# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MM_III_111820_OMePyN3_0m
_database_code_depnum_ccdc_archive 'CCDC 2126588'
loop_
_audit_author_name
_audit_author_address
'Magy Mekhail'
;texas christian university 
United States of America
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C12 H20 Cl2 Fe N4 O, C F3 O3 S'
_chemical_formula_sum            'C13 H20 Cl2 F3 Fe N4 O4 S'
_chemical_formula_weight         512.140
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.0308(5)
_cell_length_b                   13.8067(9)
_cell_length_c                   20.6288(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.035(3)
_cell_angle_gamma                90
_cell_volume                     1987.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.60
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6789
_exptl_crystal_description       prism
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.9099.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             1047.866
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.1300
0.00 -1.00 -1.00 0.1510
0.00 1.00 1.00 0.2190
-1.00 -1.00 0.00 0.1130
1.00 1.00 0.00 0.1400
-1.00 0.00 1.00 0.0970
1.00 0.00 -1.00 0.1440
1.00 1.00 1.00 0.1460
-1.00 1.00 1.00 0.1240
1.00 0.00 1.00 0.1590
1.00 -1.00 0.00 0.1150
0.00 0.00 -1.00 0.0710
0.00 0.00 1.00 0.1370
0.00 1.00 -1.00 0.1700

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.266
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.9789
_diffrn_reflns_Laue_measured_fraction_max 0.9801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            164665
_diffrn_reflns_point_group_measured_fraction_full 0.9789
_diffrn_reflns_point_group_measured_fraction_max 0.9801
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9801
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3791
_reflns_number_total             3832
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.9963
_refine_diff_density_min         -0.6814
_refine_diff_density_rms         0.1424
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.9779
_refine_ls_extinction_coef       0.0092
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.0046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0046
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+21.6446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1273
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C2(H2a,H2b), C4(H4a,H4b), C3(H3a,H3b), C7(H7a,H7b), C5(H5a,H5b)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Fe01 Fe 0.21920(8) 0.14234(4) 0.71711(3) 0.0099(2) Uani 1.000000 .
Cl2 Cl 0.53378(14) 0.10297(8) 0.74025(5) 0.0178(3) Uani 1.000000 .
S003 S 0.58786(14) 0.34013(8) 0.91928(5) 0.0133(3) Uani 1.000000 .
Cl1 Cl 0.10855(15) 0.03592(8) 0.78810(5) 0.0176(3) Uani 1.000000 .
F2 F 0.7042(4) 0.1914(2) 0.99303(13) 0.0279(7) Uani 1.000000 .
F1 F 0.7256(5) 0.1704(2) 0.89047(14) 0.0328(7) Uani 1.000000 .
O3 O 0.3989(4) 0.2978(3) 0.90601(15) 0.0224(7) Uani 1.000000 .
F3 F 0.9267(4) 0.2637(2) 0.94800(16) 0.0348(7) Uani 1.000000 .
O4 O 0.6205(5) 0.3984(2) 0.97730(16) 0.0224(7) Uani 1.000000 .
O2 O 0.6608(4) 0.3804(2) 0.86220(15) 0.0185(7) Uani 1.000000 .
N1 N 0.2043(5) 0.2743(3) 0.77311(16) 0.0121(7) Uani 1.000000 .
H1 H 0.2645(5) 0.2635(3) 0.81518(16) 0.0145(8) Uiso 1.000000 R
N2 N -0.0807(5) 0.1824(3) 0.68860(17) 0.0143(7) Uani 1.000000 .
H2 H -0.1524(5) 0.1421(3) 0.71235(17) 0.0172(9) Uiso 1.000000 R
O1 O 0.2939(5) 0.4738(2) 0.52126(15) 0.0260(8) Uani 1.000000 .
N3 N 0.1605(5) 0.0712(3) 0.62228(17) 0.0128(7) Uani 1.000000 .
H3 H 0.2095(5) 0.0086(3) 0.62643(17) 0.0154(8) Uiso 1.000000 R
N4 N 0.2780(5) 0.2508(2) 0.65112(16) 0.0105(7) Uani 1.000000 .
C1 C 0.2958(5) 0.3436(3) 0.6713(2) 0.0115(8) Uani 1.000000 .
C8 C 0.2736(5) 0.2296(3) 0.58753(19) 0.0107(8) Uani 1.000000 .
C6 C -0.0512(6) 0.0641(3) 0.6045(2) 0.0156(9) Uani 1.000000 .
H6a H -0.0811(6) 0.0488(3) 0.5575(2) 0.0188(10) Uiso 1.000000 R
H6b H -0.1033(6) 0.0116(3) 0.6299(2) 0.0188(10) Uiso 1.000000 R
C2 C 0.3027(6) 0.3561(3) 0.7442(2) 0.0151(8) Uani 1.000000 .
H2a H 0.2397(6) 0.4178(3) 0.7536(2) 0.0182(10) Uiso 1.000000 R
H2b H 0.4378(6) 0.3592(3) 0.7643(2) 0.0182(10) Uiso 1.000000 R
C11 C 0.3051(6) 0.4187(3) 0.6279(2) 0.0165(9) Uani 1.000000 .
H11 H 0.3186(6) 0.4837(3) 0.6429(2) 0.0198(11) Uiso 1.000000 R
C10 C 0.2942(6) 0.3974(3) 0.5616(2) 0.0166(9) Uani 1.000000 .
C4 C -0.1177(6) 0.2823(3) 0.7100(2) 0.0160(9) Uani 1.000000 .
H4a H -0.0761(6) 0.3301(3) 0.6788(2) 0.0192(10) Uiso 1.000000 R
H4b H -0.2561(6) 0.2918(3) 0.7127(2) 0.0192(10) Uiso 1.000000 R
C3 C -0.0031(6) 0.2948(3) 0.7770(2) 0.0168(9) Uani 1.000000 .
H3a H -0.0521(6) 0.2499(3) 0.8085(2) 0.0202(11) Uiso 1.000000 R
H3b H -0.0179(6) 0.3618(3) 0.7927(2) 0.0202(11) Uiso 1.000000 R
C7 C 0.2588(6) 0.1225(3) 0.5725(2) 0.0136(8) Uani 1.000000 .
H7a H 0.3887(6) 0.0951(3) 0.5719(2) 0.0163(10) Uiso 1.000000 R
H7b H 0.1862(6) 0.1128(3) 0.5287(2) 0.0163(10) Uiso 1.000000 R
C5 C -0.1428(6) 0.1608(3) 0.6195(2) 0.0163(9) Uani 1.000000 .
H5a H -0.2842(6) 0.1561(3) 0.6115(2) 0.0196(10) Uiso 1.000000 R
H5b H -0.1004(6) 0.2126(3) 0.5914(2) 0.0196(10) Uiso 1.000000 R
C9 C 0.2820(6) 0.3009(3) 0.5407(2) 0.0146(8) Uani 1.000000 .
H9 H 0.2795(6) 0.2848(3) 0.4958(2) 0.0175(10) Uiso 1.000000 R
C12 C 0.2608(8) 0.4565(4) 0.4518(2) 0.0252(11) Uani 1.000000 .
H12a H 0.260(5) 0.5183(4) 0.4284(2) 0.0377(16) Uiso 1.000000 GR
H12b H 0.363(3) 0.415(2) 0.4388(4) 0.0377(16) Uiso 1.000000 GR
H12c H 0.137(2) 0.424(2) 0.4409(3) 0.0377(16) Uiso 1.000000 GR
C13 C 0.7428(6) 0.2357(3) 0.9384(2) 0.0180(9) Uani 1.000000 .


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
Fe01 Cl2 2.2708(11) . y
Fe01 Cl1 2.2776(11) . y
Fe01 N1 2.167(4) . y
Fe01 N2 2.189(3) . y
Fe01 N3 2.183(3) . y
Fe01 N4 2.099(3) . y
S003 O3 1.447(3) . ?
S003 O4 1.437(3) . ?
S003 O2 1.451(3) . ?
S003 C13 1.821(5) . ?
F2 C13 1.339(5) . ?
F1 C13 1.333(5) . ?
F3 C13 1.341(5) . ?
N1 H1 0.9300 . ?
N1 C2 1.487(5) . ?
N1 C3 1.497(5) . ?
N2 H2 0.9300 . ?
N2 C4 1.482(5) . ?
N2 C5 1.469(5) . ?
O1 C10 1.343(5) . ?
O1 C12 1.444(5) . ?
N3 H3 0.9300 . ?
N3 C6 1.492(5) . ?
N3 C7 1.486(5) . ?
N4 C1 1.349(5) . ?
N4 C8 1.341(5) . ?
C1 C2 1.508(6) . ?
C1 C11 1.377(6) . ?
C8 C7 1.512(5) . ?
C8 C9 1.386(6) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C5 1.531(6) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.393(6) . ?
C10 C9 1.400(6) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C3 1.522(6) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C9 H9 0.9500 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe01 Cl2 96.37(4) . . y
N1 Fe01 Cl2 101.46(9) . . y
N1 Fe01 Cl1 99.04(10) . . y
N2 Fe01 Cl2 176.44(10) . . y
N2 Fe01 Cl1 86.69(10) . . y
N2 Fe01 N1 79.80(13) . . y
N3 Fe01 Cl2 98.80(9) . . y
N3 Fe01 Cl1 104.12(10) . . y
N3 Fe01 N1 147.15(13) . . y
N3 Fe01 N2 78.63(13) . . y
N4 Fe01 Cl2 92.47(9) . . y
N4 Fe01 Cl1 170.85(9) . . y
N4 Fe01 N1 76.82(13) . . y
N4 Fe01 N2 84.55(13) . . y
N4 Fe01 N3 76.72(13) . . y
O4 S003 O3 115.6(2) . . ?
O2 S003 O3 114.14(18) . . ?
O2 S003 O4 115.2(2) . . ?
C13 S003 O3 103.4(2) . . ?
C13 S003 O4 103.43(19) . . ?
C13 S003 O2 102.6(2) . . ?
H1 N1 Fe01 108.40(9) . . ?
C2 N1 Fe01 111.7(2) . . ?
C2 N1 H1 108.4(2) . . ?
C3 N1 Fe01 107.4(2) . . ?
C3 N1 H1 108.4(2) . . ?
C3 N1 C2 112.4(3) . . ?
H2 N2 Fe01 105.89(9) . . ?
C4 N2 Fe01 110.7(2) . . ?
C4 N2 H2 105.9(2) . . ?
C5 N2 Fe01 111.8(3) . . ?
C5 N2 H2 105.9(2) . . ?
C5 N2 C4 115.8(3) . . ?
C12 O1 C10 118.2(4) . . ?
H3 N3 Fe01 107.95(9) . . ?
C6 N3 Fe01 108.8(2) . . ?
C6 N3 H3 108.0(2) . . ?
C7 N3 Fe01 110.7(2) . . ?
C7 N3 H3 108.0(2) . . ?
C7 N3 C6 113.3(3) . . ?
C1 N4 Fe01 119.7(3) . . ?
C8 N4 Fe01 119.7(3) . . ?
C8 N4 C1 120.0(3) . . ?
C2 C1 N4 114.1(3) . . ?
C11 C1 N4 121.6(4) . . ?
C11 C1 C2 124.3(4) . . ?
C7 C8 N4 114.0(3) . . ?
C9 C8 N4 122.0(4) . . ?
C9 C8 C7 124.0(4) . . ?
H6a C6 N3 109.9(2) . . ?
H6b C6 N3 109.9(2) . . ?
H6b C6 H6a 108.3 . . ?
C5 C6 N3 108.9(3) . . ?
C5 C6 H6a 109.9(2) . . ?
C5 C6 H6b 109.9(2) . . ?
C1 C2 N1 110.7(3) . . ?
H2a C2 N1 109.5(2) . . ?
H2a C2 C1 109.5(2) . . ?
H2b C2 N1 109.5(2) . . ?
H2b C2 C1 109.5(2) . . ?
H2b C2 H2a 108.1 . . ?
H11 C11 C1 120.7(2) . . ?
C10 C11 C1 118.6(4) . . ?
C10 C11 H11 120.7(3) . . ?
C11 C10 O1 116.0(4) . . ?
C9 C10 O1 124.2(4) . . ?
C9 C10 C11 119.8(4) . . ?
H4a C4 N2 110.4(2) . . ?
H4b C4 N2 110.4(2) . . ?
H4b C4 H4a 108.6 . . ?
C3 C4 N2 106.5(3) . . ?
C3 C4 H4a 110.4(2) . . ?
C3 C4 H4b 110.4(2) . . ?
C4 C3 N1 109.9(3) . . ?
H3a C3 N1 109.7(2) . . ?
H3a C3 C4 109.7(2) . . ?
H3b C3 N1 109.7(2) . . ?
H3b C3 C4 109.7(2) . . ?
H3b C3 H3a 108.2 . . ?
C8 C7 N3 110.5(3) . . ?
H7a C7 N3 109.6(2) . . ?
H7a C7 C8 109.6(2) . . ?
H7b C7 N3 109.6(2) . . ?
H7b C7 C8 109.6(2) . . ?
H7b C7 H7a 108.1 . . ?
C6 C5 N2 106.9(3) . . ?
H5a C5 N2 110.3(2) . . ?
H5a C5 C6 110.3(2) . . ?
H5b C5 N2 110.3(2) . . ?
H5b C5 C6 110.3(2) . . ?
H5b C5 H5a 108.6 . . ?
C10 C9 C8 117.9(4) . . ?
H9 C9 C8 121.0(2) . . ?
H9 C9 C10 121.0(2) . . ?
H12a C12 O1 109.5 . . ?
H12b C12 O1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 O1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
F2 C13 S003 111.5(3) . . ?
F1 C13 S003 112.2(3) . . ?
F1 C13 F2 107.8(4) . . ?
F3 C13 S003 110.1(3) . . ?
F3 C13 F2 107.4(4) . . ?
F3 C13 F1 107.6(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
Fe01 N1 C2 C1 29.0(3) . . . . ?
Fe01 N1 C3 C4 -45.7(3) . . . . ?
Fe01 N2 C4 C3 -38.6(3) . . . . ?
Fe01 N2 C5 C6 39.2(3) . . . . ?
Fe01 N3 C6 C5 44.3(3) . . . . ?
Fe01 N3 C7 C8 -31.4(3) . . . . ?
Fe01 N4 C1 C2 9.6(3) . . . . ?
Fe01 N4 C1 C11 -169.9(3) . . . . ?
Fe01 N4 C8 C7 -10.1(3) . . . . ?
Fe01 N4 C8 C9 169.9(3) . . . . ?
N1 C2 C1 N4 -25.4(4) . . . . ?
N1 C2 C1 C11 154.1(3) . . . . ?
N1 C3 C4 N2 56.6(4) . . . . ?
N2 C5 C6 N3 -55.3(3) . . . . ?
O1 C10 C11 C1 176.6(4) . . . . ?
O1 C10 C9 C8 -176.6(4) . . . . ?
N3 C7 C8 N4 27.6(4) . . . . ?
N3 C7 C8 C9 -152.4(3) . . . . ?
N4 C1 C11 C10 0.5(5) . . . . ?
N4 C8 C9 C10 -0.4(4) . . . . ?
C1 C11 C10 C9 -2.5(5) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?


_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_mm_iii_102821_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 2144488'
loop_
_audit_author_name
_audit_author_address
'Horst Puschmann'
; Durham University
United Kingdom
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H23 Cl2 Fe N5, C F3 O3 S'
_chemical_formula_sum            'C14 H23 Cl2 F3 Fe N5 O3 S'
_chemical_formula_weight         525.18
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.8637(4)
_cell_length_b                   8.6169(5)
_cell_length_c                   36.4304(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2154.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8905.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            54536
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3761
_reflns_number_total             3778
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.241
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.1186
_refine_ls_restrained_S_all      1.098
_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)+73.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2587
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(13)
 0.50(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C14-F3 = C14-F4 = C14-F5
 1.33 with sigma of 0.02
 C14-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C14-O7
 2.58 with sigma of 0.04
 C14-O9
 2.57 with sigma of 0.04
 C14-O8
 2.56 with sigma of 0.04
 C14-F3 \\sim C14-F4 \\sim C14-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C14-O7 \\sim C14-O8 \\sim C14-O9
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 C14-F4 \\sim C2A-F4A
 with sigma of 0.02
 C14-F5 \\sim C2A-F5A
 with sigma of 0.02
 C14-S6 \\sim C2A-S6A
 with sigma of 0.02
 C14-F3 \\sim C2A-F3A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 S6-O7 \\sim S6A-O7A
 with sigma of 0.02
 S6-O8 \\sim S6A-O8A
 with sigma of 0.02
 S6-O9 \\sim S6A-O9A
 with sigma of 0.02
 F3-S6 \\sim F3A-S6A
 with sigma of 0.04
 F4-S6 \\sim F4A-S6A
 with sigma of 0.04
 F5-S6 \\sim F5A-S6A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 C14-O7 \\sim C2A-O7A
 with sigma of 0.04
 C14-O8 \\sim C2A-O8A
 with sigma of 0.04
 C14-O9 \\sim C2A-O9A
 with sigma of 0.04
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
4. Restrained planarity
 C1, N4, C8, C9, C10, C11
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
C14 \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C14, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: C14(0.6) F3(0.6) F4(0.6) F5(0.6) S6(0.6) O7(0.6) O8(0.6) O9(0.6)
 S6A(0.4) C2A(0.4) F3A(0.4) F4A(0.4) F5A(0.4) O7A(0.4) O8A(0.4) O9A(0.4)
8.a Ternary CH refined with riding coordinates:
 N3(H3), N1(H1), N2(H2)
8.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B)
8.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11)
8.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe1 Fe 0.3919(3) 0.2621(3) 0.70960(5) 0.0122(5) Uani 1 1 d . . . . .
N4 N 0.4960(8) 0.2606(19) 0.6570(3) 0.0158(18) Uani 1 1 d . . . . .
N3 N 0.365(3) 0.0165(17) 0.6953(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.415024 -0.048298 0.715283 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4998(11) 0.126(2) 0.6382(5) 0.019(3) Uani 1 1 d . U . . .
N1 N 0.366(3) 0.5042(18) 0.6939(5) 0.021(2) Uani 1 1 d . . . . .
H1 H 0.402970 0.568482 0.714954 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5338(15) 0.119(2) 0.6014(6) 0.026(3) Uani 1 1 d . U . . .
H9 H 0.534898 0.022915 0.589800 0.031 Uiso 1 1 calc R U . . .
N11 N 0.596(2) 0.268(2) 0.5452(4) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.5630(15) 0.402(2) 0.6011(5) 0.021(3) Uani 1 1 d . . . . .
H11 H 0.583697 0.496174 0.589497 0.025 Uiso 1 1 calc R U . . .
C1 C 0.5272(11) 0.395(2) 0.6384(5) 0.018(3) Uani 1 1 d . U . . .
C7 C 0.472(3) -0.015(2) 0.6612(6) 0.027(4) Uani 1 1 d . . . . .
H7A H 0.402082 -0.092673 0.647095 0.033 Uiso 1 1 calc R U . . .
H7B H 0.598996 -0.058180 0.667316 0.033 Uiso 1 1 calc R U . . .
C2 C 0.509(3) 0.539(2) 0.6619(5) 0.022(3) Uani 1 1 d . . . . .
H2A H 0.461023 0.624390 0.647311 0.026 Uiso 1 1 calc R U . . .
H2B H 0.635885 0.566910 0.671678 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5677(14) 0.256(3) 0.5803(4) 0.024(3) Uani 1 1 d . . . . .
C12 C 0.615(5) 0.121(3) 0.5218(6) 0.042(5) Uani 1 1 d . U . . .
H12A H 0.742260 0.077448 0.524953 0.063 Uiso 1 1 calc R U . . .
H12B H 0.595713 0.147368 0.496389 0.063 Uiso 1 1 calc R U . . .
H12C H 0.518183 0.047118 0.529193 0.063 Uiso 1 1 calc R U . . .
C13 C 0.584(5) 0.408(3) 0.5260(6) 0.042(6) Uani 1 1 d . . . . .
H13A H 0.459471 0.455179 0.530233 0.063 Uiso 1 1 calc R U . . .
H13B H 0.600782 0.389510 0.500205 0.063 Uiso 1 1 calc R U . . .
H13C H 0.685115 0.477160 0.534403 0.063 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7025(5) 0.2640(6) 0.73459(10) 0.0210(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2525(5) 0.2623(6) 0.76694(10) 0.0211(9) Uani 1 1 d . . . . .
N2 N 0.1002(17) 0.2674(19) 0.6859(3) 0.018(2) Uani 1 1 d . . . . .
H2 H 0.007894 0.265818 0.706428 0.022 Uiso 1 1 calc R U . . .
C5 C 0.066(3) 0.116(2) 0.6636(6) 0.027(4) Uani 1 1 d . . . . .
H5A H 0.134341 0.119743 0.640259 0.032 Uiso 1 1 calc R U . . .
H5B H -0.071243 0.098895 0.659206 0.032 Uiso 1 1 calc R U . . .
C3 C 0.155(3) 0.538(2) 0.6844(7) 0.029(4) Uani 1 1 d . . . . .
H3A H 0.083435 0.562790 0.706601 0.035 Uiso 1 1 calc R U . . .
H3B H 0.148352 0.626834 0.668097 0.035 Uiso 1 1 calc R U . . .
C4 C 0.073(3) 0.408(2) 0.6674(6) 0.027(4) Uani 1 1 d . . . . .
H4A H 0.127606 0.399053 0.642983 0.032 Uiso 1 1 calc R U . . .
H4B H -0.065959 0.426165 0.664732 0.032 Uiso 1 1 calc R U . . .
C6 C 0.155(3) -0.013(2) 0.6898(6) 0.028(3) Uani 1 1 d . . . . .
H6A H 0.088415 -0.011229 0.713266 0.033 Uiso 1 1 calc R U . . .
H6B H 0.136699 -0.114608 0.678906 0.033 Uiso 1 1 calc R U . . .
C14 C 0.093(3) 0.684(3) 0.5671(6) 0.076(5) Uani 0.6 1 d D U P A 1
F3 F 0.271(4) 0.708(4) 0.5789(9) 0.097(7) Uani 0.6 1 d D U P A 1
F4 F 0.094(4) 0.720(3) 0.5315(6) 0.079(6) Uani 0.6 1 d D U P A 1
F5 F 0.052(5) 0.534(2) 0.5678(8) 0.077(7) Uani 0.6 1 d D U P A 1
S6 S -0.080(2) 0.7986(15) 0.5927(3) 0.067(3) Uani 0.6 1 d D U P A 1
O7 O -0.094(4) 0.755(4) 0.6296(4) 0.058(6) Uani 0.6 1 d D U P A 1
O8 O -0.016(4) 0.957(2) 0.5880(7) 0.054(6) Uani 0.6 1 d D U P A 1
O9 O -0.259(3) 0.770(3) 0.5726(6) 0.055(6) Uani 0.6 1 d D U P A 1
S6A S -0.014(3) 0.7048(19) 0.5950(4) 0.059(5) Uani 0.4 1 d D . P B 2
C2A C 0.030(5) 0.825(3) 0.5544(8) 0.073(6) Uani 0.4 1 d D . P B 2
F3A F 0.199(5) 0.788(5) 0.5395(9) 0.076(7) Uani 0.4 1 d D . P B 2
F4A F 0.026(6) 0.972(3) 0.5633(11) 0.063(7) Uani 0.4 1 d D U P B 2
F5A F -0.101(6) 0.790(4) 0.5294(9) 0.088(9) Uani 0.4 1 d D . P B 2
O7A O -0.036(8) 0.553(3) 0.5799(12) 0.071(12) Uani 0.4 1 d D . P B 2
O8A O 0.157(5) 0.730(5) 0.6167(9) 0.064(8) Uani 0.4 1 d D . P B 2
O9A O -0.183(5) 0.769(5) 0.6121(11) 0.078(10) Uani 0.4 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.046(11) . y
Fe1 N3 2.187(15) . y
Fe1 N1 2.170(16) . y
Fe1 Cl2 2.318(4) . y
Fe1 Cl1 2.298(4) . y
Fe1 N2 2.180(12) . y
N4 C8 1.35(2) . ?
N4 C1 1.36(2) . ?
N3 H3 0.9800 . ?
N3 C7 1.47(3) . ?
N3 C6 1.48(3) . ?
C8 C9 1.36(3) . ?
C8 C7 1.49(3) . ?
N1 H1 0.9800 . ?
N1 C2 1.55(3) . ?
N1 C3 1.52(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.43(3) . ?
N11 C10 1.30(2) . ?
N11 C12 1.53(3) . ?
N11 C13 1.40(3) . ?
C11 H11 0.9300 . ?
C11 C1 1.38(3) . ?
C11 C10 1.47(3) . ?
C1 C2 1.51(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N2 H2 0.9800 . ?
N2 C5 1.55(2) . ?
N2 C4 1.40(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.59(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.40(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 F3 1.312(17) . ?
C14 F4 1.335(17) . ?
C14 F5 1.323(17) . ?
C14 S6 1.80(2) . ?
S6 O7 1.400(15) . ?
S6 O8 1.443(16) . ?
S6 O9 1.453(16) . ?
S6A C2A 1.83(3) . ?
S6A O7A 1.42(2) . ?
S6A O8A 1.44(2) . ?
S6A O9A 1.42(2) . ?
C2A F3A 1.32(2) . ?
C2A F4A 1.31(2) . ?
C2A F5A 1.32(2) . ?

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
N4 Fe1 N3 78.5(6) . . y
N4 Fe1 N1 77.7(6) . . y
N4 Fe1 Cl2 92.7(2) . . y
N4 Fe1 Cl1 175.8(2) . . y
N4 Fe1 N2 87.1(4) . . y
N3 Fe1 Cl2 100.3(5) . . y
N3 Fe1 Cl1 100.5(5) . . y
N1 Fe1 N3 149.3(5) . . y
N1 Fe1 Cl2 99.9(5) . . y
N1 Fe1 Cl1 101.8(5) . . y
N1 Fe1 N2 78.5(7) . . y
Cl1 Fe1 Cl2 91.49(15) . . y
N2 Fe1 N3 81.3(7) . . y
N2 Fe1 Cl2 178.4(5) . . y
N2 Fe1 Cl1 88.7(3) . . y
C8 N4 Fe1 119.2(12) . . ?
C8 N4 C1 118.6(12) . . ?
C1 N4 Fe1 121.2(12) . . ?
Fe1 N3 H3 110.2 . . ?
C7 N3 Fe1 109.9(12) . . ?
C7 N3 H3 110.2 . . ?
C7 N3 C6 110.0(17) . . ?
C6 N3 Fe1 106.3(13) . . ?
C6 N3 H3 110.2 . . ?
N4 C8 C9 122.7(18) . . ?
N4 C8 C7 114.6(16) . . ?
C9 C8 C7 122.6(18) . . ?
Fe1 N1 H1 108.4 . . ?
C2 N1 Fe1 109.2(12) . . ?
C2 N1 H1 108.4 . . ?
C3 N1 Fe1 108.9(12) . . ?
C3 N1 H1 108.4 . . ?
C3 N1 C2 113.4(16) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(19) . . ?
C10 C9 H9 119.3 . . ?
C10 N11 C12 120(2) . . ?
C10 N11 C13 123(2) . . ?
C13 N11 C12 116.1(15) . . ?
C1 C11 H11 120.8 . . ?
C1 C11 C10 118.4(17) . . ?
C10 C11 H11 120.8 . . ?
N4 C1 C11 123.7(17) . . ?
N4 C1 C2 113.7(15) . . ?
C11 C1 C2 122.5(17) . . ?
N3 C7 C8 112.7(16) . . ?
N3 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 N1 108.7(14) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C9 C10 C11 115.2(14) . . ?
N11 C10 C9 128(2) . . ?
N11 C10 C11 116(2) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Fe1 N2 H2 106.9 . . ?
C5 N2 Fe1 109.1(11) . . ?
C5 N2 H2 106.9 . . ?
C4 N2 Fe1 109.3(12) . . ?
C4 N2 H2 106.9 . . ?
C4 N2 C5 117.1(13) . . ?
N2 C5 H5A 111.3 . . ?
N2 C5 H5B 111.3 . . ?
N2 C5 C6 102.5(15) . . ?
H5A C5 H5B 109.2 . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 N1 109.5(18) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
C3 C4 N2 115.2(18) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C6 C5 109.6(17) . . ?
N3 C6 H6A 109.8 . . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
F3 C14 F4 106(2) . . ?
F3 C14 F5 110(2) . . ?
F3 C14 S6 110.9(18) . . ?
F4 C14 S6 112.2(16) . . ?
F5 C14 F4 104(2) . . ?
F5 C14 S6 112.7(18) . . ?
O7 S6 C14 113.1(14) . . ?
O7 S6 O8 112.9(17) . . ?
O7 S6 O9 112.4(16) . . ?
O8 S6 C14 105.1(14) . . ?
O8 S6 O9 110.7(17) . . ?
O9 S6 C14 101.9(12) . . ?
O7A S6A C2A 103(2) . . ?
O7A S6A O8A 116(2) . . ?
O8A S6A C2A 102.9(18) . . ?
O9A S6A C2A 106(2) . . ?
O9A S6A O7A 116(2) . . ?
O9A S6A O8A 112(2) . . ?
F3A C2A S6A 110(2) . . ?
F4A C2A S6A 110(2) . . ?
F4A C2A F3A 111(3) . . ?
F4A C2A F5A 112(3) . . ?
F5A C2A S6A 108(2) . . ?
F5A C2A F3A 105(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C8 C9 168.1(5) . . . . ?
Fe1 N4 C8 C7 -14.4(12) . . . . ?
Fe1 N4 C1 C11 -167.9(5) . . . . ?
Fe1 N4 C1 C2 9.2(11) . . . . ?
Fe1 N3 C7 C8 -23(2) . . . . ?
Fe1 N3 C6 C5 48.6(18) . . . . ?
Fe1 N1 C2 C1 33.0(17) . . . . ?
Fe1 N1 C3 C4 -36(2) . . . . ?
Fe1 N2 C5 C6 43.0(16) . . . . ?
Fe1 N2 C4 C3 -38(2) . . . . ?
N4 C8 C9 C10 0.00(10) . . . . ?
N4 C8 C7 N3 25(2) . . . . ?
N4 C1 C2 N1 -28.0(17) . . . . ?
C8 N4 C1 C11 0.00(5) . . . . ?
C8 N4 C1 C2 177.1(11) . . . . ?
C8 C9 C10 N11 -177.8(13) . . . . ?
C8 C9 C10 C11 0.00(12) . . . . ?
N1 C3 C4 N2 50(3) . . . . ?
C9 C8 C7 N3 -157.4(12) . . . . ?
C11 C1 C2 N1 149.2(11) . . . . ?
C1 N4 C8 C9 0.00(5) . . . . ?
C1 N4 C8 C7 177.5(12) . . . . ?
C1 C11 C10 C9 0.00(11) . . . . ?
C1 C11 C10 N11 178.0(11) . . . . ?
C7 N3 C6 C5 -70(2) . . . . ?
C7 C8 C9 C10 -177.3(13) . . . . ?
C2 N1 C3 C4 86(2) . . . . ?
C10 C11 C1 N4 0.00(9) . . . . ?
C10 C11 C1 C2 -176.8(12) . . . . ?
C12 N11 C10 C9 -6(2) . . . . ?
C12 N11 C10 C11 176.5(16) . . . . ?
C13 N11 C10 C9 165.1(19) . . . . ?
C13 N11 C10 C11 -13(2) . . . . ?
N2 C5 C6 N3 -61.9(19) . . . . ?
C5 N2 C4 C3 -163(2) . . . . ?
C3 N1 C2 C1 -88.6(18) . . . . ?
C4 N2 C5 C6 167.8(18) . . . . ?
C6 N3 C7 C8 94(2) . . . . ?
F3 C14 S6 O7 -66(2) . . . . ?
F3 C14 S6 O8 57(2) . . . . ?
F3 C14 S6 O9 173(2) . . . . ?
F4 C14 S6 O7 176(2) . . . . ?
F4 C14 S6 O8 -61(2) . . . . ?
F4 C14 S6 O9 55(2) . . . . ?
F5 C14 S6 O7 58(3) . . . . ?
F5 C14 S6 O8 -178(2) . . . . ?
F5 C14 S6 O9 -63(2) . . . . ?
O7A S6A C2A F3A -66(3) . . . . ?
O7A S6A C2A F4A 171(3) . . . . ?
O7A S6A C2A F5A 48(3) . . . . ?
O8A S6A C2A F3A 54(3) . . . . ?
O8A S6A C2A F4A -68(3) . . . . ?
O8A S6A C2A F5A 169(3) . . . . ?
O9A S6A C2A F3A 171(3) . . . . ?
O9A S6A C2A F4A 49(3) . . . . ?
O9A S6A C2A F5A -74(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 20 electrons were 
found in a volume of 128Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[H2O] per Formula Unit 
which account for 20 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 0.083 0.253 0.575 32.2 4.8 '0.5 H2O'
2 -0.083 0.753 0.925 32.2 4.8 '0.5 H2O'
3 0.417 0.747 0.075 32.2 4.8 '0.5 H2O'
4 0.583 0.247 0.425 32.2 4.8 '0.5 H2O'

_smtbx_masks_void_probe_radius   0.9
_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 0.50(13)
2 0.50(13)

_vrf_PLAT733_mm_iii_102821_monoclinic 
;
PROBLEM: Torsion Calc    -0.1(15), Rep    0.00(10) ......       9.90 s.u.-R
RESPONSE: the error is an indication of the low quality of the crystal 
;
####################################################################### 
# 
# 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_mm_ii_new
_database_code_depnum_ccdc_archive 'CCDC 2126621'
loop_
_audit_author_name
_audit_author_address
'magy mekhail'
;Texas Christian University 
United States of America
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C11 H17 Cl2 Fe I N4, 0.667(C F3 O3 S), 0.333(C F3.044 O3.118 S)'
_chemical_formula_sum            'C12 H17 Cl2 F3.01 Fe I N4 O3.04 S'
_chemical_formula_weight         608.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   25.1399(17)
_cell_length_b                   8.2657(5)
_cell_length_c                   31.080(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.259(2)
_cell_angle_gamma                90
_cell_volume                     6018.9(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0780
1.00 -1.00 1.00 0.2370
-1.00 -1.00 1.00 0.2170
1.00 1.00 -1.00 0.0690
1.00 1.00 0.00 0.0680
0.00 0.00 1.00 0.0650
0.00 0.00 -1.00 0.0970
0.00 1.00 1.00 0.0660
0.00 -1.00 -1.00 0.2480
1.00 0.00 -1.00 0.0370
-1.00 0.00 1.00 0.0370
-1.00 1.00 0.00 0.0860
1.00 -1.00 0.00 0.2450
1.00 0.00 0.00 0.0640
-1.00 0.00 0.00 0.0870

_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            386474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15770
_reflns_number_total             16935
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.000
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.000055(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         16935
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.257
_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)+(0.0116P)²+22.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 S00F-O01F \\sim S00G-O01G
 with sigma of 0.02
 O023-O10 \\sim O0-O10A
 with sigma of 0.04
 S00F-O023 \\sim S00G-O0
 with sigma of 0.02
 S00F-C029 \\sim S00G-C0
 with sigma of 0.02
 S00F-O10 \\sim S00G-O10A
 with sigma of 0.02
 F00R-C029 \\sim F00S-C0
 with sigma of 0.02
 O01F-C029 \\sim O01G-C0
 with sigma of 0.04
 F021-C029 \\sim F1-C0
 with sigma of 0.02
 F027-C029 \\sim F0-C0
 with sigma of 0.02
 O01F-O023 \\sim O01G-O0
 with sigma of 0.04
 O01F-O10 \\sim O01G-O10A
 with sigma of 0.04
 F021-F027 \\sim F1-F0
 with sigma of 0.04
 O023-C029 \\sim O0-C0
 with sigma of 0.04
 S00F-F00R \\sim S00G-F00S
 with sigma of 0.04
 S00F-F021 \\sim S00G-F1
 with sigma of 0.04
 S00F-F027 \\sim S00G-F0
 with sigma of 0.04
 C029-O10 \\sim C0-O10A
 with sigma of 0.04
 F00R-F021 \\sim F00S-F1
 with sigma of 0.04
 F00R-F027 \\sim F00S-F0
 with sigma of 0.04
3. Others
 Sof(O10A)=Sof(O01G)=Sof(S00G)=Sof(O0)=Sof(C0)=Sof(F0)=Sof(F1)=Sof(F00S)=1-
 FVAR(1)
 Sof(S00F)=Sof(F00R)=Sof(O01F)=Sof(F021)=Sof(O023)=Sof(F027)=Sof(C029)=
 Sof(O10)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N00P(H00P), N00Q(H00Q), N00S(H00S), N00V(H00V), N00Y(H00Y), N00Z(H00Z),
 N010(H010), N011(H011), N01C(H01)
4.b Secondary CH2 refined with riding coordinates:
 C01I(H01N,H01O), C01J(H2,H), C01O(H01P,H01Q), C01P(H3,HA), C01Q(H01R,H01S),
 C01R(H01T,H01U), C01S(H01A,H01B), C01T(H01C,H01D), C01U(H01E,H01F), C01V(H01V,
 H01W), C01W(H01G,H01I), C01X(H01J,H01K), C01Z(H01X,H01Y), C020(H02A,H02B),
 C022(H02C,H02D), C024(H02E,H02F), C025(H02G,H02H), C028(H02I,H02J)
4.c Aromatic/amide H refined with riding coordinates:
 C019(H019), C01A(H01Z), C01D(H01M), C01G(H1), C01H(H01H), C01L(H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.32649(2) 0.87090(2) 0.24813(2) 0.01429(5) Uani 1 1 d . . . . .
I002 I 0.58372(2) 0.17399(2) 0.50090(2) 0.01522(5) Uani 1 1 d . . . . .
I003 I -0.02197(7) 0.7223(2) 0.45205(2) 0.0212(2) Uani 0.954(8) 1 d . . . A -1
Fe04 Fe 0.38861(2) 0.17118(5) 0.61174(2) 0.01096(8) Uani 1 1 d . . . . .
Fe05 Fe 0.13903(2) 1.01367(5) 0.36153(2) 0.00915(8) Uani 1 1 d . . . . .
Fe06 Fe 0.18077(2) 0.97397(5) 0.65940(2) 0.01087(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34346(3) -0.04767(9) 0.56892(3) 0.01577(13) Uani 1 1 d . . . . .
Cl5 Cl 0.10053(3) 1.24214(9) 0.32052(3) 0.01686(14) Uani 1 1 d . . . . .
Cl3 Cl 0.33102(3) 0.20629(9) 0.65213(3) 0.01782(14) Uani 1 1 d . . . . .
Cl4 Cl 0.08878(3) 0.99897(10) 0.40798(3) 0.01855(14) Uani 1 1 d . . . . .
Cl1 Cl 0.15998(3) 1.23249(9) 0.63556(3) 0.01945(15) Uani 1 1 d . . . . .
S00C S 0.44410(3) -0.32454(10) 0.73636(3) 0.01616(14) Uani 1 1 d . . . . .
S00D S 0.09485(3) 0.88807(10) 0.12015(3) 0.01602(14) Uani 1 1 d . . . . .
Cl Cl 0.24538(4) 1.01547(11) 0.73059(3) 0.02417(17) Uani 1 1 d . . . . .
S00F S 0.20754(12) 0.4915(4) 0.49283(13) 0.0144(4) Uani 0.787(4) 1 d D . P B 1
F00G F 0.20110(8) 0.9886(3) 0.15954(7) 0.0253(4) Uani 1 1 d . . . . .
N00H N 0.44830(10) 0.1730(3) 0.57792(8) 0.0106(4) Uani 1 1 d . . . . .
F00I F 0.39095(10) -0.0507(3) 0.73284(8) 0.0307(5) Uani 1 1 d . . . . .
F00J F 0.1654(5) 1.0287(14) 0.08647(14) 0.029(2) Uani 0.88(5) 1 d . . . C 1
N00K N 0.19346(10) 0.9931(3) 0.32312(8) 0.0101(4) Uani 1 1 d . . . . .
O00L O 0.04637(10) 0.9597(3) 0.08516(8) 0.0238(5) Uani 1 1 d . . . . .
F00M F 0.37643(13) -0.2282(3) 0.77745(11) 0.0513(8) Uani 1 1 d . . . . .
N00N N 0.11891(10) 0.8961(3) 0.59647(8) 0.0109(4) Uani 1 1 d . . . . .
O00O O 0.47269(10) -0.4343(3) 0.77389(9) 0.0236(5) Uani 1 1 d . . . . .
N00P N 0.09536(10) 0.8397(3) 0.30850(8) 0.0119(4) Uani 1 1 d . . . . .
H00P H 0.053603 0.864445 0.297192 0.014 Uiso 1 1 calc R U . . .
N00Q N 0.22054(10) 1.1057(3) 0.40865(8) 0.0130(5) Uani 1 1 d . . . . .
H00Q H 0.212998 1.200544 0.425567 0.016 Uiso 1 1 calc R U . . .
F00R F 0.1458(4) 0.2396(9) 0.4940(3) 0.053(3) Uani 0.787(4) 1 d D . P B 1
N00S N 0.35657(12) 0.3563(3) 0.55946(10) 0.0180(5) Uani 1 1 d . . . . .
H00S H 0.314020 0.347268 0.546166 0.022 Uiso 1 1 calc R U . . .
O00T O 0.48230(11) -0.2379(3) 0.71940(9) 0.0276(6) Uani 1 1 d . . . . .
F00U F 0.1407(5) 1.1829(13) 0.1311(4) 0.034(3) Uani 0.71(12) 1 d . . . C 1
N00V N 0.46348(11) 0.0512(4) 0.66095(9) 0.0170(5) Uani 1 1 d . . . . .
H00V H 0.450143 -0.043035 0.674553 0.020 Uiso 1 1 calc R U . . .
O00W O 0.11451(11) 0.7403(4) 0.1070(2) 0.0352(16) Uani 1.00(2) 1 d . . . D 1
F00X F 0.45679(13) -0.1007(3) 0.79794(9) 0.0543(8) Uani 1 1 d . . . . .
N00Y N 0.19589(10) 0.7120(3) 0.67223(9) 0.0132(5) Uani 1 1 d . . . . .
H00Y H 0.226454 0.701883 0.703486 0.016 Uiso 1 1 calc R U . . .
N00Z N 0.18204(10) 0.7865(3) 0.39362(8) 0.0131(5) Uani 1 1 d . . . . .
H00Z H 0.165792 0.757088 0.417558 0.016 Uiso 1 1 calc R U . . .
N010 N 0.10741(11) 0.9060(3) 0.67806(8) 0.0139(5) Uani 1 1 d . . . . .
H010 H 0.103601 0.987420 0.700572 0.017 Uiso 1 1 calc R U . . .
N011 N 0.23119(10) 0.9187(3) 0.61749(9) 0.0137(5) Uani 1 1 d . . . . .
H011 H 0.261406 1.003508 0.623636 0.016 Uiso 1 1 calc R U . . .
C012 C 0.43657(12) 0.2581(3) 0.53874(10) 0.0116(5) Uani 1 1 d . . . . .
C013 C 0.17623(12) 0.9041(3) 0.28445(9) 0.0109(5) Uani 1 1 d . . . . .
C014 C 0.26871(12) 0.9306(4) 0.27999(10) 0.0124(5) Uani 1 1 d . . . . .
C015 C 0.52554(12) 0.1788(4) 0.53493(10) 0.0122(5) Uani 1 1 d . . . . .
C017 C 0.06532(12) 0.8675(4) 0.59367(10) 0.0121(5) Uani 1 1 d . . . . .
O018 O 0.39421(11) -0.3901(4) 0.70133(10) 0.0354(7) Uani 1 1 d . . . . .
C019 C 0.21289(12) 0.8705(4) 0.26152(10) 0.0125(5) Uani 1 1 d . . . . .
H019 H 0.200540 0.808193 0.233958 0.015 Uiso 1 1 calc R U . . .
C01A C 0.47478(12) 0.2646(4) 0.51582(10) 0.0127(5) Uani 1 1 d . . . . .
H01Z H 0.466555 0.325134 0.488186 0.015 Uiso 1 1 calc R U . . .
C01B C 0.49713(12) 0.0888(4) 0.59597(9) 0.0118(5) Uani 1 1 d . . . . .
N01C N 0.43741(12) 0.3802(4) 0.64875(10) 0.0220(6) Uani 1 1 d . . . . .
H01 H 0.418224 0.417633 0.670084 0.026 Uiso 1 1 calc R U . . .
C01D C 0.28582(12) 1.0260(4) 0.31988(10) 0.0120(5) Uani 1 1 d . . . . .
H01M H 0.323331 1.069255 0.332480 0.014 Uiso 1 1 calc R U . . .
C01E C 0.24616(12) 1.0552(3) 0.34035(10) 0.0109(5) Uani 1 1 d . . . . .
O01F O 0.19252(15) 0.6591(4) 0.48321(11) 0.0230(7) Uani 0.787(4) 1 d D . P B 1
C01G C 0.53736(12) 0.0891(4) 0.57519(10) 0.0138(5) Uani 1 1 d . . . . .
H1 H 0.571940 0.029925 0.588010 0.017 Uiso 1 1 calc R U . . .
C01H C 0.09530(13) 0.8287(4) 0.51752(10) 0.0150(5) Uani 1 1 d . . . . .
H01H H 0.106125 0.816857 0.491406 0.018 Uiso 1 1 calc R U . . .
C01I C 0.11452(12) 0.8516(4) 0.26861(10) 0.0130(5) Uani 1 1 d . . . . .
H01N H 0.090380 0.930751 0.246028 0.016 Uiso 1 1 calc R U . . .
H01O H 0.110126 0.745167 0.253098 0.016 Uiso 1 1 calc R U . . .
C01J C 0.37827(13) 0.3350(4) 0.52127(11) 0.0174(6) Uani 1 1 d . . . . .
H2 H 0.380351 0.441553 0.507432 0.021 Uiso 1 1 calc R U . . .
H H 0.351554 0.265845 0.496973 0.021 Uiso 1 1 calc R U . . .
C01K C 0.03992(13) 0.7955(4) 0.51459(10) 0.0161(6) Uani 1 1 d . . . . .
C01L C 0.02393(12) 0.8142(4) 0.55284(10) 0.0158(6) Uani 1 1 d . . . . .
H01L H -0.013849 0.791297 0.551035 0.019 Uiso 1 1 calc R U . . .
C01M C 0.13437(12) 0.8797(3) 0.55970(10) 0.0116(5) Uani 1 1 d . . . . .
O01N O 0.09251(17) 0.8924(11) 0.16579(11) 0.048(2) Uani 0.96(2) 1 d . . . D 1
C01O C 0.25683(12) 1.1606(4) 0.38269(10) 0.0150(6) Uani 1 1 d . . . . .
H01P H 0.297577 1.154234 0.402893 0.018 Uiso 1 1 calc R U . . .
H01Q H 0.247871 1.274671 0.373096 0.018 Uiso 1 1 calc R U . . .
C01P C 0.50181(13) -0.0105(4) 0.63778(10) 0.0183(6) Uani 1 1 d . . . . .
H3 H 0.491823 -0.124298 0.628334 0.022 Uiso 1 1 calc R U . . .
HA H 0.541753 -0.008239 0.659862 0.022 Uiso 1 1 calc R U . . .
C01Q C 0.10406(13) 0.6755(4) 0.32955(11) 0.0162(6) Uani 1 1 d . . . . .
H01R H 0.092519 0.592437 0.304924 0.019 Uiso 1 1 calc R U . . .
H01S H 0.080033 0.662337 0.348471 0.019 Uiso 1 1 calc R U . . .
C01R C 0.16679(13) 0.6525(4) 0.35978(11) 0.0158(6) Uani 1 1 d . . . . .
H01T H 0.172469 0.546918 0.375876 0.019 Uiso 1 1 calc R U . . .
H01U H 0.190905 0.655732 0.340715 0.019 Uiso 1 1 calc R U . . .
C01S C 0.19508(12) 0.9260(4) 0.56778(10) 0.0159(6) Uani 1 1 d . . . . .
H01A H 0.210705 0.851801 0.550309 0.019 Uiso 1 1 calc R U . . .
H01B H 0.195985 1.037117 0.556175 0.019 Uiso 1 1 calc R U . . .
C01T C 0.14485(13) 0.6325(4) 0.67534(11) 0.0155(6) Uani 1 1 d . . . . .
H01C H 0.155400 0.528080 0.691848 0.019 Uiso 1 1 calc R U . . .
H01D H 0.116539 0.611484 0.644066 0.019 Uiso 1 1 calc R U . . .
C01U C 0.12008(13) 0.7456(4) 0.70145(10) 0.0159(6) Uani 1 1 d . . . . .
H01E H 0.084586 0.698558 0.702950 0.019 Uiso 1 1 calc R U . . .
H01F H 0.147590 0.759364 0.733420 0.019 Uiso 1 1 calc R U . . .
C01V C 0.24849(13) 0.9768(4) 0.44286(10) 0.0168(6) Uani 1 1 d . . . . .
H01V H 0.230070 0.970249 0.466069 0.020 Uiso 1 1 calc R U . . .
H01W H 0.289243 1.004022 0.459127 0.020 Uiso 1 1 calc R U . . .
C01W C 0.05417(13) 0.9066(4) 0.63706(10) 0.0161(6) Uani 1 1 d . . . . .
H01G H 0.036005 1.014423 0.633839 0.019 Uiso 1 1 calc R U . . .
H01I H 0.027369 0.825935 0.641308 0.019 Uiso 1 1 calc R U . . .
C01X C 0.21919(14) 0.6385(4) 0.63939(11) 0.0179(6) Uani 1 1 d . . . . .
H01J H 0.187945 0.614025 0.609789 0.022 Uiso 1 1 calc R U . . .
H01K H 0.239336 0.536429 0.652190 0.022 Uiso 1 1 calc R U . . .
C01Y C 0.15250(14) 1.0301(4) 0.12534(11) 0.0194(6) Uani 1 1 d . . . . .
C01Z C 0.24364(13) 0.8152(4) 0.41883(11) 0.0170(6) Uani 1 1 d . . . . .
H01X H 0.264274 0.817770 0.397090 0.020 Uiso 1 1 calc R U . . .
H01Y H 0.260113 0.728176 0.441694 0.020 Uiso 1 1 calc R U . . .
C020 C 0.26025(13) 0.7593(4) 0.63181(12) 0.0198(6) Uani 1 1 d . . . . .
H02A H 0.293814 0.772489 0.660686 0.024 Uiso 1 1 calc R U . . .
H02B H 0.273764 0.718816 0.607581 0.024 Uiso 1 1 calc R U . . .
F021 F 0.1173(2) 0.4651(6) 0.5137(2) 0.0723(18) Uani 0.787(4) 1 d D . P B 1
C022 C 0.49212(14) 0.1678(5) 0.69860(11) 0.0285(8) Uani 1 1 d . . . . .
H02C H 0.530915 0.128371 0.717015 0.034 Uiso 1 1 calc R U . . .
H02D H 0.470241 0.176785 0.719326 0.034 Uiso 1 1 calc R U . . .
O023 O 0.24185(15) 0.4588(5) 0.54081(11) 0.0355(9) Uani 0.787(4) 1 d D . P B 1
C024 C 0.37138(18) 0.5167(4) 0.58276(14) 0.0287(8) Uani 1 1 d . . . . .
H02E H 0.345437 0.540801 0.599464 0.034 Uiso 1 1 calc R U . . .
H02F H 0.366607 0.602411 0.559410 0.034 Uiso 1 1 calc R U . . .
C025 C 0.43268(18) 0.5144(4) 0.61646(14) 0.0293(8) Uani 1 1 d . . . . .
H02G H 0.459142 0.497559 0.599797 0.035 Uiso 1 1 calc R U . . .
H02H H 0.442313 0.618236 0.633392 0.035 Uiso 1 1 calc R U . . .
C026 C 0.41555(15) -0.1671(4) 0.76258(12) 0.0222(7) Uani 1 1 d . . . . .
F027 F 0.10426(17) 0.4156(5) 0.44215(18) 0.0798(17) Uani 0.787(4) 1 d D . P B 1
C028 C 0.49600(15) 0.3317(5) 0.67847(13) 0.0309(9) Uani 1 1 d . . . . .
H02I H 0.512383 0.411752 0.703490 0.037 Uiso 1 1 calc R U . . .
H02J H 0.520834 0.325878 0.660028 0.037 Uiso 1 1 calc R U . . .
C029 C 0.1398(2) 0.3971(6) 0.4856(2) 0.0363(13) Uani 0.787(4) 1 d D . P B 1
O10 O 0.2273(3) 0.4099(7) 0.46064(19) 0.0299(14) Uani 0.787(4) 1 d D . P B 1
I3 I -0.0061(14) 0.685(3) 0.4505(4) 0.014(4) Uani 0.038(8) 1 d . . . A 1
F6 F 0.1373(19) 1.165(7) 0.143(4) 0.080(17) Uani 0.32(12) 1 d . . . C -1
F7 F 0.1512(19) 1.085(9) 0.0914(13) 0.026(11) Uani 0.13(5) 1 d . . . C -1
O9 O 0.1039(17) 0.807(6) 0.1636(12) 0.036(10) Uiso 0.11(2) 1 d . . . D -1
O1 O 0.118(2) 0.781(9) 0.088(2) 0.013(16) Uiso 0.05(2) 1 d . . . D -1
O10A O 0.2353(8) 0.370(2) 0.4727(6) 0.021(4) Uani 0.213(4) 1 d D . P B 2
O01G O 0.1495(5) 0.5388(19) 0.4470(4) 0.038(4) Uani 0.213(4) 1 d D . P B 2
S00G S 0.2012(6) 0.4881(18) 0.4848(5) 0.039(4) Uani 0.213(4) 1 d D . P B 2
O0 O 0.2337(6) 0.6194(14) 0.5124(4) 0.030(3) Uani 0.213(4) 1 d D . P B 2
C0 C 0.1757(5) 0.3774(17) 0.5232(4) 0.020(3) Uani 0.213(4) 1 d D . P B 2
F0 F 0.1451(10) 0.248(2) 0.5028(10) 0.019(3) Uani 0.213(4) 1 d D . P B 2
F1 F 0.1437(5) 0.4712(14) 0.5379(4) 0.022(2) Uani 0.213(4) 1 d D . P B 2
F00S F 0.2200(5) 0.3275(15) 0.5598(3) 0.037(3) Uani 0.213(4) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C014 2.092(3) . ?
I002 C015 2.093(3) . ?
I003 C01K 2.091(3) . ?
I003 I3 0.52(4) . ?
Fe04 Cl2 2.2884(8) . ?
Fe04 Cl3 2.2528(8) . ?
Fe04 N00H 2.122(2) . ?
Fe04 N00S 2.164(3) . ?
Fe04 N00V 2.186(3) . ?
Fe04 N01C 2.188(3) . ?
Fe05 Cl5 2.2877(8) . ?
Fe05 Cl4 2.2397(8) . ?
Fe05 N00K 2.124(2) . ?
Fe05 N00P 2.163(2) . ?
Fe05 N00Q 2.178(2) . ?
Fe05 N00Z 2.215(3) . ?
Fe06 Cl1 2.2600(9) . ?
Fe06 Cl 2.2462(8) . ?
Fe06 N00N 2.110(2) . ?
Fe06 N00Y 2.209(3) . ?
Fe06 N010 2.198(3) . ?
Fe06 N011 2.170(3) . ?
S00C O00O 1.446(2) . ?
S00C O00T 1.442(3) . ?
S00C O018 1.436(3) . ?
S00C C026 1.816(3) . ?
S00D O00L 1.434(2) . ?
S00D O00W 1.432(3) . ?
S00D O01N 1.442(3) . ?
S00D C01Y 1.826(3) . ?
S00D O9 1.45(3) . ?
S00D O1 1.58(5) . ?
S00F O01F 1.439(4) . ?
S00F O023 1.452(5) . ?
S00F C029 1.812(6) . ?
S00F O10 1.437(5) . ?
F00G C01Y 1.341(4) . ?
N00H C012 1.343(4) . ?
N00H C01B 1.344(4) . ?
F00I C026 1.322(4) . ?
F00J C01Y 1.360(10) . ?
F00J F7 0.64(8) . ?
N00K C013 1.340(4) . ?
N00K C01E 1.338(4) . ?
F00M C026 1.329(4) . ?
N00N C017 1.339(4) . ?
N00N C01M 1.341(4) . ?
N00P H00P 1.0000 . ?
N00P C01I 1.487(4) . ?
N00P C01Q 1.488(4) . ?
N00Q H00Q 1.0000 . ?
N00Q C01O 1.491(4) . ?
N00Q C01V 1.489(4) . ?
F00R C029 1.325(9) . ?
N00S H00S 1.0000 . ?
N00S C01J 1.486(4) . ?
N00S C024 1.491(5) . ?
F00U C01Y 1.324(11) . ?
F00U F7 1.58(9) . ?
N00V H00V 1.0000 . ?
N00V C01P 1.487(4) . ?
N00V C022 1.485(4) . ?
O00W O1 0.71(8) . ?
F00X C026 1.326(4) . ?
N00Y H00Y 1.0000 . ?
N00Y C01T 1.476(4) . ?
N00Y C01X 1.479(4) . ?
N00Z H00Z 1.0000 . ?
N00Z C01R 1.479(4) . ?
N00Z C01Z 1.479(4) . ?
N010 H010 1.0000 . ?
N010 C01U 1.490(4) . ?
N010 C01W 1.476(4) . ?
N011 H011 1.0000 . ?
N011 C01S 1.483(4) . ?
N011 C020 1.494(4) . ?
C012 C01A 1.389(4) . ?
C012 C01J 1.506(4) . ?
C013 C019 1.382(4) . ?
C013 C01I 1.511(4) . ?
C014 C019 1.400(4) . ?
C014 C01D 1.399(4) . ?
C015 C01A 1.391(4) . ?
C015 C01G 1.391(4) . ?
C017 C01L 1.389(4) . ?
C017 C01W 1.509(4) . ?
C019 H019 0.9500 . ?
C01A H01Z 0.9500 . ?
C01B C01G 1.383(4) . ?
C01B C01P 1.505(4) . ?
N01C H01 1.0000 . ?
N01C C025 1.471(5) . ?
N01C C028 1.482(5) . ?
C01D H01M 0.9500 . ?
C01D C01E 1.385(4) . ?
C01E C01O 1.519(4) . ?
C01G H1 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01K 1.389(4) . ?
C01H C01M 1.388(4) . ?
C01I H01N 0.9900 . ?
C01I H01O 0.9900 . ?
C01J H2 0.9900 . ?
C01J H 0.9900 . ?
C01K C01L 1.395(4) . ?
C01K I3 2.114(11) . ?
C01L H01L 0.9500 . ?
C01M C01S 1.504(4) . ?
O01N O9 0.77(5) . ?
C01O H01P 0.9900 . ?
C01O H01Q 0.9900 . ?
C01P H3 0.9900 . ?
C01P HA 0.9900 . ?
C01Q H01R 0.9900 . ?
C01Q H01S 0.9900 . ?
C01Q C01R 1.527(4) . ?
C01R H01T 0.9900 . ?
C01R H01U 0.9900 . ?
C01S H01A 0.9900 . ?
C01S H01B 0.9900 . ?
C01T H01C 0.9900 . ?
C01T H01D 0.9900 . ?
C01T C01U 1.512(4) . ?
C01U H01E 0.9900 . ?
C01U H01F 0.9900 . ?
C01V H01V 0.9900 . ?
C01V H01W 0.9900 . ?
C01V C01Z 1.514(5) . ?
C01W H01G 0.9900 . ?
C01W H01I 0.9900 . ?
C01X H01J 0.9900 . ?
C01X H01K 0.9900 . ?
C01X C020 1.515(5) . ?
C01Y F6 1.36(4) . ?
C01Y F7 1.14(3) . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
F021 C029 1.324(7) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C022 C028 1.510(6) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C025 1.517(6) . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
F027 C029 1.332(7) . ?
C028 H02I 0.9900 . ?
C028 H02J 0.9900 . ?
O10A S00G 1.434(14) . ?
O01G S00G 1.463(14) . ?
S00G O0 1.440(15) . ?
S00G C0 1.797(14) . ?
C0 F0 1.338(17) . ?
C0 F1 1.311(14) . ?
C0 F00S 1.337(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
I3 I003 C01K 85.4(11) . . ?
Cl3 Fe04 Cl2 98.19(3) . . ?
N00H Fe04 Cl2 90.46(7) . . ?
N00H Fe04 Cl3 171.21(7) . . ?
N00H Fe04 N00S 76.15(9) . . ?
N00H Fe04 N00V 76.44(9) . . ?
N00H Fe04 N01C 83.83(10) . . ?
N00S Fe04 Cl2 98.70(8) . . ?
N00S Fe04 Cl3 100.83(7) . . ?
N00S Fe04 N00V 146.94(10) . . ?
N00S Fe04 N01C 79.72(12) . . ?
N00V Fe04 Cl2 99.66(8) . . ?
N00V Fe04 Cl3 103.47(7) . . ?
N00V Fe04 N01C 79.29(12) . . ?
N01C Fe04 Cl2 174.29(8) . . ?
N01C Fe04 Cl3 87.51(7) . . ?
Cl4 Fe05 Cl5 100.40(3) . . ?
N00K Fe05 Cl5 88.93(7) . . ?
N00K Fe05 Cl4 170.67(7) . . ?
N00K Fe05 N00P 76.75(9) . . ?
N00K Fe05 N00Q 76.41(9) . . ?
N00K Fe05 N00Z 82.90(9) . . ?
N00P Fe05 Cl5 97.41(7) . . ?
N00P Fe05 Cl4 101.89(7) . . ?
N00P Fe05 N00Q 146.94(9) . . ?
N00P Fe05 N00Z 79.01(9) . . ?
N00Q Fe05 Cl5 101.02(7) . . ?
N00Q Fe05 Cl4 101.46(7) . . ?
N00Q Fe05 N00Z 78.85(10) . . ?
N00Z Fe05 Cl5 171.64(7) . . ?
N00Z Fe05 Cl4 87.78(7) . . ?
Cl Fe06 Cl1 100.21(3) . . ?
N00N Fe06 Cl1 88.81(7) . . ?
N00N Fe06 Cl 170.51(7) . . ?
N00N Fe06 N00Y 83.64(9) . . ?
N00N Fe06 N010 76.09(9) . . ?
N00N Fe06 N011 76.94(9) . . ?
N00Y Fe06 Cl1 171.87(7) . . ?
N00Y Fe06 Cl 87.49(7) . . ?
N010 Fe06 Cl1 102.22(7) . . ?
N010 Fe06 Cl 98.94(7) . . ?
N010 Fe06 N00Y 78.92(10) . . ?
N011 Fe06 Cl1 96.80(7) . . ?
N011 Fe06 Cl 104.61(7) . . ?
N011 Fe06 N00Y 78.59(10) . . ?
N011 Fe06 N010 146.44(10) . . ?
O00O S00C C026 104.43(16) . . ?
O00T S00C O00O 113.84(15) . . ?
O00T S00C C026 103.43(17) . . ?
O018 S00C O00O 114.65(18) . . ?
O018 S00C O00T 115.11(18) . . ?
O018 S00C C026 103.40(16) . . ?
O00L S00D O01N 114.1(3) . . ?
O00L S00D C01Y 103.33(15) . . ?
O00L S00D O9 134.4(17) . . ?
O00L S00D O1 99(2) . . ?
O00W S00D O00L 115.0(2) . . ?
O00W S00D O01N 116.3(5) . . ?
O00W S00D C01Y 103.2(2) . . ?
O00W S00D O9 85(2) . . ?
O00W S00D O1 26(3) . . ?
O01N S00D C01Y 102.2(2) . . ?
O01N S00D O9 31.0(19) . . ?
O01N S00D O1 142(3) . . ?
O9 S00D C01Y 111.3(13) . . ?
O9 S00D O1 111(4) . . ?
O1 S00D C01Y 88(3) . . ?
O01F S00F O023 113.9(3) . . ?
O01F S00F C029 103.0(3) . . ?
O023 S00F C029 103.2(3) . . ?
O10 S00F O01F 116.0(3) . . ?
O10 S00F O023 113.6(3) . . ?
O10 S00F C029 105.1(4) . . ?
C012 N00H Fe04 119.37(19) . . ?
C01B N00H Fe04 119.52(19) . . ?
C01B N00H C012 121.1(2) . . ?
F7 F00J C01Y 57(2) . . ?
C013 N00K Fe05 118.91(19) . . ?
C01E N00K Fe05 119.36(19) . . ?
C01E N00K C013 121.4(2) . . ?
C017 N00N Fe06 120.01(19) . . ?
C017 N00N C01M 121.5(2) . . ?
C01M N00N Fe06 118.48(19) . . ?
Fe05 N00P H00P 108.0 . . ?
C01I N00P Fe05 111.27(17) . . ?
C01I N00P H00P 108.0 . . ?
C01I N00P C01Q 112.8(2) . . ?
C01Q N00P Fe05 108.56(17) . . ?
C01Q N00P H00P 108.0 . . ?
Fe05 N00Q H00Q 108.4 . . ?
C01O N00Q Fe05 110.71(17) . . ?
C01O N00Q H00Q 108.4 . . ?
C01V N00Q Fe05 108.41(18) . . ?
C01V N00Q H00Q 108.4 . . ?
C01V N00Q C01O 112.4(2) . . ?
Fe04 N00S H00S 108.0 . . ?
C01J N00S Fe04 111.80(18) . . ?
C01J N00S H00S 108.0 . . ?
C01J N00S C024 113.2(3) . . ?
C024 N00S Fe04 107.7(2) . . ?
C024 N00S H00S 108.0 . . ?
C01Y F00U F7 45.3(18) . . ?
Fe04 N00V H00V 108.3 . . ?
C01P N00V Fe04 111.19(18) . . ?
C01P N00V H00V 108.3 . . ?
C022 N00V Fe04 107.8(2) . . ?
C022 N00V H00V 108.3 . . ?
C022 N00V C01P 113.0(3) . . ?
O1 O00W S00D 89(4) . . ?
Fe06 N00Y H00Y 106.2 . . ?
C01T N00Y Fe06 110.58(18) . . ?
C01T N00Y H00Y 106.2 . . ?
C01T N00Y C01X 115.7(2) . . ?
C01X N00Y Fe06 111.32(19) . . ?
C01X N00Y H00Y 106.2 . . ?
Fe05 N00Z H00Z 106.1 . . ?
C01R N00Z Fe05 110.88(18) . . ?
C01R N00Z H00Z 106.1 . . ?
C01R N00Z C01Z 116.6(2) . . ?
C01Z N00Z Fe05 110.43(19) . . ?
C01Z N00Z H00Z 106.1 . . ?
Fe06 N010 H010 108.4 . . ?
C01U N010 Fe06 107.74(18) . . ?
C01U N010 H010 108.4 . . ?
C01W N010 Fe06 110.89(18) . . ?
C01W N010 H010 108.4 . . ?
C01W N010 C01U 113.0(2) . . ?
Fe06 N011 H011 107.8 . . ?
C01S N011 Fe06 110.28(18) . . ?
C01S N011 H011 107.8 . . ?
C01S N011 C020 113.3(3) . . ?
C020 N011 Fe06 109.62(19) . . ?
C020 N011 H011 107.8 . . ?
N00H C012 C01A 121.3(3) . . ?
N00H C012 C01J 114.4(2) . . ?
C01A C012 C01J 124.2(3) . . ?
N00K C013 C019 120.9(3) . . ?
N00K C013 C01I 114.2(2) . . ?
C019 C013 C01I 124.9(3) . . ?
C019 C014 I001 119.1(2) . . ?
C01D C014 I001 120.6(2) . . ?
C01D C014 C019 120.2(3) . . ?
C01A C015 I002 119.7(2) . . ?
C01A C015 C01G 121.3(3) . . ?
C01G C015 I002 118.9(2) . . ?
N00N C017 C01L 121.2(3) . . ?
N00N C017 C01W 114.4(3) . . ?
C01L C017 C01W 124.4(3) . . ?
C013 C019 C014 118.3(3) . . ?
C013 C019 H019 120.9 . . ?
C014 C019 H019 120.9 . . ?
C012 C01A C015 117.4(3) . . ?
C012 C01A H01Z 121.3 . . ?
C015 C01A H01Z 121.3 . . ?
N00H C01B C01G 121.1(3) . . ?
N00H C01B C01P 114.6(2) . . ?
C01G C01B C01P 124.2(3) . . ?
Fe04 N01C H01 106.2 . . ?
C025 N01C Fe04 110.2(2) . . ?
C025 N01C H01 106.2 . . ?
C025 N01C C028 116.4(3) . . ?
C028 N01C Fe04 110.8(2) . . ?
C028 N01C H01 106.2 . . ?
C014 C01D H01M 121.2 . . ?
C01E C01D C014 117.6(3) . . ?
C01E C01D H01M 121.2 . . ?
N00K C01E C01D 121.5(3) . . ?
N00K C01E C01O 113.9(2) . . ?
C01D C01E C01O 124.6(3) . . ?
C015 C01G H1 121.1 . . ?
C01B C01G C015 117.8(3) . . ?
C01B C01G H1 121.1 . . ?
C01K C01H H01H 121.0 . . ?
C01M C01H H01H 121.0 . . ?
C01M C01H C01K 118.1(3) . . ?
N00P C01I C013 110.6(2) . . ?
N00P C01I H01N 109.5 . . ?
N00P C01I H01O 109.5 . . ?
C013 C01I H01N 109.5 . . ?
C013 C01I H01O 109.5 . . ?
H01N C01I H01O 108.1 . . ?
N00S C01J C012 110.7(2) . . ?
N00S C01J H2 109.5 . . ?
N00S C01J H 109.5 . . ?
C012 C01J H2 109.5 . . ?
C012 C01J H 109.5 . . ?
H2 C01J H 108.1 . . ?
I003 C01K I3 14.2(11) . . ?
C01H C01K I003 120.6(2) . . ?
C01H C01K C01L 120.9(3) . . ?
C01H C01K I3 109.9(10) . . ?
C01L C01K I003 118.5(2) . . ?
C01L C01K I3 128.5(9) . . ?
C017 C01L C01K 117.5(3) . . ?
C017 C01L H01L 121.2 . . ?
C01K C01L H01L 121.2 . . ?
N00N C01M C01H 120.7(3) . . ?
N00N C01M C01S 115.0(2) . . ?
C01H C01M C01S 124.2(3) . . ?
O9 O01N S00D 75(2) . . ?
N00Q C01O C01E 110.1(2) . . ?
N00Q C01O H01P 109.6 . . ?
N00Q C01O H01Q 109.6 . . ?
C01E C01O H01P 109.6 . . ?
C01E C01O H01Q 109.6 . . ?
H01P C01O H01Q 108.2 . . ?
N00V C01P C01B 111.7(3) . . ?
N00V C01P H3 109.3 . . ?
N00V C01P HA 109.3 . . ?
C01B C01P H3 109.3 . . ?
C01B C01P HA 109.3 . . ?
H3 C01P HA 107.9 . . ?
N00P C01Q H01R 109.7 . . ?
N00P C01Q H01S 109.7 . . ?
N00P C01Q C01R 109.8(2) . . ?
H01R C01Q H01S 108.2 . . ?
C01R C01Q H01R 109.7 . . ?
C01R C01Q H01S 109.7 . . ?
N00Z C01R C01Q 106.7(2) . . ?
N00Z C01R H01T 110.4 . . ?
N00Z C01R H01U 110.4 . . ?
C01Q C01R H01T 110.4 . . ?
C01Q C01R H01U 110.4 . . ?
H01T C01R H01U 108.6 . . ?
N011 C01S C01M 111.4(2) . . ?
N011 C01S H01A 109.4 . . ?
N011 C01S H01B 109.4 . . ?
C01M C01S H01A 109.4 . . ?
C01M C01S H01B 109.4 . . ?
H01A C01S H01B 108.0 . . ?
N00Y C01T H01C 110.3 . . ?
N00Y C01T H01D 110.3 . . ?
N00Y C01T C01U 107.3(2) . . ?
H01C C01T H01D 108.5 . . ?
C01U C01T H01C 110.3 . . ?
C01U C01T H01D 110.3 . . ?
N010 C01U C01T 110.2(2) . . ?
N010 C01U H01E 109.6 . . ?
N010 C01U H01F 109.6 . . ?
C01T C01U H01E 109.6 . . ?
C01T C01U H01F 109.6 . . ?
H01E C01U H01F 108.1 . . ?
N00Q C01V H01V 109.6 . . ?
N00Q C01V H01W 109.6 . . ?
N00Q C01V C01Z 110.3(2) . . ?
H01V C01V H01W 108.1 . . ?
C01Z C01V H01V 109.6 . . ?
C01Z C01V H01W 109.6 . . ?
N010 C01W C017 111.5(2) . . ?
N010 C01W H01G 109.3 . . ?
N010 C01W H01I 109.3 . . ?
C017 C01W H01G 109.3 . . ?
C017 C01W H01I 109.3 . . ?
H01G C01W H01I 108.0 . . ?
N00Y C01X H01J 110.2 . . ?
N00Y C01X H01K 110.2 . . ?
N00Y C01X C020 107.4(3) . . ?
H01J C01X H01K 108.5 . . ?
C020 C01X H01J 110.2 . . ?
C020 C01X H01K 110.2 . . ?
F00G C01Y S00D 111.8(2) . . ?
F00G C01Y F00J 105.1(6) . . ?
F00G C01Y F6 101(3) . . ?
F00J C01Y S00D 110.7(3) . . ?
F00U C01Y S00D 114.6(5) . . ?
F00U C01Y F00G 108.7(6) . . ?
F00U C01Y F00J 105.4(8) . . ?
F00U C01Y F6 19(6) . . ?
F6 C01Y S00D 103(4) . . ?
F6 C01Y F00J 124(6) . . ?
F7 C01Y S00D 114.9(16) . . ?
F7 C01Y F00G 123(3) . . ?
F7 C01Y F00J 28(4) . . ?
F7 C01Y F00U 79(5) . . ?
F7 C01Y F6 98(8) . . ?
N00Z C01Z C01V 106.5(2) . . ?
N00Z C01Z H01X 110.4 . . ?
N00Z C01Z H01Y 110.4 . . ?
C01V C01Z H01X 110.4 . . ?
C01V C01Z H01Y 110.4 . . ?
H01X C01Z H01Y 108.6 . . ?
N011 C020 C01X 109.9(2) . . ?
N011 C020 H02A 109.7 . . ?
N011 C020 H02B 109.7 . . ?
C01X C020 H02A 109.7 . . ?
C01X C020 H02B 109.7 . . ?
H02A C020 H02B 108.2 . . ?
N00V C022 H02C 109.7 . . ?
N00V C022 H02D 109.7 . . ?
N00V C022 C028 110.0(3) . . ?
H02C C022 H02D 108.2 . . ?
C028 C022 H02C 109.7 . . ?
C028 C022 H02D 109.7 . . ?
N00S C024 H02E 109.7 . . ?
N00S C024 H02F 109.7 . . ?
N00S C024 C025 109.7(3) . . ?
H02E C024 H02F 108.2 . . ?
C025 C024 H02E 109.7 . . ?
C025 C024 H02F 109.7 . . ?
N01C C025 C024 106.9(3) . . ?
N01C C025 H02G 110.3 . . ?
N01C C025 H02H 110.3 . . ?
C024 C025 H02G 110.3 . . ?
C024 C025 H02H 110.3 . . ?
H02G C025 H02H 108.6 . . ?
F00I C026 S00C 111.6(2) . . ?
F00I C026 F00M 107.6(3) . . ?
F00I C026 F00X 107.8(3) . . ?
F00M C026 S00C 110.3(3) . . ?
F00X C026 S00C 110.6(3) . . ?
F00X C026 F00M 108.9(3) . . ?
N01C C028 C022 107.6(3) . . ?
N01C C028 H02I 110.2 . . ?
N01C C028 H02J 110.2 . . ?
C022 C028 H02I 110.2 . . ?
C022 C028 H02J 110.2 . . ?
H02I C028 H02J 108.5 . . ?
F00R C029 S00F 111.3(5) . . ?
F00R C029 F027 107.3(6) . . ?
F021 C029 S00F 110.0(4) . . ?
F021 C029 F00R 109.5(7) . . ?
F021 C029 F027 109.3(5) . . ?
F027 C029 S00F 109.3(4) . . ?
I003 I3 C01K 80.4(14) . . ?
F00J F7 F00U 146(3) . . ?
F00J F7 C01Y 95(5) . . ?
C01Y F7 F00U 56(3) . . ?
O01N O9 S00D 74(3) . . ?
O00W O1 S00D 65(4) . . ?
O10A S00G O01G 115.2(13) . . ?
O10A S00G O0 113.9(13) . . ?
O10A S00G C0 102.7(12) . . ?
O01G S00G C0 104.6(10) . . ?
O0 S00G O01G 114.2(13) . . ?
O0 S00G C0 104.5(10) . . ?
F0 C0 S00G 112.1(15) . . ?
F1 C0 S00G 110.0(10) . . ?
F1 C0 F0 108.6(15) . . ?
F1 C0 F00S 108.3(11) . . ?
F00S C0 S00G 109.5(10) . . ?
F00S C0 F0 108.3(14) . . ?

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
I001 C014 C019 C013 176.6(2) . . . . ?
I001 C014 C01D C01E -177.3(2) . . . . ?
I002 C015 C01A C012 177.3(2) . . . . ?
I002 C015 C01G C01B -177.3(2) . . . . ?
I003 C01K C01L C017 -178.1(2) . . . . ?
Fe04 N00H C012 C01A 179.1(2) . . . . ?
Fe04 N00H C012 C01J -4.4(3) . . . . ?
Fe04 N00H C01B C01G -179.1(2) . . . . ?
Fe04 N00H C01B C01P 4.5(3) . . . . ?
Fe04 N00S C01J C012 -30.5(3) . . . . ?
Fe04 N00S C024 C025 44.7(3) . . . . ?
Fe04 N00V C01P C01B 28.2(3) . . . . ?
Fe04 N00V C022 C028 -45.0(3) . . . . ?
Fe04 N01C C025 C024 39.9(3) . . . . ?
Fe04 N01C C028 C022 -37.6(3) . . . . ?
Fe05 N00K C013 C019 -171.8(2) . . . . ?
Fe05 N00K C013 C01I 10.0(3) . . . . ?
Fe05 N00K C01E C01D 171.1(2) . . . . ?
Fe05 N00K C01E C01O -10.3(3) . . . . ?
Fe05 N00P C01I C013 31.4(3) . . . . ?
Fe05 N00P C01Q C01R -46.0(3) . . . . ?
Fe05 N00Q C01O C01E -33.6(3) . . . . ?
Fe05 N00Q C01V C01Z 44.3(3) . . . . ?
Fe05 N00Z C01R C01Q -37.3(3) . . . . ?
Fe05 N00Z C01Z C01V 40.2(3) . . . . ?
Fe06 N00N C017 C01L -179.2(2) . . . . ?
Fe06 N00N C017 C01W 4.0(3) . . . . ?
Fe06 N00N C01M C01H 179.9(2) . . . . ?
Fe06 N00N C01M C01S -2.2(3) . . . . ?
Fe06 N00Y C01T C01U -39.4(3) . . . . ?
Fe06 N00Y C01X C020 38.0(3) . . . . ?
Fe06 N010 C01U C01T -44.5(3) . . . . ?
Fe06 N010 C01W C017 29.3(3) . . . . ?
Fe06 N011 C01S C01M -30.7(3) . . . . ?
Fe06 N011 C020 C01X 43.0(3) . . . . ?
S00D C01Y F7 F00J -87(3) . . . . ?
S00D C01Y F7 F00U 112(2) . . . . ?
F00G C01Y F7 F00J 55(5) . . . . ?
F00G C01Y F7 F00U -105(3) . . . . ?
N00H C012 C01A C015 0.2(4) . . . . ?
N00H C012 C01J N00S 23.0(4) . . . . ?
N00H C01B C01G C015 -0.2(4) . . . . ?
N00H C01B C01P N00V -22.0(4) . . . . ?
F00J C01Y F7 F00U -160(3) . . . . ?
N00K C013 C019 C014 0.6(4) . . . . ?
N00K C013 C01I N00P -27.3(3) . . . . ?
N00K C01E C01O N00Q 29.1(3) . . . . ?
O00L S00D O00W O1 56(4) . . . . ?
O00L S00D O01N O9 138(3) . . . . ?
O00L S00D C01Y F00G 175.2(2) . . . . ?
O00L S00D C01Y F00J -68.0(7) . . . . ?
O00L S00D C01Y F00U 51.0(6) . . . . ?
O00L S00D C01Y F6 67(5) . . . . ?
O00L S00D C01Y F7 -38(5) . . . . ?
O00L S00D O9 O01N -59(3) . . . . ?
O00L S00D O1 O00W -130(3) . . . . ?
N00N C017 C01L C01K -1.6(4) . . . . ?
N00N C017 C01W N010 -22.5(4) . . . . ?
N00N C01M C01S N011 22.3(4) . . . . ?
O00O S00C C026 F00I 176.0(2) . . . . ?
O00O S00C C026 F00M -64.5(3) . . . . ?
O00O S00C C026 F00X 56.0(3) . . . . ?
N00P C01Q C01R N00Z 55.6(3) . . . . ?
N00Q C01V C01Z N00Z -56.7(3) . . . . ?
N00S C024 C025 N01C -56.9(3) . . . . ?
O00T S00C C026 F00I 56.6(3) . . . . ?
O00T S00C C026 F00M 176.1(3) . . . . ?
O00T S00C C026 F00X -63.4(3) . . . . ?
F00U C01Y F7 F00J 160(3) . . . . ?
N00V C022 C028 N01C 55.5(3) . . . . ?
O00W S00D O01N O9 0(3) . . . . ?
O00W S00D C01Y F00G -64.6(4) . . . . ?
O00W S00D C01Y F00J 52.1(7) . . . . ?
O00W S00D C01Y F00U 171.1(7) . . . . ?
O00W S00D C01Y F6 -173(5) . . . . ?
O00W S00D C01Y F7 82(5) . . . . ?
O00W S00D O9 O01N -180(2) . . . . ?
N00Y C01T C01U N010 56.6(3) . . . . ?
N00Y C01X C020 N011 -53.6(3) . . . . ?
C012 N00H C01B C01G 1.0(4) . . . . ?
C012 N00H C01B C01P -175.4(3) . . . . ?
C013 N00K C01E C01D -2.1(4) . . . . ?
C013 N00K C01E C01O 176.6(3) . . . . ?
C014 C01D C01E N00K 0.8(4) . . . . ?
C014 C01D C01E C01O -177.8(3) . . . . ?
C017 N00N C01M C01H -1.4(4) . . . . ?
C017 N00N C01M C01S 176.5(3) . . . . ?
O018 S00C C026 F00I -63.8(3) . . . . ?
O018 S00C C026 F00M 55.8(3) . . . . ?
O018 S00C C026 F00X 176.3(3) . . . . ?
C019 C013 C01I N00P 154.5(3) . . . . ?
C019 C014 C01D C01E 1.2(4) . . . . ?
C01A C012 C01J N00S -160.5(3) . . . . ?
C01A C015 C01G C01B -0.5(4) . . . . ?
C01B N00H C012 C01A -1.0(4) . . . . ?
C01B N00H C012 C01J 175.6(3) . . . . ?
C01D C014 C019 C013 -1.8(4) . . . . ?
C01D C01E C01O N00Q -152.3(3) . . . . ?
C01E N00K C013 C019 1.4(4) . . . . ?
C01E N00K C013 C01I -176.8(3) . . . . ?
O01F S00F C029 F00R -179.1(6) . . . . ?
O01F S00F C029 F021 -57.5(5) . . . . ?
O01F S00F C029 F027 62.5(5) . . . . ?
C01G C015 C01A C012 0.5(4) . . . . ?
C01G C01B C01P N00V 161.7(3) . . . . ?
C01H C01K C01L C017 0.2(5) . . . . ?
C01H C01M C01S N011 -159.9(3) . . . . ?
C01I N00P C01Q C01R 77.7(3) . . . . ?
C01I C013 C019 C014 178.6(3) . . . . ?
C01J N00S C024 C025 -79.5(3) . . . . ?
C01J C012 C01A C015 -176.0(3) . . . . ?
C01K C01H C01M N00N 0.1(4) . . . . ?
C01K C01H C01M C01S -177.6(3) . . . . ?
C01L C017 C01W N010 160.8(3) . . . . ?
C01M N00N C017 C01L 2.2(4) . . . . ?
C01M N00N C017 C01W -174.6(3) . . . . ?
C01M C01H C01K I003 178.8(2) . . . . ?
C01M C01H C01K C01L 0.5(5) . . . . ?
C01M C01H C01K I3 -170.8(7) . . . . ?
O01N S00D O00W O1 -166(4) . . . . ?
O01N S00D C01Y F00G 56.5(4) . . . . ?
O01N S00D C01Y F00J 173.2(7) . . . . ?
O01N S00D C01Y F00U -67.8(7) . . . . ?
O01N S00D C01Y F6 -52(5) . . . . ?
O01N S00D C01Y F7 -157(5) . . . . ?
O01N S00D O1 O00W 20(6) . . . . ?
C01O N00Q C01V C01Z -78.4(3) . . . . ?
C01P N00V C022 C028 78.2(3) . . . . ?
C01P C01B C01G C015 175.8(3) . . . . ?
C01Q N00P C01I C013 -90.8(3) . . . . ?
C01R N00Z C01Z C01V 167.9(2) . . . . ?
C01S N011 C020 C01X -80.7(3) . . . . ?
C01T N00Y C01X C020 165.3(2) . . . . ?
C01U N010 C01W C017 -91.7(3) . . . . ?
C01V N00Q C01O C01E 87.8(3) . . . . ?
C01W N010 C01U C01T 78.3(3) . . . . ?
C01W C017 C01L C01K 175.0(3) . . . . ?
C01X N00Y C01T C01U -167.1(2) . . . . ?
C01Y S00D O00W O1 -55(4) . . . . ?
C01Y S00D O01N O9 -111(3) . . . . ?
C01Y S00D O9 O01N 78(3) . . . . ?
C01Y S00D O1 O00W 127(4) . . . . ?
C01Y F00J F7 F00U 30(4) . . . . ?
C01Y F00U F7 F00J -36(5) . . . . ?
C01Z N00Z C01R C01Q -164.8(2) . . . . ?
C020 N011 C01S C01M 92.6(3) . . . . ?
C022 N00V C01P C01B -93.1(3) . . . . ?
O023 S00F C029 F00R -60.3(6) . . . . ?
O023 S00F C029 F021 61.3(5) . . . . ?
O023 S00F C029 F027 -178.7(4) . . . . ?
C024 N00S C01J C012 91.4(3) . . . . ?
C025 N01C C028 C022 -164.6(3) . . . . ?
C028 N01C C025 C024 167.2(3) . . . . ?
O10 S00F C029 F00R 59.0(7) . . . . ?
O10 S00F C029 F021 -179.4(5) . . . . ?
O10 S00F C029 F027 -59.4(5) . . . . ?
I3 C01K C01L C017 169.7(10) . . . . ?
F6 C01Y F7 F00J 164(3) . . . . ?
F6 C01Y F7 F00U 4(2) . . . . ?
F7 F00J C01Y S00D 104(3) . . . . ?
F7 F00J C01Y F00G -135(3) . . . . ?
F7 F00J C01Y F00U -20(3) . . . . ?
F7 F00J C01Y F6 -19(4) . . . . ?
F7 F00U C01Y S00D -112.6(16) . . . . ?
F7 F00U C01Y F00G 121.6(16) . . . . ?
F7 F00U C01Y F00J 9.4(15) . . . . ?
F7 F00U C01Y F6 -169(6) . . . . ?
O9 S00D O00W O1 -166(4) . . . . ?
O9 S00D C01Y F00G 25(2) . . . . ?
O9 S00D C01Y F00J 142(2) . . . . ?
O9 S00D C01Y F00U -99(2) . . . . ?
O9 S00D C01Y F6 -83(6) . . . . ?
O9 S00D C01Y F7 172(6) . . . . ?
O9 S00D O1 O00W 15(5) . . . . ?
O1 S00D O01N O9 -9(4) . . . . ?
O1 S00D C01Y F00G -86(3) . . . . ?
O1 S00D C01Y F00J 31(3) . . . . ?
O1 S00D C01Y F00U 150(3) . . . . ?
O1 S00D C01Y F6 166(6) . . . . ?
O1 S00D C01Y F7 61(6) . . . . ?
O1 S00D O9 O01N 174(3) . . . . ?
O10A S00G C0 F0 -59.7(17) . . . . ?
O10A S00G C0 F1 179.3(13) . . . . ?
O10A S00G C0 F00S 60.5(15) . . . . ?
O01G S00G C0 F0 60.9(16) . . . . ?
O01G S00G C0 F1 -60.0(14) . . . . ?
O01G S00G C0 F00S -178.9(12) . . . . ?
O0 S00G C0 F0 -178.8(14) . . . . ?
O0 S00G C0 F1 60.2(13) . . . . ?
O0 S00G C0 F00S -58.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
