# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_CH3CN_100K
_database_code_depnum_ccdc_archive 'CCDC 1938218'
loop_
_audit_author_name
_audit_author_address
'Sergey V Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Fe N9, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C22 H24 B2 F8 Fe N10'
_chemical_formula_weight         657.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C22 H24 N10 B2 F8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9070(7)
_cell_length_b                   11.7927(7)
_cell_length_c                   12.8472(8)
_cell_angle_alpha                68.952(6)
_cell_angle_beta                 84.954(6)
_cell_angle_gamma                63.988(7)
_cell_volume                     1381.19(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    103.70(10)
_cell_measurement_theta_max      69.1340
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.183
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
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_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 8 0.0561
6 5 4 0.0717
-5 -4 -7 0.0522
0 6 0 0.0634
0 -6 0 0.0634
-1 -1 -8 0.0434
-6 0 3 0.1403
-4 -5 4 0.1219

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.1
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
1.0023 1.0058 8.0008 0.1142 0.4390 0.8930
5.9991 5.0083 4.0022 -0.0742 -0.5412 0.7860
-5.0004 -4.0095 -7.0020 0.0290 0.1627 -1.0405
0.0029 5.9892 0.0005 0.7305 -0.5689 -0.1080
-0.0029 -5.9892 -0.0005 -0.7305 0.5689 0.1080
-1.0023 -1.0058 -8.0008 -0.1142 -0.4390 -0.8930
-5.9944 -0.0128 2.9986 0.7844 0.5874 -0.1458
-3.9981 -4.9983 3.9987 -0.0569 1.0144 0.2015

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19310
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        71.616
_diffrn_reflns_theta_max         71.616
_diffrn_reflns_theta_min         3.699
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103.70(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    4.50    --  -42.08 -57.00  30.00  101
  2  ω    -70.00  31.00   1.00    4.50    --  -42.08  57.00-180.00  101
  3  ω      1.00  83.00   1.00    4.50    --   42.08 -99.00 -90.00   82
  4  ω    -32.00  66.00   1.00    4.50    --   42.08 -37.00-120.00   98
  5  ω     94.00 173.00   1.00   18.00    --  100.00 125.00-150.00   79
  6  ω     17.00 109.00   1.00   18.00    --  100.00 -94.00   0.00   92
  7  ω     17.00 109.00   1.00   18.00    --  100.00 -94.00 120.00   92
  8  ω     71.00 172.00   1.00   18.00    --  100.00  61.00 -90.00  101
  9  ω     67.00 176.00   1.00   18.00    --  100.00  77.00 150.00  109
 10  ω     94.00 173.00   1.00   18.00    --  100.00 125.00 -30.00   79
 11  ω     27.00 121.00   1.00   18.00    --  100.00-125.00-120.00   94
 12  ω     27.00 121.00   1.00   18.00    --  100.00-125.00 -30.00   94
 13  ω     28.00 129.00   1.00   18.00    --  100.00 -61.00-150.00  101
 14  ω     71.00 172.00   1.00   18.00    --  100.00  61.00 -60.00  101
 15  ω     17.00 109.00   1.00   18.00    --  100.00 -94.00  30.00   92
 16  ω     67.00 176.00   1.00   18.00    --  100.00  77.00  30.00  109
 17  ω   -118.00  -9.00   1.00    4.50    --  -42.08 -77.00 150.00  109
 18  ω    -66.00  32.00   1.00    4.50    --  -42.08  37.00  90.00   98
 19  ω   -118.00  -9.00   1.00    4.50    --  -42.08 -77.00-120.00  109
 20  ω   -118.00  -9.00   1.00    4.50    --  -42.08 -77.00 -30.00  109
 21  ω   -115.00 -14.00   1.00    4.50    --  -42.08 -57.00 120.00  101
 22  ω     71.00 172.00   1.00   18.00    --  100.00  61.00-150.00  101
 23  ω     67.00 176.00   1.00   18.00    --  100.00  77.00 -60.00  109
 24  ω     71.00 172.00   1.00   18.00    --  100.00  61.00  90.00  101
 25  ω     67.00 143.00   1.00   18.00    --  100.00  77.00   0.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1238794000
_diffrn_orient_matrix_UB_12      0.1220334000
_diffrn_orient_matrix_UB_13      0.0144494000
_diffrn_orient_matrix_UB_21      -0.0605716000
_diffrn_orient_matrix_UB_22      -0.0949702000
_diffrn_orient_matrix_UB_23      0.0743995000
_diffrn_orient_matrix_UB_31      0.0765324000
_diffrn_orient_matrix_UB_32      -0.0180773000
_diffrn_orient_matrix_UB_33      0.1043033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4267
_reflns_number_total             5224
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c)
;
_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 0.75344(4) 0.15651(4) 0.22931(4) 0.03121(15) Uani 1 1 d . . . . .
N1 N 0.6886(2) -0.0089(2) 0.13746(19) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.7206(2) 0.0101(2) 0.22575(19) 0.0318(5) Uani 1 1 d . . . . .
N3 N 0.8019(2) 0.2936(2) 0.2392(2) 0.0364(5) Uani 1 1 d . . . . .
N4 N 0.5761(3) 0.2959(2) 0.1548(2) 0.0370(5) Uani 1 1 d . . . . .
N11 N 0.6998(3) 0.0098(3) 0.4489(2) 0.0417(6) Uani 1 1 d . . . . .
N12 N 0.6657(3) 0.1358(3) 0.3724(2) 0.0386(5) Uani 1 1 d . . . . .
N21 N 0.9255(3) -0.0973(2) 0.4031(2) 0.0361(5) Uani 1 1 d . . . . .
N22 N 0.9283(2) 0.0133(2) 0.32052(19) 0.0323(5) Uani 1 1 d . . . . .
N31 N 0.8314(2) 0.1647(2) 0.0786(2) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.6903(3) -0.1323(3) 0.1685(2) 0.0352(6) Uani 1 1 d . . . . .
H1 H 0.670138 -0.168620 0.120801 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7265(3) -0.1955(3) 0.2822(2) 0.0375(6) Uani 1 1 d . . . . .
H2 H 0.736928 -0.283099 0.328512 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7445(3) -0.1021(3) 0.3139(2) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.7961(3) -0.1064(3) 0.4202(2) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.809057 -0.192493 0.482443 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8379(3) 0.3701(3) 0.2408(3) 0.0407(7) Uani 1 1 d . . . . .
C6 C 0.8866(4) 0.4674(3) 0.2410(3) 0.0527(8) Uani 1 1 d . . . . .
H6a H 0.838993 0.552404 0.178302 0.079 Uiso 1 1 calc GR . . . .
H6b H 0.985313 0.431097 0.233137 0.079 Uiso 1 1 calc GR . . . .
H6c H 0.868131 0.483815 0.311543 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.4672(3) 0.3747(3) 0.1239(3) 0.0379(6) Uani 1 1 d . . . . .
C8 C 0.3254(3) 0.4742(3) 0.0852(3) 0.0441(7) Uani 1 1 d . . . . .
H8a H 0.321625 0.534250 0.008160 0.066 Uiso 1 1 calc GR . . . .
H8b H 0.290319 0.527554 0.133743 0.066 Uiso 1 1 calc GR . . . .
H8c H 0.269178 0.427477 0.087660 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.6244(4) 0.0138(4) 0.5385(3) 0.0543(10) Uani 1 1 d . . . . .
H11 H 0.630132 -0.060873 0.602986 0.065 Uiso 1 1 calc R . . . .
C12 C 0.5387(4) 0.1470(4) 0.5173(3) 0.0556(9) Uani 1 1 d . . . . .
H12 H 0.472742 0.182891 0.564342 0.067 Uiso 1 1 calc R . . . .
C13 C 0.5660(3) 0.2197(4) 0.4146(3) 0.0465(8) Uani 1 1 d . . . . .
H13 H 0.520762 0.315119 0.379051 0.056 Uiso 1 1 calc R . . . .
C21 C 1.0475(3) -0.1787(3) 0.4605(3) 0.0440(7) Uani 1 1 d . . . . .
H21 H 1.070189 -0.261878 0.521104 0.053 Uiso 1 1 calc R . . . .
C22 C 1.1336(3) -0.1211(3) 0.4164(3) 0.0438(7) Uani 1 1 d . . . . .
H22 H 1.227278 -0.155113 0.439640 0.053 Uiso 1 1 calc R . . . .
C23 C 1.0550(3) -0.0015(3) 0.3299(3) 0.0362(6) Uani 1 1 d . . . . .
H23 H 1.087731 0.060992 0.283815 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6653(3) 0.0958(3) 0.0282(2) 0.0361(6) Uani 1 1 d . . . . .
H31a H 0.579310 0.176175 0.025178 0.043 Uiso 1 1 calc R . . . .
H31b H 0.654193 0.062998 -0.029636 0.043 Uiso 1 1 calc R . . . .
C32 C 0.7824(3) 0.1363(3) 0.0022(2) 0.0344(6) Uani 1 1 d . . . . .
C33 C 0.8341(3) 0.1460(3) -0.1012(3) 0.0413(7) Uani 1 1 d . . . . .
H33 H 0.799181 0.124083 -0.152667 0.050 Uiso 1 1 calc R . . . .
C34 C 0.9371(3) 0.1879(3) -0.1297(3) 0.0422(7) Uani 1 1 d . . . . .
H34 H 0.971275 0.198019 -0.201477 0.051 Uiso 1 1 calc R . . . .
C35 C 0.9887(3) 0.2146(3) -0.0518(3) 0.0412(7) Uani 1 1 d . . . . .
H35 H 1.060467 0.241850 -0.068383 0.049 Uiso 1 1 calc R . . . .
C36 C 0.9344(3) 0.2011(3) 0.0506(3) 0.0376(6) Uani 1 1 d . . . . .
H36 H 0.971477 0.218344 0.104272 0.045 Uiso 1 1 calc R . . . .
F1 F 0.2339(3) 0.4801(2) 0.50844(17) 0.0650(6) Uani 1 1 d . . . . .
F2 F 0.1828(3) 0.3731(2) 0.4145(2) 0.0771(7) Uani 1 1 d . . . . .
F3 F 0.2717(2) 0.5199(2) 0.32496(18) 0.0645(6) Uani 1 1 d . . . . .
F4 F 0.0555(2) 0.5969(2) 0.3767(2) 0.0654(6) Uani 1 1 d . . . . .
B1 B 0.1853(4) 0.4923(4) 0.4065(3) 0.0485(9) Uani 1 1 d . . . . .
F5 F 0.3927(2) 0.1457(2) 0.2086(2) 0.0649(6) Uani 1 1 d . . . . .
F6 F 0.2978(3) 0.0269(3) 0.1712(3) 0.0826(8) Uani 1 1 d . . . . .
F7 F 0.2899(4) 0.2205(4) 0.0385(2) 0.1075(12) Uani 1 1 d . . . . .
F8 F 0.1641(2) 0.2293(2) 0.1877(2) 0.0655(6) Uani 1 1 d . . . . .
B2 B 0.2870(5) 0.1558(5) 0.1510(4) 0.0538(10) Uani 1 1 d . . . . .
N1s N 0.5390(3) 0.6083(3) 0.1489(3) 0.0603(8) Uani 1 1 d . . . . .
C1s C 0.5063(4) 0.6283(4) 0.2290(3) 0.0512(8) Uani 1 1 d . . . . .
C2s C 0.4621(5) 0.6570(5) 0.3298(4) 0.0695(11) Uani 1 1 d . . . . .
H2sa H 0.432323 0.753343 0.314396 0.104 Uiso 1 1 calc GR . . . .
H2sb H 0.538294 0.603218 0.388166 0.104 Uiso 1 1 calc GR . . . .
H2sc H 0.385756 0.634075 0.355284 0.104 Uiso 1 1 calc GR . . . .


_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 N2 1.927(2) . ?
Fe1 N3 1.954(2) . ?
Fe1 N4 1.941(3) . ?
Fe1 N12 1.982(3) . ?
Fe1 N22 2.003(2) . ?
Fe1 N31 2.033(2) . ?
N1 C1 1.356(4) . ?
N1 C31 1.449(4) . ?
N2 N1 1.334(3) . ?
N2 C3 1.332(4) . ?
N3 C5 1.137(4) . ?
N4 C7 1.132(4) . ?
N11 N12 1.357(4) . ?
N11 C4 1.466(4) . ?
N11 C11 1.358(4) . ?
N12 C13 1.339(4) . ?
N21 N22 1.365(3) . ?
N21 C4 1.454(4) . ?
N21 C21 1.333(4) . ?
N22 C23 1.325(4) . ?
N31 C32 1.358(4) . ?
N31 C36 1.347(4) . ?
C1 H1 0.9500 . ?
C2 C1 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C2 1.393(4) . ?
C4 C3 1.498(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.461(4) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.463(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.365(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.362(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9500 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.522(4) . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9500 . ?
F1 B1 1.391(5) . ?
F2 B1 1.384(4) . ?
F3 B1 1.394(5) . ?
F4 B1 1.377(5) . ?
F5 B2 1.363(5) . ?
F6 B2 1.398(5) . ?
F7 B2 1.376(5) . ?
F8 B2 1.391(5) . ?
N1s C1s 1.131(5) . ?
C1s C2s 1.444(6) . ?
C2s H2sa 0.9800 . ?
C2s H2sb 0.9800 . ?
C2s H2sc 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
N2 Fe1 N3 175.19(10) . . ?
N2 Fe1 N4 94.43(10) . . ?
N2 Fe1 N12 86.19(10) . . ?
N2 Fe1 N22 86.19(9) . . ?
N2 Fe1 N31 86.86(10) . . ?
N3 Fe1 N12 94.01(10) . . ?
N3 Fe1 N22 89.03(10) . . ?
N3 Fe1 N31 93.12(10) . . ?
N4 Fe1 N3 90.38(10) . . ?
N4 Fe1 N12 87.86(11) . . ?
N4 Fe1 N22 174.33(10) . . ?
N4 Fe1 N31 90.29(10) . . ?
N12 Fe1 N22 86.55(10) . . ?
N12 Fe1 N31 172.65(10) . . ?
N22 Fe1 N31 95.37(10) . . ?
N2 N1 C1 110.6(2) . . ?
N2 N1 C31 118.4(2) . . ?
C1 N1 C31 131.0(2) . . ?
N1 N2 Fe1 128.71(18) . . ?
C3 N2 Fe1 123.94(19) . . ?
C3 N2 N1 106.8(2) . . ?
C5 N3 Fe1 175.1(3) . . ?
C7 N4 Fe1 171.7(3) . . ?
N12 N11 C4 118.5(2) . . ?
N12 N11 C11 111.2(3) . . ?
C11 N11 C4 129.9(3) . . ?
N11 N12 Fe1 119.08(19) . . ?
C13 N12 Fe1 135.1(2) . . ?
C13 N12 N11 105.6(3) . . ?
N22 N21 C4 118.6(2) . . ?
C21 N21 N22 111.1(2) . . ?
C21 N21 C4 130.2(3) . . ?
N21 N22 Fe1 118.43(17) . . ?
C23 N22 Fe1 136.3(2) . . ?
C23 N22 N21 105.0(2) . . ?
C32 N31 Fe1 122.44(19) . . ?
C36 N31 Fe1 120.0(2) . . ?
C36 N31 C32 117.5(2) . . ?
N1 C1 H1 126.3 . . ?
N1 C1 C2 107.5(2) . . ?
C2 C1 H1 126.3 . . ?
C1 C2 H2 127.7 . . ?
C1 C2 C3 104.7(2) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.5(3) . . ?
N2 C3 C4 115.1(2) . . ?
C2 C3 C4 134.1(3) . . ?
N11 C4 C3 110.3(2) . . ?
N11 C4 H4 110.1 . . ?
N21 C4 N11 107.6(2) . . ?
N21 C4 C3 108.7(2) . . ?
N21 C4 H4 110.1 . . ?
C3 C4 H4 110.1 . . ?
N3 C5 C6 178.6(4) . . ?
C5 C6 H6a 109.5 . . ?
C5 C6 H6b 109.5 . . ?
C5 C6 H6c 109.5 . . ?
H6a C6 H6b 109.5 . . ?
H6a C6 H6c 109.5 . . ?
H6b C6 H6c 109.5 . . ?
N4 C7 C8 178.7(3) . . ?
C7 C8 H8a 109.5 . . ?
C7 C8 H8b 109.5 . . ?
C7 C8 H8c 109.5 . . ?
H8a C8 H8b 109.5 . . ?
H8a C8 H8c 109.5 . . ?
H8b C8 H8c 109.5 . . ?
N11 C11 H11 127.0 . . ?
N11 C11 C12 106.1(3) . . ?
C12 C11 H11 127.0 . . ?
C11 C12 H12 126.5 . . ?
C11 C12 C13 107.1(3) . . ?
C13 C12 H12 126.5 . . ?
N12 C13 C12 110.0(3) . . ?
N12 C13 H13 125.0 . . ?
C12 C13 H13 125.0 . . ?
N21 C21 H21 126.2 . . ?
N21 C21 C22 107.7(3) . . ?
C22 C21 H21 126.2 . . ?
C21 C22 H22 127.4 . . ?
C21 C22 C23 105.3(3) . . ?
C23 C22 H22 127.4 . . ?
N22 C23 C22 110.9(3) . . ?
N22 C23 H23 124.5 . . ?
C22 C23 H23 124.5 . . ?
N1 C31 H31a 109.2 . . ?
N1 C31 H31b 109.2 . . ?
N1 C31 C32 112.2(2) . . ?
H31a C31 H31b 107.9 . . ?
C32 C31 H31a 109.2 . . ?
C32 C31 H31b 109.2 . . ?
N31 C32 C31 120.1(2) . . ?
N31 C32 C33 121.7(3) . . ?
C33 C32 C31 118.2(3) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(3) . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 123.4(3) . . ?
N31 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
F1 B1 F3 109.2(3) . . ?
F2 B1 F1 110.3(3) . . ?
F2 B1 F3 108.8(3) . . ?
F4 B1 F1 109.3(3) . . ?
F4 B1 F2 109.9(3) . . ?
F4 B1 F3 109.3(3) . . ?
F5 B2 F6 109.8(4) . . ?
F5 B2 F7 109.3(3) . . ?
F5 B2 F8 109.1(3) . . ?
F7 B2 F6 110.3(3) . . ?
F7 B2 F8 109.8(4) . . ?
F8 B2 F6 108.5(3) . . ?
N1s C1s C2s 178.7(4) . . ?
C1s C2s H2sa 109.5 . . ?
C1s C2s H2sb 109.5 . . ?
C1s C2s H2sc 109.5 . . ?
H2sa C2s H2sb 109.5 . . ?
H2sa C2s H2sc 109.5 . . ?
H2sb C2s H2sc 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N1 C1 172.55(19) . . . . ?
Fe1 N2 N1 C31 -4.5(4) . . . . ?
Fe1 N2 C3 C2 -172.8(2) . . . . ?
Fe1 N2 C3 C4 1.8(4) . . . . ?
Fe1 N12 C13 C12 175.1(2) . . . . ?
Fe1 N22 C23 C22 174.7(2) . . . . ?
Fe1 N31 C32 C31 -0.4(3) . . . . ?
Fe1 N31 C32 C33 178.2(2) . . . . ?
Fe1 N31 C36 C35 -177.1(2) . . . . ?
N1 N2 C3 C2 -0.5(3) . . . . ?
N1 N2 C3 C4 174.2(2) . . . . ?
N1 C31 C32 N31 -48.6(4) . . . . ?
N1 C31 C32 C33 132.8(3) . . . . ?
N2 N1 C1 C2 -0.6(3) . . . . ?
N2 N1 C31 C32 51.8(3) . . . . ?
N2 C3 C2 C1 0.1(3) . . . . ?
N11 N12 C13 C12 0.6(3) . . . . ?
N11 C4 C3 N2 56.9(3) . . . . ?
N11 C4 C3 C2 -130.1(3) . . . . ?
N11 C11 C12 C13 -0.2(4) . . . . ?
N12 N11 C4 N21 62.4(3) . . . . ?
N12 N11 C4 C3 -56.1(3) . . . . ?
N12 N11 C11 C12 0.6(3) . . . . ?
N21 N22 C23 C22 0.8(3) . . . . ?
N21 C4 C3 N2 -60.9(3) . . . . ?
N21 C4 C3 C2 112.2(4) . . . . ?
N21 C21 C22 C23 -0.1(4) . . . . ?
N22 N21 C4 N11 -60.7(3) . . . . ?
N22 N21 C4 C3 58.8(3) . . . . ?
N22 N21 C21 C22 0.7(4) . . . . ?
N31 C32 C33 C34 -1.1(4) . . . . ?
C1 N1 C31 C32 -124.6(3) . . . . ?
C3 N2 N1 C1 0.7(3) . . . . ?
C3 N2 N1 C31 -176.4(2) . . . . ?
C3 C2 C1 N1 0.3(3) . . . . ?
C4 N11 N12 Fe1 -2.7(3) . . . . ?
C4 N11 N12 C13 172.9(2) . . . . ?
C4 N11 C11 C12 -172.1(3) . . . . ?
C4 N21 N22 Fe1 0.6(3) . . . . ?
C4 N21 N22 C23 175.7(3) . . . . ?
C4 N21 C21 C22 -175.5(3) . . . . ?
C4 C3 C2 C1 -173.2(3) . . . . ?
C11 N11 N12 Fe1 -176.3(2) . . . . ?
C11 N11 N12 C13 -0.8(3) . . . . ?
C11 N11 C4 N21 -125.4(3) . . . . ?
C11 N11 C4 C3 116.2(3) . . . . ?
C11 C12 C13 N12 -0.2(4) . . . . ?
C21 N21 N22 Fe1 -176.1(2) . . . . ?
C21 N21 N22 C23 -0.9(3) . . . . ?
C21 N21 C4 N11 115.3(3) . . . . ?
C21 N21 C4 C3 -125.3(3) . . . . ?
C21 C22 C23 N22 -0.5(4) . . . . ?
C31 N1 C1 C2 176.0(3) . . . . ?
C31 C32 C33 C34 177.4(3) . . . . ?
C32 N31 C36 C35 2.0(4) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C35 C36 N31 -0.9(4) . . . . ?
C36 N31 C32 C31 -179.5(2) . . . . ?
C36 N31 C32 C33 -1.0(4) . . . . ?

_olex2_date_sample_submission    2018-09-18
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.163
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# 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_2_0p3ACN_0p3Et2O
_database_code_depnum_ccdc_archive 'CCDC 1938220'
loop_
_audit_author_name
_audit_author_address
'Sergey V Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H29 Fe N9, 0.33(C4 H10 O), 0.34(C2 H3 N), 2(B F4)'
_chemical_formula_sum            'C25.98 H33.28 B2 F8 Fe N9.34 O0.33'
_chemical_formula_weight         711.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H29 B2 F8 Fe N9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.1371(3)
_cell_length_b                   12.73175(16)
_cell_length_c                   25.9506(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.4179(15)
_cell_angle_gamma                90
_cell_volume                     6381.93(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6450
_cell_measurement_theta_min      4.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2921
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -17 0.0281
-2 0 17 0.0241
-12 0 -3 0.0666
0 8 0 0.2732
0 -8 0 0.2732
-12 0 11 0.0458
12 0 -11 0.0458
6 0 12 0.0342

_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.052
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
1.9996 0.0138 -16.9865 -0.2997 0.9703 0.0696
-1.9996 -0.0138 16.9865 0.2997 -0.9703 -0.0696
-12.0007 0.0076 -2.9925 0.8365 0.5898 -0.0530
0.0162 8.0119 0.0018 -0.0920 0.0420 -0.9640
-0.0162 -8.0119 -0.0018 0.0920 -0.0420 0.9640
-12.0002 -0.0045 10.9957 0.9648 -0.2651 -0.1016
12.0002 0.0045 -10.9957 -0.9648 0.2651 0.1016
6.0007 -0.0128 11.9874 -0.3221 -0.9361 -0.0100

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60864
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        70.688
_diffrn_reflns_theta_max         70.688
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00    7.50    --  -42.46  57.00  90.00  102
  2  ω   -117.00 -18.00   1.00    7.50    --  -42.46 -37.00 -60.00   99
  3  ω   -115.00 -14.00   1.00    7.50    --  -42.46 -57.00-120.00  101
  4  ω     74.00 173.00   1.00   30.00    --  100.00  45.00-150.00   99
  5  ω     27.00 121.00   1.00   30.00    --  100.00-125.00  30.00   94
  6  ω     28.00 129.00   1.00   30.00    --  100.00 -61.00 -90.00  101
  7  ω     94.00 173.00   1.00   30.00    --  100.00 125.00-150.00   79
  8  ω     17.00 109.00   1.00   30.00    --  100.00 -94.00  60.00   92
  9  ω     18.00 153.00   1.00   30.00    --  100.00 -15.00-150.00  135
 10  ω   -115.00 -65.00   1.00    7.50    --  -42.46-138.00  68.00   50
 11  ω   -119.00 -10.00   1.00    7.50    --  -42.46 -77.00  90.00  109
 12  ω     23.00  98.00   1.00    7.50    --   42.46-125.00 -60.00   75
 13  ω     24.00 133.00   1.00   30.00    --  100.00 -77.00 150.00  109
 14  ω     71.00 172.00   1.00   30.00    --  100.00  61.00 -60.00  101
 15  ω     71.00 127.00   1.00   30.00    --  100.00  61.00  60.00   56
 16  ω     71.00 172.00   1.00   30.00    --  100.00  61.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0719985000
_diffrn_orient_matrix_UB_12      -0.0113351000
_diffrn_orient_matrix_UB_13      0.0091613000
_diffrn_orient_matrix_UB_21      -0.0339071000
_diffrn_orient_matrix_UB_22      0.0053256000
_diffrn_orient_matrix_UB_23      -0.0611083000
_diffrn_orient_matrix_UB_31      0.0052303000
_diffrn_orient_matrix_UB_32      -0.1203298000
_diffrn_orient_matrix_UB_33      -0.0035785000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11351
_reflns_number_total             12132
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+4.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2S, C7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(O1S)=Sof(C3S)=Sof(H3SB)=Sof(H3SA)=Sof(C4S)=Sof(H4SA)=Sof(H4SC)=Sof(H4SB)=
 Sof(C5S)=Sof(H5SB)=Sof(H5SA)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=FVAR(1)
 Sof(N1S)=Sof(C1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(2)
 Sof(N2S)=Sof(C7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15A(H15C,H15D), C3S(H3SB,H3SA), C5S(H5SB,H5SA)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C17(H17), C18(H18), C19(H19), C20(H20),
 C3A(H3A), C4A(H4A), C6A(H6A), C9A(H9A), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C11A(H11D,H11E,H11F),
 C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C22A(H22D,
 H22E,H22F), C24A(H24D,H24E,H24F), C4S(H4SA,H4SC,H4SB), C6S(H6SA,H6SB,H6SC),
 C8S(H8SA,H8SB,H8SC), C2S(H2SA,H2SB,H2SC)
;
_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 0.62788(2) 0.60339(2) 0.68325(2) 0.01603(7) Uani 1 1 d . . . . .
N1 N 0.75679(7) 0.75151(12) 0.71243(6) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.68882(7) 0.73747(11) 0.68875(6) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.56829(8) 0.46266(12) 0.67254(7) 0.0244(3) Uani 1 1 d . . . . .
N4 N 0.64374(8) 0.59109(12) 0.77074(6) 0.0224(3) Uani 1 1 d . . . . .
N11 N 0.54444(7) 0.80678(12) 0.65438(6) 0.0198(3) Uani 1 1 d . . . . .
N12 N 0.54458(7) 0.71401(12) 0.68142(6) 0.0199(3) Uani 1 1 d . . . . .
N21 N 0.58543(8) 0.74383(12) 0.58247(6) 0.0203(3) Uani 1 1 d . . . . .
N22 N 0.59924(8) 0.63998(11) 0.59638(6) 0.0203(3) Uani 1 1 d . . . . .
N31 N 0.73018(7) 0.52211(12) 0.69524(6) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.77800(9) 0.84552(14) 0.69965(8) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.823574 0.873149 0.711996 0.027 Uiso 1 1 calc R . . . .
C2 C 0.72157(9) 0.89463(14) 0.66535(8) 0.0217(4) Uani 1 1 d . . . . .
H2 H 0.720000 0.962001 0.649319 0.026 Uiso 1 1 calc R . . . .
C3 C 0.66741(9) 0.82347(13) 0.65946(7) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.59439(9) 0.82384(14) 0.62417(7) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.584898 0.894027 0.606300 0.022 Uiso 1 1 calc R . . . .
C5 C 0.53268(10) 0.39314(15) 0.67200(8) 0.0262(4) Uani 1 1 d . . . . .
C6 C 0.48594(11) 0.30541(17) 0.67075(11) 0.0367(5) Uani 1 1 d . . . . .
H6a H 0.491843 0.253083 0.644698 0.055 Uiso 1 1 calc GR . . . .
H6b H 0.438033 0.330732 0.660236 0.055 Uiso 1 1 calc GR . . . .
H6c H 0.496475 0.273321 0.706480 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.64099(9) 0.58527(15) 0.81380(8) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.63774(12) 0.5777(2) 0.86901(9) 0.0378(5) Uani 1 1 d . . . . .
H8a H 0.600194 0.622302 0.873654 0.057 Uiso 1 1 calc GR . . . .
H8b H 0.681802 0.600985 0.893489 0.057 Uiso 1 1 calc GR . . . .
H8c H 0.629017 0.504608 0.877058 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.48123(12) 0.97725(17) 0.63356(11) 0.0395(5) Uani 1 1 d . . . . .
H10a H 0.523229 1.019768 0.646449 0.059 Uiso 1 1 calc GR . . . .
H10b H 0.442768 1.011834 0.642981 0.059 Uiso 1 1 calc GR . . . .
H10c H 0.469899 0.969719 0.594449 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.49305(10) 0.87155(15) 0.65908(8) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.45924(10) 0.81893(16) 0.69038(9) 0.0299(4) Uani 1 1 d . . . . .
H12 H 0.420808 0.843831 0.701246 0.036 Uiso 1 1 calc R . . . .
C13 C 0.49207(9) 0.72180(15) 0.70324(8) 0.0232(4) Uani 1 1 d . . . . .
C14 C 0.47360(10) 0.63624(16) 0.73570(9) 0.0301(4) Uani 1 1 d . . . . .
H14a H 0.501245 0.573674 0.733985 0.045 Uiso 1 1 calc GR . . . .
H14b H 0.424306 0.619479 0.721385 0.045 Uiso 1 1 calc GR . . . .
H14c H 0.483078 0.659176 0.773133 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.54907(13) 0.86196(17) 0.50206(9) 0.0362(5) Uani 1 1 d . . . . .
H20a H 0.506873 0.888988 0.509050 0.054 Uiso 1 1 calc GR . . . .
H20b H 0.541507 0.854515 0.463238 0.054 Uiso 1 1 calc GR . . . .
H20c H 0.587301 0.911000 0.516562 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.56660(11) 0.75756(16) 0.52842(8) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.56844(13) 0.65993(17) 0.50675(8) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.557911 0.643267 0.469628 0.045 Uiso 1 1 calc R . . . .
C23 C 0.58875(11) 0.58944(15) 0.54964(8) 0.0276(4) Uani 1 1 d . . . . .
C24 C 0.60087(13) 0.47417(16) 0.54719(9) 0.0364(5) Uani 1 1 d . . . . .
H24a H 0.649180 0.461571 0.548046 0.055 Uiso 1 1 calc GR . . . .
H24b H 0.570188 0.445554 0.513864 0.055 Uiso 1 1 calc GR . . . .
H24c H 0.591204 0.439667 0.578054 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.79458(9) 0.67023(15) 0.74846(7) 0.0216(4) Uani 1 1 d . . . . .
H31a H 0.775284 0.664340 0.779451 0.026 Uiso 1 1 calc R . . . .
H31b H 0.843580 0.692052 0.762427 0.026 Uiso 1 1 calc R . . . .
C32 C 0.79193(9) 0.56358(14) 0.72251(7) 0.0196(3) Uani 1 1 d . . . . .
C33 C 0.85324(10) 0.50780(16) 0.73058(8) 0.0255(4) Uani 1 1 d . . . . .
H33 H 0.895861 0.538779 0.750060 0.031 Uiso 1 1 calc R . . . .
C34 C 0.85240(10) 0.40733(16) 0.71033(9) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.894023 0.368290 0.715795 0.035 Uiso 1 1 calc R . . . .
C35 C 0.78945(10) 0.36493(15) 0.68188(8) 0.0264(4) Uani 1 1 d . . . . .
H35 H 0.786989 0.296306 0.667086 0.032 Uiso 1 1 calc R . . . .
C36 C 0.73022(10) 0.42433(14) 0.67542(7) 0.0226(4) Uani 1 1 d . . . . .
H36 H 0.687187 0.394585 0.655930 0.027 Uiso 1 1 calc R . . . .
Fe1A Fe 0.21861(2) 0.63100(2) 0.64612(2) 0.01845(7) Uani 1 1 d . . . . .
N1a N 0.27762(7) 0.78411(12) 0.74174(6) 0.0185(3) Uani 1 1 d . . . . .
N2a N 0.24747(8) 0.77035(12) 0.68901(6) 0.0192(3) Uani 1 1 d . . . . .
N3a N 0.19758(9) 0.48759(13) 0.60249(7) 0.0287(4) Uani 1 1 d . . . . .
N4a N 0.13416(8) 0.59546(12) 0.68091(7) 0.0244(3) Uani 1 1 d . . . . .
N11a N 0.16907(8) 0.83081(12) 0.58036(6) 0.0244(3) Uani 1 1 d . . . . .
N12a N 0.14672(8) 0.73167(12) 0.58833(6) 0.0239(3) Uani 1 1 d . . . . .
N21a N 0.28664(8) 0.78908(12) 0.58655(6) 0.0233(3) Uani 1 1 d . . . . .
N22a N 0.29547(8) 0.68683(12) 0.60466(7) 0.0245(3) Uani 1 1 d . . . . .
N31a N 0.29097(7) 0.55765(11) 0.72006(6) 0.0188(3) Uani 1 1 d . . . . .
C1a C 0.30817(9) 0.87848(14) 0.75153(7) 0.0195(3) Uani 1 1 d . . . . .
H1a H 0.332259 0.905762 0.785786 0.023 Uiso 1 1 calc R . . . .
C2a C 0.29830(9) 0.92879(14) 0.70284(7) 0.0193(3) Uani 1 1 d . . . . .
H2a H 0.313796 0.996759 0.696480 0.023 Uiso 1 1 calc R . . . .
C3a C 0.26050(9) 0.85751(14) 0.66512(7) 0.0191(3) Uani 1 1 d . . . . .
C4a C 0.24082(9) 0.85915(14) 0.60505(7) 0.0218(4) Uani 1 1 d . . . . .
H4a H 0.248033 0.932114 0.593412 0.026 Uiso 1 1 calc R . . . .
C5a C 0.17874(10) 0.41238(16) 0.57946(8) 0.0276(4) Uani 1 1 d . . . . .
C6a C 0.15400(12) 0.31630(17) 0.55008(9) 0.0363(5) Uani 1 1 d . . . . .
H6aa H 0.150974 0.326334 0.512044 0.054 Uiso 1 1 calc GR . . . .
H6ab H 0.108119 0.298876 0.553675 0.054 Uiso 1 1 calc GR . . . .
H6ac H 0.186238 0.258895 0.564715 0.054 Uiso 1 1 calc GR . . . .
C7a C 0.08553(10) 0.57092(15) 0.69181(8) 0.0263(4) Uani 1 1 d . . . . .
C8a C 0.02447(11) 0.53601(19) 0.70622(11) 0.0410(6) Uani 1 1 d . . . . .
H8aa H -0.016902 0.567416 0.681643 0.062 Uiso 1 1 calc GR . . . .
H8ab H 0.027942 0.557775 0.743117 0.062 Uiso 1 1 calc GR . . . .
H8ac H 0.021170 0.459298 0.703640 0.062 Uiso 1 1 calc GR . . . .
C10a C 0.12886(13) 0.99569(18) 0.52752(10) 0.0436(6) Uani 1 1 d . . . . .
H10d H 0.136777 1.042834 0.558520 0.065 Uiso 1 1 calc GR . . . .
H10e H 0.087375 1.018174 0.499680 0.065 Uiso 1 1 calc GR . . . .
H10f H 0.168934 0.997958 0.513178 0.065 Uiso 1 1 calc GR . . . .
C11a C 0.11892(11) 0.88613(16) 0.54455(8) 0.0317(5) Uani 1 1 d . . . . .
C12a C 0.06273(11) 0.82157(18) 0.52965(9) 0.0362(5) Uani 1 1 d . . . . .
H12a H 0.019217 0.837799 0.505010 0.043 Uiso 1 1 calc R . . . .
C13a C 0.08116(10) 0.72668(16) 0.55750(8) 0.0296(4) Uani 1 1 d . . . . .
C14a C 0.03736(11) 0.63150(18) 0.55476(10) 0.0371(5) Uani 1 1 d . . . . .
H14d H 0.066413 0.572495 0.572103 0.056 Uiso 1 1 calc GR . . . .
H14e H 0.014778 0.614092 0.517083 0.056 Uiso 1 1 calc GR . . . .
H14f H 0.002051 0.645248 0.573280 0.056 Uiso 1 1 calc GR . . . .
C20a C 0.32352(14) 0.91473(17) 0.52590(10) 0.0395(5) Uani 1 1 d . . . . .
H20d H 0.277744 0.924123 0.500245 0.059 Uiso 1 1 calc GR . . . .
H20e H 0.359037 0.916738 0.506741 0.059 Uiso 1 1 calc GR . . . .
H20f H 0.332004 0.971242 0.552611 0.059 Uiso 1 1 calc GR . . . .
C21a C 0.32622(12) 0.81141(16) 0.55344(8) 0.0305(4) Uani 1 1 d . . . . .
C22a C 0.36282(13) 0.72167(17) 0.55067(10) 0.0374(5) Uani 1 1 d . . . . .
H22a H 0.395637 0.712345 0.530988 0.045 Uiso 1 1 calc R . . . .
C23a C 0.34236(12) 0.64667(16) 0.58246(9) 0.0316(4) Uani 1 1 d . . . . .
C24a C 0.36587(14) 0.53535(18) 0.59184(11) 0.0431(6) Uani 1 1 d . . . . .
H24d H 0.366082 0.514157 0.628190 0.065 Uiso 1 1 calc GR . . . .
H24e H 0.412713 0.528885 0.587959 0.065 Uiso 1 1 calc GR . . . .
H24f H 0.334258 0.489917 0.565529 0.065 Uiso 1 1 calc GR . . . .
C31a C 0.27337(9) 0.70023(14) 0.77871(7) 0.0202(4) Uani 1 1 d . . . . .
H31c H 0.224058 0.684164 0.774657 0.024 Uiso 1 1 calc R . . . .
H31d H 0.294295 0.724659 0.815995 0.024 Uiso 1 1 calc R . . . .
C32a C 0.30962(9) 0.60115(14) 0.76950(7) 0.0194(4) Uani 1 1 d . . . . .
C33a C 0.35761(9) 0.55479(15) 0.81267(8) 0.0236(4) Uani 1 1 d . . . . .
H33a H 0.370690 0.588692 0.846662 0.028 Uiso 1 1 calc R . . . .
C34a C 0.38634(9) 0.45868(16) 0.80586(8) 0.0270(4) Uani 1 1 d . . . . .
H34a H 0.419208 0.425658 0.834957 0.032 Uiso 1 1 calc R . . . .
C35a C 0.36610(9) 0.41206(15) 0.75585(8) 0.0256(4) Uani 1 1 d . . . . .
H35a H 0.384045 0.345464 0.750083 0.031 Uiso 1 1 calc R . . . .
C36a C 0.31922(9) 0.46387(14) 0.71420(8) 0.0221(4) Uani 1 1 d . . . . .
H36a H 0.306276 0.431751 0.679757 0.026 Uiso 1 1 calc R . . . .
F1 F 0.39018(7) 0.94150(10) 0.41719(6) 0.0448(3) Uani 1 1 d . . . . .
F2 F 0.39038(11) 0.77188(13) 0.43842(7) 0.0723(5) Uani 1 1 d . . . . .
F3 F 0.29673(7) 0.84260(11) 0.37808(6) 0.0432(3) Uani 1 1 d . . . . .
F4 F 0.39703(8) 0.8168(2) 0.35690(6) 0.0810(7) Uani 1 1 d . . . . .
B1 B 0.36864(13) 0.84220(19) 0.39735(9) 0.0292(5) Uani 1 1 d . . . . .
F5 F -0.08686(7) 0.72514(11) 0.69685(7) 0.0541(4) Uani 1 1 d . . . . .
F6 F -0.09162(11) 0.82774(15) 0.62460(7) 0.0732(5) Uani 1 1 d . . . . .
F7 F 0.01116(7) 0.76899(11) 0.67670(9) 0.0647(5) Uani 1 1 d . . . . .
F8 F -0.04852(8) 0.89302(11) 0.70792(6) 0.0482(4) Uani 1 1 d . . . . .
B2 B -0.05345(13) 0.8035(2) 0.67651(12) 0.0375(6) Uani 1 1 d . . . . .
F9 F 0.19215(6) 0.78239(9) 0.87322(5) 0.0343(3) Uani 1 1 d . . . . .
F10 F 0.23191(6) 0.61466(9) 0.88760(5) 0.0336(3) Uani 1 1 d . . . . .
F11 F 0.13513(7) 0.66381(10) 0.91039(5) 0.0388(3) Uani 1 1 d . . . . .
F12 F 0.13189(6) 0.64969(9) 0.82257(5) 0.0318(3) Uani 1 1 d . . . . .
B3 B 0.17267(11) 0.67799(17) 0.87404(9) 0.0240(4) Uani 1 1 d . . . . .
F13 F 0.00635(10) 0.36286(15) 0.58380(8) 0.0722(5) Uani 1 1 d . . . . .
F14 F 0.08178(8) 0.29817(13) 0.65801(8) 0.0694(5) Uani 1 1 d . . . . .
F15 F 0.01542(10) 0.18777(14) 0.59903(7) 0.0727(5) Uani 1 1 d . . . . .
F16 F -0.03244(9) 0.29133(14) 0.64958(7) 0.0640(4) Uani 1 1 d . . . . .
B4 B 0.01784(14) 0.2858(2) 0.62231(11) 0.0376(6) Uani 1 1 d . . . . .
O1S O 0.20559(16) 0.4714(3) 0.44998(15) 0.0700(12) Uani 0.654(5) 1 d . U P A 2
C3S C 0.1852(3) 0.3817(4) 0.4210(2) 0.0678(15) Uani 0.654(5) 1 d . U P A 2
H3Sa H 0.173274 0.399149 0.382328 0.081 Uiso 0.654(5) 1 calc R . P A 2
H3Sb H 0.142747 0.355064 0.428602 0.081 Uiso 0.654(5) 1 calc R . P A 2
C4S C 0.2402(7) 0.2928(9) 0.4328(6) 0.092(5) Uani 0.654(5) 1 d . U P A 2
H4Sa H 0.256829 0.280810 0.471689 0.137 Uiso 0.654(5) 1 calc GR . P A 2
H4Sb H 0.279162 0.313281 0.419378 0.137 Uiso 0.654(5) 1 calc GR . P A 2
H4Sc H 0.219376 0.228074 0.414931 0.137 Uiso 0.654(5) 1 calc GR . P A 2
C5S C 0.1545(2) 0.5509(4) 0.44297(19) 0.0538(11) Uani 0.654(5) 1 d . U P A 2
H5Sa H 0.119542 0.529540 0.461163 0.065 Uiso 0.654(5) 1 calc R . P A 2
H5Sb H 0.130721 0.559114 0.404206 0.065 Uiso 0.654(5) 1 calc R . P A 2
C6S C 0.1848(3) 0.6509(7) 0.4648(2) 0.0664(16) Uani 0.654(5) 1 d . U P A 2
H6Sa H 0.208597 0.642764 0.503090 0.100 Uiso 0.654(5) 1 calc GR . P A 2
H6Sb H 0.148141 0.703641 0.460065 0.100 Uiso 0.654(5) 1 calc GR . P A 2
H6Sc H 0.218051 0.673522 0.445785 0.100 Uiso 0.654(5) 1 calc GR . P A 2
N1S N 0.2435(5) 0.1112(7) 0.4597(3) 0.088(3) Uani 0.388(6) 1 d . U P C 1
C1S C 0.2411(4) 0.1956(6) 0.4467(4) 0.063(3) Uani 0.388(6) 1 d . U P C 1
C2S C 0.2329(9) 0.3116(14) 0.4280(5) 0.044(3) Uani 0.388(6) 1 d . U P C 1
H2Sa H 0.220371 0.354529 0.455247 0.066 Uiso 0.388(6) 1 calc GR . P C 1
H2Sb H 0.196373 0.316799 0.393936 0.066 Uiso 0.388(6) 1 calc GR . P C 1
H2Sc H 0.276648 0.336952 0.423160 0.066 Uiso 0.388(6) 1 calc GR . P C 1
N2S N 0.2186(5) 0.5150(7) 0.4837(4) 0.059(3) Uani 0.288(6) 1 d . U P B 1
C7S C 0.2013(8) 0.5924(10) 0.4691(5) 0.057(4) Uani 0.288(6) 1 d . U P B 1
C8S C 0.1846(7) 0.7082(9) 0.4521(5) 0.049(3) Uani 0.288(6) 1 d . U P B 1
H8Sa H 0.168144 0.744475 0.479433 0.073 Uiso 0.288(6) 1 calc GR . P B 1
H8Sb H 0.148581 0.710462 0.417588 0.073 Uiso 0.288(6) 1 calc GR . P B 1
H8Sc H 0.226467 0.742864 0.448432 0.073 Uiso 0.288(6) 1 calc GR . P B 1


_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 N2 2.0836(15) . ?
Fe1 N3 2.1305(16) . ?
Fe1 N4 2.2070(16) . ?
Fe1 N12 2.1805(15) . ?
Fe1 N22 2.2128(15) . ?
Fe1 N31 2.2471(15) . ?
N1 C1 1.343(2) . ?
N1 C31 1.457(2) . ?
N2 N1 1.344(2) . ?
N2 C3 1.333(2) . ?
N3 C5 1.137(3) . ?
N4 C7 1.137(3) . ?
N11 N12 1.373(2) . ?
N11 C4 1.456(2) . ?
N11 C11 1.356(2) . ?
N12 C13 1.337(2) . ?
N21 N22 1.378(2) . ?
N21 C4 1.460(2) . ?
N21 C21 1.357(2) . ?
N22 C23 1.336(2) . ?
N31 C32 1.352(2) . ?
N31 C36 1.347(2) . ?
C1 H1 0.9500 . ?
C2 C1 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C2 1.393(2) . ?
C4 C3 1.497(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.455(3) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.456(3) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 C10 1.489(3) . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.487(3) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 C20 1.491(3) . ?
C21 C22 1.369(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(3) . ?
C23 C24 1.492(3) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.510(3) . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
Fe1A N2a 2.0877(15) . ?
Fe1A N3a 2.1269(17) . ?
Fe1A N4a 2.1861(16) . ?
Fe1A N12a 2.1819(16) . ?
Fe1A N22a 2.2361(16) . ?
Fe1A N31a 2.2576(15) . ?
N1a C1a 1.341(2) . ?
N1a C31a 1.454(2) . ?
N2a N1a 1.342(2) . ?
N2a C3a 1.333(2) . ?
N3a C5a 1.136(3) . ?
N4a C7a 1.137(3) . ?
N11a N12a 1.375(2) . ?
N11a C4a 1.451(2) . ?
N11a C11a 1.360(3) . ?
N12a C13a 1.338(3) . ?
N21a N22a 1.378(2) . ?
N21a C4a 1.459(2) . ?
N21a C21a 1.357(3) . ?
N22a C23a 1.339(3) . ?
N31a C32a 1.350(2) . ?
N31a C36a 1.349(2) . ?
C1a H1a 0.9500 . ?
C2a C1a 1.380(3) . ?
C2a H2a 0.9500 . ?
C3a C2a 1.393(3) . ?
C4a C3a 1.496(3) . ?
C4a H4a 1.0000 . ?
C5a C6a 1.453(3) . ?
C6a H6aa 0.9800 . ?
C6a H6ab 0.9800 . ?
C6a H6ac 0.9800 . ?
C7a C8a 1.452(3) . ?
C8a H8aa 0.9800 . ?
C8a H8ab 0.9800 . ?
C8a H8ac 0.9800 . ?
C10a H10d 0.9800 . ?
C10a H10e 0.9800 . ?
C10a H10f 0.9800 . ?
C11a C10a 1.494(3) . ?
C11a C12a 1.363(3) . ?
C12a H12a 0.9500 . ?
C12a C13a 1.403(3) . ?
C13a C14a 1.489(3) . ?
C14a H14d 0.9800 . ?
C14a H14e 0.9800 . ?
C14a H14f 0.9800 . ?
C20a H20d 0.9800 . ?
C20a H20e 0.9800 . ?
C20a H20f 0.9800 . ?
C21a C20a 1.491(3) . ?
C21a C22a 1.372(3) . ?
C22a H22a 0.9500 . ?
C22a C23a 1.398(3) . ?
C23a C24a 1.492(3) . ?
C24a H24d 0.9800 . ?
C24a H24e 0.9800 . ?
C24a H24f 0.9800 . ?
C31a H31c 0.9900 . ?
C31a H31d 0.9900 . ?
C31a C32a 1.510(2) . ?
C32a C33a 1.388(3) . ?
C33a H33a 0.9500 . ?
C33a C34a 1.386(3) . ?
C34a H34a 0.9500 . ?
C34a C35a 1.380(3) . ?
C35a H35a 0.9500 . ?
C35a C36a 1.385(3) . ?
C36a H36a 0.9500 . ?
F1 B1 1.388(3) . ?
F2 B1 1.366(3) . ?
F3 B1 1.392(3) . ?
F4 B1 1.369(3) . ?
F5 B2 1.388(3) . ?
F6 B2 1.384(3) . ?
F7 B2 1.372(3) . ?
F8 B2 1.388(3) . ?
F9 B3 1.388(2) . ?
F10 B3 1.400(2) . ?
F11 B3 1.377(2) . ?
F12 B3 1.403(3) . ?
F13 B4 1.373(3) . ?
F14 B4 1.366(3) . ?
F15 B4 1.381(3) . ?
F16 B4 1.392(3) . ?
O1S C3S 1.365(6) . ?
O1S C5S 1.418(6) . ?
C3S H3Sa 0.9900 . ?
C3S H3Sb 0.9900 . ?
C3S C4S 1.552(12) . ?
C4S H4Sa 0.9800 . ?
C4S H4Sb 0.9800 . ?
C4S H4Sc 0.9800 . ?
C5S H5Sa 0.9900 . ?
C5S H5Sb 0.9900 . ?
C5S C6S 1.455(8) . ?
C6S H6Sa 0.9800 . ?
C6S H6Sb 0.9800 . ?
C6S H6Sc 0.9800 . ?
N1S C1S 1.123(11) . ?
C1S C2S 1.549(17) . ?
C2S H2Sa 0.9800 . ?
C2S H2Sb 0.9800 . ?
C2S H2Sc 0.9800 . ?
N2S C7S 1.079(14) . ?
C7S C8S 1.548(14) . ?
C8S H8Sa 0.9800 . ?
C8S H8Sb 0.9800 . ?
C8S H8Sc 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
N2 Fe1 N3 175.61(6) . . ?
N2 Fe1 N4 94.38(6) . . ?
N2 Fe1 N12 84.66(6) . . ?
N2 Fe1 N22 82.89(6) . . ?
N2 Fe1 N31 82.45(6) . . ?
N3 Fe1 N4 89.25(6) . . ?
N3 Fe1 N12 97.99(6) . . ?
N3 Fe1 N22 93.96(6) . . ?
N3 Fe1 N31 95.24(6) . . ?
N4 Fe1 N22 169.48(6) . . ?
N4 Fe1 N31 87.96(6) . . ?
N12 Fe1 N4 87.42(6) . . ?
N12 Fe1 N22 82.21(6) . . ?
N12 Fe1 N31 165.93(6) . . ?
N22 Fe1 N31 101.70(5) . . ?
N2 N1 C31 118.59(14) . . ?
C1 N1 N2 111.06(14) . . ?
C1 N1 C31 130.27(15) . . ?
N1 N2 Fe1 130.10(11) . . ?
C3 N2 Fe1 122.99(11) . . ?
C3 N2 N1 105.95(14) . . ?
C5 N3 Fe1 170.60(16) . . ?
C7 N4 Fe1 169.34(15) . . ?
N12 N11 C4 120.11(14) . . ?
C11 N11 N12 111.62(15) . . ?
C11 N11 C4 128.24(16) . . ?
N11 N12 Fe1 117.19(10) . . ?
C13 N12 Fe1 137.26(13) . . ?
C13 N12 N11 105.37(14) . . ?
N22 N21 C4 120.13(14) . . ?
C21 N21 N22 111.78(15) . . ?
C21 N21 C4 128.04(15) . . ?
N21 N22 Fe1 116.35(11) . . ?
C23 N22 Fe1 138.79(13) . . ?
C23 N22 N21 104.83(15) . . ?
C32 N31 Fe1 124.34(12) . . ?
C36 N31 Fe1 118.18(12) . . ?
C36 N31 C32 117.45(15) . . ?
N1 C1 H1 126.2 . . ?
N1 C1 C2 107.56(15) . . ?
C2 C1 H1 126.2 . . ?
C1 C2 H2 127.7 . . ?
C1 C2 C3 104.64(16) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.77(15) . . ?
N2 C3 C4 117.07(15) . . ?
C2 C3 C4 131.96(16) . . ?
N11 C4 N21 109.61(14) . . ?
N11 C4 C3 112.26(14) . . ?
N11 C4 H4 108.2 . . ?
N21 C4 C3 110.22(14) . . ?
N21 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
N3 C5 C6 178.9(2) . . ?
C5 C6 H6a 109.5 . . ?
C5 C6 H6b 109.5 . . ?
C5 C6 H6c 109.5 . . ?
H6a C6 H6b 109.5 . . ?
H6a C6 H6c 109.5 . . ?
H6b C6 H6c 109.5 . . ?
N4 C7 C8 179.8(2) . . ?
C7 C8 H8a 109.5 . . ?
C7 C8 H8b 109.5 . . ?
C7 C8 H8c 109.5 . . ?
H8a C8 H8b 109.5 . . ?
H8a C8 H8c 109.5 . . ?
H8b C8 H8c 109.5 . . ?
H10a C10 H10b 109.5 . . ?
H10a C10 H10c 109.5 . . ?
H10b C10 H10c 109.5 . . ?
C11 C10 H10a 109.5 . . ?
C11 C10 H10b 109.5 . . ?
C11 C10 H10c 109.5 . . ?
N11 C11 C10 122.68(18) . . ?
N11 C11 C12 105.98(17) . . ?
C12 C11 C10 131.34(18) . . ?
C11 C12 H12 126.5 . . ?
C11 C12 C13 107.04(16) . . ?
C13 C12 H12 126.5 . . ?
N12 C13 C12 109.99(17) . . ?
N12 C13 C14 122.68(17) . . ?
C12 C13 C14 127.32(17) . . ?
C13 C14 H14a 109.5 . . ?
C13 C14 H14b 109.5 . . ?
C13 C14 H14c 109.5 . . ?
H14a C14 H14b 109.5 . . ?
H14a C14 H14c 109.5 . . ?
H14b C14 H14c 109.5 . . ?
H20a C20 H20b 109.5 . . ?
H20a C20 H20c 109.5 . . ?
H20b C20 H20c 109.5 . . ?
C21 C20 H20a 109.5 . . ?
C21 C20 H20b 109.5 . . ?
C21 C20 H20c 109.5 . . ?
N21 C21 C20 123.36(18) . . ?
N21 C21 C22 106.00(17) . . ?
C22 C21 C20 130.63(18) . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 106.95(18) . . ?
C23 C22 H22 126.5 . . ?
N22 C23 C22 110.44(17) . . ?
N22 C23 C24 121.78(18) . . ?
C22 C23 C24 127.74(19) . . ?
C23 C24 H24a 109.5 . . ?
C23 C24 H24b 109.5 . . ?
C23 C24 H24c 109.5 . . ?
H24a C24 H24b 109.5 . . ?
H24a C24 H24c 109.5 . . ?
H24b C24 H24c 109.5 . . ?
N1 C31 H31a 108.8 . . ?
N1 C31 H31b 108.8 . . ?
N1 C31 C32 113.98(15) . . ?
H31a C31 H31b 107.7 . . ?
C32 C31 H31a 108.8 . . ?
C32 C31 H31b 108.8 . . ?
N31 C32 C31 119.73(15) . . ?
N31 C32 C33 121.76(17) . . ?
C33 C32 C31 118.37(16) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.12(18) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.37(17) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.71(18) . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 123.58(18) . . ?
N31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N2a Fe1A N3a 175.44(6) . . ?
N2a Fe1A N4a 95.02(6) . . ?
N2a Fe1A N12a 84.14(6) . . ?
N2a Fe1A N22a 81.96(6) . . ?
N2a Fe1A N31a 83.27(6) . . ?
N3a Fe1A N4a 88.92(7) . . ?
N3a Fe1A N12a 98.32(6) . . ?
N3a Fe1A N22a 94.44(6) . . ?
N3a Fe1A N31a 94.64(6) . . ?
N4a Fe1A N22a 171.69(6) . . ?
N4a Fe1A N31a 87.36(6) . . ?
N12a Fe1A N4a 87.88(6) . . ?
N12a Fe1A N22a 84.12(6) . . ?
N12a Fe1A N31a 166.10(6) . . ?
N22a Fe1A N31a 99.91(6) . . ?
N2a N1a C31a 118.86(14) . . ?
C1a N1a N2a 111.17(15) . . ?
C1a N1a C31a 129.97(15) . . ?
N1a N2a Fe1A 129.19(11) . . ?
C3a N2a Fe1A 121.43(12) . . ?
C3a N2a N1a 105.88(14) . . ?
C5a N3a Fe1A 172.11(17) . . ?
C7a N4a Fe1A 169.93(17) . . ?
N12a N11a C4a 119.29(15) . . ?
C11a N11a N12a 111.52(16) . . ?
C11a N11a C4a 128.87(17) . . ?
N11a N12a Fe1A 117.44(11) . . ?
C13a N12a Fe1A 137.22(14) . . ?
C13a N12a N11a 105.26(15) . . ?
N22a N21a C4a 119.87(15) . . ?
C21a N21a N22a 111.81(16) . . ?
C21a N21a C4a 128.28(16) . . ?
N21a N22a Fe1A 115.10(11) . . ?
C23a N22a Fe1A 138.93(14) . . ?
C23a N22a N21a 104.64(15) . . ?
C32a N31a Fe1A 125.28(12) . . ?
C36a N31a Fe1A 117.49(12) . . ?
C36a N31a C32a 117.21(16) . . ?
N1a C1a H1a 126.2 . . ?
N1a C1a C2a 107.63(16) . . ?
C2a C1a H1a 126.2 . . ?
C1a C2a H2a 127.8 . . ?
C1a C2a C3a 104.45(16) . . ?
C3a C2a H2a 127.8 . . ?
N2a C3a C2a 110.86(16) . . ?
N2a C3a C4a 117.85(16) . . ?
C2a C3a C4a 130.87(16) . . ?
N11a C4a N21a 110.25(15) . . ?
N11a C4a C3a 113.21(15) . . ?
N11a C4a H4a 108.0 . . ?
N21a C4a C3a 109.17(15) . . ?
N21a C4a H4a 108.0 . . ?
C3a C4a H4a 108.0 . . ?
N3a C5a C6a 179.5(2) . . ?
C5a C6a H6aa 109.5 . . ?
C5a C6a H6ab 109.5 . . ?
C5a C6a H6ac 109.5 . . ?
H6aa C6a H6ab 109.5 . . ?
H6aa C6a H6ac 109.5 . . ?
H6ab C6a H6ac 109.5 . . ?
N4a C7a C8a 178.0(2) . . ?
C7a C8a H8aa 109.5 . . ?
C7a C8a H8ab 109.5 . . ?
C7a C8a H8ac 109.5 . . ?
H8aa C8a H8ab 109.5 . . ?
H8aa C8a H8ac 109.5 . . ?
H8ab C8a H8ac 109.5 . . ?
H10d C10a H10e 109.5 . . ?
H10d C10a H10f 109.5 . . ?
H10e C10a H10f 109.5 . . ?
C11a C10a H10d 109.5 . . ?
C11a C10a H10e 109.5 . . ?
C11a C10a H10f 109.5 . . ?
N11a C11a C10a 123.4(2) . . ?
N11a C11a C12a 106.15(18) . . ?
C12a C11a C10a 130.5(2) . . ?
C11a C12a H12a 126.4 . . ?
C11a C12a C13a 107.19(18) . . ?
C13a C12a H12a 126.4 . . ?
N12a C13a C12a 109.87(18) . . ?
N12a C13a C14a 122.58(18) . . ?
C12a C13a C14a 127.56(19) . . ?
C13a C14a H14d 109.5 . . ?
C13a C14a H14e 109.5 . . ?
C13a C14a H14f 109.5 . . ?
H14d C14a H14e 109.5 . . ?
H14d C14a H14f 109.5 . . ?
H14e C14a H14f 109.5 . . ?
H20d C20a H20e 109.5 . . ?
H20d C20a H20f 109.5 . . ?
H20e C20a H20f 109.5 . . ?
C21a C20a H20d 109.5 . . ?
C21a C20a H20e 109.5 . . ?
C21a C20a H20f 109.5 . . ?
N21a C21a C20a 122.69(19) . . ?
N21a C21a C22a 106.20(18) . . ?
C22a C21a C20a 131.06(19) . . ?
C21a C22a H22a 126.7 . . ?
C21a C22a C23a 106.59(18) . . ?
C23a C22a H22a 126.7 . . ?
N22a C23a C22a 110.76(18) . . ?
N22a C23a C24a 121.50(18) . . ?
C22a C23a C24a 127.74(19) . . ?
C23a C24a H24d 109.5 . . ?
C23a C24a H24e 109.5 . . ?
C23a C24a H24f 109.5 . . ?
H24d C24a H24e 109.5 . . ?
H24d C24a H24f 109.5 . . ?
H24e C24a H24f 109.5 . . ?
N1a C31a H31c 109.0 . . ?
N1a C31a H31d 109.0 . . ?
N1a C31a C32a 112.83(14) . . ?
H31c C31a H31d 107.8 . . ?
C32a C31a H31c 109.0 . . ?
C32a C31a H31d 109.0 . . ?
N31a C32a C31a 118.44(15) . . ?
N31a C32a C33a 122.42(17) . . ?
C33a C32a C31a 119.03(17) . . ?
C32a C33a H33a 120.2 . . ?
C34a C33a C32a 119.55(18) . . ?
C34a C33a H33a 120.2 . . ?
C33a C34a H34a 120.8 . . ?
C35a C34a C33a 118.48(18) . . ?
C35a C34a H34a 120.8 . . ?
C34a C35a H35a 120.5 . . ?
C34a C35a C36a 118.96(18) . . ?
C36a C35a H35a 120.5 . . ?
N31a C36a C35a 123.34(18) . . ?
N31a C36a H36a 118.3 . . ?
C35a C36a H36a 118.3 . . ?
F1 B1 F3 108.33(18) . . ?
F2 B1 F1 108.07(18) . . ?
F2 B1 F3 110.8(2) . . ?
F2 B1 F4 109.4(2) . . ?
F4 B1 F1 110.2(2) . . ?
F4 B1 F3 110.05(18) . . ?
F6 B2 F5 109.6(2) . . ?
F6 B2 F8 108.5(2) . . ?
F7 B2 F5 109.2(2) . . ?
F7 B2 F6 109.9(2) . . ?
F7 B2 F8 110.52(19) . . ?
F8 B2 F5 109.2(2) . . ?
F9 B3 F10 109.33(16) . . ?
F9 B3 F12 108.86(17) . . ?
F10 B3 F12 108.62(16) . . ?
F11 B3 F9 110.38(17) . . ?
F11 B3 F10 110.24(17) . . ?
F11 B3 F12 109.36(16) . . ?
F13 B4 F15 110.5(2) . . ?
F13 B4 F16 109.7(2) . . ?
F14 B4 F13 110.1(2) . . ?
F14 B4 F15 108.1(2) . . ?
F14 B4 F16 109.3(2) . . ?
F15 B4 F16 109.1(2) . . ?
C3S O1S C5S 115.6(4) . . ?
O1S C3S H3Sa 108.6 . . ?
O1S C3S H3Sb 108.6 . . ?
O1S C3S C4S 114.5(7) . . ?
H3Sa C3S H3Sb 107.6 . . ?
C4S C3S H3Sa 108.6 . . ?
C4S C3S H3Sb 108.6 . . ?
C3S C4S H4Sa 109.5 . . ?
C3S C4S H4Sb 109.5 . . ?
C3S C4S H4Sc 109.5 . . ?
H4Sa C4S H4Sb 109.5 . . ?
H4Sa C4S H4Sc 109.5 . . ?
H4Sb C4S H4Sc 109.5 . . ?
O1S C5S H5Sa 109.3 . . ?
O1S C5S H5Sb 109.3 . . ?
O1S C5S C6S 111.4(4) . . ?
H5Sa C5S H5Sb 108.0 . . ?
C6S C5S H5Sa 109.3 . . ?
C6S C5S H5Sb 109.3 . . ?
C5S C6S H6Sa 109.5 . . ?
C5S C6S H6Sb 109.5 . . ?
C5S C6S H6Sc 109.5 . . ?
H6Sa C6S H6Sb 109.5 . . ?
H6Sa C6S H6Sc 109.5 . . ?
H6Sb C6S H6Sc 109.5 . . ?
N1S C1S C2S 176.4(10) . . ?
C1S C2S H2Sa 109.5 . . ?
C1S C2S H2Sb 109.5 . . ?
C1S C2S H2Sc 109.5 . . ?
H2Sa C2S H2Sb 109.5 . . ?
H2Sa C2S H2Sc 109.5 . . ?
H2Sb C2S H2Sc 109.5 . . ?
N2S C7S C8S 173.4(17) . . ?
C7S C8S H8Sa 109.5 . . ?
C7S C8S H8Sb 109.5 . . ?
C7S C8S H8Sc 109.5 . . ?
H8Sa C8S H8Sb 109.5 . . ?
H8Sa C8S H8Sc 109.5 . . ?
H8Sb C8S H8Sc 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N1 C1 170.33(12) . . . . ?
Fe1 N2 N1 C31 -12.6(2) . . . . ?
Fe1 N2 C3 C2 -171.30(12) . . . . ?
Fe1 N2 C3 C4 4.2(2) . . . . ?
Fe1 N12 C13 C12 174.39(15) . . . . ?
Fe1 N12 C13 C14 -6.1(3) . . . . ?
Fe1 N22 C23 C22 177.81(16) . . . . ?
Fe1 N22 C23 C24 -4.3(3) . . . . ?
Fe1 N31 C32 C31 1.6(2) . . . . ?
Fe1 N31 C32 C33 177.21(13) . . . . ?
Fe1 N31 C36 C35 -177.59(15) . . . . ?
N1 N2 C3 C2 -1.51(19) . . . . ?
N1 N2 C3 C4 174.00(14) . . . . ?
N1 C31 C32 N31 -51.3(2) . . . . ?
N1 C31 C32 C33 132.99(17) . . . . ?
N2 N1 C1 C2 -1.0(2) . . . . ?
N2 N1 C31 C32 58.3(2) . . . . ?
N2 C3 C2 C1 0.9(2) . . . . ?
N11 N12 C13 C12 -0.4(2) . . . . ?
N11 N12 C13 C14 179.19(17) . . . . ?
N11 C4 C3 N2 57.7(2) . . . . ?
N11 C4 C3 C2 -127.98(19) . . . . ?
N11 C11 C12 C13 -0.5(2) . . . . ?
N12 N11 C4 N21 60.0(2) . . . . ?
N12 N11 C4 C3 -62.9(2) . . . . ?
N12 N11 C11 C10 -179.95(19) . . . . ?
N12 N11 C11 C12 0.3(2) . . . . ?
N21 N22 C23 C22 -0.2(2) . . . . ?
N21 N22 C23 C24 177.70(19) . . . . ?
N21 C4 C3 N2 -64.82(19) . . . . ?
N21 C4 C3 C2 109.5(2) . . . . ?
N21 C21 C22 C23 0.0(3) . . . . ?
N22 N21 C4 N11 -65.82(19) . . . . ?
N22 N21 C4 C3 58.2(2) . . . . ?
N22 N21 C21 C20 -179.65(19) . . . . ?
N22 N21 C21 C22 -0.1(2) . . . . ?
N31 C32 C33 C34 0.3(3) . . . . ?
C1 N1 C31 C32 -125.22(19) . . . . ?
C3 N2 N1 C1 1.53(19) . . . . ?
C3 N2 N1 C31 178.62(15) . . . . ?
C3 C2 C1 N1 0.0(2) . . . . ?
C4 N11 N12 Fe1 5.8(2) . . . . ?
C4 N11 N12 C13 -178.16(15) . . . . ?
C4 N11 C11 C10 -1.9(3) . . . . ?
C4 N11 C11 C12 178.31(17) . . . . ?
C4 N21 N22 Fe1 4.0(2) . . . . ?
C4 N21 N22 C23 -177.52(16) . . . . ?
C4 N21 C21 C20 -2.2(3) . . . . ?
C4 N21 C21 C22 177.34(19) . . . . ?
C4 C3 C2 C1 -173.68(18) . . . . ?
C10 C11 C12 C13 179.8(2) . . . . ?
C11 N11 N12 Fe1 -175.95(12) . . . . ?
C11 N11 N12 C13 0.0(2) . . . . ?
C11 N11 C4 N21 -117.89(19) . . . . ?
C11 N11 C4 C3 119.3(2) . . . . ?
C11 C12 C13 N12 0.5(2) . . . . ?
C11 C12 C13 C14 -179.0(2) . . . . ?
C20 C21 C22 C23 179.5(2) . . . . ?
C21 N21 N22 Fe1 -178.32(13) . . . . ?
C21 N21 N22 C23 0.2(2) . . . . ?
C21 N21 C4 N11 116.9(2) . . . . ?
C21 N21 C4 C3 -119.1(2) . . . . ?
C21 C22 C23 N22 0.1(3) . . . . ?
C21 C22 C23 C24 -177.6(2) . . . . ?
C31 N1 C1 C2 -177.62(17) . . . . ?
C31 C32 C33 C34 175.98(17) . . . . ?
C32 N31 C36 C35 0.5(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 N31 0.2(3) . . . . ?
C36 N31 C32 C31 -176.36(15) . . . . ?
C36 N31 C32 C33 -0.8(2) . . . . ?
Fe1A N2a N1a C1a 159.71(12) . . . . ?
Fe1A N2a N1a C31a -20.3(2) . . . . ?
Fe1A N2a C3a C2a -161.74(11) . . . . ?
Fe1A N2a C3a C4a 11.6(2) . . . . ?
Fe1A N12a C13a C12a 177.49(16) . . . . ?
Fe1A N12a C13a C14a -3.0(3) . . . . ?
Fe1A N22a C23a C22a 165.03(17) . . . . ?
Fe1A N22a C23a C24a -14.1(4) . . . . ?
Fe1A N31a C32a C31a 8.0(2) . . . . ?
Fe1A N31a C32a C33a -176.05(12) . . . . ?
Fe1A N31a C36a C35a 177.81(13) . . . . ?
N1a N2a C3a C2a -1.07(19) . . . . ?
N1a N2a C3a C4a 172.29(14) . . . . ?
N1a C31a C32a N31a -55.6(2) . . . . ?
N1a C31a C32a C33a 128.29(17) . . . . ?
N2a N1a C1a C2a -0.67(19) . . . . ?
N2a N1a C31a C32a 63.7(2) . . . . ?
N2a C3a C2a C1a 0.67(19) . . . . ?
N11a N12a C13a C12a 0.9(2) . . . . ?
N11a N12a C13a C14a -179.5(2) . . . . ?
N11a C4a C3a N2a 53.1(2) . . . . ?
N11a C4a C3a C2a -135.15(19) . . . . ?
N11a C11a C12a C13a -0.2(3) . . . . ?
N12a N11a C4a N21a 59.4(2) . . . . ?
N12a N11a C4a C3a -63.2(2) . . . . ?
N12a N11a C11a C10a -179.1(2) . . . . ?
N12a N11a C11a C12a 0.8(2) . . . . ?
N21a N22a C23a C22a -0.2(2) . . . . ?
N21a N22a C23a C24a -179.3(2) . . . . ?
N21a C4a C3a N2a -70.2(2) . . . . ?
N21a C4a C3a C2a 101.6(2) . . . . ?
N21a C21a C22a C23a 0.9(3) . . . . ?
N22a N21a C4a N11a -72.8(2) . . . . ?
N22a N21a C4a C3a 52.2(2) . . . . ?
N22a N21a C21a C20a 176.52(19) . . . . ?
N22a N21a C21a C22a -1.1(2) . . . . ?
N31a C32a C33a C34a -2.1(3) . . . . ?
C1a N1a C31a C32a -116.29(19) . . . . ?
C3a N2a N1a C1a 1.07(19) . . . . ?
C3a N2a N1a C31a -178.90(14) . . . . ?
C3a C2a C1a N1a 0.00(18) . . . . ?
C4a N11a N12a Fe1A 7.5(2) . . . . ?
C4a N11a N12a C13a -175.10(17) . . . . ?
C4a N11a C11a C10a -5.8(3) . . . . ?
C4a N11a C11a C12a 174.09(19) . . . . ?
C4a N21a N22a Fe1A 13.6(2) . . . . ?
C4a N21a N22a C23a -177.08(17) . . . . ?
C4a N21a C21a C20a -5.8(3) . . . . ?
C4a N21a C21a C22a 176.60(19) . . . . ?
C4a C3a C2a C1a -171.56(18) . . . . ?
C10a C11a C12a C13a 179.7(2) . . . . ?
C11a N11a N12a Fe1A -178.43(13) . . . . ?
C11a N11a N12a C13a -1.1(2) . . . . ?
C11a N11a C4a N21a -113.5(2) . . . . ?
C11a N11a C4a C3a 123.9(2) . . . . ?
C11a C12a C13a N12a -0.5(3) . . . . ?
C11a C12a C13a C14a 180.0(2) . . . . ?
C20a C21a C22a C23a -176.4(2) . . . . ?
C21a N21a N22a Fe1A -168.54(13) . . . . ?
C21a N21a N22a C23a 0.8(2) . . . . ?
C21a N21a C4a N11a 109.7(2) . . . . ?
C21a N21a C4a C3a -125.4(2) . . . . ?
C21a C22a C23a N22a -0.4(3) . . . . ?
C21a C22a C23a C24a 178.6(2) . . . . ?
C31a N1a C1a C2a 179.29(16) . . . . ?
C31a C32a C33a C34a 173.89(16) . . . . ?
C32a N31a C36a C35a -0.7(2) . . . . ?
C32a C33a C34a C35a 0.1(3) . . . . ?
C33a C34a C35a C36a 1.4(3) . . . . ?
C34a C35a C36a N31a -1.2(3) . . . . ?
C36a N31a C32a C31a -173.68(15) . . . . ?
C36a N31a C32a C33a 2.3(2) . . . . ?
C3S O1S C5S C6S -166.4(5) . . . . ?
C5S O1S C3S C4S -175.4(6) . . . . ?

_olex2_date_sample_data_collection 2018-10-16
_olex2_date_sample_submission    2018-10-15
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_1_CH3CN_250K
_database_code_depnum_ccdc_archive 'CCDC 1938219'
loop_
_audit_author_name
_audit_author_address
'Sergey V Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Fe N9, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C22 H24 B2 F8 Fe N10'
_chemical_formula_weight         657.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H24 B2 F8 Fe N10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1636(3)
_cell_length_b                   12.0625(3)
_cell_length_c                   12.7027(4)
_cell_angle_alpha                70.105(3)
_cell_angle_beta                 83.875(2)
_cell_angle_gamma                65.212(3)
_cell_volume                     1458.97(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13381
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      70.5570
_cell_measurement_theta_min      3.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 8 0.0553
0 0 -8 0.0703
3 -5 0 0.1591
-7 0 -1 0.1292
1 7 0 0.1282
7 2 3 0.1315
5 3 7 0.1183
6 0 1 0.1326
-6 -6 -5 0.1207

_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.126
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
0.0028 -0.0183 7.9941 -0.0956 -0.3513 0.9666
-0.0028 0.0183 -7.9941 0.0956 0.3513 -0.9666
3.0067 -4.9965 -0.0099 0.6745 0.5379 0.5444
-7.0064 -0.0031 -0.9963 -0.0775 -0.9342 -0.5341
0.9952 6.9992 0.0117 -0.8779 -0.0265 -0.4552
7.0054 1.9981 2.9983 -0.2009 0.7988 0.6288
5.0043 2.9872 6.9979 -0.4015 0.3200 0.9206
6.0055 0.0023 0.9967 0.0647 0.7944 0.4751
-6.0020 -5.9918 -5.0041 0.7465 -0.4763 -0.5176

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24810
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        70.643
_diffrn_reflns_theta_max         70.643
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    2.00    --  -42.46 -57.00  90.00  101
  2  ω    -67.00  32.00   1.00    2.00    --  -42.46  37.00-120.00   99
  3  ω    -95.00  -2.00   1.00    2.00    --  -42.46 125.00-120.00   93
  4  ω     10.00 119.00   1.00    2.00    --   42.46  77.00   0.00  109
  5  ω     72.00 176.00   1.00    8.00    --  100.00  30.00  60.00  104
  6  ω     71.00 172.00   1.00    8.00    --  100.00  61.00 -30.00  101
  7  ω     71.00 172.00   1.00    8.00    --  100.00  61.00 -60.00  101
  8  ω     24.00 133.00   1.00    8.00    --  100.00 -77.00-180.00  109
  9  ω     27.00 121.00   1.00    8.00    --  100.00-125.00 -90.00   94
 10  ω     27.00 121.00   1.00    8.00    --  100.00-125.00 120.00   94
 11  ω     94.00 173.00   1.00    8.00    --  100.00 125.00-120.00   79
 12  ω     17.00 109.00   1.00    8.00    --  100.00 -94.00 150.00   92
 13  ω     28.00 129.00   1.00    8.00    --  100.00 -61.00 -30.00  101
 14  ω     27.00 126.00   1.00    8.00    --  100.00 -45.00-180.00   99
 15  ω     17.00 109.00   1.00    8.00    --  100.00 -94.00 -30.00   92
 16  ω   -119.00 -10.00   1.00    2.00    --  -42.46 -77.00-180.00  109
 17  ω   -115.00 -14.00   1.00    2.00    --  -42.46 -57.00-150.00  101
 18  ω   -117.00 -18.00   1.00    2.00    --  -42.46 -37.00-120.00   99
 19  ω      1.00  83.00   1.00    2.00    --   42.46 -99.00  60.00   82
 20  ω     67.00 176.00   1.00    8.00    --  100.00  77.00 150.00  109
 21  ω     67.00 176.00   1.00    8.00    --  100.00  77.00  90.00  109
 22  ω     74.00 173.00   1.00    8.00    --  100.00  45.00-120.00   99
 23  ω     71.00 172.00   1.00    8.00    --  100.00  61.00  60.00  101
 24  ω     72.00 176.00   1.00    8.00    --  100.00  30.00-180.00  104
 25  ω     71.00 172.00   1.00    8.00    --  100.00  61.00   0.00  101
 26  ω     71.00 172.00   1.00    8.00    --  100.00  61.00 -90.00  101
 27  ω     67.00 152.00   1.00    8.00    --  100.00  77.00 120.00   85
 28  ω     67.00 176.00   1.00    8.00    --  100.00  77.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128588000
_diffrn_orient_matrix_UB_12      -0.1272311000
_diffrn_orient_matrix_UB_13      -0.0122554000
_diffrn_orient_matrix_UB_21      0.1396023000
_diffrn_orient_matrix_UB_22      -0.0235673000
_diffrn_orient_matrix_UB_23      -0.0440453000
_diffrn_orient_matrix_UB_31      0.0590955000
_diffrn_orient_matrix_UB_32      -0.0736408000
_diffrn_orient_matrix_UB_33      0.1207231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5306
_reflns_number_total             5521
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+0.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F5A)=Sof(F6A)=Sof(F8A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F8)=FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(2)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_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 0.74448(2) 0.15526(2) 0.24505(2) 0.04131(10) Uani 1 1 d . . . . .
N1 N 0.68418(15) -0.02025(14) 0.14337(12) 0.0450(3) Uani 1 1 d . . . . .
N2 N 0.71517(15) -0.00142(14) 0.23276(12) 0.0454(3) Uani 1 1 d . . . . .
N3 N 0.81132(18) 0.29741(16) 0.25127(16) 0.0570(4) Uani 1 1 d . . . . .
N4 N 0.55558(17) 0.30777(17) 0.18278(16) 0.0585(4) Uani 1 1 d . . . . .
N11 N 0.70821(18) -0.02916(19) 0.47028(13) 0.0573(4) Uani 1 1 d . . . . .
N12 N 0.65790(17) 0.09885(18) 0.40794(14) 0.0550(4) Uani 1 1 d . . . . .
N21 N 0.92554(17) -0.10684(15) 0.40777(13) 0.0519(4) Uani 1 1 d . . . . .
N22 N 0.92689(15) 0.00626(15) 0.33768(13) 0.0473(3) Uani 1 1 d . . . . .
N31 N 0.81175(14) 0.16279(14) 0.07133(12) 0.0440(3) Uani 1 1 d . . . . .
C1 C 0.6990(2) -0.14245(19) 0.16741(18) 0.0534(4) Uani 1 1 d . . . . .
H1 H 0.682491 -0.177901 0.118046 0.064 Uiso 1 1 calc R . . . .
C2 C 0.7429(2) -0.20643(19) 0.27753(18) 0.0570(5) Uani 1 1 d . . . . .
H2 H 0.762385 -0.293527 0.318743 0.068 Uiso 1 1 calc R . . . .
C3 C 0.75222(19) -0.11472(18) 0.31466(16) 0.0479(4) Uani 1 1 d . . . . .
C4 C 0.8024(2) -0.1239(2) 0.42304(16) 0.0552(5) Uani 1 1 d . . . . .
H4 H 0.819987 -0.211075 0.477040 0.066 Uiso 1 1 calc R . . . .
C5 C 0.8530(2) 0.37141(19) 0.23970(18) 0.0562(5) Uani 1 1 d . . . . .
C6 C 0.9082(3) 0.4656(3) 0.2237(3) 0.0827(7) Uani 1 1 d . . . . .
H6a H 0.857105 0.544761 0.165143 0.124 Uiso 1 1 calc GR . . . .
H6b H 0.999077 0.431292 0.202305 0.124 Uiso 1 1 calc GR . . . .
H6c H 0.905074 0.483575 0.293039 0.124 Uiso 1 1 calc GR . . . .
C7 C 0.4556(2) 0.3858(2) 0.1484(2) 0.0581(5) Uani 1 1 d . . . . .
C8 C 0.3281(3) 0.4871(3) 0.1027(3) 0.0825(8) Uani 1 1 d . . . . .
H8a H 0.301132 0.472327 0.040335 0.124 Uiso 1 1 calc GR . . . .
H8b H 0.334054 0.570060 0.076726 0.124 Uiso 1 1 calc GR . . . .
H8c H 0.263556 0.486929 0.160186 0.124 Uiso 1 1 calc GR . . . .
C11 C 0.6567(3) -0.0493(3) 0.57233(19) 0.0749(7) Uani 1 1 d . . . . .
H11 H 0.676663 -0.129460 0.629164 0.090 Uiso 1 1 calc R . . . .
C12 C 0.5707(3) 0.0674(4) 0.5775(2) 0.0838(9) Uani 1 1 d . . . . .
H12 H 0.519788 0.084608 0.638486 0.101 Uiso 1 1 calc R . . . .
C13 C 0.5727(2) 0.1573(3) 0.4743(2) 0.0697(6) Uani 1 1 d . . . . .
H13 H 0.521144 0.246792 0.454174 0.084 Uiso 1 1 calc R . . . .
C21 C 1.0442(2) -0.1887(2) 0.45804(19) 0.0656(6) Uani 1 1 d . . . . .
H21 H 1.066377 -0.272417 0.509491 0.079 Uiso 1 1 calc R . . . .
C22 C 1.1267(2) -0.1276(3) 0.4204(2) 0.0700(6) Uani 1 1 d . . . . .
H22 H 1.216656 -0.160177 0.440307 0.084 Uiso 1 1 calc R . . . .
C23 C 1.05030(19) -0.0074(2) 0.34655(18) 0.0555(5) Uani 1 1 d . . . . .
H23 H 1.081566 0.056254 0.307813 0.067 Uiso 1 1 calc R . . . .
C31 C 0.64943(19) 0.08757(19) 0.03824(16) 0.0497(4) Uani 1 1 d . . . . .
H31a H 0.571242 0.160651 0.048003 0.060 Uiso 1 1 calc R . . . .
H31b H 0.627348 0.061849 -0.019852 0.060 Uiso 1 1 calc R . . . .
C32 C 0.76207(18) 0.12944(16) 0.00063(15) 0.0457(4) Uani 1 1 d . . . . .
C33 C 0.8101(2) 0.1341(2) -0.10502(17) 0.0581(5) Uani 1 1 d . . . . .
H33 H 0.774672 0.109569 -0.152747 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9108(2) 0.1752(2) -0.14005(19) 0.0644(6) Uani 1 1 d . . . . .
H34 H 0.942754 0.181214 -0.212399 0.077 Uiso 1 1 calc R . . . .
C35 C 0.9627(2) 0.2067(2) -0.06768(19) 0.0595(5) Uani 1 1 d . . . . .
H35 H 1.032217 0.233390 -0.088920 0.071 Uiso 1 1 calc R . . . .
C36 C 0.91199(18) 0.19881(18) 0.03658(17) 0.0514(4) Uani 1 1 d . . . . .
H36 H 0.949172 0.219648 0.086192 0.062 Uiso 1 1 calc R . . . .
F1 F 0.2006(3) 0.4941(2) 0.51939(18) 0.1344(9) Uani 1 1 d . . . . .
F2 F 0.2100(14) 0.3681(7) 0.4215(9) 0.151(5) Uani 0.512(14) 1 d . . P B 1
F2A F 0.1619(19) 0.5840(7) 0.3416(6) 0.183(7) Uani 0.488(14) 1 d . . P B 2
F3 F 0.3031(10) 0.4995(10) 0.3548(6) 0.149(4) Uani 0.512(14) 1 d . . P B 1
F3A F 0.3275(12) 0.3997(19) 0.4183(18) 0.284(9) Uani 0.488(14) 1 d . . P B 2
F4 F 0.0880(9) 0.5774(9) 0.3582(9) 0.145(3) Uani 0.512(14) 1 d . . P B 1
F4A F 0.1383(16) 0.4039(12) 0.4204(12) 0.181(6) Uani 0.488(14) 1 d . . P B 2
B1 B 0.2020(4) 0.4808(3) 0.4164(3) 0.0808(8) Uani 1 1 d . . . . .
F5 F 0.3490(4) 0.1993(5) 0.1649(4) 0.1135(18) Uani 0.620(8) 1 d . . P A 1
F5A F 0.2343(18) 0.2526(8) 0.1976(7) 0.192(8) Uani 0.380(8) 1 d . . P A 2
F6 F 0.2702(10) 0.0837(6) 0.1202(6) 0.195(4) Uani 0.620(8) 1 d . . P A 1
F6A F 0.3541(7) 0.155(2) 0.0930(12) 0.265(9) Uani 0.380(8) 1 d . . P A 2
F7 F 0.1906(4) 0.2960(3) 0.02318(19) 0.1674(13) Uani 1 1 d . . . . .
F8 F 0.1483(4) 0.2218(4) 0.2005(4) 0.1029(16) Uani 0.620(8) 1 d . . P A 1
F8A F 0.1938(13) 0.1231(13) 0.1407(13) 0.218(8) Uani 0.380(8) 1 d . . P A 2
B2 B 0.2422(3) 0.2012(3) 0.1226(2) 0.0687(7) Uani 1 1 d . . . . .
N1s N 0.5446(4) 0.6292(3) 0.1412(3) 0.1235(11) Uani 1 1 d . . . . .
C1s C 0.5228(3) 0.6247(3) 0.2300(4) 0.0946(9) Uani 1 1 d . . . . .
C2s C 0.4957(7) 0.6156(9) 0.3430(5) 0.212(4) Uani 1 1 d . . . . .
H2sa H 0.404174 0.628588 0.355419 0.318 Uiso 1 1 calc GR . . . .
H2sb H 0.511286 0.681152 0.359812 0.318 Uiso 1 1 calc GR . . . .
H2sc H 0.552859 0.530677 0.391315 0.318 Uiso 1 1 calc GR . . . .


_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 N2 2.1056(15) . ?
Fe1 N3 2.1635(17) . ?
Fe1 N4 2.1376(17) . ?
Fe1 N12 2.2012(16) . ?
Fe1 N22 2.1828(16) . ?
Fe1 N31 2.2380(15) . ?
N1 C1 1.339(2) . ?
N1 C31 1.460(2) . ?
N2 N1 1.336(2) . ?
N2 C3 1.331(2) . ?
N3 C5 1.131(3) . ?
N4 C7 1.125(3) . ?
N11 N12 1.365(3) . ?
N11 C4 1.448(3) . ?
N11 C11 1.347(3) . ?
N12 C13 1.336(3) . ?
N21 N22 1.357(2) . ?
N21 C4 1.457(3) . ?
N21 C21 1.339(3) . ?
N22 C23 1.330(3) . ?
N31 C32 1.347(2) . ?
N31 C36 1.345(2) . ?
C1 H1 0.9400 . ?
C2 C1 1.374(3) . ?
C2 H2 0.9400 . ?
C3 C2 1.385(3) . ?
C4 C3 1.493(3) . ?
C4 H4 0.9900 . ?
C5 C6 1.454(3) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 H6c 0.9700 . ?
C7 C8 1.446(3) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 H8c 0.9700 . ?
C11 H11 0.9400 . ?
C11 C12 1.351(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9400 . ?
C21 H21 0.9400 . ?
C21 C22 1.362(4) . ?
C22 H22 0.9400 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9400 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 C32 1.518(3) . ?
C32 C33 1.383(3) . ?
C33 H33 0.9400 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9400 . ?
C34 C35 1.365(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.372(3) . ?
C36 H36 0.9400 . ?
F1 B1 1.369(4) . ?
F2 B1 1.303(8) . ?
F2A B1 1.214(7) . ?
F3 B1 1.357(6) . ?
F3A B1 1.328(9) . ?
F4 B1 1.377(9) . ?
F4A B1 1.372(11) . ?
F5 B2 1.347(4) . ?
F5A B2 1.280(7) . ?
F6 B2 1.328(5) . ?
F6A B2 1.212(8) . ?
F7 B2 1.361(4) . ?
F8 B2 1.366(4) . ?
F8A B2 1.220(7) . ?
N1s C1s 1.116(5) . ?
C1s C2s 1.411(7) . ?
C2s H2sa 0.9700 . ?
C2s H2sb 0.9700 . ?
C2s H2sc 0.9700 . ?

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
N2 Fe1 N3 169.60(6) . . ?
N2 Fe1 N4 99.87(7) . . ?
N2 Fe1 N12 80.21(6) . . ?
N2 Fe1 N22 84.46(6) . . ?
N2 Fe1 N31 80.25(6) . . ?
N3 Fe1 N12 105.67(7) . . ?
N3 Fe1 N22 87.80(6) . . ?
N3 Fe1 N31 94.08(6) . . ?
N4 Fe1 N3 88.95(7) . . ?
N4 Fe1 N12 88.78(7) . . ?
N4 Fe1 N22 169.50(7) . . ?
N4 Fe1 N31 91.74(6) . . ?
N12 Fe1 N31 160.25(6) . . ?
N22 Fe1 N12 82.50(6) . . ?
N22 Fe1 N31 98.45(6) . . ?
N2 N1 C1 111.07(15) . . ?
N2 N1 C31 117.49(14) . . ?
C1 N1 C31 131.31(16) . . ?
N1 N2 Fe1 130.10(11) . . ?
C3 N2 Fe1 122.49(12) . . ?
C3 N2 N1 106.19(15) . . ?
C5 N3 Fe1 170.06(18) . . ?
C7 N4 Fe1 177.88(19) . . ?
N12 N11 C4 120.08(15) . . ?
C11 N11 N12 111.6(2) . . ?
C11 N11 C4 128.3(2) . . ?
N11 N12 Fe1 117.42(12) . . ?
C13 N12 Fe1 137.67(18) . . ?
C13 N12 N11 104.52(19) . . ?
N22 N21 C4 119.65(15) . . ?
C21 N21 N22 111.77(18) . . ?
C21 N21 C4 128.54(18) . . ?
N21 N22 Fe1 118.56(12) . . ?
C23 N22 Fe1 136.84(14) . . ?
C23 N22 N21 104.60(16) . . ?
C32 N31 Fe1 124.64(12) . . ?
C36 N31 Fe1 117.61(13) . . ?
C36 N31 C32 117.71(16) . . ?
N1 C1 H1 126.3 . . ?
N1 C1 C2 107.35(17) . . ?
C2 C1 H1 126.3 . . ?
C1 C2 H2 127.5 . . ?
C1 C2 C3 105.03(17) . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 110.36(17) . . ?
N2 C3 C4 117.51(16) . . ?
C2 C3 C4 132.00(18) . . ?
N11 C4 N21 108.89(16) . . ?
N11 C4 C3 112.36(17) . . ?
N11 C4 H4 108.4 . . ?
N21 C4 C3 110.40(16) . . ?
N21 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
N3 C5 C6 179.1(3) . . ?
C5 C6 H6a 109.5 . . ?
C5 C6 H6b 109.5 . . ?
C5 C6 H6c 109.5 . . ?
H6a C6 H6b 109.5 . . ?
H6a C6 H6c 109.5 . . ?
H6b C6 H6c 109.5 . . ?
N4 C7 C8 179.0(3) . . ?
C7 C8 H8a 109.5 . . ?
C7 C8 H8b 109.5 . . ?
C7 C8 H8c 109.5 . . ?
H8a C8 H8b 109.5 . . ?
H8a C8 H8c 109.5 . . ?
H8b C8 H8c 109.5 . . ?
N11 C11 H11 126.5 . . ?
N11 C11 C12 107.0(2) . . ?
C12 C11 H11 126.5 . . ?
C11 C12 H12 126.8 . . ?
C11 C12 C13 106.3(2) . . ?
C13 C12 H12 126.8 . . ?
N12 C13 C12 110.6(3) . . ?
N12 C13 H13 124.7 . . ?
C12 C13 H13 124.7 . . ?
N21 C21 H21 126.6 . . ?
N21 C21 C22 106.9(2) . . ?
C22 C21 H21 126.6 . . ?
C21 C22 H22 127.2 . . ?
C21 C22 C23 105.7(2) . . ?
C23 C22 H22 127.2 . . ?
N22 C23 C22 111.1(2) . . ?
N22 C23 H23 124.5 . . ?
C22 C23 H23 124.5 . . ?
N1 C31 H31a 109.3 . . ?
N1 C31 H31b 109.3 . . ?
N1 C31 C32 111.45(15) . . ?
H31a C31 H31b 108.0 . . ?
C32 C31 H31a 109.3 . . ?
C32 C31 H31b 109.3 . . ?
N31 C32 C31 118.69(15) . . ?
N31 C32 C33 121.58(18) . . ?
C33 C32 C31 119.72(18) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.82(19) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 123.3(2) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
F1 B1 F4 107.1(6) . . ?
F1 B1 F4A 109.4(7) . . ?
F2 B1 F1 113.5(5) . . ?
F2 B1 F3 107.2(6) . . ?
F2 B1 F4 110.4(8) . . ?
F2A B1 F1 112.4(5) . . ?
F2A B1 F3A 118.5(11) . . ?
F2A B1 F4A 114.5(9) . . ?
F3 B1 F1 112.6(4) . . ?
F3 B1 F4 105.9(5) . . ?
F3A B1 F1 99.1(8) . . ?
F3A B1 F4A 101.4(9) . . ?
F5 B2 F7 115.5(3) . . ?
F5 B2 F8 105.3(3) . . ?
F5A B2 F7 109.4(4) . . ?
F6 B2 F5 108.5(5) . . ?
F6 B2 F7 113.2(4) . . ?
F6 B2 F8 105.9(4) . . ?
F6A B2 F5A 112.6(10) . . ?
F6A B2 F7 96.9(8) . . ?
F6A B2 F8A 108.8(11) . . ?
F7 B2 F8 107.7(3) . . ?
F8A B2 F5A 118.2(10) . . ?
F8A B2 F7 108.7(6) . . ?
N1s C1s C2s 178.4(5) . . ?
C1s C2s H2sa 109.5 . . ?
C1s C2s H2sb 109.5 . . ?
C1s C2s H2sc 109.5 . . ?
H2sa C2s H2sb 109.5 . . ?
H2sa C2s H2sc 109.5 . . ?
H2sb C2s H2sc 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N1 C1 168.27(13) . . . . ?
Fe1 N2 N1 C31 -8.1(2) . . . . ?
Fe1 N2 C3 C2 -169.47(13) . . . . ?
Fe1 N2 C3 C4 6.9(2) . . . . ?
Fe1 N12 C13 C12 -171.52(16) . . . . ?
Fe1 N22 C23 C22 -179.66(15) . . . . ?
Fe1 N31 C32 C31 2.1(2) . . . . ?
Fe1 N31 C32 C33 -178.74(14) . . . . ?
Fe1 N31 C36 C35 179.68(15) . . . . ?
N1 N2 C3 C2 -0.9(2) . . . . ?
N1 N2 C3 C4 175.48(16) . . . . ?
N1 C31 C32 N31 -55.9(2) . . . . ?
N1 C31 C32 C33 124.94(18) . . . . ?
N2 N1 C1 C2 -0.5(2) . . . . ?
N2 N1 C31 C32 60.1(2) . . . . ?
N2 C3 C2 C1 0.6(2) . . . . ?
N11 N12 C13 C12 0.7(2) . . . . ?
N11 C4 C3 N2 56.4(2) . . . . ?
N11 C4 C3 C2 -128.2(2) . . . . ?
N11 C11 C12 C13 0.4(3) . . . . ?
N12 N11 C4 N21 68.3(2) . . . . ?
N12 N11 C4 C3 -54.3(2) . . . . ?
N12 N11 C11 C12 0.0(3) . . . . ?
N21 N22 C23 C22 0.5(2) . . . . ?
N21 C4 C3 N2 -65.4(2) . . . . ?
N21 C4 C3 C2 110.0(2) . . . . ?
N21 C21 C22 C23 0.0(3) . . . . ?
N22 N21 C4 N11 -61.8(2) . . . . ?
N22 N21 C4 C3 62.0(2) . . . . ?
N22 N21 C21 C22 0.3(2) . . . . ?
N31 C32 C33 C34 -0.7(3) . . . . ?
C1 N1 C31 C32 -115.4(2) . . . . ?
C3 N2 N1 C1 0.9(2) . . . . ?
C3 N2 N1 C31 -175.45(16) . . . . ?
C3 C2 C1 N1 0.0(2) . . . . ?
C4 N11 N12 Fe1 -7.8(2) . . . . ?
C4 N11 N12 C13 178.02(18) . . . . ?
C4 N11 C11 C12 -178.3(2) . . . . ?
C4 N21 N22 Fe1 -2.6(2) . . . . ?
C4 N21 N22 C23 177.28(17) . . . . ?
C4 N21 C21 C22 -177.2(2) . . . . ?
C4 C3 C2 C1 -175.1(2) . . . . ?
C11 N11 N12 Fe1 173.67(14) . . . . ?
C11 N11 N12 C13 -0.5(2) . . . . ?
C11 N11 C4 N21 -113.5(2) . . . . ?
C11 N11 C4 C3 123.9(2) . . . . ?
C11 C12 C13 N12 -0.8(3) . . . . ?
C21 N21 N22 Fe1 179.64(13) . . . . ?
C21 N21 N22 C23 -0.5(2) . . . . ?
C21 N21 C4 N11 115.5(2) . . . . ?
C21 N21 C4 C3 -120.7(2) . . . . ?
C21 C22 C23 N22 -0.3(3) . . . . ?
C31 N1 C1 C2 175.12(18) . . . . ?
C31 C32 C33 C34 178.52(18) . . . . ?
C32 N31 C36 C35 2.0(3) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 N31 -0.8(3) . . . . ?
C36 N31 C32 C31 179.61(16) . . . . ?
C36 N31 C32 C33 -1.2(3) . . . . ?

_olex2_date_sample_submission    2018-09-18
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.830
