R U . . .
C10 C 0.58032(14) 0.47402(15) 0.17321(8) 0.0240(4) Uani 1 1 d . . . . .
C11A C 0.62756(19) 0.6655(2) 0.13640(11) 0.0229(6) Uani 0.806(5) 1 d D . P A 1
C12A C 0.67045(17) 0.71179(17) 0.09161(10) 0.0320(7) Uani 0.806(5) 1 d D . P A
1
H12A H 0.721950 0.681969 0.075687 0.038 Uiso 0.806(5) 1 calc R U P A 1
C13A C 0.63628(17) 0.80311(18) 0.07046(11) 0.0421(9) Uani 0.806(5) 1 d D . P A
1
H13A H 0.665917 0.838017 0.040925 0.051 Uiso 0.806(5) 1 calc R U P A 1
C14A C 0.55961(16) 0.8423(2) 0.09253(11) 0.0368(8) Uani 0.806(5) 1 d D . P A 1
H14A H 0.534065 0.903073 0.077335 0.044 Uiso 0.806(5) 1 calc R U P A 1
C15A C 0.51995(18) 0.7922(2) 0.13714(11) 0.0274(7) Uani 0.806(5) 1 d D . P A 1
H15A H 0.467259 0.819947 0.152725 0.033 Uiso 0.806(5) 1 calc R U P A 1
C11B C 0.6230(4) 0.6406(3) 0.13119(14) 0.030(3) Uani 0.194(5) 1 d D U P A 2
C12B C 0.6549(3) 0.6719(2) 0.07867(14) 0.033(3) Uani 0.194(5) 1 d D U P A 2
H12B H 0.701623 0.635855 0.061072 0.039 Uiso 0.194(5) 1 calc R U P A 2
C13B C 0.6170(2) 0.7576(2) 0.05224(14) 0.040(3) Uani 0.194(5) 1 d D U P A 2
H13B H 0.639530 0.782640 0.017099 0.049 Uiso 0.194(5) 1 calc R U P A 2
C14B C 0.5470(2) 0.8056(3) 0.07726(14) 0.035(3) Uani 0.194(5) 1 d D U P A 2
H14B H 0.518637 0.862287 0.058761 0.042 Uiso 0.194(5) 1 calc R U P A 2
C15B C 0.5182(3) 0.7704(4) 0.12973(14) 0.031(4) Uani 0.194(5) 1 d D U P A 2
H15B H 0.465726 0.800895 0.143935 0.037 Uiso 0.194(5) 1 calc R U P A 2
C16 C 0.65822(14) 0.55373(14) 0.30545(8) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.612544 0.505219 0.311511 0.024 Uiso 1 1 calc R U . . .
C17 C 0.74728(14) 0.53206(15) 0.32373(8) 0.0226(4) Uani 1 1 d . . . . .
H17 H 0.762190 0.470977 0.343459 0.027 Uiso 1 1 calc R U . . .
C18 C 0.81452(14) 0.60081(17) 0.31283(9) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.876767 0.585625 0.322465 0.032 Uiso 1 1 calc R U . . .
C19 C 0.78988(14) 0.69142(16) 0.28785(9) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.834898 0.739979 0.280439 0.029 Uiso 1 1 calc R U . . .
C20 C 0.69831(13) 0.71121(14) 0.27355(8) 0.0206(4) Uani 1 1 d . . . . .
C21 C 0.56700(14) 0.86110(14) 0.27413(8) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.56217(15) 0.95632(15) 0.29800(9) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.615117 0.997048 0.302354 0.032 Uiso 1 1 calc R U . . .
C23 C 0.48030(16) 0.99162(16) 0.31536(10) 0.0308(5) Uani 1 1 d . . . . .
H23 H 0.475594 1.057287 0.330950 0.037 Uiso 1 1 calc R U . . .
C24 C 0.40547(15) 0.92975(16) 0.30965(9) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.348221 0.952526 0.321227 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41388(13) 0.83397(14) 0.28693(8) 0.0206(4) Uani 1 1 d . . . . .
C26 C 0.30445(13) 0.70744(14) 0.21768(8) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.21817(14) 0.70922(15) 0.18885(9) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.168380 0.738476 0.207007 0.030 Uiso 1 1 calc R U . . .
C28 C 0.20585(15) 0.66783(17) 0.13343(9) 0.0293(4) Uani 1 1 d . . . . .
H28 H 0.147583 0.668460 0.112923 0.035 Uiso 1 1 calc R U . . .
C29 C 0.27977(16) 0.62550(17) 0.10835(9) 0.0306(5) Uani 1 1 d . . . . .
H29 H 0.273178 0.596881 0.070259 0.037 Uiso 1 1 calc R U . . .
C30 C 0.36329(15) 0.62559(16) 0.13966(8) 0.0270(4) Uani 1 1 d . . . . .
H30 H 0.413835 0.596715 0.122126 0.032 Uiso 1 1 calc R U . . .
S1 S 0.11675(4) 0.53292(4) 0.34112(2) 0.03187(13) Uani 1 1 d . . . . .
C31 C 0.12961(18) 0.5720(2) 0.41811(11) 0.0402(6) Uani 1 1 d . . . . .
F1A F 0.2134(8) 0.5693(11) 0.4420(4) 0.052(2) Uani 0.49(3) 1 d . . P B 1
F2A F 0.0785(9) 0.5275(14) 0.4525(5) 0.081(4) Uani 0.49(3) 1 d . . P B 1
F3A F 0.1085(11) 0.6733(7) 0.4221(5) 0.067(3) Uani 0.49(3) 1 d . . P B 1
F1B F 0.2110(9) 0.5925(14) 0.4349(6) 0.077(3) Uani 0.51(3) 1 d . . P B 2
F2B F 0.1056(8) 0.4936(7) 0.4533(4) 0.069(2) Uani 0.51(3) 1 d . . P B 2
F3B F 0.0722(11) 0.6385(15) 0.4308(3) 0.082(4) Uani 0.51(3) 1 d . . P B 2
O1 O 0.02013(13) 0.5291(2) 0.33086(9) 0.0655(7) Uani 1 1 d . . . . .
O2 O 0.15886(13) 0.43583(14) 0.34165(8) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.16472(19) 0.60838(16) 0.31194(9) 0.0637(6) Uani 1 1 d . . . . .
S2 S 0.58543(3) 0.26105(4) 0.34585(2) 0.02321(11) Uani 1 1 d . . . . .
C32A C 0.5797(3) 0.3223(3) 0.41727(18) 0.0249(9) Uani 0.723(6) 1 d D . P C 1
F4A F 0.5735(5) 0.4216(5) 0.4122(4) 0.0455(10) Uani 0.723(6) 1 d D . P C 1
F5A F 0.6514(2) 0.3029(2) 0.45355(13) 0.0503(10) Uani 0.723(6) 1 d D . P C 1
F6A F 0.5081(2) 0.2909(3) 0.44367(11) 0.0674(12) Uani 0.723(6) 1 d D . P C 1
O4A O 0.6542(6) 0.3202(6) 0.3204(4) 0.0417(18) Uani 0.55(2) 1 d . . P C 1
O5A O 0.4951(5) 0.2696(8) 0.3206(2) 0.059(3) Uani 0.55(2) 1 d . . P C 1
O6A O 0.6137(10) 0.1635(10) 0.3608(7) 0.055(3) Uani 0.55(2) 1 d . . P C 1
C32B C 0.6149(11) 0.3210(10) 0.4156(7) 0.048(4) Uani 0.277(6) 1 d D U P C 2
F4B F 0.6977(7) 0.3519(6) 0.4211(4) 0.077(4) Uani 0.277(6) 1 d D U P C 2
F5B F 0.5919(13) 0.2654(8) 0.4587(4) 0.117(6) Uani 0.277(6) 1 d D U P C 2
F6B F 0.5603(16) 0.4016(14) 0.4216(11) 0.068(5) Uani 0.277(6) 1 d D U P C 2
O4B O 0.6185(13) 0.3307(7) 0.3063(4) 0.056(3) Uani 0.45(2) 1 d . . P C 2
O5B O 0.4898(7) 0.2462(8) 0.3385(10) 0.087(4) Uani 0.45(2) 1 d . . P C 2
O6B O 0.6343(9) 0.1680(12) 0.3534(8) 0.042(3) Uani 0.45(2) 1 d . . P C 2
S3 S 0.30528(4) 0.19885(5) 0.54964(2) 0.03434(14) Uani 1 1 d . . . . .
F7 F 0.30641(16) 0.39393(13) 0.53856(8) 0.0677(5) Uani 1 1 d . . . . .
F8 F 0.23024(18) 0.31708(14) 0.46826(7) 0.0747(7) Uani 1 1 d . . . . .
F9 F 0.17481(14) 0.33199(17) 0.55220(8) 0.0696(6) Uani 1 1 d . . . . .
O7 O 0.38001(16) 0.19124(17) 0.51286(9) 0.0594(6) Uani 1 1 d . . . . .
O8 O 0.23457(16) 0.12650(16) 0.53751(8) 0.0544(6) Uani 1 1 d . . . . .
O9 O 0.32808(14) 0.21635(15) 0.61064(7) 0.0459(5) Uani 1 1 d . . . . .
C33 C 0.2517(2) 0.3157(2) 0.52549(11) 0.0467(7) Uani 1 1 d . . . . .
N100 N 0.7424(4) 0.1346(4) 0.5705(3) 0.1345(19) Uani 1 1 d . . . . .
C101 C 0.6833(4) 0.1062(4) 0.5439(3) 0.0968(17) Uani 1 1 d . . . . .
C102 C 0.6054(5) 0.0685(4) 0.5105(3) 0.122(2) Uani 1 1 d . . . . .
H10A H 0.595719 -0.001827 0.520676 0.183 Uiso 1 1 calc R U . . .
H10B H 0.615226 0.073724 0.468614 0.183 Uiso 1 1 calc R U . . .
H10C H 0.551704 0.107917 0.519135 0.183 Uiso 1 1 calc R U . . .
C201 C -0.0359(6) -0.0034(6) 0.50598(19) 0.088(6) Uani 0.267(2) 1 d D U P D -1
H20A H -0.042577 -0.076063 0.510314 0.132 Uiso 0.267(2) 1 calc R U P D -1
H20B H 0.028411 0.013018 0.502491 0.132 Uiso 0.267(2) 1 calc R U P D -1
H20C H -0.071617 0.019047 0.470713 0.132 Uiso 0.267(2) 1 calc R U P D -1
O10A O -0.0659(4) 0.0431(4) 0.55328(17) 0.056(2) Uani 0.267(2) 1 d D U P D -1
H10D H -0.074628 0.104068 0.545687 0.084 Uiso 0.267(2) 1 calc R U P D -1
C211 C 0.0335(3) 0.0943(5) 0.4749(3) 0.066(4) Uani 0.233(2) 1 d D U P E -2
H21A H 0.031269 0.165203 0.485876 0.099 Uiso 0.233(2) 1 calc R U P E -2
H21B H 0.026841 0.088211 0.432094 0.099 Uiso 0.233(2) 1 calc R U P E -2
H21C H 0.091931 0.065563 0.489416 0.099 Uiso 0.233(2) 1 calc R U P E -2
O10B O -0.0348(3) 0.0446(5) 0.4985(3) 0.056(3) Uani 0.233(2) 1 d D U P E -2
H10E H -0.045497 0.071122 0.530694 0.083 Uiso 0.233(2) 1 calc R U P E -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 N7 2.0639(16) . ?
Cr1 N1 2.0723(16) . ?
Cr1 N6 2.0785(16) . ?
Cr1 N3 2.0852(17) . ?
Cr1 N5 2.0868(16) . ?
Cr1 N2 2.1006(16) . ?
S4 C26 1.7636(19) . ?
S4 C25 1.766(2) . ?
S5 C5 1.7632(19) . ?
S5 C6 1.769(2) . ?
S6 C11B 1.591(3) . ?
S6 C10 1.769(2) . ?
S6 C11A 1.792(3) . ?
S7 C20 1.757(2) . ?
S7 C21 1.759(2) . ?
N1 C5 1.348(2) . ?
N1 C1 1.357(2) . ?
N2 C10 1.359(3) . ?
N2 C6 1.362(3) . ?
N3 C15B 1.238(4) . ?
N3 C11A 1.327(3) . ?
N3 C15A 1.387(3) . ?
N3 C11B 1.488(4) . ?
N5 C25 1.358(3) . ?
N5 C21 1.367(3) . ?
N6 C26 1.346(3) . ?
N6 C30 1.357(2) . ?
N7 C20 1.342(2) . ?
N7 C16 1.363(2) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.385(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C11A C12A 1.384(3) . ?
C12A C13A 1.392(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.370(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.381(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C11B C12B 1.384(3) . ?
C12B C13B 1.392(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.370(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(3) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.392(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
S1 O3 1.421(2) . ?
S1 O1 1.427(2) . ?
S1 O2 1.4356(19) . ?
S1 C31 1.834(3) . ?
C31 F1B 1.264(12) . ?
C31 F2A 1.271(9) . ?
C31 F3B 1.272(8) . ?
C31 F1A 1.316(11) . ?
C31 F2B 1.379(9) . ?
C31 F3A 1.391(8) . ?
S2 O6A 1.401(13) . ?
S2 O4B 1.406(9) . ?
S2 O5A 1.418(7) . ?
S2 O5B 1.421(10) . ?
S2 O4A 1.437(7) . ?
S2 O6B 1.439(12) . ?
S2 C32B 1.812(16) . ?
S2 C32A 1.833(4) . ?
C32A F6A 1.317(5) . ?
C32A F5A 1.324(4) . ?
C32A F4A 1.333(7) . ?
C32B F4B 1.285(14) . ?
C32B F5B 1.296(13) . ?
C32B F6B 1.355(17) . ?
S3 O7 1.432(2) . ?
S3 O9 1.4323(17) . ?
S3 O8 1.4330(19) . ?
S3 C33 1.816(3) . ?
F7 C33 1.340(3) . ?
F8 C33 1.326(3) . ?
F9 C33 1.339(4) . ?
N100 C101 1.097(7) . ?
C101 C102 1.426(8) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C201 O10A 1.347(6) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
O10A H10D 0.8400 . ?
C211 O10B 1.347(6) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
O10B H10E 0.8400 . ?

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
N7 Cr1 N1 84.97(6) . . ?
N7 Cr1 N6 178.15(7) . . ?
N1 Cr1 N6 96.75(7) . . ?
N7 Cr1 N3 92.59(7) . . ?
N1 Cr1 N3 177.38(7) . . ?
N6 Cr1 N3 85.70(7) . . ?
N7 Cr1 N5 89.61(6) . . ?
N1 Cr1 N5 89.50(6) . . ?
N6 Cr1 N5 89.73(6) . . ?
N3 Cr1 N5 91.44(7) . . ?
N7 Cr1 N2 91.26(6) . . ?
N1 Cr1 N2 89.81(6) . . ?
N6 Cr1 N2 89.42(6) . . ?
N3 Cr1 N2 89.30(7) . . ?
N5 Cr1 N2 178.83(7) . . ?
C26 S4 C25 102.83(9) . . ?
C5 S5 C6 104.08(9) . . ?
C11B S6 C10 96.9(2) . . ?
C10 S6 C11A 103.29(12) . . ?
C20 S7 C21 104.58(9) . . ?
C5 N1 C1 117.76(16) . . ?
C5 N1 Cr1 124.05(12) . . ?
C1 N1 Cr1 118.19(13) . . ?
C10 N2 C6 116.50(17) . . ?
C10 N2 Cr1 121.80(13) . . ?
C6 N2 Cr1 121.43(13) . . ?
C11A N3 C15A 117.17(19) . . ?
C15B N3 C11B 116.1(2) . . ?
C15B N3 Cr1 123.27(18) . . ?
C11A N3 Cr1 124.49(14) . . ?
C15A N3 Cr1 117.25(15) . . ?
C11B N3 Cr1 118.94(15) . . ?
C25 N5 C21 116.78(16) . . ?
C25 N5 Cr1 121.36(13) . . ?
C21 N5 Cr1 121.79(13) . . ?
C26 N6 C30 117.34(17) . . ?
C26 N6 Cr1 124.04(12) . . ?
C30 N6 Cr1 118.59(14) . . ?
C20 N7 C16 117.57(16) . . ?
C20 N7 Cr1 123.55(12) . . ?
C16 N7 Cr1 118.01(13) . . ?
N1 C1 C2 122.88(19) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.90(19) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.15(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.99(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.28(17) . . ?
N1 C5 S5 121.17(14) . . ?
C4 C5 S5 116.45(15) . . ?
N2 C6 C7 123.03(19) . . ?
N2 C6 S5 122.62(14) . . ?
C7 C6 S5 114.30(16) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 123.3(2) . . ?
N2 C10 S6 122.50(15) . . ?
C9 C10 S6 114.16(16) . . ?
N3 C11A C12A 123.7(2) . . ?
N3 C11A S6 120.49(17) . . ?
C12A C11A S6 115.81(18) . . ?
C11A C12A C13A 118.4(2) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
C14A C13A C12A 119.5(2) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C13A C14A C15A 119.1(2) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A N3 122.0(2) . . ?
C14A C15A H15A 119.0 . . ?
N3 C15A H15A 119.0 . . ?
C12B C11B N3 119.6(2) . . ?
C12B C11B S6 115.5(3) . . ?
N3 C11B S6 123.9(2) . . ?
C11B C12B C13B 118.4(2) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C14B C13B C12B 119.5(2) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 119.1(2) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.4 . . ?
N3 C15B C14B 125.9(3) . . ?
N3 C15B H15B 117.1 . . ?
C14B C15B H15B 117.1 . . ?
N7 C16 C17 122.54(18) . . ?
N7 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 118.90(18) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.01(19) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.28(19) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N7 C20 C19 122.28(18) . . ?
N7 C20 S7 121.64(14) . . ?
C19 C20 S7 116.07(15) . . ?
N5 C21 C22 122.50(19) . . ?
N5 C21 S7 122.93(15) . . ?
C22 C21 S7 114.41(16) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.58(19) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N5 C25 C24 122.59(18) . . ?
N5 C25 S4 122.59(14) . . ?
C24 C25 S4 114.65(16) . . ?
N6 C26 C27 122.58(18) . . ?
N6 C26 S4 120.45(14) . . ?
C27 C26 S4 116.92(15) . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 118.94(19) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 118.83(19) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N6 C30 C29 123.1(2) . . ?
N6 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
O3 S1 O1 117.99(16) . . ?
O3 S1 O2 114.53(14) . . ?
O1 S1 O2 113.21(14) . . ?
O3 S1 C31 103.10(13) . . ?
O1 S1 C31 101.90(12) . . ?
O2 S1 C31 103.37(11) . . ?
F1B C31 F3B 114.3(9) . . ?
F2A C31 F1A 108.0(9) . . ?
F1B C31 F2B 105.2(8) . . ?
F3B C31 F2B 101.2(6) . . ?
F2A C31 F3A 105.6(6) . . ?
F1A C31 F3A 101.9(7) . . ?
F1B C31 S1 112.9(6) . . ?
F2A C31 S1 115.7(4) . . ?
F3B C31 S1 112.9(4) . . ?
F1A C31 S1 115.1(5) . . ?
F2B C31 S1 109.3(5) . . ?
F3A C31 S1 109.2(5) . . ?
O6A S2 O5A 115.4(7) . . ?
O4B S2 O5B 113.5(6) . . ?
O6A S2 O4A 113.7(6) . . ?
O5A S2 O4A 117.2(4) . . ?
O4B S2 O6B 117.1(8) . . ?
O5B S2 O6B 112.2(7) . . ?
O4B S2 C32B 101.7(6) . . ?
O5B S2 C32B 110.1(9) . . ?
O6B S2 C32B 100.7(8) . . ?
O6A S2 C32A 103.1(7) . . ?
O5A S2 C32A 103.3(3) . . ?
O4A S2 C32A 101.1(4) . . ?
F6A C32A F5A 106.2(4) . . ?
F6A C32A F4A 107.7(4) . . ?
F5A C32A F4A 107.2(5) . . ?
F6A C32A S2 110.7(3) . . ?
F5A C32A S2 112.9(3) . . ?
F4A C32A S2 111.8(4) . . ?
F4B C32B F5B 113.8(17) . . ?
F4B C32B F6B 107.5(15) . . ?
F5B C32B F6B 101.0(13) . . ?
F4B C32B S2 113.5(9) . . ?
F5B C32B S2 111.0(11) . . ?
F6B C32B S2 109.3(16) . . ?
O7 S3 O9 116.37(14) . . ?
O7 S3 O8 114.52(14) . . ?
O9 S3 O8 114.75(12) . . ?
O7 S3 C33 102.56(13) . . ?
O9 S3 C33 103.03(12) . . ?
O8 S3 C33 102.92(14) . . ?
F8 C33 F9 107.2(3) . . ?
F8 C33 F7 108.0(2) . . ?
F9 C33 F7 106.6(2) . . ?
F8 C33 S3 112.5(2) . . ?
F9 C33 S3 111.4(2) . . ?
F7 C33 S3 111.0(2) . . ?
N100 C101 C102 178.7(7) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O10A C201 H20A 109.5 . . ?
O10A C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
O10A C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C201 O10A H10D 109.5 . . ?
O10B C211 H21A 109.5 . . ?
O10B C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
O10B C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C211 O10B H10E 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
C5 N1 C1 C2 -2.5(3) . . . . ?
Cr1 N1 C1 C2 176.44(15) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
Cr1 N1 C5 C4 -177.50(15) . . . . ?
C1 N1 C5 S5 177.70(14) . . . . ?
Cr1 N1 C5 S5 -1.2(2) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 S5 -175.99(17) . . . . ?
C6 S5 C5 N1 48.48(18) . . . . ?
C6 S5 C5 C4 -134.99(16) . . . . ?
C10 N2 C6 C7 -1.4(3) . . . . ?
Cr1 N2 C6 C7 172.76(16) . . . . ?
C10 N2 C6 S5 -178.88(14) . . . . ?
Cr1 N2 C6 S5 -4.7(2) . . . . ?
C5 S5 C6 N2 -45.01(18) . . . . ?
C5 S5 C6 C7 137.33(16) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
S5 C6 C7 C8 177.65(19) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C6 N2 C10 C9 1.9(3) . . . . ?
Cr1 N2 C10 C9 -172.23(16) . . . . ?
C6 N2 C10 S6 -175.16(14) . . . . ?
Cr1 N2 C10 S6 10.7(2) . . . . ?
C8 C9 C10 N2 -1.0(3) . . . . ?
C8 C9 C10 S6 176.30(18) . . . . ?
C11B S6 C10 N2 -61.8(2) . . . . ?
C11A S6 C10 N2 -53.89(19) . . . . ?
C11B S6 C10 C9 120.9(2) . . . . ?
C11A S6 C10 C9 128.78(18) . . . . ?
C15A N3 C11A C12A 0.9(4) . . . . ?
Cr1 N3 C11A C12A -166.8(2) . . . . ?
C15A N3 C11A S6 -179.2(2) . . . . ?
Cr1 N3 C11A S6 13.2(3) . . . . ?
C10 S6 C11A N3 40.3(3) . . . . ?
C10 S6 C11A C12A -139.7(2) . . . . ?
N3 C11A C12A C13A 1.0(4) . . . . ?
S6 C11A C12A C13A -179.0(2) . . . . ?
C11A C12A C13A C14A -2.8(4) . . . . ?
C12A C13A C14A C15A 2.7(4) . . . . ?
C13A C14A C15A N3 -0.8(4) . . . . ?
C11A N3 C15A C14A -1.0(4) . . . . ?
Cr1 N3 C15A C14A 167.6(2) . . . . ?
C15B N3 C11B C12B 12.4(6) . . . . ?
Cr1 N3 C11B C12B 178.2(3) . . . . ?
C15B N3 C11B S6 -179.3(4) . . . . ?
Cr1 N3 C11B S6 -13.5(5) . . . . ?
C10 S6 C11B C12B -129.2(4) . . . . ?
C10 S6 C11B N3 62.1(4) . . . . ?
N3 C11B C12B C13B -4.5(7) . . . . ?
S6 C11B C12B C13B -173.7(4) . . . . ?
C11B C12B C13B C14B -2.9(6) . . . . ?
C12B C13B C14B C15B 2.9(6) . . . . ?
C11B N3 C15B C14B -13.3(7) . . . . ?
Cr1 N3 C15B C14B -178.5(4) . . . . ?
C13B C14B C15B N3 6.2(8) . . . . ?
C20 N7 C16 C17 -3.1(3) . . . . ?
Cr1 N7 C16 C17 166.57(14) . . . . ?
N7 C16 C17 C18 -2.6(3) . . . . ?
C16 C17 C18 C19 4.5(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C16 N7 C20 C19 7.1(3) . . . . ?
Cr1 N7 C20 C19 -161.98(14) . . . . ?
C16 N7 C20 S7 -173.97(13) . . . . ?
Cr1 N7 C20 S7 17.0(2) . . . . ?
C18 C19 C20 N7 -5.3(3) . . . . ?
C18 C19 C20 S7 175.75(15) . . . . ?
C21 S7 C20 N7 35.96(17) . . . . ?
C21 S7 C20 C19 -145.05(15) . . . . ?
C25 N5 C21 C22 1.2(3) . . . . ?
Cr1 N5 C21 C22 -175.88(14) . . . . ?
C25 N5 C21 S7 -173.85(13) . . . . ?
Cr1 N5 C21 S7 9.0(2) . . . . ?
C20 S7 C21 N5 -50.48(17) . . . . ?
C20 S7 C21 C22 134.08(15) . . . . ?
N5 C21 C22 C23 -2.3(3) . . . . ?
S7 C21 C22 C23 173.21(17) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C21 N5 C25 C24 0.5(3) . . . . ?
Cr1 N5 C25 C24 177.64(15) . . . . ?
C21 N5 C25 S4 -174.53(13) . . . . ?
Cr1 N5 C25 S4 2.6(2) . . . . ?
C23 C24 C25 N5 -1.2(3) . . . . ?
C23 C24 C25 S4 174.18(17) . . . . ?
C26 S4 C25 N5 -51.27(17) . . . . ?
C26 S4 C25 C24 133.32(15) . . . . ?
C30 N6 C26 C27 2.0(3) . . . . ?
Cr1 N6 C26 C27 -175.69(15) . . . . ?
C30 N6 C26 S4 179.25(15) . . . . ?
Cr1 N6 C26 S4 1.5(2) . . . . ?
C25 S4 C26 N6 48.50(18) . . . . ?
C25 S4 C26 C27 -134.12(16) . . . . ?
N6 C26 C27 C28 -1.5(3) . . . . ?
S4 C26 C27 C28 -178.77(16) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C26 N6 C30 C29 -1.5(3) . . . . ?
Cr1 N6 C30 C29 176.39(17) . . . . ?
C28 C29 C30 N6 0.3(3) . . . . ?
O3 S1 C31 F1B -48.9(10) . . . . ?
O1 S1 C31 F1B -171.7(10) . . . . ?
O2 S1 C31 F1B 70.6(10) . . . . ?
O3 S1 C31 F2A 167.3(11) . . . . ?
O1 S1 C31 F2A 44.5(11) . . . . ?
O2 S1 C31 F2A -73.2(11) . . . . ?
O3 S1 C31 F3B 82.6(12) . . . . ?
O1 S1 C31 F3B -40.2(12) . . . . ?
O2 S1 C31 F3B -157.9(12) . . . . ?
O3 S1 C31 F1A -65.6(7) . . . . ?
O1 S1 C31 F1A 171.6(7) . . . . ?
O2 S1 C31 F1A 53.9(7) . . . . ?
O3 S1 C31 F2B -165.6(6) . . . . ?
O1 S1 C31 F2B 71.6(6) . . . . ?
O2 S1 C31 F2B -46.0(6) . . . . ?
O3 S1 C31 F3A 48.3(8) . . . . ?
O1 S1 C31 F3A -74.5(8) . . . . ?
O2 S1 C31 F3A 167.8(8) . . . . ?
O6A S2 C32A F6A -73.9(7) . . . . ?
O5A S2 C32A F6A 46.6(6) . . . . ?
O4A S2 C32A F6A 168.3(5) . . . . ?
O6A S2 C32A F5A 45.0(8) . . . . ?
O5A S2 C32A F5A 165.6(6) . . . . ?
O4A S2 C32A F5A -72.8(6) . . . . ?
O6A S2 C32A F4A 166.1(8) . . . . ?
O5A S2 C32A F4A -73.4(7) . . . . ?
O4A S2 C32A F4A 48.3(7) . . . . ?
O4B S2 C32B F4B -48.4(13) . . . . ?
O5B S2 C32B F4B -169.0(11) . . . . ?
O6B S2 C32B F4B 72.4(12) . . . . ?
O4B S2 C32B F5B -178.0(14) . . . . ?
O5B S2 C32B F5B 61.4(15) . . . . ?
O6B S2 C32B F5B -57.1(14) . . . . ?
O4B S2 C32B F6B 71.5(14) . . . . ?
O5B S2 C32B F6B -49.1(14) . . . . ?
O6B S2 C32B F6B -167.6(13) . . . . ?
O7 S3 C33 F8 54.8(3) . . . . ?
O9 S3 C33 F8 176.0(2) . . . . ?
O8 S3 C33 F8 -64.4(3) . . . . ?
O7 S3 C33 F9 175.1(2) . . . . ?
O9 S3 C33 F9 -63.7(2) . . . . ?
O8 S3 C33 F9 55.9(2) . . . . ?
O7 S3 C33 F7 -66.4(2) . . . . ?
O9 S3 C33 F7 54.9(2) . . . . ?
O8 S3 C33 F7 174.47(19) . . . . ?

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
C1 H1 O9 0.95 2.35 3.245(3) 157.1 3_666 yes
C2 H2 F6A^a 0.95 2.44 3.332(3) 157.2 3_666 yes
C2 H2 F5B^b 0.95 2.60 3.320(9) 132.8 3_666 yes
C4 H4 O2 0.95 2.56 3.239(3) 128.1 . yes
C7 H7 O3 0.95 2.66 3.492(3) 146.8 2_545 yes
C9 H9 O8 0.95 2.57 3.470(3) 158.5 4_665 yes
C12A^a H12A^a F5A^a 0.95 2.59 3.128(4) 116.5 2_655 yes
C14A^a H14A^a F2A^a 0.95 2.41 3.319(9) 159.9 2 yes
C15A^a H15A^a O2 0.95 2.43 3.318(3) 156.2 2 yes
C14B^b H14B^b F2B^b 0.95 2.53 3.408(10) 153.1 2 yes
C15B^b H15B^b O2 0.95 2.61 3.511(4) 159.2 2 yes
C16 H16 O4A^a 0.95 2.55 3.135(9) 120.2 . yes
C16 H16 O4B^b 0.95 2.33 3.033(10) 130.0 . yes
C17 H17 O4A^a 0.95 2.60 3.140(8) 116.7 . yes
C17 H17 F4B^b 0.95 2.61 3.388(12) 139.7 . yes
C19 H19 O4A^a 0.95 2.56 3.167(8) 122.2 2_655 yes
C19 H19 O4B^b 0.95 2.46 3.208(12) 135.6 2_655 yes
C22 H22 O6A^a 0.95 2.59 3.183(14) 120.6 1_565 yes
C22 H22 O6B^b 0.95 2.57 3.245(17) 128.3 1_565 yes
C27 H27 O5A^a 0.95 2.48 3.236(9) 136.1 2 yes
C27 H27 O5B^b 0.95 2.49 3.123(10) 124.2 2 yes
C29 H29 O8 0.95 2.49 3.328(3) 147.0 2 yes
C30 H30 O10A^a 0.95 2.47 3.213(6) 134.9 4_665 yes
C211^b H21C^b O8 0.98 2.44 3.231(6) 137.0 . yes

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.082



