# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_NP08_275K
_database_code_depnum_ccdc_archive 'CCDC 1552833'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, C2 F6 N O4 S2'
_chemical_formula_sum            'C34 H20 F6 Fe I2 N5 O6 S2'
_chemical_formula_weight         1082.34
_chemical_oxdiff_formula         'C34 H20 Co1 F6 I2 N3 O8 S2'
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 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'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 0.0030380000826
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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 -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.3597(3)
_cell_length_b                   12.7897(3)
_cell_length_c                   13.7188(3)
_cell_angle_alpha                68.956(2)
_cell_angle_beta                 79.436(2)
_cell_angle_gamma                66.531(3)
_cell_volume                     1854.50(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12059
_cell_measurement_temperature    276(1)
_cell_measurement_theta_max      69.9160
_cell_measurement_theta_min      3.4060
_exptl_absorpt_coefficient_mu    18.130
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             1168.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -5 0.0330
-2 -5 -2 0.1221
2 5 2 0.1151
-5 1 -1 0.0336
5 -1 1 0.0336
0 1 5 0.0401
0 -1 -5 0.0401
-1 0 5 0.0205
-5 2 1 0.0400
-2 1 -5 0.0343
-6 -6 0 0.1067

_exptl_crystal_colour            black
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 -0.0000 -5.0000 -0.0845 0.0975 0.6600
-2.0000 -5.0000 -2.0000 0.4981 -0.3188 0.1145
2.0000 5.0000 2.0000 -0.4981 0.3188 -0.1145
-5.0000 1.0000 -1.0000 0.3317 0.6362 -0.2295
5.0000 -1.0000 1.0000 -0.3317 -0.6362 0.2295
0.0000 1.0000 5.0000 -0.1318 -0.1577 -0.5355
-0.0000 -1.0000 -5.0000 0.1318 0.1577 0.5355
-1.0000 0.0000 5.0000 0.0081 -0.1890 -0.5943
-5.0000 2.0000 1.0000 0.2408 0.6468 -0.4479
-2.0000 1.0000 -5.0000 0.1572 0.5862 0.3904
-6.0000 -6.0000 -0.0000 0.8398 -0.1880 -0.3527

_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19930
_diffrn_reflns_theta_full        70.0394
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      276(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    105.00 175.00   0.50    0.80    --  104.00  19.00 150.00  140
  2  ω    117.00 175.00   0.50    0.80    --  104.00 125.00 150.00  116
  3  ω    124.00 175.00   0.50    0.80    --  104.00  19.00 -90.00  102
  4  ω    105.00 132.00   0.50    0.80    --  104.00  19.00-180.00   54
  5  ω    138.00 172.00   0.50    0.80    --  104.00  19.00-180.00   68
  6  ω     -7.00  69.00   0.50    0.20    --    0.57  57.00-150.00  152
  7  ω      1.00  57.00   0.50    0.20    --   -0.57  37.00 -30.00  112
  8  ω     13.00  38.00   0.50    0.20    --   -0.57  19.00  60.00   50
  9  ω     39.00  65.00   0.50    0.20    --   -0.57  19.00  60.00   52
 10  ω     -2.00  70.00   0.50    0.20    --   -0.57  37.00 120.00  144
 11  ω    -30.00  -5.00   0.50    0.20    --   -0.57 -77.00  90.00   50
 12  ω   -153.00 -83.00   0.50    0.80    --  -82.50 -19.00-150.00  140
 13  ω     46.00 107.00   0.50    0.80    --  104.00-125.00-150.00  122
 14  ω     60.00  93.00   0.50    0.80    --  104.00 -99.00 -90.00   66
 15  ω     55.00 107.00   0.50    0.80    --  104.00 -99.00 -60.00  104
 16  ω     88.00 118.00   0.50    0.80    --  104.00-125.00 -30.00   60
 17  ω     87.00 119.00   0.50    0.80    --  104.00-125.00  90.00   64
 18  ω     33.00  58.00   0.50    0.80    --  104.00-125.00  90.00   50
 19  ω     35.00 107.00   0.50    0.80    --  104.00 -99.00  60.00  144
 20  ω     34.00 111.00   0.50    0.80    --  104.00-125.00-180.00  154
 21  ω     40.00  94.00   0.50    0.80    --  104.00 -99.00-120.00  108
 22  ω     37.00  93.00   0.50    0.80    --  104.00 -57.00 -60.00  112
 23  ω     34.00  61.00   0.50    0.80    --  104.00 -37.00-120.00   54
 24  ω     38.00  67.00   0.50    0.80    --  104.00 -37.00-150.00   58
 25  ω     76.00 102.00   0.50    0.80    --  104.00 -19.00 -30.00   52
 26  ω     68.00  96.00   0.50    0.80    --  104.00 -57.00 150.00   56
 27  ω    -80.00 -12.00   0.50    0.80    --  -82.50  19.00   0.00  136
 28  ω    -46.00 -16.00   0.50    0.80    --  -82.50  57.00-180.00   60
 29  ω    -89.00 -63.00   0.50    0.80    --  -82.50  57.00-180.00   52
 30  ω     35.00  69.00   0.50    0.80    --  104.00 -37.00 -90.00   68
 31  ω     46.00  71.00   0.50    0.80    --  104.00 -37.00 -60.00   50
 32  ω     33.00  71.00   0.50    0.80    --  104.00 -37.00  30.00   76
 33  ω     44.00  74.00   0.50    0.80    --  104.00 -57.00  60.00   60
 34  ω     63.00  89.00   0.50    0.80    --  104.00 -57.00  90.00   52
 35  ω     35.00  62.00   0.50    0.80    --  104.00 -37.00 150.00   54
 36  ω     37.00  71.00   0.50    0.80    --  104.00 -38.00 178.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0763381000
_diffrn_orient_matrix_UB_12      -0.0636345000
_diffrn_orient_matrix_UB_13      -0.0136384000
_diffrn_orient_matrix_UB_21      -0.0914628000
_diffrn_orient_matrix_UB_22      0.1227878000
_diffrn_orient_matrix_UB_23      -0.0560896000
_diffrn_orient_matrix_UB_31      0.0656728000
_diffrn_orient_matrix_UB_32      -0.0068849000
_diffrn_orient_matrix_UB_33      -0.1057217000
_diffrn_oxdiff_ac3_digest_frames 
;
014b1c36adc79efab1140c4ea95122bdf90306015e8
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01545b1cc1763d10277620ce34aabc01d41af3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6046
_reflns_number_total             6966
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.1612
_refine_diff_density_min         -1.3966
_refine_diff_density_rms         0.1056
_refine_ls_d_res_high            0.8202
_refine_ls_d_res_low             12.7896
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.0281
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+2.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1444
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C26(H26), C7(H7), C5(H5), C1(H1), C6(H6), C23(H23), C31(H31),
 C28(H28), C17(H17), C12(H12), C30(H30), C15(H15), C2(H2), C22(H22), C14(H14),
 C3(H3), C21(H21), C19(H19), C18(H18)
;
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
I1 I 0.48204(5) -0.17983(5) 1.00692(3) 0.0985(2) Uani 1.000000 .
I2 I 0.84686(4) -0.49416(5) 0.09562(4) 0.0952(2) Uani 1.000000 .
Fe1 Fe 0.39502(5) -0.20043(5) 0.47411(5) 0.03828(17) Uani 1.000000 .
O1 O 0.4556(3) -0.2954(3) 0.6109(2) 0.0507(7) Uani 1.000000 .
O2 O 0.5434(3) -0.2136(3) 0.3978(3) 0.0497(7) Uani 1.000000 .
N1 N 0.3128(3) -0.0579(3) 0.3382(3) 0.0437(7) Uani 1.000000 .
N2 N 0.3668(3) -0.0451(3) 0.5118(3) 0.0400(7) Uani 1.000000 .
N3 N 0.2244(3) -0.2062(3) 0.5297(3) 0.0425(7) Uani 1.000000 .
N4 N 0.3948(3) -0.3431(3) 0.4313(3) 0.0385(7) Uani 1.000000 .
C1 C 0.2871(4) -0.0700(4) 0.2550(4) 0.0533(10) Uani 1.000000 .
H1 H 0.2954(4) -0.1461(4) 0.2564(4) 0.0640(12) Uiso 1.000000 R
C2 C 0.2473(5) 0.0280(5) 0.1638(4) 0.0636(13) Uani 1.000000 .
H2 H 0.2296(5) 0.0163(5) 0.1064(4) 0.0763(15) Uiso 1.000000 R
C3 C 0.2350(5) 0.1392(5) 0.1605(4) 0.0592(12) Uani 1.000000 .
H3 H 0.2082(5) 0.2044(5) 0.1008(4) 0.0710(14) Uiso 1.000000 R
C4 C 0.2629(4) 0.1561(4) 0.2481(4) 0.0497(10) Uani 1.000000 .
C5 C 0.2518(4) 0.2689(4) 0.2531(4) 0.0552(11) Uani 1.000000 .
H5 H 0.2276(4) 0.3373(4) 0.1952(4) 0.0662(13) Uiso 1.000000 R
C6 C 0.2760(4) 0.2772(4) 0.3410(4) 0.0563(11) Uani 1.000000 .
H6 H 0.2675(4) 0.3519(4) 0.3431(4) 0.0676(14) Uiso 1.000000 R
C7 C 0.3137(4) 0.1766(4) 0.4292(4) 0.0497(10) Uani 1.000000 .
H7 H 0.3298(4) 0.1850(4) 0.4890(4) 0.0597(12) Uiso 1.000000 R
C8 C 0.3271(3) 0.0650(4) 0.4280(3) 0.0412(8) Uani 1.000000 .
C9 C 0.3006(4) 0.0540(4) 0.3369(3) 0.0419(8) Uani 1.000000 .
C10 C 0.3824(4) -0.0454(4) 0.6024(3) 0.0448(9) Uani 1.000000 .
H10 H 0.3666(4) 0.0291(4) 0.6095(3) 0.0537(11) Uiso 1.000000 R
C11 C 0.4210(4) -0.1471(4) 0.6925(3) 0.0458(9) Uani 1.000000 .
C12 C 0.4285(4) -0.1251(5) 0.7849(4) 0.0560(11) Uani 1.000000 .
H12 H 0.4070(4) -0.0463(5) 0.7840(4) 0.0672(13) Uiso 1.000000 R
C13 C 0.4663(5) -0.2167(5) 0.8745(4) 0.0605(12) Uani 1.000000 .
C14 C 0.4977(5) -0.3350(5) 0.8768(4) 0.0651(13) Uani 1.000000 .
H14 H 0.5222(5) -0.3977(5) 0.9386(4) 0.0781(16) Uiso 1.000000 R
C15 C 0.4928(5) -0.3595(5) 0.7888(4) 0.0593(12) Uani 1.000000 .
H15 H 0.5150(5) -0.4391(5) 0.7916(4) 0.0711(14) Uiso 1.000000 R
C16 C 0.4548(4) -0.2675(4) 0.6945(3) 0.0457(9) Uani 1.000000 .
C17 C 0.1400(4) -0.1315(5) 0.5726(4) 0.0554(11) Uani 1.000000 .
H17 H 0.1508(4) -0.0638(5) 0.5732(4) 0.0665(13) Uiso 1.000000 R
C18 C 0.0356(5) -0.1491(6) 0.6169(5) 0.0685(14) Uani 1.000000 .
H18 H -0.0224(5) -0.0939(6) 0.6460(5) 0.0822(17) Uiso 1.000000 R
C19 C 0.0197(5) -0.2491(6) 0.6171(5) 0.0713(15) Uani 1.000000 .
H19 H -0.0492(5) -0.2628(6) 0.6472(5) 0.0856(18) Uiso 1.000000 R
C20 C 0.1068(4) -0.3309(4) 0.5720(4) 0.0524(10) Uani 1.000000 .
C21 C 0.0974(5) -0.4363(5) 0.5683(5) 0.0645(13) Uani 1.000000 .
H21 H 0.0311(5) -0.4555(5) 0.5985(5) 0.0775(16) Uiso 1.000000 R
C22 C 0.1848(5) -0.5091(4) 0.5207(4) 0.0580(12) Uani 1.000000 .
H22 H 0.1775(5) -0.5778(4) 0.5184(4) 0.0696(14) Uiso 1.000000 R
C23 C 0.2856(4) -0.4832(4) 0.4751(4) 0.0489(10) Uani 1.000000 .
H23 H 0.3444(4) -0.5348(4) 0.4432(4) 0.0586(12) Uiso 1.000000 R
C24 C 0.2988(4) -0.3821(3) 0.4769(3) 0.0402(8) Uani 1.000000 .
C25 C 0.2089(4) -0.3059(4) 0.5271(3) 0.0425(8) Uani 1.000000 .
C26 C 0.4710(4) -0.3906(4) 0.3665(3) 0.0425(9) Uani 1.000000 .
H26 H 0.4607(4) -0.4521(4) 0.3528(3) 0.0510(10) Uiso 1.000000 R
C27 C 0.5697(4) -0.3580(4) 0.3138(3) 0.0432(9) Uani 1.000000 .
C28 C 0.6434(4) -0.4224(4) 0.2470(4) 0.0530(10) Uani 1.000000 .
H28 H 0.6266(4) -0.4834(4) 0.2390(4) 0.0636(12) Uiso 1.000000 R
C29 C 0.7392(4) -0.3965(5) 0.1939(4) 0.0568(11) Uani 1.000000 .
C30 C 0.7663(5) -0.3063(5) 0.2049(4) 0.0613(12) Uani 1.000000 .
H30 H 0.8305(5) -0.2876(5) 0.1672(4) 0.0735(15) Uiso 1.000000 R
C31 C 0.6982(4) -0.2449(4) 0.2715(4) 0.0556(11) Uani 1.000000 .
H31 H 0.7178(4) -0.1851(4) 0.2788(4) 0.0667(13) Uiso 1.000000 R
C32 C 0.6003(4) -0.2688(4) 0.3291(3) 0.0437(9) Uani 1.000000 .
S1 S 0.14197(15) 0.66912(12) 0.22561(12) 0.0755(4) Uani 1.000000 .
S2 S -0.02462(12) 0.85597(13) 0.29417(10) 0.0626(3) Uani 1.000000 .
F1 F 0.0555(6) 0.7096(10) 0.0523(5) 0.199(4) Uani 1.000000 .
F2 F 0.2425(5) 0.6271(6) 0.0539(5) 0.1365(19) Uani 1.000000 .
F3 F 0.1577(7) 0.8106(6) 0.0408(4) 0.166(3) Uani 1.000000 .
F4 F 0.0087(4) 1.0006(4) 0.1117(3) 0.0968(12) Uani 1.000000 .
F5 F -0.1529(4) 0.9717(4) 0.1302(4) 0.1095(14) Uani 1.000000 .
F6 F -0.1346(4) 1.0834(4) 0.2035(4) 0.1144(15) Uani 1.000000 .
O3 O 0.1428(8) 0.5519(5) 0.2624(6) 0.149(3) Uani 1.000000 .
O4 O 0.2348(5) 0.6945(6) 0.2431(5) 0.118(2) Uani 1.000000 .
O5 O -0.1321(5) 0.8612(6) 0.3572(4) 0.1052(16) Uani 1.000000 .
O6 O 0.0590(4) 0.8782(4) 0.3318(4) 0.0794(11) Uani 1.000000 .
N5 N 0.0122(5) 0.7487(5) 0.2531(5) 0.0816(14) Uani 1.000000 .
C33 C 0.1455(8) 0.7017(7) 0.0877(6) 0.097(2) Uani 1.000000 .
C34 C -0.0789(5) 0.9846(6) 0.1779(5) 0.0710(14) 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
I1 C13 2.092(5) . ?
I2 C29 2.092(4) . ?
Fe1 O1 1.927(3) . ?
Fe1 O2 1.914(3) . ?
Fe1 N1 2.147(4) . ?
Fe1 N2 2.111(3) . ?
Fe1 N3 2.128(3) . ?
Fe1 N4 2.109(3) . ?
O1 C16 1.315(5) . ?
O2 C32 1.312(5) . ?
N1 C1 1.314(6) . ?
N1 C9 1.372(5) . ?
N2 C8 1.428(5) . ?
N2 C10 1.292(5) . ?
N3 C17 1.316(6) . ?
N3 C25 1.376(5) . ?
N4 C24 1.423(5) . ?
N4 C26 1.293(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(7) . ?
C4 C5 1.418(7) . ?
C4 C9 1.410(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.344(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C8 C9 1.414(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(6) . ?
C11 C12 1.419(6) . ?
C11 C16 1.417(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(7) . ?
C13 C14 1.394(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(8) . ?
C20 C21 1.418(7) . ?
C20 C25 1.403(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(6) . ?
C24 C25 1.413(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.432(6) . ?
C27 C28 1.409(6) . ?
C27 C32 1.426(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(7) . ?
C29 C30 1.385(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(6) . ?
S1 O3 1.397(6) . ?
S1 O4 1.390(6) . ?
S1 N5 1.583(6) . ?
S1 C33 1.781(8) . ?
S2 O5 1.437(5) . ?
S2 O6 1.397(4) . ?
S2 N5 1.540(5) . ?
S2 C34 1.825(6) . ?
F1 C33 1.248(10) . ?
F2 C33 1.329(9) . ?
F3 C33 1.366(11) . ?
F4 C34 1.313(7) . ?
F5 C34 1.307(7) . ?
F6 C34 1.315(7) . ?

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
O2 Fe1 O1 97.70(14) . . ?
N1 Fe1 O1 165.40(13) . . ?
N1 Fe1 O2 87.54(14) . . ?
N2 Fe1 O1 88.29(13) . . ?
N2 Fe1 O2 98.23(12) . . ?
N2 Fe1 N1 77.44(13) . . ?
N3 Fe1 O1 90.90(14) . . ?
N3 Fe1 O2 164.37(13) . . ?
N3 Fe1 N1 87.32(13) . . ?
N3 Fe1 N2 95.04(13) . . ?
N4 Fe1 O1 96.87(13) . . ?
N4 Fe1 O2 88.44(12) . . ?
N4 Fe1 N1 96.90(13) . . ?
N4 Fe1 N2 170.98(13) . . ?
N4 Fe1 N3 77.55(13) . . ?
C16 O1 Fe1 132.6(3) . . ?
C32 O2 Fe1 132.8(3) . . ?
C1 N1 Fe1 126.5(3) . . ?
C9 N1 Fe1 113.8(3) . . ?
C9 N1 C1 119.2(4) . . ?
C8 N2 Fe1 114.7(3) . . ?
C10 N2 Fe1 124.6(3) . . ?
C10 N2 C8 120.8(3) . . ?
C17 N3 Fe1 126.8(3) . . ?
C25 N3 Fe1 113.9(3) . . ?
C25 N3 C17 119.0(4) . . ?
C24 N4 Fe1 114.2(2) . . ?
C26 N4 Fe1 124.8(3) . . ?
C26 N4 C24 121.0(3) . . ?
H1 C1 N1 118.8(3) . . ?
C2 C1 N1 122.5(4) . . ?
C2 C1 H1 118.8(3) . . ?
H2 C2 C1 120.3(3) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3(3) . . ?
H3 C3 C2 120.0(3) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0(3) . . ?
C5 C4 C3 124.4(4) . . ?
C9 C4 C3 117.2(4) . . ?
C9 C4 C5 118.4(4) . . ?
H5 C5 C4 119.9(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9(3) . . ?
H6 C6 C5 119.1(3) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1(3) . . ?
H7 C7 C6 119.9(3) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9(3) . . ?
C7 C8 N2 125.9(4) . . ?
C9 C8 N2 114.9(3) . . ?
C9 C8 C7 119.2(4) . . ?
C4 C9 N1 121.7(4) . . ?
C8 C9 N1 118.1(4) . . ?
C8 C9 C4 120.2(4) . . ?
H10 C10 N2 116.5(2) . . ?
C11 C10 N2 127.0(4) . . ?
C11 C10 H10 116.5(2) . . ?
C12 C11 C10 117.0(4) . . ?
C16 C11 C10 124.2(4) . . ?
C16 C11 C12 118.8(4) . . ?
H12 C12 C11 119.3(3) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.3(3) . . ?
C12 C13 I1 119.8(4) . . ?
C14 C13 I1 120.4(4) . . ?
C14 C13 C12 119.8(5) . . ?
H14 C14 C13 119.8(3) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8(3) . . ?
H15 C15 C14 119.2(3) . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2(3) . . ?
C11 C16 O1 122.5(4) . . ?
C15 C16 O1 119.4(4) . . ?
C15 C16 C11 118.1(4) . . ?
H17 C17 N3 118.5(3) . . ?
C18 C17 N3 123.1(5) . . ?
C18 C17 H17 118.5(3) . . ?
H18 C18 C17 120.6(3) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.6(3) . . ?
H19 C19 C18 119.9(3) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9(3) . . ?
C21 C20 C19 124.0(4) . . ?
C25 C20 C19 117.7(4) . . ?
C25 C20 C21 118.4(5) . . ?
H21 C21 C20 120.0(3) . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0(3) . . ?
H22 C22 C21 119.3(3) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3(3) . . ?
H23 C23 C22 119.7(3) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7(3) . . ?
C23 C24 N4 126.6(4) . . ?
C25 C24 N4 114.7(3) . . ?
C25 C24 C23 118.6(4) . . ?
C20 C25 N3 121.3(4) . . ?
C24 C25 N3 117.9(4) . . ?
C24 C25 C20 120.9(4) . . ?
H26 C26 N4 116.8(2) . . ?
C27 C26 N4 126.5(4) . . ?
C27 C26 H26 116.8(2) . . ?
C28 C27 C26 117.5(4) . . ?
C32 C27 C26 123.8(4) . . ?
C32 C27 C28 118.6(4) . . ?
H28 C28 C27 119.5(3) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5(3) . . ?
C28 C29 I2 120.0(4) . . ?
C30 C29 I2 119.5(4) . . ?
C30 C29 C28 120.5(4) . . ?
H30 C30 C29 120.2(3) . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2(3) . . ?
H31 C31 C30 118.8(3) . . ?
C32 C31 C30 122.3(4) . . ?
C32 C31 H31 118.8(3) . . ?
C27 C32 O2 122.3(4) . . ?
C31 C32 O2 119.8(4) . . ?
C31 C32 C27 117.8(4) . . ?
O4 S1 O3 121.1(5) . . ?
N5 S1 O3 104.5(4) . . ?
N5 S1 O4 117.7(3) . . ?
C33 S1 O3 101.8(4) . . ?
C33 S1 O4 105.3(4) . . ?
C33 S1 N5 104.0(3) . . ?
O6 S2 O5 116.3(3) . . ?
N5 S2 O5 107.8(3) . . ?
N5 S2 O6 120.8(3) . . ?
C34 S2 O5 101.3(3) . . ?
C34 S2 O6 105.3(3) . . ?
C34 S2 N5 102.5(3) . . ?
S2 N5 S1 127.1(4) . . ?
F1 C33 S1 115.9(7) . . ?
F2 C33 S1 111.7(5) . . ?
F2 C33 F1 111.1(7) . . ?
F3 C33 S1 108.0(5) . . ?
F3 C33 F1 106.1(8) . . ?
F3 C33 F2 103.0(8) . . ?
F4 C34 S2 110.9(4) . . ?
F5 C34 S2 111.8(5) . . ?
F5 C34 F4 108.6(5) . . ?
F6 C34 S2 110.3(4) . . ?
F6 C34 F4 107.5(6) . . ?
F6 C34 F5 107.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.696
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_NP08_255K
_database_code_depnum_ccdc_archive 'CCDC 1552832'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, C2 F6 N O4 S2'
_chemical_formula_sum            'C34 H20 F6 Fe I2 N5 O6 S2'
_chemical_formula_weight         1082.34
_chemical_oxdiff_formula         'C34 H20 Co1 F6 I2 N3 O8 S2'
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 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'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 0.0030380000826
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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 -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.3138(3)
_cell_length_b                   12.7727(4)
_cell_length_c                   13.6913(4)
_cell_angle_alpha                68.975(3)
_cell_angle_beta                 79.325(2)
_cell_angle_gamma                66.548(3)
_cell_volume                     1841.70(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10376
_cell_measurement_temperature    255.00(10)
_cell_measurement_theta_max      69.9630
_cell_measurement_theta_min      3.9400
_exptl_absorpt_coefficient_mu    18.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1168.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 5 0.0097
-2 0 -5 0.0242
3 5 0 0.1076
-3 -5 0 0.0961
-4 1 5 0.0142
4 -1 -5 0.0142
-2 -2 5 0.0387
0 4 -5 0.0684
5 -1 0 0.0085

_exptl_crystal_colour            black
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0121 0.0099 4.9979 0.0539 -0.3363 -0.5533
-2.0121 -0.0099 -4.9979 -0.0539 0.3363 0.5533
2.9964 5.0018 0.0105 0.1788 -0.4407 0.4649
-2.9964 -5.0018 -0.0105 -0.1788 0.4407 -0.4649
-3.9953 1.0050 4.9920 -0.7690 -0.2360 -0.2595
3.9953 -1.0050 -4.9920 0.7690 0.2360 0.2595
-1.9893 -1.9930 4.9903 -0.3819 -0.0801 -0.6541
-0.0153 3.9912 -4.9900 0.0371 -0.0049 0.9374
5.0064 -0.9959 0.0047 0.6928 -0.0717 -0.2634

_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18874
_diffrn_reflns_theta_full        70.0088
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      255.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9909
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  62.00   0.50    0.70    --  104.00 -57.00  60.00   58
  2  ω    -64.00 -14.00   0.50    0.70    --  -82.50  19.00  90.00  100
  3  ω    107.00 174.00   0.50    0.70    --  104.00  19.00 -60.00  134
  4  ω     97.00 125.00   0.50    0.70    --  104.00 125.00  30.00   56
  5  ω    107.00 169.00   0.50    0.70    --  104.00  19.00-120.00  124
  6  ω     36.00  71.00   0.50    0.70    --  104.00 -37.00-150.00   70
  7  ω     33.00  62.00   0.50    0.70    --  104.00 -37.00 -90.00   58
  8  ω     33.00  70.00   0.50    0.70    --  104.00 -37.00 150.00   74
  9  ω     43.00  96.00   0.50    0.70    --  104.00 -57.00 150.00  106
 10  ω     43.00  70.00   0.50    0.70    --  104.00 -37.00  60.00   54
 11  ω    -59.00  -1.00   0.50    0.15    --    0.57 -19.00-120.00  116
 12  ω    -49.00   0.00   0.50    0.15    --    0.57 -57.00-150.00   98
 13  ω    -48.00 -22.00   0.50    0.15    --    0.57 -19.00 -30.00   52
 14  ω    -59.00   9.00   0.50    0.15    --   -0.57 -57.00  30.00  136
 15  ω    -59.00   3.00   0.50    0.15    --    0.57 -37.00 120.00  124
 16  ω     37.00 108.00   0.50    0.70    --  104.00 -99.00  60.00  142
 17  ω     67.00  99.00   0.50    0.70    --  104.00 -99.00  30.00   64
 18  ω     55.00  81.00   0.50    0.70    --  104.00 -99.00   0.00   52
 19  ω     52.00  92.00   0.50    0.70    --  104.00 -99.00-120.00   80
 20  ω     81.00 110.00   0.50    0.70    --  104.00 -99.00-180.00   58
 21  ω     83.00 119.00   0.50    0.70    --  104.00-125.00-150.00   72
 22  ω     40.00  78.00   0.50    0.70    --  104.00 -99.00-180.00   76
 23  ω     59.00 109.00   0.50    0.70    --  104.00 -99.00 -90.00  100
 24  ω     50.00 110.00   0.50    0.70    --  104.00 -99.00 -60.00  120
 25  ω   -129.00 -97.00   0.50    0.70    --  -82.50 -99.00 150.00   64
 26  ω     35.00  82.00   0.50    0.70    --  104.00 -19.00  90.00   94
 27  ω     39.00 119.00   0.50    0.70    --  104.00 -77.00  60.00  160
 28  ω     33.00  65.00   0.50    0.70    --  104.00 -37.00   0.00   64
 29  ω     67.00  96.00   0.50    0.70    --  104.00 -57.00  60.00   58
 30  ω     33.00  70.00   0.50    0.70    --  104.00 -37.00 -30.00   74
 31  ω     35.00  70.00   0.50    0.70    --  104.00 -37.00 -60.00   70
 32  ω     36.00  67.00   0.50    0.70    --  104.00 -37.00-180.00   62
 33  ω     41.00  95.00   0.50    0.70    --  104.00 -57.00 -60.00  108
 34  ω     33.00  58.00   0.50    0.70    --  104.00 -37.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1300586000
_diffrn_orient_matrix_UB_12      -0.0420867000
_diffrn_orient_matrix_UB_13      -0.0414902000
_diffrn_orient_matrix_UB_21      -0.0283957000
_diffrn_orient_matrix_UB_22      -0.0709814000
_diffrn_orient_matrix_UB_23      -0.0557096000
_diffrn_orient_matrix_UB_31      -0.0303655000
_diffrn_orient_matrix_UB_32      0.1113377000
_diffrn_orient_matrix_UB_33      -0.0987030000
_diffrn_oxdiff_ac3_digest_frames 
;
01702422973f9579b233f48dae3febf49d029287997
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01a06e86e773ce51ed346b15e3fa67257a5356
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5817
_reflns_number_total             6938
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4886
_refine_diff_density_min         -1.3188
_refine_diff_density_rms         0.1118
_refine_ls_d_res_high            0.8203
_refine_ls_d_res_low             12.7641
_refine_ls_goodness_of_fit_ref   1.0258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.0258
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+2.5742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1242
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C7(H7), C26(H26), C17(H17), C5(H5), C23(H23), C1(H1),
 C6(H6), C12(H12), C31(H31), C15(H15), C2(H2), C21(H21), C14(H14), C22(H22),
 C3(H3), C19(H19), C30(H30), C18(H18)
;
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
I1 I 0.51848(4) 1.18468(5) -0.00939(3) 0.08390(17) Uani 1.000000 .
I2 I 0.14960(4) 1.49424(4) 0.90486(3) 0.07980(16) Uani 1.000000 .
Fe1 Fe 0.60490(5) 1.20071(5) 0.52611(4) 0.02972(14) Uani 1.000000 .
O1 O 0.5443(3) 1.2974(2) 0.3894(2) 0.0417(6) Uani 1.000000 .
O2 O 0.4561(3) 1.2126(3) 0.6020(2) 0.0404(6) Uani 1.000000 .
N1 N 0.6854(3) 1.0586(3) 0.6624(3) 0.0347(7) Uani 1.000000 .
N2 N 0.6328(3) 1.0464(3) 0.4879(3) 0.0323(7) Uani 1.000000 .
N3 N 0.7758(3) 1.2056(3) 0.4708(3) 0.0343(7) Uani 1.000000 .
N4 N 0.6046(3) 1.3429(3) 0.5688(2) 0.0300(6) Uani 1.000000 .
C1 C 0.7115(4) 1.0705(4) 0.7462(3) 0.0428(9) Uani 1.000000 .
H1 H 0.7036(4) 1.1465(4) 0.7449(3) 0.0514(11) Uiso 1.000000 R
C2 C 0.7504(5) 0.9731(5) 0.8366(4) 0.0526(11) Uani 1.000000 .
H2 H 0.7683(5) 0.9846(5) 0.8942(4) 0.0632(14) Uiso 1.000000 R
C3 C 0.7621(4) 0.8615(4) 0.8401(4) 0.0496(11) Uani 1.000000 .
H3 H 0.7879(4) 0.7964(4) 0.9002(4) 0.0596(13) Uiso 1.000000 R
C4 C 0.7351(4) 0.8444(4) 0.7525(3) 0.0407(9) Uani 1.000000 .
C5 C 0.7461(4) 0.7324(4) 0.7475(4) 0.0448(10) Uani 1.000000 .
H5 H 0.7702(4) 0.6639(4) 0.8054(4) 0.0537(12) Uiso 1.000000 R
C6 C 0.7218(4) 0.7236(4) 0.6589(4) 0.0450(10) Uani 1.000000 .
H6 H 0.7295(4) 0.6489(4) 0.6571(4) 0.0540(12) Uiso 1.000000 R
C7 C 0.6855(4) 0.8243(4) 0.5701(3) 0.0390(9) Uani 1.000000 .
H7 H 0.6704(4) 0.8157(4) 0.5098(3) 0.0468(11) Uiso 1.000000 R
C8 C 0.6719(3) 0.9362(3) 0.5716(3) 0.0335(8) Uani 1.000000 .
C9 C 0.6981(3) 0.9467(3) 0.6630(3) 0.0338(8) Uani 1.000000 .
C10 C 0.6178(3) 1.0463(4) 0.3968(3) 0.0359(8) Uani 1.000000 .
H10 H 0.6333(3) 0.9719(4) 0.3896(3) 0.0430(10) Uiso 1.000000 R
C11 C 0.5796(3) 1.1500(4) 0.3059(3) 0.0370(8) Uani 1.000000 .
C12 C 0.5715(4) 1.1281(4) 0.2140(4) 0.0458(10) Uani 1.000000 .
H12 H 0.5925(4) 1.0494(4) 0.2149(4) 0.0550(12) Uiso 1.000000 R
C13 C 0.5337(4) 1.2200(5) 0.1241(3) 0.0507(11) Uani 1.000000 .
C14 C 0.5014(5) 1.3387(5) 0.1224(4) 0.0561(12) Uani 1.000000 .
H14 H 0.4764(5) 1.4018(5) 0.0609(4) 0.0673(15) Uiso 1.000000 R
C15 C 0.5064(4) 1.3624(4) 0.2114(4) 0.0483(11) Uani 1.000000 .
H15 H 0.4834(4) 1.4419(4) 0.2095(4) 0.0580(13) Uiso 1.000000 R
C16 C 0.5457(4) 1.2691(4) 0.3055(3) 0.0380(9) Uani 1.000000 .
C17 C 0.8606(4) 1.1307(4) 0.4271(4) 0.0436(10) Uani 1.000000 .
H17 H 0.8491(4) 1.0639(4) 0.4250(4) 0.0523(11) Uiso 1.000000 R
C18 C 0.9662(4) 1.1476(5) 0.3843(4) 0.0573(12) Uani 1.000000 .
H18 H 1.0251(4) 1.0912(5) 0.3567(4) 0.0688(15) Uiso 1.000000 R
C19 C 0.9824(4) 1.2473(5) 0.3830(4) 0.0564(12) Uani 1.000000 .
H19 H 1.0516(4) 1.2608(5) 0.3524(4) 0.0677(15) Uiso 1.000000 R
C20 C 0.8943(4) 1.3303(4) 0.4281(3) 0.0428(9) Uani 1.000000 .
C21 C 0.9046(4) 1.4356(4) 0.4316(4) 0.0511(11) Uani 1.000000 .
H21 H 0.9717(4) 1.4541(4) 0.4019(4) 0.0613(13) Uiso 1.000000 R
C22 C 0.8158(4) 1.5091(4) 0.4786(4) 0.0488(11) Uani 1.000000 .
H22 H 0.8226(4) 1.5785(4) 0.4799(4) 0.0586(13) Uiso 1.000000 R
C23 C 0.7144(4) 1.4834(4) 0.5250(3) 0.0381(9) Uani 1.000000 .
H23 H 0.6555(4) 1.5351(4) 0.5572(3) 0.0457(10) Uiso 1.000000 R
C24 C 0.7013(3) 1.3816(3) 0.5234(3) 0.0314(8) Uani 1.000000 .
C25 C 0.7915(3) 1.3054(3) 0.4727(3) 0.0331(8) Uani 1.000000 .
C26 C 0.5277(3) 1.3912(3) 0.6332(3) 0.0338(8) Uani 1.000000 .
H26 H 0.5377(3) 1.4530(3) 0.6467(3) 0.0406(9) Uiso 1.000000 R
C27 C 0.4284(3) 1.3582(3) 0.6856(3) 0.0336(8) Uani 1.000000 .
C28 C 0.3547(4) 1.4222(4) 0.7534(3) 0.0423(9) Uani 1.000000 .
H28 H 0.3720(4) 1.4827(4) 0.7621(3) 0.0507(11) Uiso 1.000000 R
C29 C 0.2590(4) 1.3966(4) 0.8058(4) 0.0472(10) Uani 1.000000 .
C30 C 0.2311(4) 1.3060(4) 0.7946(4) 0.0516(11) Uani 1.000000 .
H30 H 0.1662(4) 1.2878(4) 0.8319(4) 0.0620(13) Uiso 1.000000 R
C31 C 0.3005(4) 1.2440(4) 0.7279(4) 0.0445(10) Uani 1.000000 .
H31 H 0.2817(4) 1.1836(4) 0.7205(4) 0.0534(12) Uiso 1.000000 R
C32 C 0.3984(4) 1.2690(3) 0.6709(3) 0.0355(8) Uani 1.000000 .
S1 S 0.85812(13) 0.33169(10) 0.77376(10) 0.0573(3) Uani 1.000000 .
S2 S 1.02490(11) 0.14242(11) 0.70583(9) 0.0485(3) Uani 1.000000 .
F1 F 0.7566(4) 0.3731(4) 0.9461(4) 0.1042(14) Uani 1.000000 .
F2 F 0.9445(5) 0.2909(7) 0.9489(4) 0.148(3) Uani 1.000000 .
F3 F 0.8427(5) 0.1886(4) 0.9605(3) 0.1206(18) Uani 1.000000 .
F4 F 0.9887(3) -0.0001(3) 0.8896(3) 0.0754(9) Uani 1.000000 .
F5 F 1.1528(4) 0.0267(4) 0.8708(3) 0.0855(11) Uani 1.000000 .
F6 F 1.1323(4) -0.0861(3) 0.7975(3) 0.0920(12) Uani 1.000000 .
O3 O 0.8567(6) 0.4503(4) 0.7368(5) 0.1078(19) Uani 1.000000 .
O4 O 0.7646(4) 0.3073(5) 0.7549(4) 0.0847(13) Uani 1.000000 .
O5 O 0.9381(3) 0.1216(3) 0.6692(3) 0.0615(9) Uani 1.000000 .
O6 O 1.1329(4) 0.1358(4) 0.6417(3) 0.0772(12) Uani 1.000000 .
N5 N 0.9876(4) 0.2512(4) 0.7470(4) 0.0615(11) Uani 1.000000 .
C33 C 0.8539(6) 0.2972(6) 0.9138(5) 0.0758(18) Uani 1.000000 .
C34 C 1.0773(5) 0.0146(5) 0.8228(4) 0.0568(12) 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
I1 C13 2.089(5) . ?
I2 C29 2.100(4) . ?
Fe1 O1 1.926(3) . ?
Fe1 O2 1.909(3) . ?
Fe1 N1 2.140(3) . ?
Fe1 N2 2.100(3) . ?
Fe1 N3 2.118(3) . ?
Fe1 N4 2.096(3) . ?
O1 C16 1.319(5) . ?
O2 C32 1.321(5) . ?
N1 C1 1.320(5) . ?
N1 C9 1.372(5) . ?
N2 C8 1.426(5) . ?
N2 C10 1.294(5) . ?
N3 C17 1.322(5) . ?
N3 C25 1.373(5) . ?
N4 C24 1.422(5) . ?
N4 C26 1.292(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(7) . ?
C4 C5 1.409(6) . ?
C4 C9 1.414(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(5) . ?
C8 C9 1.412(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.436(6) . ?
C11 C12 1.412(6) . ?
C11 C16 1.406(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(7) . ?
C13 C14 1.399(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(7) . ?
C20 C21 1.418(6) . ?
C20 C25 1.404(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 C25 1.415(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.435(6) . ?
C27 C28 1.413(5) . ?
C27 C32 1.414(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(6) . ?
C29 C30 1.394(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(6) . ?
S1 O3 1.409(5) . ?
S1 O4 1.393(5) . ?
S1 N5 1.576(5) . ?
S1 C33 1.802(7) . ?
S2 O5 1.409(4) . ?
S2 O6 1.441(4) . ?
S2 N5 1.555(5) . ?
S2 C34 1.820(6) . ?
F1 C33 1.325(7) . ?
F2 C33 1.258(8) . ?
F3 C33 1.355(9) . ?
F4 C34 1.316(7) . ?
F5 C34 1.318(6) . ?
F6 C34 1.331(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 97.59(13) . . ?
N1 Fe1 O1 166.17(12) . . ?
N1 Fe1 O2 87.01(13) . . ?
N2 Fe1 O1 88.76(12) . . ?
N2 Fe1 O2 97.67(12) . . ?
N2 Fe1 N1 77.67(12) . . ?
N3 Fe1 O1 90.89(13) . . ?
N3 Fe1 O2 165.01(12) . . ?
N3 Fe1 N1 87.63(12) . . ?
N3 Fe1 N2 94.84(12) . . ?
N4 Fe1 O1 96.08(12) . . ?
N4 Fe1 O2 88.90(12) . . ?
N4 Fe1 N1 97.05(12) . . ?
N4 Fe1 N2 171.28(12) . . ?
N4 Fe1 N3 77.88(12) . . ?
C16 O1 Fe1 131.8(3) . . ?
C32 O2 Fe1 132.0(2) . . ?
C1 N1 Fe1 126.6(3) . . ?
C9 N1 Fe1 113.8(3) . . ?
C9 N1 C1 119.2(3) . . ?
C8 N2 Fe1 114.7(2) . . ?
C10 N2 Fe1 124.9(3) . . ?
C10 N2 C8 120.4(3) . . ?
C17 N3 Fe1 126.9(3) . . ?
C25 N3 Fe1 113.9(3) . . ?
C25 N3 C17 118.8(4) . . ?
C24 N4 Fe1 114.1(2) . . ?
C26 N4 Fe1 125.0(3) . . ?
C26 N4 C24 120.8(3) . . ?
H1 C1 N1 118.8(2) . . ?
C2 C1 N1 122.3(4) . . ?
C2 C1 H1 118.8(3) . . ?
H2 C2 C1 120.1(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1(3) . . ?
H3 C3 C2 120.0(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0(3) . . ?
C5 C4 C3 124.4(4) . . ?
C9 C4 C3 117.2(4) . . ?
C9 C4 C5 118.3(4) . . ?
H5 C5 C4 119.8(3) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8(2) . . ?
H6 C6 C5 119.2(2) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2(3) . . ?
H7 C7 C6 119.9(3) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9(3) . . ?
C7 C8 N2 126.1(4) . . ?
C9 C8 N2 114.9(3) . . ?
C9 C8 C7 119.0(4) . . ?
C4 C9 N1 121.5(4) . . ?
C8 C9 N1 118.0(3) . . ?
C8 C9 C4 120.5(4) . . ?
H10 C10 N2 116.9(2) . . ?
C11 C10 N2 126.3(4) . . ?
C11 C10 H10 116.9(2) . . ?
C12 C11 C10 116.5(4) . . ?
C16 C11 C10 124.0(4) . . ?
C16 C11 C12 119.5(4) . . ?
H12 C12 C11 119.3(3) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3(3) . . ?
C12 C13 I1 120.3(4) . . ?
C14 C13 I1 120.1(3) . . ?
C14 C13 C12 119.6(4) . . ?
H14 C14 C13 119.9(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9(3) . . ?
H15 C15 C14 119.3(3) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3(3) . . ?
C11 C16 O1 123.3(4) . . ?
C15 C16 O1 118.7(4) . . ?
C15 C16 C11 117.9(4) . . ?
H17 C17 N3 118.6(2) . . ?
C18 C17 N3 122.8(4) . . ?
C18 C17 H17 118.6(3) . . ?
H18 C18 C17 120.3(3) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3(3) . . ?
H19 C19 C18 120.0(3) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0(3) . . ?
C21 C20 C19 123.7(4) . . ?
C25 C20 C19 117.4(4) . . ?
C25 C20 C21 118.9(4) . . ?
H21 C21 C20 120.3(3) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3(3) . . ?
H22 C22 C21 119.0(3) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0(3) . . ?
H23 C23 C22 119.8(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8(2) . . ?
C23 C24 N4 126.6(4) . . ?
C25 C24 N4 114.7(3) . . ?
C25 C24 C23 118.7(4) . . ?
C20 C25 N3 121.6(4) . . ?
C24 C25 N3 117.6(3) . . ?
C24 C25 C20 120.8(4) . . ?
H26 C26 N4 117.0(2) . . ?
C27 C26 N4 126.0(3) . . ?
C27 C26 H26 117.0(2) . . ?
C28 C27 C26 117.2(3) . . ?
C32 C27 C26 124.1(4) . . ?
C32 C27 C28 118.7(4) . . ?
H28 C28 C27 119.6(2) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6(3) . . ?
C28 C29 I2 120.1(3) . . ?
C30 C29 I2 119.0(3) . . ?
C30 C29 C28 120.9(4) . . ?
H30 C30 C29 120.4(3) . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4(3) . . ?
H31 C31 C30 119.1(3) . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 119.1(2) . . ?
C27 C32 O2 122.6(4) . . ?
C31 C32 O2 118.8(4) . . ?
C31 C32 C27 118.5(4) . . ?
O4 S1 O3 120.2(4) . . ?
N5 S1 O3 105.5(3) . . ?
N5 S1 O4 117.4(3) . . ?
C33 S1 O3 102.4(4) . . ?
C33 S1 O4 105.4(3) . . ?
C33 S1 N5 103.6(3) . . ?
O6 S2 O5 116.7(3) . . ?
N5 S2 O5 119.4(2) . . ?
N5 S2 O6 108.6(3) . . ?
C34 S2 O5 105.1(2) . . ?
C34 S2 O6 101.9(3) . . ?
C34 S2 N5 102.4(2) . . ?
S2 N5 S1 127.5(3) . . ?
F1 C33 S1 110.6(4) . . ?
F2 C33 S1 115.2(6) . . ?
F2 C33 F1 110.9(6) . . ?
F3 C33 S1 108.8(4) . . ?
F3 C33 F1 104.1(6) . . ?
F3 C33 F2 106.5(6) . . ?
F4 C34 S2 111.3(4) . . ?
F5 C34 S2 111.9(4) . . ?
F5 C34 F4 108.4(5) . . ?
F6 C34 S2 110.2(4) . . ?
F6 C34 F4 107.3(5) . . ?
F6 C34 F5 107.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_NP08_245K_2h
_database_code_depnum_ccdc_archive 'CCDC 1552831'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, C2 F6 N O4 S2'
_chemical_formula_sum            'C34 H20 F6 Fe I2 N5 O6 S2'
_chemical_formula_weight         1082.34
_chemical_oxdiff_formula         'C34 H20 Co1 F6 I2 N3 O8 S2'
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 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'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 0.0030380000826
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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 -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.4339(13)
_cell_length_b                   12.7007(13)
_cell_length_c                   12.9423(13)
_cell_angle_alpha                78.012(9)
_cell_angle_beta                 68.748(10)
_cell_angle_gamma                68.609(10)
_cell_volume                     1766.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4641
_cell_measurement_temperature    245.00(10)
_cell_measurement_theta_max      67.7020
_cell_measurement_theta_min      3.6690
_exptl_absorpt_coefficient_mu    19.028
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.0342
_exptl_crystal_F_000             1051.9848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 5 0.0108
1 2 -5 0.0227
3 -5 0 0.0629
-3 5 0 0.0511
0 -5 -3 0.0262
0 5 3 0.0137
5 1 2 0.1025
-5 -1 -2 0.1025

_exptl_crystal_colour            black
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0245 -1.9570 4.9963 0.7354 0.0649 -0.1206
1.0245 1.9570 -4.9963 -0.7354 -0.0649 0.1206
2.9700 -4.9972 -0.0061 0.2229 0.0311 0.8501
-2.9700 4.9972 0.0061 -0.2229 -0.0311 -0.8501
-0.0023 -4.9958 -2.9964 -0.0586 0.3423 0.6402
0.0023 4.9958 2.9964 0.0586 -0.3423 -0.6402
4.9707 0.9764 1.9872 0.0545 -0.4992 0.3751
-4.9707 -0.9764 -1.9872 -0.0545 0.4992 -0.3751

_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15217
_diffrn_reflns_theta_full        67.0767
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.68
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      245.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9656
_diffrn_measured_fraction_theta_max 0.9656
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  16.00   0.50    2.00    --    0.00 -77.00 120.00   94
  2  ω    -68.00  -7.00   0.50    2.00    --    0.00 -19.00-120.00  122
  3  ω    -70.00  -1.00   0.50    2.00    --    0.00 -37.00-180.00  138
  4  ω      7.00  51.00   0.50    2.00    --    0.00  19.00  30.00   88
  5  ω     -1.00  56.00   0.50    2.00    --    0.00  37.00 -60.00  114
  6  ω    -21.00  21.00   0.50    2.00    --    0.00 -87.00  72.00   84
  7  ω    -86.00 -16.00   0.50   10.00    --  -80.49  57.00   0.00  140
  8  ω    -95.00 -59.00   0.50   10.00    --  -80.49 125.00   0.00   72
  9  ω   -149.00 -81.00   0.50   10.00    --  -80.49 -19.00-180.00  136
 10  ω   -151.00 -81.00   0.50   10.00    --  -80.49 -19.00 -90.00  140
 11  ω   -152.00-127.00   0.50   10.00    --  -80.49 -57.00 150.00   50
 12  ω   -115.00 -81.00   0.50   10.00    --  -80.49 -57.00 150.00   68
 13  ω    -27.00   0.00   0.50    2.00    --    0.57 -19.00 -60.00   54
 14  ω     33.00  59.00   0.50   10.00    --  104.00 -37.00 -30.00   52
 15  ω     35.00 105.00   0.50   10.00    --  104.00 -99.00 150.00  140
 16  ω     35.00  60.00   0.50   10.00    --  104.00 -37.00-180.00   50
 17  ω     33.00  91.00   0.50   10.00    --  104.00 -97.00 -67.00  116
 18  ω    118.00 175.00   0.50   10.00    --  104.00  37.00 150.00  114
 19  ω     40.00  98.00   0.50   10.00    --  104.00 -19.00 -30.00  116
 20  ω     67.00 102.00   0.50   10.00    --  104.00 -99.00-180.00   70
 21  ω     34.00  63.00   0.50   10.00    --  104.00-125.00 -60.00   58
 22  ω     75.00 120.00   0.50   10.00    --  104.00-125.00 -60.00   90
 23  ω     33.00  71.00   0.50   10.00    --  104.00 -37.00 -90.00   76
 24  ω     33.00  58.00   0.50   10.00    --  104.00 -37.00  60.00   50
 25  ω     68.00 103.00   0.50   10.00    --  104.00 -99.00   0.00   70
 26  ω     35.00  71.00   0.50   10.00    --  104.00 -37.00   0.00   72
 27  ω     44.00  82.00   0.50   10.00    --  104.00 -57.00  60.00   76
 28  ω     39.00  71.00   0.50   10.00    --  104.00 -37.00-150.00   64
 29  ω     39.00  70.00   0.50   10.00    --  104.00 -37.00 150.00   62
 30  ω    103.00 130.00   0.50   10.00    --  104.00  37.00  90.00   54
 31  ω    150.00 175.00   0.50   10.00    --  104.00  37.00  90.00   50
 32  ω     37.00  64.00   0.50   10.00    --  104.00 -37.00 120.00   54
 33  ω     35.00  61.00   0.50   10.00    --  104.00 -99.00  30.00   52
 34  ω     71.00 107.00   0.50   10.00    --  104.00 -99.00  30.00   72
 35  ω     39.00  74.00   0.50   10.00    --  104.00 -57.00-150.00   70
 36  ω     39.00  80.00   0.50   10.00    --  104.00 -57.00 -60.00   82
 37  ω     38.00  96.00   0.50   10.00    --  104.00 -57.00 150.00  116
 38  ω     58.00  87.00   0.50   10.00    --  104.00 -99.00-150.00   58
 39  ω    111.00 136.00   0.50   10.00    --  104.00 125.00-120.00   50
 40  ω    139.00 174.00   0.50   10.00    --  104.00 125.00-120.00   70
 41  ω     80.00 110.00   0.50   10.00    --  104.00 -99.00 -90.00   60
 42  ω     43.00  69.00   0.50   10.00    --  104.00 -57.00   0.00   52
 43  ω     60.00 109.00   0.50   10.00    --  104.00 -99.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0248341000
_diffrn_orient_matrix_UB_12      -0.0595032000
_diffrn_orient_matrix_UB_13      0.1187840000
_diffrn_orient_matrix_UB_21      -0.0800706000
_diffrn_orient_matrix_UB_22      -0.0537874000
_diffrn_orient_matrix_UB_23      -0.0244967000
_diffrn_orient_matrix_UB_31      0.1123670000
_diffrn_orient_matrix_UB_32      -0.1032783000
_diffrn_orient_matrix_UB_33      -0.0415551000
_diffrn_oxdiff_ac3_digest_frames 
;
0120a8f2ebcbd982b3146109c1690a6bd603514d14f
;
_diffrn_oxdiff_ac3_digest_hkl    
;
016231464df24776ee3899c33ce90fd2427a10
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4432
_reflns_number_total             6074
_reflns_odcompleteness_completeness 96.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.3481
_refine_diff_density_min         -1.2525
_refine_diff_density_rms         0.1885
_refine_ls_d_res_high            0.8370
_refine_ls_d_res_low             12.0164
_refine_ls_goodness_of_fit_ref   1.0129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.0129
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²+6.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1803
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C26(H26), C1(H1), C22(H22), C7(H7), C3(H3), C5(H5),
 C6(H6), C15(H15), C12(H12), C14(H14), C17(H17), C30(H30), C23(H23), C21(H21),
 C31(H31), C19(H19), C2(H2), C18(H18)
;
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
I1 I -0.17763(7) 1.00196(5) 0.51710(6) 0.0659(2) Uani 1.000000 .
I2 I -0.50708(6) 0.11221(5) 0.86545(5) 0.0606(2) Uani 1.000000 .
Fe1 Fe -0.19163(10) 0.45658(10) 0.37739(10) 0.0358(3) Uani 1.000000 .
O1 O -0.2971(5) 0.5967(5) 0.4356(5) 0.0439(13) Uani 1.000000 .
O2 O -0.1814(5) 0.3798(5) 0.5165(5) 0.0447(13) Uani 1.000000 .
N1 N -0.0700(6) 0.3187(5) 0.3023(6) 0.0415(14) Uani 1.000000 .
N2 N -0.0436(5) 0.4905(5) 0.3599(5) 0.0373(14) Uani 1.000000 .
N3 N -0.2041(5) 0.5227(5) 0.2259(6) 0.0400(14) Uani 1.000000 .
N4 N -0.3375(5) 0.4208(5) 0.3900(6) 0.0393(14) Uani 1.000000 .
C1 C -0.0904(8) 0.2363(7) 0.2731(7) 0.048(2) Uani 1.000000 .
H1 H -0.1704(8) 0.2402(7) 0.2864(7) 0.058(2) Uiso 1.000000 R
C2 C 0.0045(9) 0.1425(7) 0.2226(8) 0.055(2) Uani 1.000000 .
H2 H -0.0131(9) 0.0866(7) 0.2013(8) 0.066(3) Uiso 1.000000 R
C3 C 0.1217(9) 0.1338(8) 0.2050(9) 0.059(2) Uani 1.000000 .
H3 H 0.1848(9) 0.0718(8) 0.1717(9) 0.071(3) Uiso 1.000000 R
C4 C 0.1478(8) 0.2187(7) 0.2374(7) 0.0450(18) Uani 1.000000 .
C5 C 0.2646(8) 0.2173(8) 0.2249(8) 0.055(2) Uani 1.000000 .
H5 H 0.3313(8) 0.1553(8) 0.1968(8) 0.066(3) Uiso 1.000000 R
C6 C 0.2823(8) 0.3068(8) 0.2539(8) 0.052(2) Uani 1.000000 .
H6 H 0.3609(8) 0.3052(8) 0.2435(8) 0.062(2) Uiso 1.000000 R
C7 C 0.1835(7) 0.3998(7) 0.2986(8) 0.048(2) Uani 1.000000 .
H7 H 0.1959(7) 0.4599(7) 0.3180(8) 0.058(2) Uiso 1.000000 R
C8 C 0.0674(7) 0.4013(7) 0.3138(7) 0.0397(17) Uani 1.000000 .
C9 C 0.0479(7) 0.3111(7) 0.2856(7) 0.0419(17) Uani 1.000000 .
C10 C -0.0413(7) 0.5793(7) 0.3911(7) 0.0420(18) Uani 1.000000 .
H10 H 0.0344(7) 0.5818(7) 0.3858(7) 0.050(2) Uiso 1.000000 R
C11 C -0.1447(7) 0.6743(7) 0.4330(7) 0.0401(17) Uani 1.000000 .
C12 C -0.1226(8) 0.7682(7) 0.4537(7) 0.0466(19) Uani 1.000000 .
H12 H -0.0432(8) 0.7648(7) 0.4425(7) 0.056(2) Uiso 1.000000 R
C13 C -0.2161(8) 0.8637(7) 0.4898(7) 0.0459(19) Uani 1.000000 .
C14 C -0.3351(8) 0.8704(7) 0.5065(8) 0.051(2) Uani 1.000000 .
H14 H -0.3984(8) 0.9364(7) 0.5299(8) 0.062(2) Uiso 1.000000 R
C15 C -0.3594(8) 0.7812(8) 0.4889(8) 0.050(2) Uani 1.000000 .
H15 H -0.4399(8) 0.7867(8) 0.5026(8) 0.061(2) Uiso 1.000000 R
C16 C -0.2661(7) 0.6795(7) 0.4502(7) 0.0417(17) Uani 1.000000 .
C17 C -0.1293(8) 0.5706(7) 0.1456(7) 0.0471(19) Uani 1.000000 .
H17 H -0.0596(8) 0.5715(7) 0.1561(7) 0.057(2) Uiso 1.000000 R
C18 C -0.1526(9) 0.6193(8) 0.0461(9) 0.059(2) Uani 1.000000 .
H18 H -0.0995(9) 0.6536(8) -0.0081(9) 0.071(3) Uiso 1.000000 R
C19 C -0.2523(9) 0.6168(9) 0.0279(8) 0.061(2) Uani 1.000000 .
H19 H -0.2676(9) 0.6488(9) -0.0389(8) 0.073(3) Uiso 1.000000 R
C20 C -0.3325(8) 0.5653(7) 0.1112(7) 0.0464(19) Uani 1.000000 .
C21 C -0.4399(9) 0.5581(8) 0.1025(8) 0.054(2) Uani 1.000000 .
H21 H -0.4617(9) 0.5898(8) 0.0386(8) 0.065(3) Uiso 1.000000 R
C22 C -0.5109(8) 0.5062(8) 0.1852(8) 0.054(2) Uani 1.000000 .
H22 H -0.5809(8) 0.5027(8) 0.1772(8) 0.065(3) Uiso 1.000000 R
C23 C -0.4820(7) 0.4571(8) 0.2834(7) 0.0478(19) Uani 1.000000 .
H23 H -0.5316(7) 0.4207(8) 0.3394(7) 0.057(2) Uiso 1.000000 R
C24 C -0.3796(7) 0.4635(7) 0.2953(7) 0.0407(17) Uani 1.000000 .
C25 C -0.3061(7) 0.5178(7) 0.2107(7) 0.0407(17) Uani 1.000000 .
C26 C -0.3967(7) 0.3702(7) 0.4770(6) 0.0413(17) Uani 1.000000 .
H26 H -0.4701(7) 0.3664(7) 0.4774(6) 0.050(2) Uiso 1.000000 R
C27 C -0.3594(7) 0.3201(7) 0.5718(6) 0.0393(17) Uani 1.000000 .
C28 C -0.4322(7) 0.2602(7) 0.6553(7) 0.0446(18) Uani 1.000000 .
H28 H -0.5019(7) 0.2576(7) 0.6458(7) 0.053(2) Uiso 1.000000 R
C29 C -0.4031(7) 0.2064(7) 0.7488(7) 0.0439(18) Uani 1.000000 .
C30 C -0.2955(8) 0.2081(7) 0.7618(8) 0.051(2) Uani 1.000000 .
H30 H -0.2727(8) 0.1702(7) 0.8240(8) 0.061(2) Uiso 1.000000 R
C31 C -0.2246(7) 0.2669(8) 0.6809(7) 0.0472(19) Uani 1.000000 .
H31 H -0.1545(7) 0.2683(8) 0.6905(7) 0.057(2) Uiso 1.000000 R
C32 C -0.2537(7) 0.3231(7) 0.5872(7) 0.0429(18) Uani 1.000000 .
S1 S 0.6796(2) 0.1658(2) 0.0962(2) 0.0591(6) Uani 1.000000 .
S2 S 0.8421(2) 0.28541(19) -0.0150(2) 0.0547(5) Uani 1.000000 .
F1 F 0.5810(8) 0.0497(8) 0.2680(7) 0.107(3) Uani 1.000000 .
F2 F 0.6392(6) 0.1716(7) 0.3088(6) 0.088(2) Uani 1.000000 .
F3 F 0.7701(7) 0.0155(7) 0.2409(6) 0.099(2) Uani 1.000000 .
F4 F 1.0434(6) 0.1173(7) -0.0385(6) 0.096(2) Uani 1.000000 .
F5 F 1.0392(8) 0.2315(7) -0.1815(6) 0.104(2) Uani 1.000000 .
F6 F 0.9430(6) 0.1135(6) -0.1378(6) 0.0824(19) Uani 1.000000 .
O3 O 0.5634(6) 0.2481(7) 0.1059(8) 0.080(2) Uani 1.000000 .
O4 O 0.7177(7) 0.0762(7) 0.0277(7) 0.076(2) Uani 1.000000 .
O5 O 0.7708(7) 0.3411(6) -0.0872(7) 0.078(2) Uani 1.000000 .
O6 O 0.8948(6) 0.3475(6) 0.0215(7) 0.0704(19) Uani 1.000000 .
N5 N 0.7831(7) 0.2136(7) 0.0891(7) 0.060(2) Uani 1.000000 .
C33 C 0.6665(10) 0.0975(10) 0.2372(10) 0.071(3) Uani 1.000000 .
C34 C 0.9734(9) 0.1802(8) -0.0954(8) 0.055(2) 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
I1 C13 2.105(8) . ?
I2 C29 2.084(8) . ?
Fe1 O1 1.895(5) . ?
Fe1 O2 1.886(6) . ?
Fe1 N1 2.002(7) . ?
Fe1 N2 1.965(6) . ?
Fe1 N3 2.004(7) . ?
Fe1 N4 1.969(6) . ?
O1 C16 1.312(9) . ?
O2 C32 1.329(10) . ?
N1 C1 1.315(10) . ?
N1 C9 1.371(10) . ?
N2 C8 1.444(10) . ?
N2 C10 1.287(10) . ?
N3 C17 1.328(11) . ?
N3 C25 1.377(10) . ?
N4 C24 1.432(10) . ?
N4 C26 1.291(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.407(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(13) . ?
C4 C5 1.395(13) . ?
C4 C9 1.411(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(11) . ?
C8 C9 1.395(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.427(11) . ?
C11 C12 1.412(11) . ?
C11 C16 1.423(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(12) . ?
C13 C14 1.389(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.421(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(13) . ?
C20 C21 1.417(12) . ?
C20 C25 1.403(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.343(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(11) . ?
C24 C25 1.389(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(11) . ?
C27 C28 1.421(11) . ?
C27 C32 1.413(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(12) . ?
C29 C30 1.417(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(11) . ?
S1 O3 1.420(7) . ?
S1 O4 1.423(8) . ?
S1 N5 1.579(8) . ?
S1 C33 1.826(13) . ?
S2 O5 1.424(7) . ?
S2 O6 1.425(7) . ?
S2 N5 1.564(9) . ?
S2 C34 1.814(10) . ?
F1 C33 1.312(13) . ?
F2 C33 1.327(13) . ?
F3 C33 1.338(13) . ?
F4 C34 1.285(11) . ?
F5 C34 1.327(12) . ?
F6 C34 1.318(11) . ?

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
O2 Fe1 O1 94.9(3) . . ?
N1 Fe1 O1 173.6(3) . . ?
N1 Fe1 O2 89.8(3) . . ?
N2 Fe1 O1 93.6(2) . . ?
N2 Fe1 O2 87.4(2) . . ?
N2 Fe1 N1 82.2(3) . . ?
N3 Fe1 O1 89.8(3) . . ?
N3 Fe1 O2 173.7(3) . . ?
N3 Fe1 N1 85.9(3) . . ?
N3 Fe1 N2 96.6(3) . . ?
N4 Fe1 O1 87.7(2) . . ?
N4 Fe1 O2 93.9(3) . . ?
N4 Fe1 N1 96.4(3) . . ?
N4 Fe1 N2 178.1(3) . . ?
N4 Fe1 N3 82.1(3) . . ?
C16 O1 Fe1 127.3(5) . . ?
C32 O2 Fe1 127.4(5) . . ?
C1 N1 Fe1 128.2(6) . . ?
C9 N1 Fe1 113.0(5) . . ?
C9 N1 C1 118.7(7) . . ?
C8 N2 Fe1 113.5(5) . . ?
C10 N2 Fe1 125.2(5) . . ?
C10 N2 C8 121.2(6) . . ?
C17 N3 Fe1 127.6(5) . . ?
C25 N3 Fe1 112.3(5) . . ?
C25 N3 C17 120.0(7) . . ?
C24 N4 Fe1 113.9(5) . . ?
C26 N4 Fe1 124.6(5) . . ?
C26 N4 C24 121.4(6) . . ?
H1 C1 N1 118.9(5) . . ?
C2 C1 N1 122.3(8) . . ?
C2 C1 H1 118.9(5) . . ?
H2 C2 C1 120.1(5) . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2 120.1(5) . . ?
H3 C3 C2 120.1(5) . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3 120.1(5) . . ?
C5 C4 C3 124.7(8) . . ?
C9 C4 C3 116.9(8) . . ?
C9 C4 C5 118.4(8) . . ?
H5 C5 C4 119.6(5) . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6(5) . . ?
H6 C6 C5 119.6(5) . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.6(5) . . ?
H7 C7 C6 120.4(5) . . ?
C8 C7 C6 119.2(8) . . ?
C8 C7 H7 120.4(5) . . ?
C7 C8 N2 125.7(7) . . ?
C9 C8 N2 113.5(6) . . ?
C9 C8 C7 120.8(7) . . ?
C4 C9 N1 122.4(8) . . ?
C8 C9 N1 117.6(7) . . ?
C8 C9 C4 120.0(7) . . ?
H10 C10 N2 117.1(4) . . ?
C11 C10 N2 125.7(7) . . ?
C11 C10 H10 117.1(4) . . ?
C12 C11 C10 117.3(7) . . ?
C16 C11 C10 123.1(7) . . ?
C16 C11 C12 119.6(7) . . ?
H12 C12 C11 119.6(5) . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6(5) . . ?
C12 C13 I1 119.2(6) . . ?
C14 C13 I1 120.5(6) . . ?
C14 C13 C12 120.3(7) . . ?
H14 C14 C13 119.9(5) . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14 119.9(5) . . ?
H15 C15 C14 118.8(5) . . ?
C16 C15 C14 122.3(8) . . ?
C16 C15 H15 118.8(5) . . ?
C11 C16 O1 124.7(7) . . ?
C15 C16 O1 118.6(7) . . ?
C15 C16 C11 116.7(7) . . ?
H17 C17 N3 119.1(5) . . ?
C18 C17 N3 121.7(8) . . ?
C18 C17 H17 119.1(5) . . ?
H18 C18 C17 119.9(5) . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 H18 119.9(6) . . ?
H19 C19 C18 120.4(6) . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.4(5) . . ?
C21 C20 C19 124.7(8) . . ?
C25 C20 C19 118.7(8) . . ?
C25 C20 C21 116.6(8) . . ?
H21 C21 C20 119.5(5) . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.5(5) . . ?
H22 C22 C21 119.2(5) . . ?
C23 C22 C21 121.6(8) . . ?
C23 C22 H22 119.2(5) . . ?
H23 C23 C22 120.5(5) . . ?
C24 C23 C22 119.0(8) . . ?
C24 C23 H23 120.5(5) . . ?
C23 C24 N4 126.8(8) . . ?
C25 C24 N4 113.4(6) . . ?
C25 C24 C23 119.8(8) . . ?
C20 C25 N3 120.0(8) . . ?
C24 C25 N3 118.2(7) . . ?
C24 C25 C20 121.8(7) . . ?
H26 C26 N4 117.2(4) . . ?
C27 C26 N4 125.5(7) . . ?
C27 C26 H26 117.2(4) . . ?
C28 C27 C26 117.0(7) . . ?
C32 C27 C26 124.5(7) . . ?
C32 C27 C28 118.4(7) . . ?
H28 C28 C27 119.0(4) . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28 119.0(5) . . ?
C28 C29 I2 120.9(6) . . ?
C30 C29 I2 120.0(6) . . ?
C30 C29 C28 118.9(8) . . ?
H30 C30 C29 120.4(5) . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 H30 120.4(5) . . ?
H31 C31 C30 118.7(5) . . ?
C32 C31 C30 122.5(7) . . ?
C32 C31 H31 118.7(5) . . ?
C27 C32 O2 123.5(7) . . ?
C31 C32 O2 117.6(7) . . ?
C31 C32 C27 118.9(8) . . ?
O4 S1 O3 117.7(5) . . ?
N5 S1 O3 115.4(5) . . ?
N5 S1 O4 114.9(5) . . ?
C33 S1 O3 104.3(5) . . ?
C33 S1 O4 105.6(5) . . ?
C33 S1 N5 94.9(5) . . ?
O6 S2 O5 119.8(5) . . ?
N5 S2 O5 115.4(5) . . ?
N5 S2 O6 107.4(5) . . ?
C34 S2 O5 105.2(5) . . ?
C34 S2 O6 103.3(4) . . ?
C34 S2 N5 103.7(5) . . ?
S2 N5 S1 123.8(5) . . ?
F1 C33 S1 108.8(8) . . ?
F2 C33 S1 111.6(8) . . ?
F2 C33 F1 109.3(10) . . ?
F3 C33 S1 111.1(8) . . ?
F3 C33 F1 107.3(10) . . ?
F3 C33 F2 108.6(9) . . ?
F4 C34 S2 112.6(7) . . ?
F5 C34 S2 109.8(7) . . ?
F5 C34 F4 107.4(9) . . ?
F6 C34 S2 112.6(7) . . ?
F6 C34 F4 108.2(8) . . ?
F6 C34 F5 106.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.092
_oxdiff_exptl_absorpt_empirical_full_min 0.445
_exptl_crystal_preparation       ', Magnetic properties'
