# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1820712'
_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H78 Cl4 Fe2 N12 O3'
_chemical_formula_weight         1124.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.5964(15)
_cell_length_b                   13.0895(9)
_cell_length_c                   17.5179(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.314(2)
_cell_angle_gamma                90
_cell_volume                     5040.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      4.76
_cell_measurement_theta_max      55.08

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   0.769
_exptl_transmission_factor_max   0.837
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78326
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8866
_reflns_number_gt                6588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+3.6107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8866
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38480(2) 0.16973(3) 0.24593(3) 0.00578(11) Uani 1 1 d . . . . .
Fe1A Fe 0.12607(2) 0.63354(3) 0.26722(3) 0.00930(12) Uani 1 1 d . . . . .
N1 N 0.33149(11) 0.03982(19) 0.23887(15) 0.0087(6) Uani 1 1 d . . . . .
N2 N 0.44772(11) 0.09441(18) 0.34082(15) 0.0079(6) Uani 1 1 d . . . . .
N3 N 0.35998(11) 0.24174(19) 0.33229(16) 0.0100(6) Uani 1 1 d . . . . .
N4 N 0.43925(11) 0.29954(19) 0.25599(15) 0.0087(6) Uani 1 1 d . . . . .
N5 N 0.40443(11) 0.08997(18) 0.15898(15) 0.0076(6) Uani 1 1 d . . . . .
N6 N 0.32727(11) 0.25253(19) 0.15280(16) 0.0097(6) Uani 1 1 d . . . . .
N1A N 0.07087(11) 0.50559(19) 0.26337(16) 0.0115(6) Uani 1 1 d . . . . .
N3A N 0.11141(12) 0.7006(2) 0.36302(16) 0.0123(6) Uani 1 1 d . . . . .
N2A N 0.19210(11) 0.5499(2) 0.35009(16) 0.0129(6) Uani 1 1 d . . . . .
N4A N 0.18225(12) 0.7614(2) 0.27431(16) 0.0136(6) Uani 1 1 d . . . . .
N5A N 0.13437(12) 0.5617(2) 0.17079(16) 0.0113(6) Uani 1 1 d . . . . .
N6A N 0.06551(11) 0.72315(19) 0.18307(16) 0.0114(6) Uani 1 1 d . . . . .
O1 O 0.64716(13) 0.10555(19) 0.52770(16) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.61909(16) 0.1054(2) 0.24863(18) 0.0442(9) Uani 1 1 d . . . . .
O3A O 0.139(3) 0.2505(9) 0.1910(16) 0.051(8) Uani 0.46(7) 1 d . . P A 1
O3B O 0.104(2) 0.2362(19) 0.1719(14) 0.044(7) Uani 0.54(7) 1 d . . P A 2
C1 C 0.37009(13) -0.0394(2) 0.2961(2) 0.0115(7) Uani 1 1 d . . . . .
H1A H 0.3617 -0.1069 0.2689 0.014 Uiso 1 1 calc R U . . .
H1B H 0.3590 -0.0431 0.3454 0.014 Uiso 1 1 calc R U . . .
C2 C 0.43708(14) -0.0159(2) 0.3219(2) 0.0109(7) Uani 1 1 d . . . . .
H2A H 0.4602 -0.0568 0.3709 0.013 Uiso 1 1 calc R U . . .
H2B H 0.4515 -0.0346 0.2773 0.013 Uiso 1 1 calc R U . . .
C3 C 0.43715(14) 0.1153(2) 0.41902(19) 0.0114(7) Uani 1 1 d . . . . .
H3A H 0.4768 0.1164 0.4653 0.014 Uiso 1 1 calc R U . . .
H3B H 0.4126 0.0592 0.4290 0.014 Uiso 1 1 calc R U . . .
C4 C 0.40470(14) 0.2158(2) 0.41642(19) 0.0119(7) Uani 1 1 d . . . . .
H4A H 0.3828 0.2126 0.4551 0.014 Uiso 1 1 calc R U . . .
H4B H 0.4353 0.2711 0.4350 0.014 Uiso 1 1 calc R U . . .
C5 C 0.27435(13) 0.0492(2) 0.25731(19) 0.0111(7) Uani 1 1 d . . . . .
H5A H 0.2598 -0.0202 0.2632 0.013 Uiso 1 1 calc R U . . .
H5B H 0.2427 0.0823 0.2101 0.013 Uiso 1 1 calc R U . . .
C6 C 0.28165(14) 0.1096(2) 0.3338(2) 0.0132(7) Uani 1 1 d . . . . .
H6A H 0.3144 0.0784 0.3808 0.016 Uiso 1 1 calc R U . . .
H6B H 0.2434 0.1051 0.3449 0.016 Uiso 1 1 calc R U . . .
C7 C 0.29665(14) 0.2208(3) 0.3278(2) 0.0155(8) Uani 1 1 d . . . . .
H7A H 0.2679 0.2483 0.2753 0.019 Uiso 1 1 calc R U . . .
H7B H 0.2898 0.2586 0.3726 0.019 Uiso 1 1 calc R U . . .
C8 C 0.51256(13) 0.1138(2) 0.3521(2) 0.0103(7) Uani 1 1 d . . . . .
H8A H 0.5197 0.0883 0.3031 0.012 Uiso 1 1 calc R U . . .
H8B H 0.5387 0.0735 0.3997 0.012 Uiso 1 1 calc R U . . .
C9 C 0.53232(14) 0.2245(2) 0.36547(19) 0.0109(7) Uani 1 1 d . . . . .
H9A H 0.5190 0.2539 0.4083 0.013 Uiso 1 1 calc R U . . .
H9B H 0.5773 0.2276 0.3859 0.013 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14638(4) 0.07278(6) 0.06612(5) 0.01652(19) Uani 1 1 d . . . . .
Cl2 Cl 0.70702(4) 0.21833(6) 0.40997(5) 0.0190(2) Uani 1 1 d . . . . .
Cl3 Cl 0.55849(4) 0.24643(6) 0.08707(5) 0.01397(18) Uani 1 1 d . . . . .
Cl4 Cl 0.12797(4) 0.11183(8) 0.33468(5) 0.0281(2) Uani 1 1 d . . . . .
C10 C 0.50692(13) 0.2891(2) 0.28873(19) 0.0104(7) Uani 1 1 d . . . . .
H10A H 0.5251 0.3582 0.3008 0.012 Uiso 1 1 calc R U . . .
H10B H 0.5195 0.2587 0.2457 0.012 Uiso 1 1 calc R U . . .
C11 C 0.31371(14) 0.0006(2) 0.15392(19) 0.0103(7) Uani 1 1 d . . . . .
H11A H 0.2778 0.0386 0.1175 0.012 Uiso 1 1 calc R U . . .
H11B H 0.3026 -0.0725 0.1524 0.012 Uiso 1 1 calc R U . . .
C12 C 0.42085(14) 0.3424(2) 0.17201(19) 0.0119(7) Uani 1 1 d . . . . .
H12A H 0.4433 0.3072 0.1418 0.014 Uiso 1 1 calc R U . . .
H12B H 0.4315 0.4159 0.1753 0.014 Uiso 1 1 calc R U . . .
C13 C 0.42410(15) 0.3758(2) 0.3101(2) 0.0149(7) Uani 1 1 d . . . . .
H13A H 0.4226 0.4451 0.2868 0.018 Uiso 1 1 calc R U . . .
H13B H 0.4566 0.3751 0.3651 0.018 Uiso 1 1 calc R U . . .
C14 C 0.36393(15) 0.3526(2) 0.3184(2) 0.0145(7) Uani 1 1 d . . . . .
H14A H 0.3604 0.3915 0.3649 0.017 Uiso 1 1 calc R U . . .
H14B H 0.3302 0.3735 0.2679 0.017 Uiso 1 1 calc R U . . .
C15 C 0.35384(14) 0.3299(2) 0.12670(19) 0.0102(7) Uani 1 1 d . . . . .
C16 C 0.32266(15) 0.3926(2) 0.0618(2) 0.0146(7) Uani 1 1 d . . . . .
H16A H 0.3428 0.4478 0.0471 0.017 Uiso 1 1 calc R U . . .
C17 C 0.26178(15) 0.3740(3) 0.0185(2) 0.0176(8) Uani 1 1 d . . . . .
H17A H 0.2395 0.4145 -0.0277 0.021 Uiso 1 1 calc R U . . .
C18 C 0.23423(15) 0.2955(3) 0.0437(2) 0.0165(8) Uani 1 1 d . . . . .
H18A H 0.1925 0.2804 0.0147 0.020 Uiso 1 1 calc R U . . .
C19 C 0.26747(14) 0.2390(2) 0.11130(19) 0.0123(7) Uani 1 1 d . . . . .
H19A H 0.2470 0.1876 0.1297 0.015 Uiso 1 1 calc R U . . .
C20 C 0.36490(14) 0.0129(2) 0.12449(19) 0.0085(7) Uani 1 1 d . . . . .
C21 C 0.37059(14) -0.0500(2) 0.06442(19) 0.0105(7) Uani 1 1 d . . . . .
H21A H 0.3430 -0.1051 0.0438 0.013 Uiso 1 1 calc R U . . .
C22 C 0.41645(14) -0.0329(2) 0.0342(2) 0.0140(7) Uani 1 1 d . . . . .
H22A H 0.4204 -0.0741 -0.0083 0.017 Uiso 1 1 calc R U . . .
C23 C 0.45627(14) 0.0464(2) 0.06810(19) 0.0119(7) Uani 1 1 d . . . . .
H23A H 0.4879 0.0615 0.0485 0.014 Uiso 1 1 calc R U . . .
C24 C 0.44988(14) 0.1031(2) 0.13016(19) 0.0107(7) Uani 1 1 d . . . . .
H24A H 0.4792 0.1548 0.1544 0.013 Uiso 1 1 calc R U . . .
C25 C 0.19096(15) 0.5687(3) 0.43445(19) 0.0157(8) Uani 1 1 d . . . . .
H25A H 0.2333 0.5698 0.4744 0.019 Uiso 1 1 calc R U . . .
H25B H 0.1697 0.5112 0.4492 0.019 Uiso 1 1 calc R U . . .
C26 C 0.15996(15) 0.6678(3) 0.4418(2) 0.0182(8) Uani 1 1 d . . . . .
H26A H 0.1416 0.6595 0.4840 0.022 Uiso 1 1 calc R U . . .
H26B H 0.1910 0.7225 0.4605 0.022 Uiso 1 1 calc R U . . .
C27 C 0.04988(15) 0.6840(3) 0.3665(2) 0.0167(8) Uani 1 1 d . . . . .
H27A H 0.0192 0.7148 0.3171 0.020 Uiso 1 1 calc R U . . .
H27B H 0.0477 0.7206 0.4148 0.020 Uiso 1 1 calc R U . . .
C28 C 0.03323(15) 0.5731(3) 0.3716(2) 0.0158(8) Uani 1 1 d . . . . .
H28A H -0.0024 0.5701 0.3885 0.019 Uiso 1 1 calc R U . . .
H28B H 0.0675 0.5387 0.4144 0.019 Uiso 1 1 calc R U . . .
C29 C 0.01849(14) 0.5153(3) 0.2915(2) 0.0147(7) Uani 1 1 d . . . . .
H29A H 0.0041 0.4460 0.2981 0.018 Uiso 1 1 calc R U . . .
H29B H -0.0152 0.5507 0.2485 0.018 Uiso 1 1 calc R U . . .
C30 C 0.11113(15) 0.4228(2) 0.3150(2) 0.0172(8) Uani 1 1 d . . . . .
H30A H 0.0983 0.3560 0.2876 0.021 Uiso 1 1 calc R U . . .
H30B H 0.1062 0.4201 0.3687 0.021 Uiso 1 1 calc R U . . .
C31 C 0.17711(14) 0.4407(2) 0.3284(2) 0.0161(8) Uani 1 1 d . . . . .
H31A H 0.2031 0.3963 0.3731 0.019 Uiso 1 1 calc R U . . .
H31B H 0.1848 0.4238 0.2779 0.019 Uiso 1 1 calc R U . . .
C32 C 0.25500(14) 0.5662(3) 0.3510(2) 0.0158(8) Uani 1 1 d . . . . .
H32A H 0.2560 0.5456 0.2971 0.019 Uiso 1 1 calc R U . . .
H32B H 0.2832 0.5210 0.3930 0.019 Uiso 1 1 calc R U . . .
C33 C 0.27773(14) 0.6752(3) 0.3685(2) 0.0166(8) Uani 1 1 d . . . . .
H33A H 0.3224 0.6756 0.3832 0.020 Uiso 1 1 calc R U . . .
H33B H 0.2691 0.7008 0.4163 0.020 Uiso 1 1 calc R U . . .
C34 C 0.24916(14) 0.7473(3) 0.2970(2) 0.0153(7) Uani 1 1 d . . . . .
H34A H 0.2693 0.8148 0.3109 0.018 Uiso 1 1 calc R U . . .
H34B H 0.2569 0.7208 0.2487 0.018 Uiso 1 1 calc R U . . .
C35 C 0.17450(15) 0.8349(3) 0.3366(2) 0.0184(8) Uani 1 1 d . . . . .
H35A H 0.2101 0.8294 0.3884 0.022 Uiso 1 1 calc R U . . .
H35B H 0.1728 0.9057 0.3161 0.022 Uiso 1 1 calc R U . . .
C36 C 0.11727(15) 0.8124(2) 0.3529(2) 0.0164(8) Uani 1 1 d . . . . .
H36A H 0.1185 0.8484 0.4032 0.020 Uiso 1 1 calc R U . . .
H36B H 0.0815 0.8375 0.3066 0.020 Uiso 1 1 calc R U . . .
C37 C 0.04594(15) 0.4718(3) 0.1766(2) 0.0165(8) Uani 1 1 d . . . . .
H37A H 0.0071 0.5076 0.1476 0.020 Uiso 1 1 calc R U . . .
H37B H 0.0375 0.3975 0.1743 0.020 Uiso 1 1 calc R U . . .
C38 C 0.15826(14) 0.8111(3) 0.1922(2) 0.0162(8) Uani 1 1 d . . . . .
H38A H 0.1779 0.7803 0.1565 0.019 Uiso 1 1 calc R U . . .
H38B H 0.1684 0.8847 0.1981 0.019 Uiso 1 1 calc R U . . .
C39 C 0.09054(14) 0.7984(2) 0.1531(2) 0.0121(7) Uani 1 1 d . . . . .
C40 C 0.05767(15) 0.8599(2) 0.0886(2) 0.0141(7) Uani 1 1 d . . . . .
H40A H 0.0774 0.9124 0.0701 0.017 Uiso 1 1 calc R U . . .
C41 C -0.00407(15) 0.8452(2) 0.0508(2) 0.0150(7) Uani 1 1 d . . . . .
H41A H -0.0274 0.8845 0.0044 0.018 Uiso 1 1 calc R U . . .
C42 C -0.03096(14) 0.7710(2) 0.0828(2) 0.0138(7) Uani 1 1 d . . . . .
H42A H -0.0737 0.7602 0.0596 0.017 Uiso 1 1 calc R U . . .
C43 C 0.00433(14) 0.7132(2) 0.1481(2) 0.0135(7) Uani 1 1 d . . . . .
H43A H -0.0151 0.6638 0.1699 0.016 Uiso 1 1 calc R U . . .
C44 C 0.08961(15) 0.4937(2) 0.1342(2) 0.0142(7) Uani 1 1 d . . . . .
C45 C 0.08146(16) 0.4479(3) 0.0598(2) 0.0197(8) Uani 1 1 d . . . . .
H45A H 0.0494 0.4003 0.0364 0.024 Uiso 1 1 calc R U . . .
C46 C 0.12061(16) 0.4724(3) 0.0201(2) 0.0222(8) Uani 1 1 d . . . . .
H46A H 0.1152 0.4437 -0.0319 0.027 Uiso 1 1 calc R U . . .
C47 C 0.16773(16) 0.5393(3) 0.0575(2) 0.0202(8) Uani 1 1 d . . . . .
H47A H 0.1957 0.5570 0.0319 0.024 Uiso 1 1 calc R U . . .
C48 C 0.17361(15) 0.5801(3) 0.1321(2) 0.0176(8) Uani 1 1 d . . . . .
H48A H 0.2072 0.6238 0.1582 0.021 Uiso 1 1 calc R U . . .
H1V H 0.6298(17) 0.144(3) 0.541(2) 0.021 Uiso 1 1 d . U . . .
H1W H 0.6638(16) 0.135(3) 0.499(2) 0.021 Uiso 1 1 d . U . . .
H3V H 0.1178(17) 0.200(3) 0.222(2) 0.021 Uiso 1 1 d . U . . .
H3W H 0.130(2) 0.209(3) 0.158(3) 0.021 Uiso 1 1 d . U . . .
H2V H 0.6086(18) 0.141(3) 0.213(2) 0.021 Uiso 1 1 d . U . . .
H2W H 0.6433(16) 0.137(3) 0.294(2) 0.021 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 2.017(3) . ?
Fe1 N5 2.034(2) . ?
Fe1 N2 2.036(3) . ?
Fe1 N3 2.041(3) . ?
Fe1 N1 2.092(3) . ?
Fe1 N4 2.099(3) . ?
Fe1A N5A 2.004(3) . ?
Fe1A N6A 2.015(3) . ?
Fe1A N2A 2.022(3) . ?
Fe1A N3A 2.032(3) . ?
Fe1A N4A 2.111(3) . ?
Fe1A N1A 2.108(3) . ?
N1 C11 1.483(4) . ?
N1 C1 1.499(4) . ?
N1 C5 1.501(4) . ?
N2 C2 1.483(4) . ?
N2 C8 1.491(4) . ?
N2 C3 1.504(4) . ?
N3 C14 1.480(4) . ?
N3 C7 1.493(4) . ?
N3 C4 1.507(4) . ?
N4 C12 1.485(4) . ?
N4 C10 1.494(4) . ?
N4 C13 1.506(4) . ?
N5 C24 1.352(4) . ?
N5 C20 1.358(4) . ?
N6 C19 1.343(4) . ?
N6 C15 1.355(4) . ?
N1A C37 1.484(4) . ?
N1A C29 1.493(4) . ?
N1A C30 1.507(4) . ?
N3A C36 1.487(4) . ?
N3A C27 1.491(4) . ?
N3A C26 1.500(4) . ?
N2A C31 1.488(4) . ?
N2A C32 1.494(4) . ?
N2A C25 1.508(4) . ?
N4A C38 1.489(4) . ?
N4A C34 1.493(4) . ?
N4A C35 1.514(4) . ?
N5A C44 1.352(4) . ?
N5A C48 1.353(4) . ?
N6A C39 1.350(4) . ?
N6A C43 1.354(4) . ?
O1 H1V 0.75(4) . ?
O1 H1W 0.83(4) . ?
O2 H2V 0.74(4) . ?
O2 H2W 0.89(4) . ?
O3A H3V 1.08(4) . ?
O3A H3W 0.77(4) . ?
O3B H3V 0.95(4) . ?
O3B H3W 0.82(4) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.511(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C20 1.484(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.498(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.509(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.378(4) . ?
C16 C17 1.381(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(4) . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.518(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.506(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.516(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C44 1.501(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.501(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.374(4) . ?
C40 C41 1.377(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.372(4) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(5) . ?
C45 C46 1.381(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.371(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 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
N6 Fe1 N5 86.54(10) . . ?
N6 Fe1 N2 175.66(10) . . ?
N5 Fe1 N2 93.78(10) . . ?
N6 Fe1 N3 93.51(10) . . ?
N5 Fe1 N3 175.61(10) . . ?
N2 Fe1 N3 86.51(10) . . ?
N6 Fe1 N1 100.11(10) . . ?
N5 Fe1 N1 80.46(10) . . ?
N2 Fe1 N1 84.21(10) . . ?
N3 Fe1 N1 95.22(10) . . ?
N6 Fe1 N4 81.05(10) . . ?
N5 Fe1 N4 100.33(10) . . ?
N2 Fe1 N4 94.65(10) . . ?
N3 Fe1 N4 84.01(10) . . ?
N1 Fe1 N4 178.66(10) . . ?
N5A Fe1A N6A 85.25(10) . . ?
N5A Fe1A N2A 93.73(11) . . ?
N6A Fe1A N2A 175.49(10) . . ?
N5A Fe1A N3A 175.53(10) . . ?
N6A Fe1A N3A 93.70(11) . . ?
N2A Fe1A N3A 87.65(11) . . ?
N5A Fe1A N4A 99.79(10) . . ?
N6A Fe1A N4A 81.06(10) . . ?
N2A Fe1A N4A 94.80(10) . . ?
N3A Fe1A N4A 84.31(10) . . ?
N5A Fe1A N1A 81.30(10) . . ?
N6A Fe1A N1A 99.99(10) . . ?
N2A Fe1A N1A 84.18(10) . . ?
N3A Fe1A N1A 94.62(10) . . ?
N4A Fe1A N1A 178.56(11) . . ?
C11 N1 C1 108.3(2) . . ?
C11 N1 C5 107.2(2) . . ?
C1 N1 C5 106.7(2) . . ?
C11 N1 Fe1 106.58(17) . . ?
C1 N1 Fe1 108.47(17) . . ?
C5 N1 Fe1 119.24(19) . . ?
C2 N2 C8 106.1(2) . . ?
C2 N2 C3 108.0(2) . . ?
C8 N2 C3 110.5(2) . . ?
C2 N2 Fe1 105.99(18) . . ?
C8 N2 Fe1 115.75(19) . . ?
C3 N2 Fe1 110.03(18) . . ?
C14 N3 C7 107.1(2) . . ?
C14 N3 C4 108.5(2) . . ?
C7 N3 C4 110.0(2) . . ?
C14 N3 Fe1 106.17(19) . . ?
C7 N3 Fe1 115.32(19) . . ?
C4 N3 Fe1 109.49(18) . . ?
C12 N4 C10 107.6(2) . . ?
C12 N4 C13 108.8(2) . . ?
C10 N4 C13 106.5(2) . . ?
C12 N4 Fe1 105.87(18) . . ?
C10 N4 Fe1 119.66(19) . . ?
C13 N4 Fe1 108.13(18) . . ?
C24 N5 C20 116.0(3) . . ?
C24 N5 Fe1 129.9(2) . . ?
C20 N5 Fe1 114.08(19) . . ?
C19 N6 C15 116.1(3) . . ?
C19 N6 Fe1 129.2(2) . . ?
C15 N6 Fe1 114.6(2) . . ?
C37 N1A C29 107.2(2) . . ?
C37 N1A C30 109.2(3) . . ?
C29 N1A C30 106.3(2) . . ?
C37 N1A Fe1A 106.24(18) . . ?
C29 N1A Fe1A 119.9(2) . . ?
C30 N1A Fe1A 107.75(18) . . ?
C36 N3A C27 106.4(2) . . ?
C36 N3A C26 108.5(3) . . ?
C27 N3A C26 110.5(2) . . ?
C36 N3A Fe1A 105.96(19) . . ?
C27 N3A Fe1A 115.6(2) . . ?
C26 N3A Fe1A 109.52(19) . . ?
C31 N2A C32 106.4(2) . . ?
C31 N2A C25 108.7(2) . . ?
C32 N2A C25 109.7(2) . . ?
C31 N2A Fe1A 106.67(19) . . ?
C32 N2A Fe1A 115.7(2) . . ?
C25 N2A Fe1A 109.35(19) . . ?
C38 N4A C34 107.7(2) . . ?
C38 N4A C35 108.4(3) . . ?
C34 N4A C35 106.3(2) . . ?
C38 N4A Fe1A 106.19(19) . . ?
C34 N4A Fe1A 119.9(2) . . ?
C35 N4A Fe1A 107.94(18) . . ?
C44 N5A C48 116.0(3) . . ?
C44 N5A Fe1A 114.2(2) . . ?
C48 N5A Fe1A 129.3(2) . . ?
C39 N6A C43 116.1(3) . . ?
C39 N6A Fe1A 114.6(2) . . ?
C43 N6A Fe1A 129.1(2) . . ?
H1V O1 H1W 108(4) . . ?
H2V O2 H2W 112(4) . . ?
H3V O3A H3W 84(4) . . ?
H3V O3B H3W 91(4) . . ?
N1 C1 C2 112.0(2) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 109.8(2) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 112.3(2) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 113.0(2) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C6 114.3(2) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 113.4(3) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C6 115.4(3) . . ?
N3 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 C9 115.2(2) . . ?
N2 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C8 113.4(3) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 C9 114.5(2) . . ?
N4 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 C20 110.0(2) . . ?
N1 C11 H11A 109.7 . . ?
C20 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C20 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C15 110.8(2) . . ?
N4 C12 H12A 109.5 . . ?
C15 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C14 112.0(3) . . ?
N4 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 C13 109.3(3) . . ?
N3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N6 C15 C16 123.3(3) . . ?
N6 C15 C12 115.6(3) . . ?
C16 C15 C12 121.1(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N6 C19 C18 123.6(3) . . ?
N6 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
N5 C20 C21 122.7(3) . . ?
N5 C20 C11 116.1(3) . . ?
C21 C20 C11 121.1(3) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 H22A 121.3 . . ?
C21 C22 H22A 121.3 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
N5 C24 C23 124.0(3) . . ?
N5 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
N2A C25 C26 113.8(3) . . ?
N2A C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N2A C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3A C26 C25 113.4(3) . . ?
N3A C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N3A C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N3A C27 C28 114.8(3) . . ?
N3A C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N3A C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 113.6(3) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N1A C29 C28 114.1(3) . . ?
N1A C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
N1A C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N1A C30 C31 111.8(3) . . ?
N1A C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N1A C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
N2A C31 C30 109.0(3) . . ?
N2A C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
N2A C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N2A C32 C33 114.5(3) . . ?
N2A C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N2A C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 113.6(3) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N4A C34 C33 113.9(3) . . ?
N4A C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
N4A C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 N4A 111.3(3) . . ?
C36 C35 H35A 109.4 . . ?
N4A C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
N4A C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N3A C36 C35 110.1(3) . . ?
N3A C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N3A C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
N1A C37 C44 111.2(3) . . ?
N1A C37 H37A 109.4 . . ?
C44 C37 H37A 109.4 . . ?
N1A C37 H37B 109.4 . . ?
C44 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N4A C38 C39 111.2(3) . . ?
N4A C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
N4A C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N6A C39 C40 123.5(3) . . ?
N6A C39 C38 116.5(3) . . ?
C40 C39 C38 120.0(3) . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C42 117.7(3) . . ?
C40 C41 H41A 121.2 . . ?
C42 C41 H41A 121.2 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
N6A C43 C42 123.3(3) . . ?
N6A C43 H43A 118.4 . . ?
C42 C43 H43A 118.4 . . ?
N5A C44 C45 123.3(3) . . ?
N5A C44 C37 116.7(3) . . ?
C45 C44 C37 119.9(3) . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46A 120.7 . . ?
C45 C46 H46A 120.7 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
N5A C48 C47 123.9(3) . . ?
N5A C48 H48A 118.1 . . ?
C47 C48 H48A 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O1 0.99 2.42 3.369(4) 160.0 3_656
C2 H2A Cl3 0.99 2.76 3.479(3) 130.1 2_645
C3 H3A Cl3 0.99 2.92 3.744(3) 141.7 4_566
C5 H5B Cl1 0.99 2.72 3.617(3) 151.5 .
C6 H6B Cl4 0.99 2.67 3.632(3) 165.0 .
C9 H9B Cl2 0.99 2.94 3.908(3) 167.2 .
C9 H9A Cl3 0.99 2.92 3.722(3) 138.2 4_566
C11 H11B Cl2 0.99 2.93 3.840(3) 153.9 2_645
C11 H11A Cl1 0.99 2.93 3.799(3) 146.9 .
C13 H13A O2 0.99 2.31 3.221(4) 153.3 2_655
C16 H16A O1 0.95 2.50 3.398(4) 157.2 2_655
C19 H19A Cl1 0.95 2.69 3.447(3) 137.5 .
C21 H21A Cl2 0.95 2.84 3.653(3) 143.7 2_645
C23 H23A Cl3 0.95 2.88 3.493(3) 123.7 .
C24 H24A Cl3 0.95 2.82 3.473(3) 127.0 .
C25 H25B Cl1 0.99 2.55 3.409(3) 144.4 4_566
C26 H26B Cl2 0.99 2.75 3.590(3) 142.8 3_666
C29 H29B Cl4 0.99 2.65 3.588(3) 158.2 2
C30 H30A O3A 0.99 2.62 3.355(17) 131.3 .
C30 H30A O3B 0.99 2.61 3.46(2) 144.5 .
C33 H33A Cl3 0.99 2.82 3.771(3) 160.8 2_655
C35 H35B Cl4 0.99 2.96 3.785(4) 141.5 1_565
C40 H40A Cl1 0.95 2.67 3.591(3) 162.8 1_565
C43 H43A Cl4 0.95 2.72 3.505(3) 140.3 2
C48 H48A Cl2 0.95 2.97 3.641(3) 129.1 2_655
O1 H1V Cl3 0.75(4) 2.55(4) 3.286(3) 171(4) 4_566
O1 H1W Cl2 0.83(4) 2.42(4) 3.247(3) 177(3) .
O2 H2W Cl2 0.89(4) 2.30(4) 3.196(3) 179(3) .
O2 H2V Cl3 0.74(4) 2.51(4) 3.243(3) 172(4) .
O3A H3V Cl4 1.08(4) 2.22(4) 3.187(13) 147(4) .
O3B H3V Cl4 0.95(4) 2.22(4) 3.152(10) 168(4) .
O3A H3W Cl1 0.77(4) 2.52(4) 3.243(13) 157(7) .
O3B H3W Cl1 0.82(4) 2.52(4) 3.214(12) 144(6) .

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1828318'
_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Cl8 Fe3 N6'
_chemical_formula_weight         859.74

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   21.7383(15)
_cell_length_b                   8.0208(5)
_cell_length_c                   20.5678(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.832(2)
_cell_angle_gamma                90
_cell_volume                     3305.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7748
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.35
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   0.871
_exptl_transmission_factor_max   0.905
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.974
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20871
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2914
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+9.0312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2914
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.69441(6) 0.7500 0.00990(12) Uani 1 2 d S T P . .
Fe2 Fe 0.66457(2) 0.27478(5) 0.59586(2) 0.01701(11) Uani 1 1 d . . . . .
N1 N 0.41591(10) 0.6987(3) 0.77563(11) 0.0145(5) Uani 1 1 d . . . . .
N3 N 0.54846(10) 0.8804(3) 0.81888(11) 0.0143(5) Uani 1 1 d . . . . .
N5 N 0.44364(10) 0.5168(2) 0.68143(11) 0.0127(5) Uani 1 1 d . . . . .
C1 C 0.42171(13) 0.7507(3) 0.84771(14) 0.0178(6) Uani 1 1 d . . . . .
H1A H 0.4422 0.6586 0.8812 0.021 Uiso 1 1 calc R U . . .
H1B H 0.3764 0.7696 0.8468 0.021 Uiso 1 1 calc R U . . .
C2 C 0.46280(13) 0.9071(3) 0.87461(15) 0.0194(6) Uani 1 1 d . . . . .
H2A H 0.4606 0.9388 0.9202 0.023 Uiso 1 1 calc R U . . .
H2B H 0.4425 0.9988 0.8408 0.023 Uiso 1 1 calc R U . . .
C3 C 0.53562(13) 0.8904(3) 0.88505(14) 0.0174(6) Uani 1 1 d . . . . .
H3A H 0.5604 0.9872 0.9128 0.021 Uiso 1 1 calc R U . . .
H3B H 0.5540 0.7890 0.9133 0.021 Uiso 1 1 calc R U . . .
C4 C 0.36369(12) 0.8095(3) 0.72338(14) 0.0181(6) Uani 1 1 d . . . . .
H4A H 0.3196 0.7542 0.7084 0.022 Uiso 1 1 calc R U . . .
H4B H 0.3612 0.9156 0.7468 0.022 Uiso 1 1 calc R U . . .
C5 C 0.37847(12) 0.8470(3) 0.65905(14) 0.0156(6) Uani 1 1 d . . . . .
H5B H 0.3653 0.7509 0.6263 0.019 Uiso 1 1 calc R U . . .
H5A H 0.3525 0.9455 0.6342 0.019 Uiso 1 1 calc R U . . .
C6 C 0.53331(13) 1.0445(3) 0.78075(15) 0.0189(6) Uani 1 1 d . . . . .
H6A H 0.5688 1.0702 0.7634 0.023 Uiso 1 1 calc R U . . .
H6B H 0.5335 1.1334 0.8142 0.023 Uiso 1 1 calc R U . . .
C7 C 0.44568(12) 0.4646(3) 0.62014(14) 0.0152(6) Uani 1 1 d . . . . .
H7A H 0.4823 0.4988 0.6089 0.018 Uiso 1 1 calc R U . . .
C8 C 0.39728(13) 0.3637(3) 0.57235(14) 0.0176(6) Uani 1 1 d . . . . .
H8A H 0.4010 0.3304 0.5297 0.021 Uiso 1 1 calc R U . . .
C9 C 0.34372(13) 0.3120(3) 0.58738(14) 0.0187(6) Uani 1 1 d . . . . .
H9A H 0.3097 0.2438 0.5553 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69843(4) 0.10188(11) 0.53526(4) 0.0392(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71190(3) 0.52044(9) 0.60560(4) 0.02694(17) Uani 1 1 d . . . . .
Cl3 Cl 0.69104(3) 0.17005(9) 0.70230(4) 0.02365(16) Uani 1 1 d . . . . .
Cl4 Cl 0.55541(3) 0.31105(8) 0.54622(4) 0.02092(16) Uani 1 1 d . . . . .
C10 C 0.34097(13) 0.3623(3) 0.65051(14) 0.0163(6) Uani 1 1 d . . . . .
H10A H 0.3049 0.3281 0.6626 0.020 Uiso 1 1 calc R U . . .
C11 C 0.39105(12) 0.4627(3) 0.69611(13) 0.0139(5) Uani 1 1 d . . . . .
C12 C 0.39060(13) 0.5244(3) 0.76418(14) 0.0160(6) Uani 1 1 d . . . . .
H12A H 0.3446 0.5206 0.7629 0.019 Uiso 1 1 calc R U . . .
H12B H 0.4193 0.4526 0.8034 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 2.044(2) . ?
Fe1 N5 2.044(2) 2_656 ?
Fe1 N3 2.045(2) . ?
Fe1 N3 2.045(2) 2_656 ?
Fe1 N1 2.090(2) . ?
Fe1 N1 2.090(2) 2_656 ?
Fe2 Cl1 2.1750(9) . ?
Fe2 Cl2 2.1958(8) . ?
Fe2 Cl3 2.2027(8) . ?
Fe2 Cl4 2.2086(7) . ?
N1 C12 1.488(3) . ?
N1 C1 1.498(3) . ?
N1 C4 1.512(3) . ?
N3 C3 1.494(3) . ?
N3 C5 1.497(3) 2_656 ?
N3 C6 1.502(3) . ?
N5 C7 1.345(3) . ?
N5 C11 1.362(3) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.508(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.497(3) 2_656 ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 C6 1.508(5) 2_656 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.489(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
N5 Fe1 N5 91.63(11) . 2_656 ?
N5 Fe1 N3 174.77(8) . . ?
N5 Fe1 N3 91.19(8) 2_656 . ?
N5 Fe1 N3 91.19(8) . 2_656 ?
N5 Fe1 N3 174.76(8) 2_656 2_656 ?
N3 Fe1 N3 86.35(12) . 2_656 ?
N5 Fe1 N1 80.61(8) . . ?
N5 Fe1 N1 100.74(8) 2_656 . ?
N3 Fe1 N1 94.53(8) . . ?
N3 Fe1 N1 84.08(8) 2_656 . ?
N5 Fe1 N1 100.74(8) . 2_656 ?
N5 Fe1 N1 80.61(8) 2_656 2_656 ?
N3 Fe1 N1 84.08(8) . 2_656 ?
N3 Fe1 N1 94.53(8) 2_656 2_656 ?
N1 Fe1 N1 178.10(12) . 2_656 ?
Cl1 Fe2 Cl2 111.94(4) . . ?
Cl1 Fe2 Cl3 108.08(3) . . ?
Cl2 Fe2 Cl3 108.61(3) . . ?
Cl1 Fe2 Cl4 111.16(3) . . ?
Cl2 Fe2 Cl4 107.78(3) . . ?
Cl3 Fe2 Cl4 109.22(3) . . ?
C12 N1 C1 107.6(2) . . ?
C12 N1 C4 108.1(2) . . ?
C1 N1 C4 106.95(19) . . ?
C12 N1 Fe1 104.50(14) . . ?
C1 N1 Fe1 120.56(15) . . ?
C4 N1 Fe1 108.63(15) . . ?
C3 N3 C5 106.54(19) . 2_656 ?
C3 N3 C6 110.4(2) . . ?
C5 N3 C6 107.89(19) 2_656 . ?
C3 N3 Fe1 116.25(16) . . ?
C5 N3 Fe1 106.26(15) 2_656 . ?
C6 N3 Fe1 109.13(15) . . ?
C7 N5 C11 116.4(2) . . ?
C7 N5 Fe1 129.36(17) . . ?
C11 N5 Fe1 113.52(17) . . ?
N1 C1 C2 113.8(2) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 114.4(2) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N3 C3 C2 115.4(2) . . ?
N3 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
N3 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 N1 112.6(2) . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C4 109.4(2) 2_656 . ?
N3 C5 H5B 109.8 2_656 . ?
C4 C5 H5B 109.8 . . ?
N3 C5 H5A 109.8 2_656 . ?
C4 C5 H5A 109.8 . . ?
H5B C5 H5A 108.2 . . ?
N3 C6 C6 112.49(15) . 2_656 ?
N3 C6 H6A 109.1 . . ?
C6 C6 H6A 109.1 2_656 . ?
N3 C6 H6B 109.1 . . ?
C6 C6 H6B 109.1 2_656 . ?
H6A C6 H6B 107.8 . . ?
N5 C7 C8 123.6(2) . . ?
N5 C7 H7A 118.2 . . ?
C8 C7 H7A 118.2 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
N5 C11 C10 122.8(2) . . ?
N5 C11 C12 114.5(2) . . ?
C10 C11 C12 122.7(2) . . ?
N1 C12 C11 108.9(2) . . ?
N1 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B Cl4 0.99 2.84 3.561(3) 130.5 6_566
C4 H4B Cl3 0.99 2.73 3.678(3) 159.7 2_666
C4 H4A Cl3 0.99 2.83 3.776(3) 160.2 3_455
C5 H5A Cl2 0.99 2.94 3.629(2) 127.3 3_455
C7 H7A Cl4 0.95 2.84 3.512(3) 128.8 .

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_complex3_293K
_database_code_depnum_ccdc_archive 'CCDC 1820714'
_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 B2 F8 Fe N6'
_chemical_formula_weight         638.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.0789(10)
_cell_length_b                   12.0262(11)
_cell_length_c                   21.201(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.212(3)
_cell_angle_gamma                90
_cell_volume                     2760.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5259
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.80

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   0.896
_exptl_transmission_factor_max   0.929
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35819
_diffrn_reflns_av_unetI/netI     0.1222
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             4608
_reflns_number_gt                2936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+0.0171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4608
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70693(5) 0.21801(4) 0.40617(3) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.6841(3) 0.3282(3) 0.48569(17) 0.0347(9) Uani 1 1 d . . . . .
N3 N 0.5952(3) 0.3257(3) 0.33326(18) 0.0343(9) Uani 1 1 d . . . . .
N2 N 0.5226(3) 0.1620(3) 0.41487(18) 0.0371(9) Uani 1 1 d . . . . .
N4 N 0.7014(3) 0.1125(3) 0.32012(17) 0.0368(9) Uani 1 1 d . . . . .
N5 N 0.8012(3) 0.1216(3) 0.49078(17) 0.0335(9) Uani 1 1 d . . . . .
N6 N 0.8801(3) 0.2656(3) 0.38008(18) 0.0359(9) Uani 1 1 d . . . . .
C1 C 0.6836(4) 0.4491(3) 0.4717(2) 0.0438(12) Uani 1 1 d . . . . .
H1A H 0.7659 0.4708 0.4677 0.053 Uiso 1 1 calc R U . . .
H1B H 0.6649 0.4889 0.5083 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5932(4) 0.4854(3) 0.4116(2) 0.0447(12) Uani 1 1 d . . . . .
H2A H 0.5117 0.4595 0.4147 0.054 Uiso 1 1 calc R U . . .
H2B H 0.5908 0.5660 0.4110 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6184(4) 0.4463(3) 0.3483(2) 0.0400(12) Uani 1 1 d . . . . .
H3A H 0.5677 0.4895 0.3140 0.048 Uiso 1 1 calc R U . . .
H3B H 0.7040 0.4622 0.3478 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4621(4) 0.2987(4) 0.3242(3) 0.0510(14) Uani 1 1 d . . . . .
H4A H 0.4165 0.3680 0.3207 0.061 Uiso 1 1 calc R U . . .
H4B H 0.4371 0.2602 0.2833 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4241(4) 0.2305(4) 0.3743(3) 0.0632(16) Uani 1 1 d . . . . .
H6A H 0.3583 0.1813 0.3535 0.076 Uiso 1 1 calc R U . . .
H6B H 0.3902 0.2796 0.4025 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5672(4) 0.2971(4) 0.5055(3) 0.0515(13) Uani 1 1 d . . . . .
H5A H 0.5037 0.3508 0.4877 0.062 Uiso 1 1 calc R U . . .
H5B H 0.5801 0.3006 0.5521 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5226(4) 0.1829(4) 0.4835(3) 0.0476(12) Uani 1 1 d . . . . .
H7A H 0.5750 0.1283 0.5097 0.057 Uiso 1 1 calc R U . . .
H7B H 0.4394 0.1732 0.4904 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6369(5) 0.3002(3) 0.2735(2) 0.0487(13) Uani 1 1 d . . . . .
H8A H 0.7189 0.3307 0.2762 0.058 Uiso 1 1 calc R U . . .
H8B H 0.5817 0.3351 0.2372 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6397(5) 0.1751(4) 0.2621(2) 0.0564(14) Uani 1 1 d . . . . .
H9A H 0.5556 0.1482 0.2484 0.068 Uiso 1 1 calc R U . . .
H9B H 0.6824 0.1607 0.2274 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8326(5) 0.0961(4) 0.3198(3) 0.0554(14) Uani 1 1 d . . . . .
H10A H 0.8399 0.0669 0.2781 0.066 Uiso 1 1 calc R U . . .
H10B H 0.8668 0.0414 0.3523 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7919(4) 0.3026(3) 0.5377(2) 0.0468(13) Uani 1 1 d . . . . .
H11A H 0.7797 0.3345 0.5779 0.056 Uiso 1 1 calc R U . . .
H11B H 0.8653 0.3359 0.5277 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6438(5) 0.0022(3) 0.3215(2) 0.0510(14) Uani 1 1 d . . . . .
H12A H 0.6965 -0.0427 0.3542 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6403 -0.0337 0.2802 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5159(5) 0.0034(4) 0.3351(3) 0.0657(16) Uani 1 1 d . . . . .
H13A H 0.4821 -0.0710 0.3281 0.079 Uiso 1 1 calc R U . . .
H13B H 0.4648 0.0517 0.3037 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5042(5) 0.0411(4) 0.4020(3) 0.0518(14) Uani 1 1 d . . . . .
H14A H 0.4228 0.0208 0.4082 0.062 Uiso 1 1 calc R U . . .
H14B H 0.5642 0.0007 0.4337 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8102(4) 0.1785(3) 0.5457(2) 0.0378(11) Uani 1 1 d . . . . .
C16 C 0.8363(4) 0.1293(4) 0.6052(2) 0.0524(14) Uani 1 1 d . . . . .
H16A H 0.8395 0.1714 0.6424 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8576(4) 0.0168(4) 0.6092(3) 0.0554(14) Uani 1 1 d . . . . .
H17A H 0.8739 -0.0188 0.6490 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8545(4) -0.0419(4) 0.5539(3) 0.0501(14) Uani 1 1 d . . . . .
H18A H 0.8717 -0.1177 0.5555 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8258(4) 0.0123(3) 0.4961(2) 0.0434(12) Uani 1 1 d . . . . .
H19A H 0.8232 -0.0284 0.4586 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9474(5) 0.3568(4) 0.3963(3) 0.0539(14) Uani 1 1 d . . . . .
H20A H 0.9308 0.4014 0.4293 0.065 Uiso 1 1 calc R U . . .
C21 C 1.0418(5) 0.3883(5) 0.3658(3) 0.0636(16) Uani 1 1 d . . . . .
H21A H 1.0874 0.4526 0.3781 0.076 Uiso 1 1 calc R U . . .
C22 C 1.0658(5) 0.3229(5) 0.3177(3) 0.0643(16) Uani 1 1 d . . . . .
H22A H 1.1285 0.3417 0.2967 0.077 Uiso 1 1 calc R U . . .
C23 C 0.9968(5) 0.2289(4) 0.3004(3) 0.0576(14) Uani 1 1 d . . . . .
H23A H 1.0110 0.1838 0.2671 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9072(4) 0.2029(4) 0.3329(2) 0.0434(12) Uani 1 1 d . . . . .
B1 B 0.2835(6) 0.5975(5) 0.3032(3) 0.0517(15) Uani 1 1 d . . . . .
F1 F 0.2986(4) 0.5480(4) 0.24858(19) 0.1129(14) Uani 1 1 d . . . . .
F2 F 0.3696(5) 0.6757(4) 0.3234(2) 0.1350(18) Uani 1 1 d . . . . .
F3 F 0.1675(3) 0.6367(3) 0.29918(18) 0.1058(14) Uani 1 1 d . . . . .
F4 F 0.2993(3) 0.5208(3) 0.35314(19) 0.0925(12) Uani 1 1 d . . . . .
B2 B 1.1772(8) 0.2754(6) 0.5814(5) 0.072(2) Uani 1 1 d . . . . .
F8A F 1.0865(18) 0.2727(19) 0.5246(7) 0.175(11) Uani 0.377(14) 1 d . . P A 1
F7A F 1.168(3) 0.3747(16) 0.6059(12) 0.144(15) Uani 0.377(14) 1 d . . P A 1
F6A F 1.2802(17) 0.2394(18) 0.5662(14) 0.121(10) Uani 0.377(14) 1 d . . P A 1
F5A F 1.136(3) 0.1885(19) 0.6116(11) 0.124(10) Uani 0.377(14) 1 d . . P A 1
F8B F 1.2684(8) 0.2878(10) 0.6370(4) 0.133(4) Uani 0.623(14) 1 d . . P A -1
F7B F 1.1121(13) 0.3676(9) 0.5759(9) 0.153(7) Uani 0.623(14) 1 d . . P A -1
F6B F 1.2369(15) 0.2731(12) 0.5324(7) 0.127(6) Uani 0.623(14) 1 d . . P A -1
F5B F 1.1073(13) 0.1917(11) 0.5881(10) 0.160(8) Uani 0.623(14) 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 2.183(4) . ?
Fe1 N3 2.188(3) . ?
Fe1 N2 2.195(3) . ?
Fe1 N1 2.200(3) . ?
Fe1 N5 2.205(3) . ?
Fe1 N4 2.213(4) . ?
N1 C11 1.476(5) . ?
N1 C1 1.484(5) . ?
N1 C5 1.492(6) . ?
N3 C8 1.471(6) . ?
N3 C4 1.482(5) . ?
N3 C3 1.495(5) . ?
N2 C7 1.477(6) . ?
N2 C14 1.486(5) . ?
N2 C6 1.487(5) . ?
N4 C10 1.467(6) . ?
N4 C12 1.475(5) . ?
N4 C9 1.481(5) . ?
N5 C15 1.336(5) . ?
N5 C19 1.342(5) . ?
N6 C20 1.330(5) . ?
N6 C24 1.336(6) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.504(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C6 1.473(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C7 1.499(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C24 1.520(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15 1.511(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.506(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.368(6) . ?
C16 C17 1.373(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.363(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.365(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.357(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.360(7) . ?
C23 H23A 0.9300 . ?
B1 F2 1.343(7) . ?
B1 F1 1.343(7) . ?
B1 F3 1.355(7) . ?
B1 F4 1.388(7) . ?
B2 F5B 1.296(13) . ?
B2 F7A 1.314(19) . ?
B2 F7B 1.314(15) . ?
B2 F6A 1.32(2) . ?
B2 F6B 1.345(16) . ?
B2 F5A 1.353(19) . ?
B2 F8B 1.388(11) . ?
B2 F8A 1.396(17) . ?
F8A F7B 1.56(2) . ?
F8A F5B 1.64(2) . ?
F8A F6B 1.64(2) . ?
F7A F7B 0.79(3) . ?
F7A F8B 1.56(3) . ?
F6A F6B 0.87(2) . ?
F6A F8B 1.64(3) . ?
F5A F5B 0.54(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Fe1 N3 93.56(13) . . ?
N6 Fe1 N2 170.13(14) . . ?
N3 Fe1 N2 80.99(13) . . ?
N6 Fe1 N1 106.61(13) . . ?
N3 Fe1 N1 92.60(13) . . ?
N2 Fe1 N1 81.99(13) . . ?
N6 Fe1 N5 93.08(13) . . ?
N3 Fe1 N5 170.32(13) . . ?
N2 Fe1 N5 93.39(13) . . ?
N1 Fe1 N5 78.74(13) . . ?
N6 Fe1 N4 79.28(13) . . ?
N3 Fe1 N4 81.04(13) . . ?
N2 Fe1 N4 91.69(14) . . ?
N1 Fe1 N4 171.70(13) . . ?
N5 Fe1 N4 107.14(12) . . ?
C11 N1 C1 108.8(3) . . ?
C11 N1 C5 110.6(4) . . ?
C1 N1 C5 109.6(3) . . ?
C11 N1 Fe1 104.0(2) . . ?
C1 N1 Fe1 115.7(3) . . ?
C5 N1 Fe1 108.2(3) . . ?
C8 N3 C4 109.1(4) . . ?
C8 N3 C3 108.3(3) . . ?
C4 N3 C3 111.2(3) . . ?
C8 N3 Fe1 104.6(2) . . ?
C4 N3 Fe1 111.1(2) . . ?
C3 N3 Fe1 112.2(2) . . ?
C7 N2 C14 108.6(3) . . ?
C7 N2 C6 108.8(4) . . ?
C14 N2 C6 112.4(4) . . ?
C7 N2 Fe1 103.0(3) . . ?
C14 N2 Fe1 112.2(3) . . ?
C6 N2 Fe1 111.3(3) . . ?
C10 N4 C12 108.2(3) . . ?
C10 N4 C9 110.4(4) . . ?
C12 N4 C9 110.4(3) . . ?
C10 N4 Fe1 103.1(3) . . ?
C12 N4 Fe1 115.9(3) . . ?
C9 N4 Fe1 108.7(3) . . ?
C15 N5 C19 116.9(4) . . ?
C15 N5 Fe1 112.0(3) . . ?
C19 N5 Fe1 129.5(3) . . ?
C20 N6 C24 117.2(4) . . ?
C20 N6 Fe1 128.7(3) . . ?
C24 N6 Fe1 112.9(3) . . ?
N1 C1 C2 115.2(4) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N3 C3 C2 115.9(3) . . ?
N3 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
N3 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C6 C4 N3 117.2(4) . . ?
C6 C4 H4A 108.0 . . ?
N3 C4 H4A 108.0 . . ?
C6 C4 H4B 108.0 . . ?
N3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
C4 C6 N2 116.0(4) . . ?
C4 C6 H6A 108.3 . . ?
N2 C6 H6A 108.3 . . ?
C4 C6 H6B 108.3 . . ?
N2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N1 C5 C7 113.0(4) . . ?
N1 C5 H5A 109.0 . . ?
C7 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C7 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C7 C5 113.1(4) . . ?
N2 C7 H7A 108.9 . . ?
C5 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 111.3(4) . . ?
N3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N4 C9 C8 113.0(4) . . ?
N4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 C24 112.7(4) . . ?
N4 C10 H10A 109.0 . . ?
C24 C10 H10A 109.0 . . ?
N4 C10 H10B 109.0 . . ?
C24 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C15 111.0(3) . . ?
N1 C11 H11A 109.4 . . ?
C15 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C15 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 C13 115.1(4) . . ?
N4 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N4 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
N2 C14 C13 115.3(4) . . ?
N2 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N5 C15 C16 123.0(4) . . ?
N5 C15 C11 115.2(4) . . ?
C16 C15 C11 121.8(4) . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
N5 C19 C18 123.3(4) . . ?
N5 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
N6 C20 C21 122.6(5) . . ?
N6 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
N6 C24 C23 123.6(4) . . ?
N6 C24 C10 114.5(4) . . ?
C23 C24 C10 121.8(4) . . ?
F2 B1 F1 112.1(5) . . ?
F2 B1 F3 112.1(5) . . ?
F1 B1 F3 112.9(5) . . ?
F2 B1 F4 104.7(5) . . ?
F1 B1 F4 110.2(5) . . ?
F3 B1 F4 104.1(5) . . ?
F5B B2 F7A 124.4(13) . . ?
F5B B2 F7B 109.6(11) . . ?
F7A B2 F7B 35.2(14) . . ?
F5B B2 F6A 109.7(12) . . ?
F7A B2 F6A 122.4(16) . . ?
F7B B2 F6A 137.8(13) . . ?
F5B B2 F6B 118.1(12) . . ?
F7A B2 F6B 114.6(12) . . ?
F7B B2 F6B 107.4(12) . . ?
F6A B2 F6B 38.2(10) . . ?
F5B B2 F5A 23.2(16) . . ?
F7A B2 F5A 116.9(17) . . ?
F7B B2 F5A 117.5(16) . . ?
F6A B2 F5A 104.7(17) . . ?
F6B B2 F5A 128.2(15) . . ?
F5B B2 F8B 109.6(12) . . ?
F7A B2 F8B 70.7(13) . . ?
F7B B2 F8B 105.8(10) . . ?
F6A B2 F8B 74.4(13) . . ?
F6B B2 F8B 105.6(9) . . ?
F5A B2 F8B 86.4(14) . . ?
F5B B2 F8A 74.8(12) . . ?
F7A B2 F8A 105.2(16) . . ?
F7B B2 F8A 70.3(11) . . ?
F6A B2 F8A 106.5(16) . . ?
F6B B2 F8A 73.5(11) . . ?
F5A B2 F8A 98.0(15) . . ?
F8B B2 F8A 175.1(12) . . ?
B2 F8A F7B 52.4(9) . . ?
B2 F8A F5B 49.8(7) . . ?
F7B F8A F5B 83.7(10) . . ?
B2 F8A F6B 51.8(8) . . ?
F7B F8A F6B 84.0(12) . . ?
F5B F8A F6B 87.4(9) . . ?
F7B F7A B2 72.4(19) . . ?
F7B F7A F8B 129(2) . . ?
B2 F7A F8B 56.9(11) . . ?
F6B F6A B2 72.3(19) . . ?
F6B F6A F8B 117(3) . . ?
B2 F6A F8B 54.6(10) . . ?
F5B F5A B2 72(3) . . ?
B2 F8B F7A 52.4(8) . . ?
B2 F8B F6A 51.0(8) . . ?
F7A F8B F6A 92.3(11) . . ?
F7A F7B B2 72(2) . . ?
F7A F7B F8A 129(3) . . ?
B2 F7B F8A 57.3(7) . . ?
F6A F6B B2 70(2) . . ?
F6A F6B F8A 117(2) . . ?
B2 F6B F8A 54.7(9) . . ?
F5A F5B B2 84(3) . . ?
F5A F5B F8A 140(3) . . ?
B2 F5B F8A 55.4(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A F7A 0.97 2.63 3.324(18) 128.8 3_766
C2 H2A F4 0.97 2.55 3.258(6) 130.2 .
C3 H3B F7A 0.97 2.50 3.19(2) 128.8 3_766
C4 H4A F4 0.97 2.43 3.352(6) 158.3 .
C4 H4B F3 0.97 2.40 3.333(6) 161.8 2_545
C5 H5B F2 0.97 2.59 3.561(7) 174.6 3_666
C7 H7A N5 0.97 2.62 3.145(6) 114.1 .
C8 H8A N6 0.97 2.64 3.157(6) 113.4 .
C9 H9A F3 0.97 2.47 3.408(6) 162.9 2_545
C9 H9B F7A 0.97 2.58 3.44(2) 148.0 4_565
C9 H9B F8B 0.97 2.40 3.296(12) 154.2 4_565
C11 H11A F3 0.97 2.57 3.469(6) 154.2 3_666
C11 H11A F4 0.97 2.54 3.446(6) 154.7 3_666
C11 H11B F8A 0.97 2.58 3.35(2) 136.8 .
C12 H12A F5A 0.97 2.54 3.43(3) 151.6 3_756
C13 H13B F3 0.97 2.57 3.514(7) 165.1 2_545
C16 H16A F3 0.93 2.63 3.474(6) 151.3 3_666
C18 H18A F8A 0.93 2.63 3.37(2) 137.2 3_756
C19 H19A F5A 0.93 2.53 3.41(3) 158.0 3_756
C19 H19A F5B 0.93 2.40 3.211(18) 146.1 3_756
C23 H23A F2 0.93 2.55 3.337(7) 142.3 2_645

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_complex3_120K
_database_code_depnum_ccdc_archive 'CCDC 1820713'
_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 B2 F8 Fe N6'
_chemical_formula_weight         638.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.072(5)
_cell_length_b                   11.983(6)
_cell_length_c                   21.198(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.346(17)
_cell_angle_gamma                90
_cell_volume                     2747(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8378
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.12

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   0.895
_exptl_transmission_factor_max   0.929
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33934
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         24.217
_diffrn_reflns_theta_full        24.217
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             4268
_reflns_number_gt                3375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+3.3482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4268
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.69623(3) 0.22520(3) 0.40341(2) 0.00971(11) Uani 1 1 d . . . . .
N1 N 0.6859(2) 0.33816(18) 0.47939(11) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.5999(2) 0.32292(18) 0.33048(11) 0.0140(5) Uani 1 1 d . . . . .
N2 N 0.5272(2) 0.17298(18) 0.41983(11) 0.0133(5) Uani 1 1 d . . . . .
N4 N 0.7016(2) 0.11330(19) 0.32627(11) 0.0169(5) Uani 1 1 d . . . . .
N5 N 0.7862(2) 0.13313(18) 0.48198(11) 0.0127(5) Uani 1 1 d . . . . .
N6 N 0.8611(2) 0.27347(19) 0.37951(10) 0.0141(5) Uani 1 1 d . . . . .
C1 C 0.6793(3) 0.4599(2) 0.46584(14) 0.0175(7) Uani 1 1 d . . . . .
H1A H 0.7620 0.4864 0.4618 0.021 Uiso 1 1 calc R U . . .
H1B H 0.6575 0.4991 0.5030 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5860(3) 0.4907(2) 0.40500(13) 0.0170(7) Uani 1 1 d . . . . .
H2A H 0.5797 0.5731 0.4024 0.020 Uiso 1 1 calc R U . . .
H2B H 0.5041 0.4617 0.4087 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6156(3) 0.4464(2) 0.34061(14) 0.0173(7) Uani 1 1 d . . . . .
H3A H 0.5612 0.4851 0.3040 0.021 Uiso 1 1 calc R U . . .
H3B H 0.7020 0.4663 0.3398 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4648(2) 0.2929(2) 0.31945(13) 0.0162(6) Uani 1 1 d . . . . .
H4A H 0.4454 0.2380 0.2838 0.019 Uiso 1 1 calc R U . . .
H4B H 0.4149 0.3606 0.3058 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4267(2) 0.2431(2) 0.38028(14) 0.0194(7) Uani 1 1 d . . . . .
H6A H 0.4063 0.3047 0.4073 0.023 Uiso 1 1 calc R U . . .
H6B H 0.3516 0.1969 0.3665 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5750(3) 0.3089(2) 0.51015(14) 0.0173(7) Uani 1 1 d . . . . .
H5A H 0.6012 0.3136 0.5577 0.021 Uiso 1 1 calc R U . . .
H5B H 0.5081 0.3640 0.4960 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5265(3) 0.1935(2) 0.49151(13) 0.0171(7) Uani 1 1 d . . . . .
H7A H 0.4412 0.1863 0.4985 0.021 Uiso 1 1 calc R U . . .
H7B H 0.5790 0.1374 0.5187 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6465(3) 0.2955(2) 0.26864(14) 0.0184(7) Uani 1 1 d . . . . .
H8A H 0.5899 0.3282 0.2306 0.022 Uiso 1 1 calc R U . . .
H8B H 0.7297 0.3279 0.2715 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6518(3) 0.1703(2) 0.26114(13) 0.0193(7) Uani 1 1 d . . . . .
H9A H 0.7058 0.1519 0.2309 0.023 Uiso 1 1 calc R U . . .
H9B H 0.5679 0.1417 0.2425 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8358(3) 0.0915(2) 0.32985(14) 0.0173(7) Uani 1 1 d . . . . .
H10A H 0.8469 0.0552 0.2895 0.021 Uiso 1 1 calc R U . . .
H10B H 0.8683 0.0406 0.3663 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8003(3) 0.3166(2) 0.52915(14) 0.0161(6) Uani 1 1 d . . . . .
H11A H 0.7943 0.3527 0.5704 0.019 Uiso 1 1 calc R U . . .
H11B H 0.8729 0.3478 0.5149 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6370(3) 0.0031(2) 0.32489(15) 0.0209(7) Uani 1 1 d . . . . .
H12A H 0.6879 -0.0469 0.3571 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6307 -0.0310 0.2818 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5069(3) 0.0107(2) 0.33904(15) 0.0217(7) Uani 1 1 d . . . . .
H13A H 0.4681 -0.0640 0.3323 0.026 Uiso 1 1 calc R U . . .
H13B H 0.4569 0.0619 0.3071 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5002(3) 0.0517(2) 0.40802(14) 0.0184(7) Uani 1 1 d . . . . .
H14A H 0.4164 0.0360 0.4153 0.022 Uiso 1 1 calc R U . . .
H14B H 0.5598 0.0080 0.4401 0.022 Uiso 1 1 calc R U . . .
C15 C 0.8149(2) 0.1933(2) 0.53846(13) 0.0149(6) Uani 1 1 d . . . . .
C16 C 0.8524(3) 0.1461(2) 0.59988(14) 0.0204(7) Uani 1 1 d . . . . .
H16A H 0.8675 0.1919 0.6373 0.024 Uiso 1 1 calc R U . . .
C17 C 0.8670(3) 0.0321(3) 0.60513(14) 0.0216(7) Uani 1 1 d . . . . .
H17A H 0.8909 -0.0027 0.6462 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8456(3) -0.0309(2) 0.54821(14) 0.0204(7) Uani 1 1 d . . . . .
H18A H 0.8584 -0.1093 0.5500 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8049(2) 0.0224(2) 0.48821(14) 0.0166(7) Uani 1 1 d . . . . .
H19A H 0.7901 -0.0220 0.4502 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9231(3) 0.3705(2) 0.39022(14) 0.0200(7) Uani 1 1 d . . . . .
H20A H 0.8975 0.4238 0.4179 0.024 Uiso 1 1 calc R U . . .
C21 C 1.0248(3) 0.3972(3) 0.36210(15) 0.0255(7) Uani 1 1 d . . . . .
H21A H 1.0656 0.4669 0.3715 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0655(3) 0.3219(3) 0.32075(15) 0.0265(8) Uani 1 1 d . . . . .
H22A H 1.1330 0.3396 0.3014 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0048(3) 0.2216(3) 0.30909(14) 0.0233(7) Uani 1 1 d . . . . .
H23A H 1.0294 0.1681 0.2813 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9053(3) 0.1995(2) 0.33915(14) 0.0173(7) Uani 1 1 d . . . . .
B1 B 0.2764(3) 0.5888(3) 0.30485(17) 0.0228(8) Uani 1 1 d . . . . .
F1 F 0.29076(18) 0.54156(18) 0.24528(9) 0.0454(6) Uani 1 1 d . . . . .
F2 F 0.36131(18) 0.67416(17) 0.32188(9) 0.0422(5) Uani 1 1 d . . . . .
F3 F 0.15698(16) 0.62996(14) 0.30070(8) 0.0299(4) Uani 1 1 d . . . . .
F4 F 0.29473(16) 0.50739(14) 0.35407(9) 0.0298(4) Uani 1 1 d . . . . .
B2 B 1.1780(4) 0.2710(3) 0.5783(2) 0.0352(10) Uani 1 1 d . . . . .
F8A F 1.0813(3) 0.2663(3) 0.51615(17) 0.0519(14) Uani 0.565(5) 1 d . . P A 1
F7A F 1.1592(12) 0.3701(11) 0.6047(5) 0.048(3) Uani 0.565(5) 1 d . . P A 1
F6A F 1.2831(5) 0.2532(6) 0.5577(3) 0.0500(18) Uani 0.565(5) 1 d . . P A 1
F5A F 1.1451(14) 0.1796(11) 0.6107(6) 0.038(3) Uani 0.565(5) 1 d . . P A 1
F8B F 1.2914(5) 0.2785(5) 0.6391(2) 0.061(2) Uani 0.435(5) 1 d . . P A -1
F7B F 1.1222(17) 0.3648(13) 0.5881(8) 0.071(6) Uani 0.435(5) 1 d . . P A -1
F6B F 1.2405(9) 0.2737(8) 0.5272(4) 0.055(2) Uani 0.435(5) 1 d . . P A -1
F5B F 1.1235(18) 0.1825(16) 0.5964(9) 0.071(6) Uani 0.435(5) 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.048(2) . ?
Fe1 N5 2.067(2) . ?
Fe1 N2 2.072(2) . ?
Fe1 N6 2.078(2) . ?
Fe1 N4 2.125(2) . ?
Fe1 N1 2.126(2) . ?
N1 C1 1.486(4) . ?
N1 C11 1.487(3) . ?
N1 C5 1.549(4) . ?
N3 C3 1.500(3) . ?
N3 C4 1.507(3) . ?
N3 C8 1.543(4) . ?
N2 C14 1.494(3) . ?
N2 C6 1.499(3) . ?
N2 C7 1.541(4) . ?
N4 C10 1.495(4) . ?
N4 C12 1.499(4) . ?
N4 C9 1.534(4) . ?
N5 C19 1.345(4) . ?
N5 C15 1.375(4) . ?
N6 C20 1.345(4) . ?
N6 C24 1.392(4) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.563(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.559(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C7 1.505(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C24 1.497(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.494(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.559(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.399(4) . ?
C16 C17 1.377(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.408(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.419(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.411(4) . ?
C23 H23A 0.9500 . ?
B1 F2 1.384(4) . ?
B1 F3 1.396(4) . ?
B1 F4 1.411(4) . ?
B1 F1 1.423(4) . ?
B2 F5B 1.317(18) . ?
B2 F7B 1.320(17) . ?
B2 F6A 1.345(7) . ?
B2 F7A 1.348(13) . ?
B2 F5A 1.382(13) . ?
B2 F6B 1.406(9) . ?
B2 F8A 1.511(6) . ?
B2 F8B 1.597(7) . ?
F8A F6B 1.729(10) . ?
F6A F6B 0.756(7) . ?
F6A F8B 1.735(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
N3 Fe1 N5 175.42(9) . . ?
N3 Fe1 N2 87.50(9) . . ?
N5 Fe1 N2 90.01(9) . . ?
N3 Fe1 N6 89.97(9) . . ?
N5 Fe1 N6 92.76(9) . . ?
N2 Fe1 N6 175.52(9) . . ?
N3 Fe1 N4 82.85(10) . . ?
N5 Fe1 N4 101.26(9) . . ?
N2 Fe1 N4 96.51(9) . . ?
N6 Fe1 N4 79.50(9) . . ?
N3 Fe1 N1 95.99(9) . . ?
N5 Fe1 N1 79.86(9) . . ?
N2 Fe1 N1 82.43(9) . . ?
N6 Fe1 N1 101.52(9) . . ?
N4 Fe1 N1 178.47(9) . . ?
C1 N1 C11 107.9(2) . . ?
C1 N1 C5 107.0(2) . . ?
C11 N1 C5 107.1(2) . . ?
C1 N1 Fe1 119.16(17) . . ?
C11 N1 Fe1 104.55(16) . . ?
C5 N1 Fe1 110.53(16) . . ?
C3 N3 C4 109.8(2) . . ?
C3 N3 C8 106.4(2) . . ?
C4 N3 C8 108.5(2) . . ?
C3 N3 Fe1 115.49(17) . . ?
C4 N3 Fe1 108.65(16) . . ?
C8 N3 Fe1 107.75(16) . . ?
C14 N2 C6 110.7(2) . . ?
C14 N2 C7 106.1(2) . . ?
C6 N2 C7 107.6(2) . . ?
C14 N2 Fe1 114.89(17) . . ?
C6 N2 Fe1 109.02(16) . . ?
C7 N2 Fe1 108.21(16) . . ?
C10 N4 C12 108.2(2) . . ?
C10 N4 C9 106.6(2) . . ?
C12 N4 C9 107.3(2) . . ?
C10 N4 Fe1 105.20(16) . . ?
C12 N4 Fe1 118.63(18) . . ?
C9 N4 Fe1 110.35(16) . . ?
C19 N5 C15 115.4(2) . . ?
C19 N5 Fe1 130.03(19) . . ?
C15 N5 Fe1 113.79(18) . . ?
C20 N6 C24 114.9(2) . . ?
C20 N6 Fe1 130.00(19) . . ?
C24 N6 Fe1 114.54(18) . . ?
N1 C1 C2 113.6(2) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 115.3(2) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
N3 C3 C2 114.9(2) . . ?
N3 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N3 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N3 C4 C6 113.5(2) . . ?
N3 C4 H4A 108.9 . . ?
C6 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C6 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N2 C6 C4 112.2(2) . . ?
N2 C6 H6A 109.2 . . ?
C4 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C5 N1 111.6(2) . . ?
C7 C5 H5A 109.3 . . ?
N1 C5 H5A 109.3 . . ?
C7 C5 H5B 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C7 N2 109.2(2) . . ?
C5 C7 H7A 109.8 . . ?
N2 C7 H7A 109.8 . . ?
C5 C7 H7B 109.8 . . ?
N2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 N3 109.2(2) . . ?
C9 C8 H8A 109.8 . . ?
N3 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 N4 111.2(2) . . ?
C8 C9 H9A 109.4 . . ?
N4 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
N4 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C24 109.4(2) . . ?
N4 C10 H10A 109.8 . . ?
C24 C10 H10A 109.8 . . ?
N4 C10 H10B 109.8 . . ?
C24 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C15 108.5(2) . . ?
N1 C11 H11A 110.0 . . ?
C15 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
C15 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C13 114.1(2) . . ?
N4 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 115.9(2) . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 114.6(2) . . ?
N2 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N5 C15 C16 124.5(3) . . ?
N5 C15 C11 113.9(2) . . ?
C16 C15 C11 121.6(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
N5 C19 C18 123.3(3) . . ?
N5 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
N6 C20 C21 123.1(3) . . ?
N6 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 H22A 121.1 . . ?
C21 C22 H22A 121.1 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
N6 C24 C23 124.7(3) . . ?
N6 C24 C10 113.2(2) . . ?
C23 C24 C10 122.2(3) . . ?
F2 B1 F3 109.7(3) . . ?
F2 B1 F4 109.6(3) . . ?
F3 B1 F4 106.0(3) . . ?
F2 B1 F1 109.1(3) . . ?
F3 B1 F1 111.6(3) . . ?
F4 B1 F1 110.8(3) . . ?
F5B B2 F7B 112.4(12) . . ?
F5B B2 F6A 116.7(10) . . ?
F7B B2 F6A 130.7(9) . . ?
F5B B2 F7A 117.9(11) . . ?
F7B B2 F7A 20.9(12) . . ?
F6A B2 F7A 119.7(7) . . ?
F5B B2 F5A 14.4(13) . . ?
F7B B2 F5A 114.5(10) . . ?
F6A B2 F5A 112.0(7) . . ?
F7A B2 F5A 114.3(7) . . ?
F5B B2 F6B 125.1(11) . . ?
F7B B2 F6B 115.1(9) . . ?
F6A B2 F6B 31.8(3) . . ?
F7A B2 F6B 116.4(7) . . ?
F5A B2 F6B 128.9(7) . . ?
F5B B2 F8A 86.6(9) . . ?
F7B B2 F8A 84.3(8) . . ?
F6A B2 F8A 102.2(4) . . ?
F7A B2 F8A 104.6(6) . . ?
F5A B2 F8A 101.0(6) . . ?
F6B B2 F8A 72.6(5) . . ?
F5B B2 F8B 98.1(9) . . ?
F7B B2 F8B 98.0(9) . . ?
F6A B2 F8B 71.7(4) . . ?
F7A B2 F8B 77.3(7) . . ?
F5A B2 F8B 83.7(7) . . ?
F6B B2 F8B 100.9(5) . . ?
F8A B2 F8B 173.5(4) . . ?
B2 F8A F6B 50.9(3) . . ?
F6B F6A B2 78.5(11) . . ?
F6B F6A F8B 133.2(13) . . ?
B2 F6A F8B 60.9(4) . . ?
B2 F8B F6A 47.4(3) . . ?
F6A F6B B2 69.7(10) . . ?
F6A F6B F8A 122.1(13) . . ?
B2 F6B F8A 56.5(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A F7A 0.99 2.50 3.275(11) 135.3 3_766
C1 H1A F7B 0.99 2.55 3.410(18) 144.6 3_766
C2 H2A F6A 0.99 2.61 3.414(7) 138.5 3_766
C2 H2A F8B 0.99 2.55 3.302(6) 132.5 3_766
C2 H2B F4 0.99 2.42 3.181(4) 133.0 .
C3 H3B F7A 0.99 2.61 3.340(13) 130.6 3_766
C4 H4A F3 0.99 2.30 3.263(3) 163.3 2_545
C4 H4B F4 0.99 2.55 3.359(3) 139.0 .
C5 H5A F2 0.99 2.50 3.485(4) 172.7 3_666
C7 H7A F6A 0.99 2.49 3.370(7) 147.3 1_455
C9 H9A F7A 0.99 2.63 3.369(10) 131.8 4_565
C9 H9A F8B 0.99 2.48 3.342(6) 144.7 4_565
C9 H9B F3 0.99 2.47 3.424(4) 162.7 2_545
C11 H11B F8A 0.99 2.50 3.239(5) 131.0 .
C12 H12A F5A 0.99 2.42 3.328(13) 151.6 3_756
C13 H13B F3 0.99 2.50 3.436(4) 157.9 2_545
C16 H16A F3 0.95 2.55 3.427(4) 153.4 3_666
C18 H18A F8A 0.95 2.52 3.308(5) 140.4 3_756
C19 H19A F5A 0.95 2.48 3.326(14) 148.4 3_756
C19 H19A F5B 0.95 2.45 3.24(2) 140.4 3_756
C20 H20A F7A 0.95 2.57 3.246(13) 128.5 3_766
C20 H20A F7B 0.95 2.54 3.259(16) 132.2 3_766

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.061

