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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kand16
_database_code_depnum_ccdc_archive 'CCDC 1523783'

_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_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            'C59 H76 Fe3 N6 O2'
_chemical_formula_weight         1068.80

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5204(6)
_cell_length_b                   13.0808(7)
_cell_length_c                   16.5376(8)
_cell_angle_alpha                77.1659(11)
_cell_angle_beta                 87.1605(10)
_cell_angle_gamma                84.1531(11)
_cell_volume                     2626.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50075
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.263
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12038
_reflns_number_gt                9908
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and allowed
to ride with Uiso(H)= 1.2/1.5Ueq(C). Methyl ones were
allowed to rotate around the corresponding C---C.

The asymmetric unit consists of the Fe3 complex, one benzene molecule in
general position and two half benzene molecules (with each located on an
inversion center). Thus, the ratio of complex-to-solvent is 1-to-2. In the
core of the complex, there are three Fe centers with one of them, Fe1
disordered over three positions and is refined in these three positions namely
Fe1, Fe1' and Fe1". Fe1? and Fe1? are present only in trace amounts. Their
site occupation factors, refined in the early stages of refinement, were fixed
at 3.5% and 2.5% for Fe1' and Fe1", respectively. The three Fe centers are
connected by two CO ligands and a hydride ligand. The hydride refined with
negative displacement parameter indicating that there is more than 1electron
density in the position. The proton, H1, is refined at 96% occupancy and
sharing the position with traces of a hydride ligand of 4%. Ligands H1/O1 link
the Fe2 and Fe3 centers while the Fe1 is linked to Fe2 by C2'-O2, and to Fe3
by C3'-O3. There are no other disorders in the structure.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12038
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_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 0.71370(3) 0.18255(2) 0.26658(2) 0.01133(7) Uani 0.94 1 d . . P A 1
Fe2 Fe 0.49742(2) 0.09186(2) 0.28167(2) 0.01475(7) Uani 1 1 d . . . . .
Fe3 Fe 0.72301(2) 0.10961(2) 0.11264(2) 0.01450(7) Uani 1 1 d . . . . .
Fe1' Fe 0.6922(8) 0.1926(7) 0.2927(6) 0.015(3) Uiso 0.035 1 d . . P A 2
Fe1" Fe 0.7534(11) 0.1975(9) 0.2493(8) 0.017(3) Uiso 0.025 1 d . . P A 3
H1 H 0.6279(9) 0.1174(9) 0.2094(7) 0.018(3) Uiso 0.96 1 d . . P . .
O1 O 0.6279(9) 0.1174(9) 0.2094(7) 0.018(3) Uiso 0.04 1 d . . P A .
O2 O 0.55979(10) 0.17676(10) 0.42266(8) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.9112(1) 0.21577(10) 0.14099(8) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.82452(10) 0.13308(10) 0.35933(8) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.73222(11) 0.33833(10) 0.26675(8) 0.0133(3) Uani 1 1 d . . . . .
N3 N 0.44093(11) -0.05257(10) 0.32977(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.34062(11) 0.15516(10) 0.25835(8) 0.0140(3) Uani 1 1 d . . . . .
N5 N 0.79700(11) -0.0190(1) 0.07355(8) 0.0136(3) Uani 1 1 d . . . . .
N6 N 0.68145(11) 0.17417(10) -0.00844(8) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.85289(13) 0.01890(12) 0.39095(10) 0.0155(3) Uani 1 1 d . . . . .
H1A H 0.8338 -0.0009 0.4508 0.019 Uiso 1 1 calc R U . . .
H1B H 0.9312 0.0019 0.3838 0.019 Uiso 1 1 calc R U . . .
C2' C 0.54948(13) 0.14796(13) 0.36210(11) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.87290(13) 0.19529(12) 0.39701(10) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.85881(14) 0.30506(13) 0.37710(11) 0.0174(3) Uani 1 1 d . . . . .
H3A H 0.8981 0.3393 0.4093 0.021 Uiso 1 1 calc R U . . .
C3' C 0.83101(14) 0.17736(13) 0.14186(11) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.79491(13) 0.37196(12) 0.3164(1) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.67327(13) 0.42356(12) 0.20561(11) 0.0166(3) Uani 1 1 d . . . . .
H5A H 0.7245 0.4603 0.1645 0.020 Uiso 1 1 calc R U . . .
H5B H 0.6344 0.4756 0.2344 0.020 Uiso 1 1 calc R U . . .
C6 C 0.95002(14) 0.14744(13) 0.46657(11) 0.0184(3) Uani 1 1 d . . . . .
H6A H 0.9781 0.2039 0.4872 0.028 Uiso 1 1 calc R U . . .
H6B H 1.0097 0.1052 0.4455 0.028 Uiso 1 1 calc R U . . .
H6C H 0.9120 0.1024 0.5119 0.028 Uiso 1 1 calc R U . . .
C7 C 0.80001(14) 0.48906(12) 0.30977(11) 0.0187(4) Uani 1 1 d . . . . .
H7A H 0.8517 0.4994 0.3492 0.028 Uiso 1 1 calc R U . . .
H7B H 0.7289 0.5213 0.3226 0.028 Uiso 1 1 calc R U . . .
H7C H 0.8228 0.5221 0.2533 0.028 Uiso 1 1 calc R U . . .
C8 C 0.51999(13) -0.14555(13) 0.35219(11) 0.0174(3) Uani 1 1 d . . . . .
H8A H 0.5009 -0.2024 0.3263 0.021 Uiso 1 1 calc R U . . .
H8B H 0.5186 -0.1719 0.4131 0.021 Uiso 1 1 calc R U . . .
C9 C 0.33880(13) -0.07090(13) 0.34916(10) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.25158(13) 0.00534(13) 0.33108(11) 0.0188(4) Uani 1 1 d . . . . .
H10A H 0.1833 -0.0167 0.3511 0.023 Uiso 1 1 calc R U . . .
C11 C 0.25195(13) 0.10996(13) 0.2872(1) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.32431(13) 0.26579(12) 0.21243(11) 0.0158(3) Uani 1 1 d . . . . .
H12A H 0.3029 0.3123 0.2514 0.019 Uiso 1 1 calc R U . . .
H12B H 0.2667 0.2739 0.1720 0.019 Uiso 1 1 calc R U . . .
C13 C 0.31114(13) -0.18010(13) 0.39380(11) 0.0195(4) Uani 1 1 d . . . . .
H13A H 0.2330 -0.1804 0.4008 0.029 Uiso 1 1 calc R U . . .
H13B H 0.3439 -0.1989 0.4483 0.029 Uiso 1 1 calc R U . . .
H13C H 0.3387 -0.2314 0.3610 0.029 Uiso 1 1 calc R U . . .
C14 C 0.14279(13) 0.17220(14) 0.27326(12) 0.0211(4) Uani 1 1 d . . . . .
H14A H 0.0872 0.1294 0.3027 0.032 Uiso 1 1 calc R U . . .
H14B H 0.1286 0.1907 0.2138 0.032 Uiso 1 1 calc R U . . .
H14C H 0.1421 0.2367 0.2943 0.032 Uiso 1 1 calc R U . . .
C15 C 0.81787(14) -0.11898(12) 0.13506(10) 0.0165(3) Uani 1 1 d . . . . .
H15A H 0.8961 -0.1397 0.1381 0.020 Uiso 1 1 calc R U . . .
H15B H 0.7830 -0.1755 0.1184 0.020 Uiso 1 1 calc R U . . .
C16 C 0.83696(12) -0.01745(12) -0.00292(10) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.81267(13) 0.06529(13) -0.07099(10) 0.0165(3) Uani 1 1 d . . . . .
H17A H 0.8551 0.0644 -0.1201 0.020 Uiso 1 1 calc R U . . .
C18 C 0.73275(13) 0.14938(13) -0.07491(10) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.59101(13) 0.25724(13) -0.02577(10) 0.0167(3) Uani 1 1 d . . . . .
H19A H 0.5309 0.2300 -0.0486 0.020 Uiso 1 1 calc R U . . .
H19B H 0.6142 0.3183 -0.0675 0.020 Uiso 1 1 calc R U . . .
C20 C 0.90874(14) -0.11059(13) -0.02069(11) 0.0196(4) Uani 1 1 d . . . . .
H20A H 0.9294 -0.0971 -0.0798 0.029 Uiso 1 1 calc R U . . .
H20B H 0.8700 -0.1739 -0.0063 0.029 Uiso 1 1 calc R U . . .
H20C H 0.9733 -0.1212 0.0125 0.029 Uiso 1 1 calc R U . . .
C21 C 0.70361(14) 0.21091(14) -0.16133(10) 0.0191(4) Uani 1 1 d . . . . .
H21A H 0.7484 0.1818 -0.2026 0.029 Uiso 1 1 calc R U . . .
H21B H 0.7158 0.2850 -0.1668 0.029 Uiso 1 1 calc R U . . .
H21C H 0.6278 0.2057 -0.1704 0.029 Uiso 1 1 calc R U . . .
C22 C 0.79267(13) -0.04156(12) 0.34379(10) 0.0133(3) Uani 1 1 d . . . . .
C23 C 0.69213(13) -0.07381(12) 0.37344(10) 0.0138(3) Uani 1 1 d . . . . .
C24 C 0.63051(13) -0.11671(12) 0.3230(1) 0.0139(3) Uani 1 1 d . . . . .
C25 C 0.66922(13) -0.12833(12) 0.24404(10) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.77346(13) -0.10405(12) 0.2184(1) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.83534(13) -0.05961(12) 0.26751(10) 0.0133(3) Uani 1 1 d . . . . .
C28 C 0.65459(14) -0.07077(13) 0.46182(10) 0.0188(4) Uani 1 1 d . . . . .
H28A H 0.5752 -0.0660 0.4658 0.023 Uiso 1 1 calc R U . . .
H28B H 0.6783 -0.0078 0.4770 0.023 Uiso 1 1 calc R U . . .
C29 C 0.70135(14) -0.17084(14) 0.52212(11) 0.0212(4) Uani 1 1 d . . . . .
H29A H 0.6749 -0.1694 0.5787 0.032 Uiso 1 1 calc R U . . .
H29B H 0.7799 -0.1736 0.5198 0.032 Uiso 1 1 calc R U . . .
H29C H 0.6789 -0.2331 0.5062 0.032 Uiso 1 1 calc R U . . .
C30 C 0.59946(14) -0.16850(12) 0.18788(11) 0.0182(3) Uani 1 1 d . . . . .
H30A H 0.6176 -0.1368 0.1293 0.022 Uiso 1 1 calc R U . . .
H30B H 0.5232 -0.1460 0.1987 0.022 Uiso 1 1 calc R U . . .
C31 C 0.61425(15) -0.28884(13) 0.20108(12) 0.0228(4) Uani 1 1 d . . . . .
H31A H 0.5693 -0.3113 0.1626 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5931 -0.3206 0.2583 0.034 Uiso 1 1 calc R U . . .
H31C H 0.6898 -0.3115 0.1908 0.034 Uiso 1 1 calc R U . . .
C32 C 0.95048(13) -0.04005(13) 0.24225(11) 0.0183(4) Uani 1 1 d . . . . .
H32A H 0.9693 0.0226 0.2609 0.022 Uiso 1 1 calc R U . . .
H32B H 0.9591 -0.0262 0.1811 0.022 Uiso 1 1 calc R U . . .
C33 C 1.02562(14) -0.13690(15) 0.28151(11) 0.0228(4) Uani 1 1 d . . . . .
H33A H 1.1003 -0.1232 0.2664 0.034 Uiso 1 1 calc R U . . .
H33B H 1.0086 -0.1981 0.2612 0.034 Uiso 1 1 calc R U . . .
H33C H 1.0158 -0.1511 0.3420 0.034 Uiso 1 1 calc R U . . .
C34 C 0.59520(13) 0.37549(12) 0.16263(10) 0.0137(3) Uani 1 1 d . . . . .
C35 C 0.49698(13) 0.34991(12) 0.20334(10) 0.0136(3) Uani 1 1 d . . . . .
C36 C 0.42849(12) 0.29545(12) 0.16777(10) 0.0136(3) Uani 1 1 d . . . . .
C37 C 0.45723(13) 0.26301(12) 0.0936(1) 0.0135(3) Uani 1 1 d . . . . .
C38 C 0.55425(13) 0.29139(12) 0.0529(1) 0.0137(3) Uani 1 1 d . . . . .
C39 C 0.62248(12) 0.34976(12) 0.08593(10) 0.0137(3) Uani 1 1 d . . . . .
C40 C 0.46519(14) 0.38591(13) 0.28299(10) 0.0176(3) Uani 1 1 d . . . . .
H40A H 0.5307 0.3884 0.3134 0.021 Uiso 1 1 calc R U . . .
H40B H 0.4207 0.3343 0.3186 0.021 Uiso 1 1 calc R U . . .
C41 C 0.40174(15) 0.49529(14) 0.26600(12) 0.0241(4) Uani 1 1 d . . . . .
H41A H 0.3858 0.5174 0.3185 0.036 Uiso 1 1 calc R U . . .
H41B H 0.3344 0.4919 0.2394 0.036 Uiso 1 1 calc R U . . .
H41C H 0.4446 0.5462 0.2293 0.036 Uiso 1 1 calc R U . . .
C42 C 0.38536(14) 0.19822(13) 0.05758(11) 0.0187(4) Uani 1 1 d . . . . .
H42A H 0.3784 0.2288 -0.0025 0.022 Uiso 1 1 calc R U . . .
H42B H 0.3129 0.2037 0.0839 0.022 Uiso 1 1 calc R U . . .
C43 C 0.42643(15) 0.08117(14) 0.06946(12) 0.0229(4) Uani 1 1 d . . . . .
H43A H 0.3806 0.0463 0.0397 0.034 Uiso 1 1 calc R U . . .
H43B H 0.4245 0.0478 0.1287 0.034 Uiso 1 1 calc R U . . .
H43C H 0.5004 0.0749 0.0475 0.034 Uiso 1 1 calc R U . . .
C44 C 0.72135(13) 0.39003(13) 0.03654(11) 0.0183(4) Uani 1 1 d . . . . .
H44A H 0.7463 0.3430 -0.0013 0.022 Uiso 1 1 calc R U . . .
H44B H 0.7798 0.3887 0.0750 0.022 Uiso 1 1 calc R U . . .
C45 C 0.69666(16) 0.50268(14) -0.01416(12) 0.0267(4) Uani 1 1 d . . . . .
H45A H 0.7601 0.5249 -0.0480 0.040 Uiso 1 1 calc R U . . .
H45B H 0.6776 0.5503 0.0235 0.040 Uiso 1 1 calc R U . . .
H45C H 0.6365 0.5048 -0.0504 0.040 Uiso 1 1 calc R U . . .
C51 C 0.01233(16) 0.43987(15) 0.17939(13) 0.0299(4) Uani 1 1 d . . . . .
H51A H -0.0050 0.3690 0.1943 0.036 Uiso 1 1 calc R U . . .
C50 C 0.07018(16) 0.47987(16) 0.23233(13) 0.0308(4) Uani 1 1 d . . . . .
H50A H 0.0922 0.4365 0.2839 0.037 Uiso 1 1 calc R U . . .
C55 C 0.09613(16) 0.58293(15) 0.21046(13) 0.0295(4) Uani 1 1 d . . . . .
H55A H 0.1361 0.6101 0.2470 0.035 Uiso 1 1 calc R U . . .
C54 C 0.06395(16) 0.64644(15) 0.13542(13) 0.0302(4) Uani 1 1 d . . . . .
H54A H 0.0817 0.7172 0.1204 0.036 Uiso 1 1 calc R U . . .
C52 C -0.01989(16) 0.50294(16) 0.10525(13) 0.0309(4) Uani 1 1 d . . . . .
H52A H -0.0603 0.4758 0.0690 0.037 Uiso 1 1 calc R U . . .
C53 C 0.00631(16) 0.60678(16) 0.08272(13) 0.0322(5) Uani 1 1 d . . . . .
H53A H -0.0156 0.6500 0.0311 0.039 Uiso 1 1 calc R U . . .
C64 C 0.58786(16) 0.44258(15) 0.47267(12) 0.0277(4) Uani 1 1 d . . . . .
H64A H 0.6483 0.4030 0.4542 0.033 Uiso 1 1 calc R U . . .
C65 C 0.49171(17) 0.39837(14) 0.49195(11) 0.0262(4) Uani 1 1 d . . . . .
H65A H 0.4859 0.3286 0.4861 0.031 Uiso 1 1 calc R U . . .
C61 C 0.9358(2) 0.5933(2) 0.47763(18) 0.0543(7) Uani 1 1 d . . . . .
H61A H 0.8916 0.6576 0.4621 0.065 Uiso 1 1 calc R U . . .
C63 C 0.59587(16) 0.54466(15) 0.48027(12) 0.0274(4) Uani 1 1 d . . . . .
H63A H 0.6617 0.5756 0.4664 0.033 Uiso 1 1 calc R U . . .
C60 C 0.9014(2) 0.5120(2) 0.53821(18) 0.0560(7) Uani 1 1 d . . . . .
H60A H 0.8331 0.5200 0.5650 0.067 Uiso 1 1 calc R U . . .
C62 C 1.0346(3) 0.5801(2) 0.44024(17) 0.0554(7) Uani 1 1 d . . . . .
H62A H 1.0591 0.6360 0.3986 0.067 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 N1 2.0697(13) . ?
Fe1 N2 2.0747(13) . ?
Fe1 C3' 2.4814(18) . ?
Fe1 Fe3 2.9038(5) . ?
Fe1 H1 1.849(12) . ?
Fe2 C2' 1.8303(18) . ?
Fe2 N3 2.0619(13) . ?
Fe2 N4 2.0714(13) . ?
Fe2 Fe1' 2.919(10) . ?
Fe2 H1 1.988(11) . ?
Fe3 C3' 1.8293(19) . ?
Fe3 N5 2.0525(13) . ?
Fe3 N6 2.0630(13) . ?
Fe3 Fe1" 2.810(13) . ?
Fe3 H1 1.961(11) . ?
Fe1' N2 1.969(10) . ?
Fe1' N1 2.026(10) . ?
Fe1' C2' 2.136(10) . ?
Fe1" N2 1.918(12) . ?
Fe1" N1 2.035(12) . ?
Fe1" C3' 2.038(14) . ?
O2 C2' 1.163(2) . ?
O3 C3' 1.166(2) . ?
N1 C2 1.334(2) . ?
N1 C1 1.4811(19) . ?
N2 C4 1.334(2) . ?
N2 C5 1.488(2) . ?
N3 C9 1.335(2) . ?
N3 C8 1.479(2) . ?
N4 C11 1.329(2) . ?
N4 C12 1.476(2) . ?
N5 C16 1.333(2) . ?
N5 C15 1.4762(19) . ?
N6 C18 1.331(2) . ?
N6 C19 1.479(2) . ?
C1 C22 1.502(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(2) . ?
C2 C6 1.521(2) . ?
C3 C4 1.400(2) . ?
C3 H3A 0.9500 . ?
C4 C7 1.519(2) . ?
C5 C34 1.500(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C24 1.500(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.398(2) . ?
C9 C13 1.521(2) . ?
C10 C11 1.400(2) . ?
C10 H10A 0.9500 . ?
C11 C14 1.518(2) . ?
C12 C36 1.509(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C26 1.506(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.399(2) . ?
C16 C20 1.513(2) . ?
C17 C18 1.402(2) . ?
C17 H17A 0.9500 . ?
C18 C21 1.518(2) . ?
C19 C38 1.504(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.399(2) . ?
C22 C27 1.405(2) . ?
C23 C24 1.402(2) . ?
C23 C28 1.521(2) . ?
C24 C25 1.405(2) . ?
C25 C26 1.398(2) . ?
C25 C30 1.514(2) . ?
C26 C27 1.401(2) . ?
C27 C32 1.512(2) . ?
C28 C29 1.540(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.534(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.538(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.401(2) . ?
C34 C35 1.407(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.517(2) . ?
C36 C37 1.404(2) . ?
C37 C38 1.402(2) . ?
C37 C42 1.522(2) . ?
C38 C39 1.406(2) . ?
C39 C44 1.523(2) . ?
C40 C41 1.539(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.537(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.534(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.371(3) . ?
C51 C50 1.382(3) . ?
C51 H51A 0.9500 . ?
C50 C55 1.384(3) . ?
C50 H50A 0.9500 . ?
C55 C54 1.384(3) . ?
C55 H55A 0.9500 . ?
C54 C53 1.374(3) . ?
C54 H54A 0.9500 . ?
C52 C53 1.395(3) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C64 C65 1.381(3) . ?
C64 C63 1.383(3) . ?
C64 H64A 0.9500 . ?
C65 C63 1.380(3) 2_666 ?
C65 H65A 0.9500 . ?
C61 C62 1.368(4) . ?
C61 C60 1.378(4) . ?
C61 H61A 0.9500 . ?
C63 C65 1.380(3) 2_666 ?
C63 H63A 0.9500 . ?
C60 C62 1.364(4) 2_766 ?
C60 H60A 0.9500 . ?
C62 C60 1.364(4) 2_766 ?
C62 H62A 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 N2 90.11(5) . . ?
N1 Fe1 C3' 100.60(6) . . ?
N2 Fe1 C3' 95.10(6) . . ?
N1 Fe1 Fe3 124.38(4) . . ?
N2 Fe1 Fe3 121.02(4) . . ?
C3' Fe1 Fe3 38.72(4) . . ?
N1 Fe1 H1 135.7(4) . . ?
N2 Fe1 H1 134.1(3) . . ?
C3' Fe1 H1 80.5(4) . . ?
Fe3 Fe1 H1 41.8(4) . . ?
C2' Fe2 N3 112.06(6) . . ?
C2' Fe2 N4 109.04(6) . . ?
N3 Fe2 N4 88.93(5) . . ?
C2' Fe2 Fe1' 46.8(2) . . ?
N3 Fe2 Fe1' 136.81(19) . . ?
N4 Fe2 Fe1' 131.00(18) . . ?
C2' Fe2 H1 92.6(3) . . ?
N3 Fe2 H1 126.0(3) . . ?
N4 Fe2 H1 128.5(3) . . ?
Fe1' Fe2 H1 45.8(4) . . ?
C3' Fe3 N5 105.89(6) . . ?
C3' Fe3 N6 110.21(7) . . ?
N5 Fe3 N6 88.48(5) . . ?
C3' Fe3 Fe1" 46.4(3) . . ?
N5 Fe3 Fe1" 132.8(3) . . ?
N6 Fe3 Fe1" 133.1(2) . . ?
C3' Fe3 Fe1 58.06(6) . . ?
N5 Fe3 Fe1 135.03(4) . . ?
N6 Fe3 Fe1 135.77(4) . . ?
C3' Fe3 H1 97.0(4) . . ?
N5 Fe3 H1 130.2(3) . . ?
N6 Fe3 H1 124.2(3) . . ?
Fe1" Fe3 H1 50.6(5) . . ?
Fe1 Fe3 H1 38.9(3) . . ?
N2 Fe1' N1 94.5(4) . . ?
N2 Fe1' C2' 122.7(5) . . ?
N1 Fe1' C2' 110.9(4) . . ?
N2 Fe1' Fe2 135.5(4) . . ?
N1 Fe1' Fe2 128.5(4) . . ?
C2' Fe1' Fe2 38.69(17) . . ?
N2 Fe1" N1 95.8(6) . . ?
N2 Fe1" C3' 117.0(7) . . ?
N1 Fe1" C3' 119.1(6) . . ?
N2 Fe1" Fe3 133.1(6) . . ?
N1 Fe1" Fe3 130.7(5) . . ?
C3' Fe1" Fe3 40.5(2) . . ?
C2 N1 C1 114.60(13) . . ?
C2 N1 Fe1' 119.3(3) . . ?
C1 N1 Fe1' 123.5(3) . . ?
C2 N1 Fe1" 118.7(4) . . ?
C1 N1 Fe1" 124.6(4) . . ?
C2 N1 Fe1 125.94(11) . . ?
C1 N1 Fe1 119.43(10) . . ?
C4 N2 C5 114.65(13) . . ?
C4 N2 Fe1" 121.6(4) . . ?
C5 N2 Fe1" 120.5(4) . . ?
C4 N2 Fe1' 121.3(3) . . ?
C5 N2 Fe1' 122.1(3) . . ?
C4 N2 Fe1 126.23(10) . . ?
C5 N2 Fe1 119.11(10) . . ?
C9 N3 C8 115.02(13) . . ?
C9 N3 Fe2 126.49(11) . . ?
C8 N3 Fe2 118.29(10) . . ?
C11 N4 C12 115.77(13) . . ?
C11 N4 Fe2 126.67(11) . . ?
C12 N4 Fe2 117.24(10) . . ?
C16 N5 C15 116.15(13) . . ?
C16 N5 Fe3 124.72(11) . . ?
C15 N5 Fe3 118.86(10) . . ?
C18 N6 C19 115.52(13) . . ?
C18 N6 Fe3 124.82(11) . . ?
C19 N6 Fe3 119.62(10) . . ?
N1 C1 C22 109.02(12) . . ?
N1 C1 H1A 109.9 . . ?
C22 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C22 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2' Fe2 163.73(15) . . ?
O2 C2' Fe1' 101.8(3) . . ?
Fe2 C2' Fe1' 94.5(3) . . ?
N1 C2 C3 124.50(15) . . ?
N1 C2 C6 120.14(14) . . ?
C3 C2 C6 115.35(14) . . ?
C2 C3 C4 129.16(16) . . ?
C2 C3 H3A 115.4 . . ?
C4 C3 H3A 115.4 . . ?
O3 C3' Fe3 162.16(16) . . ?
O3 C3' Fe1" 104.8(4) . . ?
Fe3 C3' Fe1" 93.1(4) . . ?
O3 C3' Fe1 114.62(13) . . ?
Fe3 C3' Fe1 83.22(7) . . ?
N2 C4 C3 123.97(15) . . ?
N2 C4 C7 120.44(14) . . ?
C3 C4 C7 115.59(15) . . ?
N2 C5 C34 108.70(12) . . ?
N2 C5 H5A 109.9 . . ?
C34 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C34 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C24 110.09(13) . . ?
N3 C8 H8A 109.6 . . ?
C24 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C24 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C10 124.10(15) . . ?
N3 C9 C13 120.26(14) . . ?
C10 C9 C13 115.64(14) . . ?
C9 C10 C11 128.29(15) . . ?
C9 C10 H10A 115.9 . . ?
C11 C10 H10A 115.9 . . ?
N4 C11 C10 123.83(15) . . ?
N4 C11 C14 120.14(14) . . ?
C10 C11 C14 116.03(14) . . ?
N4 C12 C36 108.19(12) . . ?
N4 C12 H12A 110.1 . . ?
C36 C12 H12A 110.1 . . ?
N4 C12 H12B 110.1 . . ?
C36 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C26 108.74(13) . . ?
N5 C15 H15A 109.9 . . ?
C26 C15 H15A 109.9 . . ?
N5 C15 H15B 109.9 . . ?
C26 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 123.52(14) . . ?
N5 C16 C20 120.17(14) . . ?
C17 C16 C20 116.26(14) . . ?
C16 C17 C18 127.34(15) . . ?
C16 C17 H17A 116.3 . . ?
C18 C17 H17A 116.3 . . ?
N6 C18 C17 123.67(15) . . ?
N6 C18 C21 120.36(14) . . ?
C17 C18 C21 115.95(14) . . ?
N6 C19 C38 109.71(13) . . ?
N6 C19 H19A 109.7 . . ?
C38 C19 H19A 109.7 . . ?
N6 C19 H19B 109.7 . . ?
C38 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.58(15) . . ?
C23 C22 C1 120.02(15) . . ?
C27 C22 C1 119.29(14) . . ?
C22 C23 C24 119.11(15) . . ?
C22 C23 C28 120.23(15) . . ?
C24 C23 C28 120.47(15) . . ?
C23 C24 C25 120.70(15) . . ?
C23 C24 C8 119.45(15) . . ?
C25 C24 C8 119.78(15) . . ?
C26 C25 C24 119.30(15) . . ?
C26 C25 C30 120.34(15) . . ?
C24 C25 C30 120.35(15) . . ?
C25 C26 C27 120.46(15) . . ?
C25 C26 C15 120.25(15) . . ?
C27 C26 C15 119.18(14) . . ?
C26 C27 C22 119.46(14) . . ?
C26 C27 C32 120.23(15) . . ?
C22 C27 C32 120.10(15) . . ?
C23 C28 C29 109.92(14) . . ?
C23 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C23 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 112.12(13) . . ?
C25 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 109.62(13) . . ?
C27 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.44(15) . . ?
C39 C34 C5 120.65(14) . . ?
C35 C34 C5 118.77(15) . . ?
C36 C35 C34 119.25(15) . . ?
C36 C35 C40 121.15(15) . . ?
C34 C35 C40 119.55(15) . . ?
C35 C36 C37 121.27(15) . . ?
C35 C36 C12 119.25(15) . . ?
C37 C36 C12 119.40(15) . . ?
C38 C37 C36 118.61(15) . . ?
C38 C37 C42 120.22(15) . . ?
C36 C37 C42 121.16(14) . . ?
C37 C38 C39 121.02(15) . . ?
C37 C38 C19 121.35(15) . . ?
C39 C38 C19 117.60(14) . . ?
C34 C39 C38 119.22(14) . . ?
C34 C39 C44 120.38(15) . . ?
C38 C39 C44 120.31(15) . . ?
C35 C40 C41 111.80(14) . . ?
C35 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C35 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 114.10(14) . . ?
C37 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C37 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C45 111.16(14) . . ?
C39 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C51 C50 119.70(19) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C50 C55 120.22(19) . . ?
C51 C50 H50A 119.9 . . ?
C55 C50 H50A 119.9 . . ?
C50 C55 C54 120.1(2) . . ?
C50 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C53 C54 C55 119.80(19) . . ?
C53 C54 H54A 120.1 . . ?
C55 C54 H54A 120.1 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C54 C53 C52 119.87(19) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C65 C64 C63 119.84(18) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C63 C65 C64 120.18(18) 2_666 . ?
C63 C65 H65A 119.9 2_666 . ?
C64 C65 H65A 119.9 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61A 120.5 . . ?
C60 C61 H61A 120.5 . . ?
C65 C63 C64 119.98(18) 2_666 . ?
C65 C63 H63A 120.0 2_666 . ?
C64 C63 H63A 120.0 . . ?
C62 C60 C61 120.0(3) 2_766 . ?
C62 C60 H60A 120.0 2_766 . ?
C61 C60 H60A 120.0 . . ?
C60 C62 C61 121.0(3) 2_766 . ?
C60 C62 H62A 119.5 2_766 . ?
C61 C62 H62A 119.5 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_ccnow_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1523784'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H63 F3 Fe3 N6'
_chemical_formula_sum            'C45 H63 F3 Fe3 N6'
_chemical_formula_weight         912.56
_chemical_absolute_configuration ad
_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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   20.7273(14)
_cell_length_b                   11.4948(8)
_cell_length_c                   21.957(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.429(3)
_cell_angle_gamma                90
_cell_volume                     4835.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.214
_cell_measurement_theta_min      2.468
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8271.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16564
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.720
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.446
_reflns_Friedel_fraction_full    0.479
_reflns_Friedel_fraction_max     0.445
_reflns_number_gt                6403
_reflns_number_total             7136
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C31(H31A,H31B), C29(H29A,H29B), C30(H30A,H30B), C44(H44A,
 H44B), C45(H45A,H45B), C25(H25A,H25B), C42(H42A,H42B), C23(H23A,H23B),
 C38(H38A,H38B), C40(H40A,H40B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C13(H13)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C),
 C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C43(H43A,H43B,H43C), C24(H24A,
 H24B,H24C)
;
_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
Fe3 Fe 0.42440(3) 0.38379(5) 0.49012(3) 0.01510(17) Uani 1 1 d . . . . .
Fe1 Fe 0.60189(3) 0.29819(6) 0.51182(3) 0.01545(17) Uani 1 1 d . . . . .
Fe2 Fe 0.55344(3) 0.60860(5) 0.50189(4) 0.01631(17) Uani 1 1 d . . . . .
F2 F 0.60861(14) 0.4688(2) 0.51019(15) 0.0220(7) Uani 1 1 d . . . . .
F1 F 0.50454(13) 0.2836(2) 0.50070(15) 0.0203(7) Uani 1 1 d . . . . .
F3 F 0.46392(13) 0.5378(2) 0.49240(14) 0.0207(7) Uani 1 1 d . . . . .
N5 N 0.34175(19) 0.3489(3) 0.4086(2) 0.0151(9) Uani 1 1 d . . . . .
N2 N 0.67309(18) 0.2269(3) 0.59147(19) 0.0133(9) Uani 1 1 d . . . . .
N1 N 0.63416(18) 0.2243(3) 0.4467(2) 0.0130(9) Uani 1 1 d . . . . .
N4 N 0.5509(2) 0.7189(3) 0.4313(2) 0.0159(9) Uani 1 1 d . . . . .
N3 N 0.58915(19) 0.7208(3) 0.5760(2) 0.0139(9) Uani 1 1 d . . . . .
N6 N 0.37926(19) 0.3514(3) 0.5535(2) 0.0147(9) Uani 1 1 d . . . . .
C16 C 0.6711(2) 0.2550(4) 0.6566(3) 0.0143(10) Uani 1 1 d . . . . .
H16A H 0.7175 0.2837 0.6864 0.017 Uiso 1 1 calc R . . . .
H16B H 0.6605 0.1836 0.6763 0.017 Uiso 1 1 calc R . . . .
C32 C 0.5395(2) 0.3430(4) 0.3680(2) 0.0131(10) Uani 1 1 d . . . . .
C31 C 0.5950(2) 0.2499(4) 0.3765(2) 0.0148(10) Uani 1 1 d . . . . .
H31A H 0.5723 0.1779 0.3534 0.018 Uiso 1 1 calc R . . . .
H31B H 0.6277 0.2773 0.3564 0.018 Uiso 1 1 calc R . . . .
C36 C 0.5065(2) 0.5470(4) 0.3602(2) 0.0165(11) Uani 1 1 d . . . . .
C29 C 0.6025(2) 0.6795(4) 0.6434(2) 0.0161(11) Uani 1 1 d . . . . .
H29A H 0.5748 0.7262 0.6625 0.019 Uiso 1 1 calc R . . . .
H29B H 0.6525 0.6901 0.6713 0.019 Uiso 1 1 calc R . . . .
C30 C 0.4228(2) 0.3652(4) 0.6252(2) 0.0143(10) Uani 1 1 d . . . . .
H30A H 0.4239 0.2908 0.6483 0.017 Uiso 1 1 calc R . . . .
H30B H 0.4018 0.4251 0.6444 0.017 Uiso 1 1 calc R . . . .
C19 C 0.5830(2) 0.5505(4) 0.6428(2) 0.0148(11) Uani 1 1 d . . . . .
C18 C 0.6330(2) 0.4661(4) 0.6492(2) 0.0134(10) Uani 1 1 d . . . . .
C17 C 0.6162(2) 0.3470(4) 0.6502(2) 0.0135(10) Uani 1 1 d . . . . .
C21 C 0.4973(2) 0.4013(4) 0.6350(2) 0.0139(11) Uani 1 1 d . . . . .
C35 C 0.4380(2) 0.5146(4) 0.3525(2) 0.0152(10) Uani 1 1 d . . . . .
C33 C 0.4718(2) 0.3105(4) 0.3601(2) 0.0151(11) Uani 1 1 d . . . . .
C34 C 0.4212(3) 0.3970(4) 0.3520(3) 0.0163(11) Uani 1 1 d . . . . .
C44 C 0.3470(3) 0.3614(4) 0.3445(2) 0.0165(11) Uani 1 1 d . . . . .
H44A H 0.3134 0.4211 0.3184 0.020 Uiso 1 1 calc R . . . .
H44B H 0.3346 0.2868 0.3203 0.020 Uiso 1 1 calc R . . . .
C45 C 0.5260(3) 0.6754(4) 0.3627(3) 0.0177(11) Uani 1 1 d . . . . .
H45A H 0.5632 0.6856 0.3452 0.021 Uiso 1 1 calc R . . . .
H45B H 0.4848 0.7209 0.3348 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5148(2) 0.5187(4) 0.6347(2) 0.0140(10) Uani 1 1 d . . . . .
C25 C 0.5274(2) 0.1870(4) 0.6384(2) 0.0159(11) Uani 1 1 d . . . . .
H25A H 0.5557 0.1419 0.6191 0.019 Uiso 1 1 calc R . . . .
H25B H 0.4778 0.1791 0.6087 0.019 Uiso 1 1 calc R . . . .
C2 C 0.6920(2) 0.1585(4) 0.4639(3) 0.0176(11) Uani 1 1 d . . . . .
C37 C 0.5568(2) 0.4610(4) 0.3686(2) 0.0144(10) Uani 1 1 d . . . . .
C14 C 0.3139(2) 0.3135(4) 0.5357(3) 0.0157(11) Uani 1 1 d . . . . .
C7 C 0.6024(2) 0.8324(4) 0.5674(3) 0.0163(11) Uani 1 1 d . . . . .
C42 C 0.6316(2) 0.4952(4) 0.3792(3) 0.0179(11) Uani 1 1 d . . . . .
H42A H 0.6641 0.4372 0.4084 0.021 Uiso 1 1 calc R . . . .
H42B H 0.6423 0.5715 0.4017 0.021 Uiso 1 1 calc R . . . .
C22 C 0.5483(2) 0.3149(4) 0.6421(2) 0.0130(10) Uani 1 1 d . . . . .
C23 C 0.7054(2) 0.5018(4) 0.6529(3) 0.0172(11) Uani 1 1 d . . . . .
H23A H 0.7240 0.4396 0.6330 0.021 Uiso 1 1 calc R . . . .
H23B H 0.7010 0.5732 0.6263 0.021 Uiso 1 1 calc R . . . .
C5 C 0.7791(2) 0.1163(4) 0.6527(3) 0.0216(12) Uani 1 1 d . . . . .
H5A H 0.8050 0.1824 0.6789 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.8115 0.0642 0.6432 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.7561 0.0738 0.6775 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.5927(2) 0.8817(4) 0.5062(3) 0.0182(11) Uani 1 1 d . . . . .
H8 H 0.6039 0.9620 0.5074 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7332(2) 0.1291(4) 0.5308(3) 0.0160(11) Uani 1 1 d . . . . .
H3 H 0.7724 0.0810 0.5366 0.019 Uiso 1 1 calc R . . . .
C12 C 0.2813(2) 0.3132(4) 0.4116(3) 0.0154(10) Uani 1 1 d . . . . .
C9 C 0.5687(2) 0.8308(4) 0.4428(3) 0.0158(10) Uani 1 1 d . . . . .
C4 C 0.7249(2) 0.1599(4) 0.5889(3) 0.0147(10) Uani 1 1 d . . . . .
C38 C 0.3845(3) 0.6086(4) 0.3481(3) 0.0189(11) Uani 1 1 d . . . . .
H38A H 0.4089 0.6765 0.3747 0.023 Uiso 1 1 calc R . . . .
H38B H 0.3516 0.5784 0.3672 0.023 Uiso 1 1 calc R . . . .
C40 C 0.4536(2) 0.1832(4) 0.3629(2) 0.0166(11) Uani 1 1 d . . . . .
H40A H 0.4167 0.1775 0.3810 0.020 Uiso 1 1 calc R . . . .
H40B H 0.4953 0.1420 0.3935 0.020 Uiso 1 1 calc R . . . .
C6 C 0.6302(3) 0.9121(4) 0.6281(3) 0.0229(12) Uani 1 1 d . . . . .
H6A H 0.5964 0.9147 0.6494 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.6371 0.9907 0.6143 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.6748 0.8817 0.6592 0.034 Uiso 1 1 calc GR . . . .
C28 C 0.4611(3) 0.6556(4) 0.6931(3) 0.0229(12) Uani 1 1 d . . . . .
H28A H 0.4254 0.7157 0.6858 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.5072 0.6881 0.7191 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.4515 0.5901 0.7169 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.2844(2) 0.2862(5) 0.5872(3) 0.0222(12) Uani 1 1 d . . . . .
H15A H 0.3134 0.2272 0.6175 0.033 Uiso 1 1 calc GR . . . .
H15B H 0.2366 0.2567 0.5657 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.2839 0.3571 0.6119 0.033 Uiso 1 1 calc GR . . . .
C41 C 0.4284(3) 0.1223(4) 0.2960(3) 0.0229(12) Uani 1 1 d . . . . .
H41A H 0.3882 0.1643 0.2649 0.034 Uiso 1 1 calc GR . . . .
H41B H 0.4146 0.0423 0.3008 0.034 Uiso 1 1 calc GR . . . .
H41C H 0.4661 0.1212 0.2795 0.034 Uiso 1 1 calc GR . . . .
C39 C 0.3428(3) 0.6485(4) 0.2766(3) 0.0292(14) Uani 1 1 d . . . . .
H39A H 0.3149 0.5834 0.2511 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.3752 0.6746 0.2565 0.044 Uiso 1 1 calc GR . . . .
H39C H 0.3118 0.7128 0.2767 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.5635(3) 0.9104(4) 0.3863(3) 0.0219(12) Uani 1 1 d . . . . .
H10A H 0.5929 0.8802 0.3639 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.5795 0.9885 0.4033 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.5149 0.9142 0.3551 0.033 Uiso 1 1 calc GR . . . .
C27 C 0.4601(3) 0.6133(4) 0.6266(3) 0.0173(11) Uani 1 1 d . . . . .
H27A H 0.4690 0.6799 0.6024 0.021 Uiso 1 1 calc R . . . .
H27B H 0.4132 0.5821 0.6001 0.021 Uiso 1 1 calc R . . . .
C13 C 0.2691(2) 0.2973(4) 0.4699(3) 0.0171(11) Uani 1 1 d . . . . .
H13 H 0.2235 0.2716 0.4637 0.021 Uiso 1 1 calc R . . . .
C11 C 0.2203(2) 0.2891(4) 0.3456(3) 0.0229(12) Uani 1 1 d . . . . .
H11A H 0.2064 0.3617 0.3206 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.1806 0.2575 0.3541 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.2351 0.2326 0.3200 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.5375(3) 0.1350(4) 0.7059(3) 0.0238(12) Uani 1 1 d . . . . .
H26A H 0.5221 0.0537 0.7004 0.036 Uiso 1 1 calc GR . . . .
H26B H 0.5099 0.1794 0.7255 0.036 Uiso 1 1 calc GR . . . .
H26C H 0.5870 0.1388 0.7349 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.7171(3) 0.1143(4) 0.4125(3) 0.0233(12) Uani 1 1 d . . . . .
H1A H 0.6786 0.0759 0.3772 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.7551 0.0585 0.4325 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.7342 0.1797 0.3941 0.035 Uiso 1 1 calc GR . . . .
C43 C 0.6435(3) 0.5027(5) 0.3147(3) 0.0240(12) Uani 1 1 d . . . . .
H43A H 0.6326 0.4275 0.2920 0.036 Uiso 1 1 calc GR . . . .
H43B H 0.6924 0.5225 0.3243 0.036 Uiso 1 1 calc GR . . . .
H43C H 0.6132 0.5629 0.2865 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.7574(2) 0.5244(4) 0.7228(3) 0.0218(11) Uani 1 1 d . . . . .
H24A H 0.8021 0.5493 0.7215 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.7642 0.4529 0.7488 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.7393 0.5857 0.7430 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe3 F1 1.961(3) . ?
Fe3 F3 1.943(3) . ?
Fe3 N5 1.990(4) . ?
Fe3 N6 1.987(4) . ?
Fe1 F2 1.967(3) . ?
Fe1 F1 1.945(3) . ?
Fe1 N2 1.984(4) . ?
Fe1 N1 1.986(4) . ?
Fe2 F2 1.940(3) . ?
Fe2 F3 1.963(3) . ?
Fe2 N4 1.988(4) . ?
Fe2 N3 1.984(4) . ?
N5 C44 1.460(7) . ?
N5 C12 1.344(6) . ?
N2 C16 1.482(6) . ?
N2 C4 1.341(6) . ?
N1 C31 1.471(6) . ?
N1 C2 1.344(6) . ?
N4 C45 1.480(6) . ?
N4 C9 1.336(6) . ?
N3 C29 1.477(6) . ?
N3 C7 1.340(6) . ?
N6 C30 1.494(6) . ?
N6 C14 1.332(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(7) . ?
C32 C31 1.531(7) . ?
C32 C33 1.397(7) . ?
C32 C37 1.402(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C36 C35 1.415(7) . ?
C36 C45 1.526(6) . ?
C36 C37 1.397(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C19 1.536(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C21 1.534(7) . ?
C19 C18 1.386(7) . ?
C19 C20 1.404(7) . ?
C18 C17 1.415(6) . ?
C18 C23 1.528(6) . ?
C17 C22 1.399(7) . ?
C21 C20 1.399(7) . ?
C21 C22 1.415(7) . ?
C35 C34 1.394(7) . ?
C35 C38 1.524(7) . ?
C33 C34 1.406(7) . ?
C33 C40 1.519(6) . ?
C34 C44 1.539(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C20 C27 1.532(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C22 1.526(6) . ?
C25 C26 1.536(7) . ?
C2 C3 1.430(7) . ?
C2 C1 1.501(7) . ?
C37 C42 1.527(7) . ?
C14 C15 1.510(7) . ?
C14 C13 1.399(7) . ?
C7 C8 1.401(7) . ?
C7 C6 1.537(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.531(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.508(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C12 C13 1.408(7) . ?
C12 C11 1.543(6) . ?
C9 C10 1.512(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.546(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.528(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.530(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 H13 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Fe3 N5 112.80(15) . . ?
F1 Fe3 N6 114.27(14) . . ?
F3 Fe3 F1 101.68(11) . . ?
F3 Fe3 N5 114.62(14) . . ?
F3 Fe3 N6 117.34(15) . . ?
N6 Fe3 N5 96.82(16) . . ?
F2 Fe1 N2 113.17(14) . . ?
F2 Fe1 N1 111.56(15) . . ?
F1 Fe1 F2 99.28(12) . . ?
F1 Fe1 N2 117.51(15) . . ?
F1 Fe1 N1 119.40(14) . . ?
N2 Fe1 N1 96.70(16) . . ?
F2 Fe2 F3 99.54(12) . . ?
F2 Fe2 N4 116.15(16) . . ?
F2 Fe2 N3 116.06(14) . . ?
F3 Fe2 N4 116.03(14) . . ?
F3 Fe2 N3 113.47(15) . . ?
N3 Fe2 N4 96.63(15) . . ?
Fe2 F2 Fe1 141.64(17) . . ?
Fe1 F1 Fe3 139.05(16) . . ?
Fe3 F3 Fe2 138.81(15) . . ?
C44 N5 Fe3 119.5(3) . . ?
C12 N5 Fe3 121.0(4) . . ?
C12 N5 C44 119.5(4) . . ?
C16 N2 Fe1 118.4(3) . . ?
C4 N2 Fe1 122.6(4) . . ?
C4 N2 C16 118.9(4) . . ?
C31 N1 Fe1 117.8(3) . . ?
C2 N1 Fe1 123.2(3) . . ?
C2 N1 C31 118.9(4) . . ?
C45 N4 Fe2 118.3(3) . . ?
C9 N4 Fe2 122.9(4) . . ?
C9 N4 C45 118.8(4) . . ?
C29 N3 Fe2 118.8(3) . . ?
C7 N3 Fe2 122.6(4) . . ?
C7 N3 C29 118.6(4) . . ?
C30 N6 Fe3 117.5(3) . . ?
C14 N6 Fe3 123.6(3) . . ?
C14 N6 C30 118.8(4) . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
N2 C16 C17 111.0(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 C37 120.1(4) . . ?
C37 C32 C31 119.8(4) . . ?
N1 C31 C32 110.9(4) . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C35 C36 C45 119.9(4) . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 C45 120.4(4) . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 C19 110.7(4) . . ?
H29A C29 H29B 108.1 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
N6 C30 H30A 109.6 . . ?
N6 C30 H30B 109.6 . . ?
N6 C30 C21 110.4(4) . . ?
H30A C30 H30B 108.1 . . ?
C21 C30 H30A 109.6 . . ?
C21 C30 H30B 109.6 . . ?
C18 C19 C29 119.4(4) . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 C29 120.1(4) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 C23 119.9(4) . . ?
C17 C18 C23 120.1(4) . . ?
C18 C17 C16 119.6(4) . . ?
C22 C17 C16 120.7(4) . . ?
C22 C17 C18 119.6(4) . . ?
C20 C21 C30 120.6(4) . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 C30 119.7(4) . . ?
C36 C35 C38 119.6(4) . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 C38 120.9(4) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 C40 120.4(4) . . ?
C34 C33 C40 120.1(4) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 C44 119.6(4) . . ?
C33 C34 C44 119.5(4) . . ?
N5 C44 C34 111.2(4) . . ?
N5 C44 H44A 109.4 . . ?
N5 C44 H44B 109.4 . . ?
C34 C44 H44A 109.4 . . ?
C34 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N4 C45 C36 110.4(4) . . ?
N4 C45 H45A 109.6 . . ?
N4 C45 H45B 109.6 . . ?
C36 C45 H45A 109.6 . . ?
C36 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C19 C20 C27 119.7(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 C27 120.2(4) . . ?
H25A C25 H25B 107.8 . . ?
C22 C25 H25A 109.0 . . ?
C22 C25 H25B 109.0 . . ?
C22 C25 C26 113.1(4) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 C1 120.5(5) . . ?
C3 C2 C1 116.8(4) . . ?
C32 C37 C42 119.5(4) . . ?
C36 C37 C32 120.5(4) . . ?
C36 C37 C42 120.0(4) . . ?
N6 C14 C15 120.4(4) . . ?
N6 C14 C13 123.1(5) . . ?
C13 C14 C15 116.5(4) . . ?
N3 C7 C8 124.1(4) . . ?
N3 C7 C6 118.6(5) . . ?
C8 C7 C6 117.4(4) . . ?
C37 C42 H42A 109.1 . . ?
C37 C42 H42B 109.1 . . ?
C37 C42 C43 112.7(4) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C17 C22 C21 120.1(4) . . ?
C17 C22 C25 120.8(4) . . ?
C21 C22 C25 119.0(4) . . ?
C18 C23 H23A 108.8 . . ?
C18 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C18 113.7(4) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C7 C8 H8 114.9 . . ?
C7 C8 C9 130.2(4) . . ?
C9 C8 H8 114.9 . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.3(4) . . ?
C4 C3 H3 114.9 . . ?
N5 C12 C13 125.4(4) . . ?
N5 C12 C11 116.9(5) . . ?
C13 C12 C11 117.7(4) . . ?
N4 C9 C8 123.6(5) . . ?
N4 C9 C10 120.0(5) . . ?
C8 C9 C10 116.5(4) . . ?
N2 C4 C5 118.5(5) . . ?
N2 C4 C3 124.3(4) . . ?
C3 C4 C5 117.2(4) . . ?
C35 C38 H38A 109.1 . . ?
C35 C38 H38B 109.1 . . ?
C35 C38 C39 112.7(5) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C33 C40 H40A 108.8 . . ?
C33 C40 H40B 108.8 . . ?
C33 C40 C41 113.7(4) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C27 H27A 109.2 . . ?
C20 C27 H27B 109.2 . . ?
C28 C27 C20 112.0(4) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C14 C13 C12 130.0(4) . . ?
C14 C13 H13 115.0 . . ?
C12 C13 H13 115.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
