# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_3
_audit_block_doi                 10.5517/cc1jwgyt
_database_code_depnum_ccdc_archive 'CCDC 1426587'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5b01522 2015
_audit_update_record             
;
2015-09-22 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H68 Fe N4, C32 H12 B F24'
_chemical_formula_sum            'C86 H80 B F24 Fe N4'
_chemical_formula_weight         1692.20
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.7708(15)
_cell_length_b                   16.9182(14)
_cell_length_c                   26.489(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.1770(10)
_cell_angle_gamma                90
_cell_volume                     8079.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.651
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                23040
_reflns_number_total             47205
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2105
_refine_ls_number_reflns         47205
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1132P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2307
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C172, F45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C172 \\sim F43 \\sim F44 \\sim F45: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C171 \\sim F46 \\sim F47 \\sim F48: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C163 \\sim F37 \\sim F38 \\sim F39: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F45) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F46) \\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F39) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F31)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C172) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C19(H19A,
 H19B), C27(H27A,H27B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C43(H43A,H43B), C45(H45A,H45B), C53(H53A,H53B),
  C55(H55A,H55B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C69(H69A,H69B), C71(H71A,H71B), C79(H79A,H79B), C81(H81A,H81B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C95(H95A,H95B),
  C97(H97A,H97B), C105(H10A,H10B), C107(H10F,H10G)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C39(H39),
 C40(H40), C41(H41), C49(H49), C50(H50), C51(H51), C65(H65), C66(H66), C67(H67),
  C75(H75), C76(H76), C77(H77), C91(H91), C92(H92), C93(H93), C101(H101),
 C102(H102), C103(H103), C110(H110), C112(H112), C114(H114), C118(H118),
 C120(H120), C122(H122), C126(H126), C128(H128), C130(H130), C134(H134),
 C136(H136), C138(H138), C142(H142), C144(H144), C146(H146), C150(H150),
 C152(H152), C154(H154), C158(H158), C160(H160), C162(H162), C166(H166),
 C168(H168), C170(H170)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C),
 C82(H82A,H82B,H82C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C106(H10C,H10D,
 H10E), C108(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24346(5) 0.52593(5) 0.24208(3) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.2906(3) 0.4157(3) 0.33335(19) 0.0275(12) Uani 1 1 d . . . . .
N2 N 0.2733(3) 0.3491(3) 0.26291(18) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.2259(3) 0.7041(3) 0.22273(19) 0.0261(11) Uani 1 1 d . . . . .
N4 N 0.1806(3) 0.6386(3) 0.15267(19) 0.0261(11) Uani 1 1 d . . . . .
C1 C 0.2701(4) 0.4240(4) 0.2805(2) 0.0262(13) Uani 1 1 d . . . . .
C2 C 0.2155(3) 0.6291(4) 0.2047(2) 0.0227(13) Uani 1 1 d . . . . .
C5 C 0.3059(4) 0.3376(4) 0.3487(2) 0.0267(13) Uani 1 1 d . . . . .
C6 C 0.3293(4) 0.3044(4) 0.4029(2) 0.0312(15) Uani 1 1 d . . . . .
H6A H 0.2965 0.3244 0.4235 0.037 Uiso 1 1 calc R . . . .
H6B H 0.3807 0.3209 0.4208 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3248(4) 0.2146(4) 0.3995(3) 0.0353(16) Uani 1 1 d . . . . .
H7A H 0.2727 0.1982 0.3951 0.042 Uiso 1 1 calc R . . . .
H7B H 0.3553 0.1920 0.4330 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3509(4) 0.1802(4) 0.3545(3) 0.0376(16) Uani 1 1 d . . . . .
H8A H 0.4034 0.1948 0.3595 0.045 Uiso 1 1 calc R . . . .
H8B H 0.3481 0.1218 0.3557 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3057(4) 0.2084(4) 0.3010(2) 0.0316(15) Uani 1 1 d . . . . .
H9A H 0.3317 0.1957 0.2742 0.038 Uiso 1 1 calc R . . . .
H9B H 0.2567 0.1820 0.2911 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2962(4) 0.2957(4) 0.3042(2) 0.0257(13) Uani 1 1 d . . . . .
C11 C 0.2882(4) 0.4789(4) 0.3698(2) 0.0314(14) Uani 1 1 d . . . . .
C12 C 0.3493(4) 0.5305(5) 0.3848(3) 0.0446(17) Uani 1 1 d . . . . .
C13 C 0.3461(5) 0.5867(6) 0.4224(4) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.3866 0.6219 0.4347 0.079 Uiso 1 1 calc R . . . .
C14 C 0.2865(6) 0.5929(6) 0.4422(4) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.2859 0.6325 0.4675 0.086 Uiso 1 1 calc R . . . .
C15 C 0.2274(5) 0.5423(6) 0.4258(3) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.1865 0.5472 0.4401 0.067 Uiso 1 1 calc R . . . .
C16 C 0.2263(4) 0.4843(4) 0.3887(3) 0.0389(17) Uani 1 1 d . . . . .
C17 C 0.1611(4) 0.4316(5) 0.3701(3) 0.0445(19) Uani 1 1 d . . . . .
H17A H 0.1427 0.4169 0.4004 0.053 Uiso 1 1 calc R . . . .
H17B H 0.1771 0.3824 0.3560 0.053 Uiso 1 1 calc R . . . .
C18 C 0.0981(5) 0.4681(6) 0.3279(3) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.1130 0.4743 0.2955 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.0859 0.5200 0.3397 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.0544 0.4337 0.3212 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.4154(4) 0.5262(5) 0.3629(3) 0.0497(19) Uani 1 1 d . . . . .
H19A H 0.3987 0.5076 0.3260 0.060 Uiso 1 1 calc R . . . .
H19B H 0.4365 0.5798 0.3628 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4745(6) 0.4719(8) 0.3938(5) 0.096(4) Uani 1 1 d . . . . .
H20A H 0.5166 0.4721 0.3787 0.143 Uiso 1 1 calc GR . . . .
H20B H 0.4546 0.4182 0.3925 0.143 Uiso 1 1 calc GR . . . .
H20C H 0.4910 0.4899 0.4304 0.143 Uiso 1 1 calc GR . . . .
C21 C 0.2598(4) 0.3248(4) 0.2086(2) 0.0264(13) Uani 1 1 d . . . . .
C22 C 0.1870(4) 0.3149(4) 0.1793(3) 0.0320(15) Uani 1 1 d . . . . .
C23 C 0.1774(5) 0.2824(5) 0.1284(3) 0.0417(18) Uani 1 1 d . . . . .
H23 H 0.1285 0.2731 0.1068 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2339(5) 0.2647(5) 0.1100(3) 0.0485(19) Uani 1 1 d . . . . .
H24 H 0.2251 0.2436 0.0756 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3067(4) 0.2769(5) 0.1409(3) 0.0428(17) Uani 1 1 d . . . . .
H25 H 0.3472 0.2639 0.1275 0.051 Uiso 1 1 calc R . . . .
C26 C 0.3198(4) 0.3075(4) 0.1906(2) 0.0314(14) Uani 1 1 d . . . . .
C27 C 0.3982(4) 0.3249(5) 0.2251(3) 0.0446(18) Uani 1 1 d . . . . .
H27A H 0.3986 0.3792 0.2391 0.053 Uiso 1 1 calc R . . . .
H27B H 0.4090 0.2883 0.2554 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4596(5) 0.3185(7) 0.1997(4) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.4502 0.3547 0.1697 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.4623 0.2642 0.1876 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.5066 0.3325 0.2252 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.1217(4) 0.3339(5) 0.1988(3) 0.0402(17) Uani 1 1 d . . . . .
H29A H 0.0787 0.3456 0.1683 0.048 Uiso 1 1 calc R . . . .
H29B H 0.1328 0.3822 0.2207 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1005(5) 0.2674(7) 0.2312(3) 0.064(3) Uani 1 1 d . . . . .
H30A H 0.0870 0.2200 0.2093 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.0582 0.2841 0.2435 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.1428 0.2554 0.2615 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.1974(4) 0.7591(4) 0.1827(2) 0.0261(13) Uani 1 1 d . . . . .
C32 C 0.1937(4) 0.8467(4) 0.1869(3) 0.0339(15) Uani 1 1 d . . . . .
H32A H 0.2428 0.8702 0.1893 0.041 Uiso 1 1 calc R . . . .
H32B H 0.1794 0.8612 0.2190 0.041 Uiso 1 1 calc R . . . .
C33 C 0.1367(4) 0.8775(4) 0.1388(3) 0.0393(16) Uani 1 1 d . . . . .
H33A H 0.1417 0.9356 0.1370 0.047 Uiso 1 1 calc R . . . .
H33B H 0.0864 0.8657 0.1418 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1460(4) 0.8404(4) 0.0883(2) 0.0334(15) Uani 1 1 d . . . . .
H34A H 0.1967 0.8512 0.0858 0.040 Uiso 1 1 calc R . . . .
H34B H 0.1106 0.8655 0.0576 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1328(4) 0.7509(4) 0.0857(2) 0.0340(15) Uani 1 1 d . . . . .
H35A H 0.0790 0.7395 0.0759 0.041 Uiso 1 1 calc R . . . .
H35B H 0.1541 0.7269 0.0590 0.041 Uiso 1 1 calc R . . . .
C36 C 0.1694(4) 0.7175(4) 0.1386(2) 0.0263(13) Uani 1 1 d . . . . .
C37 C 0.2590(4) 0.7291(4) 0.2760(2) 0.0310(14) Uani 1 1 d . . . . .
C38 C 0.3301(4) 0.7608(4) 0.2888(3) 0.0422(17) Uani 1 1 d . . . . .
C39 C 0.3585(5) 0.7914(5) 0.3385(3) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.4071 0.8129 0.3484 0.068 Uiso 1 1 calc R . . . .
C40 C 0.3166(6) 0.7911(6) 0.3744(3) 0.062(2) Uani 1 1 d . . . . .
H40 H 0.3361 0.8145 0.4080 0.074 Uiso 1 1 calc R . . . .
C41 C 0.2475(5) 0.7572(5) 0.3615(3) 0.057(2) Uani 1 1 d . . . . .
H41 H 0.2204 0.7557 0.3869 0.068 Uiso 1 1 calc R . . . .
C42 C 0.2163(4) 0.7248(4) 0.3119(3) 0.0381(17) Uani 1 1 d . . . . .
C43 C 0.1410(4) 0.6901(5) 0.2988(3) 0.0426(17) Uani 1 1 d . . . . .
H43A H 0.1313 0.6713 0.3317 0.051 Uiso 1 1 calc R . . . .
H43B H 0.1395 0.6435 0.2760 0.051 Uiso 1 1 calc R . . . .
C44 C 0.0801(5) 0.7461(6) 0.2717(4) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.0869 0.7618 0.2377 0.095 Uiso 1 1 calc GR . . . .
H44B H 0.0818 0.7932 0.2936 0.095 Uiso 1 1 calc GR . . . .
H44C H 0.0320 0.7199 0.2661 0.095 Uiso 1 1 calc GR . . . .
C45 C 0.3759(4) 0.7594(5) 0.2504(3) 0.0472(19) Uani 1 1 d . . . . .
H45A H 0.4129 0.8026 0.2590 0.057 Uiso 1 1 calc R . . . .
H45B H 0.3433 0.7690 0.2146 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4157(5) 0.6817(5) 0.2512(4) 0.055(2) Uani 1 1 d . . . . .
H46A H 0.4447 0.6834 0.2256 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.3793 0.6388 0.2420 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.4490 0.6725 0.2864 0.083 Uiso 1 1 calc GR . . . .
C47 C 0.1538(5) 0.5734(4) 0.1177(3) 0.0424(19) Uani 1 1 d . . . . .
C48 C 0.0823(5) 0.5512(5) 0.1079(3) 0.054(2) Uani 1 1 d . . . . .
C49 C 0.0566(7) 0.4857(7) 0.0742(4) 0.079(3) Uani 1 1 d . U . . .
H49 H 0.0065 0.4684 0.0661 0.095 Uiso 1 1 calc R . . . .
C50 C 0.1069(7) 0.4490(7) 0.0541(4) 0.084(3) Uani 1 1 d . U . . .
H50 H 0.0898 0.4057 0.0310 0.100 Uiso 1 1 calc R . . . .
C51 C 0.1811(7) 0.4693(6) 0.0644(4) 0.072(3) Uani 1 1 d . U . . .
H51 H 0.2141 0.4390 0.0506 0.086 Uiso 1 1 calc R . . . .
C52 C 0.2060(7) 0.5361(5) 0.0958(3) 0.064(3) Uani 1 1 d . . . . .
C53 C 0.2837(7) 0.5617(6) 0.1054(4) 0.083(4) Uani 1 1 d . . . . .
H53A H 0.2887 0.6156 0.1205 0.099 Uiso 1 1 calc R . . . .
H53B H 0.2956 0.5646 0.0714 0.099 Uiso 1 1 calc R . . . .
C54 C 0.3409(7) 0.5073(7) 0.1428(5) 0.094(4) Uani 1 1 d . . . . .
H54A H 0.3341 0.4529 0.1296 0.141 Uiso 1 1 calc GR . . . .
H54B H 0.3337 0.5093 0.1780 0.141 Uiso 1 1 calc GR . . . .
H54C H 0.3911 0.5251 0.1444 0.141 Uiso 1 1 calc GR . . . .
C55 C 0.0293(5) 0.5911(6) 0.1328(5) 0.077(4) Uani 1 1 d . . . . .
H55A H -0.0213 0.5896 0.1082 0.092 Uiso 1 1 calc R . . . .
H55B H 0.0438 0.6472 0.1397 0.092 Uiso 1 1 calc R . . . .
C56 C 0.0288(5) 0.5511(6) 0.1837(4) 0.069(3) Uani 1 1 d . . . . .
H56A H 0.0129 0.4961 0.1767 0.103 Uiso 1 1 calc GR . . . .
H56B H -0.0056 0.5788 0.1994 0.103 Uiso 1 1 calc GR . . . .
H56C H 0.0788 0.5525 0.2080 0.103 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.24389(5) 0.50454(5) 0.74777(4) 0.0303(2) Uani 1 1 d . . . . .
N5 N 0.2471(3) 0.3317(3) 0.72651(19) 0.0278(12) Uani 1 1 d . . . . .
N6 N 0.1721(3) 0.3868(3) 0.6600(2) 0.0292(12) Uani 1 1 d . . . . .
N7 N 0.2910(3) 0.6208(3) 0.83978(19) 0.0261(11) Uani 1 1 d . . . . .
N8 N 0.2793(3) 0.6772(3) 0.76613(19) 0.0275(12) Uani 1 1 d . . . . .
C3 C 0.2189(4) 0.4039(4) 0.7083(2) 0.0282(14) Uani 1 1 d . . . . .
C4 C 0.2726(4) 0.6056(4) 0.7874(2) 0.0268(14) Uani 1 1 d . . . . .
C57 C 0.2177(4) 0.2714(4) 0.6904(2) 0.0282(14) Uani 1 1 d . . . . .
C58 C 0.2351(4) 0.1859(4) 0.6963(3) 0.0359(15) Uani 1 1 d . . . . .
H58A H 0.2355 0.1676 0.7319 0.043 Uiso 1 1 calc R . . . .
H58B H 0.2845 0.1754 0.6911 0.043 Uiso 1 1 calc R . . . .
C59 C 0.1751(5) 0.1430(4) 0.6548(3) 0.0444(18) Uani 1 1 d . . . . .
H59A H 0.1907 0.0876 0.6523 0.053 Uiso 1 1 calc R . . . .
H59B H 0.1289 0.1421 0.6659 0.053 Uiso 1 1 calc R . . . .
C60 C 0.1590(5) 0.1811(4) 0.6011(3) 0.0421(18) Uani 1 1 d . . . . .
H60A H 0.1228 0.1482 0.5752 0.051 Uiso 1 1 calc R . . . .
H60B H 0.2053 0.1833 0.5902 0.051 Uiso 1 1 calc R . . . .
C61 C 0.1275(4) 0.2659(4) 0.6008(3) 0.0357(15) Uani 1 1 d . . . . .
H61A H 0.1314 0.2948 0.5692 0.043 Uiso 1 1 calc R . . . .
H61B H 0.0746 0.2635 0.6002 0.043 Uiso 1 1 calc R . . . .
C62 C 0.1710(4) 0.3068(4) 0.6489(3) 0.0304(14) Uani 1 1 d . . . . .
C63 C 0.3014(4) 0.3207(4) 0.7770(2) 0.0328(15) Uani 1 1 d . . . . .
C64 C 0.2755(5) 0.3169(4) 0.8215(3) 0.0438(18) Uani 1 1 d . . . . .
C65 C 0.3301(6) 0.3044(6) 0.8698(3) 0.064(3) Uani 1 1 d . . . . .
H65 H 0.3159 0.3017 0.9014 0.077 Uiso 1 1 calc R . . . .
C66 C 0.4021(6) 0.2965(6) 0.8713(4) 0.074(3) Uani 1 1 d . . . . .
H66 H 0.4375 0.2878 0.9043 0.089 Uiso 1 1 calc R . . . .
C67 C 0.4259(6) 0.3004(6) 0.8271(4) 0.071(3) Uani 1 1 d . . . . .
H67 H 0.4770 0.2940 0.8295 0.085 Uiso 1 1 calc R . . . .
C68 C 0.3746(5) 0.3139(5) 0.7781(3) 0.0468(19) Uani 1 1 d . . . . .
C69 C 0.4011(5) 0.3222(6) 0.7294(3) 0.057(2) Uani 1 1 d . . . . .
H69A H 0.3604 0.3076 0.6981 0.068 Uiso 1 1 calc R . . . .
H69B H 0.4428 0.2853 0.7318 0.068 Uiso 1 1 calc R . . . .
C70 C 0.4261(6) 0.4054(6) 0.7230(4) 0.071(3) Uani 1 1 d . . . . .
H70A H 0.4497 0.4069 0.6944 0.107 Uiso 1 1 calc GR . . . .
H70B H 0.4618 0.4226 0.7557 0.107 Uiso 1 1 calc GR . . . .
H70C H 0.3832 0.4409 0.7148 0.107 Uiso 1 1 calc GR . . . .
C71 C 0.1959(5) 0.3246(6) 0.8199(3) 0.060(3) Uani 1 1 d . . . . .
H71A H 0.1726 0.3655 0.7938 0.072 Uiso 1 1 calc R . . . .
H71B H 0.1925 0.3426 0.8547 0.072 Uiso 1 1 calc R . . . .
C72 C 0.1527(7) 0.2477(8) 0.8057(4) 0.097(4) Uani 1 1 d . . . . .
H72A H 0.1489 0.2339 0.7691 0.146 Uiso 1 1 calc GR . . . .
H72B H 0.1029 0.2542 0.8100 0.146 Uiso 1 1 calc GR . . . .
H72C H 0.1786 0.2053 0.8289 0.146 Uiso 1 1 calc GR . . . .
C73 C 0.1256(4) 0.4438(4) 0.6246(2) 0.0323(14) Uani 1 1 d . . . . .
C74 C 0.1582(4) 0.4877(5) 0.5927(3) 0.0406(16) Uani 1 1 d . . . . .
C75 C 0.1113(5) 0.5386(5) 0.5575(3) 0.050(2) Uani 1 1 d . . . . .
H75 H 0.1314 0.5710 0.5355 0.060 Uiso 1 1 calc R . . . .
C76 C 0.0368(5) 0.5435(5) 0.5534(3) 0.053(2) Uani 1 1 d . . . . .
H76 H 0.0058 0.5771 0.5277 0.063 Uiso 1 1 calc R . . . .
C77 C 0.0065(4) 0.4991(5) 0.5870(3) 0.0428(17) Uani 1 1 d . . . . .
H77 H -0.0445 0.5040 0.5853 0.051 Uiso 1 1 calc R . . . .
C78 C 0.0519(4) 0.4475(4) 0.6230(2) 0.0331(15) Uani 1 1 d . . . . .
C79 C 0.0189(4) 0.4035(4) 0.6601(3) 0.0410(17) Uani 1 1 d . . . . .
H79A H 0.0411 0.3500 0.6663 0.049 Uiso 1 1 calc R . . . .
H79B H -0.0351 0.3972 0.6439 0.049 Uiso 1 1 calc R . . . .
C80 C 0.0316(4) 0.4460(6) 0.7127(3) 0.049(2) Uani 1 1 d . . . . .
H80A H 0.0123 0.5001 0.7066 0.074 Uiso 1 1 calc GR . . . .
H80B H 0.0849 0.4476 0.7306 0.074 Uiso 1 1 calc GR . . . .
H80C H 0.0058 0.4177 0.7347 0.074 Uiso 1 1 calc GR . . . .
C81 C 0.2380(5) 0.4809(6) 0.5940(4) 0.064(3) Uani 1 1 d . . . . .
H81A H 0.2672 0.4668 0.6301 0.076 Uiso 1 1 calc R . . . .
H81B H 0.2557 0.5330 0.5856 0.076 Uiso 1 1 calc R . . . .
C82 C 0.2522(8) 0.4205(10) 0.5565(6) 0.123(5) Uani 1 1 d . . . . .
H82A H 0.2147 0.4258 0.5225 0.184 Uiso 1 1 calc GR . . . .
H82B H 0.2493 0.3674 0.5706 0.184 Uiso 1 1 calc GR . . . .
H82C H 0.3016 0.4288 0.5519 0.184 Uiso 1 1 calc GR . . . .
C83 C 0.3095(4) 0.6997(4) 0.8505(2) 0.0266(13) Uani 1 1 d . . . . .
C84 C 0.3330(4) 0.7390(4) 0.9025(2) 0.0329(15) Uani 1 1 d . . . . .
H84A H 0.3839 0.7223 0.9216 0.039 Uiso 1 1 calc R . . . .
H84B H 0.2993 0.7241 0.9238 0.039 Uiso 1 1 calc R . . . .
C85 C 0.3307(4) 0.8284(4) 0.8939(3) 0.0360(16) Uani 1 1 d . . . . .
H85A H 0.2788 0.8469 0.8868 0.043 Uiso 1 1 calc R . . . .
H85B H 0.3601 0.8545 0.9265 0.043 Uiso 1 1 calc R . . . .
C86 C 0.3610(4) 0.8532(4) 0.8484(3) 0.0387(17) Uani 1 1 d . . . . .
H86A H 0.3602 0.9116 0.8459 0.046 Uiso 1 1 calc R . . . .
H86B H 0.4133 0.8358 0.8560 0.046 Uiso 1 1 calc R . . . .
C87 C 0.3172(4) 0.8190(4) 0.7959(3) 0.0344(15) Uani 1 1 d . . . . .
H87A H 0.2702 0.8484 0.7822 0.041 Uiso 1 1 calc R . . . .
H87B H 0.3463 0.8233 0.7701 0.041 Uiso 1 1 calc R . . . .
C88 C 0.3016(4) 0.7352(4) 0.8041(2) 0.0284(14) Uani 1 1 d . . . . .
C89 C 0.2943(4) 0.5639(4) 0.8813(2) 0.0321(15) Uani 1 1 d . . . . .
C90 C 0.2320(4) 0.5527(4) 0.8983(3) 0.0343(15) Uani 1 1 d . . . . .
C91 C 0.2370(5) 0.5016(5) 0.9407(3) 0.0486(19) Uani 1 1 d . . . . .
H91 H 0.1953 0.4933 0.9538 0.058 Uiso 1 1 calc R . . . .
C92 C 0.3022(6) 0.4640(5) 0.9629(3) 0.060(2) Uani 1 1 d . . . . .
H92 H 0.3047 0.4278 0.9907 0.072 Uiso 1 1 calc R . . . .
C93 C 0.3652(5) 0.4765(5) 0.9464(3) 0.053(2) Uani 1 1 d . . . . .
H93 H 0.4107 0.4514 0.9638 0.064 Uiso 1 1 calc R . . . .
C94 C 0.3607(4) 0.5268(5) 0.9037(3) 0.0400(16) Uani 1 1 d . . . . .
C95 C 0.4269(4) 0.5411(6) 0.8825(4) 0.058(2) Uani 1 1 d . . . . .
H95A H 0.4147 0.5208 0.8461 0.070 Uiso 1 1 calc R . . . .
H95B H 0.4345 0.5989 0.8810 0.070 Uiso 1 1 calc R . . . .
C96 C 0.4978(5) 0.5047(7) 0.9130(4) 0.073(3) Uani 1 1 d . . . . .
H96A H 0.4975 0.4482 0.9047 0.110 Uiso 1 1 calc GR . . . .
H96B H 0.5035 0.5113 0.9507 0.110 Uiso 1 1 calc GR . . . .
H96C H 0.5393 0.5305 0.9039 0.110 Uiso 1 1 calc GR . . . .
C97 C 0.1586(4) 0.5943(5) 0.8742(3) 0.046(2) Uani 1 1 d . . . . .
H97A H 0.1392 0.6152 0.9027 0.056 Uiso 1 1 calc R . . . .
H97B H 0.1670 0.6397 0.8530 0.056 Uiso 1 1 calc R . . . .
C98 C 0.1028(5) 0.5409(8) 0.8405(4) 0.080(3) Uani 1 1 d . . . . .
H98A H 0.1179 0.5271 0.8091 0.120 Uiso 1 1 calc GR . . . .
H98B H 0.0545 0.5675 0.8300 0.120 Uiso 1 1 calc GR . . . .
H98C H 0.0989 0.4927 0.8601 0.120 Uiso 1 1 calc GR . . . .
C99 C 0.2667(4) 0.6901(4) 0.7102(3) 0.0347(16) Uani 1 1 d . . . . .
C100 C 0.3261(5) 0.6774(5) 0.6893(3) 0.049(2) Uani 1 1 d . . . . .
C101 C 0.3135(5) 0.6921(7) 0.6357(3) 0.063(3) Uani 1 1 d . . . . .
H101 H 0.3521 0.6837 0.6195 0.075 Uiso 1 1 calc R . . . .
C102 C 0.2445(6) 0.7190(6) 0.6057(3) 0.065(3) Uani 1 1 d . . . . .
H102 H 0.2371 0.7299 0.5694 0.078 Uiso 1 1 calc R . . . .
C103 C 0.1867(6) 0.7300(6) 0.6275(3) 0.059(3) Uani 1 1 d . . . . .
H103 H 0.1396 0.7464 0.6060 0.071 Uiso 1 1 calc R . . . .
C104 C 0.1971(5) 0.7172(5) 0.6813(3) 0.046(2) Uani 1 1 d . . . . .
C105 C 0.1340(5) 0.7308(6) 0.7059(4) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.1546 0.7456 0.7433 0.077 Uiso 1 1 calc R . . . .
H10B H 0.1027 0.7751 0.6877 0.077 Uiso 1 1 calc R . . . .
C106 C 0.0879(6) 0.6587(6) 0.7021(4) 0.074(3) Uani 1 1 d . . . . .
H10C H 0.0694 0.6427 0.6652 0.110 Uiso 1 1 calc GR . . . .
H10D H 0.0459 0.6697 0.7162 0.110 Uiso 1 1 calc GR . . . .
H10E H 0.1180 0.6159 0.7223 0.110 Uiso 1 1 calc GR . . . .
C107 C 0.3993(5) 0.6450(6) 0.7231(3) 0.060(2) Uani 1 1 d . . . . .
H10F H 0.4170 0.6799 0.7541 0.072 Uiso 1 1 calc R . . . .
H10G H 0.3900 0.5923 0.7362 0.072 Uiso 1 1 calc R . . . .
C108 C 0.4586(6) 0.6373(9) 0.6977(4) 0.092(4) Uani 1 1 d . . . . .
H10H H 0.4447 0.5977 0.6697 0.138 Uiso 1 1 calc GR . . . .
H10I H 0.5044 0.6208 0.7237 0.138 Uiso 1 1 calc GR . . . .
H10J H 0.4666 0.6883 0.6826 0.138 Uiso 1 1 calc GR . . . .
F1 F 0.6308(3) 0.4729(3) -0.22411(16) 0.0716(16) Uani 1 1 d . . . . .
F2 F 0.7193(3) 0.5500(4) -0.19090(19) 0.0828(19) Uani 1 1 d . . . . .
F3 F 0.6134(4) 0.5822(4) -0.1882(2) 0.094(2) Uani 1 1 d . . . . .
F4 F 0.6097(3) 0.2483(3) -0.11786(17) 0.0561(13) Uani 1 1 d . . . . .
F5 F 0.6938(3) 0.2426(3) -0.0470(2) 0.0642(14) Uani 1 1 d . . . . .
F6 F 0.5882(3) 0.2808(3) -0.0456(2) 0.0779(18) Uani 1 1 d . . . . .
F7 F 0.8631(3) 0.2551(3) 0.05879(17) 0.0498(12) Uani 1 1 d . . . . .
F8 F 0.9655(3) 0.3169(3) 0.0709(2) 0.0591(13) Uani 1 1 d . . . . .
F9 F 0.9411(2) 0.2590(3) 0.13503(17) 0.0486(11) Uani 1 1 d . . . . .
F10 F 0.8701(4) 0.4396(4) 0.25206(19) 0.104(2) Uani 1 1 d . U . . .
F11 F 0.7750(3) 0.5062(4) 0.22110(18) 0.0788(19) Uani 1 1 d . . . . .
F12 F 0.8780(3) 0.5580(4) 0.2298(2) 0.0792(19) Uani 1 1 d . . . . .
F13 F 0.4580(3) 0.5890(4) 0.0784(3) 0.092(2) Uani 1 1 d . U . . .
F14 F 0.5567(3) 0.5543(4) 0.13571(19) 0.0755(17) Uani 1 1 d . . . . .
F15 F 0.5104(3) 0.4780(3) 0.0739(2) 0.0662(14) Uani 1 1 d . . . . .
F16 F 0.5157(3) 0.8086(3) -0.01786(18) 0.0506(12) Uani 1 1 d . . . . .
F17 F 0.5270(3) 0.7463(3) -0.08528(16) 0.0512(12) Uani 1 1 d . . . . .
F18 F 0.6186(2) 0.8123(3) -0.03859(18) 0.0464(11) Uani 1 1 d . . . . .
F19 F 0.9374(3) 0.7809(3) 0.11236(16) 0.0568(13) Uani 1 1 d . . . . .
F20 F 0.8513(3) 0.8384(3) 0.0545(2) 0.0551(12) Uani 1 1 d . . . . .
F21 F 0.9638(2) 0.8385(2) 0.04860(16) 0.0411(10) Uani 1 1 d . . . . .
F22 F 1.0434(3) 0.6172(4) -0.0404(3) 0.0791(19) Uani 1 1 d . . . . .
F23 F 0.9759(2) 0.5171(3) -0.06311(18) 0.0508(11) Uani 1 1 d . . . . .
F24 F 0.9519(4) 0.6233(4) -0.1066(2) 0.090(2) Uani 1 1 d . . . . .
C109 C 0.7180(3) 0.4893(4) -0.0359(2) 0.0248(12) Uani 1 1 d . . . . .
C110 C 0.7058(4) 0.5223(4) -0.0864(2) 0.0289(13) Uani 1 1 d . . . . .
H110 H 0.7224 0.5745 -0.0899 0.035 Uiso 1 1 calc R . . . .
C111 C 0.6698(4) 0.4800(4) -0.1313(2) 0.0312(14) Uani 1 1 d . . . . .
C112 C 0.6466(4) 0.4035(4) -0.1285(2) 0.0331(15) Uani 1 1 d . . . . .
H112 H 0.6235 0.3745 -0.1595 0.040 Uiso 1 1 calc R . . . .
C113 C 0.6581(4) 0.3699(4) -0.0789(2) 0.0307(14) Uani 1 1 d . . . . .
C114 C 0.6921(3) 0.4125(4) -0.0347(2) 0.0249(13) Uani 1 1 d . . . . .
H114 H 0.6983 0.3881 -0.0014 0.030 Uiso 1 1 calc R . . . .
C115 C 0.6376(4) 0.2861(4) -0.0723(3) 0.0362(15) Uani 1 1 d . . . . .
C116 C 0.6557(5) 0.5205(5) -0.1834(2) 0.0442(18) Uani 1 1 d . . . . .
C117 C 0.7957(3) 0.4885(3) 0.0672(2) 0.0241(12) Uani 1 1 d . . . . .
C118 C 0.8339(4) 0.4205(4) 0.0613(3) 0.0312(15) Uani 1 1 d . . . . .
H118 H 0.8333 0.4044 0.0269 0.037 Uiso 1 1 calc R . . . .
C119 C 0.8729(4) 0.3750(4) 0.1037(2) 0.0277(14) Uani 1 1 d . . . . .
C120 C 0.8770(4) 0.3967(4) 0.1548(3) 0.0344(15) Uani 1 1 d . . . . .
H120 H 0.9041 0.3662 0.1839 0.041 Uiso 1 1 calc R . . . .
C121 C 0.8394(4) 0.4657(4) 0.1620(2) 0.0301(14) Uani 1 1 d . . . . .
C122 C 0.8010(3) 0.5092(4) 0.1195(2) 0.0284(13) Uani 1 1 d . . . . .
H122 H 0.7765 0.5558 0.1257 0.034 Uiso 1 1 calc R . . . .
C123 C 0.8421(4) 0.4918(5) 0.2165(3) 0.0403(17) Uani 1 1 d . . . . .
C124 C 0.9111(4) 0.3014(4) 0.0928(3) 0.0364(16) Uani 1 1 d . . . . .
C125 C 0.6813(4) 0.5892(4) 0.0244(2) 0.0267(13) Uani 1 1 d . . . . .
C126 C 0.6359(4) 0.5572(4) 0.0528(3) 0.0291(14) Uani 1 1 d . . . . .
H126 H 0.6517 0.5108 0.0730 0.035 Uiso 1 1 calc R . . . .
C127 C 0.5684(4) 0.5911(4) 0.0527(3) 0.0296(14) Uani 1 1 d . . . . .
C128 C 0.5438(4) 0.6595(4) 0.0247(2) 0.0299(14) Uani 1 1 d . . . . .
H128 H 0.4973 0.6823 0.0240 0.036 Uiso 1 1 calc R . . . .
C129 C 0.5894(4) 0.6938(4) -0.0026(2) 0.0257(13) Uani 1 1 d . . . . .
C130 C 0.6552(4) 0.6588(4) -0.0031(2) 0.0262(13) Uani 1 1 d . . . . .
H130 H 0.6844 0.6829 -0.0229 0.031 Uiso 1 1 calc R . . . .
C131 C 0.5628(4) 0.7648(5) -0.0356(3) 0.0349(16) Uani 1 1 d . . . . .
C132 C 0.5219(5) 0.5543(5) 0.0834(3) 0.0441(19) Uani 1 1 d . . . . .
C133 C 0.8183(4) 0.6008(4) 0.0083(2) 0.0253(13) Uani 1 1 d . . . . .
C134 C 0.8367(4) 0.6724(4) 0.0345(2) 0.0259(13) Uani 1 1 d . . . . .
H134 H 0.8074 0.6904 0.0562 0.031 Uiso 1 1 calc R . . . .
C135 C 0.8959(4) 0.7189(4) 0.0304(2) 0.0267(13) Uani 1 1 d . . . . .
C136 C 0.9397(4) 0.6945(4) -0.0002(2) 0.0276(13) Uani 1 1 d . . . . .
H136 H 0.9797 0.7265 -0.0037 0.033 Uiso 1 1 calc R . . . .
C137 C 0.9250(4) 0.6224(4) -0.0262(3) 0.0298(14) Uani 1 1 d . . . . .
C138 C 0.8660(4) 0.5767(4) -0.0218(2) 0.0262(13) Uani 1 1 d . . . . .
H138 H 0.8571 0.5274 -0.0397 0.031 Uiso 1 1 calc R . . . .
C139 C 0.9726(4) 0.5944(5) -0.0594(3) 0.0418(18) Uani 1 1 d . . . . .
C140 C 0.9113(4) 0.7934(4) 0.0611(3) 0.0320(15) Uani 1 1 d . . . . .
B1 B 0.7536(4) 0.5423(4) 0.0169(3) 0.0258(15) Uani 1 1 d . . . . .
F25 F 0.0627(4) -0.0867(5) -0.3749(2) 0.101(2) Uani 1 1 d . U . . .
F26 F -0.0306(3) -0.0812(4) -0.4397(3) 0.085(2) Uani 1 1 d . . . . .
F27 F 0.0373(3) 0.0178(3) -0.4191(2) 0.0681(15) Uani 1 1 d . . . . .
F28 F 0.0399(2) -0.3029(3) -0.53053(16) 0.0438(10) Uani 1 1 d . . . . .
F29 F 0.0719(3) -0.2519(3) -0.59503(15) 0.0465(11) Uani 1 1 d . . . . .
F30 F 0.1526(2) -0.3095(3) -0.53201(18) 0.0478(11) Uani 1 1 d . . . . .
F31 F 0.0453(3) 0.2118(3) -0.5605(3) 0.0826(19) Uani 1 1 d . U . . .
F32 F 0.0679(3) 0.2622(3) -0.62828(19) 0.0580(13) Uani 1 1 d . . . . .
F33 F 0.1451(3) 0.2733(3) -0.5533(2) 0.0620(14) Uani 1 1 d . . . . .
F34 F 0.1437(3) -0.0549(3) -0.70574(16) 0.0483(11) Uani 1 1 d . . . . .
F35 F 0.2317(3) 0.0218(3) -0.70873(17) 0.0586(13) Uani 1 1 d . . . . .
F36 F 0.1193(3) 0.0594(3) -0.73941(17) 0.0672(15) Uani 1 1 d . . . . .
F37 F 0.5459(4) -0.0558(5) -0.5686(4) 0.128(3) Uani 1 1 d . U . . .
F38 F 0.4935(4) 0.0508(4) -0.5639(3) 0.0939(19) Uani 1 1 d . U . . .
F39 F 0.4528(5) -0.0242(5) -0.6223(3) 0.121(2) Uani 1 1 d . U . . .
F40 F 0.3879(2) -0.2957(3) -0.46477(17) 0.0427(10) Uani 1 1 d . . . . .
F41 F 0.4702(3) -0.2325(3) -0.40625(16) 0.0550(12) Uani 1 1 d . . . . .
F42 F 0.4967(3) -0.2810(3) -0.4736(2) 0.0582(14) Uani 1 1 d . . . . .
F43 F 0.3839(4) 0.2606(4) -0.4626(2) 0.0810(18) Uani 1 1 d . U . . .
F44 F 0.4225(6) 0.2727(5) -0.3791(3) 0.131(3) Uani 1 1 d . U . . .
F45 F 0.4789(5) 0.2177(5) -0.4171(4) 0.134(3) Uani 1 1 d . U . . .
F46 F 0.4026(6) 0.0538(5) -0.2631(2) 0.138(3) Uani 1 1 d . U . . .
F47 F 0.3180(5) -0.0165(6) -0.2893(3) 0.126(2) Uani 1 1 d . U . . .
F48 F 0.4135(5) -0.0522(6) -0.2977(3) 0.136(3) Uani 1 1 d . U . . .
C141 C 0.1921(4) -0.0710(4) -0.4910(2) 0.0251(13) Uani 1 1 d . . . . .
C142 C 0.1724(4) -0.1424(4) -0.5178(2) 0.0267(13) Uani 1 1 d . . . . .
H142 H 0.2017 -0.1620 -0.5391 0.032 Uiso 1 1 calc R . . . .
C143 C 0.1102(3) -0.1859(4) -0.5140(2) 0.0263(13) Uani 1 1 d . . . . .
C144 C 0.0653(4) -0.1583(4) -0.4837(2) 0.0309(14) Uani 1 1 d . . . . .
H144 H 0.0226 -0.1868 -0.4814 0.037 Uiso 1 1 calc R . . . .
C145 C 0.0855(4) -0.0876(4) -0.4570(2) 0.0299(14) Uani 1 1 d . . . . .
C146 C 0.1470(4) -0.0455(4) -0.4600(2) 0.0278(13) Uani 1 1 d . . . . .
H146 H 0.1592 0.0021 -0.4405 0.033 Uiso 1 1 calc R . . . .
C147 C 0.0396(4) -0.0592(5) -0.4221(3) 0.0382(17) Uani 1 1 d . . . . .
C148 C 0.0932(4) -0.2616(4) -0.5428(3) 0.0332(15) Uani 1 1 d . . . . .
C149 C 0.2150(3) 0.0373(4) -0.5520(2) 0.0257(13) Uani 1 1 d . . . . .
C150 C 0.2086(3) 0.0121(4) -0.6035(2) 0.0275(13) Uani 1 1 d . . . . .
H150 H 0.2338 -0.0347 -0.6085 0.033 Uiso 1 1 calc R . . . .
C151 C 0.1675(4) 0.0520(4) -0.6470(2) 0.0294(14) Uani 1 1 d . . . . .
C152 C 0.1307(4) 0.1211(4) -0.6416(3) 0.0307(14) Uani 1 1 d . . . . .
H152 H 0.1026 0.1492 -0.6717 0.037 Uiso 1 1 calc R . . . .
C153 C 0.1358(4) 0.1483(4) -0.5917(3) 0.0290(14) Uani 1 1 d . . . . .
C154 C 0.1762(4) 0.1077(4) -0.5481(3) 0.0271(14) Uani 1 1 d . . . . .
H154 H 0.1781 0.1275 -0.5142 0.032 Uiso 1 1 calc R . . . .
C155 C 0.0980(4) 0.2228(4) -0.5835(3) 0.0365(16) Uani 1 1 d . . . . .
C156 C 0.1651(4) 0.0200(4) -0.7001(2) 0.0363(15) Uani 1 1 d . . . . .
C157 C 0.3282(3) -0.0622(4) -0.5104(2) 0.0258(13) Uani 1 1 d . . . . .
C158 C 0.3538(4) -0.1335(4) -0.4850(2) 0.0269(13) Uani 1 1 d . . . . .
H158 H 0.3251 -0.1588 -0.4653 0.032 Uiso 1 1 calc R . . . .
C159 C 0.4193(4) -0.1685(4) -0.4875(2) 0.0289(14) Uani 1 1 d . . . . .
C160 C 0.4636(4) -0.1338(4) -0.5154(2) 0.0281(14) Uani 1 1 d . . . . .
H160 H 0.5088 -0.1576 -0.5170 0.034 Uiso 1 1 calc R . . . .
C161 C 0.4397(4) -0.0634(4) -0.5410(2) 0.0304(14) Uani 1 1 d . . . . .
C162 C 0.3752(4) -0.0284(4) -0.5375(2) 0.0286(14) Uani 1 1 d . . . . .
H162 H 0.3617 0.0212 -0.5543 0.034 Uiso 1 1 calc R . . . .
C163 C 0.4865(5) -0.0235(6) -0.5697(4) 0.058(2) Uani 1 1 d . U . . .
C164 C 0.4424(4) -0.2440(5) -0.4592(3) 0.0368(16) Uani 1 1 d . . . . .
C165 C 0.2975(4) 0.0381(4) -0.4486(2) 0.0278(13) Uani 1 1 d . . . . .
C166 C 0.3288(4) 0.1122(4) -0.4524(2) 0.0322(15) Uani 1 1 d . . . . .
H166 H 0.3203 0.1359 -0.4861 0.039 Uiso 1 1 calc R . . . .
C167 C 0.3714(4) 0.1521(4) -0.4093(3) 0.0384(17) Uani 1 1 d . . . . .
C168 C 0.3871(4) 0.1190(5) -0.3600(3) 0.0408(17) Uani 1 1 d . . . . .
H168 H 0.4175 0.1461 -0.3303 0.049 Uiso 1 1 calc R . . . .
C169 C 0.3581(4) 0.0463(4) -0.3543(2) 0.0344(15) Uani 1 1 d . . . . .
C170 C 0.3139(4) 0.0070(4) -0.3979(2) 0.0306(14) Uani 1 1 d . . . . .
H170 H 0.2941 -0.0431 -0.3930 0.037 Uiso 1 1 calc R . . . .
C171 C 0.3741(6) 0.0079(7) -0.3022(3) 0.069(2) Uani 1 1 d . U . . .
C172 C 0.3997(6) 0.2313(6) -0.4162(4) 0.073(2) Uani 1 1 d . U . . .
B2 B 0.2580(4) -0.0146(4) -0.5004(3) 0.0267(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.994(6) . ?
Fe1 C2 2.003(6) . ?
N1 C1 1.351(8) . ?
N1 C5 1.389(9) . ?
N1 C11 1.449(8) . ?
N2 C1 1.357(8) . ?
N2 C10 1.391(8) . ?
N2 C21 1.448(7) . ?
N3 C2 1.352(8) . ?
N3 C31 1.400(8) . ?
N3 C37 1.437(8) . ?
N4 C2 1.360(7) . ?
N4 C36 1.386(8) . ?
N4 C47 1.438(9) . ?
C5 C6 1.490(8) . ?
C5 C10 1.345(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.492(9) . ?
C11 C12 1.407(10) . ?
C11 C16 1.392(10) . ?
C12 C13 1.389(11) . ?
C12 C19 1.511(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(10) . ?
C16 C17 1.482(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.515(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.496(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.382(9) . ?
C21 C26 1.374(9) . ?
C22 C23 1.418(10) . ?
C22 C29 1.492(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.320(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(9) . ?
C26 C27 1.528(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.491(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.534(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.488(9) . ?
C31 C36 1.341(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.533(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.488(9) . ?
C37 C38 1.390(10) . ?
C37 C42 1.406(10) . ?
C38 C39 1.375(10) . ?
C38 C45 1.504(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(10) . ?
C42 C43 1.480(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.505(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.349(12) . ?
C47 C52 1.419(13) . ?
C48 C49 1.420(13) . ?
C48 C55 1.498(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.356(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.404(13) . ?
C52 C53 1.472(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.545(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Fe2 C3 1.985(7) . ?
Fe2 C4 2.001(7) . ?
N5 C3 1.363(8) . ?
N5 C57 1.402(8) . ?
N5 C63 1.450(8) . ?
N6 C3 1.367(8) . ?
N6 C62 1.385(9) . ?
N6 C73 1.453(8) . ?
N7 C4 1.357(8) . ?
N7 C83 1.389(8) . ?
N7 C89 1.450(8) . ?
N8 C4 1.356(8) . ?
N8 C88 1.384(8) . ?
N8 C99 1.450(8) . ?
C57 C58 1.481(9) . ?
C57 C62 1.342(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.522(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.513(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.550(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.479(9) . ?
C63 C64 1.396(10) . ?
C63 C68 1.370(11) . ?
C64 C65 1.415(12) . ?
C64 C71 1.489(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.348(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(15) . ?
C67 H67 0.9500 . ?
C67 C68 1.402(11) . ?
C68 C69 1.513(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.509(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.524(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.391(10) . ?
C73 C78 1.373(10) . ?
C74 C75 1.388(10) . ?
C74 C81 1.492(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.402(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(10) . ?
C78 C79 1.498(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.526(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.501(17) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.482(9) . ?
C83 C88 1.338(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.528(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.527(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.519(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.476(9) . ?
C89 C90 1.378(10) . ?
C89 C94 1.374(10) . ?
C90 C91 1.400(10) . ?
C90 C97 1.519(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.359(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.397(10) . ?
C94 C95 1.520(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.486(12) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.481(13) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.394(11) . ?
C99 C104 1.394(11) . ?
C100 C101 1.395(10) . ?
C100 C107 1.518(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.393(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(14) . ?
C103 H103 0.9500 . ?
C103 C104 1.401(11) . ?
C104 C105 1.520(13) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.483(14) . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
C107 C108 1.459(13) . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
F1 C116 1.322(8) . ?
F2 C116 1.359(9) . ?
F3 C116 1.296(9) . ?
F4 C115 1.337(8) . ?
F5 C115 1.307(9) . ?
F6 C115 1.318(9) . ?
F7 C124 1.337(8) . ?
F8 C124 1.333(9) . ?
F9 C124 1.316(8) . ?
F10 C123 1.292(9) . ?
F11 C123 1.321(9) . ?
F12 C123 1.304(9) . ?
F13 C132 1.309(9) . ?
F14 C132 1.358(9) . ?
F15 C132 1.321(10) . ?
F16 C131 1.335(8) . ?
F17 C131 1.337(8) . ?
F18 C131 1.340(8) . ?
F19 C140 1.327(8) . ?
F20 C140 1.330(8) . ?
F21 C140 1.358(7) . ?
F22 C139 1.341(9) . ?
F23 C139 1.314(9) . ?
F24 C139 1.298(9) . ?
C109 C110 1.408(8) . ?
C109 C114 1.392(9) . ?
C109 B1 1.638(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.390(9) . ?
C111 C112 1.374(10) . ?
C111 C116 1.497(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(9) . ?
C113 C114 1.371(9) . ?
C113 C115 1.493(9) . ?
C114 H114 0.9500 . ?
C117 C118 1.387(9) . ?
C117 C122 1.405(8) . ?
C117 B1 1.627(9) . ?
C118 H118 0.9500 . ?
C118 C119 1.391(9) . ?
C119 C120 1.383(9) . ?
C119 C124 1.504(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.403(10) . ?
C121 C122 1.369(9) . ?
C121 C123 1.497(9) . ?
C122 H122 0.9500 . ?
C125 C126 1.394(9) . ?
C125 C130 1.399(9) . ?
C125 B1 1.632(10) . ?
C126 H126 0.9500 . ?
C126 C127 1.391(9) . ?
C127 C128 1.383(9) . ?
C127 C132 1.484(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.392(9) . ?
C129 C130 1.374(9) . ?
C129 C131 1.487(10) . ?
C130 H130 0.9500 . ?
C133 C134 1.390(9) . ?
C133 C138 1.416(9) . ?
C133 B1 1.630(10) . ?
C134 H134 0.9500 . ?
C134 C135 1.390(9) . ?
C135 C136 1.370(9) . ?
C135 C140 1.483(9) . ?
C136 H136 0.9500 . ?
C136 C137 1.389(9) . ?
C137 C138 1.383(9) . ?
C137 C139 1.494(9) . ?
C138 H138 0.9500 . ?
F25 C147 1.290(9) . ?
F26 C147 1.323(9) . ?
F27 C147 1.306(9) . ?
F28 C148 1.334(8) . ?
F29 C148 1.339(7) . ?
F30 C148 1.344(8) . ?
F31 C155 1.312(9) . ?
F32 C155 1.341(8) . ?
F33 C155 1.324(9) . ?
F34 C156 1.325(8) . ?
F35 C156 1.333(8) . ?
F36 C156 1.329(8) . ?
F37 C163 1.235(10) . ?
F38 C163 1.268(11) . ?
F39 C163 1.361(12) . ?
F40 C164 1.322(9) . ?
F41 C164 1.367(8) . ?
F42 C164 1.339(8) . ?
F43 C172 1.281(10) . ?
F44 C172 1.186(11) . ?
F45 C172 1.510(15) . ?
F46 C171 1.286(13) . ?
F47 C171 1.264(12) . ?
F48 C171 1.244(12) . ?
C141 C142 1.399(9) . ?
C141 C146 1.401(8) . ?
C141 B2 1.634(9) . ?
C142 H142 0.9500 . ?
C142 C143 1.407(9) . ?
C143 C144 1.397(9) . ?
C143 C148 1.479(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.387(10) . ?
C145 C146 1.379(9) . ?
C145 C147 1.507(9) . ?
C146 H146 0.9500 . ?
C149 C150 1.401(8) . ?
C149 C154 1.414(9) . ?
C149 B2 1.636(9) . ?
C150 H150 0.9500 . ?
C150 C151 1.373(9) . ?
C151 C152 1.386(10) . ?
C151 C156 1.495(9) . ?
C152 H152 0.9500 . ?
C152 C153 1.379(9) . ?
C153 C154 1.375(9) . ?
C153 C155 1.492(10) . ?
C154 H154 0.9500 . ?
C157 C158 1.400(9) . ?
C157 C162 1.406(9) . ?
C157 B2 1.628(9) . ?
C158 H158 0.9500 . ?
C158 C159 1.383(9) . ?
C159 C160 1.388(9) . ?
C159 C164 1.484(10) . ?
C160 H160 0.9500 . ?
C160 C161 1.381(10) . ?
C161 C162 1.373(9) . ?
C161 C163 1.477(10) . ?
C162 H162 0.9500 . ?
C165 C166 1.401(9) . ?
C165 C170 1.394(9) . ?
C165 B2 1.631(9) . ?
C166 H166 0.9500 . ?
C166 C167 1.375(9) . ?
C167 C168 1.375(10) . ?
C167 C172 1.471(11) . ?
C168 H168 0.9500 . ?
C168 C169 1.370(10) . ?
C169 C170 1.389(9) . ?
C169 C171 1.479(10) . ?
C170 H170 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
C1 Fe1 C2 178.7(2) . . ?
C1 N1 C5 112.2(5) . . ?
C1 N1 C11 124.1(5) . . ?
C5 N1 C11 123.3(5) . . ?
C1 N2 C10 111.7(5) . . ?
C1 N2 C21 126.5(5) . . ?
C10 N2 C21 121.7(5) . . ?
C2 N3 C31 111.7(5) . . ?
C2 N3 C37 127.2(5) . . ?
C31 N3 C37 121.1(5) . . ?
C2 N4 C36 112.4(5) . . ?
C2 N4 C47 123.0(5) . . ?
C36 N4 C47 124.4(5) . . ?
N1 C1 Fe1 125.2(5) . . ?
N1 C1 N2 103.4(5) . . ?
N2 C1 Fe1 131.3(4) . . ?
N3 C2 Fe1 130.6(4) . . ?
N3 C2 N4 103.2(5) . . ?
N4 C2 Fe1 126.2(4) . . ?
N1 C5 C6 128.5(6) . . ?
C10 C5 N1 106.2(5) . . ?
C10 C5 C6 125.3(6) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 108.8(6) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.7(6) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.2(6) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 C8 107.8(6) . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
N2 C10 C9 128.0(6) . . ?
C5 C10 N2 106.4(6) . . ?
C5 C10 C9 125.6(6) . . ?
C12 C11 N1 118.2(6) . . ?
C16 C11 N1 118.1(6) . . ?
C16 C11 C12 123.7(6) . . ?
C11 C12 C19 123.5(7) . . ?
C13 C12 C11 115.6(7) . . ?
C13 C12 C19 120.9(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(9) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(8) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(8) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C17 122.4(6) . . ?
C15 C16 C11 116.9(7) . . ?
C15 C16 C17 120.7(7) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C16 C17 C18 113.8(7) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.1 . . ?
C12 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C12 112.4(7) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 117.8(6) . . ?
C26 C21 N2 118.2(6) . . ?
C26 C21 C22 123.8(6) . . ?
C21 C22 C23 115.2(7) . . ?
C21 C22 C29 123.8(6) . . ?
C23 C22 C29 120.9(6) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(7) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C27 119.8(6) . . ?
C25 C26 C21 118.0(6) . . ?
C25 C26 C27 122.2(6) . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 116.9(6) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 108.8 . . ?
C22 C29 H29B 108.8 . . ?
C22 C29 C30 113.7(7) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 128.4(6) . . ?
C36 C31 N3 106.5(6) . . ?
C36 C31 C32 125.0(6) . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C31 C32 C33 108.5(6) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.7(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 112.8(6) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 C34 108.0(6) . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
N4 C36 C35 128.0(6) . . ?
C31 C36 N4 106.1(5) . . ?
C31 C36 C35 125.9(6) . . ?
C38 C37 N3 118.5(6) . . ?
C38 C37 C42 123.0(6) . . ?
C42 C37 N3 118.4(6) . . ?
C37 C38 C45 121.3(6) . . ?
C39 C38 C37 117.9(7) . . ?
C39 C38 C45 120.8(7) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(8) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(7) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(8) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C43 123.4(6) . . ?
C41 C42 C37 116.7(7) . . ?
C41 C42 C43 119.9(7) . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(7) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.1 . . ?
C38 C45 H45B 109.1 . . ?
C38 C45 C46 112.3(7) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 119.2(7) . . ?
C48 C47 C52 124.2(8) . . ?
C52 C47 N4 116.6(7) . . ?
C47 C48 C49 118.9(10) . . ?
C47 C48 C55 122.5(8) . . ?
C49 C48 C55 118.5(9) . . ?
C48 C49 H49 121.5 . . ?
C50 C49 C48 117.0(11) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 H50 117.3 . . ?
C49 C50 C51 125.5(11) . . ?
C51 C50 H50 117.3 . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.8(10) . . ?
C52 C51 H51 121.1 . . ?
C47 C52 C53 124.1(8) . . ?
C51 C52 C47 116.6(10) . . ?
C51 C52 C53 119.3(9) . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C52 C53 C54 114.5(8) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.4 . . ?
C48 C55 H55B 109.4 . . ?
C48 C55 C56 111.2(8) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C3 Fe2 C4 178.1(3) . . ?
C3 N5 C57 111.8(5) . . ?
C3 N5 C63 123.0(5) . . ?
C57 N5 C63 125.2(5) . . ?
C3 N6 C62 111.9(5) . . ?
C3 N6 C73 125.4(5) . . ?
C62 N6 C73 122.7(5) . . ?
C4 N7 C83 111.6(5) . . ?
C4 N7 C89 126.5(5) . . ?
C83 N7 C89 121.8(5) . . ?
C4 N8 C88 112.0(5) . . ?
C4 N8 C99 123.5(5) . . ?
C88 N8 C99 124.5(5) . . ?
N5 C3 Fe2 124.8(5) . . ?
N6 C3 Fe2 132.1(5) . . ?
N6 C3 N5 103.1(5) . . ?
N7 C4 Fe2 130.8(5) . . ?
N7 C4 N8 103.3(5) . . ?
N8 C4 Fe2 126.0(4) . . ?
N5 C57 C58 127.3(6) . . ?
C62 C57 N5 106.1(6) . . ?
C62 C57 C58 126.6(6) . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
C57 C58 C59 107.0(6) . . ?
H58A C58 H58B 108.6 . . ?
C59 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 113.0(6) . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C59 C60 C61 111.9(6) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 C60 108.1(6) . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
N6 C62 C61 127.8(6) . . ?
C57 C62 N6 107.2(6) . . ?
C57 C62 C61 125.1(6) . . ?
C64 C63 N5 117.6(6) . . ?
C68 C63 N5 118.3(6) . . ?
C68 C63 C64 124.1(7) . . ?
C63 C64 C65 115.8(8) . . ?
C63 C64 C71 123.7(7) . . ?
C65 C64 C71 120.5(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.7(8) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.3(8) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(10) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 117.4(8) . . ?
C63 C68 C69 122.6(7) . . ?
C67 C68 C69 119.9(8) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.7(8) . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71A 109.0 . . ?
C64 C71 H71B 108.9 . . ?
C64 C71 C72 113.1(9) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N6 117.4(6) . . ?
C78 C73 N6 118.0(6) . . ?
C78 C73 C74 124.6(6) . . ?
C73 C74 C81 123.6(7) . . ?
C75 C74 C73 115.8(7) . . ?
C75 C74 C81 120.6(7) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 C74 122.1(8) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0(7) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.5(7) . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C77 117.9(7) . . ?
C73 C78 C79 123.7(6) . . ?
C77 C78 C79 118.3(7) . . ?
C78 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
C78 C79 C80 112.1(6) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C81 H81A 108.9 . . ?
C74 C81 H81B 108.9 . . ?
C74 C81 C82 113.5(9) . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 H81A 108.9 . . ?
C82 C81 H81B 108.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N7 C83 C84 127.9(6) . . ?
C88 C83 N7 106.6(5) . . ?
C88 C83 C84 125.5(6) . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
C83 C84 C85 108.5(6) . . ?
H84A C84 H84B 108.4 . . ?
C85 C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
C84 C85 H85A 109.0 . . ?
C84 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 C84 112.8(6) . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 C85 113.1(6) . . ?
C87 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
C86 C87 H87A 110.1 . . ?
C86 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 C86 108.1(6) . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
N8 C88 C87 127.4(6) . . ?
C83 C88 N8 106.5(6) . . ?
C83 C88 C87 126.1(6) . . ?
C90 C89 N7 118.6(6) . . ?
C94 C89 N7 118.2(6) . . ?
C94 C89 C90 123.1(6) . . ?
C89 C90 C91 118.2(7) . . ?
C89 C90 C97 123.5(6) . . ?
C91 C90 C97 118.2(7) . . ?
C90 C91 H91 120.4 . . ?
C92 C91 C90 119.1(7) . . ?
C92 C91 H91 120.4 . . ?
C91 C92 H92 118.8 . . ?
C91 C92 C93 122.5(7) . . ?
C93 C92 H92 118.8 . . ?
C92 C93 H93 120.6 . . ?
C92 C93 C94 118.8(8) . . ?
C94 C93 H93 120.6 . . ?
C89 C94 C93 118.1(7) . . ?
C89 C94 C95 120.3(6) . . ?
C93 C94 C95 121.6(7) . . ?
C94 C95 H95A 108.4 . . ?
C94 C95 H95B 108.4 . . ?
H95A C95 H95B 107.4 . . ?
C96 C95 C94 115.7(8) . . ?
C96 C95 H95A 108.4 . . ?
C96 C95 H95B 108.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 H97A 109.2 . . ?
C90 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C98 C97 C90 112.1(8) . . ?
C98 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N8 117.5(6) . . ?
C104 C99 N8 118.1(7) . . ?
C104 C99 C100 124.3(7) . . ?
C99 C100 C107 120.9(6) . . ?
C101 C100 C99 116.7(8) . . ?
C101 C100 C107 122.3(8) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.4(8) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 119.3 . . ?
C103 C102 C101 121.4(7) . . ?
C103 C102 H102 119.3 . . ?
C102 C103 H103 119.9 . . ?
C102 C103 C104 120.2(8) . . ?
C104 C103 H103 119.9 . . ?
C99 C104 C103 116.9(8) . . ?
C99 C104 C105 122.5(7) . . ?
C103 C104 C105 120.5(8) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 108.1 . . ?
C106 C105 C104 110.8(9) . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C100 C107 H10F 108.2 . . ?
C100 C107 H10G 108.3 . . ?
H10F C107 H10G 107.4 . . ?
C108 C107 C100 116.2(7) . . ?
C108 C107 H10F 108.2 . . ?
C108 C107 H10G 108.3 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10I 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C110 C109 B1 120.9(6) . . ?
C114 C109 C110 115.2(6) . . ?
C114 C109 B1 123.6(5) . . ?
C109 C110 H110 119.3 . . ?
C111 C110 C109 121.4(6) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 C116 118.2(6) . . ?
C112 C111 C110 121.7(6) . . ?
C112 C111 C116 120.1(6) . . ?
C111 C112 H112 121.1 . . ?
C111 C112 C113 117.8(6) . . ?
C113 C112 H112 121.1 . . ?
C112 C113 C115 121.5(6) . . ?
C114 C113 C112 120.3(6) . . ?
C114 C113 C115 118.1(6) . . ?
C109 C114 H114 118.2 . . ?
C113 C114 C109 123.6(6) . . ?
C113 C114 H114 118.2 . . ?
F4 C115 C113 113.4(6) . . ?
F5 C115 F4 104.5(6) . . ?
F5 C115 F6 106.0(7) . . ?
F5 C115 C113 113.4(6) . . ?
F6 C115 F4 107.2(6) . . ?
F6 C115 C113 111.8(6) . . ?
F1 C116 F2 103.3(6) . . ?
F1 C116 C111 113.9(6) . . ?
F2 C116 C111 111.4(6) . . ?
F3 C116 F1 110.1(7) . . ?
F3 C116 F2 103.2(7) . . ?
F3 C116 C111 113.8(6) . . ?
C118 C117 C122 114.9(6) . . ?
C118 C117 B1 121.3(5) . . ?
C122 C117 B1 123.6(5) . . ?
C117 C118 H118 118.6 . . ?
C117 C118 C119 122.7(6) . . ?
C119 C118 H118 118.6 . . ?
C118 C119 C124 118.4(6) . . ?
C120 C119 C118 121.0(6) . . ?
C120 C119 C124 120.6(6) . . ?
C119 C120 H120 121.3 . . ?
C119 C120 C121 117.4(6) . . ?
C121 C120 H120 121.3 . . ?
C120 C121 C123 119.5(6) . . ?
C122 C121 C120 120.4(6) . . ?
C122 C121 C123 120.2(6) . . ?
C117 C122 H122 118.2 . . ?
C121 C122 C117 123.5(6) . . ?
C121 C122 H122 118.2 . . ?
F10 C123 F11 105.2(7) . . ?
F10 C123 F12 108.3(7) . . ?
F10 C123 C121 113.6(6) . . ?
F11 C123 C121 111.5(6) . . ?
F12 C123 F11 104.5(7) . . ?
F12 C123 C121 113.0(6) . . ?
F7 C124 C119 110.3(6) . . ?
F8 C124 F7 106.0(6) . . ?
F8 C124 C119 112.7(6) . . ?
F9 C124 F7 107.5(6) . . ?
F9 C124 F8 106.2(6) . . ?
F9 C124 C119 113.7(6) . . ?
C126 C125 C130 115.5(6) . . ?
C126 C125 B1 122.1(6) . . ?
C130 C125 B1 121.8(6) . . ?
C125 C126 H126 118.9 . . ?
C127 C126 C125 122.2(6) . . ?
C127 C126 H126 118.9 . . ?
C126 C127 C132 120.0(6) . . ?
C128 C127 C126 120.9(6) . . ?
C128 C127 C132 119.1(6) . . ?
C127 C128 H128 121.1 . . ?
C127 C128 C129 117.9(6) . . ?
C129 C128 H128 121.1 . . ?
C128 C129 C131 119.2(6) . . ?
C130 C129 C128 120.6(6) . . ?
C130 C129 C131 119.9(6) . . ?
C125 C130 H130 118.6 . . ?
C129 C130 C125 122.9(6) . . ?
C129 C130 H130 118.6 . . ?
F16 C131 F17 106.1(6) . . ?
F16 C131 F18 107.1(6) . . ?
F16 C131 C129 112.8(5) . . ?
F17 C131 F18 105.6(5) . . ?
F17 C131 C129 112.5(6) . . ?
F18 C131 C129 112.3(6) . . ?
F13 C132 F14 105.6(7) . . ?
F13 C132 F15 108.8(7) . . ?
F13 C132 C127 114.7(6) . . ?
F14 C132 C127 111.7(7) . . ?
F15 C132 F14 101.6(6) . . ?
F15 C132 C127 113.4(7) . . ?
C134 C133 C138 115.0(6) . . ?
C134 C133 B1 123.5(5) . . ?
C138 C133 B1 121.1(5) . . ?
C133 C134 H134 118.4 . . ?
C135 C134 C133 123.3(6) . . ?
C135 C134 H134 118.4 . . ?
C134 C135 C140 118.5(5) . . ?
C136 C135 C134 120.0(6) . . ?
C136 C135 C140 121.5(6) . . ?
C135 C136 H136 120.3 . . ?
C135 C136 C137 119.3(6) . . ?
C137 C136 H136 120.3 . . ?
C136 C137 C139 120.1(6) . . ?
C138 C137 C136 120.2(6) . . ?
C138 C137 C139 119.7(6) . . ?
C133 C138 H138 118.9 . . ?
C137 C138 C133 122.2(6) . . ?
C137 C138 H138 118.9 . . ?
F22 C139 C137 112.3(6) . . ?
F23 C139 F22 104.6(7) . . ?
F23 C139 C137 114.1(6) . . ?
F24 C139 F22 104.7(7) . . ?
F24 C139 F23 108.1(7) . . ?
F24 C139 C137 112.3(7) . . ?
F19 C140 F20 106.4(6) . . ?
F19 C140 F21 104.6(6) . . ?
F19 C140 C135 112.7(5) . . ?
F20 C140 F21 107.0(5) . . ?
F20 C140 C135 112.8(6) . . ?
F21 C140 C135 112.8(5) . . ?
C117 B1 C109 112.5(5) . . ?
C117 B1 C125 113.7(5) . . ?
C117 B1 C133 104.0(5) . . ?
C125 B1 C109 102.4(5) . . ?
C133 B1 C109 110.8(5) . . ?
C133 B1 C125 113.5(5) . . ?
C142 C141 C146 116.5(6) . . ?
C142 C141 B2 122.0(5) . . ?
C146 C141 B2 121.1(5) . . ?
C141 C142 H142 119.3 . . ?
C141 C142 C143 121.5(6) . . ?
C143 C142 H142 119.3 . . ?
C142 C143 C148 118.6(6) . . ?
C144 C143 C142 120.9(6) . . ?
C144 C143 C148 120.5(6) . . ?
C143 C144 H144 121.4 . . ?
C145 C144 C143 117.2(6) . . ?
C145 C144 H144 121.4 . . ?
C144 C145 C147 117.7(6) . . ?
C146 C145 C144 122.1(6) . . ?
C146 C145 C147 120.2(6) . . ?
C141 C146 H146 119.1 . . ?
C145 C146 C141 121.9(6) . . ?
C145 C146 H146 119.1 . . ?
F25 C147 F26 105.9(7) . . ?
F25 C147 F27 108.0(7) . . ?
F25 C147 C145 112.7(6) . . ?
F26 C147 C145 112.2(6) . . ?
F27 C147 F26 104.8(7) . . ?
F27 C147 C145 112.9(6) . . ?
F28 C148 F29 106.7(5) . . ?
F28 C148 F30 105.4(6) . . ?
F28 C148 C143 113.4(5) . . ?
F29 C148 F30 106.6(5) . . ?
F29 C148 C143 112.8(6) . . ?
F30 C148 C143 111.5(6) . . ?
C150 C149 C154 114.9(6) . . ?
C150 C149 B2 122.6(6) . . ?
C154 C149 B2 122.3(5) . . ?
C149 C150 H150 118.6 . . ?
C151 C150 C149 122.9(6) . . ?
C151 C150 H150 118.6 . . ?
C150 C151 C152 120.5(6) . . ?
C150 C151 C156 118.3(6) . . ?
C152 C151 C156 121.1(6) . . ?
C151 C152 H152 120.8 . . ?
C153 C152 C151 118.5(6) . . ?
C153 C152 H152 120.8 . . ?
C152 C153 C154 120.9(6) . . ?
C152 C153 C155 120.8(6) . . ?
C154 C153 C155 118.3(6) . . ?
C149 C154 H154 118.9 . . ?
C153 C154 C149 122.3(6) . . ?
C153 C154 H154 118.9 . . ?
F31 C155 F32 107.2(6) . . ?
F31 C155 F33 105.9(7) . . ?
F31 C155 C153 113.5(6) . . ?
F32 C155 C153 113.0(6) . . ?
F33 C155 F32 105.0(6) . . ?
F33 C155 C153 111.6(6) . . ?
F34 C156 F35 105.7(6) . . ?
F34 C156 F36 106.3(6) . . ?
F34 C156 C151 112.4(6) . . ?
F35 C156 C151 111.7(6) . . ?
F36 C156 F35 106.7(6) . . ?
F36 C156 C151 113.5(6) . . ?
C158 C157 C162 114.6(6) . . ?
C158 C157 B2 122.3(5) . . ?
C162 C157 B2 122.2(6) . . ?
C157 C158 H158 118.8 . . ?
C159 C158 C157 122.5(6) . . ?
C159 C158 H158 118.8 . . ?
C158 C159 C160 121.1(6) . . ?
C158 C159 C164 118.9(6) . . ?
C160 C159 C164 120.0(6) . . ?
C159 C160 H160 121.1 . . ?
C161 C160 C159 117.7(6) . . ?
C161 C160 H160 121.1 . . ?
C160 C161 C163 119.2(7) . . ?
C162 C161 C160 120.8(6) . . ?
C162 C161 C163 120.0(7) . . ?
C157 C162 H162 118.4 . . ?
C161 C162 C157 123.3(6) . . ?
C161 C162 H162 118.4 . . ?
F37 C163 F38 112.0(9) . . ?
F37 C163 F39 100.4(8) . . ?
F37 C163 C161 116.7(8) . . ?
F38 C163 F39 97.9(8) . . ?
F38 C163 C161 116.4(7) . . ?
F39 C163 C161 110.5(8) . . ?
F40 C164 F41 105.8(5) . . ?
F40 C164 F42 106.6(7) . . ?
F40 C164 C159 113.9(6) . . ?
F41 C164 C159 111.7(6) . . ?
F42 C164 F41 104.9(6) . . ?
F42 C164 C159 113.3(6) . . ?
C166 C165 B2 122.0(5) . . ?
C170 C165 C166 115.0(6) . . ?
C170 C165 B2 122.1(6) . . ?
C165 C166 H166 118.7 . . ?
C167 C166 C165 122.6(6) . . ?
C167 C166 H166 118.7 . . ?
C166 C167 C168 120.7(7) . . ?
C166 C167 C172 119.3(7) . . ?
C168 C167 C172 120.0(7) . . ?
C167 C168 H168 120.6 . . ?
C169 C168 C167 118.8(7) . . ?
C169 C168 H168 120.6 . . ?
C168 C169 C170 120.2(6) . . ?
C168 C169 C171 120.8(7) . . ?
C170 C169 C171 119.0(8) . . ?
C165 C170 H170 118.6 . . ?
C169 C170 C165 122.7(7) . . ?
C169 C170 H170 118.6 . . ?
F46 C171 C169 114.7(10) . . ?
F47 C171 F46 99.7(8) . . ?
F47 C171 C169 115.3(8) . . ?
F48 C171 F46 108.2(10) . . ?
F48 C171 F47 103.0(11) . . ?
F48 C171 C169 114.3(7) . . ?
F43 C172 F45 90.6(8) . . ?
F43 C172 C167 118.5(7) . . ?
F44 C172 F43 120.0(10) . . ?
F44 C172 F45 88.6(9) . . ?
F44 C172 C167 119.6(8) . . ?
C167 C172 F45 104.8(9) . . ?
C141 B2 C149 102.9(5) . . ?
C157 B2 C141 114.7(5) . . ?
C157 B2 C149 111.3(5) . . ?
C157 B2 C165 102.0(5) . . ?
C165 B2 C141 112.1(5) . . ?
C165 B2 C149 114.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 C7 169.1(7) . . . . ?
N1 C5 C10 N2 -1.7(7) . . . . ?
N1 C5 C10 C9 -179.4(6) . . . . ?
N1 C11 C12 C13 -176.0(7) . . . . ?
N1 C11 C12 C19 3.4(11) . . . . ?
N1 C11 C16 C15 176.3(7) . . . . ?
N1 C11 C16 C17 -4.5(10) . . . . ?
N2 C21 C22 C23 -173.2(6) . . . . ?
N2 C21 C22 C29 5.1(10) . . . . ?
N2 C21 C26 C25 173.5(6) . . . . ?
N2 C21 C26 C27 -8.2(10) . . . . ?
N3 C31 C32 C33 -161.0(6) . . . . ?
N3 C31 C36 N4 0.7(7) . . . . ?
N3 C31 C36 C35 179.7(6) . . . . ?
N3 C37 C38 C39 174.0(7) . . . . ?
N3 C37 C38 C45 -8.2(10) . . . . ?
N3 C37 C42 C41 -173.5(7) . . . . ?
N3 C37 C42 C43 4.9(10) . . . . ?
N4 C47 C48 C49 -178.6(7) . . . . ?
N4 C47 C48 C55 -1.1(11) . . . . ?
N4 C47 C52 C51 176.0(7) . . . . ?
N4 C47 C52 C53 -2.0(11) . . . . ?
C1 N1 C5 C6 -179.4(6) . . . . ?
C1 N1 C5 C10 1.3(8) . . . . ?
C1 N1 C11 C12 -85.2(8) . . . . ?
C1 N1 C11 C16 96.0(8) . . . . ?
C1 N2 C10 C5 1.5(8) . . . . ?
C1 N2 C10 C9 179.2(7) . . . . ?
C1 N2 C21 C22 -81.8(8) . . . . ?
C1 N2 C21 C26 102.8(8) . . . . ?
C2 N3 C31 C32 176.0(6) . . . . ?
C2 N3 C31 C36 -0.7(7) . . . . ?
C2 N3 C37 C38 106.2(8) . . . . ?
C2 N3 C37 C42 -77.6(9) . . . . ?
C2 N4 C36 C31 -0.5(8) . . . . ?
C2 N4 C36 C35 -179.5(6) . . . . ?
C2 N4 C47 C48 95.5(8) . . . . ?
C2 N4 C47 C52 -84.2(8) . . . . ?
C5 N1 C1 Fe1 -179.9(5) . . . . ?
C5 N1 C1 N2 -0.4(7) . . . . ?
C5 N1 C11 C12 102.7(8) . . . . ?
C5 N1 C11 C16 -76.1(8) . . . . ?
C5 C6 C7 C8 39.7(8) . . . . ?
C6 C5 C10 N2 179.0(6) . . . . ?
C6 C5 C10 C9 1.3(11) . . . . ?
C6 C7 C8 C9 -60.8(8) . . . . ?
C7 C8 C9 C10 45.8(8) . . . . ?
C8 C9 C10 N2 164.7(6) . . . . ?
C8 C9 C10 C5 -18.1(10) . . . . ?
C10 N2 C1 Fe1 178.8(5) . . . . ?
C10 N2 C1 N1 -0.7(7) . . . . ?
C10 N2 C21 C22 102.3(7) . . . . ?
C10 N2 C21 C26 -73.2(8) . . . . ?
C10 C5 C6 C7 -11.7(10) . . . . ?
C11 N1 C1 Fe1 7.2(9) . . . . ?
C11 N1 C1 N2 -173.3(6) . . . . ?
C11 N1 C5 C6 -6.4(11) . . . . ?
C11 N1 C5 C10 174.3(6) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C11 C12 C19 C20 -88.9(10) . . . . ?
C11 C16 C17 C18 -97.8(9) . . . . ?
C12 C11 C16 C15 -2.4(11) . . . . ?
C12 C11 C16 C17 176.8(7) . . . . ?
C12 C13 C14 C15 0.8(17) . . . . ?
C13 C12 C19 C20 90.4(11) . . . . ?
C13 C14 C15 C16 -0.4(16) . . . . ?
C14 C15 C16 C11 1.1(13) . . . . ?
C14 C15 C16 C17 -178.1(9) . . . . ?
C15 C16 C17 C18 81.4(10) . . . . ?
C16 C11 C12 C13 2.7(12) . . . . ?
C16 C11 C12 C19 -177.9(7) . . . . ?
C19 C12 C13 C14 178.8(9) . . . . ?
C21 N2 C1 Fe1 2.5(10) . . . . ?
C21 N2 C1 N1 -177.0(6) . . . . ?
C21 N2 C10 C5 178.0(5) . . . . ?
C21 N2 C10 C9 -4.3(10) . . . . ?
C21 C22 C23 C24 -1.5(11) . . . . ?
C21 C22 C29 C30 -84.0(9) . . . . ?
C21 C26 C27 C28 -169.3(8) . . . . ?
C22 C21 C26 C25 -1.7(10) . . . . ?
C22 C21 C26 C27 176.6(7) . . . . ?
C22 C23 C24 C25 0.6(13) . . . . ?
C23 C22 C29 C30 94.2(9) . . . . ?
C23 C24 C25 C26 -0.2(12) . . . . ?
C24 C25 C26 C21 0.6(11) . . . . ?
C24 C25 C26 C27 -177.6(7) . . . . ?
C25 C26 C27 C28 8.8(12) . . . . ?
C26 C21 C22 C23 2.1(10) . . . . ?
C26 C21 C22 C29 -179.7(7) . . . . ?
C29 C22 C23 C24 -179.8(8) . . . . ?
C31 N3 C2 Fe1 180.0(5) . . . . ?
C31 N3 C2 N4 0.4(7) . . . . ?
C31 N3 C37 C38 -76.2(8) . . . . ?
C31 N3 C37 C42 100.0(7) . . . . ?
C31 C32 C33 C34 -46.1(8) . . . . ?
C32 C31 C36 N4 -176.1(6) . . . . ?
C32 C31 C36 C35 2.9(11) . . . . ?
C32 C33 C34 C35 63.6(8) . . . . ?
C33 C34 C35 C36 -42.1(8) . . . . ?
C34 C35 C36 N4 -170.5(6) . . . . ?
C34 C35 C36 C31 10.7(10) . . . . ?
C36 N4 C2 Fe1 -179.6(5) . . . . ?
C36 N4 C2 N3 0.0(7) . . . . ?
C36 N4 C47 C48 -79.8(9) . . . . ?
C36 N4 C47 C52 100.5(8) . . . . ?
C36 C31 C32 C33 15.2(9) . . . . ?
C37 N3 C2 Fe1 -2.2(10) . . . . ?
C37 N3 C2 N4 178.3(6) . . . . ?
C37 N3 C31 C32 -2.0(10) . . . . ?
C37 N3 C31 C36 -178.7(6) . . . . ?
C37 C38 C39 C40 -0.7(12) . . . . ?
C37 C38 C45 C46 -83.3(9) . . . . ?
C37 C42 C43 C44 -83.8(9) . . . . ?
C38 C37 C42 C41 2.5(11) . . . . ?
C38 C37 C42 C43 -179.1(7) . . . . ?
C38 C39 C40 C41 2.8(14) . . . . ?
C39 C38 C45 C46 94.5(9) . . . . ?
C39 C40 C41 C42 -2.3(15) . . . . ?
C40 C41 C42 C37 -0.3(13) . . . . ?
C40 C41 C42 C43 -178.8(8) . . . . ?
C41 C42 C43 C44 94.5(9) . . . . ?
C42 C37 C38 C39 -2.0(11) . . . . ?
C42 C37 C38 C45 175.8(7) . . . . ?
C45 C38 C39 C40 -178.5(8) . . . . ?
C47 N4 C2 Fe1 4.6(9) . . . . ?
C47 N4 C2 N3 -175.8(6) . . . . ?
C47 N4 C36 C31 175.3(6) . . . . ?
C47 N4 C36 C35 -3.7(11) . . . . ?
C47 C48 C49 C50 0.4(13) . . . . ?
C47 C48 C55 C56 -90.8(10) . . . . ?
C47 C52 C53 C54 106.0(10) . . . . ?
C48 C47 C52 C51 -3.7(12) . . . . ?
C48 C47 C52 C53 178.3(8) . . . . ?
C48 C49 C50 C51 1.1(16) . . . . ?
C49 C48 C55 C56 86.8(10) . . . . ?
C49 C50 C51 C52 -3.8(16) . . . . ?
C50 C51 C52 C47 4.8(13) . . . . ?
C50 C51 C52 C53 -177.1(9) . . . . ?
C51 C52 C53 C54 -71.9(11) . . . . ?
C52 C47 C48 C49 1.0(12) . . . . ?
C52 C47 C48 C55 178.6(8) . . . . ?
C55 C48 C49 C50 -177.2(9) . . . . ?
N5 C57 C58 C59 164.8(6) . . . . ?
N5 C57 C62 N6 -0.3(7) . . . . ?
N5 C57 C62 C61 179.6(6) . . . . ?
N5 C63 C64 C65 178.8(7) . . . . ?
N5 C63 C64 C71 -0.8(11) . . . . ?
N5 C63 C68 C67 -177.7(7) . . . . ?
N5 C63 C68 C69 3.5(11) . . . . ?
N6 C73 C74 C75 176.8(6) . . . . ?
N6 C73 C74 C81 -1.7(11) . . . . ?
N6 C73 C78 C77 -176.6(6) . . . . ?
N6 C73 C78 C79 7.7(10) . . . . ?
N7 C83 C84 C85 -167.7(7) . . . . ?
N7 C83 C88 N8 -0.6(7) . . . . ?
N7 C83 C88 C87 -178.0(7) . . . . ?
N7 C89 C90 C91 -175.9(6) . . . . ?
N7 C89 C90 C97 2.7(10) . . . . ?
N7 C89 C94 C93 175.2(7) . . . . ?
N7 C89 C94 C95 -4.3(11) . . . . ?
N8 C99 C100 C101 -178.4(7) . . . . ?
N8 C99 C100 C107 4.7(11) . . . . ?
N8 C99 C104 C103 179.3(7) . . . . ?
N8 C99 C104 C105 -2.1(11) . . . . ?
C3 N5 C57 C58 179.8(6) . . . . ?
C3 N5 C57 C62 0.6(7) . . . . ?
C3 N5 C63 C64 81.8(8) . . . . ?
C3 N5 C63 C68 -98.7(8) . . . . ?
C3 N6 C62 C57 -0.1(8) . . . . ?
C3 N6 C62 C61 180.0(7) . . . . ?
C3 N6 C73 C74 83.2(8) . . . . ?
C3 N6 C73 C78 -100.1(8) . . . . ?
C4 N7 C83 C84 -179.6(7) . . . . ?
C4 N7 C83 C88 0.9(8) . . . . ?
C4 N7 C89 C90 -92.0(8) . . . . ?
C4 N7 C89 C94 91.4(8) . . . . ?
C4 N8 C88 C83 0.3(8) . . . . ?
C4 N8 C88 C87 177.6(7) . . . . ?
C4 N8 C99 C100 -86.1(9) . . . . ?
C4 N8 C99 C104 96.3(8) . . . . ?
C57 N5 C3 Fe2 178.5(5) . . . . ?
C57 N5 C3 N6 -0.7(7) . . . . ?
C57 N5 C63 C64 -98.9(8) . . . . ?
C57 N5 C63 C68 80.6(8) . . . . ?
C57 C58 C59 C60 46.3(8) . . . . ?
C58 C57 C62 N6 -179.5(6) . . . . ?
C58 C57 C62 C61 0.3(12) . . . . ?
C58 C59 C60 C61 -63.7(9) . . . . ?
C59 C60 C61 C62 43.1(9) . . . . ?
C60 C61 C62 N6 166.3(7) . . . . ?
C60 C61 C62 C57 -13.5(10) . . . . ?
C62 N6 C3 Fe2 -178.6(5) . . . . ?
C62 N6 C3 N5 0.5(7) . . . . ?
C62 N6 C73 C74 -99.9(8) . . . . ?
C62 N6 C73 C78 76.7(8) . . . . ?
C62 C57 C58 C59 -16.1(10) . . . . ?
C63 N5 C3 Fe2 -2.1(9) . . . . ?
C63 N5 C3 N6 178.7(6) . . . . ?
C63 N5 C57 C58 0.5(10) . . . . ?
C63 N5 C57 C62 -178.8(6) . . . . ?
C63 C64 C65 C66 -0.4(13) . . . . ?
C63 C64 C71 C72 82.5(11) . . . . ?
C63 C68 C69 C70 94.6(10) . . . . ?
C64 C63 C68 C67 1.7(12) . . . . ?
C64 C63 C68 C69 -177.0(8) . . . . ?
C64 C65 C66 C67 0.4(16) . . . . ?
C65 C64 C71 C72 -97.1(10) . . . . ?
C65 C66 C67 C68 0.6(17) . . . . ?
C66 C67 C68 C63 -1.6(14) . . . . ?
C66 C67 C68 C69 177.1(9) . . . . ?
C67 C68 C69 C70 -84.1(10) . . . . ?
C68 C63 C64 C65 -0.7(11) . . . . ?
C68 C63 C64 C71 179.7(8) . . . . ?
C71 C64 C65 C66 179.2(9) . . . . ?
C73 N6 C3 Fe2 -1.4(10) . . . . ?
C73 N6 C3 N5 177.6(6) . . . . ?
C73 N6 C62 C57 -177.4(6) . . . . ?
C73 N6 C62 C61 2.8(11) . . . . ?
C73 C74 C75 C76 -1.8(11) . . . . ?
C73 C74 C81 C82 90.6(11) . . . . ?
C73 C78 C79 C80 81.4(8) . . . . ?
C74 C73 C78 C77 -0.2(10) . . . . ?
C74 C73 C78 C79 -175.9(7) . . . . ?
C74 C75 C76 C77 3.0(12) . . . . ?
C75 C74 C81 C82 -87.9(12) . . . . ?
C75 C76 C77 C78 -2.7(11) . . . . ?
C76 C77 C78 C73 1.4(10) . . . . ?
C76 C77 C78 C79 177.3(7) . . . . ?
C77 C78 C79 C80 -94.3(8) . . . . ?
C78 C73 C74 C75 0.4(11) . . . . ?
C78 C73 C74 C81 -178.1(8) . . . . ?
C81 C74 C75 C76 176.8(8) . . . . ?
C83 N7 C4 Fe2 178.1(5) . . . . ?
C83 N7 C4 N8 -0.7(7) . . . . ?
C83 N7 C89 C90 90.0(8) . . . . ?
C83 N7 C89 C94 -86.7(8) . . . . ?
C83 C84 C85 C86 -41.7(8) . . . . ?
C84 C83 C88 N8 179.8(6) . . . . ?
C84 C83 C88 C87 2.4(12) . . . . ?
C84 C85 C86 C87 61.3(8) . . . . ?
C85 C86 C87 C88 -43.5(8) . . . . ?
C86 C87 C88 N8 -163.4(7) . . . . ?
C86 C87 C88 C83 13.5(10) . . . . ?
C88 N8 C4 Fe2 -178.6(5) . . . . ?
C88 N8 C4 N7 0.2(7) . . . . ?
C88 N8 C99 C100 91.8(9) . . . . ?
C88 N8 C99 C104 -85.8(9) . . . . ?
C88 C83 C84 C85 11.8(10) . . . . ?
C89 N7 C4 Fe2 -0.1(10) . . . . ?
C89 N7 C4 N8 -178.9(6) . . . . ?
C89 N7 C83 C84 -1.2(10) . . . . ?
C89 N7 C83 C88 179.2(6) . . . . ?
C89 C90 C91 C92 -1.2(12) . . . . ?
C89 C90 C97 C98 105.1(9) . . . . ?
C89 C94 C95 C96 173.9(8) . . . . ?
C90 C89 C94 C93 -1.3(12) . . . . ?
C90 C89 C94 C95 179.2(8) . . . . ?
C90 C91 C92 C93 2.5(14) . . . . ?
C91 C90 C97 C98 -76.3(10) . . . . ?
C91 C92 C93 C94 -3.1(14) . . . . ?
C92 C93 C94 C89 2.4(12) . . . . ?
C92 C93 C94 C95 -178.1(8) . . . . ?
C93 C94 C95 C96 -5.6(13) . . . . ?
C94 C89 C90 C91 0.6(11) . . . . ?
C94 C89 C90 C97 179.1(7) . . . . ?
C97 C90 C91 C92 -179.8(8) . . . . ?
C99 N8 C4 Fe2 -0.4(9) . . . . ?
C99 N8 C4 N7 178.4(6) . . . . ?
C99 N8 C88 C83 -177.9(6) . . . . ?
C99 N8 C88 C87 -0.6(11) . . . . ?
C99 C100 C101 C102 0.7(14) . . . . ?
C99 C100 C107 C108 -177.4(10) . . . . ?
C99 C104 C105 C106 -91.1(10) . . . . ?
C100 C99 C104 C103 1.8(12) . . . . ?
C100 C99 C104 C105 -179.5(8) . . . . ?
C100 C101 C102 C103 -1.5(16) . . . . ?
C101 C100 C107 C108 5.8(15) . . . . ?
C101 C102 C103 C104 2.5(15) . . . . ?
C102 C103 C104 C99 -2.6(13) . . . . ?
C102 C103 C104 C105 178.8(9) . . . . ?
C103 C104 C105 C106 87.5(10) . . . . ?
C104 C99 C100 C101 -0.9(13) . . . . ?
C104 C99 C100 C107 -177.8(8) . . . . ?
C107 C100 C101 C102 177.6(10) . . . . ?
C109 C110 C111 C112 -2.0(10) . . . . ?
C109 C110 C111 C116 177.2(6) . . . . ?
C110 C109 C114 C113 1.2(9) . . . . ?
C110 C109 B1 C117 -154.9(6) . . . . ?
C110 C109 B1 C125 82.6(7) . . . . ?
C110 C109 B1 C133 -38.9(8) . . . . ?
C110 C111 C112 C113 2.1(10) . . . . ?
C110 C111 C116 F1 171.0(7) . . . . ?
C110 C111 C116 F2 54.7(9) . . . . ?
C110 C111 C116 F3 -61.6(10) . . . . ?
C111 C112 C113 C114 -0.6(10) . . . . ?
C111 C112 C113 C115 -177.4(6) . . . . ?
C112 C111 C116 F1 -9.8(10) . . . . ?
C112 C111 C116 F2 -126.2(7) . . . . ?
C112 C111 C116 F3 117.6(8) . . . . ?
C112 C113 C114 C109 -1.1(10) . . . . ?
C112 C113 C115 F4 1.5(10) . . . . ?
C112 C113 C115 F5 120.4(7) . . . . ?
C112 C113 C115 F6 -119.8(7) . . . . ?
C114 C109 C110 C111 0.4(9) . . . . ?
C114 C109 B1 C117 30.8(8) . . . . ?
C114 C109 B1 C125 -91.7(7) . . . . ?
C114 C109 B1 C133 146.9(6) . . . . ?
C114 C113 C115 F4 -175.4(6) . . . . ?
C114 C113 C115 F5 -56.5(9) . . . . ?
C114 C113 C115 F6 63.3(9) . . . . ?
C115 C113 C114 C109 175.9(6) . . . . ?
C116 C111 C112 C113 -177.1(7) . . . . ?
C117 C118 C119 C120 -1.5(10) . . . . ?
C117 C118 C119 C124 178.8(6) . . . . ?
C118 C117 C122 C121 -1.0(9) . . . . ?
C118 C117 B1 C109 34.7(8) . . . . ?
C118 C117 B1 C125 150.6(6) . . . . ?
C118 C117 B1 C133 -85.4(7) . . . . ?
C118 C119 C120 C121 0.9(10) . . . . ?
C118 C119 C124 F7 -53.7(8) . . . . ?
C118 C119 C124 F8 64.6(8) . . . . ?
C118 C119 C124 F9 -174.6(6) . . . . ?
C119 C120 C121 C122 -0.4(10) . . . . ?
C119 C120 C121 C123 180.0(6) . . . . ?
C120 C119 C124 F7 126.6(7) . . . . ?
C120 C119 C124 F8 -115.1(7) . . . . ?
C120 C119 C124 F9 5.8(10) . . . . ?
C120 C121 C122 C117 0.5(10) . . . . ?
C120 C121 C123 F10 -10.5(10) . . . . ?
C120 C121 C123 F11 -129.3(7) . . . . ?
C120 C121 C123 F12 113.4(8) . . . . ?
C122 C117 C118 C119 1.5(9) . . . . ?
C122 C117 B1 C109 -149.9(6) . . . . ?
C122 C117 B1 C125 -34.0(8) . . . . ?
C122 C117 B1 C133 90.1(7) . . . . ?
C122 C121 C123 F10 169.8(7) . . . . ?
C122 C121 C123 F11 51.1(9) . . . . ?
C122 C121 C123 F12 -66.3(9) . . . . ?
C123 C121 C122 C117 -179.8(6) . . . . ?
C124 C119 C120 C121 -179.5(6) . . . . ?
C125 C126 C127 C128 -1.1(10) . . . . ?
C125 C126 C127 C132 179.5(7) . . . . ?
C126 C125 C130 C129 -0.3(9) . . . . ?
C126 C125 B1 C109 87.9(7) . . . . ?
C126 C125 B1 C117 -33.8(8) . . . . ?
C126 C125 B1 C133 -152.5(6) . . . . ?
C126 C127 C128 C129 -1.1(10) . . . . ?
C126 C127 C132 F13 -176.9(7) . . . . ?
C126 C127 C132 F14 63.0(9) . . . . ?
C126 C127 C132 F15 -51.1(10) . . . . ?
C127 C128 C129 C130 2.5(10) . . . . ?
C127 C128 C129 C131 176.6(6) . . . . ?
C128 C127 C132 F13 3.7(11) . . . . ?
C128 C127 C132 F14 -116.4(8) . . . . ?
C128 C127 C132 F15 129.5(7) . . . . ?
C128 C129 C130 C125 -1.9(10) . . . . ?
C128 C129 C131 F16 29.1(9) . . . . ?
C128 C129 C131 F17 -90.9(7) . . . . ?
C128 C129 C131 F18 150.1(6) . . . . ?
C130 C125 C126 C127 1.8(9) . . . . ?
C130 C125 B1 C109 -83.3(7) . . . . ?
C130 C125 B1 C117 155.0(6) . . . . ?
C130 C125 B1 C133 36.3(8) . . . . ?
C130 C129 C131 F16 -156.9(6) . . . . ?
C130 C129 C131 F17 83.2(8) . . . . ?
C130 C129 C131 F18 -35.8(9) . . . . ?
C131 C129 C130 C125 -175.9(6) . . . . ?
C132 C127 C128 C129 178.3(7) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C133 C134 C135 C140 -178.7(6) . . . . ?
C134 C133 C138 C137 -2.0(9) . . . . ?
C134 C133 B1 C109 152.4(6) . . . . ?
C134 C133 B1 C117 -86.4(7) . . . . ?
C134 C133 B1 C125 37.8(8) . . . . ?
C134 C135 C136 C137 -1.1(9) . . . . ?
C134 C135 C140 F19 70.0(8) . . . . ?
C134 C135 C140 F20 -50.5(8) . . . . ?
C134 C135 C140 F21 -171.8(5) . . . . ?
C135 C136 C137 C138 1.1(10) . . . . ?
C135 C136 C137 C139 -179.4(6) . . . . ?
C136 C135 C140 F19 -108.1(7) . . . . ?
C136 C135 C140 F20 131.3(6) . . . . ?
C136 C135 C140 F21 10.0(9) . . . . ?
C136 C137 C138 C133 0.5(10) . . . . ?
C136 C137 C139 F22 33.4(10) . . . . ?
C136 C137 C139 F23 152.1(6) . . . . ?
C136 C137 C139 F24 -84.4(9) . . . . ?
C138 C133 C134 C135 2.0(9) . . . . ?
C138 C133 B1 C109 -35.5(8) . . . . ?
C138 C133 B1 C117 85.7(6) . . . . ?
C138 C133 B1 C125 -150.1(5) . . . . ?
C138 C137 C139 F22 -147.2(7) . . . . ?
C138 C137 C139 F23 -28.4(10) . . . . ?
C138 C137 C139 F24 95.1(8) . . . . ?
C139 C137 C138 C133 -178.9(6) . . . . ?
C140 C135 C136 C137 177.0(6) . . . . ?
B1 C109 C110 C111 -174.4(6) . . . . ?
B1 C109 C114 C113 175.7(6) . . . . ?
B1 C117 C118 C119 177.4(6) . . . . ?
B1 C117 C122 C121 -176.8(6) . . . . ?
B1 C125 C126 C127 -170.0(6) . . . . ?
B1 C125 C130 C129 171.5(6) . . . . ?
B1 C133 C134 C135 174.5(6) . . . . ?
B1 C133 C138 C137 -174.7(6) . . . . ?
C141 C142 C143 C144 1.0(9) . . . . ?
C141 C142 C143 C148 -179.2(6) . . . . ?
C142 C141 C146 C145 -1.4(9) . . . . ?
C142 C141 B2 C149 84.6(7) . . . . ?
C142 C141 B2 C157 -36.4(8) . . . . ?
C142 C141 B2 C165 -152.1(6) . . . . ?
C142 C143 C144 C145 -1.3(9) . . . . ?
C142 C143 C148 F28 171.0(5) . . . . ?
C142 C143 C148 F29 -67.6(8) . . . . ?
C142 C143 C148 F30 52.3(8) . . . . ?
C143 C144 C145 C146 0.3(9) . . . . ?
C143 C144 C145 C147 -177.1(6) . . . . ?
C144 C143 C148 F28 -9.1(9) . . . . ?
C144 C143 C148 F29 112.3(7) . . . . ?
C144 C143 C148 F30 -127.9(6) . . . . ?
C144 C145 C146 C141 1.1(10) . . . . ?
C144 C145 C147 F25 88.2(9) . . . . ?
C144 C145 C147 F26 -31.1(9) . . . . ?
C144 C145 C147 F27 -149.2(7) . . . . ?
C146 C141 C142 C143 0.3(9) . . . . ?
C146 C141 B2 C149 -88.0(6) . . . . ?
C146 C141 B2 C157 151.0(6) . . . . ?
C146 C141 B2 C165 35.3(8) . . . . ?
C146 C145 C147 F25 -89.1(9) . . . . ?
C146 C145 C147 F26 151.5(7) . . . . ?
C146 C145 C147 F27 33.5(10) . . . . ?
C147 C145 C146 C141 178.4(6) . . . . ?
C148 C143 C144 C145 178.9(6) . . . . ?
C149 C150 C151 C152 1.0(10) . . . . ?
C149 C150 C151 C156 179.5(6) . . . . ?
C150 C149 C154 C153 -0.5(9) . . . . ?
C150 C149 B2 C141 -89.1(7) . . . . ?
C150 C149 B2 C157 34.2(8) . . . . ?
C150 C149 B2 C165 149.1(6) . . . . ?
C150 C151 C152 C153 -0.6(10) . . . . ?
C150 C151 C156 F34 54.3(9) . . . . ?
C150 C151 C156 F35 -64.3(8) . . . . ?
C150 C151 C156 F36 175.1(6) . . . . ?
C151 C152 C153 C154 -0.3(10) . . . . ?
C151 C152 C153 C155 179.4(6) . . . . ?
C152 C151 C156 F34 -127.2(7) . . . . ?
C152 C151 C156 F35 114.2(7) . . . . ?
C152 C151 C156 F36 -6.4(10) . . . . ?
C152 C153 C154 C149 0.9(10) . . . . ?
C152 C153 C155 F31 115.1(8) . . . . ?
C152 C153 C155 F32 -7.2(9) . . . . ?
C152 C153 C155 F33 -125.4(7) . . . . ?
C154 C149 C150 C151 -0.4(9) . . . . ?
C154 C149 B2 C141 85.4(7) . . . . ?
C154 C149 B2 C157 -151.4(6) . . . . ?
C154 C149 B2 C165 -36.5(8) . . . . ?
C154 C153 C155 F31 -65.2(9) . . . . ?
C154 C153 C155 F32 172.5(6) . . . . ?
C154 C153 C155 F33 54.4(8) . . . . ?
C155 C153 C154 C149 -178.9(6) . . . . ?
C156 C151 C152 C153 -179.1(6) . . . . ?
C157 C158 C159 C160 0.4(10) . . . . ?
C157 C158 C159 C164 179.8(6) . . . . ?
C158 C157 C162 C161 2.6(9) . . . . ?
C158 C157 B2 C141 -35.5(8) . . . . ?
C158 C157 B2 C149 -151.8(6) . . . . ?
C158 C157 B2 C165 85.8(7) . . . . ?
C158 C159 C160 C161 -0.4(9) . . . . ?
C158 C159 C164 F40 43.8(9) . . . . ?
C158 C159 C164 F41 -75.9(8) . . . . ?
C158 C159 C164 F42 165.9(6) . . . . ?
C159 C160 C161 C162 1.6(10) . . . . ?
C159 C160 C161 C163 178.1(7) . . . . ?
C160 C159 C164 F40 -136.8(6) . . . . ?
C160 C159 C164 F41 103.5(7) . . . . ?
C160 C159 C164 F42 -14.7(9) . . . . ?
C160 C161 C162 C157 -2.8(10) . . . . ?
C160 C161 C163 F37 -0.9(13) . . . . ?
C160 C161 C163 F38 -136.7(9) . . . . ?
C160 C161 C163 F39 112.9(9) . . . . ?
C162 C157 C158 C159 -1.4(9) . . . . ?
C162 C157 B2 C141 156.0(6) . . . . ?
C162 C157 B2 C149 39.8(8) . . . . ?
C162 C157 B2 C165 -82.6(7) . . . . ?
C162 C161 C163 F37 175.7(9) . . . . ?
C162 C161 C163 F38 39.9(13) . . . . ?
C162 C161 C163 F39 -70.5(10) . . . . ?
C163 C161 C162 C157 -179.3(7) . . . . ?
C164 C159 C160 C161 -179.8(6) . . . . ?
C165 C166 C167 C168 2.0(12) . . . . ?
C165 C166 C167 C172 -177.4(8) . . . . ?
C166 C165 C170 C169 -0.1(9) . . . . ?
C166 C165 B2 C141 -150.6(6) . . . . ?
C166 C165 B2 C149 -33.9(8) . . . . ?
C166 C165 B2 C157 86.3(7) . . . . ?
C166 C167 C168 C169 -1.5(11) . . . . ?
C166 C167 C172 F43 -0.2(15) . . . . ?
C166 C167 C172 F44 164.0(11) . . . . ?
C166 C167 C172 F45 -99.1(9) . . . . ?
C167 C168 C169 C170 0.3(11) . . . . ?
C167 C168 C169 C171 179.2(8) . . . . ?
C168 C167 C172 F43 -179.7(9) . . . . ?
C168 C167 C172 F44 -15.5(17) . . . . ?
C168 C167 C172 F45 81.4(10) . . . . ?
C168 C169 C170 C165 0.5(11) . . . . ?
C168 C169 C171 F46 14.1(13) . . . . ?
C168 C169 C171 F47 129.1(10) . . . . ?
C168 C169 C171 F48 -111.8(12) . . . . ?
C170 C165 C166 C167 -1.2(10) . . . . ?
C170 C165 B2 C141 40.9(8) . . . . ?
C170 C165 B2 C149 157.6(6) . . . . ?
C170 C165 B2 C157 -82.2(7) . . . . ?
C170 C169 C171 F46 -167.0(9) . . . . ?
C170 C169 C171 F47 -51.9(12) . . . . ?
C170 C169 C171 F48 67.2(13) . . . . ?
C171 C169 C170 C165 -178.5(7) . . . . ?
C172 C167 C168 C169 177.9(8) . . . . ?
B2 C141 C142 C143 -172.6(6) . . . . ?
B2 C141 C146 C145 171.6(6) . . . . ?
B2 C149 C150 C151 174.4(6) . . . . ?
B2 C149 C154 C153 -175.4(6) . . . . ?
B2 C157 C158 C159 -170.6(6) . . . . ?
B2 C157 C162 C161 171.8(6) . . . . ?
B2 C165 C166 C167 -170.4(7) . . . . ?
B2 C165 C170 C169 169.2(6) . . . . ?

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

data_4
_audit_block_doi                 10.5517/cc1jwgzv
_database_code_depnum_ccdc_archive 'CCDC 1426588'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5b01522 2015
_audit_update_record             
;
2015-09-22 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H12 B F24, C46 H60 Fe N4'
_chemical_formula_sum            'C78 H72 B F24 Fe N4'
_chemical_formula_weight         1588.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.520(2)
_cell_length_b                   15.717(3)
_cell_length_c                   19.186(3)
_cell_angle_alpha                79.488(3)
_cell_angle_beta                 84.243(3)
_cell_angle_gamma                89.168(3)
_cell_volume                     3693.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    130
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.5496.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37428
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.085
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8031
_reflns_number_total             14454
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         14454
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2852
_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. Restrained distances
 C33-C34
 1.52 with sigma of 0.01
 C13-C14
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C6 \\sim C13 \\sim C14: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C70 \\sim F16 \\sim F17 \\sim F18: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B), C35(H35A,H35B),
  C43(H43A,H43B), C45(H45A,H45B)
4.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C50(H50), C52(H52), C56(H56), C58(H58), C60(H60), C64(H64),
 C66(H66), C68(H68), C72(H72), C74(H74), C76(H76), C7(H7), C8(H8), C9(H9),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31), C39(H39), C40(H40),
  C41(H41)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.5067(4) -0.1385(2) 0.3652(2) 0.0839(14) Uani 1 1 d . . . . .
F2 F 0.6111(2) -0.09742(18) 0.43174(15) 0.0461(7) Uani 1 1 d . . . . .
F3 F 0.4531(3) -0.1319(2) 0.4754(2) 0.0816(12) Uani 1 1 d . . . . .
F4 F 0.1908(3) 0.0920(2) 0.47716(19) 0.0619(9) Uani 1 1 d . . . . .
F5 F 0.1820(3) 0.1750(3) 0.3771(2) 0.0839(13) Uani 1 1 d . . . . .
F6 F 0.2628(3) 0.2160(2) 0.4582(2) 0.0798(12) Uani 1 1 d . . . . .
F7 F 0.6715(3) -0.0442(2) 0.1050(2) 0.0779(12) Uani 1 1 d . . . . .
F8 F 0.7694(2) 0.0559(2) 0.04435(16) 0.0516(8) Uani 1 1 d . . . . .
F9 F 0.6337(3) 0.0150(2) -0.0003(2) 0.0735(12) Uani 1 1 d . . . . .
F10 F 0.3680(4) 0.2628(5) -0.0060(2) 0.143(3) Uani 1 1 d . . . . .
F11 F 0.2966(4) 0.2796(3) 0.0943(3) 0.1117(19) Uani 1 1 d . . . . .
F12 F 0.2769(4) 0.1681(3) 0.0596(3) 0.117(2) Uani 1 1 d . . . . .
F13 F 0.9765(4) 0.2523(5) 0.1232(2) 0.127(2) Uani 1 1 d . U . . .
F14 F 1.0779(3) 0.2784(2) 0.19649(18) 0.0691(10) Uani 1 1 d . . . . .
F15 F 1.0586(4) 0.1513(3) 0.1814(3) 0.138(3) Uani 1 1 d . . . . .
F16 F 0.9169(6) 0.2233(4) 0.4610(2) 0.1435(19) Uani 1 1 d . U . . .
F17 F 0.9537(5) 0.1105(5) 0.4558(2) 0.1376(19) Uani 1 1 d . U . . .
F18 F 0.7956(3) 0.1364(3) 0.48869(18) 0.0912(13) Uani 1 1 d . U . . .
F19 F 0.6505(3) 0.5765(2) 0.1288(2) 0.0884(13) Uani 1 1 d . . . . .
F20 F 0.5563(5) 0.4942(2) 0.08077(19) 0.0991(16) Uani 1 1 d . . . . .
F21 F 0.4806(3) 0.5832(2) 0.1406(2) 0.0694(10) Uani 1 1 d . . . . .
F22 F 0.4987(4) 0.5356(2) 0.4007(2) 0.0819(12) Uani 1 1 d . . . . .
F23 F 0.4423(4) 0.4101(3) 0.4443(2) 0.0900(14) Uani 1 1 d . . . . .
F24 F 0.6098(3) 0.4397(3) 0.4387(2) 0.0934(15) Uani 1 1 d . . . . .
C47 C 0.5160(3) 0.1434(3) 0.3215(2) 0.0279(10) Uani 1 1 d . . . . .
C48 C 0.5423(4) 0.0570(3) 0.3441(2) 0.0288(10) Uani 1 1 d . . . . .
H48 H 0.6084 0.0360 0.3251 0.035 Uiso 1 1 calc R . . . .
C49 C 0.4756(4) 0.0001(3) 0.3933(2) 0.0308(10) Uani 1 1 d . . . . .
C50 C 0.3770(4) 0.0288(3) 0.4210(2) 0.0323(10) Uani 1 1 d . . . . .
H50 H 0.3305 -0.0091 0.4544 0.039 Uiso 1 1 calc R . . . .
C51 C 0.3494(4) 0.1130(3) 0.3986(2) 0.0348(11) Uani 1 1 d . . . . .
C52 C 0.4166(3) 0.1693(3) 0.3498(2) 0.0308(10) Uani 1 1 d . . . . .
H52 H 0.3941 0.2272 0.3352 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2465(4) 0.1472(4) 0.4277(3) 0.0468(13) Uani 1 1 d . . . . .
C54 C 0.5103(4) -0.0907(3) 0.4160(3) 0.0406(12) Uani 1 1 d . . . . .
C55 C 0.5706(3) 0.1820(3) 0.1858(2) 0.0263(9) Uani 1 1 d . . . . .
C56 C 0.6288(4) 0.1210(3) 0.1538(2) 0.0300(10) Uani 1 1 d . . . . .
H56 H 0.6900 0.0955 0.1747 0.036 Uiso 1 1 calc R . . . .
C57 C 0.6003(4) 0.0958(3) 0.0920(2) 0.0324(10) Uani 1 1 d . . . . .
C58 C 0.5108(4) 0.1309(3) 0.0604(2) 0.0356(11) Uani 1 1 d . . . . .
H58 H 0.4915 0.1143 0.0181 0.043 Uiso 1 1 calc R . . . .
C59 C 0.4502(4) 0.1904(3) 0.0919(2) 0.0344(11) Uani 1 1 d . . . . .
C60 C 0.4802(4) 0.2141(3) 0.1535(2) 0.0310(10) Uani 1 1 d . . . . .
H60 H 0.4366 0.2543 0.1747 0.037 Uiso 1 1 calc R . . . .
C61 C 0.3524(5) 0.2279(4) 0.0598(3) 0.0474(14) Uani 1 1 d . . . . .
C62 C 0.6668(4) 0.0311(3) 0.0606(3) 0.0445(13) Uani 1 1 d . . . . .
C63 C 0.7209(3) 0.1952(3) 0.2788(2) 0.0261(9) Uani 1 1 d . . . . .
C64 C 0.7467(3) 0.1782(3) 0.3491(2) 0.0273(9) Uani 1 1 d . . . . .
H64 H 0.6902 0.1670 0.3865 0.033 Uiso 1 1 calc R . . . .
C65 C 0.8519(3) 0.1769(3) 0.3666(2) 0.0281(9) Uani 1 1 d . . . . .
C66 C 0.9368(4) 0.1927(3) 0.3130(2) 0.0323(10) Uani 1 1 d . . . . .
H66 H 1.0090 0.1914 0.3245 0.039 Uiso 1 1 calc R . . . .
C67 C 0.9137(4) 0.2103(3) 0.2431(2) 0.0351(11) Uani 1 1 d . . . . .
C68 C 0.8080(4) 0.2129(3) 0.2262(2) 0.0313(10) Uani 1 1 d . . . . .
H68 H 0.7944 0.2271 0.1776 0.038 Uiso 1 1 calc R . . . .
C69 C 1.0064(5) 0.2233(4) 0.1866(3) 0.0559(16) Uani 1 1 d . . . . .
C70 C 0.8749(4) 0.1610(5) 0.4411(3) 0.0533(14) Uani 1 1 d . . . . .
C71 C 0.5724(3) 0.3100(3) 0.2640(2) 0.0297(10) Uani 1 1 d . . . . .
C72 C 0.5550(4) 0.3402(3) 0.3295(2) 0.0333(10) Uani 1 1 d . . . . .
H72 H 0.5532 0.2994 0.3728 0.040 Uiso 1 1 calc R . . . .
C73 C 0.5406(4) 0.4263(3) 0.3326(3) 0.0401(12) Uani 1 1 d . . . . .
C74 C 0.5412(4) 0.4884(3) 0.2709(3) 0.0395(12) Uani 1 1 d . . . . .
H74 H 0.5301 0.5478 0.2731 0.047 Uiso 1 1 calc R . . . .
C75 C 0.5582(4) 0.4612(3) 0.2063(3) 0.0388(11) Uani 1 1 d . . . . .
C76 C 0.5752(4) 0.3745(3) 0.2033(3) 0.0327(10) Uani 1 1 d . . . . .
H76 H 0.5895 0.3584 0.1579 0.039 Uiso 1 1 calc R . . . .
C77 C 0.5614(5) 0.5277(3) 0.1395(3) 0.0516(14) Uani 1 1 d . . . . .
C78 C 0.5225(5) 0.4520(4) 0.4040(3) 0.0539(15) Uani 1 1 d . . . . .
B1 B 0.5954(4) 0.2069(3) 0.2619(3) 0.0280(11) Uani 1 1 d . . . . .
Fe1 Fe 0.08795(5) 0.71291(4) 0.22222(3) 0.0340(2) Uani 1 1 d . . . . .
N1 N 0.1606(3) 0.6199(3) 0.3548(2) 0.0380(9) Uani 1 1 d . . . . .
N2 N 0.2502(3) 0.7393(2) 0.3226(2) 0.0327(9) Uani 1 1 d . . . . .
N3 N -0.0079(3) 0.6919(3) 0.0883(2) 0.0383(10) Uani 1 1 d . . . . .
N4 N -0.0841(3) 0.7917(3) 0.1386(2) 0.0419(11) Uani 1 1 d . . . . .
C1 C 0.1737(4) 0.6912(3) 0.3051(2) 0.0324(10) Uani 1 1 d . . . . .
C2 C -0.0067(4) 0.7321(3) 0.1447(2) 0.0361(11) Uani 1 1 d . . . . .
C3 C 0.2312(5) 0.6162(3) 0.4126(3) 0.0498(14) Uani 1 1 d . . . . .
H3A H 0.2810 0.5665 0.4140 0.060 Uiso 1 1 calc R . . . .
H3B H 0.1889 0.6120 0.4595 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2918(4) 0.7025(3) 0.3913(2) 0.0401(12) Uani 1 1 d . . . . .
H4A H 0.2749 0.7402 0.4270 0.048 Uiso 1 1 calc R . . . .
H4B H 0.3704 0.6935 0.3853 0.048 Uiso 1 1 calc R . . . .
C5 C 0.0812(4) 0.5563(3) 0.3547(3) 0.0457(13) Uani 1 1 d . . . . .
C6 C 0.1070(6) 0.4862(5) 0.3212(5) 0.096(2) Uani 1 1 d . . . . .
C7 C 0.0273(7) 0.4260(6) 0.3213(6) 0.120(4) Uani 1 1 d . . . . .
H7 H 0.0417 0.3792 0.2967 0.144 Uiso 1 1 calc R . . . .
C8 C -0.0733(6) 0.4335(5) 0.3570(6) 0.099(3) Uani 1 1 d . . . . .
H8 H -0.1262 0.3905 0.3579 0.119 Uiso 1 1 calc R . . . .
C9 C -0.0977(5) 0.5025(4) 0.3912(4) 0.0672(18) Uani 1 1 d . . . . .
H9 H -0.1677 0.5077 0.4142 0.081 Uiso 1 1 calc R . . . .
C10 C -0.0198(4) 0.5643(3) 0.3919(3) 0.0456(13) Uani 1 1 d . . . . .
C11 C -0.0453(5) 0.6410(4) 0.4276(3) 0.0549(15) Uani 1 1 d . . . . .
H11A H 0.0227 0.6638 0.4394 0.066 Uiso 1 1 calc R . . . .
H11B H -0.0766 0.6870 0.3932 0.066 Uiso 1 1 calc R . . . .
C12 C -0.1216(8) 0.6229(5) 0.4947(4) 0.105(3) Uani 1 1 d . . . . .
H12A H -0.1942 0.6141 0.4823 0.157 Uiso 1 1 calc GR . . . .
H12B H -0.1215 0.6722 0.5195 0.157 Uiso 1 1 calc GR . . . .
H12C H -0.0986 0.5708 0.5258 0.157 Uiso 1 1 calc GR . . . .
C13 C 0.2120(7) 0.4835(5) 0.2765(6) 0.107(2) Uani 1 1 d D . . . .
H13A H 0.2016 0.5093 0.2266 0.129 Uiso 1 1 calc R . . . .
H13B H 0.2642 0.5203 0.2929 0.129 Uiso 1 1 calc R . . . .
C14 C 0.2586(9) 0.3977(6) 0.2776(7) 0.132(3) Uani 1 1 d D U . . .
H14A H 0.3317 0.4034 0.2536 0.199 Uiso 1 1 calc GR . . . .
H14B H 0.2148 0.3640 0.2528 0.199 Uiso 1 1 calc GR . . . .
H14C H 0.2605 0.3681 0.3270 0.199 Uiso 1 1 calc GR . . . .
C15 C 0.2798(4) 0.8255(3) 0.2865(2) 0.0347(11) Uani 1 1 d . . . . .
C16 C 0.2153(4) 0.8936(3) 0.2992(3) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.2502(5) 0.9773(3) 0.2678(3) 0.0484(14) Uani 1 1 d . . . . .
H17 H 0.2075 1.0257 0.2759 0.058 Uiso 1 1 calc R . . . .
C18 C 0.3471(5) 0.9901(3) 0.2248(3) 0.0492(14) Uani 1 1 d . . . . .
H18 H 0.3712 1.0471 0.2047 0.059 Uiso 1 1 calc R . . . .
C19 C 0.4076(5) 0.9203(4) 0.2115(3) 0.0506(14) Uani 1 1 d . . . . .
H19 H 0.4717 0.9298 0.1801 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3778(4) 0.8364(3) 0.2427(3) 0.0402(12) Uani 1 1 d . . . . .
C21 C 0.4451(4) 0.7588(4) 0.2326(3) 0.0484(13) Uani 1 1 d . . . . .
H21A H 0.3998 0.7165 0.2165 0.058 Uiso 1 1 calc R . . . .
H21B H 0.4681 0.7312 0.2793 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5451(5) 0.7780(4) 0.1791(3) 0.0631(17) Uani 1 1 d . . . . .
H22A H 0.5239 0.8083 0.1332 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.5805 0.7236 0.1727 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.5948 0.8145 0.1971 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.1083(4) 0.8789(3) 0.3447(3) 0.0425(12) Uani 1 1 d . . . . .
H23A H 0.0564 0.8570 0.3165 0.051 Uiso 1 1 calc R . . . .
H23B H 0.1179 0.8329 0.3863 0.051 Uiso 1 1 calc R . . . .
C24 C 0.0596(5) 0.9565(4) 0.3718(3) 0.0503(14) Uani 1 1 d . . . . .
H24A H 0.0428 1.0007 0.3314 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.1107 0.9802 0.3988 0.075 Uiso 1 1 calc GR . . . .
H24C H -0.0064 0.9390 0.4028 0.075 Uiso 1 1 calc GR . . . .
C25 C -0.0811(5) 0.7315(4) 0.0370(3) 0.0491(14) Uani 1 1 d . . . . .
H25A H -0.1239 0.6873 0.0213 0.059 Uiso 1 1 calc R . . . .
H25B H -0.0419 0.7677 -0.0052 0.059 Uiso 1 1 calc R . . . .
C26 C -0.1518(4) 0.7867(4) 0.0811(3) 0.0451(13) Uani 1 1 d . . . . .
H26A H -0.1650 0.8447 0.0532 0.054 Uiso 1 1 calc R . . . .
H26B H -0.2213 0.7580 0.0998 0.054 Uiso 1 1 calc R . . . .
C27 C 0.0675(4) 0.6263(3) 0.0730(2) 0.0368(11) Uani 1 1 d . . . . .
C28 C 0.1727(4) 0.6493(3) 0.0450(3) 0.0380(11) Uani 1 1 d . . . . .
C29 C 0.2433(5) 0.5843(4) 0.0312(3) 0.0489(14) Uani 1 1 d . . . . .
H29 H 0.3149 0.5982 0.0115 0.059 Uiso 1 1 calc R . . . .
C30 C 0.2086(6) 0.4976(4) 0.0466(4) 0.0634(17) Uani 1 1 d . . . . .
H30 H 0.2578 0.4529 0.0390 0.076 Uiso 1 1 calc R . . . .
C31 C 0.1040(6) 0.4771(4) 0.0725(4) 0.0645(18) Uani 1 1 d . . . . .
H31 H 0.0807 0.4185 0.0805 0.077 Uiso 1 1 calc R . . . .
C32 C 0.0317(5) 0.5413(4) 0.0872(3) 0.0515(14) Uani 1 1 d . . . . .
C33 C -0.0832(6) 0.5216(5) 0.1197(5) 0.084(2) Uani 1 1 d D . . . .
H33A H -0.0943 0.5511 0.1613 0.101 Uiso 1 1 calc R . . . .
H33B H -0.1304 0.5509 0.0843 0.101 Uiso 1 1 calc R . . . .
C34 C -0.1258(8) 0.4327(5) 0.1440(5) 0.111(3) Uani 1 1 d D U . . .
H34A H -0.1299 0.4046 0.1027 0.167 Uiso 1 1 calc GR . . . .
H34B H -0.1976 0.4350 0.1691 0.167 Uiso 1 1 calc GR . . . .
H34C H -0.0780 0.3995 0.1763 0.167 Uiso 1 1 calc GR . . . .
C35 C 0.2140(4) 0.7412(3) 0.0296(3) 0.0451(12) Uani 1 1 d . . . . .
H35A H 0.1524 0.7815 0.0281 0.054 Uiso 1 1 calc R . . . .
H35B H 0.2560 0.7523 -0.0177 0.054 Uiso 1 1 calc R . . . .
C36 C 0.2852(5) 0.7587(4) 0.0864(3) 0.0543(15) Uani 1 1 d . . . . .
H36A H 0.3128 0.8181 0.0738 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.3455 0.7181 0.0888 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.2427 0.7510 0.1329 0.081 Uiso 1 1 calc GR . . . .
C37 C -0.1162(4) 0.8417(3) 0.1934(3) 0.0392(12) Uani 1 1 d . . . . .
C38 C -0.1741(4) 0.7977(4) 0.2563(3) 0.0456(13) Uani 1 1 d . . . . .
C39 C -0.2060(5) 0.8483(5) 0.3089(3) 0.0586(17) Uani 1 1 d . . . . .
H39 H -0.2448 0.8223 0.3525 0.070 Uiso 1 1 calc R . . . .
C40 C -0.1810(5) 0.9340(4) 0.2969(3) 0.0587(17) Uani 1 1 d . . . . .
H40 H -0.2034 0.9669 0.3326 0.070 Uiso 1 1 calc R . . . .
C41 C -0.1254(5) 0.9743(4) 0.2358(4) 0.0579(17) Uani 1 1 d . . . . .
H41 H -0.1100 1.0344 0.2297 0.069 Uiso 1 1 calc R . . . .
C42 C -0.0899(4) 0.9284(4) 0.1812(3) 0.0489(14) Uani 1 1 d . . . . .
C43 C -0.0248(5) 0.9716(4) 0.1154(3) 0.0605(16) Uani 1 1 d . . . . .
H43A H -0.0435 1.0337 0.1057 0.073 Uiso 1 1 calc R . . . .
H43B H -0.0429 0.9459 0.0746 0.073 Uiso 1 1 calc R . . . .
C44 C 0.0934(5) 0.9629(5) 0.1214(3) 0.0655(18) Uani 1 1 d . . . . .
H44A H 0.1325 1.0000 0.0804 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.1146 0.9025 0.1221 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.1102 0.9806 0.1655 0.098 Uiso 1 1 calc GR . . . .
C45 C -0.2020(5) 0.7046(4) 0.2666(3) 0.0622(17) Uani 1 1 d . . . . .
H45A H -0.1366 0.6707 0.2775 0.075 Uiso 1 1 calc R . . . .
H45B H -0.2225 0.6924 0.2209 0.075 Uiso 1 1 calc R . . . .
C46 C -0.2921(5) 0.6714(5) 0.3248(4) 0.0713(19) Uani 1 1 d . . . . .
H46A H -0.3582 0.7034 0.3145 0.107 Uiso 1 1 calc GR . . . .
H46B H -0.2717 0.6799 0.3710 0.107 Uiso 1 1 calc GR . . . .
H46C H -0.3040 0.6096 0.3260 0.107 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
F1 C54 1.339(6) . ?
F2 C54 1.325(6) . ?
F3 C54 1.347(6) . ?
F4 C53 1.313(6) . ?
F5 C53 1.333(7) . ?
F6 C53 1.348(6) . ?
F7 C62 1.330(6) . ?
F8 C62 1.337(6) . ?
F9 C62 1.346(6) . ?
F10 C61 1.277(7) . ?
F11 C61 1.293(6) . ?
F12 C61 1.344(7) . ?
F13 C69 1.308(7) . ?
F14 C69 1.306(6) . ?
F15 C69 1.313(8) . ?
F16 C70 1.255(7) . ?
F17 C70 1.278(7) . ?
F18 C70 1.293(6) . ?
F19 C77 1.340(7) . ?
F20 C77 1.335(6) . ?
F21 C77 1.327(6) . ?
F22 C78 1.335(7) . ?
F23 C78 1.311(7) . ?
F24 C78 1.330(7) . ?
C47 C48 1.393(6) . ?
C47 C52 1.392(6) . ?
C47 B1 1.637(7) . ?
C48 C49 1.394(6) . ?
C49 C50 1.396(6) . ?
C49 C54 1.485(7) . ?
C50 C51 1.364(7) . ?
C51 C52 1.390(7) . ?
C51 C53 1.485(7) . ?
C55 C56 1.390(6) . ?
C55 C60 1.389(6) . ?
C55 B1 1.639(6) . ?
C56 C57 1.397(6) . ?
C57 C58 1.387(7) . ?
C57 C62 1.480(7) . ?
C58 C59 1.382(7) . ?
C59 C60 1.390(6) . ?
C59 C61 1.491(7) . ?
C63 C64 1.396(6) . ?
C63 C68 1.403(6) . ?
C63 B1 1.637(7) . ?
C64 C65 1.390(6) . ?
C65 C66 1.394(6) . ?
C65 C70 1.462(7) . ?
C66 C67 1.380(6) . ?
C67 C68 1.392(6) . ?
C67 C69 1.495(7) . ?
C71 C72 1.419(6) . ?
C71 C76 1.396(7) . ?
C71 B1 1.648(7) . ?
C72 C73 1.374(7) . ?
C73 C74 1.390(7) . ?
C73 C78 1.493(7) . ?
C74 C75 1.377(7) . ?
C75 C76 1.387(6) . ?
C75 C77 1.496(8) . ?
Fe1 C1 1.983(5) . ?
Fe1 C2 1.971(5) . ?
N1 C1 1.333(6) . ?
N1 C3 1.477(7) . ?
N1 C5 1.419(6) . ?
N2 C1 1.333(6) . ?
N2 C4 1.481(6) . ?
N2 C15 1.441(6) . ?
N3 C2 1.351(6) . ?
N3 C25 1.463(6) . ?
N3 C27 1.436(6) . ?
N4 C2 1.337(6) . ?
N4 C26 1.469(6) . ?
N4 C37 1.447(6) . ?
C3 C4 1.533(7) . ?
C5 C6 1.393(8) . ?
C5 C10 1.404(7) . ?
C6 C7 1.384(10) . ?
C6 C13 1.500(10) . ?
C7 C8 1.385(11) . ?
C8 C9 1.382(10) . ?
C9 C10 1.389(8) . ?
C10 C11 1.508(7) . ?
C11 C12 1.508(9) . ?
C13 C14 1.459(8) . ?
C15 C16 1.373(7) . ?
C15 C20 1.409(7) . ?
C16 C17 1.401(7) . ?
C16 C23 1.521(7) . ?
C17 C18 1.391(8) . ?
C18 C19 1.372(8) . ?
C19 C20 1.386(7) . ?
C20 C21 1.503(7) . ?
C21 C22 1.534(8) . ?
C23 C24 1.508(7) . ?
C25 C26 1.532(7) . ?
C27 C28 1.398(7) . ?
C27 C32 1.385(7) . ?
C28 C29 1.386(7) . ?
C28 C35 1.510(7) . ?
C29 C30 1.406(9) . ?
C30 C31 1.375(10) . ?
C31 C32 1.394(9) . ?
C32 C33 1.523(9) . ?
C33 C34 1.480(7) . ?
C35 C36 1.539(8) . ?
C37 C38 1.412(8) . ?
C37 C42 1.379(8) . ?
C38 C39 1.420(7) . ?
C38 C45 1.482(8) . ?
C39 C40 1.361(9) . ?
C40 C41 1.355(9) . ?
C41 C42 1.411(8) . ?
C42 C43 1.489(9) . ?
C43 C44 1.497(9) . ?
C45 C46 1.530(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
C48 C47 B1 120.9(4) . . ?
C52 C47 C48 115.7(4) . . ?
C52 C47 B1 123.3(4) . . ?
C49 C48 C47 122.7(4) . . ?
C48 C49 C50 119.8(4) . . ?
C48 C49 C54 119.6(4) . . ?
C50 C49 C54 120.6(4) . . ?
C51 C50 C49 118.1(4) . . ?
C50 C51 C52 121.6(4) . . ?
C50 C51 C53 120.2(5) . . ?
C52 C51 C53 118.2(5) . . ?
C47 C52 C51 122.0(4) . . ?
F4 C53 F5 107.0(4) . . ?
F4 C53 F6 105.2(4) . . ?
F4 C53 C51 114.7(5) . . ?
F5 C53 F6 105.6(5) . . ?
F5 C53 C51 112.2(4) . . ?
F6 C53 C51 111.4(4) . . ?
F1 C54 F3 108.1(5) . . ?
F1 C54 C49 112.9(4) . . ?
F2 C54 F1 104.1(4) . . ?
F2 C54 F3 104.1(4) . . ?
F2 C54 C49 113.5(4) . . ?
F3 C54 C49 113.3(4) . . ?
C56 C55 C60 115.6(4) . . ?
C56 C55 B1 123.5(4) . . ?
C60 C55 B1 120.5(4) . . ?
C55 C56 C57 122.2(4) . . ?
C56 C57 C62 119.1(4) . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 C62 120.3(4) . . ?
C57 C58 C59 118.5(4) . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 C61 119.6(4) . . ?
C60 C59 C61 120.6(4) . . ?
C59 C60 C55 123.4(4) . . ?
F10 C61 F11 109.5(6) . . ?
F10 C61 F12 102.4(5) . . ?
F10 C61 C59 114.8(5) . . ?
F11 C61 F12 99.4(6) . . ?
F11 C61 C59 116.1(4) . . ?
F12 C61 C59 112.9(5) . . ?
F7 C62 F8 104.2(5) . . ?
F7 C62 F9 107.7(4) . . ?
F7 C62 C57 112.8(4) . . ?
F8 C62 F9 105.5(4) . . ?
F8 C62 C57 112.5(4) . . ?
F9 C62 C57 113.4(5) . . ?
C64 C63 C68 115.8(4) . . ?
C64 C63 B1 120.2(4) . . ?
C68 C63 B1 123.4(4) . . ?
C65 C64 C63 122.6(4) . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 C70 120.7(4) . . ?
C66 C65 C70 119.1(4) . . ?
C67 C66 C65 118.5(4) . . ?
C66 C67 C68 120.9(4) . . ?
C66 C67 C69 117.4(4) . . ?
C68 C67 C69 121.7(4) . . ?
C67 C68 C63 122.0(4) . . ?
F13 C69 C67 112.4(5) . . ?
F14 C69 F13 105.7(6) . . ?
F14 C69 F15 106.0(5) . . ?
F14 C69 C67 113.8(4) . . ?
F15 C69 F13 105.6(5) . . ?
F15 C69 C67 112.7(5) . . ?
F16 C70 F17 93.4(6) . . ?
F16 C70 F18 105.2(5) . . ?
F16 C70 C65 115.2(5) . . ?
F17 C70 F18 107.5(6) . . ?
F17 C70 C65 115.6(5) . . ?
F18 C70 C65 117.1(4) . . ?
C72 C71 B1 121.2(4) . . ?
C76 C71 C72 114.8(4) . . ?
C76 C71 B1 123.8(4) . . ?
C73 C72 C71 122.3(5) . . ?
C72 C73 C74 121.2(4) . . ?
C72 C73 C78 118.5(5) . . ?
C74 C73 C78 120.3(5) . . ?
C75 C74 C73 118.0(5) . . ?
C74 C75 C76 120.8(5) . . ?
C74 C75 C77 118.5(5) . . ?
C76 C75 C77 120.6(4) . . ?
C75 C76 C71 122.9(4) . . ?
F19 C77 C75 112.4(5) . . ?
F20 C77 F19 106.7(5) . . ?
F20 C77 C75 113.7(4) . . ?
F21 C77 F19 105.2(4) . . ?
F21 C77 F20 105.7(5) . . ?
F21 C77 C75 112.5(5) . . ?
F22 C78 C73 113.3(5) . . ?
F23 C78 F22 105.0(5) . . ?
F23 C78 F24 108.5(6) . . ?
F23 C78 C73 112.7(4) . . ?
F24 C78 F22 105.1(4) . . ?
F24 C78 C73 111.6(5) . . ?
C47 B1 C55 104.4(3) . . ?
C47 B1 C63 111.4(4) . . ?
C47 B1 C71 112.0(3) . . ?
C55 B1 C71 111.8(4) . . ?
C63 B1 C55 114.5(3) . . ?
C63 B1 C71 103.0(3) . . ?
C2 Fe1 C1 175.81(19) . . ?
C1 N1 C3 113.7(4) . . ?
C1 N1 C5 123.0(4) . . ?
C5 N1 C3 123.2(4) . . ?
C1 N2 C4 113.6(4) . . ?
C1 N2 C15 125.1(4) . . ?
C15 N2 C4 120.5(4) . . ?
C2 N3 C25 113.4(4) . . ?
C2 N3 C27 123.9(4) . . ?
C27 N3 C25 121.9(4) . . ?
C2 N4 C26 113.9(4) . . ?
C2 N4 C37 122.9(4) . . ?
C37 N4 C26 121.4(4) . . ?
N1 C1 Fe1 121.9(3) . . ?
N1 C1 N2 108.2(4) . . ?
N2 C1 Fe1 129.9(4) . . ?
N3 C2 Fe1 129.4(4) . . ?
N4 C2 Fe1 124.3(3) . . ?
N4 C2 N3 106.3(4) . . ?
N1 C3 C4 102.3(4) . . ?
N2 C4 C3 102.1(4) . . ?
C6 C5 N1 119.6(5) . . ?
C6 C5 C10 122.0(5) . . ?
C10 C5 N1 118.3(5) . . ?
C5 C6 C7 118.1(6) . . ?
C5 C6 C13 120.6(6) . . ?
C7 C6 C13 120.6(6) . . ?
C8 C7 C6 120.6(7) . . ?
C9 C8 C7 121.0(6) . . ?
C8 C9 C10 119.9(6) . . ?
C5 C10 C11 120.8(5) . . ?
C9 C10 C5 118.3(5) . . ?
C9 C10 C11 120.8(5) . . ?
C12 C11 C10 115.3(6) . . ?
C14 C13 C6 115.5(8) . . ?
C16 C15 N2 119.1(5) . . ?
C16 C15 C20 123.0(5) . . ?
C20 C15 N2 117.8(4) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 C23 121.4(4) . . ?
C17 C16 C23 120.7(5) . . ?
C18 C17 C16 120.3(5) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 C20 121.7(6) . . ?
C15 C20 C21 119.9(5) . . ?
C19 C20 C15 116.9(5) . . ?
C19 C20 C21 123.2(5) . . ?
C20 C21 C22 115.0(5) . . ?
C24 C23 C16 116.4(4) . . ?
N3 C25 C26 101.5(4) . . ?
N4 C26 C25 100.8(4) . . ?
C28 C27 N3 120.1(4) . . ?
C32 C27 N3 117.6(5) . . ?
C32 C27 C28 122.3(5) . . ?
C27 C28 C35 123.5(4) . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 C35 118.1(5) . . ?
C28 C29 C30 119.7(6) . . ?
C31 C30 C29 120.6(5) . . ?
C30 C31 C32 120.6(6) . . ?
C27 C32 C31 118.2(6) . . ?
C27 C32 C33 119.0(6) . . ?
C31 C32 C33 122.8(6) . . ?
C34 C33 C32 123.3(7) . . ?
C28 C35 C36 111.7(4) . . ?
C38 C37 N4 117.1(5) . . ?
C42 C37 N4 118.7(5) . . ?
C42 C37 C38 124.2(5) . . ?
C37 C38 C39 116.0(5) . . ?
C37 C38 C45 122.3(5) . . ?
C39 C38 C45 121.7(6) . . ?
C40 C39 C38 120.0(6) . . ?
C41 C40 C39 122.5(5) . . ?
C40 C41 C42 121.0(6) . . ?
C37 C42 C41 116.3(6) . . ?
C37 C42 C43 122.6(5) . . ?
C41 C42 C43 121.1(6) . . ?
C42 C43 C44 112.4(5) . . ?
C38 C45 C46 116.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C47 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C54 -178.6(4) . . . . ?
C48 C47 C52 C51 1.5(6) . . . . ?
C48 C47 B1 C55 79.0(5) . . . . ?
C48 C47 B1 C63 -45.1(5) . . . . ?
C48 C47 B1 C71 -159.9(4) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C48 C49 C54 F1 -72.4(6) . . . . ?
C48 C49 C54 F2 45.8(6) . . . . ?
C48 C49 C54 F3 164.3(4) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C49 C50 C51 C53 -178.7(4) . . . . ?
C50 C49 C54 F1 107.8(5) . . . . ?
C50 C49 C54 F2 -134.0(4) . . . . ?
C50 C49 C54 F3 -15.5(6) . . . . ?
C50 C51 C52 C47 -0.6(7) . . . . ?
C50 C51 C53 F4 3.2(7) . . . . ?
C50 C51 C53 F5 -119.2(5) . . . . ?
C50 C51 C53 F6 122.6(5) . . . . ?
C52 C47 C48 C49 -1.8(6) . . . . ?
C52 C47 B1 C55 -97.2(4) . . . . ?
C52 C47 B1 C63 138.8(4) . . . . ?
C52 C47 B1 C71 24.0(5) . . . . ?
C52 C51 C53 F4 -175.4(4) . . . . ?
C52 C51 C53 F5 62.2(6) . . . . ?
C52 C51 C53 F6 -56.1(6) . . . . ?
C53 C51 C52 C47 178.0(4) . . . . ?
C54 C49 C50 C51 179.6(4) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C55 C56 C57 C62 179.4(4) . . . . ?
C56 C55 C60 C59 -2.4(7) . . . . ?
C56 C55 B1 C47 -93.0(5) . . . . ?
C56 C55 B1 C63 29.1(6) . . . . ?
C56 C55 B1 C71 145.7(4) . . . . ?
C56 C57 C58 C59 -0.5(7) . . . . ?
C56 C57 C62 F7 59.8(6) . . . . ?
C56 C57 C62 F8 -57.8(6) . . . . ?
C56 C57 C62 F9 -177.4(4) . . . . ?
C57 C58 C59 C60 0.4(7) . . . . ?
C57 C58 C59 C61 -178.9(5) . . . . ?
C58 C57 C62 F7 -120.0(5) . . . . ?
C58 C57 C62 F8 122.3(5) . . . . ?
C58 C57 C62 F9 2.7(7) . . . . ?
C58 C59 C60 C55 1.2(7) . . . . ?
C58 C59 C61 F10 -54.3(8) . . . . ?
C58 C59 C61 F11 176.3(6) . . . . ?
C58 C59 C61 F12 62.5(7) . . . . ?
C60 C55 C56 C57 2.1(7) . . . . ?
C60 C55 B1 C47 79.0(5) . . . . ?
C60 C55 B1 C63 -158.9(4) . . . . ?
C60 C55 B1 C71 -42.2(6) . . . . ?
C60 C59 C61 F10 126.4(6) . . . . ?
C60 C59 C61 F11 -2.9(8) . . . . ?
C60 C59 C61 F12 -116.7(6) . . . . ?
C61 C59 C60 C55 -179.6(5) . . . . ?
C62 C57 C58 C59 179.3(5) . . . . ?
C63 C64 C65 C66 -0.2(6) . . . . ?
C63 C64 C65 C70 178.3(5) . . . . ?
C64 C63 C68 C67 2.4(6) . . . . ?
C64 C63 B1 C47 -34.8(5) . . . . ?
C64 C63 B1 C55 -153.0(4) . . . . ?
C64 C63 B1 C71 85.4(5) . . . . ?
C64 C65 C66 C67 0.6(6) . . . . ?
C64 C65 C70 F16 -114.8(6) . . . . ?
C64 C65 C70 F17 137.9(6) . . . . ?
C64 C65 C70 F18 9.6(8) . . . . ?
C65 C66 C67 C68 0.6(7) . . . . ?
C65 C66 C67 C69 -177.5(5) . . . . ?
C66 C65 C70 F16 63.8(8) . . . . ?
C66 C65 C70 F17 -43.5(8) . . . . ?
C66 C65 C70 F18 -171.8(5) . . . . ?
C66 C67 C68 C63 -2.1(7) . . . . ?
C66 C67 C69 F13 -170.3(5) . . . . ?
C66 C67 C69 F14 -50.1(7) . . . . ?
C66 C67 C69 F15 70.6(7) . . . . ?
C68 C63 C64 C65 -1.2(6) . . . . ?
C68 C63 B1 C47 154.2(4) . . . . ?
C68 C63 B1 C55 36.0(6) . . . . ?
C68 C63 B1 C71 -85.6(5) . . . . ?
C68 C67 C69 F13 11.7(8) . . . . ?
C68 C67 C69 F14 131.9(5) . . . . ?
C68 C67 C69 F15 -107.4(6) . . . . ?
C69 C67 C68 C63 175.8(5) . . . . ?
C70 C65 C66 C67 -178.0(5) . . . . ?
C71 C72 C73 C74 0.8(7) . . . . ?
C71 C72 C73 C78 179.8(5) . . . . ?
C72 C71 C76 C75 -2.4(6) . . . . ?
C72 C71 B1 C47 42.9(5) . . . . ?
C72 C71 B1 C55 159.7(4) . . . . ?
C72 C71 B1 C63 -76.9(5) . . . . ?
C72 C73 C74 C75 -1.0(7) . . . . ?
C72 C73 C78 F22 -173.5(5) . . . . ?
C72 C73 C78 F23 -54.4(7) . . . . ?
C72 C73 C78 F24 68.0(6) . . . . ?
C73 C74 C75 C76 -0.6(7) . . . . ?
C73 C74 C75 C77 -178.7(5) . . . . ?
C74 C73 C78 F22 5.5(7) . . . . ?
C74 C73 C78 F23 124.6(6) . . . . ?
C74 C73 C78 F24 -113.0(6) . . . . ?
C74 C75 C76 C71 2.4(7) . . . . ?
C74 C75 C77 F19 71.5(6) . . . . ?
C74 C75 C77 F20 -167.1(5) . . . . ?
C74 C75 C77 F21 -47.0(7) . . . . ?
C76 C71 C72 C73 0.8(6) . . . . ?
C76 C71 B1 C47 -141.4(4) . . . . ?
C76 C71 B1 C55 -24.6(6) . . . . ?
C76 C71 B1 C63 98.8(5) . . . . ?
C76 C75 C77 F19 -106.6(5) . . . . ?
C76 C75 C77 F20 14.8(8) . . . . ?
C76 C75 C77 F21 134.9(5) . . . . ?
C77 C75 C76 C71 -179.6(5) . . . . ?
C78 C73 C74 C75 -180.0(5) . . . . ?
B1 C47 C48 C49 -178.2(4) . . . . ?
B1 C47 C52 C51 177.8(4) . . . . ?
B1 C55 C56 C57 174.5(4) . . . . ?
B1 C55 C60 C59 -175.0(4) . . . . ?
B1 C63 C64 C65 -172.9(4) . . . . ?
B1 C63 C68 C67 173.8(4) . . . . ?
B1 C71 C72 C73 176.9(4) . . . . ?
B1 C71 C76 C75 -178.4(4) . . . . ?
N1 C3 C4 N2 -3.1(5) . . . . ?
N1 C5 C6 C7 -179.2(8) . . . . ?
N1 C5 C6 C13 -8.7(13) . . . . ?
N1 C5 C10 C9 179.4(5) . . . . ?
N1 C5 C10 C11 3.3(8) . . . . ?
N2 C15 C16 C17 175.1(4) . . . . ?
N2 C15 C16 C23 -6.1(6) . . . . ?
N2 C15 C20 C19 -176.6(4) . . . . ?
N2 C15 C20 C21 2.7(6) . . . . ?
N3 C25 C26 N4 18.6(6) . . . . ?
N3 C27 C28 C29 179.7(4) . . . . ?
N3 C27 C28 C35 0.3(7) . . . . ?
N3 C27 C32 C31 179.9(5) . . . . ?
N3 C27 C32 C33 -1.5(7) . . . . ?
N4 C37 C38 C39 -179.2(4) . . . . ?
N4 C37 C38 C45 -0.3(7) . . . . ?
N4 C37 C42 C41 178.6(4) . . . . ?
N4 C37 C42 C43 -3.4(7) . . . . ?
C1 N1 C3 C4 1.7(6) . . . . ?
C1 N1 C5 C6 92.0(8) . . . . ?
C1 N1 C5 C10 -91.2(6) . . . . ?
C1 N2 C4 C3 3.9(5) . . . . ?
C1 N2 C15 C16 77.1(6) . . . . ?
C1 N2 C15 C20 -106.7(5) . . . . ?
C2 N3 C25 C26 -16.7(6) . . . . ?
C2 N3 C27 C28 -74.7(6) . . . . ?
C2 N3 C27 C32 105.0(6) . . . . ?
C2 N4 C26 C25 -17.3(6) . . . . ?
C2 N4 C37 C38 -71.8(6) . . . . ?
C2 N4 C37 C42 108.9(6) . . . . ?
C3 N1 C1 Fe1 -179.4(3) . . . . ?
C3 N1 C1 N2 0.6(6) . . . . ?
C3 N1 C5 C6 -92.3(8) . . . . ?
C3 N1 C5 C10 84.5(7) . . . . ?
C4 N2 C1 Fe1 177.1(3) . . . . ?
C4 N2 C1 N1 -2.9(5) . . . . ?
C4 N2 C15 C16 -92.3(5) . . . . ?
C4 N2 C15 C20 83.9(5) . . . . ?
C5 N1 C1 Fe1 -3.3(6) . . . . ?
C5 N1 C1 N2 176.7(4) . . . . ?
C5 N1 C3 C4 -174.3(4) . . . . ?
C5 C6 C7 C8 -3.2(17) . . . . ?
C5 C6 C13 C14 146.5(10) . . . . ?
C5 C10 C11 C12 -147.7(7) . . . . ?
C6 C5 C10 C9 -3.8(10) . . . . ?
C6 C5 C10 C11 -179.9(7) . . . . ?
C6 C7 C8 C9 2.2(17) . . . . ?
C7 C6 C13 C14 -43.2(15) . . . . ?
C7 C8 C9 C10 -1.9(14) . . . . ?
C8 C9 C10 C5 2.7(10) . . . . ?
C8 C9 C10 C11 178.8(7) . . . . ?
C9 C10 C11 C12 36.3(9) . . . . ?
C10 C5 C6 C7 4.0(14) . . . . ?
C10 C5 C6 C13 174.5(8) . . . . ?
C13 C6 C7 C8 -173.7(10) . . . . ?
C15 N2 C1 Fe1 7.0(7) . . . . ?
C15 N2 C1 N1 -173.0(4) . . . . ?
C15 N2 C4 C3 174.4(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C23 C24 163.6(4) . . . . ?
C15 C20 C21 C22 175.2(5) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
C16 C15 C20 C21 178.7(4) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C16 C23 C24 -17.6(7) . . . . ?
C17 C18 C19 C20 -3.3(8) . . . . ?
C18 C19 C20 C15 2.7(8) . . . . ?
C18 C19 C20 C21 -176.5(5) . . . . ?
C19 C20 C21 C22 -5.6(8) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
C20 C15 C16 C23 177.9(4) . . . . ?
C23 C16 C17 C18 -178.5(5) . . . . ?
C25 N3 C2 Fe1 -172.5(4) . . . . ?
C25 N3 C2 N4 6.5(6) . . . . ?
C25 N3 C27 C28 94.3(6) . . . . ?
C25 N3 C27 C32 -85.9(6) . . . . ?
C26 N4 C2 Fe1 -173.3(4) . . . . ?
C26 N4 C2 N3 7.6(6) . . . . ?
C26 N4 C37 C38 92.2(6) . . . . ?
C26 N4 C37 C42 -87.2(6) . . . . ?
C27 N3 C2 Fe1 -2.7(8) . . . . ?
C27 N3 C2 N4 176.4(5) . . . . ?
C27 N3 C25 C26 173.2(5) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C27 C28 C35 C36 103.9(6) . . . . ?
C27 C32 C33 C34 -173.3(7) . . . . ?
C28 C27 C32 C31 -0.3(8) . . . . ?
C28 C27 C32 C33 178.2(5) . . . . ?
C28 C29 C30 C31 2.7(9) . . . . ?
C29 C28 C35 C36 -75.5(6) . . . . ?
C29 C30 C31 C32 -3.1(10) . . . . ?
C30 C31 C32 C27 1.9(9) . . . . ?
C30 C31 C32 C33 -176.6(6) . . . . ?
C31 C32 C33 C34 5.2(11) . . . . ?
C32 C27 C28 C29 0.0(7) . . . . ?
C32 C27 C28 C35 -179.5(5) . . . . ?
C35 C28 C29 C30 178.4(5) . . . . ?
C37 N4 C2 Fe1 -8.2(7) . . . . ?
C37 N4 C2 N3 172.7(5) . . . . ?
C37 N4 C26 C25 177.4(5) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C37 C38 C45 C46 -161.6(5) . . . . ?
C37 C42 C43 C44 -85.8(7) . . . . ?
C38 C37 C42 C41 -0.7(8) . . . . ?
C38 C37 C42 C43 177.4(5) . . . . ?
C38 C39 C40 C41 -0.3(9) . . . . ?
C39 C38 C45 C46 17.2(8) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C40 C41 C42 C37 0.7(8) . . . . ?
C40 C41 C42 C43 -177.3(6) . . . . ?
C41 C42 C43 C44 92.2(7) . . . . ?
C42 C37 C38 C39 0.1(8) . . . . ?
C42 C37 C38 C45 179.0(5) . . . . ?
C45 C38 C39 C40 -178.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.263 0.188 0.235 13.0 0.0 ?
2 0.433 0.286 0.558 11.8 0.0 ?
3 0.567 0.714 0.442 11.8 0.0 ?
4 0.737 0.812 0.765 13.0 0.0 ?

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

data_5+Et2O
_audit_block_doi                 10.5517/cc1jwh0x
_database_code_depnum_ccdc_archive 'CCDC 1426589'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.5b01522 2015
_audit_update_record             
;
2015-09-22 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H60 Fe N4 O, C24 H20 B, C4 H10 O'
_chemical_formula_sum            'C74 H90 B Fe N4 O2'
_chemical_formula_weight         1134.15
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.0956(15)
_cell_length_b                   18.1551(19)
_cell_length_c                   13.6087(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.873(2)
_cell_angle_gamma                90
_cell_volume                     3233.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    130
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.9052.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10606
_reflns_number_total             19485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         19485
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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:
 C3(H3A,H3B), C4(H4A,H4B), C23(H23A,H23B), C24(H24A,H24B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C71(H71A,H71B), C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C27(H27), C29(H29), C36(H36), C38(H38),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30188(5) -0.74507(3) 0.16858(5) 0.02350(16) Uani 1 1 d . . . . .
O1 O 0.2061(3) -0.8344(2) 0.2119(3) 0.0395(9) Uani 1 1 d . . . . .
N1 N 0.4255(3) -0.8686(2) 0.0923(3) 0.0260(9) Uani 1 1 d . . . . .
N2 N 0.3957(3) -0.7868(2) -0.0214(3) 0.0281(10) Uani 1 1 d . . . . .
N3 N 0.1522(3) -0.6385(2) 0.2523(3) 0.0278(9) Uani 1 1 d . . . . .
N4 N 0.3078(3) -0.6124(2) 0.2982(3) 0.0267(9) Uani 1 1 d . . . . .
C1 C 0.3779(4) -0.8035(2) 0.0731(3) 0.0239(10) Uani 1 1 d . . . . .
C2 C 0.2500(4) -0.6621(2) 0.2484(3) 0.0220(10) Uani 1 1 d . . . . .
C3 C 0.4902(5) -0.8932(3) 0.0117(4) 0.0387(14) Uani 1 1 d . . . . .
H3A H 0.4776 -0.9456 -0.0047 0.046 Uiso 1 1 calc R . . . .
H3B H 0.5636 -0.8863 0.0289 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4558(5) -0.8431(3) -0.0720(4) 0.0401(15) Uani 1 1 d . . . . .
H4A H 0.5150 -0.8208 -0.1044 0.048 Uiso 1 1 calc R . . . .
H4B H 0.4133 -0.8700 -0.1216 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4427(4) -0.8967(2) 0.1897(3) 0.0229(10) Uani 1 1 d . . . . .
C6 C 0.3999(4) -0.9644(2) 0.2150(4) 0.0276(11) Uani 1 1 d . . . . .
C7 C 0.4210(4) -0.9914(3) 0.3092(4) 0.0354(13) Uani 1 1 d . . . . .
H7 H 0.3921 -1.0371 0.3277 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4826(4) -0.9540(3) 0.3767(4) 0.0327(12) Uani 1 1 d . . . . .
C9 C 0.5221(4) -0.8870(3) 0.3490(4) 0.0295(11) Uani 1 1 d . . . . .
H9 H 0.5620 -0.8597 0.3958 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5060(4) -0.8580(2) 0.2560(4) 0.0251(11) Uani 1 1 d . . . . .
C11 C 0.5584(4) -0.7881(3) 0.2290(4) 0.0333(12) Uani 1 1 d . . . . .
H11A H 0.5117 -0.7465 0.2373 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.5783 -0.7907 0.1603 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.6194 -0.7813 0.2716 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.5080(6) -0.9862(3) 0.4767(4) 0.0541(18) Uani 1 1 d . . . . .
H12A H 0.4606 -0.9668 0.5245 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.5781 -0.9728 0.4969 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.5019 -1.0400 0.4737 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.3344(4) -1.0073(3) 0.1440(4) 0.0384(13) Uani 1 1 d . . . . .
H13A H 0.3775 -1.0397 0.1052 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.2969 -0.9734 0.1000 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.2858 -1.0372 0.1801 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.3642(4) -0.7200(2) -0.0688(3) 0.0265(11) Uani 1 1 d . . . . .
C15 C 0.4266(4) -0.6580(3) -0.0563(4) 0.0290(12) Uani 1 1 d . . . . .
C16 C 0.3968(4) -0.5938(3) -0.1051(4) 0.0339(12) Uani 1 1 d . . . . .
H16 H 0.4371 -0.5507 -0.0960 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3111(4) -0.5905(3) -0.1661(4) 0.0371(13) Uani 1 1 d . . . . .
C18 C 0.2525(4) -0.6536(3) -0.1773(4) 0.0353(13) Uani 1 1 d . . . . .
H18 H 0.1936 -0.6522 -0.2198 0.042 Uiso 1 1 calc R . . . .
C19 C 0.2769(4) -0.7184(3) -0.1287(4) 0.0313(12) Uani 1 1 d . . . . .
C20 C 0.2095(5) -0.7852(3) -0.1401(5) 0.0506(16) Uani 1 1 d . . . . .
H20A H 0.2494 -0.8263 -0.1655 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.1525 -0.7742 -0.1861 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.1829 -0.7987 -0.0761 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.2835(5) -0.5201(3) -0.2185(5) 0.0487(16) Uani 1 1 d . . . . .
H21A H 0.2358 -0.4920 -0.1792 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.2513 -0.5316 -0.2827 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.3455 -0.4910 -0.2277 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.5232(4) -0.6613(3) 0.0048(4) 0.0428(14) Uani 1 1 d . . . . .
H22A H 0.5080 -0.6771 0.0716 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.5549 -0.6124 0.0071 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.5702 -0.6965 -0.0243 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.1439(4) -0.5640(3) 0.2955(4) 0.0335(13) Uani 1 1 d . . . . .
H23A H 0.0883 -0.5616 0.3430 0.040 Uiso 1 1 calc R . . . .
H23B H 0.1320 -0.5262 0.2440 0.040 Uiso 1 1 calc R . . . .
C24 C 0.2474(4) -0.5546(3) 0.3464(4) 0.0366(14) Uani 1 1 d . . . . .
H24A H 0.2758 -0.5049 0.3347 0.044 Uiso 1 1 calc R . . . .
H24B H 0.2441 -0.5632 0.4180 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0653(4) -0.6718(2) 0.2059(4) 0.0234(10) Uani 1 1 d . . . . .
C26 C -0.0086(4) -0.7036(3) 0.2642(4) 0.0297(12) Uani 1 1 d . . . . .
C27 C -0.0949(4) -0.7332(3) 0.2185(4) 0.0304(12) Uani 1 1 d . . . . .
H27 H -0.1457 -0.7544 0.2579 0.036 Uiso 1 1 calc R . . . .
C28 C -0.1100(4) -0.7331(3) 0.1175(4) 0.0323(12) Uani 1 1 d . . . . .
C29 C -0.0350(4) -0.7018(3) 0.0614(4) 0.0301(11) Uani 1 1 d . . . . .
H29 H -0.0435 -0.7021 -0.0082 0.036 Uiso 1 1 calc R . . . .
C30 C 0.0519(4) -0.6703(3) 0.1039(4) 0.0275(11) Uani 1 1 d . . . . .
C31 C 0.1312(4) -0.6361(3) 0.0411(4) 0.0406(14) Uani 1 1 d . . . . .
H31A H 0.1905 -0.6688 0.0386 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.1524 -0.5886 0.0693 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.1025 -0.6285 -0.0255 0.061 Uiso 1 1 calc GR . . . .
C32 C -0.2058(4) -0.7637(3) 0.0695(4) 0.0459(16) Uani 1 1 d . . . . .
H32A H -0.2291 -0.8062 0.1071 0.069 Uiso 1 1 calc GR . . . .
H32B H -0.1918 -0.7792 0.0022 0.069 Uiso 1 1 calc GR . . . .
H32C H -0.2590 -0.7257 0.0676 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.0028(4) -0.7065(3) 0.3749(4) 0.0426(14) Uani 1 1 d . . . . .
H33A H -0.0281 -0.6624 0.4031 0.064 Uiso 1 1 calc GR . . . .
H33B H 0.0755 -0.7084 0.3943 0.064 Uiso 1 1 calc GR . . . .
H33C H -0.0315 -0.7505 0.3992 0.064 Uiso 1 1 calc GR . . . .
C34 C 0.4123(4) -0.6245(3) 0.3299(3) 0.0247(11) Uani 1 1 d . . . . .
C35 C 0.4888(4) -0.5844(3) 0.2853(4) 0.0253(11) Uani 1 1 d . . . . .
C36 C 0.5873(4) -0.5938(3) 0.3217(4) 0.0296(12) Uani 1 1 d . . . . .
H36 H 0.6407 -0.5673 0.2919 0.036 Uiso 1 1 calc R . . . .
C37 C 0.6120(4) -0.6398(3) 0.3994(4) 0.0313(12) Uani 1 1 d . . . . .
C38 C 0.5344(4) -0.6794(3) 0.4415(4) 0.0318(12) Uani 1 1 d . . . . .
H38 H 0.5505 -0.7118 0.4944 0.038 Uiso 1 1 calc R . . . .
C39 C 0.4341(4) -0.6728(3) 0.4083(4) 0.0281(11) Uani 1 1 d . . . . .
C40 C 0.3507(4) -0.7151(3) 0.4562(4) 0.0417(14) Uani 1 1 d . . . . .
H40A H 0.3805 -0.7565 0.4934 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.3025 -0.7338 0.4056 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.3147 -0.6826 0.5010 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.7205(4) -0.6464(3) 0.4391(5) 0.0482(16) Uani 1 1 d . . . . .
H41A H 0.7552 -0.6862 0.4047 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.7202 -0.6575 0.5096 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.7566 -0.5999 0.4288 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.4650(4) -0.5319(3) 0.2028(4) 0.0379(13) Uani 1 1 d . . . . .
H42A H 0.4268 -0.4898 0.2277 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.4238 -0.5570 0.1516 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.5288 -0.5146 0.1752 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.1928(5) -0.8583(3) 0.3111(4) 0.0396(14) Uani 1 1 d . . . . .
H43A H 0.1576 -0.8200 0.3492 0.048 Uiso 1 1 calc R . . . .
H43B H 0.2596 -0.8692 0.3440 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1282(5) -0.9272(3) 0.3020(4) 0.0413(15) Uani 1 1 d . . . . .
H44A H 0.0879 -0.9351 0.3615 0.050 Uiso 1 1 calc R . . . .
H44B H 0.1707 -0.9713 0.2905 0.050 Uiso 1 1 calc R . . . .
C45 C 0.0596(4) -0.9097(3) 0.2131(5) 0.0468(16) Uani 1 1 d . . . . .
H45A H -0.0015 -0.8818 0.2324 0.056 Uiso 1 1 calc R . . . .
H45B H 0.0373 -0.9554 0.1788 0.056 Uiso 1 1 calc R . . . .
C46 C 0.1267(4) -0.8632(3) 0.1483(4) 0.0355(13) Uani 1 1 d . . . . .
H46A H 0.1558 -0.8938 0.0959 0.043 Uiso 1 1 calc R . . . .
H46B H 0.0866 -0.8227 0.1173 0.043 Uiso 1 1 calc R . . . .
C47 C 0.8206(4) -0.8531(2) 0.8015(3) 0.0242(10) Uani 1 1 d . . . . .
C48 C 0.7505(4) -0.8948(2) 0.8520(3) 0.0267(11) Uani 1 1 d . . . . .
H48 H 0.6812 -0.8948 0.8291 0.032 Uiso 1 1 calc R . . . .
C49 C 0.7771(4) -0.9363(3) 0.9344(4) 0.0354(13) Uani 1 1 d . . . . .
H49 H 0.7264 -0.9640 0.9663 0.043 Uiso 1 1 calc R . . . .
C50 C 0.8762(4) -0.9374(3) 0.9699(4) 0.0357(13) Uani 1 1 d . . . . .
H50 H 0.8948 -0.9659 1.0262 0.043 Uiso 1 1 calc R . . . .
C51 C 0.9486(4) -0.8964(3) 0.9225(4) 0.0371(13) Uani 1 1 d . . . . .
H51 H 1.0176 -0.8963 0.9465 0.045 Uiso 1 1 calc R . . . .
C52 C 0.9208(4) -0.8556(3) 0.8405(4) 0.0304(12) Uani 1 1 d . . . . .
H52 H 0.9718 -0.8278 0.8091 0.036 Uiso 1 1 calc R . . . .
C53 C 0.8622(4) -0.7296(2) 0.7054(3) 0.0267(11) Uani 1 1 d . . . . .
C54 C 0.8637(4) -0.6840(3) 0.7883(4) 0.0317(12) Uani 1 1 d . . . . .
H54 H 0.8209 -0.6964 0.8409 0.038 Uiso 1 1 calc R . . . .
C55 C 0.9244(4) -0.6219(3) 0.7975(4) 0.0359(14) Uani 1 1 d . . . . .
H55 H 0.9230 -0.5930 0.8555 0.043 Uiso 1 1 calc R . . . .
C56 C 0.9872(4) -0.6019(3) 0.7220(4) 0.0345(13) Uani 1 1 d . . . . .
H56 H 1.0290 -0.5593 0.7276 0.041 Uiso 1 1 calc R . . . .
C57 C 0.9880(4) -0.6448(3) 0.6394(4) 0.0368(13) Uani 1 1 d . . . . .
H57 H 1.0303 -0.6318 0.5868 0.044 Uiso 1 1 calc R . . . .
C58 C 0.9270(4) -0.7074(3) 0.6322(4) 0.0330(12) Uani 1 1 d . . . . .
H58 H 0.9299 -0.7365 0.5743 0.040 Uiso 1 1 calc R . . . .
C59 C 0.8201(4) -0.8525(2) 0.6026(3) 0.0251(11) Uani 1 1 d . . . . .
C60 C 0.9016(4) -0.9018(3) 0.6016(4) 0.0301(12) Uani 1 1 d . . . . .
H60 H 0.9405 -0.9101 0.6608 0.036 Uiso 1 1 calc R . . . .
C61 C 0.9283(4) -0.9394(3) 0.5171(4) 0.0364(13) Uani 1 1 d . . . . .
H61 H 0.9845 -0.9725 0.5196 0.044 Uiso 1 1 calc R . . . .
C62 C 0.8743(4) -0.9291(3) 0.4306(4) 0.0361(13) Uani 1 1 d . . . . .
H62 H 0.8919 -0.9554 0.3732 0.043 Uiso 1 1 calc R . . . .
C63 C 0.7940(4) -0.8802(3) 0.4277(4) 0.0406(14) Uani 1 1 d . . . . .
H63 H 0.7564 -0.8714 0.3679 0.049 Uiso 1 1 calc R . . . .
C64 C 0.7685(4) -0.8437(3) 0.5132(4) 0.0346(13) Uani 1 1 d . . . . .
H64 H 0.7122 -0.8107 0.5101 0.042 Uiso 1 1 calc R . . . .
C65 C 0.6702(4) -0.7847(3) 0.6960(3) 0.0259(11) Uani 1 1 d . . . . .
C66 C 0.6291(4) -0.7157(3) 0.7159(4) 0.0343(13) Uani 1 1 d . . . . .
H66 H 0.6743 -0.6762 0.7317 0.041 Uiso 1 1 calc R . . . .
C67 C 0.5243(4) -0.7025(3) 0.7133(4) 0.0392(14) Uani 1 1 d . . . . .
H67 H 0.4996 -0.6543 0.7262 0.047 Uiso 1 1 calc R . . . .
C68 C 0.4560(4) -0.7584(3) 0.6923(3) 0.0387(15) Uani 1 1 d . . . . .
H68 H 0.3844 -0.7498 0.6921 0.046 Uiso 1 1 calc R . . . .
C69 C 0.4942(4) -0.8272(3) 0.6715(4) 0.0373(13) Uani 1 1 d . . . . .
H69 H 0.4485 -0.8666 0.6568 0.045 Uiso 1 1 calc R . . . .
C70 C 0.5989(4) -0.8395(3) 0.6720(4) 0.0299(12) Uani 1 1 d . . . . .
H70 H 0.6229 -0.8872 0.6552 0.036 Uiso 1 1 calc R . . . .
B2JH B 0.7919(4) -0.8045(3) 0.7012(4) 0.0259(12) Uani 1 1 d . . . . .
O2 O 0.2203(4) -0.9726(3) -0.2519(4) 0.0784(16) Uani 1 1 d . . . . .
C71 C 0.1661(7) -0.9519(6) -0.3355(8) 0.106(3) Uani 1 1 d . . . . .
H71A H 0.1069 -0.9217 -0.3171 0.127 Uiso 1 1 calc R . . . .
H71B H 0.1398 -0.9965 -0.3698 0.127 Uiso 1 1 calc R . . . .
C72 C 0.2287(8) -0.9102(7) -0.4015(8) 0.128(4) Uani 1 1 d . . . . .
H72A H 0.1857 -0.8749 -0.4385 0.192 Uiso 1 1 calc GR . . . .
H72B H 0.2610 -0.9439 -0.4474 0.192 Uiso 1 1 calc GR . . . .
H72C H 0.2816 -0.8835 -0.3633 0.192 Uiso 1 1 calc GR . . . .
C73 C 0.1578(7) -1.0182(5) -0.1871(8) 0.097(3) Uani 1 1 d . . . . .
H73A H 0.0940 -0.9919 -0.1719 0.117 Uiso 1 1 calc R . . . .
H73B H 0.1394 -1.0652 -0.2201 0.117 Uiso 1 1 calc R . . . .
C74 C 0.2178(9) -1.0324(7) -0.0970(7) 0.126(4) Uani 1 1 d . . . . .
H74A H 0.2747 -1.0653 -0.1113 0.190 Uiso 1 1 calc GR . . . .
H74B H 0.1744 -1.0556 -0.0486 0.190 Uiso 1 1 calc GR . . . .
H74C H 0.2447 -0.9858 -0.0706 0.190 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.145(3) . ?
Fe1 C1 1.972(5) . ?
Fe1 C2 1.989(5) . ?
O1 C43 1.433(6) . ?
O1 C46 1.430(6) . ?
N1 C1 1.357(6) . ?
N1 C3 1.476(6) . ?
N1 C5 1.432(6) . ?
N2 C1 1.349(6) . ?
N2 C4 1.474(6) . ?
N2 C14 1.428(6) . ?
N3 C2 1.354(6) . ?
N3 C23 1.480(6) . ?
N3 C25 1.419(6) . ?
N4 C2 1.347(6) . ?
N4 C24 1.480(6) . ?
N4 C34 1.438(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.398(6) . ?
C5 C10 1.396(7) . ?
C6 C7 1.391(7) . ?
C6 C13 1.492(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 C9 1.379(7) . ?
C8 C12 1.508(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(7) . ?
C10 C11 1.494(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.398(7) . ?
C14 C19 1.382(7) . ?
C15 C16 1.392(7) . ?
C15 C22 1.492(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(8) . ?
C17 C18 1.383(8) . ?
C17 C21 1.502(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C19 C20 1.504(7) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.396(7) . ?
C25 C30 1.394(7) . ?
C26 C27 1.381(7) . ?
C26 C33 1.510(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 C29 1.385(7) . ?
C28 C32 1.503(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C30 C31 1.500(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.393(6) . ?
C34 C39 1.403(7) . ?
C35 C36 1.378(7) . ?
C35 C42 1.497(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(7) . ?
C37 C38 1.384(7) . ?
C37 C41 1.509(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(7) . ?
C39 C40 1.501(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.517(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.388(6) . ?
C47 C52 1.400(7) . ?
C47 B2JH 1.658(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(7) . ?
C53 C58 1.390(7) . ?
C53 B2JH 1.642(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.367(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(6) . ?
C59 C64 1.382(7) . ?
C59 B2JH 1.651(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(6) . ?
C65 C70 1.397(7) . ?
C65 B2JH 1.633(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(7) . ?
C70 H70 0.9500 . ?
O2 C71 1.374(10) . ?
O2 C73 1.476(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.449(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.458(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
C1 Fe1 O1 94.95(17) . . ?
C1 Fe1 C2 162.89(18) . . ?
C2 Fe1 O1 102.08(16) . . ?
C43 O1 Fe1 125.3(3) . . ?
C46 O1 Fe1 122.0(3) . . ?
C46 O1 C43 110.5(4) . . ?
C1 N1 C3 113.1(4) . . ?
C1 N1 C5 123.1(4) . . ?
C5 N1 C3 120.2(4) . . ?
C1 N2 C4 113.7(4) . . ?
C1 N2 C14 124.4(4) . . ?
C14 N2 C4 121.9(4) . . ?
C2 N3 C23 112.8(4) . . ?
C2 N3 C25 126.4(4) . . ?
C25 N3 C23 119.9(4) . . ?
C2 N4 C24 113.5(4) . . ?
C2 N4 C34 124.2(4) . . ?
C34 N4 C24 119.5(4) . . ?
N1 C1 Fe1 125.5(3) . . ?
N2 C1 Fe1 127.9(3) . . ?
N2 C1 N1 106.6(4) . . ?
N3 C2 Fe1 127.0(3) . . ?
N4 C2 Fe1 125.8(3) . . ?
N4 C2 N3 106.5(4) . . ?
N1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
N1 C3 C4 102.3(4) . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
N2 C4 C3 102.4(4) . . ?
N2 C4 H4A 111.3 . . ?
N2 C4 H4B 111.3 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 N1 119.4(4) . . ?
C6 C5 C10 121.1(4) . . ?
C10 C5 N1 119.4(4) . . ?
C5 C6 C13 121.7(5) . . ?
C7 C6 C5 117.9(5) . . ?
C7 C6 C13 120.4(5) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(5) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C12 121.1(5) . . ?
C9 C8 C7 117.9(5) . . ?
C9 C8 C12 121.0(5) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(5) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C11 122.4(4) . . ?
C9 C10 C5 118.1(4) . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.0(5) . . ?
C19 C14 N2 120.3(4) . . ?
C19 C14 C15 121.6(4) . . ?
C14 C15 C22 121.2(5) . . ?
C16 C15 C14 117.5(5) . . ?
C16 C15 C22 121.2(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 C21 120.2(5) . . ?
C18 C17 C21 121.8(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(5) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C18 118.2(5) . . ?
C14 C19 C20 121.0(4) . . ?
C18 C19 C20 120.8(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 111.3 . . ?
N3 C23 H23B 111.3 . . ?
N3 C23 C24 102.1(4) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
N4 C24 C23 101.6(4) . . ?
N4 C24 H24A 111.4 . . ?
N4 C24 H24B 111.4 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 N3 119.0(4) . . ?
C30 C25 N3 120.5(4) . . ?
C30 C25 C26 120.5(5) . . ?
C25 C26 C33 122.3(5) . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 C33 119.3(5) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.4(5) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 117.9(5) . . ?
C27 C28 C32 121.5(5) . . ?
C29 C28 C32 120.6(5) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(5) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C31 120.6(5) . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 C31 120.5(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 118.7(4) . . ?
C35 C34 C39 121.8(4) . . ?
C39 C34 N4 119.4(4) . . ?
C34 C35 C42 121.6(5) . . ?
C36 C35 C34 117.2(5) . . ?
C36 C35 C42 121.1(5) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 122.9(5) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C38 118.4(5) . . ?
C36 C37 C41 121.2(5) . . ?
C38 C37 C41 120.4(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C40 121.2(5) . . ?
C38 C39 C34 118.0(5) . . ?
C38 C39 C40 120.8(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 110.8 . . ?
O1 C43 H43B 110.8 . . ?
O1 C43 C44 105.0(4) . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C43 C44 C45 101.9(5) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
C44 C45 C46 103.9(5) . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
O1 C46 C45 106.0(4) . . ?
O1 C46 H46A 110.5 . . ?
O1 C46 H46B 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C48 C47 C52 114.9(4) . . ?
C48 C47 B2JH 124.2(4) . . ?
C52 C47 B2JH 120.8(4) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 123.0(5) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.0(5) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 118.5 . . ?
C51 C52 C47 122.9(5) . . ?
C51 C52 H52 118.5 . . ?
C54 C53 B2JH 120.7(4) . . ?
C58 C53 C54 114.5(4) . . ?
C58 C53 B2JH 124.7(4) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 C53 123.2(5) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.7(5) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(5) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.4 . . ?
C57 C58 C53 123.3(5) . . ?
C57 C58 H58 118.4 . . ?
C60 C59 B2JH 122.6(4) . . ?
C64 C59 C60 114.7(4) . . ?
C64 C59 B2JH 122.5(4) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.5(5) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.2(5) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(5) . . ?
C64 C63 H63 120.4 . . ?
C59 C64 C63 124.0(5) . . ?
C59 C64 H64 118.0 . . ?
C63 C64 H64 118.0 . . ?
C66 C65 C70 115.2(5) . . ?
C66 C65 B2JH 124.9(5) . . ?
C70 C65 B2JH 119.9(4) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.5(5) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.9 . . ?
C69 C68 C67 118.2(5) . . ?
C69 C68 H68 120.9 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.7(5) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 H70 118.7 . . ?
C69 C70 C65 122.6(5) . . ?
C69 C70 H70 118.7 . . ?
C53 B2JH C47 107.5(4) . . ?
C53 B2JH C59 109.0(4) . . ?
C59 B2JH C47 109.7(4) . . ?
C65 B2JH C47 110.3(4) . . ?
C65 B2JH C53 111.4(4) . . ?
C65 B2JH C59 109.0(4) . . ?
C71 O2 C73 111.5(8) . . ?
O2 C71 H71A 109.3 . . ?
O2 C71 H71B 109.3 . . ?
O2 C71 C72 111.7(9) . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C73 H73A 110.1 . . ?
O2 C73 H73B 110.1 . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 O2 107.8(8) . . ?
C74 C73 H73A 110.1 . . ?
C74 C73 H73B 110.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C43 C44 -174.0(4) . . . . ?
Fe1 O1 C46 C45 -165.0(3) . . . . ?
O1 C43 C44 C45 -34.3(6) . . . . ?
N1 C3 C4 N2 12.7(6) . . . . ?
N1 C5 C6 C7 177.8(4) . . . . ?
N1 C5 C6 C13 -1.6(7) . . . . ?
N1 C5 C10 C9 -179.2(4) . . . . ?
N1 C5 C10 C11 -0.8(7) . . . . ?
N2 C14 C15 C16 178.2(4) . . . . ?
N2 C14 C15 C22 -0.1(7) . . . . ?
N2 C14 C19 C18 -176.5(4) . . . . ?
N2 C14 C19 C20 4.0(7) . . . . ?
N3 C23 C24 N4 17.6(5) . . . . ?
N3 C25 C26 C27 177.4(4) . . . . ?
N3 C25 C26 C33 -2.5(7) . . . . ?
N3 C25 C30 C29 -178.5(4) . . . . ?
N3 C25 C30 C31 2.5(7) . . . . ?
N4 C34 C35 C36 175.9(4) . . . . ?
N4 C34 C35 C42 -2.6(7) . . . . ?
N4 C34 C39 C38 -175.7(4) . . . . ?
N4 C34 C39 C40 3.2(7) . . . . ?
C1 N1 C3 C4 -13.4(6) . . . . ?
C1 N1 C5 C6 119.5(5) . . . . ?
C1 N1 C5 C10 -63.8(6) . . . . ?
C1 N2 C4 C3 -9.6(6) . . . . ?
C1 N2 C14 C15 83.5(6) . . . . ?
C1 N2 C14 C19 -99.4(6) . . . . ?
C2 N3 C23 C24 -16.9(6) . . . . ?
C2 N3 C25 C26 113.2(5) . . . . ?
C2 N3 C25 C30 -69.2(6) . . . . ?
C2 N4 C24 C23 -15.1(6) . . . . ?
C2 N4 C34 C35 111.0(5) . . . . ?
C2 N4 C34 C39 -72.6(6) . . . . ?
C3 N1 C1 Fe1 -170.4(4) . . . . ?
C3 N1 C1 N2 7.8(6) . . . . ?
C3 N1 C5 C6 -83.5(6) . . . . ?
C3 N1 C5 C10 93.2(5) . . . . ?
C4 N2 C1 Fe1 179.8(4) . . . . ?
C4 N2 C1 N1 1.6(6) . . . . ?
C4 N2 C14 C15 -93.6(6) . . . . ?
C4 N2 C14 C19 83.5(6) . . . . ?
C5 N1 C1 Fe1 -11.9(7) . . . . ?
C5 N1 C1 N2 166.4(4) . . . . ?
C5 N1 C3 C4 -172.6(4) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C5 C10 C9 -2.6(7) . . . . ?
C6 C5 C10 C11 175.9(4) . . . . ?
C6 C7 C8 C9 1.3(8) . . . . ?
C6 C7 C8 C12 -177.2(5) . . . . ?
C7 C8 C9 C10 -2.8(8) . . . . ?
C8 C9 C10 C5 3.5(7) . . . . ?
C8 C9 C10 C11 -175.0(5) . . . . ?
C10 C5 C6 C7 1.1(7) . . . . ?
C10 C5 C6 C13 -178.3(5) . . . . ?
C12 C8 C9 C10 175.6(5) . . . . ?
C13 C6 C7 C8 179.0(5) . . . . ?
C14 N2 C1 Fe1 2.5(7) . . . . ?
C14 N2 C1 N1 -175.7(4) . . . . ?
C14 N2 C4 C3 167.8(5) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C14 C19 C18 0.6(7) . . . . ?
C15 C14 C19 C20 -179.0(5) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C15 C16 C17 C21 -178.8(5) . . . . ?
C16 C17 C18 C19 0.8(8) . . . . ?
C17 C18 C19 C14 -1.5(7) . . . . ?
C17 C18 C19 C20 178.0(5) . . . . ?
C19 C14 C15 C16 1.1(7) . . . . ?
C19 C14 C15 C22 -177.2(5) . . . . ?
C21 C17 C18 C19 -179.4(5) . . . . ?
C22 C15 C16 C17 176.3(5) . . . . ?
C23 N3 C2 Fe1 -163.6(4) . . . . ?
C23 N3 C2 N4 8.0(5) . . . . ?
C23 N3 C25 C26 -78.6(6) . . . . ?
C23 N3 C25 C30 99.0(5) . . . . ?
C24 N4 C2 Fe1 176.8(4) . . . . ?
C24 N4 C2 N3 5.0(6) . . . . ?
C24 N4 C34 C35 -89.2(6) . . . . ?
C24 N4 C34 C39 87.2(6) . . . . ?
C25 N3 C2 Fe1 5.3(7) . . . . ?
C25 N3 C2 N4 176.9(4) . . . . ?
C25 N3 C23 C24 173.4(4) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
C26 C25 C30 C31 180.0(5) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C26 C27 C28 C32 -178.3(5) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C25 1.7(7) . . . . ?
C28 C29 C30 C31 -179.3(5) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
C30 C25 C26 C33 180.0(5) . . . . ?
C32 C28 C29 C30 177.1(5) . . . . ?
C33 C26 C27 C28 -179.4(5) . . . . ?
C34 N4 C2 Fe1 -22.4(7) . . . . ?
C34 N4 C2 N3 165.9(4) . . . . ?
C34 N4 C24 C23 -176.9(4) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C35 C34 C39 C38 0.6(7) . . . . ?
C35 C34 C39 C40 179.5(4) . . . . ?
C35 C36 C37 C38 1.2(8) . . . . ?
C35 C36 C37 C41 -177.9(5) . . . . ?
C36 C37 C38 C39 -0.9(7) . . . . ?
C37 C38 C39 C34 0.0(7) . . . . ?
C37 C38 C39 C40 -178.8(5) . . . . ?
C39 C34 C35 C36 -0.4(7) . . . . ?
C39 C34 C35 C42 -178.9(5) . . . . ?
C41 C37 C38 C39 178.2(5) . . . . ?
C42 C35 C36 C37 178.0(5) . . . . ?
C43 O1 C46 C45 -0.9(6) . . . . ?
C43 C44 C45 C46 33.3(6) . . . . ?
C44 C45 C46 O1 -20.9(6) . . . . ?
C46 O1 C43 C44 22.5(6) . . . . ?
C47 C48 C49 C50 0.3(8) . . . . ?
C48 C47 C52 C51 0.4(7) . . . . ?
C48 C47 B2JH C53 144.6(4) . . . . ?
C48 C47 B2JH C59 -97.0(5) . . . . ?
C48 C47 B2JH C65 23.0(6) . . . . ?
C48 C49 C50 C51 0.2(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C50 C51 C52 C47 0.1(8) . . . . ?
C52 C47 C48 C49 -0.5(7) . . . . ?
C52 C47 B2JH C53 -36.4(6) . . . . ?
C52 C47 B2JH C59 82.0(5) . . . . ?
C52 C47 B2JH C65 -158.0(4) . . . . ?
C53 C54 C55 C56 0.4(8) . . . . ?
C54 C53 C58 C57 -0.6(8) . . . . ?
C54 C53 B2JH C47 -52.4(6) . . . . ?
C54 C53 B2JH C59 -171.3(4) . . . . ?
C54 C53 B2JH C65 68.5(6) . . . . ?
C54 C55 C56 C57 -0.2(8) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C56 C57 C58 C53 0.8(9) . . . . ?
C58 C53 C54 C55 0.0(7) . . . . ?
C58 C53 B2JH C47 124.7(5) . . . . ?
C58 C53 B2JH C59 5.8(7) . . . . ?
C58 C53 B2JH C65 -114.4(5) . . . . ?
C59 C60 C61 C62 -0.1(8) . . . . ?
C60 C59 C64 C63 -0.1(7) . . . . ?
C60 C59 B2JH C47 -32.6(6) . . . . ?
C60 C59 B2JH C53 84.8(5) . . . . ?
C60 C59 B2JH C65 -153.4(4) . . . . ?
C60 C61 C62 C63 1.0(8) . . . . ?
C61 C62 C63 C64 -1.4(8) . . . . ?
C62 C63 C64 C59 1.0(8) . . . . ?
C64 C59 C60 C61 -0.3(7) . . . . ?
C64 C59 B2JH C47 151.3(5) . . . . ?
C64 C59 B2JH C53 -91.2(5) . . . . ?
C64 C59 B2JH C65 30.5(6) . . . . ?
C65 C66 C67 C68 1.1(8) . . . . ?
C66 C65 C70 C69 -2.4(7) . . . . ?
C66 C65 B2JH C47 105.0(5) . . . . ?
C66 C65 B2JH C53 -14.3(7) . . . . ?
C66 C65 B2JH C59 -134.5(5) . . . . ?
C66 C67 C68 C69 -1.6(8) . . . . ?
C67 C68 C69 C70 0.1(8) . . . . ?
C68 C69 C70 C65 2.0(8) . . . . ?
C70 C65 C66 C67 0.9(7) . . . . ?
C70 C65 B2JH C47 -73.7(5) . . . . ?
C70 C65 B2JH C53 167.0(4) . . . . ?
C70 C65 B2JH C59 46.7(6) . . . . ?
B2JH C47 C48 C49 178.4(4) . . . . ?
B2JH C47 C52 C51 -178.7(5) . . . . ?
B2JH C53 C54 C55 177.4(5) . . . . ?
B2JH C53 C58 C57 -177.9(5) . . . . ?
B2JH C59 C60 C61 -176.7(4) . . . . ?
B2JH C59 C64 C63 176.2(5) . . . . ?
B2JH C65 C66 C67 -177.9(5) . . . . ?
B2JH C65 C70 C69 176.4(5) . . . . ?
C71 O2 C73 C74 -175.3(8) . . . . ?
C73 O2 C71 C72 -177.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
