# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_jh-18bis
_database_code_depnum_ccdc_archive 'CCDC 2266702'
loop_
_audit_author_name
_audit_author_address
'Juan Herrera'
;University of Granada
Spain
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 Cr N10, 3(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C41 H48 Cr F9 N12 O9 S3'
_chemical_formula_weight         1172.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2505(15)
_cell_length_b                   11.5885(7)
_cell_length_c                   20.6086(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.210(2)
_cell_angle_gamma                90
_cell_volume                     5071.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      28.259
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1268 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8615.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.026
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10662
_reflns_number_total             12613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+3.8119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C22(H22A,H22B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20), C24(H24), C25(H25),
 C26(H26), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C01Q(H01A,H01B,H01C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C33(H33A,H33B,
 H33C), C3S(H3SA,H3SB,H3SC), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.75647(2) 0.72539(2) 0.39345(2) 0.01437(7) Uani 1 1 d . . . . .
N1 N 0.68305(7) 0.69669(12) 0.45328(7) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.62407(7) 0.67290(13) 0.42736(7) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.69358(7) 0.80668(12) 0.32842(7) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.82420(7) 0.85426(12) 0.29098(7) 0.0177(3) Uani 1 1 d . . . . .
N5 N 0.82598(7) 0.75591(12) 0.32839(7) 0.0172(3) Uani 1 1 d . . . . .
N6 N 0.74572(7) 0.56761(12) 0.34888(7) 0.0174(3) Uani 1 1 d . . . . .
N7 N 0.75010(7) 0.46810(12) 0.38489(7) 0.0172(3) Uani 1 1 d . . . . .
N8 N 0.82261(7) 0.65009(12) 0.45786(7) 0.0168(3) Uani 1 1 d . . . . .
N9 N 0.82747(7) 0.90394(12) 0.47080(7) 0.0178(3) Uani 1 1 d . . . . .
N10 N 0.76937(7) 0.87676(12) 0.44341(7) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.72897(9) 0.72529(16) 0.56734(9) 0.0232(4) Uani 1 1 d . . . . .
H1A H 0.7588 0.6607 0.5693 0.035 Uiso 1 1 calc R U . . .
H1B H 0.7115 0.7367 0.6102 0.035 Uiso 1 1 calc R U . . .
H1C H 0.7508 0.7956 0.5544 0.035 Uiso 1 1 calc R U . . .
C01Q C 0.74707(10) 0.25393(15) 0.37348(10) 0.0253(4) Uani 1 1 d . . . . .
H01A H 0.7846 0.2429 0.4020 0.038 Uiso 1 1 calc R U . . .
H01B H 0.7476 0.1984 0.3377 0.038 Uiso 1 1 calc R U . . .
H01C H 0.7092 0.2419 0.3983 0.038 Uiso 1 1 calc R U . . .
C2 C 0.67681(9) 0.69914(15) 0.51873(9) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.61486(9) 0.67524(17) 0.53271(10) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.5980 0.6705 0.5747 0.031 Uiso 1 1 calc R U . . .
C4 C 0.58211(9) 0.65955(16) 0.47396(10) 0.0249(4) Uani 1 1 d . . . . .
C5 C 0.51415(10) 0.6345(2) 0.45964(11) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.4963 0.6937 0.4304 0.049 Uiso 1 1 calc R U . . .
H5B H 0.4916 0.6346 0.5002 0.049 Uiso 1 1 calc R U . . .
H5C H 0.5099 0.5586 0.4389 0.049 Uiso 1 1 calc R U . . .
C6 C 0.61189(9) 0.66570(15) 0.35753(9) 0.0211(3) Uani 1 1 d . . . . .
H6A H 0.5662 0.6542 0.3487 0.025 Uiso 1 1 calc R U . . .
H6B H 0.6341 0.5975 0.3406 0.025 Uiso 1 1 calc R U . . .
C7 C 0.63270(8) 0.77154(15) 0.32167(9) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.58943(9) 0.82769(17) 0.28062(10) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.5470 0.8018 0.2773 0.032 Uiso 1 1 calc R U . . .
C9 C 0.60807(10) 0.92120(18) 0.24469(10) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.5790 0.9601 0.2162 0.035 Uiso 1 1 calc R U . . .
C10 C 0.67008(9) 0.95708(16) 0.25107(9) 0.0235(4) Uani 1 1 d . . . . .
H10 H 0.6842 1.0209 0.2266 0.028 Uiso 1 1 calc R U . . .
C11 C 0.71144(8) 0.89941(14) 0.29327(8) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.77791(8) 0.94423(14) 0.30129(9) 0.0178(3) Uani 1 1 d . . . . .
H12A H 0.7840 1.0075 0.2699 0.021 Uiso 1 1 calc R U . . .
H12B H 0.7846 0.9762 0.3456 0.021 Uiso 1 1 calc R U . . .
C13 C 0.87930(10) 0.95129(18) 0.20127(10) 0.0275(4) Uani 1 1 d . . . . .
H13A H 0.8420 0.9591 0.1721 0.041 Uiso 1 1 calc R U . . .
H13B H 0.9163 0.9357 0.1757 0.041 Uiso 1 1 calc R U . . .
H13C H 0.8858 1.0230 0.2258 0.041 Uiso 1 1 calc R U . . .
C14 C 0.86975(8) 0.85401(16) 0.24721(9) 0.0212(3) Uani 1 1 d . . . . .
C15 C 0.90204(9) 0.75127(17) 0.25562(9) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.9367 0.7257 0.2316 0.028 Uiso 1 1 calc R U . . .
C16 C 0.87432(8) 0.69254(15) 0.30572(9) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.89495(9) 0.57688(15) 0.33123(9) 0.0226(4) Uani 1 1 d . . . . .
H17A H 0.9118 0.5852 0.3759 0.034 Uiso 1 1 calc R U . . .
H17B H 0.9277 0.5457 0.3040 0.034 Uiso 1 1 calc R U . . .
H17C H 0.8589 0.5242 0.3305 0.034 Uiso 1 1 calc R U . . .
C18 C 0.73326(10) 0.61102(16) 0.22893(9) 0.0254(4) Uani 1 1 d . . . . .
H18A H 0.6918 0.6481 0.2286 0.038 Uiso 1 1 calc R U . . .
H18B H 0.7374 0.5666 0.1888 0.038 Uiso 1 1 calc R U . . .
H18C H 0.7662 0.6702 0.2319 0.038 Uiso 1 1 calc R U . . .
C19 C 0.73999(8) 0.53199(15) 0.28602(8) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.74079(9) 0.41235(15) 0.28351(9) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.7378 0.3660 0.2455 0.025 Uiso 1 1 calc R U . . .
C21 C 0.74680(8) 0.37365(14) 0.34680(9) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.75866(8) 0.47195(14) 0.45523(8) 0.0186(3) Uani 1 1 d . . . . .
H22A H 0.7616 0.3922 0.4723 0.022 Uiso 1 1 calc R U . . .
H22B H 0.7215 0.5091 0.4739 0.022 Uiso 1 1 calc R U . . .
C23 C 0.81723(8) 0.53783(14) 0.47613(8) 0.0175(3) Uani 1 1 d . . . . .
C24 C 0.86383(9) 0.48314(15) 0.51380(8) 0.0203(3) Uani 1 1 d . . . . .
H24 H 0.8591 0.4046 0.5258 0.024 Uiso 1 1 calc R U . . .
C25 C 0.91717(9) 0.54359(16) 0.53377(9) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.9500 0.5067 0.5585 0.027 Uiso 1 1 calc R U . . .
C26 C 0.92193(9) 0.65900(16) 0.51702(9) 0.0217(3) Uani 1 1 d . . . . .
H26 H 0.9575 0.7029 0.5315 0.026 Uiso 1 1 calc R U . . .
C27 C 0.87439(8) 0.70973(14) 0.47904(8) 0.0180(3) Uani 1 1 d . . . . .
C28 C 0.88254(8) 0.83390(14) 0.45915(9) 0.0187(3) Uani 1 1 d . . . . .
H28A H 0.9193 0.8668 0.4836 0.022 Uiso 1 1 calc R U . . .
H28B H 0.8914 0.8369 0.4124 0.022 Uiso 1 1 calc R U . . .
C29 C 0.88155(10) 1.05432(17) 0.53911(10) 0.0285(4) Uani 1 1 d . . . . .
H29A H 0.8973 1.0021 0.5734 0.043 Uiso 1 1 calc R U . . .
H29B H 0.8699 1.1283 0.5583 0.043 Uiso 1 1 calc R U . . .
H29C H 0.9145 1.0670 0.5079 0.043 Uiso 1 1 calc R U . . .
C30 C 0.82557(9) 1.00234(15) 0.50532(9) 0.0216(3) Uani 1 1 d . . . . .
C31 C 0.76383(9) 1.03985(15) 0.50150(9) 0.0220(4) Uani 1 1 d . . . . .
H31 H 0.7476 1.1070 0.5213 0.026 Uiso 1 1 calc R U . . .
C32 C 0.73000(8) 0.96117(14) 0.46328(8) 0.0190(3) Uani 1 1 d . . . . .
C33 C 0.66102(9) 0.96790(16) 0.44642(10) 0.0240(4) Uani 1 1 d . . . . .
H33A H 0.6546 0.9791 0.3995 0.036 Uiso 1 1 calc R U . . .
H33B H 0.6426 1.0329 0.4694 0.036 Uiso 1 1 calc R U . . .
H33C H 0.6406 0.8961 0.4593 0.036 Uiso 1 1 calc R U . . .
S1 S 0.95420(2) 1.11091(4) 0.36416(2) 0.02313(10) Uani 1 1 d . . . . .
F1 F 0.90614(7) 1.28448(12) 0.42674(7) 0.0443(3) Uani 1 1 d . . . . .
F2 F 0.97536(6) 1.33370(10) 0.35827(7) 0.0383(3) Uani 1 1 d . . . . .
F3 F 0.88206(6) 1.28361(11) 0.32475(7) 0.0359(3) Uani 1 1 d . . . . .
O1 O 0.99921(8) 1.10365(14) 0.41790(9) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.98006(8) 1.10455(13) 0.30078(8) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.89697(7) 1.04655(13) 0.37137(7) 0.0316(3) Uani 1 1 d . . . . .
C34 C 0.92803(9) 1.26044(17) 0.36885(10) 0.0270(4) Uani 1 1 d . . . . .
S2 S 0.74769(2) 0.15851(4) 0.12530(2) 0.02045(10) Uani 1 1 d . . . . .
F4 F 0.65631(7) 0.21068(16) 0.04171(7) 0.0534(4) Uani 1 1 d . . . . .
F5 F 0.62501(6) 0.15638(14) 0.13513(7) 0.0443(3) Uani 1 1 d . . . . .
F6 F 0.66467(7) 0.32608(13) 0.12311(8) 0.0503(4) Uani 1 1 d . . . . .
O4 O 0.74269(7) 0.03905(12) 0.10629(7) 0.0288(3) Uani 1 1 d . . . . .
O5 O 0.75547(7) 0.17704(12) 0.19429(7) 0.0272(3) Uani 1 1 d . . . . .
O6 O 0.78768(7) 0.22758(12) 0.08570(8) 0.0320(3) Uani 1 1 d . . . . .
C35 C 0.66927(10) 0.2155(2) 0.10538(10) 0.0329(5) Uani 1 1 d . . . . .
S3 S 0.55539(2) 0.36704(4) 0.33795(2) 0.02506(11) Uani 1 1 d . . . . .
F7 F 0.63305(6) 0.23453(12) 0.27428(7) 0.0398(3) Uani 1 1 d . . . . .
F8 F 0.53601(6) 0.18292(11) 0.26476(7) 0.0394(3) Uani 1 1 d . . . . .
F9 F 0.58918(8) 0.15103(12) 0.35349(8) 0.0488(4) Uani 1 1 d . . . . .
O7 O 0.49668(7) 0.34051(15) 0.36616(8) 0.0375(4) Uani 1 1 d . . . . .
O8 O 0.54968(8) 0.43831(13) 0.28072(8) 0.0349(3) Uani 1 1 d . . . . .
O9 O 0.60641(7) 0.39757(12) 0.38315(7) 0.0294(3) Uani 1 1 d . . . . .
C36 C 0.57978(10) 0.22756(18) 0.30535(11) 0.0306(4) Uani 1 1 d . . . . .
N1S N 0.97848(10) 1.20351(19) 0.09208(11) 0.0449(5) Uani 1 1 d . . . . .
C3S C 0.93316(14) 1.3201(3) 0.18670(12) 0.0517(7) Uani 1 1 d . . . . .
H3SA H 0.8871 1.3174 0.1834 0.078 Uiso 1 1 calc R U . . .
H3SB H 0.9472 1.4005 0.1844 0.078 Uiso 1 1 calc R U . . .
H3SC H 0.9479 1.2864 0.2282 0.078 Uiso 1 1 calc R U . . .
C4S C 0.95881(11) 1.2548(2) 0.13344(11) 0.0336(5) Uani 1 1 d . . . . .
N2S N 0.51225(14) 0.9044(3) 0.40882(19) 0.0816(10) Uani 1 1 d . . . . .
C1S C 0.43132(14) 1.0563(2) 0.36756(17) 0.0546(7) Uani 1 1 d . . . . .
H1SA H 0.4194 1.0376 0.3224 0.082 Uiso 1 1 calc R U . . .
H1SB H 0.4501 1.1335 0.3697 0.082 Uiso 1 1 calc R U . . .
H1SC H 0.3938 1.0544 0.3938 0.082 Uiso 1 1 calc R U . . .
C2S C 0.47669(13) 0.9723(2) 0.39257(16) 0.0524(7) 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 N1 2.0527(15) . ?
Cr1 N3 2.0813(14) . ?
Cr1 N5 2.0634(15) . ?
Cr1 N6 2.0550(14) . ?
Cr1 N8 2.0869(14) . ?
Cr1 N10 2.0470(14) . ?
N1 N2 1.371(2) . ?
N1 C2 1.361(2) . ?
N2 C4 1.344(2) . ?
N2 C6 1.455(2) . ?
N3 C7 1.358(2) . ?
N3 C11 1.358(2) . ?
N4 N5 1.3757(19) . ?
N4 C12 1.455(2) . ?
N4 C14 1.348(2) . ?
N5 C16 1.360(2) . ?
N6 N7 1.3725(19) . ?
N6 C19 1.361(2) . ?
N7 C21 1.347(2) . ?
N7 C22 1.455(2) . ?
N8 C23 1.360(2) . ?
N8 C27 1.357(2) . ?
N9 N10 1.374(2) . ?
N9 C28 1.452(2) . ?
N9 C30 1.345(2) . ?
N10 C32 1.360(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(3) . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C01Q C21 1.492(2) . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.491(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(2) . ?
C7 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 C12 1.508(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.491(3) . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 C17 1.499(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.494(2) . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.509(2) . ?
C23 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(2) . ?
C27 C28 1.508(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.483(3) . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(2) . ?
C32 C33 1.495(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 O1 1.4377(16) . ?
S1 O2 1.4384(16) . ?
S1 O3 1.4392(14) . ?
S1 C34 1.824(2) . ?
F1 C34 1.327(2) . ?
F2 C34 1.340(2) . ?
F3 C34 1.336(2) . ?
S2 O4 1.4415(14) . ?
S2 O5 1.4411(14) . ?
S2 O6 1.4430(15) . ?
S2 C35 1.824(2) . ?
F4 C35 1.331(3) . ?
F5 C35 1.332(3) . ?
F6 C35 1.337(3) . ?
S3 O7 1.4300(16) . ?
S3 O8 1.4412(16) . ?
S3 O9 1.4460(15) . ?
S3 C36 1.833(2) . ?
F7 C36 1.324(3) . ?
F8 C36 1.331(2) . ?
F9 C36 1.340(3) . ?
N1S C4S 1.132(3) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C4S 1.456(4) . ?
N2S C2S 1.133(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.450(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
N1 Cr1 N3 88.63(6) . . ?
N1 Cr1 N5 176.25(6) . . ?
N1 Cr1 N6 92.89(6) . . ?
N1 Cr1 N8 93.38(6) . . ?
N3 Cr1 N8 177.28(6) . . ?
N5 Cr1 N3 87.82(6) . . ?
N5 Cr1 N8 90.20(6) . . ?
N6 Cr1 N3 93.28(6) . . ?
N6 Cr1 N5 86.11(6) . . ?
N6 Cr1 N8 88.44(6) . . ?
N10 Cr1 N1 85.80(6) . . ?
N10 Cr1 N3 90.36(6) . . ?
N10 Cr1 N5 95.43(6) . . ?
N10 Cr1 N6 176.10(6) . . ?
N10 Cr1 N8 87.97(6) . . ?
N2 N1 Cr1 120.20(11) . . ?
C2 N1 Cr1 134.23(12) . . ?
C2 N1 N2 105.53(14) . . ?
N1 N2 C6 121.47(14) . . ?
C4 N2 N1 111.48(15) . . ?
C4 N2 C6 127.05(16) . . ?
C7 N3 Cr1 121.04(11) . . ?
C11 N3 Cr1 121.05(11) . . ?
C11 N3 C7 117.86(15) . . ?
N5 N4 C12 121.07(14) . . ?
C14 N4 N5 111.60(14) . . ?
C14 N4 C12 127.32(15) . . ?
N4 N5 Cr1 120.08(11) . . ?
C16 N5 Cr1 134.40(12) . . ?
C16 N5 N4 105.05(14) . . ?
N7 N6 Cr1 120.12(11) . . ?
C19 N6 Cr1 134.42(12) . . ?
C19 N6 N7 105.16(13) . . ?
N6 N7 C22 121.09(13) . . ?
C21 N7 N6 111.51(14) . . ?
C21 N7 C22 127.39(14) . . ?
C23 N8 Cr1 120.95(11) . . ?
C27 N8 Cr1 120.63(11) . . ?
C27 N8 C23 118.27(15) . . ?
N10 N9 C28 121.41(14) . . ?
C30 N9 N10 111.51(14) . . ?
C30 N9 C28 127.02(15) . . ?
N9 N10 Cr1 120.25(11) . . ?
C32 N10 Cr1 134.07(12) . . ?
C32 N10 N9 105.35(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C21 C01Q H01A 109.5 . . ?
C21 C01Q H01B 109.5 . . ?
C21 C01Q H01C 109.5 . . ?
N1 C2 C1 124.74(16) . . ?
N1 C2 C3 109.36(16) . . ?
C3 C2 C1 125.90(17) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.08(17) . . ?
C4 C3 H3 126.5 . . ?
N2 C4 C3 106.54(17) . . ?
N2 C4 C5 123.02(18) . . ?
C3 C4 C5 130.44(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C7 113.20(14) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N3 C7 C6 119.35(15) . . ?
N3 C7 C8 121.88(16) . . ?
C8 C7 C6 118.72(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.91(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.52(18) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.60(17) . . ?
C11 C10 H10 120.2 . . ?
N3 C11 C10 122.23(16) . . ?
N3 C11 C12 119.60(15) . . ?
C10 C11 C12 118.15(15) . . ?
N4 C12 C11 111.90(14) . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N4 C14 C13 122.81(16) . . ?
N4 C14 C15 106.49(16) . . ?
C15 C14 C13 130.70(17) . . ?
C14 C15 H15 126.5 . . ?
C14 C15 C16 107.05(16) . . ?
C16 C15 H15 126.5 . . ?
N5 C16 C15 109.81(15) . . ?
N5 C16 C17 125.23(16) . . ?
C15 C16 C17 124.96(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N6 C19 C18 124.49(16) . . ?
N6 C19 C20 109.75(16) . . ?
C20 C19 C18 125.75(16) . . ?
C19 C20 H20 126.6 . . ?
C21 C20 C19 106.86(16) . . ?
C21 C20 H20 126.6 . . ?
N7 C21 C01Q 122.78(16) . . ?
N7 C21 C20 106.70(15) . . ?
C20 C21 C01Q 130.46(16) . . ?
N7 C22 H22A 109.3 . . ?
N7 C22 H22B 109.3 . . ?
N7 C22 C23 111.72(14) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N8 C23 C22 118.82(15) . . ?
N8 C23 C24 121.73(16) . . ?
C24 C23 C22 119.45(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.64(16) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.82(16) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.46(17) . . ?
C27 C26 H26 120.3 . . ?
N8 C27 C26 122.03(16) . . ?
N8 C27 C28 119.91(15) . . ?
C26 C27 C28 118.02(15) . . ?
N9 C28 C27 112.75(14) . . ?
N9 C28 H28A 109.0 . . ?
N9 C28 H28B 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N9 C30 C29 123.54(17) . . ?
N9 C30 C31 106.52(15) . . ?
C31 C30 C29 129.94(17) . . ?
C30 C31 H31 126.4 . . ?
C30 C31 C32 107.21(16) . . ?
C32 C31 H31 126.4 . . ?
N10 C32 C31 109.40(16) . . ?
N10 C32 C33 125.18(15) . . ?
C31 C32 C33 125.42(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 S1 O2 115.49(11) . . ?
O1 S1 O3 115.46(10) . . ?
O1 S1 C34 102.12(9) . . ?
O2 S1 O3 114.91(9) . . ?
O2 S1 C34 102.99(9) . . ?
O3 S1 C34 103.08(9) . . ?
F1 C34 S1 111.43(14) . . ?
F1 C34 F2 107.72(17) . . ?
F1 C34 F3 107.29(17) . . ?
F2 C34 S1 111.16(14) . . ?
F3 C34 S1 111.81(14) . . ?
F3 C34 F2 107.20(16) . . ?
O4 S2 O6 114.71(9) . . ?
O4 S2 C35 103.25(10) . . ?
O5 S2 O4 114.55(8) . . ?
O5 S2 O6 115.31(9) . . ?
O5 S2 C35 103.72(9) . . ?
O6 S2 C35 102.99(9) . . ?
F4 C35 S2 111.05(15) . . ?
F4 C35 F5 108.00(19) . . ?
F4 C35 F6 107.14(18) . . ?
F5 C35 S2 111.45(14) . . ?
F5 C35 F6 107.86(18) . . ?
F6 C35 S2 111.17(16) . . ?
O7 S3 O8 114.13(10) . . ?
O7 S3 O9 115.78(10) . . ?
O7 S3 C36 102.88(10) . . ?
O8 S3 O9 115.11(9) . . ?
O8 S3 C36 102.80(10) . . ?
O9 S3 C36 103.66(9) . . ?
F7 C36 S3 112.49(14) . . ?
F7 C36 F8 108.02(18) . . ?
F7 C36 F9 107.01(17) . . ?
F8 C36 S3 111.86(14) . . ?
F8 C36 F9 106.77(17) . . ?
F9 C36 S3 110.40(16) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
N1S C4S C3S 179.6(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N2S C2S C1S 176.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N1 N2 C4 -178.48(12) . . . . ?
Cr1 N1 N2 C6 0.9(2) . . . . ?
Cr1 N1 C2 C1 -0.9(3) . . . . ?
Cr1 N1 C2 C3 178.39(13) . . . . ?
Cr1 N3 C7 C6 -5.3(2) . . . . ?
Cr1 N3 C7 C8 177.22(15) . . . . ?
Cr1 N3 C11 C10 -178.12(14) . . . . ?
Cr1 N3 C11 C12 0.1(2) . . . . ?
Cr1 N5 C16 C15 172.31(13) . . . . ?
Cr1 N5 C16 C17 -8.1(3) . . . . ?
Cr1 N6 N7 C21 -175.08(11) . . . . ?
Cr1 N6 N7 C22 3.6(2) . . . . ?
Cr1 N6 C19 C18 -7.0(3) . . . . ?
Cr1 N6 C19 C20 173.50(13) . . . . ?
Cr1 N8 C23 C22 -7.0(2) . . . . ?
Cr1 N8 C23 C24 173.63(13) . . . . ?
Cr1 N8 C27 C26 -174.04(13) . . . . ?
Cr1 N8 C27 C28 3.6(2) . . . . ?
Cr1 N10 C32 C31 174.05(13) . . . . ?
Cr1 N10 C32 C33 -6.0(3) . . . . ?
N1 N2 C4 C3 0.0(2) . . . . ?
N1 N2 C4 C5 179.23(17) . . . . ?
N1 N2 C6 C7 -54.1(2) . . . . ?
N1 C2 C3 C4 -1.0(2) . . . . ?
N2 N1 C2 C1 -178.28(16) . . . . ?
N2 N1 C2 C3 0.95(19) . . . . ?
N2 C6 C7 N3 56.3(2) . . . . ?
N2 C6 C7 C8 -126.15(19) . . . . ?
N3 C7 C8 C9 0.8(3) . . . . ?
N3 C11 C12 N4 54.5(2) . . . . ?
N4 N5 C16 C15 0.43(19) . . . . ?
N4 N5 C16 C17 -179.93(16) . . . . ?
N4 C14 C15 C16 -0.5(2) . . . . ?
N5 N4 C12 C11 -58.9(2) . . . . ?
N5 N4 C14 C13 -178.82(16) . . . . ?
N5 N4 C14 C15 0.8(2) . . . . ?
N6 N7 C21 C01Q -176.83(16) . . . . ?
N6 N7 C21 C20 0.72(19) . . . . ?
N6 N7 C22 C23 -57.8(2) . . . . ?
N6 C19 C20 C21 0.4(2) . . . . ?
N7 N6 C19 C18 179.50(17) . . . . ?
N7 N6 C19 C20 0.05(19) . . . . ?
N7 C22 C23 N8 59.2(2) . . . . ?
N7 C22 C23 C24 -121.34(17) . . . . ?
N8 C23 C24 C25 0.3(3) . . . . ?
N8 C27 C28 N9 50.9(2) . . . . ?
N9 N10 C32 C31 0.89(19) . . . . ?
N9 N10 C32 C33 -179.15(16) . . . . ?
N9 C30 C31 C32 -0.6(2) . . . . ?
N10 N9 C28 C27 -57.8(2) . . . . ?
N10 N9 C30 C29 -178.58(17) . . . . ?
N10 N9 C30 C31 1.2(2) . . . . ?
C1 C2 C3 C4 178.27(17) . . . . ?
C2 N1 N2 C4 -0.61(19) . . . . ?
C2 N1 N2 C6 178.74(15) . . . . ?
C2 C3 C4 N2 0.6(2) . . . . ?
C2 C3 C4 C5 -178.6(2) . . . . ?
C4 N2 C6 C7 125.11(19) . . . . ?
C6 N2 C4 C3 -179.28(16) . . . . ?
C6 N2 C4 C5 -0.1(3) . . . . ?
C6 C7 C8 C9 -176.68(19) . . . . ?
C7 N3 C11 C10 -0.7(3) . . . . ?
C7 N3 C11 C12 177.57(15) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 N3 1.0(3) . . . . ?
C9 C10 C11 C12 -177.25(18) . . . . ?
C10 C11 C12 N4 -127.22(17) . . . . ?
C11 N3 C7 C6 177.21(16) . . . . ?
C11 N3 C7 C8 -0.2(3) . . . . ?
C12 N4 N5 Cr1 6.9(2) . . . . ?
C12 N4 N5 C16 -179.84(15) . . . . ?
C12 N4 C14 C13 0.2(3) . . . . ?
C12 N4 C14 C15 179.79(16) . . . . ?
C13 C14 C15 C16 179.08(19) . . . . ?
C14 N4 N5 Cr1 -174.06(12) . . . . ?
C14 N4 N5 C16 -0.76(19) . . . . ?
C14 N4 C12 C11 122.21(18) . . . . ?
C14 C15 C16 N5 0.0(2) . . . . ?
C14 C15 C16 C17 -179.62(17) . . . . ?
C18 C19 C20 C21 -179.07(18) . . . . ?
C19 N6 N7 C21 -0.48(19) . . . . ?
C19 N6 N7 C22 178.23(15) . . . . ?
C19 C20 C21 N7 -0.7(2) . . . . ?
C19 C20 C21 C01Q 176.64(19) . . . . ?
C21 N7 C22 C23 120.68(18) . . . . ?
C22 N7 C21 C01Q 4.6(3) . . . . ?
C22 N7 C21 C20 -177.89(16) . . . . ?
C22 C23 C24 C25 -179.14(16) . . . . ?
C23 N8 C27 C26 1.5(2) . . . . ?
C23 N8 C27 C28 179.19(15) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C25 C26 C27 -2.2(3) . . . . ?
C25 C26 C27 N8 0.5(3) . . . . ?
C25 C26 C27 C28 -177.21(16) . . . . ?
C26 C27 C28 N9 -131.30(17) . . . . ?
C27 N8 C23 C22 177.51(15) . . . . ?
C27 N8 C23 C24 -1.9(2) . . . . ?
C28 N9 N10 Cr1 7.1(2) . . . . ?
C28 N9 N10 C32 -178.59(15) . . . . ?
C28 N9 C30 C29 -1.5(3) . . . . ?
C28 N9 C30 C31 178.29(16) . . . . ?
C29 C30 C31 C32 179.2(2) . . . . ?
C30 N9 N10 Cr1 -175.61(12) . . . . ?
C30 N9 N10 C32 -1.29(19) . . . . ?
C30 N9 C28 C27 125.35(18) . . . . ?
C30 C31 C32 N10 -0.2(2) . . . . ?
C30 C31 C32 C33 179.83(17) . . . . ?
O1 S1 C34 F1 -55.82(17) . . . . ?
O1 S1 C34 F2 64.35(16) . . . . ?
O1 S1 C34 F3 -175.88(15) . . . . ?
O2 S1 C34 F1 -175.90(15) . . . . ?
O2 S1 C34 F2 -55.73(16) . . . . ?
O2 S1 C34 F3 64.03(16) . . . . ?
O3 S1 C34 F1 64.27(16) . . . . ?
O3 S1 C34 F2 -175.56(14) . . . . ?
O3 S1 C34 F3 -55.79(16) . . . . ?
O4 S2 C35 F4 -63.85(18) . . . . ?
O4 S2 C35 F5 56.61(18) . . . . ?
O4 S2 C35 F6 176.97(14) . . . . ?
O5 S2 C35 F4 176.35(16) . . . . ?
O5 S2 C35 F5 -63.18(18) . . . . ?
O5 S2 C35 F6 57.17(17) . . . . ?
O6 S2 C35 F4 55.82(19) . . . . ?
O6 S2 C35 F5 176.29(16) . . . . ?
O6 S2 C35 F6 -63.36(17) . . . . ?
O7 S3 C36 F7 177.45(15) . . . . ?
O7 S3 C36 F8 55.66(18) . . . . ?
O7 S3 C36 F9 -63.09(16) . . . . ?
O8 S3 C36 F7 58.64(17) . . . . ?
O8 S3 C36 F8 -63.16(18) . . . . ?
O8 S3 C36 F9 178.09(14) . . . . ?
O9 S3 C36 F7 -61.56(17) . . . . ?
O9 S3 C36 F8 176.64(15) . . . . ?
O9 S3 C36 F9 57.90(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_yt187_bis_0m
_database_code_depnum_ccdc_archive 'CCDC 2389781'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 Cr N10, 3(C F3 O3 S), 10[H2O]'
_chemical_formula_sum            'C45 H54 Cr F9 N10 O19 S3'
_chemical_formula_weight         1358.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   24.8078(9)
_cell_length_b                   21.0257(10)
_cell_length_c                   11.4987(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5997.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.8986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.1380
-1.00 1.00 0.00 0.1220
-1.00 2.00 -2.00 0.1220
0.00 -1.00 0.00 0.0580
0.00 0.00 1.00 0.1080
0.00 0.00 -1.00 0.1040
0.00 1.00 0.00 0.1100
1.00 1.00 0.00 0.0770
1.00 -1.00 0.00 0.1130
1.00 2.00 2.00 0.0920

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9583
_reflns_number_total             10588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.687
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10588
_refine_ls_number_restraints     1284
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3308
_refine_ls_wR_factor_ref         0.3517
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(6)
 0.51(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O7T-N9
 -3 with sigma of 0.02
 C36-C37A \\sim C36-C37B
 with sigma of 0.02
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.02
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C40A-C39A \\sim C40B-C39B
 with sigma of 0.02
 C39A-C38A \\sim C39B-C38B
 with sigma of 0.02
 C38A-C37A \\sim C38B-C37B
 with sigma of 0.02
 C37A-C42A \\sim C37B-C42B
 with sigma of 0.02
 C42A-N6 \\sim C42B-N6
 with sigma of 0.02
 C36-C38A \\sim C36-C38B
 with sigma of 0.04
 C36-C42A \\sim C36-C42B
 with sigma of 0.04
 C41A-C39A \\sim C41B-C39B
 with sigma of 0.04
 C41A-C37A \\sim C41B-C37B
 with sigma of 0.04
 C41A-N6 \\sim C41B-N6
 with sigma of 0.04
 C40A-C38A \\sim C40B-C38B
 with sigma of 0.04
 C40A-C42A \\sim C40B-C42B
 with sigma of 0.04
 C39A-C37A \\sim C39B-C37B
 with sigma of 0.04
 C38A-C42A \\sim C38B-C42B
 with sigma of 0.04
 C37A-N6 \\sim C37B-N6
 with sigma of 0.04
 C2T-F6T \\sim C2T-F4T \\sim C2T-F5T
 with sigma of 0.02
 F6T-F4T \\sim F4T-F5T \\sim F5T-F6T
 with sigma of 0.04
 S2T-F6T \\sim S2T-F4T \\sim S2T-F5T
 with sigma of 0.04
 S2T-O5T \\sim S2T-O6T \\sim S2T-O4T
 with sigma of 0.02
 O5T-O6T \\sim O6T-O4T \\sim O5T-O4T
 with sigma of 0.04
 C2T-O5T \\sim C2T-O6T \\sim C2T-O4T
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C1T \\sim S1T \\sim O2T \\sim O3T \\sim O1T \\sim F3T \\sim F2T \\sim F1T:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C5 \\sim Cr1 \\sim N3 \\sim N5 \\sim N10 \\sim N1 \\sim N8 \\sim N6 \\sim C9
\\sim C13 \\sim N4 \\sim C21 \\sim N9 \\sim C22 \\sim N2 \\sim C1 \\sim C34
\\sim C30 \\sim C42B \\sim C42A \\sim N7 \\sim C10 \\sim C8 \\sim C12 \\sim C14
\\sim C15 \\sim C16 \\sim C20 \\sim C29 \\sim C28 \\sim C27 \\sim C23 \\sim C7
\\sim C6 \\sim C2 \\sim C33 \\sim C35 \\sim C31 \\sim C41B \\sim C37B \\sim
C41A \\sim C37A \\sim C36 \\sim C11 \\sim C17 \\sim C19 \\sim C26 \\sim C24
\\sim C3 \\sim C4 \\sim C32 \\sim C40B \\sim C38B \\sim C40A \\sim C38A \\sim
C18 \\sim C25 \\sim C39B \\sim C39A \\sim C14: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2T \\sim F6T \\sim F4T \\sim F5T \\sim S2T \\sim O5T \\sim O6T \\sim O4T:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F6T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(N6)
Uanis(N4) = Uanis(N2)
Uanis(C8) = Uanis(C14)
5. Rigid body (RIGU) restrains
 N4, C4, Cr1, N3, N5, N10, N1, N8, N6, C9, C13, C21, N9, C22, N2, C1, C30, C34,
  N7, C42B, C42A, C10, C8, C12, C14, C15, C16, C20, C29, C28, C27, C23, C7, C6,
 C2, C5, C31, C33, C35, C36, C41B, C37B, C41A, C37A, C11, C17, C19, C26, C24,
 C3, C32, C40B, C38B, C40A, C38A, C18, C25, C39B, C39A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2T, F6T, F4T, F5T, S2T, O5T, O6T, O4T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H36A)=Sof(C41B)=Sof(H41B)=Sof(C40B)=Sof(H40B)=Sof(C39B)=Sof(H39B)=
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(C42B)=1-FVAR(1)
 Sof(H36)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(C42A)=FVAR(1)
7.a Free rotating group:
 C2T(F6T,F4T,F5T,S2T,O5T,O6T,O4T)
7.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C35(H35A,H35B), C8(H8A,H8B), C14(H14A,H14B)
7.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C36(H36), C36(H36A), C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A),
  C17(H17), C18(H18), C19(H19), C20(H20), C32(H32), C31(H31), C33(H33),
 C10(H10), C2(H2), C3(H3), C4(H4), C5(H5), C25(H25), C7(H7), C12(H12), C23(H23),
  C15(H15), C26(H26), C24(H24), C11(H11), C41B(H41B), C40B(H40B), C39B(H39B),
 C38B(H38B)
7.d Fitted hexagon refined as free rotating group:
 C41A(C40A,C39A,C38A,C37A,C42A), C16(C17,C18,C19,C20,C21), C32(C31,C30,N8,C34,
 C33), C6(C1,C2,C3,C4,C5), C41B(C40B,C39B,C38B,C37B,C42B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.43730(4) 0.25059(7) 0.59426(16) 0.0235(4) Uani 1 1 d . U . . .
S1T S 0.43428(10) 0.44964(13) 0.9597(3) 0.0497(7) Uani 1 1 d . U . . .
S3T S 0.43296(11) 0.05180(13) 0.2289(2) 0.0470(7) Uani 1 1 d . . . . .
N9 N 0.5027(3) 0.1329(3) 0.5367(6) 0.0314(14) Uani 1 1 d D U . . .
N3 N 0.4364(2) 0.3161(3) 0.4590(6) 0.0270(15) Uani 1 1 d . U . . .
N5 N 0.3767(3) 0.2023(3) 0.5118(6) 0.0258(13) Uani 1 1 d . U . . .
N7 N 0.3748(3) 0.3023(4) 0.7954(7) 0.0336(15) Uani 1 1 d . U . . .
N10 N 0.4978(2) 0.2006(3) 0.5184(7) 0.0310(15) Uani 1 1 d . U . . .
O2T O 0.4651(4) 0.4856(4) 1.0358(9) 0.067(2) Uani 1 1 d . U . . .
C29 C 0.4564(4) 0.0985(4) 0.5856(8) 0.0342(18) Uani 1 1 d . U . . .
H29A H 0.423998 0.106795 0.537563 0.041 Uiso 1 1 calc R U . . .
H29B H 0.463631 0.052232 0.584138 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4172(3) 0.2693(4) 0.8706(7) 0.0282(16) Uani 1 1 d . U . . .
H35A H 0.452130 0.291383 0.861120 0.034 Uiso 1 1 calc R U . . .
H35B H 0.406502 0.272612 0.953346 0.034 Uiso 1 1 calc R U . . .
O3T O 0.4617(5) 0.4208(4) 0.8768(7) 0.070(3) Uani 1 1 d . U . . .
C9 C 0.4451(3) 0.3789(4) 0.4799(7) 0.0287(17) Uani 1 1 d . U . . .
F8T F 0.4255(5) -0.0489(4) 0.3546(9) 0.106(3) Uani 1 1 d . . . . .
C28 C 0.5495(3) 0.1101(4) 0.4899(9) 0.0361(19) Uani 1 1 d . U . . .
H28 H 0.560192 0.066863 0.484119 0.043 Uiso 1 1 calc R U . . .
F9T F 0.3662(5) -0.0430(7) 0.2399(16) 0.162(6) Uani 1 1 d . . . . .
N1 N 0.4972(3) 0.3023(3) 0.6713(6) 0.0281(11) Uani 1 1 d . U . . .
C36 C 0.3318(3) 0.3265(5) 0.8372(8) 0.0393(19) Uani 1 1 d D U . . .
H36 H 0.323572 0.334486 0.916602 0.047 Uiso 0.71(2) 1 calc R U P A 1
H36A H 0.320433 0.327266 0.916139 0.047 Uiso 0.29(2) 1 calc R U P A 2
O9T O 0.4655(3) 0.0155(3) 0.1472(6) 0.0484(17) Uani 1 1 d . . . . .
F3T F 0.3633(3) 0.4829(5) 0.7970(8) 0.089(3) Uani 1 1 d . U . . .
N4 N 0.3749(3) 0.2031(3) 0.3892(6) 0.0282(10) Uani 1 1 d . U . . .
F7T F 0.3594(4) 0.0181(5) 0.3738(12) 0.120(4) Uani 1 1 d . . . . .
C41A C 0.3083(4) 0.3284(8) 0.5325(7) 0.039(3) Uani 0.71(2) 1 d DG U P A 1
H41A H 0.328850 0.316454 0.466366 0.047 Uiso 0.71(2) 1 calc R U P A 1
C40A C 0.2568(4) 0.3534(7) 0.5183(7) 0.040(3) Uani 0.71(2) 1 d DG U P A 1
H40A H 0.242209 0.358476 0.442528 0.049 Uiso 0.71(2) 1 calc R U P A 1
C39A C 0.2267(3) 0.3709(7) 0.6151(8) 0.045(3) Uani 0.71(2) 1 d DG U P A 1
H39A H 0.191517 0.387994 0.605435 0.054 Uiso 0.71(2) 1 calc R U P A 1
C38A C 0.2480(4) 0.3635(7) 0.7260(7) 0.041(3) Uani 0.71(2) 1 d DG U P A 1
H38A H 0.227466 0.375490 0.792182 0.049 Uiso 0.71(2) 1 calc R U P A 1
C37A C 0.2995(4) 0.3385(7) 0.7402(7) 0.039(3) Uani 0.71(2) 1 d DG U P A 1
C42A C 0.3296(4) 0.3210(8) 0.6434(9) 0.033(2) Uani 0.71(2) 1 d DG U P A 1
C22 C 0.5449(3) 0.2192(4) 0.4647(8) 0.0350(18) Uani 1 1 d . U . . .
C16 C 0.3003(2) 0.1561(4) 0.4511(4) 0.043(2) Uani 1 1 d G U . . .
C17 C 0.2502(2) 0.1278(4) 0.4673(5) 0.060(3) Uani 1 1 d G U . . .
H17 H 0.229287 0.115342 0.402018 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2308(2) 0.1178(4) 0.5792(6) 0.065(3) Uani 1 1 d G U . . .
H18 H 0.196545 0.098413 0.590337 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2614(3) 0.1360(4) 0.6748(4) 0.064(3) Uani 1 1 d G U . . .
H19 H 0.248080 0.129163 0.751239 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3114(2) 0.1644(4) 0.6585(4) 0.046(2) Uani 1 1 d G U . . .
H20 H 0.332357 0.176842 0.723822 0.055 Uiso 1 1 calc R U . . .
C21 C 0.33089(19) 0.1744(3) 0.5466(5) 0.0360(18) Uani 1 1 d G U . . .
C32 C 0.4293(3) 0.0936(2) 0.9059(5) 0.064(3) Uani 1 1 d G U . . .
H32 H 0.426632 0.063181 0.966616 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4425(3) 0.07429(19) 0.7939(6) 0.054(3) Uani 1 1 d G U . . .
H31 H 0.448878 0.030584 0.778052 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4463(2) 0.1189(2) 0.7050(4) 0.0373(19) Uani 1 1 d G U . . .
N8 N 0.43698(19) 0.1828(2) 0.7281(4) 0.0279(15) Uani 1 1 d G U . . .
C34 C 0.4238(2) 0.2022(2) 0.8401(4) 0.0307(17) Uani 1 1 d G U . . .
C33 C 0.4199(3) 0.1576(3) 0.9290(4) 0.048(2) Uani 1 1 d G U . . .
H33 H 0.410878 0.170825 1.005559 0.058 Uiso 1 1 calc R U . . .
N2 N 0.5025(3) 0.3626(3) 0.6572(6) 0.0282(10) Uani 1 1 d . U . . .
C27 C 0.5785(3) 0.1629(5) 0.4524(9) 0.0394(19) Uani 1 1 d . U . . .
C3T C 0.3932(5) -0.0086(4) 0.3073(13) 0.062(3) Uani 1 1 d . . . . .
O1T O 0.3947(4) 0.4051(3) 1.0147(8) 0.066(2) Uani 1 1 d . U . . .
N6 N 0.3779(3) 0.2947(3) 0.6794(6) 0.0281(11) Uani 1 1 d D U . . .
O8T O 0.3919(4) 0.0895(6) 0.1775(9) 0.100(4) Uani 1 1 d . . . . .
C10 C 0.4435(5) 0.4243(4) 0.3967(9) 0.047(2) Uani 1 1 d . U . . .
H10 H 0.450470 0.467561 0.415326 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5778(2) 0.3363(2) 0.7417(6) 0.044(2) Uani 1 1 d G U . . .
C1 C 0.54561(17) 0.2834(3) 0.7210(5) 0.0272(16) Uani 1 1 d G U . . .
C2 C 0.5638(2) 0.2231(2) 0.7518(6) 0.036(2) Uani 1 1 d G U . . .
H2 H 0.541801 0.186953 0.737702 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6141(2) 0.2158(3) 0.8032(7) 0.051(2) Uani 1 1 d G U . . .
H3 H 0.626545 0.174685 0.824201 0.061 Uiso 1 1 calc R U . . .
C4 C 0.64629(19) 0.2688(3) 0.8238(8) 0.060(3) Uani 1 1 d G U . . .
H4 H 0.680692 0.263812 0.858932 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6281(2) 0.3290(3) 0.7931(7) 0.053(2) Uani 1 1 d G U . . .
H5 H 0.650095 0.365208 0.807163 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4580(3) 0.4001(4) 0.6072(7) 0.0272(12) Uani 1 1 d . U . . .
H8A H 0.467983 0.445693 0.607484 0.033 Uiso 1 1 calc R U . . .
H8B H 0.425444 0.394891 0.655946 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6475(4) 0.2266(6) 0.3785(12) 0.055(2) Uani 1 1 d . U . . .
H25 H 0.683373 0.231812 0.351238 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5472(4) 0.3881(4) 0.6897(9) 0.039(2) Uani 1 1 d . U . . .
H7 H 0.557907 0.431233 0.681477 0.047 Uiso 1 1 calc R U . . .
O7T O 0.4599(4) 0.0869(4) 0.3195(8) 0.074(3) Uani 1 1 d D . . . .
C12 C 0.4221(4) 0.3441(5) 0.2600(8) 0.047(2) Uani 1 1 d . U . . .
H12 H 0.412633 0.330918 0.183663 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4184(3) 0.2275(4) 0.3226(7) 0.0272(12) Uani 1 1 d . U . . .
H14A H 0.410755 0.221860 0.238688 0.033 Uiso 1 1 calc R U . . .
H14B H 0.451807 0.203948 0.341333 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5621(3) 0.2799(5) 0.4305(10) 0.041(2) Uani 1 1 d . U . . .
H23 H 0.539681 0.316406 0.435569 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3294(3) 0.1754(4) 0.3524(8) 0.0363(19) Uani 1 1 d . U . . .
H15 H 0.318670 0.169734 0.273760 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6307(4) 0.1677(5) 0.4051(11) 0.054(2) Uani 1 1 d . U . . .
H26 H 0.652712 0.131415 0.392848 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4262(3) 0.2986(4) 0.3494(7) 0.0306(17) Uani 1 1 d . U . . .
C24 C 0.6142(4) 0.2821(5) 0.3889(11) 0.050(2) Uani 1 1 d . U . . .
H24 H 0.628675 0.322070 0.366185 0.060 Uiso 1 1 calc R U . . .
F2T F 0.4302(4) 0.5454(5) 0.8200(14) 0.130(5) Uani 1 1 d . U . . .
F1T F 0.3721(5) 0.5490(5) 0.9502(13) 0.154(5) Uani 1 1 d . U . . .
C11 C 0.4313(5) 0.4059(5) 0.2815(9) 0.054(3) Uani 1 1 d . U . . .
H11 H 0.429573 0.436529 0.220866 0.065 Uiso 1 1 calc R U . . .
C1T C 0.3970(7) 0.5026(10) 0.8907(18) 0.103(5) Uani 1 1 d . U . . .
C41B C 0.3124(11) 0.3374(18) 0.5305(17) 0.036(4) Uani 0.29(2) 1 d DG U P A 2
H41B H 0.330511 0.319145 0.465747 0.044 Uiso 0.29(2) 1 calc R U P A 2
C40B C 0.2675(10) 0.3757(15) 0.5131(15) 0.041(4) Uani 0.29(2) 1 d DG U P A 2
H40B H 0.254859 0.383664 0.436507 0.049 Uiso 0.29(2) 1 calc R U P A 2
C39B C 0.2410(9) 0.4023(15) 0.6079(19) 0.042(4) Uani 0.29(2) 1 d DG U P A 2
H39B H 0.210293 0.428524 0.596005 0.050 Uiso 0.29(2) 1 calc R U P A 2
C38B C 0.2595(9) 0.3907(15) 0.7200(16) 0.039(4) Uani 0.29(2) 1 d DG U P A 2
H38B H 0.241380 0.408865 0.784744 0.047 Uiso 0.29(2) 1 calc R U P A 2
C37B C 0.3044(10) 0.3523(16) 0.7374(16) 0.039(3) Uani 0.29(2) 1 d DG U P A 2
C42B C 0.3309(11) 0.3257(19) 0.643(2) 0.035(3) Uani 0.29(2) 1 d DG U P A 2
C2T C 0.2387(2) 0.1872(3) 1.0898(6) 0.154(7) Uani 1 1 d DG U . . .
F6T F 0.2403(4) 0.1734(3) 0.9771(6) 0.232(8) Uani 1 1 d DG U . . .
F4T F 0.1872(2) 0.1937(4) 1.1193(8) 0.239(10) Uani 1 1 d DG U . . .
F5T F 0.2584(4) 0.1381(2) 1.1483(8) 0.248(9) Uani 1 1 d DG U . . .
S2T S 0.27626(12) 0.2597(2) 1.1211(4) 0.141(3) Uani 1 1 d DG U . . .
O5T O 0.33072(14) 0.2444(3) 1.0883(6) 0.068(2) Uani 1 1 d DG U . . .
O6T O 0.2501(3) 0.3062(3) 1.0487(6) 0.105(4) Uani 1 1 d DG U . . .
O4T O 0.2680(3) 0.2684(3) 1.2443(4) 0.155(7) Uani 1 1 d DG 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 N3 2.079(7) . ?
Cr1 N5 2.047(6) . ?
Cr1 N10 2.030(7) . ?
Cr1 N1 2.043(6) . ?
Cr1 N8 2.098(4) . ?
Cr1 N6 1.999(7) . ?
S1T O2T 1.386(8) . ?
S1T O3T 1.320(9) . ?
S1T O1T 1.496(9) . ?
S1T C1T 1.651(19) . ?
S3T O9T 1.455(7) . ?
S3T C3T 1.843(10) . ?
S3T O8T 1.421(10) . ?
S3T O7T 1.441(8) . ?
N9 N10 1.442(9) . ?
N9 C29 1.470(10) . ?
N9 C28 1.367(11) . ?
N3 C9 1.357(10) . ?
N3 C13 1.337(11) . ?
N5 N4 1.410(10) . ?
N5 C21 1.340(7) . ?
N7 C35 1.528(11) . ?
N7 C36 1.276(11) . ?
N7 N6 1.345(10) . ?
N10 C22 1.379(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.459(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.463(10) . ?
C9 C10 1.352(12) . ?
C9 C8 1.564(11) . ?
F8T C3T 1.288(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.390(13) . ?
F9T C3T 1.254(19) . ?
N1 N2 1.285(9) . ?
N1 C1 1.388(8) . ?
C36 H36 0.9500 . ?
C36 H36A 0.9500 . ?
C36 C37A 1.397(11) . ?
C36 C37B 1.441(17) . ?
F3T C1T 1.42(2) . ?
N4 C14 1.419(11) . ?
N4 C15 1.340(10) . ?
F7T C3T 1.264(17) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C41A C42A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A C42A 1.3900 . ?
C42A N6 1.382(9) . ?
C22 C27 1.453(13) . ?
C22 C23 1.401(14) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 C15 1.404(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 N8 1.3900 . ?
N8 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
N2 C8 1.472(11) . ?
N2 C7 1.288(10) . ?
C27 C26 1.409(13) . ?
N6 C42B 1.401(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(15) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.455(12) . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.341(15) . ?
C25 C24 1.434(16) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.408(12) . ?
C12 C11 1.343(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.538(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(12) . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
F2T C1T 1.47(2) . ?
F1T C1T 1.342(19) . ?
C11 H11 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.3900 . ?
C41B C42B 1.3900 . ?
C40B H40B 0.9500 . ?
C40B C39B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C38B 1.3900 . ?
C38B H38B 0.9500 . ?
C38B C37B 1.3900 . ?
C37B C42B 1.3900 . ?
C2T F6T 1.3289 . ?
C2T F4T 1.3284 . ?
C2T F5T 1.3251 . ?
C2T S2T 1.8238 . ?
S2T O5T 1.4390 . ?
S2T O6T 1.4375 . ?
S2T O4T 1.4425 . ?

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
N3 Cr1 N8 178.5(2) . . ?
N5 Cr1 N3 88.5(3) . . ?
N5 Cr1 N8 90.0(2) . . ?
N10 Cr1 N3 91.7(3) . . ?
N10 Cr1 N5 95.0(3) . . ?
N10 Cr1 N1 85.7(2) . . ?
N10 Cr1 N8 88.0(3) . . ?
N1 Cr1 N3 88.8(3) . . ?
N1 Cr1 N5 177.3(3) . . ?
N1 Cr1 N8 92.6(2) . . ?
N6 Cr1 N3 92.9(3) . . ?
N6 Cr1 N5 85.2(2) . . ?
N6 Cr1 N10 175.4(3) . . ?
N6 Cr1 N1 94.4(3) . . ?
N6 Cr1 N8 87.3(3) . . ?
O2T S1T O1T 115.9(5) . . ?
O2T S1T C1T 104.2(8) . . ?
O3T S1T O2T 115.0(6) . . ?
O3T S1T O1T 110.9(6) . . ?
O3T S1T C1T 104.5(8) . . ?
O1T S1T C1T 104.9(8) . . ?
O9T S3T C3T 104.6(5) . . ?
O8T S3T O9T 115.0(6) . . ?
O8T S3T C3T 101.7(7) . . ?
O8T S3T O7T 110.4(7) . . ?
O7T S3T O9T 118.5(5) . . ?
O7T S3T C3T 104.4(6) . . ?
N10 N9 C29 118.3(7) . . ?
C28 N9 N10 111.1(6) . . ?
C28 N9 C29 130.0(7) . . ?
C9 N3 Cr1 120.7(6) . . ?
C13 N3 Cr1 121.6(5) . . ?
C13 N3 C9 117.7(7) . . ?
N4 N5 Cr1 118.7(5) . . ?
C21 N5 Cr1 134.5(5) . . ?
C21 N5 N4 106.1(6) . . ?
C36 N7 C35 122.9(8) . . ?
C36 N7 N6 117.9(8) . . ?
N6 N7 C35 117.9(7) . . ?
N9 N10 Cr1 120.7(5) . . ?
C22 N10 Cr1 132.2(6) . . ?
C22 N10 N9 105.9(6) . . ?
N9 C29 H29A 109.6 . . ?
N9 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 N9 110.4(7) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N7 C35 H35A 109.1 . . ?
N7 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 N7 112.3(6) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
N3 C9 C8 118.4(7) . . ?
C10 C9 N3 123.8(8) . . ?
C10 C9 C8 117.8(7) . . ?
N9 C28 H28 126.8 . . ?
N9 C28 C27 106.3(8) . . ?
C27 C28 H28 126.8 . . ?
N2 N1 Cr1 122.9(5) . . ?
N2 N1 C1 104.3(5) . . ?
C1 N1 Cr1 131.0(5) . . ?
N7 C36 H36 127.7 . . ?
N7 C36 H36A 127.9 . . ?
N7 C36 C37A 104.5(8) . . ?
N7 C36 C37B 104.1(12) . . ?
C37A C36 H36 127.7 . . ?
C37B C36 H36A 127.9 . . ?
N5 N4 C14 121.4(6) . . ?
C15 N4 N5 109.7(7) . . ?
C15 N4 C14 128.9(7) . . ?
C40A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A C36 133.5(7) . . ?
C42A C37A C36 106.5(7) . . ?
C42A C37A C38A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
N6 C42A C41A 130.5(7) . . ?
N6 C42A C37A 109.4(7) . . ?
N10 C22 C27 107.3(7) . . ?
N10 C22 C23 129.9(8) . . ?
C23 C22 C27 122.7(8) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 133.7(5) . . ?
C21 C16 C15 106.2(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
N5 C21 C16 110.4(5) . . ?
N5 C21 C20 129.6(5) . . ?
C20 C21 C16 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 C29 120.4(5) . . ?
N8 C30 C29 119.5(5) . . ?
N8 C30 C31 120.0 . . ?
C30 N8 Cr1 121.1(3) . . ?
C34 N8 Cr1 118.8(3) . . ?
C34 N8 C30 120.0 . . ?
N8 C34 C35 122.1(5) . . ?
N8 C34 C33 120.0 . . ?
C33 C34 C35 117.8(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
N1 N2 C8 120.1(6) . . ?
N1 N2 C7 117.5(8) . . ?
C7 N2 C8 122.3(7) . . ?
C28 C27 C22 108.9(7) . . ?
C28 C27 C26 130.7(10) . . ?
C26 C27 C22 120.4(9) . . ?
F8T C3T S3T 109.0(9) . . ?
F9T C3T S3T 112.4(12) . . ?
F9T C3T F8T 102.3(12) . . ?
F9T C3T F7T 106.1(13) . . ?
F7T C3T S3T 110.2(7) . . ?
F7T C3T F8T 116.7(13) . . ?
N7 N6 Cr1 125.7(6) . . ?
N7 N6 C42A 101.6(7) . . ?
N7 N6 C42B 101.4(12) . . ?
C42A N6 Cr1 132.7(6) . . ?
C42B N6 Cr1 133.0(11) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(8) . . ?
C11 C10 H10 120.8 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7 103.3(5) . . ?
C5 C6 C7 136.5(5) . . ?
N1 C1 C6 109.7(4) . . ?
N1 C1 C2 130.3(4) . . ?
C6 C1 C2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N2 C8 C9 111.5(7) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C26 C25 H25 118.2 . . ?
C26 C25 C24 123.5(10) . . ?
C24 C25 H25 118.2 . . ?
N2 C7 C6 104.9(7) . . ?
N2 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(9) . . ?
N4 C14 H14A 109.7 . . ?
N4 C14 H14B 109.7 . . ?
N4 C14 C13 109.8(7) . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C22 C23 H23 122.8 . . ?
C24 C23 C22 114.4(9) . . ?
C24 C23 H23 122.8 . . ?
N4 C15 C16 107.7(7) . . ?
N4 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
C27 C26 H26 121.9 . . ?
C25 C26 C27 116.1(10) . . ?
C25 C26 H26 121.9 . . ?
N3 C13 C12 120.9(8) . . ?
N3 C13 C14 118.8(7) . . ?
C12 C13 C14 120.3(8) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 C25 122.7(10) . . ?
C23 C24 H24 118.6 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(9) . . ?
C12 C11 H11 120.8 . . ?
F3T C1T S1T 119.8(14) . . ?
F3T C1T F2T 95.1(15) . . ?
F2T C1T S1T 111.5(11) . . ?
F1T C1T S1T 120.2(15) . . ?
F1T C1T F3T 109.1(13) . . ?
F1T C1T F2T 95.4(16) . . ?
C40B C41B H41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C37B C36 135.3(15) . . ?
C38B C37B C42B 120.0 . . ?
C42B C37B C36 104.5(15) . . ?
C41B C42B N6 129.6(15) . . ?
C37B C42B N6 110.1(15) . . ?
C37B C42B C41B 120.0 . . ?
F6T C2T S2T 111.0 . . ?
F4T C2T F6T 107.5 . . ?
F4T C2T S2T 110.8 . . ?
F5T C2T F6T 108.3 . . ?
F5T C2T F4T 107.8 . . ?
F5T C2T S2T 111.2 . . ?
O5T S2T C2T 104.0 . . ?
O5T S2T O4T 114.7 . . ?
O6T S2T C2T 102.9 . . ?
O6T S2T O5T 115.0 . . ?
O6T S2T O4T 114.8 . . ?
O4T S2T C2T 103.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C9 C10 -177.9(8) . . . . ?
Cr1 N3 C9 C8 2.4(10) . . . . ?
Cr1 N3 C13 C12 175.5(7) . . . . ?
Cr1 N3 C13 C14 -3.8(10) . . . . ?
Cr1 N5 N4 C14 10.3(10) . . . . ?
Cr1 N5 N4 C15 -172.9(6) . . . . ?
Cr1 N5 C21 C16 171.3(6) . . . . ?
Cr1 N5 C21 C20 -6.6(12) . . . . ?
Cr1 N10 C22 C27 166.4(7) . . . . ?
Cr1 N10 C22 C23 -10.6(16) . . . . ?
Cr1 N1 N2 C8 14.8(9) . . . . ?
Cr1 N1 N2 C7 -166.2(6) . . . . ?
Cr1 N1 C1 C6 168.3(5) . . . . ?
Cr1 N1 C1 C2 -12.8(10) . . . . ?
Cr1 N8 C34 C35 -8.3(6) . . . . ?
Cr1 N8 C34 C33 175.9(4) . . . . ?
Cr1 N6 C42B C41B -3(4) . . . . ?
Cr1 N6 C42B C37B -176.2(12) . . . . ?
N9 N10 C22 C27 -0.9(9) . . . . ?
N9 N10 C22 C23 -177.9(10) . . . . ?
N9 C29 C30 C31 -127.3(6) . . . . ?
N9 C29 C30 N8 57.1(9) . . . . ?
N9 C28 C27 C22 -7.0(11) . . . . ?
N9 C28 C27 C26 175.1(11) . . . . ?
N3 C9 C10 C11 1.1(16) . . . . ?
N3 C9 C8 N2 51.7(9) . . . . ?
N5 N4 C14 C13 -62.6(10) . . . . ?
N5 N4 C15 C16 0.3(10) . . . . ?
N7 C35 C34 N8 56.7(7) . . . . ?
N7 C35 C34 C33 -127.5(5) . . . . ?
N7 C36 C37A C38A 178.9(11) . . . . ?
N7 C36 C37A C42A -2.2(10) . . . . ?
N7 C36 C37B C38B -171(3) . . . . ?
N7 C36 C37B C42B 13.7(16) . . . . ?
N7 N6 C42B C41B 176(2) . . . . ?
N7 N6 C42B C37B 3(2) . . . . ?
N10 N9 C29 C30 -66.3(9) . . . . ?
N10 N9 C28 C27 6.5(10) . . . . ?
N10 C22 C27 C28 4.9(11) . . . . ?
N10 C22 C27 C26 -176.9(9) . . . . ?
N10 C22 C23 C24 174.0(10) . . . . ?
O2T S1T C1T F3T 174.3(13) . . . . ?
O2T S1T C1T F2T 64.8(14) . . . . ?
O2T S1T C1T F1T -45.4(19) . . . . ?
C29 N9 N10 Cr1 15.3(9) . . . . ?
C29 N9 N10 C22 -175.6(8) . . . . ?
C29 N9 C28 C27 177.5(9) . . . . ?
C29 C30 N8 Cr1 -0.2(6) . . . . ?
C29 C30 N8 C34 175.6(6) . . . . ?
C35 N7 C36 C37A -167.3(9) . . . . ?
C35 N7 C36 C37B 179.6(17) . . . . ?
C35 N7 N6 Cr1 -6.1(11) . . . . ?
C35 N7 N6 C42A 170.3(10) . . . . ?
C35 N7 N6 C42B 175(2) . . . . ?
C35 C34 C33 C32 -175.9(6) . . . . ?
O3T S1T C1T F3T 53.2(16) . . . . ?
O3T S1T C1T F2T -56.3(15) . . . . ?
O3T S1T C1T F1T -166.5(16) . . . . ?
C9 N3 C13 C12 -3.0(13) . . . . ?
C9 N3 C13 C14 177.7(7) . . . . ?
C9 C10 C11 C12 -0.4(17) . . . . ?
C28 N9 N10 Cr1 -172.6(6) . . . . ?
C28 N9 N10 C22 -3.5(9) . . . . ?
C28 N9 C29 C30 123.3(9) . . . . ?
C28 C27 C26 C25 -179.3(11) . . . . ?
N1 N2 C8 C9 -62.8(9) . . . . ?
N1 N2 C7 C6 -3.4(10) . . . . ?
N1 C1 C2 C3 -178.7(7) . . . . ?
C36 N7 C35 C34 117.8(9) . . . . ?
C36 N7 N6 Cr1 -173.7(6) . . . . ?
C36 N7 N6 C42A 2.7(13) . . . . ?
C36 N7 N6 C42B 7(2) . . . . ?
C36 C37A C42A C41A -179.1(11) . . . . ?
C36 C37A C42A N6 3.9(9) . . . . ?
C36 C37B C42B N6 -10(2) . . . . ?
C36 C37B C42B C41B 176(3) . . . . ?
O9T S3T C3T F8T 56.8(11) . . . . ?
O9T S3T C3T F9T -55.9(13) . . . . ?
O9T S3T C3T F7T -174.0(11) . . . . ?
N4 N5 C21 C16 1.2(8) . . . . ?
N4 N5 C21 C20 -176.7(6) . . . . ?
N4 C14 C13 N3 58.7(10) . . . . ?
N4 C14 C13 C12 -120.6(9) . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C41A C42A N6 Cr1 -4.5(18) . . . . ?
C41A C42A N6 N7 179.5(9) . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C40A C41A C42A N6 176.3(16) . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36 178.8(14) . . . . ?
C39A C38A C37A C42A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C38A C37A C42A N6 -177.0(13) . . . . ?
C37A C42A N6 Cr1 172.1(6) . . . . ?
C37A C42A N6 N7 -3.9(10) . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C22 C27 C26 C25 3.0(17) . . . . ?
C22 C23 C24 C25 1.7(18) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C21 N5 -178.2(7) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C15 N4 177.0(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 N5 177.8(8) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C21 N5 N4 C14 -177.8(7) . . . . ?
C21 N5 N4 C15 -0.9(10) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C15 N4 0.4(9) . . . . ?
C32 C31 C30 C29 -175.6(7) . . . . ?
C32 C31 C30 N8 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C30 N8 Cr1 -175.8(4) . . . . ?
C31 C30 N8 C34 0.0 . . . . ?
C30 N8 C34 C35 175.7(6) . . . . ?
C30 N8 C34 C33 0.0 . . . . ?
N8 C34 C33 C32 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
N2 N1 C1 C6 3.8(6) . . . . ?
N2 N1 C1 C2 -177.4(5) . . . . ?
C27 C22 C23 C24 -2.6(15) . . . . ?
O1T S1T C1T F3T -63.5(16) . . . . ?
O1T S1T C1T F2T -173.0(12) . . . . ?
O1T S1T C1T F1T 76.8(18) . . . . ?
N6 N7 C35 C34 -49.2(9) . . . . ?
N6 N7 C36 C37A -0.4(13) . . . . ?
N6 N7 C36 C37B -13.4(19) . . . . ?
O8T S3T C3T F8T 176.8(10) . . . . ?
O8T S3T C3T F9T 64.1(14) . . . . ?
O8T S3T C3T F7T -53.9(12) . . . . ?
C10 C9 C8 N2 -127.9(9) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 N1 N2 C8 -179.1(6) . . . . ?
C1 N1 N2 C7 0.0(9) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C7 N2 5.3(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1 N1 179.0(6) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C7 N2 179.6(6) . . . . ?
C8 C9 C10 C11 -179.3(10) . . . . ?
C8 N2 C7 C6 175.6(7) . . . . ?
C7 N2 C8 C9 118.2(8) . . . . ?
C7 C6 C1 N1 -5.6(6) . . . . ?
C7 C6 C1 C2 175.5(7) . . . . ?
C7 C6 C5 C4 -173.6(9) . . . . ?
O7T S3T C3T F8T -68.3(11) . . . . ?
O7T S3T C3T F9T 179.0(12) . . . . ?
O7T S3T C3T F7T 60.9(12) . . . . ?
C14 N4 C15 C16 176.8(8) . . . . ?
C23 C22 C27 C28 -177.8(10) . . . . ?
C23 C22 C27 C26 0.3(15) . . . . ?
C15 N4 C14 C13 121.2(9) . . . . ?
C15 C16 C17 C18 -176.2(11) . . . . ?
C15 C16 C21 N5 -1.0(7) . . . . ?
C15 C16 C21 C20 177.1(8) . . . . ?
C26 C25 C24 C23 2(2) . . . . ?
C13 N3 C9 C10 0.6(13) . . . . ?
C13 N3 C9 C8 -179.0(7) . . . . ?
C13 C12 C11 C10 -2.0(18) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C11 C12 C13 N3 3.8(16) . . . . ?
C11 C12 C13 C14 -176.9(10) . . . . ?
C41B C40B C39B C38B 0.0 . . . . ?
C40B C41B C42B N6 -172(4) . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C40B C39B C38B C37B 0.0 . . . . ?
C39B C38B C37B C36 -174(4) . . . . ?
C39B C38B C37B C42B 0.0 . . . . ?
C38B C37B C42B N6 174(3) . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C42B C41B C40B C39B 0.0 . . . . ?
F6T C2T S2T O5T -62.4 . . . . ?
F6T C2T S2T O6T 57.9 . . . . ?
F6T C2T S2T O4T 177.5 . . . . ?
F4T C2T S2T O5T 178.2 . . . . ?
F4T C2T S2T O6T -61.5 . . . . ?
F4T C2T S2T O4T 58.2 . . . . ?
F5T C2T S2T O5T 58.3 . . . . ?
F5T C2T S2T O6T 178.6 . . . . ?
F5T C2T S2T O4T -61.8 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 402 electrons were 
found in a volume of 1636Å³ in 1 void per unit cell. 
This is consistent with the presence of 
10[H2O] per formula unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.274 -0.520 818.4 201.4 '20 water'
2 -0.250 -0.448 -0.567 818.4 201.4 '20 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(6)
2 0.51(6)

####################################################################### 
# 
# 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_ed1
_database_code_depnum_ccdc_archive 'CCDC 2266703'
loop_
_audit_author_name
_audit_author_address
'Juan Herrera'
;University of Granada
Spain
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C34 H38 Cr I4.001 N10, 3(C F3 O3 S), C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C43 H51 Cr F9 I4 N11 O10 S3'
_chemical_formula_weight         1708.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8195(5)
_cell_length_b                   22.8812(10)
_cell_length_c                   22.7016(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6638(16)
_cell_angle_gamma                90
_cell_volume                     6033.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.268
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0865 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.6479. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.051
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11878
_reflns_number_total             14938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.101
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+64.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C2S-C1SA \\sim C2S-C1SB
 with sigma of 0.02
 O1S-C3SB \\sim O1S-C3SA
 with sigma of 0.02
 F8-C37 \\sim I1B-C3 \\sim I1A-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3SB) \\sim Ueq, Uanis(C3SA) \\sim Ueq, Uanis(C1SA) \\sim Ueq,
Uanis(C1SB) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C1SB) \\sim Ueq, Uanis(C1SA) \\sim Ueq, Uanis(C3SB) \\sim Ueq,
Uanis(C3SA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=1-FVAR(1)
 Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=Sof(C3SA)=Sof(H3SA)=Sof(H3SB)=FVAR(1)
 Sof(H2SC)=Sof(H2SD)=Sof(C1SB)=Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=1-FVAR(2)
 Sof(H2SA)=Sof(H2SB)=Sof(C1SA)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=FVAR(2)
 Sof(I1A)=Sof(I1B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C23(H23A,H23B), C29(H29A,H29B), C2S(H2SA,H2SB),
 C2S(H2SC,H2SD), C3SA(H3SA,H3SB), C3SB(H3SC,H3SD)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C25(H25), C26(H26), C27(H27)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C), C4S(H4SA,H4SB,H4SC), C4S(H4SD,H4SE,H4SF), C1SA(H1SA,H1SB,H1SC),
 C1SB(H1SD,H1SE,H1SF), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 1.13792(4) 0.32475(2) 0.10645(2) 0.02906(11) Uani 1 1 d . . . . .
I3 I 1.19960(4) 0.15962(2) 0.32058(2) 0.03472(12) Uani 1 1 d . . . . .
I4 I 0.32355(4) 0.46962(2) 0.19553(2) 0.03444(12) Uani 1 1 d . . . . .
Cr1 Cr 0.77518(7) 0.32539(4) 0.27393(4) 0.01438(17) Uani 1 1 d . . . . .
N1 N 0.6821(4) 0.3119(2) 0.3414(2) 0.0167(9) Uani 1 1 d . . . . .
N2 N 0.6498(4) 0.2563(2) 0.3539(2) 0.0175(9) Uani 1 1 d . . . . .
N3 N 0.6804(4) 0.25708(19) 0.2275(2) 0.0160(9) Uani 1 1 d . . . . .
N4 N 0.8044(4) 0.3202(2) 0.1463(2) 0.0181(9) Uani 1 1 d . . . . .
N5 N 0.8622(4) 0.3326(2) 0.2033(2) 0.0168(9) Uani 1 1 d . . . . .
N6 N 0.9070(4) 0.2704(2) 0.3122(2) 0.0187(9) Uani 1 1 d . . . . .
N7 N 0.9734(4) 0.2859(2) 0.3660(2) 0.0214(10) Uani 1 1 d . . . . .
N8 N 0.8683(4) 0.3952(2) 0.3199(2) 0.0176(9) Uani 1 1 d . . . . .
N9 N 0.6812(4) 0.4416(2) 0.2286(2) 0.0198(10) Uani 1 1 d . . . . .
N10 N 0.6496(4) 0.3854(2) 0.2391(2) 0.0175(9) Uani 1 1 d . . . . .
C1 C 0.6377(6) 0.4132(3) 0.3753(3) 0.0273(13) Uani 1 1 d . . . . .
H1A H 0.7186 0.4244 0.3879 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5923 0.4292 0.4035 0.041 Uiso 1 1 calc R U . . .
H1C H 0.6086 0.4285 0.3351 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6281(5) 0.3480(3) 0.3745(3) 0.0198(11) Uani 1 1 d . . . . .
C3 C 0.5614(5) 0.3153(3) 0.4101(3) 0.0272(13) Uani 1 1 d D . . . .
C4 C 0.5797(5) 0.2559(3) 0.3941(3) 0.0259(13) Uani 1 1 d . . . . .
C5 C 0.5336(6) 0.2016(3) 0.4166(3) 0.0333(15) Uani 1 1 d . . . . .
H5A H 0.5000 0.1769 0.3826 0.050 Uiso 1 1 calc R U . . .
H5B H 0.4743 0.2117 0.4398 0.050 Uiso 1 1 calc R U . . .
H5C H 0.5962 0.1805 0.4422 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6881(5) 0.2062(2) 0.3238(3) 0.0193(11) Uani 1 1 d . . . . .
H6A H 0.6579 0.1699 0.3389 0.023 Uiso 1 1 calc R U . . .
H6B H 0.7732 0.2042 0.3325 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6469(5) 0.2105(2) 0.2575(3) 0.0199(11) Uani 1 1 d . . . . .
C8 C 0.5736(7) 0.1681(3) 0.2284(3) 0.0334(16) Uani 1 1 d . . . . .
H8 H 0.5503 0.1364 0.2503 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5344(8) 0.1722(3) 0.1671(3) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.4835 0.1437 0.1466 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5712(6) 0.2191(3) 0.1363(3) 0.0306(14) Uani 1 1 d . . . . .
H10 H 0.5469 0.2225 0.0941 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6430(5) 0.2604(2) 0.1674(3) 0.0198(11) Uani 1 1 d . . . . .
C12 C 0.6807(5) 0.3111(2) 0.1333(3) 0.0193(11) Uani 1 1 d . . . . .
H12A H 0.6561 0.3040 0.0898 0.023 Uiso 1 1 calc R U . . .
H12B H 0.6419 0.3471 0.1434 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8777(5) 0.3179(3) 0.1073(3) 0.0217(11) Uani 1 1 d . . . . .
C14 C 0.8409(6) 0.3059(3) 0.0424(3) 0.0311(14) Uani 1 1 d . . . . .
H14A H 0.8289 0.2638 0.0362 0.047 Uiso 1 1 calc R U . . .
H14B H 0.9006 0.3193 0.0208 0.047 Uiso 1 1 calc R U . . .
H14C H 0.7689 0.3267 0.0274 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9855(5) 0.3283(2) 0.1399(3) 0.0200(11) Uani 1 1 d . . . . .
C16 C 0.9744(5) 0.3379(2) 0.1990(3) 0.0211(11) Uani 1 1 d . . . . .
C17 C 1.0686(5) 0.3539(3) 0.2491(3) 0.0211(11) Uani 1 1 d . . . . .
H17A H 1.0852 0.3957 0.2470 0.032 Uiso 1 1 calc R U . . .
H17B H 1.1377 0.3313 0.2460 0.032 Uiso 1 1 calc R U . . .
H17C H 1.0450 0.3452 0.2874 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9262(6) 0.1972(3) 0.2312(3) 0.0312(14) Uani 1 1 d . . . . .
H18A H 0.8621 0.1715 0.2356 0.047 Uiso 1 1 calc R U . . .
H18B H 0.9888 0.1740 0.2203 0.047 Uiso 1 1 calc R U . . .
H18C H 0.9000 0.2261 0.1997 0.047 Uiso 1 1 calc R U . . .
C19 C 0.9685(5) 0.2279(3) 0.2889(3) 0.0244(12) Uani 1 1 d . . . . .
C20 C 1.0706(5) 0.2187(3) 0.3296(3) 0.0264(13) Uani 1 1 d . . . . .
C21 C 1.0736(5) 0.2557(3) 0.3769(3) 0.0256(13) Uani 1 1 d . . . . .
C22 C 1.1642(6) 0.2686(4) 0.4297(3) 0.0370(17) Uani 1 1 d . . . . .
H22A H 1.1874 0.3096 0.4286 0.056 Uiso 1 1 calc R U . . .
H22B H 1.2310 0.2434 0.4289 0.056 Uiso 1 1 calc R U . . .
H22C H 1.1343 0.2611 0.4664 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9329(5) 0.3291(3) 0.4041(3) 0.0233(12) Uani 1 1 d . . . . .
H23A H 0.9851 0.3298 0.4436 0.028 Uiso 1 1 calc R U . . .
H23B H 0.8552 0.3180 0.4106 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9283(5) 0.3884(3) 0.3765(3) 0.0229(12) Uani 1 1 d . . . . .
C25 C 0.9857(6) 0.4347(3) 0.4086(3) 0.0311(14) Uani 1 1 d . . . . .
H25 H 1.0241 0.4292 0.4488 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9864(7) 0.4882(3) 0.3821(4) 0.0384(17) Uani 1 1 d . . . . .
H26 H 1.0265 0.5200 0.4033 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9282(6) 0.4954(3) 0.3239(3) 0.0275(13) Uani 1 1 d . . . . .
H27 H 0.9286 0.5322 0.3046 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8691(5) 0.4486(2) 0.2940(3) 0.0204(11) Uani 1 1 d . . . . .
C29 C 0.8021(5) 0.4568(2) 0.2319(3) 0.0199(11) Uani 1 1 d . . . . .
H29A H 0.8080 0.4980 0.2197 0.024 Uiso 1 1 calc R U . . .
H29B H 0.8353 0.4319 0.2038 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5884(5) 0.4767(3) 0.2133(3) 0.0239(12) Uani 1 1 d . . . . .
C31 C 0.5999(7) 0.5397(3) 0.1989(4) 0.0409(19) Uani 1 1 d . . . . .
H31A H 0.6448 0.5597 0.2337 0.061 Uiso 1 1 calc R U . . .
H31B H 0.5233 0.5574 0.1889 0.061 Uiso 1 1 calc R U . . .
H31C H 0.6392 0.5433 0.1647 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4942(5) 0.4422(3) 0.2142(3) 0.0227(12) Uani 1 1 d . . . . .
C33 C 0.5327(5) 0.3859(2) 0.2301(3) 0.0197(11) Uani 1 1 d . . . . .
C34 C 0.4583(5) 0.3340(3) 0.2353(3) 0.0274(13) Uani 1 1 d . . . . .
H34A H 0.4352 0.3159 0.1958 0.041 Uiso 1 1 calc R U . . .
H34B H 0.3896 0.3465 0.2503 0.041 Uiso 1 1 calc R U . . .
H34C H 0.5014 0.3057 0.2631 0.041 Uiso 1 1 calc R U . . .
I1A I 0.47464(18) 0.33807(9) 0.47343(9) 0.0271(4) Uani 0.5007(14) 1 d D . P A 1
I1B I 0.44958(19) 0.35002(10) 0.45780(10) 0.0350(5) Uani 0.5007(14) 1 d D . P A
2
S1 S 0.89604(14) 0.18633(7) 0.50335(8) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.8833(8) 0.1002(4) 0.4289(4) 0.120(3) Uani 1 1 d . U . . .
F2 F 0.7510(5) 0.1002(3) 0.4825(3) 0.0758(18) Uani 1 1 d . U . . .
F3 F 0.9207(7) 0.0744(3) 0.5197(4) 0.099(2) Uani 1 1 d . U . . .
O1 O 1.0174(5) 0.1914(3) 0.5043(3) 0.0523(16) Uani 1 1 d . . . . .
O2 O 0.8656(5) 0.1899(3) 0.5618(3) 0.0530(16) Uani 1 1 d . . . . .
O3 O 0.8243(6) 0.2181(3) 0.4565(3) 0.0549(16) Uani 1 1 d . . . . .
C35 C 0.8600(9) 0.1109(4) 0.4844(6) 0.062(3) Uani 1 1 d . . . . .
S2 S 0.7756(2) 0.61446(14) 0.43458(11) 0.0617(7) Uani 1 1 d . U . . .
F4 F 0.8016(7) 0.5003(3) 0.4747(4) 0.098(2) Uani 1 1 d . U . . .
F5 F 0.6245(7) 0.5291(4) 0.4595(4) 0.109(3) Uani 1 1 d . U . . .
F6 F 0.7455(7) 0.5633(3) 0.5339(4) 0.088(2) Uani 1 1 d . U . . .
O4 O 0.7471(8) 0.5837(4) 0.3684(5) 0.099(3) Uani 1 1 d . U . . .
O5 O 0.6998(10) 0.6579(5) 0.4373(5) 0.118(4) Uani 1 1 d . U . . .
O6 O 0.8945(5) 0.6176(3) 0.4531(3) 0.0554(16) Uani 1 1 d . U . . .
C36 C 0.7344(11) 0.5478(6) 0.4758(6) 0.071(3) Uani 1 1 d . U . . .
S3 S 1.01370(12) 0.54059(6) 0.16500(7) 0.0215(3) Uani 1 1 d . . . . .
F7 F 0.9237(5) 0.4859(3) 0.0673(3) 0.0659(16) Uani 1 1 d . . . . .
F8 F 1.1082(5) 0.4967(3) 0.0791(2) 0.0572(14) Uani 1 1 d D . . . .
F9 F 0.9915(5) 0.5693(3) 0.0521(2) 0.0620(16) Uani 1 1 d . . . . .
O7 O 1.0357(4) 0.4855(2) 0.1955(2) 0.0343(11) Uani 1 1 d . . . . .
O8 O 0.9031(4) 0.56595(19) 0.1673(2) 0.0281(10) Uani 1 1 d . . . . .
O9 O 1.1071(5) 0.5814(3) 0.1768(3) 0.0495(15) Uani 1 1 d . . . . .
C37 C 1.0003(7) 0.5234(3) 0.0871(3) 0.0390(17) Uani 1 1 d D . . . .
O1S O 1.2012(5) 0.5849(3) 0.3838(3) 0.0462(14) Uani 1 1 d D . . . .
C2S C 1.2589(11) 0.5615(6) 0.3400(5) 0.078(4) Uani 1 1 d D . . . .
H2SA H 1.2618 0.5916 0.3089 0.094 Uiso 0.54(4) 1 calc R U P B 1
H2SB H 1.2142 0.5279 0.3203 0.094 Uiso 0.54(4) 1 calc R U P B 1
H2SC H 1.3110 0.5912 0.3278 0.094 Uiso 0.46(4) 1 calc R U P B 2
H2SD H 1.2025 0.5497 0.3041 0.094 Uiso 0.46(4) 1 calc R U P B 2
C4S C 1.1998(10) 0.6494(5) 0.4646(5) 0.065(3) Uani 1 1 d . . . . .
H4SA H 1.1163 0.6557 0.4559 0.098 Uiso 0.70(4) 1 calc R U P C 1
H4SB H 1.2376 0.6836 0.4857 0.098 Uiso 0.70(4) 1 calc R U P C 1
H4SC H 1.2175 0.6146 0.4898 0.098 Uiso 0.70(4) 1 calc R U P C 1
H4SD H 1.1961 0.6889 0.4476 0.098 Uiso 0.30(4) 1 calc R U P C 2
H4SE H 1.2317 0.6513 0.5076 0.098 Uiso 0.30(4) 1 calc R U P C 2
H4SF H 1.1222 0.6327 0.4586 0.098 Uiso 0.30(4) 1 calc R U P C 2
C1SA C 1.3782(17) 0.5418(12) 0.3647(11) 0.071(8) Uani 0.54(4) 1 d D U P B 1
H1SA H 1.4061 0.5617 0.4029 0.106 Uiso 0.54(4) 1 calc R U P B 1
H1SB H 1.4286 0.5513 0.3363 0.106 Uiso 0.54(4) 1 calc R U P B 1
H1SC H 1.3785 0.4995 0.3713 0.106 Uiso 0.54(4) 1 calc R U P B 1
C3SA C 1.2423(13) 0.6410(6) 0.4074(7) 0.052(5) Uani 0.70(4) 1 d D U P C 1
H3SA H 1.2127 0.6724 0.3786 0.063 Uiso 0.70(4) 1 calc R U P C 1
H3SB H 1.3275 0.6421 0.4147 0.063 Uiso 0.70(4) 1 calc R U P C 1
C1SB C 1.327(4) 0.5090(15) 0.3670(16) 0.107(14) Uani 0.46(4) 1 d D U P B 2
H1SD H 1.3724 0.5195 0.4062 0.160 Uiso 0.46(4) 1 calc R U P B 2
H1SE H 1.3792 0.4963 0.3405 0.160 Uiso 0.46(4) 1 calc R U P B 2
H1SF H 1.2744 0.4771 0.3718 0.160 Uiso 0.46(4) 1 calc R U P B 2
C3SB C 1.277(4) 0.611(3) 0.4332(17) 0.087(16) Uani 0.30(4) 1 d D U P C 2
H3SC H 1.3368 0.6347 0.4190 0.104 Uiso 0.30(4) 1 calc R U P C 2
H3SD H 1.3158 0.5804 0.4609 0.104 Uiso 0.30(4) 1 calc R U P C 2
N1S N 0.6847(7) 0.4435(3) 0.0902(3) 0.0501(18) Uani 1 1 d . . . . .
C0AA C 0.6720(11) 0.4415(5) -0.0246(5) 0.068(3) Uani 1 1 d . . . . .
H0AA H 0.6333 0.4768 -0.0427 0.102 Uiso 1 1 calc R U . . .
H0AB H 0.6280 0.4069 -0.0408 0.102 Uiso 1 1 calc R U . . .
H0AC H 0.7497 0.4394 -0.0338 0.102 Uiso 1 1 calc R U . . .
C1AA C 0.6795(8) 0.4436(4) 0.0399(4) 0.0440(18) 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
I2 C15 2.082(6) . ?
I3 C20 2.075(6) . ?
I4 C32 2.080(6) . ?
Cr1 N1 2.067(5) . ?
Cr1 N3 2.091(5) . ?
Cr1 N5 2.065(5) . ?
Cr1 N6 2.065(5) . ?
Cr1 N8 2.104(5) . ?
Cr1 N10 2.069(5) . ?
N1 N2 1.373(6) . ?
N1 C2 1.353(7) . ?
N2 C4 1.342(8) . ?
N2 C6 1.450(7) . ?
N3 C7 1.362(7) . ?
N3 C11 1.356(7) . ?
N4 N5 1.376(6) . ?
N4 C12 1.452(7) . ?
N4 C13 1.351(7) . ?
N5 C16 1.353(7) . ?
N6 N7 1.371(7) . ?
N6 C19 1.377(7) . ?
N7 C21 1.354(7) . ?
N7 C23 1.452(8) . ?
N8 C24 1.357(8) . ?
N8 C28 1.357(7) . ?
N9 N10 1.372(6) . ?
N9 C29 1.459(7) . ?
N9 C30 1.351(8) . ?
N10 C33 1.359(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(8) . ?
C2 C3 1.438(8) . ?
C3 C4 1.433(9) . ?
C3 I1A 1.984(6) . ?
C3 I1B 2.020(6) . ?
C4 C5 1.484(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.496(8) . ?
C7 C8 1.385(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 C12 1.507(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.481(9) . ?
C13 C15 1.371(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(8) . ?
C16 C17 1.482(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.489(10) . ?
C19 C20 1.394(9) . ?
C20 C21 1.363(10) . ?
C21 C22 1.481(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.492(8) . ?
C24 C25 1.390(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(8) . ?
C28 C29 1.495(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.489(9) . ?
C30 C32 1.367(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.391(8) . ?
C33 C34 1.494(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 O1 1.435(6) . ?
S1 O2 1.441(6) . ?
S1 O3 1.430(6) . ?
S1 C35 1.811(10) . ?
F1 C35 1.361(14) . ?
F2 C35 1.305(12) . ?
F3 C35 1.281(12) . ?
S2 O4 1.636(9) . ?
S2 O5 1.348(9) . ?
S2 O6 1.393(6) . ?
S2 C36 1.899(13) . ?
F4 C36 1.350(14) . ?
F5 C36 1.352(14) . ?
F6 C36 1.347(14) . ?
S3 O7 1.439(5) . ?
S3 O8 1.441(5) . ?
S3 O9 1.433(5) . ?
S3 C37 1.790(8) . ?
F7 C37 1.267(10) . ?
F8 C37 1.456(8) . ?
F9 C37 1.310(9) . ?
O1S C2S 1.411(12) . ?
O1S C3SA 1.441(13) . ?
O1S C3SB 1.43(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C2S C1SA 1.49(2) . ?
C2S C1SB 1.51(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S H4SD 0.9800 . ?
C4S H4SE 0.9800 . ?
C4S H4SF 0.9800 . ?
C4S C3SA 1.490(18) . ?
C4S C3SB 1.54(5) . ?
C1SA H1SA 0.9800 . ?
C1SA H1SB 0.9800 . ?
C1SA H1SC 0.9800 . ?
C3SA H3SA 0.9900 . ?
C3SA H3SB 0.9900 . ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SF 0.9800 . ?
C3SB H3SC 0.9900 . ?
C3SB H3SD 0.9900 . ?
N1S C1AA 1.131(11) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.451(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 87.28(18) . . ?
N1 Cr1 N8 92.69(18) . . ?
N1 Cr1 N10 86.51(19) . . ?
N3 Cr1 N8 178.97(19) . . ?
N5 Cr1 N1 175.28(19) . . ?
N5 Cr1 N3 88.06(18) . . ?
N5 Cr1 N8 91.99(18) . . ?
N5 Cr1 N10 94.36(19) . . ?
N6 Cr1 N1 93.53(19) . . ?
N6 Cr1 N3 92.80(19) . . ?
N6 Cr1 N5 85.95(19) . . ?
N6 Cr1 N8 88.23(19) . . ?
N6 Cr1 N10 175.8(2) . . ?
N10 Cr1 N3 91.38(18) . . ?
N10 Cr1 N8 87.59(18) . . ?
N2 N1 Cr1 119.9(3) . . ?
C2 N1 Cr1 133.7(4) . . ?
C2 N1 N2 105.8(4) . . ?
N1 N2 C6 120.8(4) . . ?
C4 N2 N1 112.1(5) . . ?
C4 N2 C6 127.0(5) . . ?
C7 N3 Cr1 120.7(4) . . ?
C11 N3 Cr1 120.6(4) . . ?
C11 N3 C7 118.5(5) . . ?
N5 N4 C12 121.8(5) . . ?
C13 N4 N5 111.0(5) . . ?
C13 N4 C12 127.2(5) . . ?
N4 N5 Cr1 118.8(4) . . ?
C16 N5 Cr1 134.3(4) . . ?
C16 N5 N4 105.9(5) . . ?
N7 N6 Cr1 118.7(4) . . ?
N7 N6 C19 105.6(5) . . ?
C19 N6 Cr1 132.9(4) . . ?
N6 N7 C23 120.7(5) . . ?
C21 N7 N6 111.6(5) . . ?
C21 N7 C23 127.7(5) . . ?
C24 N8 Cr1 121.1(4) . . ?
C28 N8 Cr1 120.9(4) . . ?
C28 N8 C24 118.0(5) . . ?
N10 N9 C29 120.6(4) . . ?
C30 N9 N10 111.6(5) . . ?
C30 N9 C29 127.8(5) . . ?
N9 N10 Cr1 119.3(4) . . ?
C33 N10 Cr1 134.5(4) . . ?
C33 N10 N9 105.5(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 125.0(5) . . ?
N1 C2 C3 111.0(5) . . ?
C3 C2 C1 124.0(5) . . ?
C2 C3 I1A 132.9(5) . . ?
C2 C3 I1B 125.3(5) . . ?
C4 C3 C2 103.1(5) . . ?
C4 C3 I1A 123.7(5) . . ?
C4 C3 I1B 130.8(5) . . ?
N2 C4 C3 107.9(5) . . ?
N2 C4 C5 123.4(6) . . ?
C3 C4 C5 128.7(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
N2 C6 C7 110.4(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N3 C7 C6 119.0(5) . . ?
N3 C7 C8 121.6(6) . . ?
C8 C7 C6 119.4(5) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
N3 C11 C10 122.2(5) . . ?
N3 C11 C12 119.3(5) . . ?
C10 C11 C12 118.5(5) . . ?
N4 C12 C11 112.8(5) . . ?
N4 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 123.6(6) . . ?
N4 C13 C15 106.5(5) . . ?
C15 C13 C14 129.9(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 I2 125.2(4) . . ?
C13 C15 C16 107.7(5) . . ?
C16 C15 I2 126.9(4) . . ?
N5 C16 C15 108.9(5) . . ?
N5 C16 C17 125.0(5) . . ?
C15 C16 C17 126.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N6 C19 C18 123.7(6) . . ?
N6 C19 C20 107.9(6) . . ?
C20 C19 C18 128.4(6) . . ?
C19 C20 I3 126.5(5) . . ?
C21 C20 I3 124.8(5) . . ?
C21 C20 C19 108.7(5) . . ?
N7 C21 C20 106.2(5) . . ?
N7 C21 C22 121.6(6) . . ?
C20 C21 C22 132.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.4 . . ?
N7 C23 H23B 109.4 . . ?
N7 C23 C24 111.0(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N8 C24 C23 118.3(5) . . ?
N8 C24 C25 121.8(6) . . ?
C25 C24 C23 119.9(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
N8 C28 C27 121.8(6) . . ?
N8 C28 C29 118.4(5) . . ?
C27 C28 C29 119.7(5) . . ?
N9 C29 C28 111.2(5) . . ?
N9 C29 H29A 109.4 . . ?
N9 C29 H29B 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N9 C30 C31 121.9(6) . . ?
N9 C30 C32 106.1(5) . . ?
C32 C30 C31 132.0(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 I4 125.8(4) . . ?
C30 C32 C33 108.1(5) . . ?
C33 C32 I4 126.1(4) . . ?
N10 C33 C32 108.7(5) . . ?
N10 C33 C34 125.3(5) . . ?
C32 C33 C34 126.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 S1 O2 113.6(4) . . ?
O1 S1 C35 105.7(5) . . ?
O2 S1 C35 100.7(5) . . ?
O3 S1 O1 115.1(4) . . ?
O3 S1 O2 116.2(4) . . ?
O3 S1 C35 103.1(5) . . ?
F1 C35 S1 108.2(8) . . ?
F2 C35 S1 111.9(7) . . ?
F2 C35 F1 107.7(9) . . ?
F3 C35 S1 113.1(8) . . ?
F3 C35 F1 106.1(9) . . ?
F3 C35 F2 109.5(10) . . ?
O4 S2 C36 94.6(6) . . ?
O5 S2 O4 109.5(6) . . ?
O5 S2 O6 126.2(7) . . ?
O5 S2 C36 109.7(7) . . ?
O6 S2 O4 108.9(5) . . ?
O6 S2 C36 103.2(5) . . ?
F4 C36 S2 115.6(9) . . ?
F4 C36 F5 106.1(10) . . ?
F5 C36 S2 116.2(9) . . ?
F6 C36 S2 106.5(8) . . ?
F6 C36 F4 106.1(10) . . ?
F6 C36 F5 105.4(10) . . ?
O7 S3 O8 114.8(3) . . ?
O7 S3 C37 104.9(3) . . ?
O8 S3 C37 102.1(3) . . ?
O9 S3 O7 114.6(4) . . ?
O9 S3 O8 113.8(3) . . ?
O9 S3 C37 104.6(4) . . ?
F7 C37 S3 115.2(6) . . ?
F7 C37 F8 104.8(6) . . ?
F7 C37 F9 110.9(7) . . ?
F8 C37 S3 107.2(5) . . ?
F9 C37 S3 114.0(5) . . ?
F9 C37 F8 103.5(6) . . ?
C2S O1S C3SA 115.2(9) . . ?
C2S O1S C3SB 113(2) . . ?
O1S C2S H2SA 108.9 . . ?
O1S C2S H2SB 108.9 . . ?
O1S C2S H2SC 110.1 . . ?
O1S C2S H2SD 110.1 . . ?
O1S C2S C1SA 113.3(12) . . ?
O1S C2S C1SB 107.8(17) . . ?
H2SA C2S H2SB 107.7 . . ?
H2SC C2S H2SD 108.5 . . ?
C1SA C2S H2SA 108.9 . . ?
C1SA C2S H2SB 108.9 . . ?
C1SB C2S H2SC 110.1 . . ?
C1SB C2S H2SD 110.1 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
H4SD C4S H4SE 109.5 . . ?
H4SD C4S H4SF 109.5 . . ?
H4SE C4S H4SF 109.5 . . ?
C3SA C4S H4SA 109.5 . . ?
C3SA C4S H4SB 109.5 . . ?
C3SA C4S H4SC 109.5 . . ?
C3SB C4S H4SD 109.5 . . ?
C3SB C4S H4SE 109.5 . . ?
C3SB C4S H4SF 109.5 . . ?
C2S C1SA H1SA 109.5 . . ?
C2S C1SA H1SB 109.5 . . ?
C2S C1SA H1SC 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
O1S C3SA C4S 107.1(10) . . ?
O1S C3SA H3SA 110.3 . . ?
O1S C3SA H3SB 110.3 . . ?
C4S C3SA H3SA 110.3 . . ?
C4S C3SA H3SB 110.3 . . ?
H3SA C3SA H3SB 108.6 . . ?
C2S C1SB H1SD 109.5 . . ?
C2S C1SB H1SE 109.5 . . ?
C2S C1SB H1SF 109.5 . . ?
H1SD C1SB H1SE 109.5 . . ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 109.5 . . ?
O1S C3SB C4S 105(3) . . ?
O1S C3SB H3SC 110.7 . . ?
O1S C3SB H3SD 110.7 . . ?
C4S C3SB H3SC 110.7 . . ?
C4S C3SB H3SD 110.7 . . ?
H3SC C3SB H3SD 108.8 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
N1S C1AA C0AA 178.0(10) . . ?

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
I2 C15 C16 N5 -175.5(4) . . . . ?
I2 C15 C16 C17 7.0(9) . . . . ?
I3 C20 C21 N7 -179.2(4) . . . . ?
I3 C20 C21 C22 5.4(10) . . . . ?
I4 C32 C33 N10 -179.5(4) . . . . ?
I4 C32 C33 C34 1.7(10) . . . . ?
Cr1 N1 N2 C4 -173.2(4) . . . . ?
Cr1 N1 N2 C6 5.1(6) . . . . ?
Cr1 N1 C2 C1 -9.5(9) . . . . ?
Cr1 N1 C2 C3 171.7(4) . . . . ?
Cr1 N3 C7 C6 -5.6(7) . . . . ?
Cr1 N3 C7 C8 172.8(5) . . . . ?
Cr1 N3 C11 C10 -173.5(5) . . . . ?
Cr1 N3 C11 C12 6.2(7) . . . . ?
Cr1 N5 C16 C15 167.1(4) . . . . ?
Cr1 N5 C16 C17 -15.3(9) . . . . ?
Cr1 N6 N7 C21 -162.5(4) . . . . ?
Cr1 N6 N7 C23 18.7(7) . . . . ?
Cr1 N6 C19 C18 -22.0(9) . . . . ?
Cr1 N6 C19 C20 160.1(4) . . . . ?
Cr1 N8 C24 C23 3.8(7) . . . . ?
Cr1 N8 C24 C25 -176.8(5) . . . . ?
Cr1 N8 C28 C27 178.8(5) . . . . ?
Cr1 N8 C28 C29 0.1(7) . . . . ?
Cr1 N10 C33 C32 170.2(4) . . . . ?
Cr1 N10 C33 C34 -11.1(10) . . . . ?
N1 N2 C4 C3 0.6(7) . . . . ?
N1 N2 C4 C5 -178.8(6) . . . . ?
N1 N2 C6 C7 -60.4(7) . . . . ?
N1 C2 C3 C4 -0.8(7) . . . . ?
N1 C2 C3 I1A 173.1(5) . . . . ?
N1 C2 C3 I1B -171.3(4) . . . . ?
N2 N1 C2 C1 -180.0(6) . . . . ?
N2 N1 C2 C3 1.2(6) . . . . ?
N2 C6 C7 N3 60.2(7) . . . . ?
N2 C6 C7 C8 -118.2(6) . . . . ?
N3 C7 C8 C9 1.0(11) . . . . ?
N3 C11 C12 N4 50.2(7) . . . . ?
N4 N5 C16 C15 -0.5(6) . . . . ?
N4 N5 C16 C17 177.1(5) . . . . ?
N4 C13 C15 I2 175.5(4) . . . . ?
N4 C13 C15 C16 -1.1(7) . . . . ?
N5 N4 C12 C11 -60.5(7) . . . . ?
N5 N4 C13 C14 -179.4(6) . . . . ?
N5 N4 C13 C15 0.8(6) . . . . ?
N6 N7 C21 C20 -1.5(7) . . . . ?
N6 N7 C21 C22 174.5(5) . . . . ?
N6 N7 C23 C24 -68.7(7) . . . . ?
N6 C19 C20 I3 179.7(4) . . . . ?
N6 C19 C20 C21 -1.2(7) . . . . ?
N7 N6 C19 C18 178.1(6) . . . . ?
N7 N6 C19 C20 0.2(6) . . . . ?
N7 C23 C24 N8 53.9(7) . . . . ?
N7 C23 C24 C25 -125.5(6) . . . . ?
N8 C24 C25 C26 -2.9(11) . . . . ?
N8 C28 C29 N9 56.7(7) . . . . ?
N9 N10 C33 C32 0.0(6) . . . . ?
N9 N10 C33 C34 178.8(6) . . . . ?
N9 C30 C32 I4 179.5(4) . . . . ?
N9 C30 C32 C33 -0.1(7) . . . . ?
N10 N9 C29 C28 -63.9(7) . . . . ?
N10 N9 C30 C31 -179.2(6) . . . . ?
N10 N9 C30 C32 0.2(7) . . . . ?
C1 C2 C3 C4 -179.7(6) . . . . ?
C1 C2 C3 I1A -5.8(10) . . . . ?
C1 C2 C3 I1B 9.9(9) . . . . ?
C2 N1 N2 C4 -1.1(6) . . . . ?
C2 N1 N2 C6 177.2(5) . . . . ?
C2 C3 C4 N2 0.1(7) . . . . ?
C2 C3 C4 C5 179.4(7) . . . . ?
C4 N2 C6 C7 117.7(6) . . . . ?
C6 N2 C4 C3 -177.6(5) . . . . ?
C6 N2 C4 C5 3.1(10) . . . . ?
C6 C7 C8 C9 179.4(7) . . . . ?
C7 N3 C11 C10 1.2(9) . . . . ?
C7 N3 C11 C12 -179.0(5) . . . . ?
C7 C8 C9 C10 0.6(13) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C9 C10 C11 N3 0.4(11) . . . . ?
C9 C10 C11 C12 -179.3(7) . . . . ?
C10 C11 C12 N4 -130.0(6) . . . . ?
C11 N3 C7 C6 179.6(5) . . . . ?
C11 N3 C7 C8 -2.0(9) . . . . ?
C12 N4 N5 Cr1 9.7(6) . . . . ?
C12 N4 N5 C16 179.6(5) . . . . ?
C12 N4 C13 C14 0.9(9) . . . . ?
C12 N4 C13 C15 -179.0(5) . . . . ?
C13 N4 N5 Cr1 -170.1(4) . . . . ?
C13 N4 N5 C16 -0.2(6) . . . . ?
C13 N4 C12 C11 119.3(6) . . . . ?
C13 C15 C16 N5 1.0(7) . . . . ?
C13 C15 C16 C17 -176.6(6) . . . . ?
C14 C13 C15 I2 -4.4(10) . . . . ?
C14 C13 C15 C16 179.1(6) . . . . ?
C18 C19 C20 I3 1.9(10) . . . . ?
C18 C19 C20 C21 -179.0(6) . . . . ?
C19 N6 N7 C21 0.8(6) . . . . ?
C19 N6 N7 C23 -178.0(5) . . . . ?
C19 C20 C21 N7 1.6(7) . . . . ?
C19 C20 C21 C22 -173.8(7) . . . . ?
C21 N7 C23 C24 112.7(6) . . . . ?
C23 N7 C21 C20 177.2(6) . . . . ?
C23 N7 C21 C22 -6.8(9) . . . . ?
C23 C24 C25 C26 176.5(7) . . . . ?
C24 N8 C28 C27 -0.5(8) . . . . ?
C24 N8 C28 C29 -179.3(5) . . . . ?
C24 C25 C26 C27 1.2(11) . . . . ?
C25 C26 C27 C28 0.8(11) . . . . ?
C26 C27 C28 N8 -1.1(10) . . . . ?
C26 C27 C28 C29 177.6(6) . . . . ?
C27 C28 C29 N9 -122.1(6) . . . . ?
C28 N8 C24 C23 -176.9(5) . . . . ?
C28 N8 C24 C25 2.5(9) . . . . ?
C29 N9 N10 Cr1 10.4(7) . . . . ?
C29 N9 N10 C33 -177.6(5) . . . . ?
C29 N9 C30 C31 -1.9(10) . . . . ?
C29 N9 C30 C32 177.4(6) . . . . ?
C30 N9 N10 Cr1 -172.1(4) . . . . ?
C30 N9 N10 C33 -0.1(7) . . . . ?
C30 N9 C29 C28 119.0(6) . . . . ?
C30 C32 C33 N10 0.1(7) . . . . ?
C30 C32 C33 C34 -178.7(6) . . . . ?
C31 C30 C32 I4 -1.3(11) . . . . ?
C31 C30 C32 C33 179.2(7) . . . . ?
I1A C3 C4 N2 -174.5(4) . . . . ?
I1A C3 C4 C5 4.8(10) . . . . ?
I1B C3 C4 N2 169.8(5) . . . . ?
I1B C3 C4 C5 -10.9(11) . . . . ?
O1 S1 C35 F1 -62.0(8) . . . . ?
O1 S1 C35 F2 179.5(8) . . . . ?
O1 S1 C35 F3 55.2(10) . . . . ?
O2 S1 C35 F1 179.5(7) . . . . ?
O2 S1 C35 F2 61.0(9) . . . . ?
O2 S1 C35 F3 -63.3(9) . . . . ?
O3 S1 C35 F1 59.1(8) . . . . ?
O3 S1 C35 F2 -59.4(9) . . . . ?
O3 S1 C35 F3 176.3(9) . . . . ?
O4 S2 C36 F4 65.3(10) . . . . ?
O4 S2 C36 F5 -60.1(10) . . . . ?
O4 S2 C36 F6 -177.1(8) . . . . ?
O5 S2 C36 F4 177.9(9) . . . . ?
O5 S2 C36 F5 52.5(11) . . . . ?
O5 S2 C36 F6 -64.5(10) . . . . ?
O6 S2 C36 F4 -45.3(10) . . . . ?
O6 S2 C36 F5 -170.7(9) . . . . ?
O6 S2 C36 F6 72.3(9) . . . . ?
O7 S3 C37 F7 56.8(6) . . . . ?
O7 S3 C37 F8 -59.4(6) . . . . ?
O7 S3 C37 F9 -173.4(6) . . . . ?
O8 S3 C37 F7 -63.3(6) . . . . ?
O8 S3 C37 F8 -179.5(5) . . . . ?
O8 S3 C37 F9 66.5(6) . . . . ?
O9 S3 C37 F7 177.8(6) . . . . ?
O9 S3 C37 F8 61.6(6) . . . . ?
O9 S3 C37 F9 -52.3(7) . . . . ?
C2S O1S C3SA C4S -162.2(10) . . . . ?
C2S O1S C3SB C4S 163(2) . . . . ?
C3SA O1S C2S C1SA 71.0(19) . . . . ?
C3SA O1S C2S C1SB 111(2) . . . . ?
C3SA O1S C3SB C4S 61(3) . . . . ?
C3SA C4S C3SB O1S -63(2) . . . . ?
C3SB O1S C2S C1SA 29(3) . . . . ?
C3SB O1S C2S C1SB 69(4) . . . . ?
C3SB O1S C3SA C4S -66(3) . . . . ?
C3SB C4S C3SA O1S 63.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
