# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_ln585
_database_code_depnum_ccdc_archive 'CCDC 2044409'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 B2 Fe N10, C6 H6'
_chemical_formula_sum            'C37 H38 B2 Fe N10'
_chemical_formula_weight         700.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.6461(14)
_cell_length_b                   17.2299(16)
_cell_length_c                   24.132(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.636(4)
_cell_angle_gamma                90
_cell_volume                     6753.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.226
_cell_measurement_theta_min      3.740
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  0.6554
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0908 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.7357. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18406
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.291
_diffrn_reflns_theta_min         3.740
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4514
_reflns_number_total             6138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.044
_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)+(0.0818P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-H10A = N10-H10B = N10-H10C
 0.91 with sigma of 0.02
 H10A-H10C
 1.49 with sigma of 0.04
 H10C-H10B
 1.49 with sigma of 0.04
 H10B-H10A
 1.49 with sigma of 0.04
 C1S-C2S \\sim C1T-C2T
 with sigma of 0.02
 C1S-C6S \\sim C1T-C6T
 with sigma of 0.02
 C2S-C3S \\sim C2T-C3T
 with sigma of 0.02
 C3S-C4S \\sim C3T-C4T
 with sigma of 0.02
 C4S-C5S \\sim C4T-C5T
 with sigma of 0.02
 C5S-C6S \\sim C5T-C6T
 with sigma of 0.02
 C1S-C3S \\sim C1T-C3T
 with sigma of 0.04
 C1S-C5S \\sim C1T-C5T
 with sigma of 0.04
 C2S-C4S \\sim C2T-C4T
 with sigma of 0.04
 C2S-C6S \\sim C2T-C6T
 with sigma of 0.04
 C3S-C5S \\sim C3T-C5T
 with sigma of 0.04
 C4S-C6S \\sim C4T-C6T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6S \\sim C1S \\sim C2S \\sim C3S \\sim C5S \\sim C4S: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C1T \\sim C6T \\sim C2T \\sim C5T \\sim C3T \\sim C4T: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1T, C6T, C2T, C5T, C3T, C4T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6S, C1S, C2S, C3S, C5S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C6T)=Sof(H6T)=Sof(C1T)=Sof(H1T)=Sof(C2T)=Sof(H2T)=Sof(C3T)=Sof(H3T)=
 Sof(C4T)=Sof(H4T)=Sof(C5T)=Sof(H5T)=1-FVAR(1)
 Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C6T(H6T), C1T(H1T), C2T(H2T),
  C3T(H3T), C4T(H4T), C5T(H5T)
6.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C6T(C1T,C2T,C3T,C4T,C5T)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35808(2) 0.35593(2) 0.30219(2) 0.02893(14) Uani 1 1 d . . . . .
N1 N 0.27355(12) 0.27391(13) 0.27439(8) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.19844(12) 0.27712(13) 0.28896(8) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.26617(12) 0.43179(13) 0.27786(8) 0.0322(5) Uani 1 1 d . . . . .
N4 N 0.19154(12) 0.41870(13) 0.29163(8) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.33752(12) 0.35206(11) 0.37943(8) 0.0288(5) Uani 1 1 d . . . . .
N6 N 0.43954(12) 0.43837(13) 0.32672(7) 0.0312(5) Uani 1 1 d . . . . .
N7 N 0.49746(12) 0.42888(13) 0.37602(8) 0.0310(5) Uani 1 1 d . . . . .
N8 N 0.44590(12) 0.27663(13) 0.32583(8) 0.0325(5) Uani 1 1 d . . . . .
N9 N 0.50198(12) 0.28324(13) 0.37657(8) 0.0325(5) Uani 1 1 d . . . . .
N10 N 0.38194(15) 0.35994(15) 0.22149(9) 0.0385(6) Uani 1 1 d D . . . .
C1 C 0.26475(16) 0.22107(17) 0.23266(10) 0.0391(6) Uani 1 1 d . . . . .
H1 H 0.307321 0.206338 0.214222 0.047 Uiso 1 1 calc R . . . .
C2 C 0.18580(17) 0.19070(18) 0.21984(11) 0.0439(7) Uani 1 1 d . . . . .
H2 H 0.164309 0.152226 0.192390 0.053 Uiso 1 1 calc R . . . .
C3 C 0.14564(16) 0.22886(16) 0.25582(10) 0.0388(6) Uani 1 1 d . . . . .
H3 H 0.089408 0.222102 0.257028 0.047 Uiso 1 1 calc R . . . .
C4 C 0.25355(16) 0.48886(17) 0.23938(10) 0.0393(6) Uani 1 1 d . . . . .
H4 H 0.295078 0.510494 0.222631 0.047 Uiso 1 1 calc R . . . .
C5 C 0.17146(16) 0.51246(18) 0.22707(11) 0.0422(7) Uani 1 1 d . . . . .
H5 H 0.146627 0.551838 0.201414 0.051 Uiso 1 1 calc R . . . .
C6 C 0.13483(15) 0.46611(16) 0.26029(10) 0.0381(6) Uani 1 1 d . . . . .
H6 H 0.078060 0.467120 0.261179 0.046 Uiso 1 1 calc R . . . .
C7 C 0.09616(15) 0.33780(16) 0.34639(10) 0.0333(6) Uani 1 1 d . . . . .
C8 C 0.04780(16) 0.40045(18) 0.35612(10) 0.0393(6) Uani 1 1 d . . . . .
H8 H 0.064512 0.451364 0.348543 0.047 Uiso 1 1 calc R . . . .
C9 C -0.02390(17) 0.3916(2) 0.37644(11) 0.0445(7) Uani 1 1 d . . . . .
H9 H -0.054924 0.436109 0.381995 0.053 Uiso 1 1 calc R . . . .
C10 C -0.05042(16) 0.31837(19) 0.38866(11) 0.0426(7) Uani 1 1 d . . . . .
C11 C -0.00209(16) 0.25520(18) 0.38136(10) 0.0419(7) Uani 1 1 d . . . . .
H11 H -0.017952 0.204593 0.390368 0.050 Uiso 1 1 calc R . . . .
C12 C 0.06943(15) 0.26495(17) 0.36098(10) 0.0380(6) Uani 1 1 d . . . . .
H12 H 0.101327 0.220476 0.356825 0.046 Uiso 1 1 calc R . . . .
C13 C -0.12782(18) 0.3073(2) 0.41044(14) 0.0633(9) Uani 1 1 d . . . . .
H13A H -0.164507 0.351774 0.399170 0.095 Uiso 1 1 calc GR . . . .
H13B H -0.113713 0.303384 0.451948 0.095 Uiso 1 1 calc GR . . . .
H13C H -0.155612 0.259675 0.394356 0.095 Uiso 1 1 calc GR . . . .
C14 C 0.25800(15) 0.34661(14) 0.38531(10) 0.0298(6) Uani 1 1 d . . . . .
C15 C 0.24222(15) 0.33906(15) 0.43967(10) 0.0339(6) Uani 1 1 d . . . . .
H15 H 0.186933 0.337628 0.444129 0.041 Uiso 1 1 calc R . . . .
C16 C 0.30576(16) 0.33368(17) 0.48671(10) 0.0384(6) Uani 1 1 d . . . . .
H16 H 0.294964 0.327425 0.523507 0.046 Uiso 1 1 calc R . . . .
C17 C 0.38533(16) 0.33755(16) 0.47934(10) 0.0340(6) Uani 1 1 d . . . . .
H17 H 0.429890 0.331502 0.511194 0.041 Uiso 1 1 calc R . . . .
C18 C 0.40141(15) 0.35021(14) 0.42586(10) 0.0300(6) Uani 1 1 d . . . . .
C19 C 0.45559(15) 0.50725(16) 0.30559(10) 0.0362(6) Uani 1 1 d . . . . .
H19 H 0.424438 0.529178 0.271474 0.043 Uiso 1 1 calc R . . . .
C20 C 0.52367(16) 0.54234(17) 0.34005(10) 0.0394(6) Uani 1 1 d . . . . .
H20 H 0.547799 0.590857 0.334405 0.047 Uiso 1 1 calc R . . . .
C21 C 0.54840(15) 0.49086(16) 0.38437(10) 0.0370(6) Uani 1 1 d . . . . .
H21 H 0.593742 0.497870 0.415571 0.044 Uiso 1 1 calc R . . . .
C22 C 0.45852(15) 0.20641(17) 0.30532(11) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.428440 0.186369 0.270198 0.046 Uiso 1 1 calc R . . . .
C23 C 0.52095(17) 0.16672(18) 0.34177(12) 0.0447(7) Uani 1 1 d . . . . .
H23 H 0.541718 0.116404 0.336930 0.054 Uiso 1 1 calc R . . . .
C24 C 0.54603(16) 0.21705(17) 0.38669(11) 0.0400(6) Uani 1 1 d . . . . .
H24 H 0.587746 0.206718 0.419566 0.048 Uiso 1 1 calc R . . . .
C25 C 0.56993(15) 0.36625(16) 0.46862(10) 0.0340(6) Uani 1 1 d . . . . .
C26 C 0.65064(15) 0.34169(15) 0.46953(10) 0.0355(6) Uani 1 1 d . . . . .
H26 H 0.660524 0.311806 0.438609 0.043 Uiso 1 1 calc R . . . .
C27 C 0.71630(16) 0.35931(15) 0.51368(11) 0.0373(6) Uani 1 1 d . . . . .
H27 H 0.769439 0.339801 0.512965 0.045 Uiso 1 1 calc R . . . .
C28 C 0.70602(16) 0.40501(17) 0.55908(10) 0.0381(6) Uani 1 1 d . . . . .
C29 C 0.62710(15) 0.43135(16) 0.55904(10) 0.0370(6) Uani 1 1 d . . . . .
H29 H 0.618080 0.462755 0.589466 0.044 Uiso 1 1 calc R . . . .
C30 C 0.56146(15) 0.41232(16) 0.51512(10) 0.0362(6) Uani 1 1 d . . . . .
H30 H 0.508314 0.431228 0.516462 0.043 Uiso 1 1 calc R . . . .
C31 C 0.77698(17) 0.42726(19) 0.60630(11) 0.0484(7) Uani 1 1 d . . . . .
H31A H 0.804617 0.380265 0.623789 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.756610 0.457183 0.634922 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.816057 0.458856 0.591021 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.18408(18) 0.34592(17) 0.32892(12) 0.0312(6) Uani 1 1 d . . . . .
B2 B 0.49421(18) 0.35610(18) 0.41428(11) 0.0327(7) Uani 1 1 d . . . . .
C1S C 0.0984(4) 0.4386(4) 0.51585(15) 0.0536(19) Uani 0.648(12) 1 d D U P A 1
H1S H 0.055483 0.450271 0.483978 0.064 Uiso 0.648(12) 1 calc R . P A 1
C2S C 0.1606(6) 0.4924(2) 0.5348(3) 0.060(2) Uani 0.648(12) 1 d DG U P A 1
H2S H 0.160127 0.540835 0.515904 0.072 Uiso 0.648(12) 1 calc R . P A 1
C3S C 0.2234(3) 0.4754(4) 0.5815(3) 0.059(2) Uani 0.648(12) 1 d DG U P A 1
H3S H 0.265922 0.512164 0.594419 0.071 Uiso 0.648(12) 1 calc R . P A 1
C4S C 0.2241(3) 0.4046(5) 0.60913(18) 0.051(2) Uani 0.648(12) 1 d DG U P A 1
H4S H 0.267076 0.392929 0.641007 0.061 Uiso 0.648(12) 1 calc R . P A 1
C5S C 0.1620(5) 0.3508(2) 0.5902(2) 0.051(2) Uani 0.648(12) 1 d DG U P A 1
H5S H 0.162433 0.302363 0.609081 0.061 Uiso 0.648(12) 1 calc R . P A 1
C6S C 0.0991(3) 0.3678(3) 0.5435(3) 0.0533(18) Uani 0.648(12) 1 d DG U P A 1
H6S H 0.056636 0.331033 0.530567 0.064 Uiso 0.648(12) 1 calc R . P A 1
H10A H 0.3359(13) 0.3567(15) 0.1926(11) 0.052(9) Uiso 1 1 d D . . . .
H10B H 0.4150(18) 0.3209(15) 0.2124(15) 0.090(13) Uiso 1 1 d D . . . .
H10C H 0.4107(19) 0.4025(15) 0.2151(16) 0.100(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.003(2) . ?
Fe1 N3 2.000(2) . ?
Fe1 N5 1.9686(19) . ?
Fe1 N6 1.964(2) . ?
Fe1 N8 1.991(2) . ?
Fe1 N10 2.072(2) . ?
N1 N2 1.372(3) . ?
N1 C1 1.342(3) . ?
N2 C3 1.340(3) . ?
N2 B1 1.579(3) . ?
N3 N4 1.373(3) . ?
N3 C4 1.337(3) . ?
N4 C6 1.348(3) . ?
N4 B1 1.564(3) . ?
N5 C14 1.365(3) . ?
N5 C18 1.366(3) . ?
N6 N7 1.367(3) . ?
N6 C19 1.342(3) . ?
N7 C21 1.351(3) . ?
N7 B2 1.565(4) . ?
N8 N9 1.372(3) . ?
N8 C22 1.341(3) . ?
N9 C24 1.349(3) . ?
N9 B2 1.572(3) . ?
C1 C2 1.385(4) . ?
C2 C3 1.374(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.366(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.402(4) . ?
C7 B1 1.615(3) . ?
C8 C9 1.395(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.387(4) . ?
C10 C13 1.506(3) . ?
C11 C12 1.394(3) . ?
C14 C15 1.399(3) . ?
C14 B1 1.623(4) . ?
C15 C16 1.375(3) . ?
C16 C17 1.376(3) . ?
C17 C18 1.391(3) . ?
C18 B2 1.632(4) . ?
C19 C20 1.389(3) . ?
C20 C21 1.381(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.380(4) . ?
C25 C26 1.404(3) . ?
C25 C30 1.407(3) . ?
C25 B2 1.617(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.390(4) . ?
C28 C29 1.390(3) . ?
C28 C31 1.501(3) . ?
C29 C30 1.385(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6T C1T 1.3900 . ?
C6T C5T 1.3900 . ?
C1T C2T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N10 88.50(9) . . ?
N3 Fe1 N1 85.79(9) . . ?
N3 Fe1 N10 89.65(9) . . ?
N5 Fe1 N1 92.20(8) . . ?
N5 Fe1 N3 91.14(8) . . ?
N5 Fe1 N8 88.52(8) . . ?
N5 Fe1 N10 178.99(9) . . ?
N6 Fe1 N1 177.85(8) . . ?
N6 Fe1 N3 92.82(9) . . ?
N6 Fe1 N5 89.46(8) . . ?
N6 Fe1 N8 89.70(9) . . ?
N6 Fe1 N10 89.86(9) . . ?
N8 Fe1 N1 91.71(9) . . ?
N8 Fe1 N3 177.46(8) . . ?
N8 Fe1 N10 90.72(9) . . ?
N2 N1 Fe1 119.89(16) . . ?
C1 N1 Fe1 133.11(18) . . ?
C1 N1 N2 105.3(2) . . ?
N1 N2 B1 117.1(2) . . ?
C3 N2 N1 109.72(19) . . ?
C3 N2 B1 131.5(2) . . ?
N4 N3 Fe1 119.74(15) . . ?
C4 N3 Fe1 132.71(17) . . ?
C4 N3 N4 106.0(2) . . ?
N3 N4 B1 117.44(19) . . ?
C6 N4 N3 108.92(19) . . ?
C6 N4 B1 132.4(2) . . ?
C14 N5 Fe1 118.30(15) . . ?
C14 N5 C18 120.8(2) . . ?
C18 N5 Fe1 120.79(16) . . ?
N7 N6 Fe1 119.00(15) . . ?
C19 N6 Fe1 135.00(17) . . ?
C19 N6 N7 106.0(2) . . ?
N6 N7 B2 120.01(19) . . ?
C21 N7 N6 109.6(2) . . ?
C21 N7 B2 130.3(2) . . ?
N9 N8 Fe1 120.82(16) . . ?
C22 N8 Fe1 132.67(17) . . ?
C22 N8 N9 105.9(2) . . ?
N8 N9 B2 117.15(19) . . ?
C24 N9 N8 109.1(2) . . ?
C24 N9 B2 132.9(2) . . ?
N1 C1 C2 111.5(2) . . ?
C3 C2 C1 104.3(2) . . ?
N2 C3 C2 109.1(2) . . ?
N3 C4 C5 111.1(2) . . ?
C6 C5 C4 104.3(2) . . ?
N4 C6 C5 109.6(2) . . ?
C8 C7 C12 115.0(2) . . ?
C8 C7 B1 124.4(2) . . ?
C12 C7 B1 119.9(2) . . ?
C9 C8 C7 122.9(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C13 121.6(3) . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 C13 120.6(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 C7 122.6(3) . . ?
N5 C14 C15 119.3(2) . . ?
N5 C14 B1 119.2(2) . . ?
C15 C14 B1 121.5(2) . . ?
C16 C15 C14 120.8(2) . . ?
C15 C16 C17 118.6(2) . . ?
C16 C17 C18 120.9(2) . . ?
N5 C18 C17 119.4(2) . . ?
N5 C18 B2 117.0(2) . . ?
C17 C18 B2 123.4(2) . . ?
N6 C19 C20 111.2(2) . . ?
C21 C20 C19 104.5(2) . . ?
N7 C21 C20 108.7(2) . . ?
N8 C22 C23 111.5(2) . . ?
C24 C23 C22 104.2(3) . . ?
N9 C24 C23 109.3(2) . . ?
C26 C25 C30 114.8(2) . . ?
C26 C25 B2 123.6(2) . . ?
C30 C25 B2 120.8(2) . . ?
C27 C26 C25 122.5(2) . . ?
C26 C27 C28 121.3(2) . . ?
C27 C28 C31 122.1(2) . . ?
C29 C28 C27 117.6(2) . . ?
C29 C28 C31 120.3(2) . . ?
C30 C29 C28 120.7(2) . . ?
C29 C30 C25 123.0(2) . . ?
N2 B1 C7 111.2(2) . . ?
N2 B1 C14 109.2(2) . . ?
N4 B1 N2 102.06(19) . . ?
N4 B1 C7 114.2(2) . . ?
N4 B1 C14 109.6(2) . . ?
C7 B1 C14 110.24(19) . . ?
N7 B2 N9 106.30(19) . . ?
N7 B2 C18 107.9(2) . . ?
N7 B2 C25 105.7(2) . . ?
N9 B2 C18 104.5(2) . . ?
N9 B2 C25 114.0(2) . . ?
C25 B2 C18 117.8(2) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C1T C6T C5T 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C4T C5T C6T 120.0 . . ?

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

data_ln634
_database_code_depnum_ccdc_archive 'CCDC 2044414'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H60 B4 Fe2 N20, C3 H3'
_chemical_formula_sum            'C65 H63 B4 Fe2 N20'
_chemical_formula_weight         1279.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'

_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                   12.5636(9)
_cell_length_b                   13.6840(10)
_cell_length_c                   20.5835(17)
_cell_angle_alpha                98.128(5)
_cell_angle_beta                 100.359(5)
_cell_angle_gamma                115.218(5)
_cell_volume                     3053.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    173
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1073 before and 0.0372 after correction. The Ratio of minimum to maximum transmission is 0.8156. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10913
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7603
_reflns_number_total             10913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10913
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+0.1435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 N10-H10 \\sim N11-H11
 with sigma of 0.02
 H10-N11 \\sim N10-H11
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C35(H35), C19(H19), C17(H17), C3(H3), C15(H15), C46(H46), C20(H20),
 C1(H1), C48(H48), C26(H26), C4(H4), C50(H50), C32(H32), C55(H55), C54(H54),
 C52(H52), C22(H22), C24(H24), C21(H21), C58(H58), C8(H8), C5(H5), C57(H57),
 C43(H43), C47(H47), C16(H16), C37(H37), C6(H6), C30(H30), C33(H33), C42(H42),
 C34(H34), C61(H61), C51(H51), C23(H23), C2(H2), C27(H27), C36(H36), C60(H60),
 C39(H39), C29(H29), C9(H9), C12(H12), C40(H40), C11(H11A), C1S(H1S), C3S(H3S),
 C2S(H2S)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C13(H13A,H13B,H13C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44005(4) 0.49152(4) 0.30321(3) 0.01777(14) Uani 1 1 d . . . . .
Fe2 Fe 0.75259(4) 0.47176(4) 0.20894(3) 0.01800(14) Uani 1 1 d . . . . .
N17 N 0.8863(2) 0.6276(2) 0.25564(15) 0.0216(6) Uani 1 1 d . . . . .
N7 N 0.3637(3) 0.3720(2) 0.40524(16) 0.0218(6) Uani 1 1 d . . . . .
N19 N 0.7331(3) 0.5350(2) 0.12828(15) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.3146(2) 0.5299(2) 0.33372(15) 0.0202(6) Uani 1 1 d . . . . .
N14 N 0.7783(2) 0.4105(2) 0.28936(16) 0.0210(6) Uani 1 1 d . . . . .
N18 N 0.9670(2) 0.6867(2) 0.22173(16) 0.0218(6) Uani 1 1 d . . . . .
N11 N 0.6371(2) 0.5084(2) 0.24180(15) 0.0203(6) Uani 1 1 d D . . . .
N3 N 0.5669(3) 0.6421(2) 0.35123(15) 0.0203(6) Uani 1 1 d . . . . .
N13 N 0.6308(3) 0.2278(2) 0.16487(16) 0.0220(6) Uani 1 1 d . . . . .
N8 N 0.3064(3) 0.3341(2) 0.25886(15) 0.0221(6) Uani 1 1 d . . . . .
N12 N 0.6224(2) 0.3224(2) 0.15811(15) 0.0213(6) Uani 1 1 d . . . . .
N10 N 0.5527(3) 0.4555(2) 0.27002(15) 0.0205(6) Uani 1 1 d D . . . .
N1 N 0.4110(2) 0.5518(2) 0.22206(16) 0.0214(6) Uani 1 1 d . . . . .
N16 N 0.8725(2) 0.4310(2) 0.17905(15) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.5475(3) 0.7318(2) 0.34772(16) 0.0230(6) Uani 1 1 d . . . . .
N20 N 0.8328(3) 0.5934(2) 0.10621(16) 0.0223(6) Uani 1 1 d . . . . .
N6 N 0.4635(2) 0.4335(2) 0.38439(16) 0.0210(6) Uani 1 1 d . . . . .
N9 N 0.2197(2) 0.2780(2) 0.29088(16) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.4141(3) 0.6542(2) 0.22900(16) 0.0233(6) Uani 1 1 d . . . . .
N15 N 0.7663(3) 0.3049(2) 0.28233(16) 0.0241(6) Uani 1 1 d . . . . .
C45 C 0.8670(3) 0.3300(3) 0.18432(18) 0.0211(7) Uani 1 1 d . . . . .
C14 C 0.3101(3) 0.6246(3) 0.32206(18) 0.0226(7) Uani 1 1 d . . . . .
C56 C 1.0663(3) 0.6911(3) 0.11544(19) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.2213(3) 0.4510(3) 0.35042(18) 0.0219(7) Uani 1 1 d . . . . .
C49 C 0.9658(3) 0.5075(3) 0.16018(18) 0.0199(7) Uani 1 1 d . . . . .
C53 C 0.6394(3) 0.5405(3) 0.08948(19) 0.0253(8) Uani 1 1 d . . . . .
H53 H 0.558238 0.506857 0.093637 0.030 Uiso 1 1 calc R . . . .
C35 C 0.7965(3) 0.4499(3) 0.35516(19) 0.0269(8) Uani 1 1 d . . . . .
H35 H 0.809144 0.522435 0.374707 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5591(3) 0.4367(3) 0.42733(19) 0.0252(8) Uani 1 1 d . . . . .
H19 H 0.640921 0.473819 0.424549 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1138(3) 0.4596(3) 0.3486(2) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.047374 0.403019 0.358999 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3867(3) 0.6722(3) 0.1675(2) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.381700 0.736746 0.158956 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4311(3) 0.8375(3) 0.30808(19) 0.0247(8) Uani 1 1 d . . . . .
C15 C 0.2024(3) 0.6327(3) 0.3196(2) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.197357 0.696371 0.309267 0.032 Uiso 1 1 calc R . . . .
C46 C 0.9596(3) 0.3071(3) 0.1715(2) 0.0277(8) Uani 1 1 d . . . . .
H46 H 0.954658 0.236283 0.173281 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5243(3) 0.3797(3) 0.4761(2) 0.0280(8) Uani 1 1 d . . . . .
H20 H 0.574796 0.370537 0.512451 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3829(3) 0.5098(3) 0.15510(19) 0.0241(8) Uani 1 1 d . . . . .
H1 H 0.374697 0.439083 0.135179 0.029 Uiso 1 1 calc R . . . .
C48 C 1.0609(3) 0.4853(3) 0.1498(2) 0.0264(8) Uani 1 1 d . . . . .
H48 H 1.127574 0.539375 0.138089 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1106(3) 0.3293(3) 0.4555(2) 0.0283(8) Uani 1 1 d . . . . .
H26 H 0.152897 0.408415 0.467069 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1379(3) 0.2711(3) 0.4046(2) 0.0265(8) Uani 1 1 d . . . . .
C4 C 0.6797(3) 0.6826(3) 0.39165(19) 0.0245(8) Uani 1 1 d . . . . .
H4 H 0.718046 0.638309 0.403135 0.029 Uiso 1 1 calc R . . . .
C50 C 0.9003(3) 0.7006(3) 0.3104(2) 0.0272(8) Uani 1 1 d . . . . .
H50 H 0.855489 0.682428 0.343305 0.033 Uiso 1 1 calc R . . . .
C32 C 0.5095(3) 0.2882(3) 0.1183(2) 0.0261(8) Uani 1 1 d . . . . .
H32 H 0.478384 0.336588 0.104748 0.031 Uiso 1 1 calc R . . . .
C55 C 0.7992(3) 0.6338(3) 0.05486(19) 0.0274(8) Uani 1 1 d . . . . .
H55 H 0.852002 0.677650 0.030977 0.033 Uiso 1 1 calc R . . . .
C54 C 0.6763(3) 0.6018(3) 0.0424(2) 0.0302(8) Uani 1 1 d . . . . .
H54 H 0.627682 0.617988 0.009010 0.036 Uiso 1 1 calc R . . . .
C52 C 1.0271(3) 0.7944(3) 0.2562(2) 0.0341(9) Uani 1 1 d . . . . .
H52 H 1.086854 0.852720 0.242787 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2791(3) 0.2649(3) 0.1990(2) 0.0261(8) Uani 1 1 d . . . . .
H22 H 0.325711 0.281038 0.166775 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1392(3) 0.1786(3) 0.2486(2) 0.0279(8) Uani 1 1 d . . . . .
H24 H 0.068981 0.125162 0.257962 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3993(3) 0.3389(3) 0.4598(2) 0.0283(8) Uani 1 1 d . . . . .
H21 H 0.346681 0.294499 0.483567 0.034 Uiso 1 1 calc R . . . .
C58 C 1.2630(3) 0.8357(3) 0.1122(2) 0.0296(8) Uani 1 1 d . . . . .
H58 H 1.334668 0.903209 0.135143 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4908(3) 0.9101(3) 0.2703(2) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.529226 0.887160 0.240042 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7336(3) 0.7972(3) 0.4146(2) 0.0289(8) Uani 1 1 d . . . . .
H5 H 0.812787 0.845587 0.444006 0.035 Uiso 1 1 calc R . . . .
C38 C 0.7562(3) 0.1239(3) 0.2052(2) 0.0265(8) Uani 1 1 d . . . . .
C57 C 1.1762(3) 0.7876(3) 0.1471(2) 0.0271(8) Uani 1 1 d . . . . .
H57 H 1.192269 0.821320 0.193800 0.033 Uiso 1 1 calc R . . . .
C43 C 0.8173(3) 0.0987(3) 0.2591(2) 0.0309(9) Uani 1 1 d . . . . .
H43 H 0.866187 0.156043 0.299371 0.037 Uiso 1 1 calc R . . . .
C47 C 1.0590(3) 0.3857(3) 0.1563(2) 0.0301(9) Uani 1 1 d . . . . .
H47 H 1.124782 0.371429 0.150331 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1038(3) 0.5499(3) 0.3318(2) 0.0295(8) Uani 1 1 d . . . . .
H16 H 0.029836 0.554600 0.328735 0.035 Uiso 1 1 calc R . . . .
C37 C 0.7742(4) 0.2809(3) 0.3432(2) 0.0309(9) Uani 1 1 d . . . . .
H37 H 0.766755 0.212043 0.351659 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6469(3) 0.8254(3) 0.3854(2) 0.0289(8) Uani 1 1 d . . . . .
H6 H 0.655687 0.898823 0.390860 0.035 Uiso 1 1 calc R . . . .
C30 C 0.0809(4) 0.1558(3) 0.3953(2) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.100689 0.111983 0.364362 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4451(3) 0.1736(3) 0.0998(2) 0.0312(9) Uani 1 1 d . . . . .
H33 H 0.364048 0.128883 0.071664 0.037 Uiso 1 1 calc R . . . .
C42 C 0.8096(3) -0.0055(3) 0.2563(2) 0.0315(9) Uani 1 1 d . . . . .
H42 H 0.850632 -0.018246 0.295113 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5232(3) 0.1381(3) 0.1307(2) 0.0275(8) Uani 1 1 d . . . . .
H34 H 0.504837 0.062584 0.128476 0.033 Uiso 1 1 calc R . . . .
C59 C 1.2479(3) 0.7881(3) 0.0455(2) 0.0293(8) Uani 1 1 d . . . . .
C61 C 1.0529(3) 0.6461(3) 0.0472(2) 0.0314(9) Uani 1 1 d . . . . .
H61 H 0.979116 0.581483 0.022839 0.038 Uiso 1 1 calc R . . . .
C51 C 0.9886(4) 0.8070(3) 0.3135(2) 0.0352(10) Uani 1 1 d . . . . .
H51 H 1.016177 0.873329 0.347646 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4422(4) 1.0524(3) 0.3189(2) 0.0344(9) Uani 1 1 d . . . . .
C41 C 0.7438(3) -0.0919(3) 0.1986(2) 0.0306(9) Uani 1 1 d . . . . .
C23 C 0.1740(4) 0.1662(3) 0.1899(2) 0.0328(9) Uani 1 1 d . . . . .
H23 H 0.134935 0.104079 0.151513 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3670(3) 0.5822(3) 0.1183(2) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.347155 0.572159 0.070251 0.033 Uiso 1 1 calc R . . . .
C27 C 0.0252(3) 0.2772(3) 0.4896(2) 0.0340(9) Uani 1 1 d . . . . .
H27 H 0.009515 0.320674 0.523133 0.041 Uiso 1 1 calc R . . . .
C36 C 0.7949(4) 0.3722(3) 0.3920(2) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.805479 0.379972 0.439601 0.041 Uiso 1 1 calc R . . . .
C60 C 1.1411(4) 0.6906(3) 0.0135(2) 0.0330(9) Uani 1 1 d . . . . .
H60 H 1.128603 0.654078 -0.032069 0.040 Uiso 1 1 calc R . . . .
C39 C 0.6998(4) 0.0387(3) 0.1451(2) 0.0339(9) Uani 1 1 d . . . . .
H39 H 0.664948 0.053111 0.104921 0.041 Uiso 1 1 calc R . . . .
C29 C -0.0043(4) 0.1026(3) 0.4301(2) 0.0374(10) Uani 1 1 d . . . . .
H29 H -0.040184 0.023817 0.422707 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4964(4) 1.0147(3) 0.2752(2) 0.0332(9) Uani 1 1 d . . . . .
H9 H 0.537990 1.060973 0.248308 0.040 Uiso 1 1 calc R . . . .
C28 C -0.0377(4) 0.1618(3) 0.4751(2) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.3863(4) 0.8815(3) 0.3554(2) 0.0386(10) Uani 1 1 d . . . . .
H12 H 0.351021 0.838480 0.385386 0.046 Uiso 1 1 calc R . . . .
C40 C 0.6931(4) -0.0661(3) 0.1419(2) 0.0366(10) Uani 1 1 d . . . . .
H40 H 0.652900 -0.121367 0.100032 0.044 Uiso 1 1 calc R . . . .
C44 C 0.7260(4) -0.2087(3) 0.1976(3) 0.0416(11) Uani 1 1 d . . . . .
H44A H 0.783703 -0.221783 0.175911 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.642303 -0.262710 0.171766 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.740520 -0.217165 0.244339 0.062 Uiso 1 1 calc GR . . . .
C62 C 1.3456(4) 0.8355(4) 0.0091(2) 0.0439(11) Uani 1 1 d . . . . .
H62A H 1.367934 0.914168 0.011828 0.066 Uiso 1 1 calc GR . . . .
H62B H 1.314497 0.794119 -0.038843 0.066 Uiso 1 1 calc GR . . . .
H62C H 1.417646 0.828897 0.030516 0.066 Uiso 1 1 calc GR . . . .
B2 B 0.2315(4) 0.3408(3) 0.3636(2) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.3913(4) 0.9859(3) 0.3603(3) 0.0446(12) Uani 1 1 d . . . . .
H11A H 0.358682 1.011728 0.393065 0.054 Uiso 1 1 calc R . . . .
B1 B 0.4241(4) 0.7157(3) 0.3028(2) 0.0231(9) Uani 1 1 d . . . . .
B3 B 0.7562(4) 0.2439(3) 0.2088(2) 0.0261(9) Uani 1 1 d . . . . .
C13 C 0.4427(5) 1.1634(3) 0.3205(3) 0.0519(13) Uani 1 1 d . . . . .
H13A H 0.526415 1.221427 0.327358 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.410522 1.181505 0.357872 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.391363 1.159192 0.277164 0.078 Uiso 1 1 calc GR . . . .
B4 B 0.9629(4) 0.6229(3) 0.1510(2) 0.0232(9) Uani 1 1 d . . . . .
C31 C -0.1402(4) 0.1043(4) 0.5067(3) 0.0541(13) Uani 1 1 d . . . . .
H31A H -0.131187 0.155670 0.548112 0.081 Uiso 1 1 calc GR . . . .
H31B H -0.136987 0.038417 0.518371 0.081 Uiso 1 1 calc GR . . . .
H31C H -0.218744 0.081571 0.474265 0.081 Uiso 1 1 calc GR . . . .
C1S C -0.0876(4) 0.0229(4) 0.0201(3) 0.0548(14) Uani 1 1 d . . . . .
H1S H -0.148016 0.038538 0.034024 0.066 Uiso 1 1 calc R . . . .
C3S C 0.0211(5) -0.0841(4) 0.0193(3) 0.0540(14) Uani 1 1 d . . . . .
H3S H 0.035462 -0.142067 0.032671 0.065 Uiso 1 1 calc R . . . .
C2S C -0.0664(5) -0.0610(4) 0.0391(3) 0.0578(14) Uani 1 1 d . . . . .
H2S H -0.112463 -0.103354 0.066205 0.069 Uiso 1 1 calc R . . . .
H10 H 0.546(5) 0.394(4) 0.272(3) 0.087 Uiso 1 1 d DR . . . .
H11 H 0.638(5) 0.565(4) 0.234(3) 0.087 Uiso 1 1 d DR . . . .


_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 N5 2.030(3) . ?
Fe1 N3 1.955(3) . ?
Fe1 N8 2.026(3) . ?
Fe1 N10 1.887(3) . ?
Fe1 N1 2.008(3) . ?
Fe1 N6 1.977(3) . ?
Fe2 N17 2.020(3) . ?
Fe2 N19 2.001(3) . ?
Fe2 N14 1.994(3) . ?
Fe2 N11 1.921(3) . ?
Fe2 N12 1.970(3) . ?
Fe2 N16 1.978(3) . ?
N17 N18 1.373(4) . ?
N17 C50 1.327(5) . ?
N7 N6 1.364(4) . ?
N7 C21 1.343(5) . ?
N7 B2 1.567(5) . ?
N19 N20 1.367(4) . ?
N19 C53 1.335(4) . ?
N5 C14 1.373(4) . ?
N5 C18 1.353(4) . ?
N14 N15 1.371(4) . ?
N14 C35 1.325(5) . ?
N18 C52 1.345(5) . ?
N18 B4 1.569(5) . ?
N11 N10 1.293(4) . ?
N3 N4 1.359(4) . ?
N3 C4 1.336(4) . ?
N13 N12 1.366(4) . ?
N13 C34 1.353(4) . ?
N13 B3 1.576(5) . ?
N8 N9 1.377(4) . ?
N8 C22 1.332(5) . ?
N12 C32 1.346(4) . ?
N1 N2 1.372(4) . ?
N1 C1 1.335(5) . ?
N16 C45 1.374(4) . ?
N16 C49 1.362(4) . ?
N4 C6 1.345(4) . ?
N4 B1 1.562(5) . ?
N20 C55 1.344(5) . ?
N20 B4 1.573(5) . ?
N6 C19 1.337(4) . ?
N9 C24 1.345(4) . ?
N9 B2 1.565(5) . ?
N2 C3 1.336(5) . ?
N2 B1 1.585(5) . ?
N15 C37 1.338(5) . ?
N15 B3 1.578(5) . ?
C45 C46 1.386(5) . ?
C45 B3 1.613(5) . ?
C14 C15 1.397(5) . ?
C14 B1 1.608(5) . ?
C56 C57 1.398(5) . ?
C56 C61 1.401(5) . ?
C56 B4 1.611(5) . ?
C18 C17 1.399(5) . ?
C18 B2 1.623(5) . ?
C49 C48 1.395(5) . ?
C49 B4 1.632(5) . ?
C53 C54 1.385(5) . ?
C35 C36 1.385(5) . ?
C19 C20 1.376(5) . ?
C17 C16 1.377(5) . ?
C3 C2 1.378(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.396(5) . ?
C7 B1 1.618(5) . ?
C15 C16 1.371(5) . ?
C46 C47 1.381(5) . ?
C20 C21 1.379(5) . ?
C1 C2 1.387(5) . ?
C48 C47 1.379(5) . ?
C26 C25 1.406(5) . ?
C26 C27 1.382(5) . ?
C25 C30 1.393(5) . ?
C25 B2 1.622(5) . ?
C4 C5 1.383(5) . ?
C50 C51 1.388(5) . ?
C32 C33 1.378(5) . ?
C55 C54 1.375(5) . ?
C52 C51 1.369(6) . ?
C22 C23 1.386(5) . ?
C24 C23 1.369(6) . ?
C58 C57 1.393(5) . ?
C58 C59 1.375(6) . ?
C8 C9 1.391(5) . ?
C5 C6 1.373(5) . ?
C38 C43 1.402(5) . ?
C38 C39 1.402(5) . ?
C38 B3 1.632(5) . ?
C43 C42 1.380(5) . ?
C37 C36 1.383(6) . ?
C30 C29 1.396(5) . ?
C33 C34 1.369(5) . ?
C42 C41 1.381(5) . ?
C59 C60 1.387(5) . ?
C59 C62 1.511(5) . ?
C61 C60 1.378(5) . ?
C10 C9 1.389(6) . ?
C10 C11 1.372(6) . ?
C10 C13 1.511(5) . ?
C41 C40 1.390(6) . ?
C41 C44 1.513(5) . ?
C27 C28 1.387(6) . ?
C39 C40 1.392(5) . ?
C29 C28 1.381(6) . ?
C28 C31 1.511(6) . ?
C12 C11 1.392(5) . ?
C1S C3S 1.377(7) 2 ?
C1S C2S 1.377(7) . ?
C3S C2S 1.377(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N5 89.12(11) . . ?
N3 Fe1 N8 176.55(13) . . ?
N3 Fe1 N1 87.92(12) . . ?
N3 Fe1 N6 92.10(12) . . ?
N8 Fe1 N5 89.13(11) . . ?
N10 Fe1 N5 176.92(13) . . ?
N10 Fe1 N3 92.03(12) . . ?
N10 Fe1 N8 89.87(12) . . ?
N10 Fe1 N1 90.20(12) . . ?
N10 Fe1 N6 92.17(12) . . ?
N1 Fe1 N5 86.99(12) . . ?
N1 Fe1 N8 94.95(12) . . ?
N6 Fe1 N5 90.63(12) . . ?
N6 Fe1 N8 84.94(12) . . ?
N6 Fe1 N1 177.62(12) . . ?
N19 Fe2 N17 84.79(12) . . ?
N14 Fe2 N17 94.09(12) . . ?
N14 Fe2 N19 177.93(11) . . ?
N11 Fe2 N17 89.76(12) . . ?
N11 Fe2 N19 91.70(12) . . ?
N11 Fe2 N14 90.03(12) . . ?
N11 Fe2 N12 91.19(12) . . ?
N11 Fe2 N16 177.19(13) . . ?
N12 Fe2 N17 176.53(13) . . ?
N12 Fe2 N19 91.85(12) . . ?
N12 Fe2 N14 89.25(12) . . ?
N12 Fe2 N16 88.74(11) . . ?
N16 Fe2 N17 90.47(11) . . ?
N16 Fe2 N19 91.11(12) . . ?
N16 Fe2 N14 87.16(12) . . ?
N18 N17 Fe2 120.2(2) . . ?
C50 N17 Fe2 131.8(3) . . ?
C50 N17 N18 106.1(3) . . ?
N6 N7 B2 121.3(3) . . ?
C21 N7 N6 109.2(3) . . ?
C21 N7 B2 129.3(3) . . ?
N20 N19 Fe2 119.8(2) . . ?
C53 N19 Fe2 133.8(3) . . ?
C53 N19 N20 106.2(3) . . ?
C14 N5 Fe1 118.8(2) . . ?
C18 N5 Fe1 119.1(2) . . ?
C18 N5 C14 120.4(3) . . ?
N15 N14 Fe2 121.8(2) . . ?
C35 N14 Fe2 131.8(2) . . ?
C35 N14 N15 106.1(3) . . ?
N17 N18 B4 117.4(3) . . ?
C52 N18 N17 108.8(3) . . ?
C52 N18 B4 133.4(3) . . ?
N10 N11 Fe2 131.8(2) . . ?
N4 N3 Fe1 120.9(2) . . ?
C4 N3 Fe1 133.3(2) . . ?
C4 N3 N4 105.8(3) . . ?
N12 N13 B3 116.8(3) . . ?
C34 N13 N12 109.0(3) . . ?
C34 N13 B3 134.2(3) . . ?
N9 N8 Fe1 121.4(2) . . ?
C22 N8 Fe1 132.5(3) . . ?
C22 N8 N9 106.1(3) . . ?
N13 N12 Fe2 122.0(2) . . ?
C32 N12 Fe2 131.6(2) . . ?
C32 N12 N13 106.1(3) . . ?
N11 N10 Fe1 132.0(2) . . ?
N2 N1 Fe1 121.6(2) . . ?
C1 N1 Fe1 132.7(2) . . ?
C1 N1 N2 105.6(3) . . ?
C45 N16 Fe2 119.1(2) . . ?
C49 N16 Fe2 119.4(2) . . ?
C49 N16 C45 121.2(3) . . ?
N3 N4 B1 119.9(3) . . ?
C6 N4 N3 109.8(3) . . ?
C6 N4 B1 130.2(3) . . ?
N19 N20 B4 118.5(3) . . ?
C55 N20 N19 109.1(3) . . ?
C55 N20 B4 130.9(3) . . ?
N7 N6 Fe1 118.8(2) . . ?
C19 N6 Fe1 135.3(3) . . ?
C19 N6 N7 105.9(3) . . ?
N8 N9 B2 116.8(3) . . ?
C24 N9 N8 108.6(3) . . ?
C24 N9 B2 134.5(3) . . ?
N1 N2 B1 116.8(3) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 132.5(3) . . ?
N14 N15 B3 115.9(3) . . ?
C37 N15 N14 109.3(3) . . ?
C37 N15 B3 134.7(3) . . ?
N16 C45 C46 119.2(3) . . ?
N16 C45 B3 119.0(3) . . ?
C46 C45 B3 121.7(3) . . ?
N5 C14 C15 119.2(3) . . ?
N5 C14 B1 118.1(3) . . ?
C15 C14 B1 122.2(3) . . ?
C57 C56 C61 114.6(3) . . ?
C57 C56 B4 126.8(3) . . ?
C61 C56 B4 118.3(3) . . ?
N5 C18 C17 119.9(3) . . ?
N5 C18 B2 118.3(3) . . ?
C17 C18 B2 121.4(3) . . ?
N16 C49 C48 119.2(3) . . ?
N16 C49 B4 118.6(3) . . ?
C48 C49 B4 122.2(3) . . ?
N19 C53 C54 111.1(3) . . ?
N14 C35 C36 111.7(3) . . ?
N6 C19 C20 111.6(3) . . ?
C16 C17 C18 120.3(3) . . ?
N2 C3 C2 109.2(3) . . ?
C8 C7 C12 114.7(3) . . ?
C8 C7 B1 123.2(3) . . ?
C12 C7 B1 121.9(3) . . ?
C16 C15 C14 120.8(3) . . ?
C47 C46 C45 120.9(3) . . ?
C19 C20 C21 104.0(3) . . ?
N1 C1 C2 111.5(3) . . ?
C47 C48 C49 120.8(3) . . ?
C27 C26 C25 123.3(4) . . ?
C26 C25 B2 119.0(3) . . ?
C30 C25 C26 114.8(4) . . ?
C30 C25 B2 126.2(3) . . ?
N3 C4 C5 111.3(3) . . ?
N17 C50 C51 111.4(4) . . ?
N12 C32 C33 110.9(3) . . ?
N20 C55 C54 109.1(3) . . ?
C55 C54 C53 104.4(3) . . ?
N18 C52 C51 109.4(3) . . ?
N8 C22 C23 111.2(4) . . ?
N9 C24 C23 109.6(3) . . ?
N7 C21 C20 109.2(3) . . ?
C59 C58 C57 121.9(3) . . ?
C9 C8 C7 122.8(4) . . ?
C6 C5 C4 104.4(3) . . ?
C43 C38 B3 124.1(3) . . ?
C39 C38 C43 114.1(3) . . ?
C39 C38 B3 121.7(3) . . ?
C58 C57 C56 121.9(4) . . ?
C42 C43 C38 123.0(4) . . ?
C48 C47 C46 118.7(3) . . ?
C15 C16 C17 118.8(3) . . ?
N15 C37 C36 109.0(3) . . ?
N4 C6 C5 108.6(3) . . ?
C25 C30 C29 122.0(4) . . ?
C34 C33 C32 105.0(3) . . ?
C43 C42 C41 121.8(4) . . ?
N13 C34 C33 109.0(3) . . ?
C58 C59 C60 117.3(3) . . ?
C58 C59 C62 122.1(4) . . ?
C60 C59 C62 120.6(4) . . ?
C60 C61 C56 123.5(3) . . ?
C52 C51 C50 104.2(3) . . ?
C9 C10 C13 120.2(4) . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C13 122.7(4) . . ?
C42 C41 C40 116.4(3) . . ?
C42 C41 C44 121.8(4) . . ?
C40 C41 C44 121.8(4) . . ?
C24 C23 C22 104.4(3) . . ?
C3 C2 C1 104.1(3) . . ?
C26 C27 C28 120.5(4) . . ?
C37 C36 C35 103.9(4) . . ?
C61 C60 C59 120.6(4) . . ?
C40 C39 C38 122.5(4) . . ?
C28 C29 C30 121.5(4) . . ?
C10 C9 C8 121.0(4) . . ?
C27 C28 C31 120.7(4) . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 C31 121.8(4) . . ?
C11 C12 C7 122.5(4) . . ?
C41 C40 C39 121.5(4) . . ?
N7 B2 C18 111.0(3) . . ?
N7 B2 C25 107.3(3) . . ?
N9 B2 N7 104.1(3) . . ?
N9 B2 C18 103.1(3) . . ?
N9 B2 C25 117.0(3) . . ?
C25 B2 C18 113.9(3) . . ?
C10 C11 C12 121.5(4) . . ?
N4 B1 N2 104.4(3) . . ?
N4 B1 C14 110.9(3) . . ?
N4 B1 C7 107.7(3) . . ?
N2 B1 C14 102.6(3) . . ?
N2 B1 C7 114.4(3) . . ?
C14 B1 C7 116.2(3) . . ?
N13 B3 N15 103.4(3) . . ?
N13 B3 C45 109.7(3) . . ?
N13 B3 C38 110.6(3) . . ?
N15 B3 C45 106.4(3) . . ?
N15 B3 C38 113.6(3) . . ?
C45 B3 C38 112.6(3) . . ?
N18 B4 N20 102.4(3) . . ?
N18 B4 C56 116.3(3) . . ?
N18 B4 C49 107.9(3) . . ?
N20 B4 C56 110.2(3) . . ?
N20 B4 C49 108.7(3) . . ?
C56 B4 C49 110.8(3) . . ?
C3S C1S C2S 119.8(5) 2 . ?
C1S C3S C2S 119.7(5) 2 . ?
C1S C2S C3S 120.5(5) . . ?

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

data_ln582red
_database_code_depnum_ccdc_archive 'CCDC 2044411'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C31 H32 B2 Fe N10, C6 H6'
_chemical_formula_sum            'C37 H38 B2 F6 Fe N10 Sb'
_chemical_formula_weight         935.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9800(2)
_cell_length_b                   25.1657(5)
_cell_length_c                   14.4893(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.2040(10)
_cell_angle_gamma                90
_cell_volume                     3984.29(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.811
_cell_measurement_theta_min      3.777
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    8.900
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0512 before and 0.0406 after correction. The Ratio of minimum to maximum transmission is 0.8715. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6088
_reflns_number_total             7559
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+4.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
2.b Idealised Me refined as rotating group:
 N10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.78407(3) 0.49568(2) 0.63254(2) 0.04816(11) Uani 1 1 d . . . . .
Fe1 Fe 0.46218(5) 0.66219(2) 0.69340(4) 0.02523(13) Uani 1 1 d . . . . .
F1 F 0.7873(4) 0.52468(15) 0.7528(3) 0.0973(13) Uani 1 1 d . . . . .
F2 F 0.6407(3) 0.53399(16) 0.5650(3) 0.0899(12) Uani 1 1 d . . . . .
F3 F 0.8705(3) 0.55325(13) 0.6194(3) 0.0900(12) Uani 1 1 d . . . . .
F4 F 0.6954(5) 0.43856(15) 0.6470(4) 0.131(2) Uani 1 1 d . . . . .
F5 F 0.9272(4) 0.45824(19) 0.7021(3) 0.1125(16) Uani 1 1 d . . . . .
F6 F 0.7741(3) 0.46670(11) 0.5105(2) 0.0578(7) Uani 1 1 d . . . . .
N1 N 0.5738(3) 0.63795(11) 0.8275(2) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.5507(3) 0.65098(12) 0.9089(2) 0.0290(6) Uani 1 1 d . . . . .
N3 N 0.3251(3) 0.63810(12) 0.7281(2) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.3236(3) 0.65091(12) 0.8190(2) 0.0297(6) Uani 1 1 d . . . . .
N5 N 0.4479(3) 0.73419(11) 0.7475(2) 0.0268(6) Uani 1 1 d . . . . .
N6 N 0.3534(3) 0.68642(12) 0.5547(2) 0.0292(6) Uani 1 1 d . . . . .
N7 N 0.3651(3) 0.73572(12) 0.5203(2) 0.0302(6) Uani 1 1 d . . . . .
N8 N 0.5962(3) 0.68560(12) 0.6608(2) 0.0297(6) Uani 1 1 d . . . . .
N9 N 0.5915(3) 0.73502(12) 0.6211(2) 0.0304(6) Uani 1 1 d . . . . .
N10 N 0.4665(3) 0.58951(12) 0.6374(2) 0.0329(7) Uani 1 1 d . . . . .
H10A H 0.390937 0.581259 0.589571 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.488740 0.565175 0.688285 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.521630 0.589200 0.609089 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.6742(3) 0.60748(15) 0.8613(3) 0.0337(8) Uani 1 1 d . . . . .
H1 H 0.710117 0.592212 0.819983 0.040 Uiso 1 1 calc R . . . .
C2 C 0.7180(4) 0.60147(16) 0.9651(3) 0.0375(9) Uani 1 1 d . . . . .
H2 H 0.788551 0.582388 1.008241 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6365(3) 0.62936(15) 0.9924(3) 0.0345(8) Uani 1 1 d . . . . .
H3 H 0.640643 0.632611 1.059063 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2190(3) 0.61375(16) 0.6744(3) 0.0380(9) Uani 1 1 d . . . . .
H4 H 0.196468 0.599566 0.608392 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1467(4) 0.61204(18) 0.7278(3) 0.0433(10) Uani 1 1 d . . . . .
H5 H 0.066984 0.597346 0.706462 0.052 Uiso 1 1 calc R . . . .
C6 C 0.2150(3) 0.63621(16) 0.8186(3) 0.0364(8) Uani 1 1 d . . . . .
H6 H 0.190001 0.641674 0.872164 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4411(3) 0.69102(15) 1.0085(3) 0.0340(8) Uani 1 1 d . . . . .
C8 C 0.3932(4) 0.65553(17) 1.0567(3) 0.0405(9) Uani 1 1 d . . . . .
H8 H 0.340560 0.627892 1.018421 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4206(4) 0.65960(19) 1.1597(3) 0.0486(11) Uani 1 1 d . . . . .
H9 H 0.384009 0.635470 1.189426 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4998(5) 0.6979(2) 1.2194(3) 0.0525(12) Uani 1 1 d . . . . .
C11 C 0.5503(4) 0.73334(19) 1.1729(4) 0.0505(11) Uani 1 1 d . . . . .
H11 H 0.605567 0.759949 1.212232 0.061 Uiso 1 1 calc R . . . .
C12 C 0.5208(4) 0.73016(17) 1.0701(3) 0.0408(9) Uani 1 1 d . . . . .
H12 H 0.555438 0.755174 1.040249 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5327(6) 0.7008(3) 1.3326(4) 0.0767(18) Uani 1 1 d . . . . .
H13A H 0.458698 0.695929 1.344681 0.115 Uiso 1 1 calc GR . . . .
H13B H 0.569011 0.735497 1.358508 0.115 Uiso 1 1 calc GR . . . .
H13C H 0.591722 0.672678 1.367314 0.115 Uiso 1 1 calc GR . . . .
C14 C 0.4268(3) 0.73740(14) 0.8326(3) 0.0287(7) Uani 1 1 d . . . . .
C15 C 0.3855(4) 0.78542(15) 0.8554(3) 0.0366(8) Uani 1 1 d . . . . .
H15 H 0.368696 0.787921 0.913931 0.044 Uiso 1 1 calc R . . . .
C16 C 0.3687(4) 0.82911(16) 0.7943(3) 0.0401(9) Uani 1 1 d . . . . .
H16 H 0.335729 0.861075 0.807564 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4006(3) 0.82564(15) 0.7131(3) 0.0352(8) Uani 1 1 d . . . . .
H17 H 0.393845 0.856065 0.672302 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4427(3) 0.77791(14) 0.6904(3) 0.0287(7) Uani 1 1 d . . . . .
C19 C 0.5007(3) 0.82491(14) 0.5455(3) 0.0319(8) Uani 1 1 d . . . . .
C20 C 0.5720(4) 0.86471(16) 0.6115(3) 0.0402(9) Uani 1 1 d . . . . .
H20 H 0.598839 0.859595 0.682372 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6044(4) 0.91083(16) 0.5775(4) 0.0437(10) Uani 1 1 d . . . . .
H21 H 0.653167 0.936461 0.625036 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5670(4) 0.92046(15) 0.4750(3) 0.0389(9) Uani 1 1 d . . . . .
C23 C 0.4985(4) 0.88149(16) 0.4082(3) 0.0388(9) Uani 1 1 d . . . . .
H23 H 0.472062 0.886856 0.337501 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4680(3) 0.83500(15) 0.4429(3) 0.0348(8) Uani 1 1 d . . . . .
H24 H 0.422967 0.808758 0.394969 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6024(5) 0.97115(18) 0.4386(4) 0.0555(12) Uani 1 1 d . . . . .
H25A H 0.597101 0.966009 0.369904 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.686442 0.980710 0.483901 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.546696 0.999710 0.438421 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.2580(3) 0.66343(15) 0.4807(3) 0.0348(8) Uani 1 1 d . . . . .
H26 H 0.230652 0.628199 0.482768 0.042 Uiso 1 1 calc R . . . .
C27 C 0.2052(4) 0.69795(17) 0.4011(3) 0.0396(9) Uani 1 1 d . . . . .
H27 H 0.135481 0.691689 0.339888 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2746(3) 0.74359(16) 0.4289(3) 0.0354(8) Uani 1 1 d . . . . .
H28 H 0.260600 0.775201 0.389889 0.042 Uiso 1 1 calc R . . . .
C29 C 0.6994(4) 0.66253(16) 0.6652(3) 0.0371(8) Uani 1 1 d . . . . .
H29 H 0.725374 0.627580 0.689138 0.045 Uiso 1 1 calc R . . . .
C30 C 0.7619(4) 0.69716(18) 0.6297(3) 0.0434(10) Uani 1 1 d . . . . .
H30 H 0.837667 0.691060 0.624954 0.052 Uiso 1 1 calc R . . . .
C31 C 0.6916(3) 0.74235(17) 0.6027(3) 0.0388(9) Uani 1 1 d . . . . .
H31 H 0.710616 0.773671 0.575510 0.047 Uiso 1 1 calc R . . . .
C1S C 0.3557(7) 0.4963(3) 0.8377(7) 0.085(2) Uani 1 1 d . . . . .
H1S H 0.329227 0.509957 0.886459 0.102 Uiso 1 1 calc R . . . .
C2S C 0.2731(7) 0.4751(3) 0.7505(7) 0.091(2) Uani 1 1 d . . . . .
H2S H 0.188784 0.474115 0.737730 0.110 Uiso 1 1 calc R . . . .
C3S C 0.3132(8) 0.4544(3) 0.6794(6) 0.094(2) Uani 1 1 d . . . . .
H3S H 0.257046 0.439190 0.617897 0.112 Uiso 1 1 calc R . . . .
C4S C 0.4376(7) 0.4569(2) 0.7016(6) 0.0806(19) Uani 1 1 d . . . . .
H4S H 0.466622 0.443403 0.654335 0.097 Uiso 1 1 calc R . . . .
C5S C 0.5177(6) 0.4783(2) 0.7893(6) 0.0750(17) Uani 1 1 d . . . . .
H5S H 0.602544 0.479077 0.803841 0.090 Uiso 1 1 calc R . . . .
C6S C 0.4774(7) 0.4984(2) 0.8559(6) 0.0774(17) Uani 1 1 d . . . . .
H6S H 0.534013 0.514230 0.916498 0.093 Uiso 1 1 calc R . . . .
B1 B 0.4337(4) 0.68381(17) 0.8961(3) 0.0313(9) Uani 1 1 d . . . . .
B2 B 0.4743(4) 0.77076(17) 0.5924(3) 0.0313(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.875(3) . ?
Sb1 F2 1.860(3) . ?
Sb1 F3 1.835(3) . ?
Sb1 F4 1.850(3) . ?
Sb1 F5 1.851(4) . ?
Sb1 F6 1.871(3) . ?
Fe1 N1 1.951(3) . ?
Fe1 N3 1.999(3) . ?
Fe1 N5 2.009(3) . ?
Fe1 N6 1.991(3) . ?
Fe1 N8 1.942(3) . ?
Fe1 N10 2.010(3) . ?
N1 N2 1.357(4) . ?
N1 C1 1.339(5) . ?
N2 C3 1.340(5) . ?
N2 B1 1.572(5) . ?
N3 N4 1.363(4) . ?
N3 C4 1.337(5) . ?
N4 C6 1.350(5) . ?
N4 B1 1.570(5) . ?
N5 C14 1.359(5) . ?
N5 C18 1.362(5) . ?
N6 N7 1.366(4) . ?
N6 C26 1.336(5) . ?
N7 C28 1.338(5) . ?
N7 B2 1.568(5) . ?
N8 N9 1.362(4) . ?
N8 C29 1.344(5) . ?
N9 C31 1.344(5) . ?
N9 B2 1.573(5) . ?
C1 C2 1.383(6) . ?
C2 C3 1.386(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.374(6) . ?
C7 C8 1.394(6) . ?
C7 C12 1.407(6) . ?
C7 B1 1.605(5) . ?
C8 C9 1.394(6) . ?
C9 C10 1.380(7) . ?
C10 C11 1.396(7) . ?
C10 C13 1.523(6) . ?
C11 C12 1.385(6) . ?
C14 C15 1.397(5) . ?
C14 B1 1.616(6) . ?
C15 C16 1.374(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.393(5) . ?
C18 B2 1.623(6) . ?
C19 C20 1.406(5) . ?
C19 C24 1.397(6) . ?
C19 B2 1.611(5) . ?
C20 C21 1.378(6) . ?
C21 C22 1.385(6) . ?
C22 C23 1.386(6) . ?
C22 C25 1.506(6) . ?
C23 C24 1.380(5) . ?
C26 C27 1.373(6) . ?
C27 C28 1.378(6) . ?
C29 C30 1.379(6) . ?
C30 C31 1.373(6) . ?
C1S C2S 1.355(11) . ?
C1S C6S 1.372(9) . ?
C2S C3S 1.403(11) . ?
C3S C4S 1.391(10) . ?
C4S C5S 1.351(10) . ?
C5S C6S 1.341(9) . ?

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
F2 Sb1 F1 87.13(18) . . ?
F2 Sb1 F6 90.98(15) . . ?
F3 Sb1 F1 89.52(19) . . ?
F3 Sb1 F2 88.57(19) . . ?
F3 Sb1 F4 178.82(17) . . ?
F3 Sb1 F5 91.3(2) . . ?
F3 Sb1 F6 91.72(15) . . ?
F4 Sb1 F1 89.5(2) . . ?
F4 Sb1 F2 90.7(2) . . ?
F4 Sb1 F5 89.4(3) . . ?
F4 Sb1 F6 89.25(17) . . ?
F5 Sb1 F1 91.78(18) . . ?
F5 Sb1 F2 178.89(17) . . ?
F5 Sb1 F6 90.11(15) . . ?
F6 Sb1 F1 177.72(17) . . ?
N1 Fe1 N3 87.28(13) . . ?
N1 Fe1 N5 91.54(12) . . ?
N1 Fe1 N6 177.77(13) . . ?
N1 Fe1 N10 89.82(12) . . ?
N3 Fe1 N5 88.02(12) . . ?
N3 Fe1 N10 89.14(13) . . ?
N5 Fe1 N10 176.79(12) . . ?
N6 Fe1 N3 94.69(13) . . ?
N6 Fe1 N5 89.56(12) . . ?
N6 Fe1 N10 89.18(13) . . ?
N8 Fe1 N1 92.30(13) . . ?
N8 Fe1 N3 179.56(13) . . ?
N8 Fe1 N5 91.85(12) . . ?
N8 Fe1 N6 85.72(13) . . ?
N8 Fe1 N10 91.00(13) . . ?
N2 N1 Fe1 119.3(2) . . ?
C1 N1 Fe1 133.6(3) . . ?
C1 N1 N2 107.1(3) . . ?
N1 N2 B1 121.0(3) . . ?
C3 N2 N1 109.4(3) . . ?
C3 N2 B1 129.5(3) . . ?
N4 N3 Fe1 120.6(2) . . ?
C4 N3 Fe1 132.5(3) . . ?
C4 N3 N4 106.6(3) . . ?
N3 N4 B1 118.2(3) . . ?
C6 N4 N3 109.0(3) . . ?
C6 N4 B1 132.4(3) . . ?
C14 N5 Fe1 119.0(2) . . ?
C14 N5 C18 121.6(3) . . ?
C18 N5 Fe1 118.8(2) . . ?
N7 N6 Fe1 121.6(2) . . ?
C26 N6 Fe1 131.9(3) . . ?
C26 N6 N7 106.4(3) . . ?
N6 N7 B2 116.8(3) . . ?
C28 N7 N6 109.4(3) . . ?
C28 N7 B2 133.8(3) . . ?
N9 N8 Fe1 119.0(2) . . ?
C29 N8 Fe1 133.9(3) . . ?
C29 N8 N9 107.0(3) . . ?
N8 N9 B2 120.8(3) . . ?
C31 N9 N8 108.8(3) . . ?
C31 N9 B2 129.9(3) . . ?
N1 C1 C2 110.1(3) . . ?
C1 C2 C3 104.9(3) . . ?
N2 C3 C2 108.5(3) . . ?
N3 C4 C5 110.7(4) . . ?
C6 C5 C4 105.0(4) . . ?
N4 C6 C5 108.7(4) . . ?
C8 C7 C12 116.3(4) . . ?
C8 C7 B1 125.0(4) . . ?
C12 C7 B1 117.6(4) . . ?
C9 C8 C7 121.6(4) . . ?
C10 C9 C8 121.5(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C13 121.0(5) . . ?
C11 C10 C13 121.2(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C7 122.0(4) . . ?
N5 C14 C15 118.8(3) . . ?
N5 C14 B1 118.9(3) . . ?
C15 C14 B1 121.8(3) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 118.7(4) . . ?
C16 C17 C18 120.6(4) . . ?
N5 C18 C17 119.0(3) . . ?
N5 C18 B2 118.2(3) . . ?
C17 C18 B2 122.6(3) . . ?
C20 C19 B2 119.0(3) . . ?
C24 C19 C20 115.0(3) . . ?
C24 C19 B2 125.8(3) . . ?
C21 C20 C19 122.5(4) . . ?
C20 C21 C22 121.1(4) . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C25 120.6(4) . . ?
C23 C22 C25 121.8(4) . . ?
C24 C23 C22 121.0(4) . . ?
C23 C24 C19 122.8(4) . . ?
N6 C26 C27 110.3(3) . . ?
C26 C27 C28 105.5(3) . . ?
N7 C28 C27 108.2(3) . . ?
N8 C29 C30 109.8(4) . . ?
C31 C30 C29 105.4(4) . . ?
N9 C31 C30 108.9(4) . . ?
C2S C1S C6S 120.4(7) . . ?
C1S C2S C3S 119.4(7) . . ?
C4S C3S C2S 118.0(7) . . ?
C5S C4S C3S 121.1(7) . . ?
C6S C5S C4S 120.0(7) . . ?
C5S C6S C1S 121.0(7) . . ?
N2 B1 C7 105.3(3) . . ?
N2 B1 C14 109.9(3) . . ?
N4 B1 N2 104.8(3) . . ?
N4 B1 C7 117.6(3) . . ?
N4 B1 C14 101.7(3) . . ?
C7 B1 C14 116.9(3) . . ?
N7 B2 N9 105.4(3) . . ?
N7 B2 C18 102.5(3) . . ?
N7 B2 C19 116.7(3) . . ?
N9 B2 C18 109.5(3) . . ?
N9 B2 C19 106.7(3) . . ?
C19 B2 C18 115.6(3) . . ?

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

data_mo_ln512_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2044412'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 B2 Br Fe N9, 2(C6 H6)'
_chemical_formula_sum            'C43 H41 B2 Br Fe N9'
_chemical_formula_weight         841.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.252(5)
_cell_length_b                   12.025(5)
_cell_length_c                   18.400(8)
_cell_angle_alpha                104.192(5)
_cell_angle_beta                 92.618(5)
_cell_angle_gamma                112.901(5)
_cell_volume                     2000.3(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.741
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             7875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.433
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+1.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C31(H31a,H31b,H31c)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C8S(H8S), C9S(H9S),
  C10S(H10S), C11S(H11S), C12S(H12S)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.23770(5) 0.50064(5) 0.51342(2) 0.02873(14) Uani 1 1 d . . . . .
Fe1 Fe 0.30581(6) 0.56253(6) 0.65179(3) 0.01886(16) Uani 1 1 d . . . . .
N1 N 0.3585(3) 0.6230(3) 0.77718(17) 0.0179(8) Uani 1 1 d . . . . .
N2 N 0.3372(3) 0.3601(3) 0.70797(17) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.3782(3) 0.4248(3) 0.65538(18) 0.0218(8) Uani 1 1 d . . . . .
N4 N 0.0960(3) 0.3687(3) 0.71867(17) 0.0196(8) Uani 1 1 d . . . . .
N5 N 0.1084(3) 0.4312(3) 0.66463(18) 0.0216(8) Uani 1 1 d . . . . .
N6 N 0.5621(3) 0.8090(3) 0.70497(17) 0.0191(8) Uani 1 1 d . . . . .
N7 N 0.5109(3) 0.6928(3) 0.65401(18) 0.0209(8) Uani 1 1 d . . . . .
N8 N 0.3255(3) 0.8284(3) 0.71930(17) 0.0193(8) Uani 1 1 d . . . . .
N9 N 0.2462(3) 0.7149(3) 0.66602(17) 0.0198(8) Uani 1 1 d . . . . .
C1 C 0.3061(4) 0.5344(4) 0.8151(2) 0.0187(9) Uani 1 1 d . . . . .
C2 C 0.3027(4) 0.5733(4) 0.8921(2) 0.0235(10) Uani 1 1 d . . . . .
H2 H 0.263794 0.512187 0.918629 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3554(4) 0.7000(4) 0.9309(2) 0.0248(10) Uani 1 1 d . . . . .
H3 H 0.351335 0.726504 0.983471 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4137(4) 0.7870(4) 0.8916(2) 0.0223(10) Uani 1 1 d . . . . .
H4 H 0.452278 0.874357 0.917733 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4169(4) 0.7485(4) 0.8143(2) 0.0170(9) Uani 1 1 d . . . . .
C6 C 0.4535(4) 0.3736(4) 0.6128(2) 0.0255(10) Uani 1 1 d . . . . .
H6 H 0.494975 0.400491 0.571593 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4633(4) 0.2765(4) 0.6363(2) 0.0284(11) Uani 1 1 d . . . . .
H7 H 0.510941 0.225046 0.615594 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3888(4) 0.2706(4) 0.6964(2) 0.0250(10) Uani 1 1 d . . . . .
H8 H 0.375687 0.212724 0.725395 0.030 Uiso 1 1 calc R . . . .
C9 C -0.0263(4) 0.4021(4) 0.6333(2) 0.0279(11) Uani 1 1 d . . . . .
H9 H -0.050071 0.430957 0.593094 0.033 Uiso 1 1 calc R . . . .
C10 C -0.1245(5) 0.3251(4) 0.6675(2) 0.0322(11) Uani 1 1 d . . . . .
H10 H -0.226105 0.291900 0.656309 0.039 Uiso 1 1 calc R . . . .
C11 C -0.0440(4) 0.3062(4) 0.7218(2) 0.0273(11) Uani 1 1 d . . . . .
H11 H -0.081072 0.257323 0.755575 0.033 Uiso 1 1 calc R . . . .
C12 C 0.2161(4) 0.2877(4) 0.8157(2) 0.0215(10) Uani 1 1 d . . . . .
C13 C 0.1052(5) 0.1670(4) 0.7982(2) 0.0306(11) Uani 1 1 d . . . . .
H13 H 0.031229 0.141184 0.756676 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1001(5) 0.0838(4) 0.8400(3) 0.0369(12) Uani 1 1 d . . . . .
H14 H 0.021165 0.003665 0.827202 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2065(6) 0.1143(5) 0.8994(3) 0.0360(12) Uani 1 1 d . . . . .
C16 C 0.3202(5) 0.2313(4) 0.9151(2) 0.0367(12) Uani 1 1 d . . . . .
H16 H 0.397206 0.254136 0.954350 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3246(5) 0.3156(4) 0.8751(2) 0.0294(11) Uani 1 1 d . . . . .
H17 H 0.404072 0.395408 0.888406 0.035 Uiso 1 1 calc R . . . .
C18 C 0.2015(6) 0.0224(5) 0.9437(3) 0.0601(17) Uani 1 1 d . . . . .
H18A H 0.174093 0.048452 0.993273 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.296317 0.021419 0.951060 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.130967 -0.062130 0.915552 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.6116(4) 0.6927(4) 0.6104(2) 0.0277(11) Uani 1 1 d . . . . .
H19 H 0.603798 0.622911 0.569821 0.033 Uiso 1 1 calc R . . . .
C20 C 0.7279(4) 0.8073(4) 0.6321(2) 0.0303(11) Uani 1 1 d . . . . .
H20 H 0.813532 0.831891 0.610576 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6925(4) 0.8786(4) 0.6923(2) 0.0277(11) Uani 1 1 d . . . . .
H21 H 0.751195 0.963352 0.720226 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1224(4) 0.7183(4) 0.6434(2) 0.0283(11) Uani 1 1 d . . . . .
H22 H 0.047657 0.652869 0.605697 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1186(5) 0.8308(4) 0.6826(2) 0.0298(11) Uani 1 1 d . . . . .
H23 H 0.042991 0.856796 0.677624 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2477(4) 0.8968(4) 0.7304(2) 0.0250(10) Uani 1 1 d . . . . .
H24 H 0.277101 0.977714 0.765590 0.030 Uiso 1 1 calc R . . . .
C25 C 0.5696(4) 0.9925(4) 0.8110(2) 0.0216(10) Uani 1 1 d . . . . .
C26 C 0.5711(5) 1.0956(4) 0.7888(2) 0.0286(11) Uani 1 1 d . . . . .
H26 H 0.501507 1.082076 0.747915 0.034 Uiso 1 1 calc R . . . .
C27 C 0.6710(5) 1.2178(4) 0.8246(3) 0.0306(11) Uani 1 1 d . . . . .
H27 H 0.666059 1.285704 0.808708 0.037 Uiso 1 1 calc R . . . .
C28 C 0.7776(5) 1.2423(4) 0.8829(2) 0.0299(11) Uani 1 1 d . . . . .
C29 C 0.7794(5) 1.1399(4) 0.9040(2) 0.0328(12) Uani 1 1 d . . . . .
H29 H 0.851919 1.153175 0.943286 0.039 Uiso 1 1 calc R . . . .
C30 C 0.6782(4) 1.0188(4) 0.8694(2) 0.0278(11) Uani 1 1 d . . . . .
H30 H 0.682730 0.951315 0.885900 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8889(5) 1.3736(4) 0.9206(3) 0.0520(15) Uani 1 1 d . . . . .
H31A H 0.899946 1.424020 0.886169 0.078 Uiso 1 1 d R . . . .
H31B H 0.978716 1.370500 0.933990 0.078 Uiso 1 1 d R . . . .
H31C H 0.858906 1.410160 0.965520 0.078 Uiso 1 1 d R . . . .
B1 B 0.2382(5) 0.3862(4) 0.7671(2) 0.0190(11) Uani 1 1 d . . . . .
B2 B 0.4701(5) 0.8479(4) 0.7651(2) 0.0177(11) Uani 1 1 d . . . . .
C1S C 0.9539(5) 0.6379(5) 0.8071(3) 0.0428(13) Uani 1 1 d . . . . .
H1S H 1.031540 0.629476 0.783666 0.051 Uiso 1 1 calc R . . . .
C2S C 0.9681(5) 0.6782(4) 0.8849(3) 0.0407(13) Uani 1 1 d . . . . .
H2S H 1.056051 0.698530 0.915451 0.049 Uiso 1 1 calc R . . . .
C3S C 0.8553(6) 0.6889(5) 0.9183(3) 0.0481(14) Uani 1 1 d . . . . .
H3S H 0.864928 0.716089 0.972027 0.058 Uiso 1 1 calc R . . . .
C4S C 0.7280(6) 0.6605(5) 0.8745(3) 0.0571(16) Uani 1 1 d . . . . .
H4S H 0.649972 0.668297 0.897804 0.068 Uiso 1 1 calc R . . . .
C5S C 0.7147(6) 0.6208(5) 0.7968(3) 0.0627(17) Uani 1 1 d . . . . .
H5S H 0.627065 0.600764 0.766049 0.075 Uiso 1 1 calc R . . . .
C6S C 0.8276(6) 0.6101(6) 0.7636(3) 0.0571(17) Uani 1 1 d . . . . .
H6S H 0.818100 0.583127 0.709888 0.069 Uiso 1 1 calc R . . . .
C7S C 0.3709(5) 0.9102(5) 0.5055(3) 0.0405(13) Uani 1 1 d . . . . .
H7S H 0.281534 0.847623 0.508981 0.049 Uiso 1 1 calc R . . . .
C8S C 0.4949(5) 0.9248(5) 0.5467(3) 0.0393(13) Uani 1 1 d . . . . .
H8S H 0.491229 0.873615 0.579204 0.047 Uiso 1 1 calc R . . . .
C9S C 0.6246(5) 1.0147(5) 0.5404(3) 0.0456(14) Uani 1 1 d . . . . .
H9S H 0.710872 1.024472 0.568016 0.055 Uiso 1 1 calc R . . . .
C10S C 0.0917(5) 1.0138(5) 0.5614(3) 0.0416(13) Uani 1 1 d . . . . .
H10S H 0.155057 1.023160 0.603944 0.050 Uiso 1 1 calc R . . . .
C11S C 0.0148(5) 0.8967(4) 0.5119(3) 0.0347(12) Uani 1 1 d . . . . .
H11S H 0.025397 0.825558 0.520313 0.042 Uiso 1 1 calc R . . . .
C12S C -0.0783(5) 0.8815(5) 0.4498(3) 0.0370(12) Uani 1 1 d . . . . .
H12S H -0.132161 0.800460 0.415403 0.044 Uiso 1 1 calc R . . . .


_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
Br1 Fe1 2.4552(13) . ?
Fe1 N1 2.214(3) . ?
Fe1 N3 2.074(3) . ?
Fe1 N5 2.094(3) . ?
Fe1 N7 2.067(3) . ?
Fe1 N9 2.109(3) . ?
N1 C1 1.366(5) . ?
N1 C5 1.362(5) . ?
N2 N3 1.368(4) . ?
N2 C8 1.351(5) . ?
N2 B1 1.579(5) . ?
N3 C6 1.334(5) . ?
N4 N5 1.369(4) . ?
N4 C11 1.348(5) . ?
N4 B1 1.585(5) . ?
N5 C9 1.347(5) . ?
N6 N7 1.359(4) . ?
N6 C21 1.340(5) . ?
N6 B2 1.586(5) . ?
N7 C19 1.337(5) . ?
N8 N9 1.376(4) . ?
N8 C24 1.340(5) . ?
N8 B2 1.576(5) . ?
N9 C22 1.336(5) . ?
C1 C2 1.386(5) . ?
C1 B1 1.627(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 B2 1.616(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(6) . ?
C12 C17 1.403(5) . ?
C12 B1 1.606(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 C16 1.384(6) . ?
C15 C18 1.515(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 C30 1.394(5) . ?
C25 B2 1.612(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(6) . ?
C28 C29 1.385(6) . ?
C28 C31 1.505(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9601 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9599 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.376(6) . ?
C1S C6S 1.365(6) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.369(6) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.374(7) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.375(7) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.367(7) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.376(6) . ?
C7S C9S 1.371(6) 2_676 ?
C8S H8S 0.9500 . ?
C8S C9S 1.381(6) . ?
C9S H9S 0.9500 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.370(6) . ?
C10S C12S 1.379(6) 2_576 ?
C11S H11S 0.9500 . ?
C11S C12S 1.384(6) . ?
C12S H12S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 Br1 176.82(9) . . ?
N3 Fe1 Br1 97.02(9) . . ?
N3 Fe1 N1 85.86(12) . . ?
N3 Fe1 N5 84.71(13) . . ?
N3 Fe1 N9 171.15(12) . . ?
N5 Fe1 Br1 92.22(9) . . ?
N5 Fe1 N1 86.70(12) . . ?
N5 Fe1 N9 96.53(13) . . ?
N7 Fe1 Br1 95.34(9) . . ?
N7 Fe1 N1 85.89(12) . . ?
N7 Fe1 N3 91.94(13) . . ?
N7 Fe1 N5 172.07(13) . . ?
N7 Fe1 N9 85.69(13) . . ?
N9 Fe1 Br1 91.70(9) . . ?
N9 Fe1 N1 85.46(12) . . ?
C1 N1 Fe1 118.4(3) . . ?
C5 N1 Fe1 118.8(3) . . ?
C5 N1 C1 121.5(3) . . ?
N3 N2 B1 123.1(3) . . ?
C8 N2 N3 108.3(3) . . ?
C8 N2 B1 128.5(3) . . ?
N2 N3 Fe1 118.8(2) . . ?
C6 N3 Fe1 134.3(3) . . ?
C6 N3 N2 106.6(3) . . ?
N5 N4 B1 118.4(3) . . ?
C11 N4 N5 109.2(3) . . ?
C11 N4 B1 132.3(3) . . ?
N4 N5 Fe1 122.3(2) . . ?
C9 N5 Fe1 130.9(3) . . ?
C9 N5 N4 106.3(3) . . ?
N7 N6 B2 121.9(3) . . ?
C21 N6 N7 108.9(3) . . ?
C21 N6 B2 129.1(3) . . ?
N6 N7 Fe1 119.9(2) . . ?
C19 N7 Fe1 133.2(3) . . ?
C19 N7 N6 106.8(3) . . ?
N9 N8 B2 119.1(3) . . ?
C24 N8 N9 109.0(3) . . ?
C24 N8 B2 131.0(3) . . ?
N8 N9 Fe1 121.0(2) . . ?
C22 N9 Fe1 130.9(3) . . ?
C22 N9 N8 106.5(3) . . ?
N1 C1 C2 119.0(4) . . ?
N1 C1 B1 118.8(3) . . ?
C2 C1 B1 122.0(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.1(4) . . ?
N1 C5 B2 118.6(3) . . ?
C4 C5 B2 121.9(4) . . ?
N3 C6 H6 124.4 . . ?
N3 C6 C7 111.1(4) . . ?
C7 C6 H6 124.4 . . ?
C6 C7 H7 127.7 . . ?
C8 C7 C6 104.5(4) . . ?
C8 C7 H7 127.7 . . ?
N2 C8 C7 109.4(4) . . ?
N2 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
N5 C9 H9 124.7 . . ?
N5 C9 C10 110.7(4) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 H10 127.4 . . ?
C9 C10 C11 105.3(4) . . ?
C11 C10 H10 127.4 . . ?
N4 C11 C10 108.5(4) . . ?
N4 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C13 C12 C17 115.3(4) . . ?
C13 C12 B1 125.5(4) . . ?
C17 C12 B1 118.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.0(4) . . ?
C14 C15 C18 121.5(5) . . ?
C16 C15 C18 121.5(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 118.8 . . ?
C16 C17 C12 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19 124.6 . . ?
N7 C19 C20 110.8(4) . . ?
C20 C19 H19 124.6 . . ?
C19 C20 H20 127.7 . . ?
C19 C20 C21 104.6(4) . . ?
C21 C20 H20 127.7 . . ?
N6 C21 C20 109.0(4) . . ?
N6 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N9 C22 H22 124.8 . . ?
N9 C22 C23 110.4(4) . . ?
C23 C22 H22 124.8 . . ?
C22 C23 H23 127.4 . . ?
C24 C23 C22 105.1(4) . . ?
C24 C23 H23 127.4 . . ?
N8 C24 C23 109.0(4) . . ?
N8 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 B2 124.2(4) . . ?
C30 C25 B2 119.2(4) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C31 121.7(4) . . ?
C29 C28 C27 117.0(4) . . ?
C29 C28 C31 121.3(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.1(4) . . ?
C29 C30 H30 118.9 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 B1 N4 106.1(3) . . ?
N2 B1 C1 110.4(3) . . ?
N2 B1 C12 105.8(3) . . ?
N4 B1 C1 103.2(3) . . ?
N4 B1 C12 114.8(3) . . ?
C12 B1 C1 116.2(3) . . ?
N6 B2 C5 110.7(3) . . ?
N6 B2 C25 104.8(3) . . ?
N8 B2 N6 107.2(3) . . ?
N8 B2 C5 102.9(3) . . ?
N8 B2 C25 113.9(3) . . ?
C25 B2 C5 117.1(3) . . ?
C2S C1S H1S 120.2 . . ?
C6S C1S H1S 120.2 . . ?
C6S C1S C2S 119.7(5) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S C1S 119.8(5) . . ?
C3S C2S H2S 120.1 . . ?
C2S C3S H3S 119.8 . . ?
C2S C3S C4S 120.5(5) . . ?
C4S C3S H3S 119.8 . . ?
C3S C4S H4S 120.3 . . ?
C3S C4S C5S 119.4(5) . . ?
C5S C4S H4S 120.3 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0(5) . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S C5S 120.7(5) . . ?
C1S C6S H6S 119.7 . . ?
C5S C6S H6S 119.7 . . ?
C8S C7S H7S 119.7 . . ?
C9S C7S H7S 119.7 2_676 . ?
C9S C7S C8S 120.5(5) 2_676 . ?
C7S C8S H8S 120.3 . . ?
C7S C8S C9S 119.4(5) . . ?
C9S C8S H8S 120.3 . . ?
C7S C9S C8S 120.1(5) 2_676 . ?
C7S C9S H9S 119.9 2_676 . ?
C8S C9S H9S 119.9 . . ?
C11S C10S H10S 119.5 . . ?
C11S C10S C12S 120.9(4) . 2_576 ?
C12S C10S H10S 119.5 2_576 . ?
C10S C11S H11S 119.9 . . ?
C10S C11S C12S 120.2(5) . . ?
C12S C11S H11S 119.9 . . ?
C10S C12S C11S 118.9(4) 2_576 . ?
C10S C12S H12S 120.6 2_576 . ?
C11S C12S H12S 120.6 . . ?

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

data_ln582yellow
_database_code_depnum_ccdc_archive 'CCDC 2044413'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 B2 F Fe N9'
_chemical_formula_sum            'C31 H29 B2 F Fe N9'
_chemical_formula_weight         624.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.2450(4)
_cell_length_b                   19.3287(10)
_cell_length_c                   18.0484(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2876.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.913
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0594 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.8559. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.211
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         3.439
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2721
_reflns_number_total             3656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.073
_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)+(0.0717P)²+0.6681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50682(5) 0.250000 0.49905(2) 0.02174(14) Uani 1 2 d S T P . .
F1 F 0.4154(2) 0.250000 0.59173(9) 0.0356(4) Uani 1 2 d S T P . .
N1 N 0.3574(2) 0.33065(8) 0.45993(9) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.4181(2) 0.38202(8) 0.41586(8) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.6720(2) 0.32741(9) 0.52428(9) 0.0256(4) Uani 1 1 d . . . . .
N4 N 0.69430(19) 0.38069(8) 0.47601(9) 0.0227(3) Uani 1 1 d . . . . .
N5 N 0.6181(3) 0.250000 0.38867(12) 0.0194(4) Uani 1 2 d S T P . .
C1 C 0.1968(3) 0.33946(11) 0.46149(12) 0.0319(5) Uani 1 1 d . . . . .
H1 H 0.123652 0.311599 0.489098 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1519(3) 0.39451(12) 0.41755(12) 0.0325(5) Uani 1 1 d . . . . .
H2 H 0.045392 0.411321 0.408617 0.039 Uiso 1 1 calc R . . . .
C3 C 0.2952(3) 0.41976(11) 0.38948(11) 0.0279(4) Uani 1 1 d . . . . .
H3 H 0.305249 0.457904 0.356603 0.034 Uiso 1 1 calc R . . . .
C4 C 0.7561(3) 0.34242(12) 0.58520(11) 0.0331(5) Uani 1 1 d . . . . .
H4 H 0.761171 0.314007 0.628089 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8349(3) 0.40486(12) 0.57736(12) 0.0332(5) Uani 1 1 d . . . . .
H5 H 0.903593 0.427152 0.612235 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7921(2) 0.42785(11) 0.50778(11) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.826046 0.470110 0.485831 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6624(2) 0.45508(10) 0.36164(10) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.5985(2) 0.51832(11) 0.38648(11) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.510863 0.517594 0.420616 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6583(3) 0.58180(10) 0.36322(11) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.610734 0.623246 0.381368 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7870(3) 0.58538(10) 0.31361(11) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.8543(3) 0.52353(11) 0.28929(11) 0.0278(4) Uani 1 1 d . . . . .
H11 H 0.943360 0.524415 0.255930 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7930(2) 0.46043(10) 0.31313(10) 0.0249(4) Uani 1 1 d . . . . .
H12 H 0.842342 0.419145 0.295587 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8532(3) 0.65433(11) 0.28998(14) 0.0402(6) Uani 1 1 d . . . . .
H13A H 0.907233 0.676521 0.332106 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.764186 0.683777 0.272680 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.931477 0.647670 0.249735 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.6328(2) 0.31165(9) 0.35246(10) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.6497(3) 0.31145(10) 0.27524(11) 0.0258(4) Uani 1 1 d . . . . .
H15 H 0.656844 0.354035 0.249163 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6562(4) 0.250000 0.23692(15) 0.0312(7) Uani 1 2 d S T P . .
H16 H 0.664940 0.250000 0.184435 0.037 Uiso 1 2 calc RS T P . .
B1 B 0.6057(3) 0.38323(11) 0.39846(12) 0.0221(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 F1 1.8349(16) . ?
Fe1 N1 2.1086(17) 7_565 ?
Fe1 N1 2.1086(17) . ?
Fe1 N3 2.0737(18) . ?
Fe1 N3 2.0737(17) 7_565 ?
Fe1 N5 2.193(2) . ?
N1 N2 1.367(2) . ?
N1 C1 1.335(3) . ?
N2 C3 1.336(3) . ?
N2 B1 1.579(3) . ?
N3 N4 1.361(2) . ?
N3 C4 1.332(3) . ?
N4 C6 1.345(3) . ?
N4 B1 1.580(3) . ?
N5 C14 1.365(2) 7_565 ?
N5 C14 1.365(2) . ?
C1 C2 1.378(3) . ?
C2 C3 1.375(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.378(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.392(3) . ?
C7 B1 1.609(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.389(3) . ?
C10 C13 1.502(3) . ?
C11 C12 1.388(3) . ?
C14 C15 1.401(3) . ?
C14 B1 1.629(3) . ?
C15 C16 1.375(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Fe1 N1 93.74(6) . . ?
F1 Fe1 N1 93.74(6) . 7_565 ?
F1 Fe1 N3 93.99(6) . 7_565 ?
F1 Fe1 N3 93.99(6) . . ?
F1 Fe1 N5 179.54(8) . . ?
N1 Fe1 N1 95.34(9) . 7_565 ?
N1 Fe1 N5 86.57(6) . . ?
N1 Fe1 N5 86.57(6) 7_565 . ?
N3 Fe1 N1 172.13(7) . 7_565 ?
N3 Fe1 N1 85.63(7) . . ?
N3 Fe1 N1 85.63(7) 7_565 7_565 ?
N3 Fe1 N1 172.13(7) 7_565 . ?
N3 Fe1 N3 92.36(10) 7_565 . ?
N3 Fe1 N5 85.69(6) 7_565 . ?
N3 Fe1 N5 85.69(6) . . ?
N2 N1 Fe1 121.20(12) . . ?
C1 N1 Fe1 131.80(14) . . ?
C1 N1 N2 106.41(16) . . ?
N1 N2 B1 119.02(15) . . ?
C3 N2 N1 109.05(16) . . ?
C3 N2 B1 131.61(17) . . ?
N4 N3 Fe1 119.61(12) . . ?
C4 N3 Fe1 132.88(15) . . ?
C4 N3 N4 107.04(17) . . ?
N3 N4 B1 121.87(16) . . ?
C6 N4 N3 108.72(16) . . ?
C6 N4 B1 129.32(16) . . ?
C14 N5 Fe1 118.18(11) . . ?
C14 N5 Fe1 118.18(11) 7_565 . ?
C14 N5 C14 121.7(2) 7_565 . ?
N1 C1 C2 110.68(19) . . ?
C3 C2 C1 104.77(19) . . ?
N2 C3 C2 109.06(19) . . ?
N3 C4 C5 110.58(19) . . ?
C4 C5 C6 104.79(19) . . ?
N4 C6 C5 108.87(19) . . ?
C8 C7 B1 120.71(17) . . ?
C12 C7 C8 115.22(18) . . ?
C12 C7 B1 123.27(17) . . ?
C9 C8 C7 122.71(19) . . ?
C8 C9 C10 120.65(18) . . ?
C9 C10 C13 120.30(19) . . ?
C11 C10 C9 117.75(18) . . ?
C11 C10 C13 121.9(2) . . ?
C12 C11 C10 120.85(19) . . ?
C11 C12 C7 122.80(19) . . ?
N5 C14 C15 118.88(17) . . ?
N5 C14 B1 119.04(16) . . ?
C15 C14 B1 121.55(16) . . ?
C16 C15 C14 120.44(18) . . ?
C15 C16 C15 119.4(3) 7_565 . ?
N2 B1 N4 106.05(14) . . ?
N2 B1 C7 112.30(15) . . ?
N2 B1 C14 102.91(15) . . ?
N4 B1 C7 104.99(15) . . ?
N4 B1 C14 111.21(15) . . ?
C7 B1 C14 118.86(16) . . ?

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

data_ln620_nh_sq
_database_code_depnum_ccdc_archive 'CCDC 2044410'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 B2 Fe N10 O'
_chemical_formula_sum            'C45 H50 B2 Fe N10 O'
_chemical_formula_weight         824.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.7182(7)
_cell_length_b                   24.1607(11)
_cell_length_c                   23.6620(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.957(3)
_cell_angle_gamma                90
_cell_volume                     10570.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.204
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0798 before and 0.0659 after correction. The Ratio of minimum to maximum transmission is 0.7379. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19096
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.348
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13918
_reflns_number_total             19096
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         19096
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1188P)²+1.7449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66A-C70A \\sim C70A-C68A \\sim C66-C70 \\sim C68-C70
 with sigma of 0.02
 C11-C13 \\sim C9-C13 \\sim C13A-C11A \\sim C9A-C13A
 with sigma of 0.02
 C7-B1 \\sim C7A-B1
 with sigma of 0.02
 C13A-C10A \\sim C13-C10
 with sigma of 0.01
 C64-B4 \\sim C64A-B4
 with sigma of 0.02
 C70A-C67A \\sim C70-C67
 with sigma of 0.01
 Fe1-H10 \\sim H20-Fe2
 with sigma of 0.02
 C90A-C81 \\sim C90-C81 \\sim C88A-C81 \\sim C88-C81 \\sim C89A-C81 \\sim
C89-C81
 with sigma of 0.02
 C89A-C90A \\sim C89-C90 \\sim C90A-C88A \\sim C90-C88 \\sim C88A-C89A \\sim
C88-C89
 with sigma of 0.02
 C90A-C87 \\sim C90-C87 \\sim C88A-C87 \\sim C88-C87 \\sim C89A-C87 \\sim
C89-C87
 with sigma of 0.01
3. Restrained planarity
 C10, C11, C12, C7, C8, C9, C13
 with sigma of 0.1
 C13A, C11A, C12A, C8A, C7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C7 \\sim C8 \\sim C9 \\sim C13 \\sim C11A \\sim
C12A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C13A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C64A
\\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C89A) \\sim Ueq, Uanis(C88A) \\sim Ueq, Uanis(C90A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C64A)=Sof(C69A)=Sof(H69A)=Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(C66A)=
 Sof(H66A)=Sof(C65A)=Sof(H65A)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(2)
 Sof(C64)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=Sof(C67)=Sof(C66)=Sof(H66)=
 Sof(C65)=Sof(H65)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(2)
 Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C88A)=Sof(H88D)=Sof(H88E)=
 Sof(H88F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(3)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(3)
6.a Me refined with riding coordinates:
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C89A(H89D,H89E,
 H89F), C88A(H88D,H88E,H88F), C90A(H90D,H90E,H90F)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C8(H8),
 C9(H9), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20A), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C35(H35), C37(H37),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
 C54(H54), C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C69(H69), C68(H68),
  C66(H66), C65(H65), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C80(H80), C82(H82), C11A(H11A), C12A(H12A), C8A(H8A), C9A(H9A),
 C69A(H69A), C68A(H68A), C66A(H66A), C65A(H65A)
6.c Fitted hexagon refined as free rotating group:
 C10(C11,C12,C7,C8,C9), C64(C69,C68,C67,C66,C65), C11A(C12A,C7A,C8A,C9A,C10A),
 C64A(C69A,C68A,C67A,C66A,C65A)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C58(H58A,H58B,H58C), C70(H70A,H70B,H70C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C13A(H13D,H13E,H13F), C70A(H70D,H70E,
 H70F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57738(2) 0.12409(2) 0.62012(2) 0.03117(12) Uani 1 1 d D . . . .
O1 O 0.69965(15) 0.28430(10) 0.65347(12) 0.0595(7) Uani 1 1 d . . . . .
N1 N 0.55469(13) 0.15776(10) 0.54177(10) 0.0339(5) Uani 1 1 d . . . . .
N2 N 0.48522(14) 0.15857(11) 0.51302(10) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.49636(13) 0.16986(10) 0.63714(10) 0.0338(5) Uani 1 1 d . . . . .
N4 N 0.43166(13) 0.16900(11) 0.60176(10) 0.0360(5) Uani 1 1 d . . . . .
N5 N 0.50962(13) 0.06034(10) 0.59282(9) 0.0331(5) Uani 1 1 d . . . . .
N6 N 0.59171(13) 0.08950(10) 0.69619(10) 0.0349(5) Uani 1 1 d . . . . .
N7 N 0.60442(14) 0.03446(11) 0.70123(10) 0.0371(5) Uani 1 1 d . . . . .
N8 N 0.65925(13) 0.07936(10) 0.60061(10) 0.0347(5) Uani 1 1 d . . . . .
N9 N 0.66564(14) 0.02450(11) 0.61399(10) 0.0370(5) Uani 1 1 d . . . . .
N10 N 0.63947(14) 0.18254(11) 0.64275(10) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.59637(18) 0.18078(14) 0.50834(14) 0.0435(7) Uani 1 1 d . . . . .
H1 H 0.646921 0.186666 0.518525 0.052 Uiso 1 1 calc R . . . .
C2 C 0.5559(2) 0.19529(16) 0.45593(14) 0.0520(8) Uani 1 1 d . . . . .
H2 H 0.572669 0.211739 0.423973 0.062 Uiso 1 1 calc R . . . .
C3 C 0.4864(2) 0.18052(16) 0.46081(14) 0.0498(8) Uani 1 1 d . . . . .
H3 H 0.445478 0.185047 0.431925 0.060 Uiso 1 1 calc R . . . .
C4 C 0.49136(17) 0.20870(12) 0.67650(12) 0.0359(6) Uani 1 1 d . . . . .
H4 H 0.529328 0.218580 0.706276 0.043 Uiso 1 1 calc R . . . .
C5 C 0.42308(19) 0.23267(13) 0.66798(13) 0.0421(7) Uani 1 1 d . . . . .
H5 H 0.405202 0.260840 0.690054 0.050 Uiso 1 1 calc R . . . .
C6 C 0.38712(17) 0.20622(13) 0.62012(12) 0.0397(6) Uani 1 1 d . . . . .
H6 H 0.338646 0.213220 0.602931 0.048 Uiso 1 1 calc R . . . .
C10 C 0.19724(17) 0.1641(3) 0.4604(2) 0.0719(17) Uani 0.613(6) 1 d D U P A 1
C11 C 0.2138(2) 0.1222(2) 0.5005(2) 0.0589(16) Uani 0.613(6) 1 d DG U P A 1
H11 H 0.176468 0.099237 0.510488 0.071 Uiso 0.613(6) 1 calc R . P A 1
C12 C 0.2850(3) 0.11376(19) 0.5260(2) 0.0476(13) Uani 0.613(6) 1 d G U P A 1
H12 H 0.296357 0.085111 0.553449 0.057 Uiso 0.613(6) 1 calc R . P A 1
C7 C 0.33967(19) 0.1473(2) 0.51142(19) 0.0427(14) Uani 0.613(6) 1 d DG U P A 1
C8 C 0.3231(2) 0.1892(2) 0.47129(19) 0.0531(14) Uani 0.613(6) 1 d G U P A 1
H8 H 0.360443 0.212140 0.461303 0.064 Uiso 0.613(6) 1 calc R . P A 1
C9 C 0.2519(2) 0.1976(2) 0.44577(18) 0.0669(16) Uani 0.613(6) 1 d DG U P A 1
H9 H 0.240554 0.226267 0.418342 0.080 Uiso 0.613(6) 1 calc R . P A 1
C13 C 0.1180(4) 0.1736(5) 0.4308(5) 0.110(3) Uani 0.613(6) 1 d D U P A 1
H13A H 0.085485 0.149741 0.448641 0.165 Uiso 0.613(6) 1 calc GR . P A 1
H13B H 0.113911 0.164551 0.390077 0.165 Uiso 0.613(6) 1 calc GR . P A 1
H13C H 0.104800 0.212412 0.435163 0.165 Uiso 0.613(6) 1 calc GR . P A 1
C14 C 0.44590(16) 0.07138(13) 0.55776(11) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.40620(17) 0.02761(14) 0.53039(13) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.362141 0.035161 0.505803 0.049 Uiso 1 1 calc R . . . .
C16 C 0.42935(18) -0.02639(14) 0.53816(13) 0.0428(7) Uani 1 1 d . . . . .
H16 H 0.402589 -0.055901 0.518533 0.051 Uiso 1 1 calc R . . . .
C17 C 0.49264(18) -0.03638(13) 0.57532(13) 0.0405(6) Uani 1 1 d . . . . .
H17 H 0.509776 -0.073252 0.581350 0.049 Uiso 1 1 calc R . . . .
C18 C 0.53141(16) 0.00696(12) 0.60392(11) 0.0343(6) Uani 1 1 d . . . . .
C19 C 0.58976(17) 0.10889(14) 0.74860(13) 0.0403(7) Uani 1 1 d . . . . .
H19 H 0.582244 0.146525 0.757694 0.048 Uiso 1 1 calc R . . . .
C20 C 0.60037(19) 0.06583(15) 0.78809(13) 0.0454(7) Uani 1 1 d . . . . .
H20A H 0.601279 0.068074 0.828284 0.054 Uiso 1 1 calc R . . . .
C21 C 0.60921(18) 0.01947(14) 0.75649(13) 0.0425(7) Uani 1 1 d . . . . .
H21 H 0.617339 -0.016997 0.771095 0.051 Uiso 1 1 calc R . . . .
C22 C 0.71280(16) 0.09205(14) 0.57298(13) 0.0416(7) Uani 1 1 d . . . . .
H22 H 0.721999 0.128042 0.559636 0.050 Uiso 1 1 calc R . . . .
C23 C 0.75396(18) 0.04553(15) 0.56605(15) 0.0479(8) Uani 1 1 d . . . . .
H23 H 0.795421 0.043244 0.547557 0.057 Uiso 1 1 calc R . . . .
C24 C 0.72157(18) 0.00350(15) 0.59181(14) 0.0441(7) Uani 1 1 d . . . . .
H24 H 0.736310 -0.034168 0.593617 0.053 Uiso 1 1 calc R . . . .
C25 C 0.63103(19) -0.06414(13) 0.66961(13) 0.0410(7) Uani 1 1 d . . . . .
C26 C 0.7034(2) -0.07629(15) 0.68865(16) 0.0519(8) Uani 1 1 d . . . . .
H26 H 0.738271 -0.047588 0.689466 0.062 Uiso 1 1 calc R . . . .
C27 C 0.7263(2) -0.12861(18) 0.7064(2) 0.0661(11) Uani 1 1 d . . . . .
H27 H 0.776284 -0.135160 0.718779 0.079 Uiso 1 1 calc R . . . .
C28 C 0.6773(3) -0.17208(16) 0.70640(19) 0.0646(11) Uani 1 1 d . . . . .
C29 C 0.6053(3) -0.15957(16) 0.69321(17) 0.0606(10) Uani 1 1 d . . . . .
H29 H 0.570331 -0.187381 0.696469 0.073 Uiso 1 1 calc R . . . .
C30 C 0.5827(2) -0.10693(14) 0.67516(14) 0.0487(8) Uani 1 1 d . . . . .
H30 H 0.532293 -0.099772 0.666223 0.058 Uiso 1 1 calc R . . . .
C31 C 0.7043(4) -0.2305(2) 0.7215(3) 0.108(2) Uani 1 1 d . . . . .
H31A H 0.710828 -0.235461 0.763123 0.162 Uiso 1 1 calc GR . . . .
H31B H 0.750644 -0.236302 0.707981 0.162 Uiso 1 1 calc GR . . . .
H31C H 0.668888 -0.257418 0.703208 0.162 Uiso 1 1 calc GR . . . .
C32 C 0.70192(16) 0.18971(13) 0.67722(12) 0.0376(6) Uani 1 1 d . . . . .
C33 C 0.73062(19) 0.24695(14) 0.68380(14) 0.0444(7) Uani 1 1 d . . . . .
C34 C 0.7949(2) 0.25615(15) 0.72737(15) 0.0509(8) Uani 1 1 d . . . . .
C35 C 0.82383(19) 0.21159(16) 0.75696(14) 0.0508(8) Uani 1 1 d . . . . .
H35 H 0.863540 0.217929 0.786492 0.061 Uiso 1 1 calc R . . . .
C36 C 0.79964(17) 0.15536(15) 0.74755(14) 0.0438(7) Uani 1 1 d . . . . .
C37 C 0.74009(16) 0.14524(14) 0.70832(13) 0.0401(6) Uani 1 1 d . . . . .
H37 H 0.723640 0.108287 0.701469 0.048 Uiso 1 1 calc R . . . .
C38 C 0.8259(3) 0.31499(18) 0.73594(18) 0.0676(12) Uani 1 1 d . . . . .
C39 C 0.7691(3) 0.35552(19) 0.7507(2) 0.0876(17) Uani 1 1 d . . . . .
H39A H 0.726600 0.354453 0.720767 0.131 Uiso 1 1 calc GR . . . .
H39B H 0.789280 0.393023 0.753472 0.131 Uiso 1 1 calc GR . . . .
H39C H 0.754912 0.345116 0.787451 0.131 Uiso 1 1 calc GR . . . .
C40 C 0.8529(3) 0.33347(19) 0.6808(2) 0.0739(13) Uani 1 1 d . . . . .
H40A H 0.892762 0.309476 0.673680 0.111 Uiso 1 1 calc GR . . . .
H40B H 0.869853 0.371843 0.684945 0.111 Uiso 1 1 calc GR . . . .
H40C H 0.813241 0.330870 0.648529 0.111 Uiso 1 1 calc GR . . . .
C41 C 0.8914(3) 0.3161(2) 0.7844(2) 0.106(2) Uani 1 1 d . . . . .
H41A H 0.875194 0.307776 0.820940 0.158 Uiso 1 1 calc GR . . . .
H41B H 0.913589 0.352957 0.786352 0.158 Uiso 1 1 calc GR . . . .
H41C H 0.926870 0.288433 0.776771 0.158 Uiso 1 1 calc GR . . . .
C42 C 0.84032(19) 0.10943(16) 0.78339(16) 0.0512(8) Uani 1 1 d . . . . .
C43 C 0.9210(2) 0.1123(2) 0.7782(2) 0.0682(11) Uani 1 1 d . . . . .
H43A H 0.927166 0.105889 0.738354 0.102 Uiso 1 1 calc GR . . . .
H43B H 0.947414 0.083806 0.802617 0.102 Uiso 1 1 calc GR . . . .
H43C H 0.940063 0.148868 0.790408 0.102 Uiso 1 1 calc GR . . . .
C44 C 0.8306(2) 0.11814(18) 0.84639(17) 0.0648(11) Uani 1 1 d . . . . .
H44A H 0.848178 0.155030 0.858976 0.097 Uiso 1 1 calc GR . . . .
H44B H 0.858300 0.090000 0.870355 0.097 Uiso 1 1 calc GR . . . .
H44C H 0.779306 0.114919 0.849829 0.097 Uiso 1 1 calc GR . . . .
C45 C 0.8125(2) 0.05226(17) 0.7639(2) 0.0653(11) Uani 1 1 d . . . . .
H45A H 0.761779 0.048715 0.769098 0.098 Uiso 1 1 calc GR . . . .
H45B H 0.841437 0.023934 0.786615 0.098 Uiso 1 1 calc GR . . . .
H45C H 0.816367 0.047314 0.723356 0.098 Uiso 1 1 calc GR . . . .
B1 B 0.42317(19) 0.13529(16) 0.54408(14) 0.0387(7) Uani 1 1 d D . . . .
B2 B 0.6075(2) -0.00222(15) 0.64692(14) 0.0381(7) Uani 1 1 d . . . . .
Fe2 Fe 0.64905(2) 0.38160(2) 0.46216(2) 0.03540(13) Uani 1 1 d D . . . .
O2 O 0.76192(12) 0.22259(10) 0.52313(12) 0.0541(6) Uani 1 1 d . . . . .
N11 N 0.71880(14) 0.41687(11) 0.41937(11) 0.0409(6) Uani 1 1 d . . . . .
N12 N 0.73161(14) 0.47171(11) 0.42515(11) 0.0413(6) Uani 1 1 d . . . . .
N13 N 0.68948(14) 0.42700(11) 0.52987(11) 0.0395(6) Uani 1 1 d . . . . .
N14 N 0.70533(14) 0.48164(11) 0.52531(11) 0.0399(6) Uani 1 1 d . . . . .
N15 N 0.57983(14) 0.44442(11) 0.43746(10) 0.0377(5) Uani 1 1 d . . . . .
N16 N 0.57282(13) 0.34686(11) 0.50130(11) 0.0379(5) Uani 1 1 d . . . . .
N17 N 0.50262(14) 0.34327(12) 0.47566(12) 0.0419(6) Uani 1 1 d . . . . .
N18 N 0.60635(15) 0.33658(12) 0.39520(11) 0.0416(6) Uani 1 1 d . . . . .
N19 N 0.53331(15) 0.33639(12) 0.37815(12) 0.0456(6) Uani 1 1 d . . . . .
N20 N 0.71095(14) 0.32344(11) 0.48786(11) 0.0397(5) Uani 1 1 d . . . . .
C46 C 0.7621(2) 0.39741(16) 0.38479(16) 0.0518(8) Uani 1 1 d . . . . .
H46 H 0.764651 0.359777 0.373667 0.062 Uiso 1 1 calc R . . . .
C47 C 0.8029(2) 0.43989(18) 0.36726(18) 0.0605(10) Uani 1 1 d . . . . .
H47 H 0.837708 0.437439 0.342123 0.073 Uiso 1 1 calc R . . . .
C48 C 0.7824(2) 0.48632(16) 0.39390(16) 0.0537(8) Uani 1 1 d . . . . .
H48 H 0.801045 0.522580 0.390756 0.064 Uiso 1 1 calc R . . . .
C49 C 0.70510(18) 0.41404(15) 0.58535(14) 0.0457(7) Uani 1 1 d . . . . .
H49 H 0.700999 0.378072 0.600745 0.055 Uiso 1 1 calc R . . . .
C50 C 0.72820(19) 0.46080(16) 0.61725(15) 0.0501(8) Uani 1 1 d . . . . .
H50 H 0.741595 0.463271 0.657583 0.060 Uiso 1 1 calc R . . . .
C51 C 0.72750(18) 0.50271(15) 0.57786(14) 0.0458(7) Uani 1 1 d . . . . .
H51 H 0.740443 0.540169 0.586255 0.055 Uiso 1 1 calc R . . . .
C52 C 0.71850(18) 0.57063(14) 0.45956(15) 0.0449(7) Uani 1 1 d . . . . .
C53 C 0.78115(19) 0.59125(16) 0.49360(17) 0.0530(8) Uani 1 1 d . . . . .
H53 H 0.805606 0.568858 0.523513 0.064 Uiso 1 1 calc R . . . .
C54 C 0.8080(2) 0.64312(17) 0.48467(19) 0.0595(9) Uani 1 1 d . . . . .
H54 H 0.849611 0.655784 0.509455 0.071 Uiso 1 1 calc R . . . .
C55 C 0.7762(2) 0.67776(16) 0.4405(2) 0.0586(10) Uani 1 1 d . . . . .
C56 C 0.7165(2) 0.65722(16) 0.40579(19) 0.0603(10) Uani 1 1 d . . . . .
H56 H 0.693877 0.679073 0.374686 0.072 Uiso 1 1 calc R . . . .
C57 C 0.6884(2) 0.60571(15) 0.41478(16) 0.0515(8) Uani 1 1 d . . . . .
H57 H 0.646823 0.593464 0.389607 0.062 Uiso 1 1 calc R . . . .
C58 C 0.8070(3) 0.73442(18) 0.4303(3) 0.0862(16) Uani 1 1 d . . . . .
H58A H 0.788422 0.761755 0.454912 0.129 Uiso 1 1 calc GR . . . .
H58B H 0.792606 0.744895 0.390104 0.129 Uiso 1 1 calc GR . . . .
H58C H 0.859909 0.733161 0.439195 0.129 Uiso 1 1 calc GR . . . .
C59 C 0.60308(17) 0.49781(13) 0.44492(12) 0.0390(6) Uani 1 1 d . . . . .
C60 C 0.55341(18) 0.54054(14) 0.44002(14) 0.0445(7) Uani 1 1 d . . . . .
H60 H 0.569483 0.577507 0.447462 0.053 Uiso 1 1 calc R . . . .
C61 C 0.48008(19) 0.52974(15) 0.42428(16) 0.0504(8) Uani 1 1 d . . . . .
H61 H 0.445487 0.558789 0.421285 0.060 Uiso 1 1 calc R . . . .
C62 C 0.45916(18) 0.47609(15) 0.41322(15) 0.0485(8) Uani 1 1 d . . . . .
H62 H 0.409630 0.468130 0.400189 0.058 Uiso 1 1 calc R . . . .
C63 C 0.50884(17) 0.43298(14) 0.42064(13) 0.0406(7) Uani 1 1 d . . . . .
C64 C 0.39856(11) 0.36495(14) 0.37961(12) 0.0475(10) Uani 0.824(5) 1 d D U P B
1
C69 C 0.38888(14) 0.37846(15) 0.32182(12) 0.0572(11) Uani 0.824(5) 1 d G U P B
1
H69 H 0.429489 0.387271 0.303933 0.069 Uiso 0.824(5) 1 calc R . P B 1
C68 C 0.31977(16) 0.37908(15) 0.29020(10) 0.0617(12) Uani 0.824(5) 1 d DG U P B
1
H68 H 0.313145 0.388313 0.250702 0.074 Uiso 0.824(5) 1 calc R . P B 1
C67 C 0.26034(12) 0.36619(15) 0.31637(13) 0.0576(11) Uani 0.824(5) 1 d DG U P B
1
C66 C 0.27003(12) 0.35268(15) 0.37416(13) 0.0575(11) Uani 0.824(5) 1 d DG U P B
1
H66 H 0.229419 0.343868 0.392045 0.069 Uiso 0.824(5) 1 calc R . P B 1
C65 C 0.33914(15) 0.35206(15) 0.40578(9) 0.0515(10) Uani 0.824(5) 1 d G U P B 1
H65 H 0.345762 0.342825 0.445277 0.062 Uiso 0.824(5) 1 calc R . P B 1
C70 C 0.1845(3) 0.3653(3) 0.2812(3) 0.0810(18) Uani 0.824(5) 1 d D U P B 1
H70A H 0.151373 0.345951 0.302702 0.122 Uiso 0.824(5) 1 calc GR . P B 1
H70B H 0.185960 0.345994 0.244964 0.122 Uiso 0.824(5) 1 calc GR . P B 1
H70C H 0.167667 0.403330 0.273410 0.122 Uiso 0.824(5) 1 calc GR . P B 1
C71 C 0.57767(19) 0.32031(14) 0.55084(14) 0.0453(7) Uani 1 1 d . . . . .
H71 H 0.620974 0.316008 0.577320 0.054 Uiso 1 1 calc R . . . .
C72 C 0.5110(2) 0.29981(17) 0.55853(16) 0.0561(9) Uani 1 1 d . . . . .
H72 H 0.499237 0.279784 0.590382 0.067 Uiso 1 1 calc R . . . .
C73 C 0.46566(19) 0.31496(16) 0.50962(17) 0.0556(9) Uani 1 1 d . . . . .
H73 H 0.415553 0.306489 0.501365 0.067 Uiso 1 1 calc R . . . .
C74 C 0.6338(2) 0.29937(15) 0.36302(14) 0.0482(8) Uani 1 1 d . . . . .
H74 H 0.683817 0.291158 0.365708 0.058 Uiso 1 1 calc R . . . .
C75 C 0.5795(2) 0.27415(18) 0.32500(15) 0.0587(9) Uani 1 1 d . . . . .
H75 H 0.584500 0.246353 0.297503 0.070 Uiso 1 1 calc R . . . .
C76 C 0.5172(2) 0.29830(16) 0.33606(14) 0.0531(8) Uani 1 1 d . . . . .
H76 H 0.469962 0.289742 0.317178 0.064 Uiso 1 1 calc R . . . .
C77 C 0.78080(17) 0.31793(14) 0.50885(13) 0.0405(7) Uani 1 1 d . . . . .
C78 C 0.80586(17) 0.26091(14) 0.52558(14) 0.0431(7) Uani 1 1 d . . . . .
C79 C 0.88431(18) 0.25359(16) 0.54439(15) 0.0484(8) Uani 1 1 d . . . . .
C80 C 0.92621(18) 0.29946(17) 0.54705(18) 0.0588(10) Uani 1 1 d . . . . .
H80 H 0.976829 0.294482 0.557923 0.071 Uiso 1 1 calc R . . . .
C81 C 0.9008(2) 0.35538(17) 0.53483(18) 0.0579(10) Uani 1 1 d D . . . .
C82 C 0.83025(18) 0.36348(15) 0.51599(15) 0.0470(8) Uani 1 1 d . . . . .
H82 H 0.812870 0.399922 0.507276 0.056 Uiso 1 1 calc R . . . .
C83 C 0.91407(18) 0.19595(16) 0.56077(17) 0.0514(8) Uani 1 1 d . . . . .
C84 C 0.9970(2) 0.1957(2) 0.5748(2) 0.0715(13) Uani 1 1 d . . . . .
H84A H 1.017511 0.207764 0.541192 0.107 Uiso 1 1 calc GR . . . .
H84B H 1.013878 0.158193 0.585514 0.107 Uiso 1 1 calc GR . . . .
H84C H 1.012560 0.221025 0.606733 0.107 Uiso 1 1 calc GR . . . .
C85 C 0.8932(2) 0.15516(19) 0.51181(19) 0.0656(10) Uani 1 1 d . . . . .
H85A H 0.911462 0.118269 0.523674 0.098 Uiso 1 1 calc GR . . . .
H85B H 0.914281 0.167154 0.478437 0.098 Uiso 1 1 calc GR . . . .
H85C H 0.840400 0.153847 0.501844 0.098 Uiso 1 1 calc GR . . . .
C86 C 0.8845(2) 0.17589(16) 0.61438(16) 0.0564(9) Uani 1 1 d . . . . .
H86A H 0.901621 0.200515 0.646563 0.085 Uiso 1 1 calc GR . . . .
H86B H 0.901576 0.138152 0.623766 0.085 Uiso 1 1 calc GR . . . .
H86C H 0.831527 0.176224 0.606962 0.085 Uiso 1 1 calc GR . . . .
C87 C 0.9557(2) 0.40254(18) 0.5421(2) 0.0762(13) Uani 1 1 d D U . . .
C88 C 0.9980(4) 0.3995(3) 0.4904(4) 0.114(3) Uani 0.869(16) 1 d D U P C 1
H88A H 0.964328 0.404527 0.454730 0.172 Uiso 0.869(16) 1 calc R . P C 1
H88B H 1.034695 0.428793 0.494006 0.172 Uiso 0.869(16) 1 calc R . P C 1
H88C H 1.021640 0.363353 0.490091 0.172 Uiso 0.869(16) 1 calc R . P C 1
C89 C 0.9195(3) 0.4591(2) 0.5419(4) 0.084(2) Uani 0.869(16) 1 d D U P C 1
H89A H 0.884157 0.463135 0.506959 0.126 Uiso 0.869(16) 1 calc R . P C 1
H89B H 0.894806 0.462286 0.575384 0.126 Uiso 0.869(16) 1 calc R . P C 1
H89C H 0.956179 0.488188 0.543261 0.126 Uiso 0.869(16) 1 calc R . P C 1
C90 C 1.0112(4) 0.3945(3) 0.5959(4) 0.106(3) Uani 0.869(16) 1 d D U P C 1
H90A H 1.033601 0.357887 0.594873 0.159 Uiso 0.869(16) 1 calc R . P C 1
H90B H 1.048566 0.423120 0.597607 0.159 Uiso 0.869(16) 1 calc R . P C 1
H90C H 0.987192 0.397218 0.629731 0.159 Uiso 0.869(16) 1 calc R . P C 1
B3 B 0.6892(2) 0.50852(16) 0.46387(16) 0.0421(8) Uani 1 1 d . . . . .
B4 B 0.4826(2) 0.36894(16) 0.41399(16) 0.0432(8) Uani 1 1 d D . . . .
H10 H 0.6279(18) 0.2156(13) 0.6287(14) 0.035(8) Uiso 1 1 d D . . . .
H20 H 0.690(2) 0.2894(13) 0.4876(17) 0.058(12) Uiso 1 1 d D . . . .
C11A C 0.2165(4) 0.1155(4) 0.5222(3) 0.058(2) Uani 0.387(6) 1 d D U P A 2
H11A H 0.182576 0.101367 0.544444 0.070 Uiso 0.387(6) 1 calc R . P A 2
C12A C 0.2896(4) 0.1175(4) 0.5448(3) 0.054(2) Uani 0.387(6) 1 d G U P A 2
H12A H 0.305577 0.104587 0.582634 0.065 Uiso 0.387(6) 1 calc R . P A 2
C7A C 0.3392(3) 0.1382(4) 0.5123(3) 0.044(2) Uani 0.387(6) 1 d DG U P A 2
C8A C 0.3157(3) 0.1570(4) 0.4570(3) 0.0604(19) Uani 0.387(6) 1 d G U P A 2
H8A H 0.349651 0.171225 0.434689 0.072 Uiso 0.387(6) 1 calc R . P A 2
C9A C 0.2427(3) 0.1551(4) 0.4343(2) 0.0659(19) Uani 0.387(6) 1 d DG U P A 2
H9A H 0.226651 0.168006 0.396498 0.079 Uiso 0.387(6) 1 calc R . P A 2
C10A C 0.1930(3) 0.1344(4) 0.4669(3) 0.0561(19) Uani 0.387(6) 1 d DG U P A 2
C13A C 0.1121(4) 0.1308(6) 0.4393(5) 0.076(3) Uani 0.387(6) 1 d D U P A 2
H13D H 0.092399 0.094781 0.448028 0.115 Uiso 0.387(6) 1 calc GR . P A 2
H13E H 0.108022 0.135088 0.397690 0.115 Uiso 0.387(6) 1 calc GR . P A 2
H13F H 0.084771 0.160343 0.454653 0.115 Uiso 0.387(6) 1 calc GR . P A 2
C64A C 0.3984(5) 0.3571(7) 0.3900(7) 0.046(3) Uani 0.176(5) 1 d D U P B 2
C69A C 0.3724(7) 0.3906(6) 0.3436(7) 0.056(2) Uani 0.176(5) 1 d G U P B 2
H69A H 0.402996 0.417632 0.330659 0.067 Uiso 0.176(5) 1 calc R . P B 2
C68A C 0.3016(8) 0.3846(6) 0.3161(7) 0.060(2) Uani 0.176(5) 1 d DG U P B 2
H68A H 0.283788 0.407560 0.284407 0.072 Uiso 0.176(5) 1 calc R . P B 2
C67A C 0.2568(6) 0.3451(7) 0.3350(7) 0.063(3) Uani 0.176(5) 1 d DG U P B 2
C66A C 0.2828(7) 0.3116(7) 0.3814(6) 0.061(3) Uani 0.176(5) 1 d DG U P B 2
H66A H 0.252143 0.284598 0.394369 0.073 Uiso 0.176(5) 1 calc R . P B 2
C65A C 0.3536(7) 0.3176(7) 0.4089(6) 0.054(3) Uani 0.176(5) 1 d G U P B 2
H65A H 0.371352 0.294669 0.440622 0.065 Uiso 0.176(5) 1 calc R . P B 2
C70A C 0.1795(10) 0.3368(13) 0.3035(13) 0.088(6) Uani 0.176(5) 1 d D U P B 2
H70D H 0.151777 0.315005 0.327469 0.132 Uiso 0.176(5) 1 calc GR . P B 2
H70E H 0.181131 0.317063 0.267495 0.132 Uiso 0.176(5) 1 calc GR . P B 2
H70F H 0.156368 0.372868 0.295314 0.132 Uiso 0.176(5) 1 calc GR . P B 2
C89A C 0.9209(14) 0.4558(7) 0.5152(16) 0.081(15) Uani 0.131(16) 1 d D U P C 2
H89D H 0.876476 0.463598 0.530901 0.121 Uiso 0.131(16) 1 calc R . P C 2
H89E H 0.954695 0.486741 0.523806 0.121 Uiso 0.131(16) 1 calc R . P C 2
H89F H 0.909188 0.451128 0.473621 0.121 Uiso 0.131(16) 1 calc R . P C 2
C88A C 1.0246(11) 0.3906(11) 0.5176(17) 0.096(16) Uani 0.131(16) 1 d D U P C 2
H88D H 1.057006 0.422586 0.523916 0.144 Uiso 0.131(16) 1 calc R . P C 2
H88E H 1.048690 0.358063 0.536729 0.144 Uiso 0.131(16) 1 calc R . P C 2
H88F H 1.012498 0.383324 0.476512 0.144 Uiso 0.131(16) 1 calc R . P C 2
C90A C 0.9767(19) 0.4139(13) 0.6073(5) 0.072(11) Uani 0.131(16) 1 d D U P C 2
H90D H 0.932991 0.421716 0.623873 0.108 Uiso 0.131(16) 1 calc R . P C 2
H90E H 1.001081 0.381297 0.625941 0.108 Uiso 0.131(16) 1 calc R . P C 2
H90F H 1.009350 0.445811 0.613065 0.108 Uiso 0.131(16) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.008(2) . ?
Fe1 N3 1.968(2) . ?
Fe1 N5 2.036(2) . ?
Fe1 N6 1.965(2) . ?
Fe1 N8 1.988(2) . ?
Fe1 N10 1.854(3) . ?
O1 C33 1.239(4) . ?
N1 N2 1.370(3) . ?
N1 C1 1.318(4) . ?
N2 C3 1.348(4) . ?
N2 B1 1.572(4) . ?
N3 N4 1.361(3) . ?
N3 C4 1.336(4) . ?
N4 C6 1.344(4) . ?
N4 B1 1.576(4) . ?
N5 C14 1.369(4) . ?
N5 C18 1.366(4) . ?
N6 N7 1.353(4) . ?
N6 C19 1.331(4) . ?
N7 C21 1.346(4) . ?
N7 B2 1.569(4) . ?
N8 N9 1.364(4) . ?
N8 C22 1.315(4) . ?
N9 C24 1.342(4) . ?
N9 B2 1.572(4) . ?
N10 C32 1.329(4) . ?
C1 C2 1.394(5) . ?
C2 C3 1.371(5) . ?
C4 C5 1.389(4) . ?
C5 C6 1.381(4) . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C10 C13 1.554(7) . ?
C11 C12 1.3900 . ?
C12 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 B1 1.658(5) . ?
C8 C9 1.3900 . ?
C14 C15 1.393(4) . ?
C14 B1 1.621(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.389(4) . ?
C18 B2 1.631(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.371(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.373(5) . ?
C25 C26 1.391(5) . ?
C25 C30 1.393(5) . ?
C25 B2 1.627(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.394(6) . ?
C28 C29 1.368(6) . ?
C28 C31 1.524(6) . ?
C29 C30 1.387(5) . ?
C32 C33 1.483(4) . ?
C32 C37 1.429(4) . ?
C33 C34 1.474(4) . ?
C34 C35 1.351(5) . ?
C34 C38 1.537(5) . ?
C35 C36 1.438(5) . ?
C36 C37 1.357(4) . ?
C36 C42 1.526(5) . ?
C38 C39 1.526(7) . ?
C38 C40 1.538(6) . ?
C38 C41 1.543(6) . ?
C42 C43 1.536(5) . ?
C42 C44 1.544(6) . ?
C42 C45 1.522(5) . ?
B1 C7A 1.636(6) . ?
Fe2 N11 1.967(3) . ?
Fe2 N13 1.991(3) . ?
Fe2 N15 2.022(3) . ?
Fe2 N16 2.002(2) . ?
Fe2 N18 1.984(3) . ?
Fe2 N20 1.862(3) . ?
O2 C78 1.234(4) . ?
N11 N12 1.350(4) . ?
N11 C46 1.324(4) . ?
N12 C48 1.340(4) . ?
N12 B3 1.578(4) . ?
N13 N14 1.361(4) . ?
N13 C49 1.337(4) . ?
N14 C51 1.348(4) . ?
N14 B3 1.578(4) . ?
N15 C59 1.364(4) . ?
N15 C63 1.355(4) . ?
N16 N17 1.362(4) . ?
N16 C71 1.327(4) . ?
N17 C73 1.329(4) . ?
N17 B4 1.576(4) . ?
N18 N19 1.364(4) . ?
N18 C74 1.332(4) . ?
N19 C76 1.355(4) . ?
N19 B4 1.578(5) . ?
N20 C77 1.331(4) . ?
C46 C47 1.381(5) . ?
C47 C48 1.370(5) . ?
C49 C50 1.390(5) . ?
C50 C51 1.375(5) . ?
C52 C53 1.406(5) . ?
C52 C57 1.405(5) . ?
C52 B3 1.607(5) . ?
C53 C54 1.379(5) . ?
C54 C55 1.397(6) . ?
C55 C56 1.373(6) . ?
C55 C58 1.520(5) . ?
C56 C57 1.381(5) . ?
C59 C60 1.382(5) . ?
C59 B3 1.625(5) . ?
C60 C61 1.390(5) . ?
C61 C62 1.368(5) . ?
C62 C63 1.389(5) . ?
C63 B4 1.623(5) . ?
C64 C69 1.3900 . ?
C64 C65 1.3900 . ?
C64 B4 1.658(4) . ?
C69 C68 1.3900 . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C67 C70 1.529(5) . ?
C66 C65 1.3900 . ?
C71 C72 1.380(5) . ?
C72 C73 1.374(5) . ?
C74 C75 1.389(5) . ?
C75 C76 1.364(6) . ?
C77 C78 1.489(4) . ?
C77 C82 1.431(5) . ?
C78 C79 1.477(4) . ?
C79 C80 1.354(5) . ?
C79 C83 1.527(5) . ?
C80 C81 1.446(5) . ?
C81 C82 1.341(5) . ?
C81 C87 1.526(5) . ?
C83 C84 1.536(5) . ?
C83 C85 1.525(6) . ?
C83 C86 1.539(5) . ?
C87 C88 1.559(6) . ?
C87 C89 1.525(6) . ?
C87 C90 1.525(5) . ?
C87 C89A 1.536(8) . ?
C87 C88A 1.521(8) . ?
C87 C90A 1.555(8) . ?
B4 C64A 1.616(10) . ?
C11A C12A 1.3900 . ?
C11A C10A 1.3900 . ?
C12A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C13A 1.557(8) . ?
C64A C69A 1.3900 . ?
C64A C65A 1.3900 . ?
C69A C68A 1.3900 . ?
C68A C67A 1.3900 . ?
C67A C66A 1.3900 . ?
C67A C70A 1.533(9) . ?
C66A C65A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 88.96(10) . . ?
N3 Fe1 N1 84.40(10) . . ?
N3 Fe1 N5 91.62(10) . . ?
N3 Fe1 N8 178.10(10) . . ?
N6 Fe1 N1 175.59(10) . . ?
N6 Fe1 N3 92.93(10) . . ?
N6 Fe1 N5 87.61(10) . . ?
N6 Fe1 N8 88.93(10) . . ?
N8 Fe1 N1 93.77(10) . . ?
N8 Fe1 N5 88.83(10) . . ?
N10 Fe1 N1 89.49(10) . . ?
N10 Fe1 N3 88.93(11) . . ?
N10 Fe1 N5 178.29(10) . . ?
N10 Fe1 N6 93.98(10) . . ?
N10 Fe1 N8 90.57(11) . . ?
N2 N1 Fe1 120.79(18) . . ?
C1 N1 Fe1 131.7(2) . . ?
C1 N1 N2 107.5(2) . . ?
N1 N2 B1 118.4(2) . . ?
C3 N2 N1 108.1(3) . . ?
C3 N2 B1 133.5(3) . . ?
N4 N3 Fe1 120.37(18) . . ?
C4 N3 Fe1 132.6(2) . . ?
C4 N3 N4 106.7(2) . . ?
N3 N4 B1 120.0(2) . . ?
C6 N4 N3 109.2(2) . . ?
C6 N4 B1 129.9(3) . . ?
C14 N5 Fe1 119.1(2) . . ?
C18 N5 Fe1 120.1(2) . . ?
C18 N5 C14 120.4(3) . . ?
N7 N6 Fe1 119.73(18) . . ?
C19 N6 Fe1 133.2(2) . . ?
C19 N6 N7 107.1(2) . . ?
N6 N7 B2 120.8(2) . . ?
C21 N7 N6 109.5(2) . . ?
C21 N7 B2 129.6(3) . . ?
N9 N8 Fe1 121.16(18) . . ?
C22 N8 Fe1 131.6(2) . . ?
C22 N8 N9 107.2(2) . . ?
N8 N9 B2 118.1(2) . . ?
C24 N9 N8 108.8(3) . . ?
C24 N9 B2 132.9(3) . . ?
C32 N10 Fe1 136.8(2) . . ?
N1 C1 C2 110.4(3) . . ?
C3 C2 C1 104.6(3) . . ?
N2 C3 C2 109.3(3) . . ?
N3 C4 C5 110.8(3) . . ?
C6 C5 C4 104.3(3) . . ?
N4 C6 C5 109.1(3) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 120.7(5) . . ?
C9 C10 C13 119.3(5) . . ?
C10 C11 C12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 B1 117.3(3) . . ?
C8 C7 B1 122.7(3) . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
N5 C14 C15 119.0(3) . . ?
N5 C14 B1 118.9(3) . . ?
C15 C14 B1 121.7(3) . . ?
C16 C15 C14 121.5(3) . . ?
C15 C16 C17 118.1(3) . . ?
C16 C17 C18 120.6(3) . . ?
N5 C18 C17 120.0(3) . . ?
N5 C18 B2 117.0(2) . . ?
C17 C18 B2 122.7(3) . . ?
N6 C19 C20 109.9(3) . . ?
C21 C20 C19 105.1(3) . . ?
N7 C21 C20 108.3(3) . . ?
N8 C22 C23 110.5(3) . . ?
C24 C23 C22 104.8(3) . . ?
N9 C24 C23 108.6(3) . . ?
C26 C25 C30 115.3(3) . . ?
C26 C25 B2 120.1(3) . . ?
C30 C25 B2 124.5(3) . . ?
C27 C26 C25 122.1(4) . . ?
C26 C27 C28 121.2(4) . . ?
C27 C28 C31 120.3(5) . . ?
C29 C28 C27 117.2(4) . . ?
C29 C28 C31 122.5(5) . . ?
C28 C29 C30 121.0(4) . . ?
C29 C30 C25 122.5(4) . . ?
N10 C32 C33 117.1(3) . . ?
N10 C32 C37 122.7(3) . . ?
C37 C32 C33 120.2(3) . . ?
O1 C33 C32 119.3(3) . . ?
O1 C33 C34 123.5(3) . . ?
C34 C33 C32 117.2(3) . . ?
C33 C34 C38 118.8(3) . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C38 123.8(3) . . ?
C34 C35 C36 125.5(3) . . ?
C35 C36 C42 118.9(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C42 122.3(3) . . ?
C36 C37 C32 120.5(3) . . ?
C34 C38 C40 108.9(4) . . ?
C34 C38 C41 110.8(4) . . ?
C39 C38 C34 111.2(4) . . ?
C39 C38 C40 109.9(4) . . ?
C39 C38 C41 108.6(4) . . ?
C40 C38 C41 107.3(4) . . ?
C36 C42 C43 109.6(3) . . ?
C36 C42 C44 108.3(3) . . ?
C43 C42 C44 109.6(3) . . ?
C45 C42 C36 112.0(3) . . ?
C45 C42 C43 108.1(4) . . ?
C45 C42 C44 109.3(3) . . ?
N2 B1 N4 103.7(2) . . ?
N2 B1 C7 115.5(3) . . ?
N2 B1 C14 104.1(3) . . ?
N2 B1 C7A 119.8(4) . . ?
N4 B1 C7 105.9(3) . . ?
N4 B1 C14 109.4(2) . . ?
N4 B1 C7A 109.7(4) . . ?
C14 B1 C7 117.3(3) . . ?
C14 B1 C7A 109.7(4) . . ?
N7 B2 N9 106.9(2) . . ?
N7 B2 C18 107.1(2) . . ?
N7 B2 C25 107.0(2) . . ?
N9 B2 C18 103.9(2) . . ?
N9 B2 C25 111.6(3) . . ?
C25 B2 C18 119.7(3) . . ?
N11 Fe2 N13 88.62(11) . . ?
N11 Fe2 N15 88.44(10) . . ?
N11 Fe2 N16 176.15(11) . . ?
N11 Fe2 N18 92.50(11) . . ?
N13 Fe2 N15 88.01(11) . . ?
N13 Fe2 N16 93.88(11) . . ?
N16 Fe2 N15 88.72(10) . . ?
N18 Fe2 N13 178.59(11) . . ?
N18 Fe2 N15 91.16(11) . . ?
N18 Fe2 N16 84.96(11) . . ?
N20 Fe2 N11 93.78(11) . . ?
N20 Fe2 N13 90.78(11) . . ?
N20 Fe2 N15 177.45(11) . . ?
N20 Fe2 N16 89.12(11) . . ?
N20 Fe2 N18 90.00(12) . . ?
N12 N11 Fe2 119.7(2) . . ?
C46 N11 Fe2 133.1(3) . . ?
C46 N11 N12 107.2(3) . . ?
N11 N12 B3 121.0(2) . . ?
C48 N12 N11 109.5(3) . . ?
C48 N12 B3 129.6(3) . . ?
N14 N13 Fe2 122.05(19) . . ?
C49 N13 Fe2 131.2(2) . . ?
C49 N13 N14 106.7(3) . . ?
N13 N14 B3 117.4(3) . . ?
C51 N14 N13 109.4(3) . . ?
C51 N14 B3 133.0(3) . . ?
C59 N15 Fe2 119.7(2) . . ?
C63 N15 Fe2 119.1(2) . . ?
C63 N15 C59 120.6(3) . . ?
N17 N16 Fe2 121.88(19) . . ?
C71 N16 Fe2 131.0(2) . . ?
C71 N16 N17 106.9(3) . . ?
N16 N17 B4 117.5(2) . . ?
C73 N17 N16 108.7(3) . . ?
C73 N17 B4 133.8(3) . . ?
N19 N18 Fe2 119.9(2) . . ?
C74 N18 Fe2 133.1(2) . . ?
C74 N18 N19 106.6(3) . . ?
N18 N19 B4 119.9(3) . . ?
C76 N19 N18 108.5(3) . . ?
C76 N19 B4 130.6(3) . . ?
C77 N20 Fe2 136.3(2) . . ?
N11 C46 C47 110.0(3) . . ?
C48 C47 C46 105.2(3) . . ?
N12 C48 C47 108.2(3) . . ?
N13 C49 C50 110.2(3) . . ?
C51 C50 C49 105.1(3) . . ?
N14 C51 C50 108.5(3) . . ?
C53 C52 B3 123.9(3) . . ?
C57 C52 C53 114.8(3) . . ?
C57 C52 B3 120.7(3) . . ?
C54 C53 C52 121.7(4) . . ?
C53 C54 C55 122.4(4) . . ?
C54 C55 C58 122.1(4) . . ?
C56 C55 C54 116.3(4) . . ?
C56 C55 C58 121.6(4) . . ?
C55 C56 C57 121.9(4) . . ?
C56 C57 C52 122.8(4) . . ?
N15 C59 C60 119.9(3) . . ?
N15 C59 B3 118.0(3) . . ?
C60 C59 B3 122.0(3) . . ?
C59 C60 C61 120.4(3) . . ?
C62 C61 C60 118.1(3) . . ?
C61 C62 C63 121.4(3) . . ?
N15 C63 C62 119.4(3) . . ?
N15 C63 B4 119.4(3) . . ?
C62 C63 B4 121.1(3) . . ?
C69 C64 C65 120.0 . . ?
C69 C64 B4 115.9(2) . . ?
C65 C64 B4 124.0(2) . . ?
C68 C69 C64 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 120.0(3) . . ?
C66 C67 C70 120.0(3) . . ?
C67 C66 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
N16 C71 C72 110.6(3) . . ?
C73 C72 C71 104.2(3) . . ?
N17 C73 C72 109.6(3) . . ?
N18 C74 C75 111.0(3) . . ?
C76 C75 C74 104.4(3) . . ?
N19 C76 C75 109.5(3) . . ?
N20 C77 C78 116.3(3) . . ?
N20 C77 C82 123.2(3) . . ?
C82 C77 C78 120.6(3) . . ?
O2 C78 C77 120.1(3) . . ?
O2 C78 C79 123.3(3) . . ?
C79 C78 C77 116.6(3) . . ?
C78 C79 C83 119.5(3) . . ?
C80 C79 C78 117.2(3) . . ?
C80 C79 C83 123.3(3) . . ?
C79 C80 C81 125.9(3) . . ?
C80 C81 C87 118.7(3) . . ?
C82 C81 C80 118.6(4) . . ?
C82 C81 C87 122.6(3) . . ?
C81 C82 C77 120.8(3) . . ?
C79 C83 C84 112.0(3) . . ?
C79 C83 C86 109.4(3) . . ?
C84 C83 C86 107.5(3) . . ?
C85 C83 C79 110.9(3) . . ?
C85 C83 C84 107.0(4) . . ?
C85 C83 C86 109.9(3) . . ?
C81 C87 C88 107.0(4) . . ?
C81 C87 C89A 110.1(9) . . ?
C81 C87 C90A 107.8(8) . . ?
C89 C87 C81 112.2(3) . . ?
C89 C87 C88 108.6(4) . . ?
C90 C87 C81 111.0(3) . . ?
C90 C87 C88 106.6(5) . . ?
C90 C87 C89 111.2(5) . . ?
C89A C87 C90A 106.8(9) . . ?
C88A C87 C81 114.2(9) . . ?
C88A C87 C89A 109.4(9) . . ?
C88A C87 C90A 108.2(9) . . ?
N12 B3 N14 105.2(3) . . ?
N12 B3 C52 106.4(3) . . ?
N12 B3 C59 108.5(3) . . ?
N14 B3 C52 115.1(3) . . ?
N14 B3 C59 103.2(2) . . ?
C52 B3 C59 117.7(3) . . ?
N17 B4 N19 103.0(3) . . ?
N17 B4 C63 105.1(3) . . ?
N17 B4 C64 120.1(3) . . ?
N17 B4 C64A 109.5(7) . . ?
N19 B4 C63 109.2(3) . . ?
N19 B4 C64 108.2(3) . . ?
N19 B4 C64A 111.0(7) . . ?
C63 B4 C64 110.6(3) . . ?
C64A B4 C63 117.8(7) . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C12A C7A B1 114.0(5) . . ?
C8A C7A B1 126.0(5) . . ?
C8A C7A C12A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C11A C10A C13A 121.4(5) . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C13A 118.6(5) . . ?
C69A C64A B4 112.1(9) . . ?
C69A C64A C65A 120.0 . . ?
C65A C64A B4 127.8(9) . . ?
C68A C69A C64A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A C70A 120.3(7) . . ?
C66A C67A C70A 119.7(7) . . ?
C65A C66A C67A 120.0 . . ?
C66A C65A C64A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
