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

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

data_Comp1_20K
_database_code_depnum_ccdc_archive 'CCDC 1889870'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H34 Fe N10, C6 H14 O, 2(B F4), C H4 O, C O, O'
_chemical_formula_sum            'C52 H52 B2 F8 Fe N10 O4'
_chemical_formula_weight         1110.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0116 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0197 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2361 1.5553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0028 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0307 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   31.8358(9)
_cell_length_b                   16.2318(6)
_cell_length_c                   24.1500(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.0380(10)
_cell_angle_gamma                90
_cell_volume                     10692.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    20(2)
_cell_measurement_reflns_used    18064
_cell_measurement_theta_min      2.055
_cell_measurement_theta_max      37.115

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0028
_exptl_absorpt_correction_T_max  0.3499
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      20(2)
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            18898
_diffrn_reflns_av_unetI/netI     0.2552
_diffrn_reflns_av_R_equivalents  0.2033
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         37.040
_diffrn_reflns_theta_full        36.870
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measured_fraction_theta_full 0.739
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_Laue_measured_fraction_full 0.739
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_point_group_measured_fraction_full 0.739
_reflns_number_total             7220
_reflns_number_gt                4475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku RAPID Auto'
_computing_cell_refinement       'Rigaku RAPID Auto'
_computing_data_reduction        'Rigaku RAPID Auto'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7220
_refine_ls_number_parameters     760
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.3069
_refine_ls_wR_factor_gt          0.2814
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32505(3) 0.40800(5) 0.40291(3) 0.0631(4) Uani 1 1 d . . . . .
N1 N 0.3171(2) 0.3309(3) 0.4670(2) 0.0661(14) Uani 1 1 d D . . . .
C1 C 0.3087(2) 0.3339(3) 0.5179(2) 0.0655(17) Uani 1 1 d D . . . .
C2 C 0.2970(3) 0.3990(4) 0.5448(3) 0.079(2) Uani 1 1 d D . . . .
H1 H 0.294203 0.453660 0.529290 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2897(3) 0.3813(4) 0.5948(3) 0.083(2) Uani 1 1 d D . . . .
H2 H 0.282353 0.424714 0.614875 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2930(3) 0.2998(5) 0.6170(3) 0.083(2) Uani 1 1 d D . . . .
H3 H 0.286984 0.290257 0.651168 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3042(2) 0.2339(4) 0.5919(3) 0.078(2) Uani 1 1 d D . . . .
H4 H 0.306416 0.179127 0.607038 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3125(2) 0.2549(4) 0.5408(3) 0.0696(17) Uani 1 1 d D . . . .
N2 N 0.3236(2) 0.2030(3) 0.5035(2) 0.0744(16) Uani 1 1 d D . . . .
H49 H 0.328285 0.149384 0.507574 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3255(2) 0.2523(3) 0.4607(3) 0.0663(17) Uani 1 1 d . . . . .
C8 C 0.3342(3) 0.2274(3) 0.4098(3) 0.0700(18) Uani 1 1 d . . . . .
C9 C 0.3402(3) 0.1488(4) 0.3934(3) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.338734 0.102085 0.416041 0.110 Uiso 1 1 calc R U . . .
C10 C 0.3485(4) 0.1402(4) 0.3425(4) 0.107(3) Uani 1 1 d . . . . .
H14 H 0.352614 0.086725 0.329974 0.128 Uiso 1 1 calc R U . . .
C11 C 0.3510(3) 0.2071(4) 0.3103(3) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.356037 0.200904 0.275052 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3458(3) 0.2850(4) 0.3304(3) 0.080(2) Uani 1 1 d . . . . .
N3 N 0.3354(2) 0.2940(3) 0.3774(2) 0.0661(14) Uani 1 1 d . . . . .
N4 N 0.33869(19) 0.4308(3) 0.3285(2) 0.0656(14) Uani 1 1 d . . . . .
N5 N 0.35012(19) 0.4950(3) 0.3035(2) 0.0720(15) Uani 1 1 d . . . . .
H50 H 0.346835 0.546760 0.311511 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3501(2) 0.3638(4) 0.3054(3) 0.0699(18) Uani 1 1 d . . . . .
C14 C 0.3676(3) 0.3864(4) 0.2649(3) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.377599 0.351122 0.242408 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3671(3) 0.4721(4) 0.2650(3) 0.077(2) Uani 1 1 d . . . . .
C16 C 0.3855(3) 0.5295(4) 0.2351(3) 0.0774(19) Uani 1 1 d . . . . .
C17 C 0.3962(3) 0.4989(4) 0.1898(3) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.389930 0.442852 0.176562 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4161(3) 0.5520(4) 0.1645(3) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.424126 0.530859 0.134399 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4249(3) 0.6338(4) 0.1810(3) 0.081(2) Uani 1 1 d . . . . .
C20 C 0.4133(3) 0.6631(4) 0.2250(3) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.418474 0.719663 0.236851 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3944(3) 0.6115(4) 0.2522(3) 0.0759(19) Uani 1 1 d . . . . .
H20 H 0.387402 0.632812 0.283243 0.091 Uiso 1 1 calc R U . . .
C22 C 0.4458(3) 0.6893(4) 0.1509(3) 0.092(2) Uani 1 1 d . . . . .
H35 H 0.477522 0.667540 0.160089 0.138 Uiso 1 1 calc R U . . .
H36 H 0.450332 0.744872 0.168929 0.138 Uiso 1 1 calc R U . . .
H37 H 0.423195 0.691443 0.103986 0.138 Uiso 1 1 calc R U . . .
N6 N 0.3984(5) 0.4250(13) 0.4713(10) 0.062(5) Uani 0.51(3) 1 d D U P A 1
C23 C 0.4446(6) 0.3906(15) 0.4928(9) 0.071(6) Uani 0.51(3) 1 d D U P A 1
C24 C 0.4595(5) 0.3223(14) 0.4730(9) 0.081(5) Uani 0.51(3) 1 d D U P A 1
H41 H 0.436371 0.287033 0.439848 0.097 Uiso 0.51(3) 1 calc R U P A 1
C25 C 0.5097(6) 0.3071(15) 0.5032(9) 0.087(6) Uani 0.51(3) 1 d D U P A 1
H42 H 0.521377 0.262199 0.489702 0.104 Uiso 0.51(3) 1 calc R U P A 1
C26 C 0.5427(6) 0.3582(17) 0.5537(9) 0.089(7) Uani 0.51(3) 1 d D U P A 1
H43 H 0.576705 0.347192 0.572787 0.106 Uiso 0.51(3) 1 calc R U P A 1
C27 C 0.5290(7) 0.423(2) 0.5771(14) 0.104(10) Uani 0.51(3) 1 d D U P A 1
H44 H 0.551573 0.453698 0.614148 0.125 Uiso 0.51(3) 1 calc R U P A 1
C28 C 0.4784(6) 0.4396(15) 0.5412(8) 0.078(5) Uani 0.51(3) 1 d D U P A 1
N7 N 0.4541(8) 0.5065(15) 0.5495(9) 0.084(8) Uani 0.51(3) 1 d D U P A 1
H51 H 0.469611 0.544577 0.579183 0.101 Uiso 0.51(3) 1 calc R U P A 1
C29 C 0.3997(4) 0.5080(6) 0.5039(3) 0.096(3) Uani 1 1 d . . . . .
C30 C 0.3573(3) 0.5537(5) 0.4870(3) 0.084(2) Uani 1 1 d . . . . .
C31 C 0.3535(4) 0.6242(5) 0.5170(4) 0.104(3) Uani 1 1 d . . . . .
H5 H 0.381488 0.648929 0.552492 0.125 Uiso 1 1 calc R U . . .
C32 C 0.3065(4) 0.6568(5) 0.4923(4) 0.110(3) Uani 1 1 d . . . . .
H6 H 0.301846 0.702932 0.512727 0.132 Uiso 1 1 calc R U . . .
C33 C 0.2674(3) 0.6230(4) 0.4391(3) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.236075 0.648156 0.420803 0.113 Uiso 1 1 calc R U . . .
C34 C 0.2730(3) 0.5533(4) 0.4121(3) 0.0745(19) Uani 1 1 d . . . . .
N8 N 0.3180(2) 0.5186(3) 0.4363(2) 0.0806(18) Uani 1 1 d . . . . .
N9 N 0.2509(2) 0.4335(3) 0.3462(2) 0.0711(15) Uani 1 1 d . . . . .
N10 N 0.2094(2) 0.3992(3) 0.2974(2) 0.0761(17) Uani 1 1 d . . . . .
H52 H 0.208769 0.351114 0.280118 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2358(3) 0.5050(3) 0.3590(3) 0.075(2) Uani 1 1 d . . . . .
C36 C 0.1858(3) 0.5164(4) 0.3186(3) 0.0777(19) Uani 1 1 d . . . . .
H8 H 0.166762 0.561803 0.318114 0.093 Uiso 1 1 calc R U . . .
C37 C 0.1690(3) 0.4462(4) 0.2781(3) 0.078(2) Uani 1 1 d . . . . .
C38 C 0.1210(3) 0.4224(4) 0.2280(3) 0.078(2) Uani 1 1 d . . . . .
C39 C 0.0838(4) 0.4791(5) 0.2050(4) 0.128(3) Uani 1 1 d . . . . .
H9 H 0.091225 0.533719 0.221384 0.154 Uiso 1 1 calc R U . . .
C40 C 0.0342(3) 0.4591(5) 0.1573(4) 0.116(3) Uani 1 1 d . . . . .
H10 H 0.008486 0.497810 0.144492 0.139 Uiso 1 1 calc R U . . .
C41 C 0.0252(3) 0.3796(5) 0.1301(3) 0.103(3) Uani 1 1 d . . . . .
C42 C 0.0624(3) 0.3243(5) 0.1527(3) 0.093(2) Uani 1 1 d . . . . .
H11 H 0.056179 0.270261 0.135123 0.112 Uiso 1 1 calc R U . . .
C43 C 0.1086(3) 0.3454(4) 0.2002(3) 0.094(2) Uani 1 1 d . . . . .
H12 H 0.133574 0.304750 0.214928 0.113 Uiso 1 1 calc R U . . .
C44 C -0.0282(3) 0.3588(5) 0.0739(4) 0.117(3) Uani 1 1 d . . . . .
H38 H -0.034003 0.383761 0.033660 0.176 Uiso 1 1 calc R U . . .
H39 H -0.051897 0.380662 0.084571 0.176 Uiso 1 1 calc R U . . .
H40 H -0.032067 0.298868 0.068602 0.176 Uiso 1 1 calc R U . . .
N11 N 0.3968(6) 0.4528(14) 0.4728(13) 0.075(7) Uani 0.49(3) 1 d D U P A 2
C45 C 0.4450(7) 0.4237(12) 0.5041(9) 0.071(5) Uani 0.49(3) 1 d D U P A 2
C46 C 0.4656(6) 0.3589(13) 0.4888(8) 0.069(5) Uani 0.49(3) 1 d D U P A 2
H45 H 0.445765 0.322723 0.454002 0.082 Uiso 0.49(3) 1 calc R U P A 2
C47 C 0.5163(6) 0.3486(13) 0.5261(9) 0.075(5) Uani 0.49(3) 1 d D U P A 2
H46 H 0.531429 0.302019 0.519816 0.090 Uiso 0.49(3) 1 calc R U P A 2
C48 C 0.5444(7) 0.4073(17) 0.5727(11) 0.070(6) Uani 0.49(3) 1 d D U P A 2
H47 H 0.579068 0.401235 0.595203 0.085 Uiso 0.49(3) 1 calc R U P A 2
C49 C 0.5257(5) 0.4728(12) 0.5883(6) 0.063(5) Uani 0.49(3) 1 d D U P A 2
H48 H 0.545670 0.510927 0.621509 0.075 Uiso 0.49(3) 1 calc R U P A 2
C50 C 0.4741(6) 0.4791(16) 0.5508(11) 0.069(7) Uani 0.49(3) 1 d D U P A 2
N12 N 0.4442(6) 0.5404(12) 0.5536(10) 0.061(4) Uani 0.49(3) 1 d D U P A 2
H53 H 0.451037 0.584321 0.578098 0.074 Uiso 0.49(3) 1 calc R U P A 2
B1 B 0.2142(4) 0.1856(5) 0.2098(4) 0.090(3) Uani 1 1 d . . . . .
F1 F 0.21807(18) 0.2504(3) 0.2474(2) 0.1225(17) Uani 1 1 d . . . . .
F2 F 0.2317(2) 0.1166(4) 0.2446(4) 0.202(4) Uani 1 1 d . . . . .
F3 F 0.2399(2) 0.2038(3) 0.1801(2) 0.1258(18) Uani 1 1 d . . . . .
F4 F 0.16641(19) 0.1667(3) 0.1656(2) 0.1190(17) Uani 1 1 d . . . . .
B2 B 0.1156(5) 0.7111(5) 0.3457(4) 0.092(3) Uani 1 1 d . . . . .
F5 F 0.1553(2) 0.6900(3) 0.3974(2) 0.140(2) Uani 1 1 d . . . . .
F6 F 0.1083(2) 0.6764(3) 0.2911(2) 0.1169(16) Uani 1 1 d . . . . .
F7 F 0.0760(3) 0.6719(5) 0.3494(4) 0.203(4) Uani 1 1 d . . . . .
F8 F 0.1050(2) 0.7920(2) 0.3376(2) 0.134(2) Uani 1 1 d . . . . .
O1 O 0.3382(2) -0.0698(3) 0.4391(2) 0.1001(18) Uani 1 1 d . . . . .
C51 C 0.3801(4) -0.1114(6) 0.4423(4) 0.117(3) Uani 1 1 d . . . . .
H21 H 0.372130 -0.121738 0.397123 0.140 Uiso 1 1 calc R U . . .
C52 C 0.4239(4) -0.0538(7) 0.4744(5) 0.154(4) Uani 1 1 d . . . . .
H22 H 0.416147 -0.002721 0.449385 0.230 Uiso 1 1 calc R U . . .
H23 H 0.452186 -0.080447 0.476125 0.230 Uiso 1 1 calc R U . . .
H24 H 0.431660 -0.041201 0.518370 0.230 Uiso 1 1 calc R U . . .
C53 C 0.3878(5) -0.1909(7) 0.4745(8) 0.187(6) Uani 1 1 d . . . . .
H25 H 0.413221 -0.185381 0.520192 0.281 Uiso 1 1 calc R U . . .
H26 H 0.398297 -0.231429 0.453930 0.281 Uiso 1 1 calc R U . . .
H27 H 0.357175 -0.209218 0.470824 0.281 Uiso 1 1 calc R U . . .
C54 C 0.2929(4) -0.1048(5) 0.3922(4) 0.107(3) Uani 1 1 d . . . . .
H28 H 0.298598 -0.161754 0.381781 0.128 Uiso 1 1 calc R U . . .
C55 C 0.2625(4) -0.1095(6) 0.4251(5) 0.122(3) Uani 1 1 d . . . . .
H29 H 0.280415 -0.141692 0.465028 0.183 Uiso 1 1 calc R U . . .
H30 H 0.230997 -0.135967 0.395932 0.183 Uiso 1 1 calc R U . . .
H31 H 0.256840 -0.053695 0.435438 0.183 Uiso 1 1 calc R U . . .
C56 C 0.2702(3) -0.0538(6) 0.3325(4) 0.119(3) Uani 1 1 d . . . . .
H32 H 0.262997 0.001264 0.342062 0.179 Uiso 1 1 calc R U . . .
H33 H 0.239765 -0.079881 0.299288 0.179 Uiso 1 1 calc R U . . .
H34 H 0.292996 -0.049220 0.316716 0.179 Uiso 1 1 calc R U . . .
O2 O 0.3488(2) 0.0426(3) 0.5260(2) 0.0958(16) Uani 1 1 d . . . . .
H54 H 0.345222 0.003147 0.501368 0.144 Uiso 1 1 calc R U . . .
C57 C 0.3657(5) 0.0132(6) 0.5873(5) 0.190(7) Uani 1 1 d . . . . .
H55 H 0.381654 -0.040179 0.592524 0.285 Uiso 1 1 calc R U . . .
H56 H 0.338093 0.006685 0.594191 0.285 Uiso 1 1 calc R U . . .
H57 H 0.389338 0.052310 0.618995 0.285 Uiso 1 1 calc R U . . .
O3 O 0.4789(3) 0.6579(3) 0.6323(4) 0.184(3) Uiso 1 1 d D . . . .
C58 C 0.5056(7) 0.6191(14) 0.6950(11) 0.260(9) Uiso 1 1 d . . . . .
O4 O 0.5150(4) 0.8030(4) 0.6364(10) 0.489(14) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.027(6) . ?
Fe1 N3 2.030(5) . ?
Fe1 N6 2.070(14) . ?
Fe1 N9 2.070(6) . ?
Fe1 N4 2.088(5) . ?
Fe1 N1 2.104(5) . ?
Fe1 N11 2.150(19) . ?
N1 C7 1.328(7) . ?
N1 C1 1.386(7) . ?
C1 C6 1.378(8) . ?
C1 C2 1.389(8) . ?
C2 C3 1.373(9) . ?
C2 H1 0.9500 . ?
C3 C4 1.411(9) . ?
C3 H2 0.9500 . ?
C4 C5 1.366(9) . ?
C4 H3 0.9500 . ?
C5 C6 1.429(8) . ?
C5 H4 0.9500 . ?
C6 N2 1.404(7) . ?
N2 C7 1.333(7) . ?
N2 H49 0.8800 . ?
C7 C8 1.450(8) . ?
C8 N3 1.348(7) . ?
C8 C9 1.379(8) . ?
C9 C10 1.393(10) . ?
C9 H13 0.9500 . ?
C10 C11 1.360(9) . ?
C10 H14 0.9500 . ?
C11 C12 1.394(8) . ?
C11 H15 0.9500 . ?
C12 N3 1.344(8) . ?
C12 C13 1.451(8) . ?
N4 N5 1.345(6) . ?
N4 C13 1.355(7) . ?
N5 C15 1.347(8) . ?
N5 H50 0.8800 . ?
C13 C14 1.402(8) . ?
C14 C15 1.390(8) . ?
C14 H16 0.9500 . ?
C15 C16 1.474(9) . ?
C16 C21 1.379(9) . ?
C16 C17 1.395(9) . ?
C17 C18 1.385(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(10) . ?
C19 C22 1.512(10) . ?
C20 C21 1.380(9) . ?
C20 H19 0.9500 . ?
C21 H20 0.9500 . ?
C22 H35 0.9800 . ?
C22 H36 0.9800 . ?
C22 H37 0.9800 . ?
N6 C23 1.398(15) . ?
N6 C29 1.55(2) . ?
C23 C28 1.363(15) . ?
C23 C24 1.386(14) . ?
C24 C25 1.392(14) . ?
C24 H41 0.9500 . ?
C25 C26 1.398(15) . ?
C25 H42 0.9500 . ?
C26 C27 1.367(18) . ?
C26 H43 0.9500 . ?
C27 C28 1.408(16) . ?
C27 H44 0.9500 . ?
C28 N7 1.407(15) . ?
N7 C29 1.50(2) . ?
N7 H51 0.8800 . ?
C29 N11 1.14(2) . ?
C29 N12 1.404(18) . ?
C29 C30 1.404(13) . ?
C30 N8 1.345(8) . ?
C30 C31 1.392(11) . ?
C31 C32 1.398(12) . ?
C31 H5 0.9500 . ?
C32 C33 1.359(10) . ?
C32 H6 0.9500 . ?
C33 C34 1.364(10) . ?
C33 H7 0.9500 . ?
C34 N8 1.359(9) . ?
C34 C35 1.446(9) . ?
N9 C35 1.352(8) . ?
N9 N10 1.356(7) . ?
N10 C37 1.355(9) . ?
N10 H52 0.8800 . ?
C35 C36 1.386(10) . ?
C36 C37 1.415(9) . ?
C36 H8 0.9500 . ?
C37 C38 1.430(10) . ?
C38 C39 1.369(11) . ?
C38 C43 1.378(9) . ?
C39 C40 1.431(12) . ?
C39 H9 0.9500 . ?
C40 C41 1.409(11) . ?
C40 H10 0.9500 . ?
C41 C42 1.355(12) . ?
C41 C44 1.570(11) . ?
C42 C43 1.362(10) . ?
C42 H11 0.9500 . ?
C43 H12 0.9500 . ?
C44 H38 0.9800 . ?
C44 H39 0.9800 . ?
C44 H40 0.9800 . ?
N11 C45 1.398(14) . ?
C45 C50 1.364(15) . ?
C45 C46 1.385(14) . ?
C46 C47 1.395(15) . ?
C46 H45 0.9500 . ?
C47 C48 1.391(17) . ?
C47 H46 0.9500 . ?
C48 C49 1.364(18) . ?
C48 H47 0.9500 . ?
C49 C50 1.414(15) . ?
C49 H48 0.9500 . ?
C50 N12 1.401(16) . ?
N12 H53 0.8800 . ?
B1 F2 1.337(9) . ?
B1 F1 1.353(9) . ?
B1 F3 1.368(11) . ?
B1 F4 1.369(11) . ?
B2 F5 1.282(11) . ?
B2 F6 1.338(9) . ?
B2 F8 1.345(9) . ?
B2 F7 1.455(12) . ?
O1 C54 1.414(10) . ?
O1 C51 1.461(10) . ?
C51 C53 1.460(13) . ?
C51 C52 1.517(13) . ?
C51 H21 1.0000 . ?
C52 H22 0.9800 . ?
C52 H23 0.9800 . ?
C52 H24 0.9800 . ?
C53 H25 0.9800 . ?
C53 H26 0.9800 . ?
C53 H27 0.9800 . ?
C54 C56 1.488(12) . ?
C54 C55 1.537(12) . ?
C54 H28 1.0000 . ?
C55 H29 0.9800 . ?
C55 H30 0.9800 . ?
C55 H31 0.9800 . ?
C56 H32 0.9800 . ?
C56 H33 0.9800 . ?
C56 H34 0.9800 . ?
O2 C57 1.375(10) . ?
O2 H54 0.8400 . ?
C57 H55 0.9800 . ?
C57 H56 0.9800 . ?
C57 H57 0.9800 . ?
O3 C58 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N3 175.17(19) . . ?
N8 Fe1 N6 82.8(6) . . ?
N3 Fe1 N6 94.1(6) . . ?
N8 Fe1 N9 76.3(2) . . ?
N3 Fe1 N9 106.8(2) . . ?
N6 Fe1 N9 159.1(6) . . ?
N8 Fe1 N4 107.43(19) . . ?
N3 Fe1 N4 76.24(18) . . ?
N6 Fe1 N4 90.7(7) . . ?
N9 Fe1 N4 93.82(19) . . ?
N8 Fe1 N1 98.87(18) . . ?
N3 Fe1 N1 77.38(18) . . ?
N6 Fe1 N1 90.4(7) . . ?
N9 Fe1 N1 94.4(2) . . ?
N4 Fe1 N1 153.61(18) . . ?
N8 Fe1 N11 71.3(6) . . ?
N3 Fe1 N11 105.9(6) . . ?
N9 Fe1 N11 147.1(6) . . ?
N4 Fe1 N11 90.4(8) . . ?
N1 Fe1 N11 96.0(8) . . ?
C7 N1 C1 106.0(5) . . ?
C7 N1 Fe1 112.4(4) . . ?
C1 N1 Fe1 141.5(4) . . ?
C6 C1 N1 107.9(5) . . ?
C6 C1 C2 120.5(6) . . ?
N1 C1 C2 131.6(5) . . ?
C3 C2 C1 117.5(6) . . ?
C3 C2 H1 121.2 . . ?
C1 C2 H1 121.2 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H2 119.4 . . ?
C4 C3 H2 119.4 . . ?
C5 C4 C3 123.4(6) . . ?
C5 C4 H3 118.3 . . ?
C3 C4 H3 118.3 . . ?
C4 C5 C6 113.8(6) . . ?
C4 C5 H4 123.1 . . ?
C6 C5 H4 123.1 . . ?
C1 C6 N2 107.4(5) . . ?
C1 C6 C5 123.5(6) . . ?
N2 C6 C5 129.0(6) . . ?
C7 N2 C6 105.3(5) . . ?
C7 N2 H49 127.3 . . ?
C6 N2 H49 127.3 . . ?
N1 C7 N2 113.4(5) . . ?
N1 C7 C8 120.1(5) . . ?
N2 C7 C8 126.5(5) . . ?
N3 C8 C9 121.6(6) . . ?
N3 C8 C7 110.2(5) . . ?
C9 C8 C7 128.2(5) . . ?
C8 C9 C10 117.7(6) . . ?
C8 C9 H13 121.1 . . ?
C10 C9 H13 121.1 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H14 119.4 . . ?
C9 C10 H14 119.4 . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H15 120.9 . . ?
C12 C11 H15 120.9 . . ?
N3 C12 C11 121.2(6) . . ?
N3 C12 C13 111.8(5) . . ?
C11 C12 C13 127.0(6) . . ?
C12 N3 C8 119.8(5) . . ?
C12 N3 Fe1 120.4(4) . . ?
C8 N3 Fe1 119.8(4) . . ?
N5 N4 C13 104.2(5) . . ?
N5 N4 Fe1 138.4(4) . . ?
C13 N4 Fe1 115.5(4) . . ?
N4 N5 C15 113.2(5) . . ?
N4 N5 H50 123.4 . . ?
C15 N5 H50 123.4 . . ?
N4 C13 C14 111.3(5) . . ?
N4 C13 C12 115.7(5) . . ?
C14 C13 C12 132.7(6) . . ?
C15 C14 C13 104.6(6) . . ?
C15 C14 H16 127.7 . . ?
C13 C14 H16 127.7 . . ?
N5 C15 C14 106.7(6) . . ?
N5 C15 C16 124.4(6) . . ?
C14 C15 C16 128.6(7) . . ?
C21 C16 C17 119.0(6) . . ?
C21 C16 C15 122.4(6) . . ?
C17 C16 C15 118.5(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 123.0(7) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 C22 120.7(7) . . ?
C20 C19 C22 121.7(7) . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H19 119.5 . . ?
C21 C20 H19 119.5 . . ?
C16 C21 C20 121.0(7) . . ?
C16 C21 H20 119.5 . . ?
C20 C21 H20 119.5 . . ?
C19 C22 H35 109.5 . . ?
C19 C22 H36 109.5 . . ?
H35 C22 H36 109.5 . . ?
C19 C22 H37 109.5 . . ?
H35 C22 H37 109.5 . . ?
H36 C22 H37 109.5 . . ?
C23 N6 C29 114.3(13) . . ?
C23 N6 Fe1 141.4(13) . . ?
C29 N6 Fe1 104.1(10) . . ?
C28 C23 C24 120.3(13) . . ?
C28 C23 N6 107.4(13) . . ?
C24 C23 N6 132.3(14) . . ?
C23 C24 C25 117.7(13) . . ?
C23 C24 H41 121.2 . . ?
C25 C24 H41 121.2 . . ?
C24 C25 C26 119.7(14) . . ?
C24 C25 H42 120.1 . . ?
C26 C25 H42 120.1 . . ?
C27 C26 C25 124.1(16) . . ?
C27 C26 H43 118.0 . . ?
C25 C26 H43 118.0 . . ?
C26 C27 C28 113.6(17) . . ?
C26 C27 H44 123.2 . . ?
C28 C27 H44 123.2 . . ?
C23 C28 N7 108.9(14) . . ?
C23 C28 C27 124.2(14) . . ?
N7 C28 C27 126.9(16) . . ?
C28 N7 C29 114.8(13) . . ?
C28 N7 H51 122.6 . . ?
C29 N7 H51 122.6 . . ?
N11 C29 N12 123.9(15) . . ?
N11 C29 C30 119.0(11) . . ?
N12 C29 C30 116.5(11) . . ?
C30 C29 N7 142.7(11) . . ?
C30 C29 N6 122.9(8) . . ?
N7 C29 N6 94.4(13) . . ?
N8 C30 C31 122.2(9) . . ?
N8 C30 C29 110.1(7) . . ?
C31 C30 C29 127.6(8) . . ?
C30 C31 C32 116.7(7) . . ?
C30 C31 H5 121.7 . . ?
C32 C31 H5 121.7 . . ?
C33 C32 C31 120.5(8) . . ?
C33 C32 H6 119.7 . . ?
C31 C32 H6 119.7 . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H7 119.8 . . ?
C34 C33 H7 119.8 . . ?
N8 C34 C33 120.4(6) . . ?
N8 C34 C35 110.9(6) . . ?
C33 C34 C35 128.7(7) . . ?
C30 N8 C34 119.7(7) . . ?
C30 N8 Fe1 119.7(6) . . ?
C34 N8 Fe1 120.3(4) . . ?
C35 N9 N10 104.5(6) . . ?
C35 N9 Fe1 116.0(4) . . ?
N10 N9 Fe1 139.5(4) . . ?
C37 N10 N9 113.2(5) . . ?
C37 N10 H52 123.4 . . ?
N9 N10 H52 123.4 . . ?
N9 C35 C36 111.6(5) . . ?
N9 C35 C34 116.3(7) . . ?
C36 C35 C34 132.1(6) . . ?
C35 C36 C37 105.5(6) . . ?
C35 C36 H8 127.3 . . ?
C37 C36 H8 127.3 . . ?
N10 C37 C36 105.2(6) . . ?
N10 C37 C38 123.4(6) . . ?
C36 C37 C38 131.3(8) . . ?
C39 C38 C43 116.2(7) . . ?
C39 C38 C37 119.0(7) . . ?
C43 C38 C37 124.7(7) . . ?
C38 C39 C40 122.5(8) . . ?
C38 C39 H9 118.8 . . ?
C40 C39 H9 118.8 . . ?
C41 C40 C39 117.3(8) . . ?
C41 C40 H10 121.3 . . ?
C39 C40 H10 121.3 . . ?
C42 C41 C40 119.5(8) . . ?
C42 C41 C44 122.5(7) . . ?
C40 C41 C44 118.0(8) . . ?
C41 C42 C43 120.9(7) . . ?
C41 C42 H11 119.6 . . ?
C43 C42 H11 119.6 . . ?
C42 C43 C38 123.5(8) . . ?
C42 C43 H12 118.3 . . ?
C38 C43 H12 118.3 . . ?
C41 C44 H38 109.5 . . ?
C41 C44 H39 109.5 . . ?
H38 C44 H39 109.5 . . ?
C41 C44 H40 109.5 . . ?
H38 C44 H40 109.5 . . ?
H39 C44 H40 109.5 . . ?
C29 N11 C45 102.5(15) . . ?
C29 N11 Fe1 118.3(13) . . ?
C45 N11 Fe1 137.4(13) . . ?
C50 C45 C46 120.6(14) . . ?
C50 C45 N11 108.1(13) . . ?
C46 C45 N11 130.5(15) . . ?
C45 C46 C47 117.8(14) . . ?
C45 C46 H45 121.1 . . ?
C47 C46 H45 121.1 . . ?
C48 C47 C46 119.2(15) . . ?
C48 C47 H46 120.4 . . ?
C46 C47 H46 120.4 . . ?
C49 C48 C47 124.5(16) . . ?
C49 C48 H47 117.7 . . ?
C47 C48 H47 117.7 . . ?
C48 C49 C50 114.1(14) . . ?
C48 C49 H48 123.0 . . ?
C50 C49 H48 123.0 . . ?
C45 C50 N12 108.7(13) . . ?
C45 C50 C49 123.4(14) . . ?
N12 C50 C49 127.9(16) . . ?
C50 N12 C29 96.0(12) . . ?
C50 N12 H53 132.0 . . ?
C29 N12 H53 132.0 . . ?
F2 B1 F1 111.4(7) . . ?
F2 B1 F3 110.1(9) . . ?
F1 B1 F3 108.1(7) . . ?
F2 B1 F4 103.7(7) . . ?
F1 B1 F4 112.1(9) . . ?
F3 B1 F4 111.4(6) . . ?
F5 B2 F6 115.6(8) . . ?
F5 B2 F8 116.8(8) . . ?
F6 B2 F8 111.3(6) . . ?
F5 B2 F7 105.8(7) . . ?
F6 B2 F7 99.2(8) . . ?
F8 B2 F7 105.9(8) . . ?
C54 O1 C51 112.6(6) . . ?
C53 C51 O1 109.6(9) . . ?
C53 C51 C52 114.5(10) . . ?
O1 C51 C52 108.5(8) . . ?
C53 C51 H21 108.0 . . ?
O1 C51 H21 108.0 . . ?
C52 C51 H21 108.0 . . ?
C51 C52 H22 109.5 . . ?
C51 C52 H23 109.5 . . ?
H22 C52 H23 109.5 . . ?
C51 C52 H24 109.5 . . ?
H22 C52 H24 109.5 . . ?
H23 C52 H24 109.5 . . ?
C51 C53 H25 109.5 . . ?
C51 C53 H26 109.5 . . ?
H25 C53 H26 109.5 . . ?
C51 C53 H27 109.5 . . ?
H25 C53 H27 109.5 . . ?
H26 C53 H27 109.5 . . ?
O1 C54 C56 109.7(8) . . ?
O1 C54 C55 105.0(7) . . ?
C56 C54 C55 114.2(8) . . ?
O1 C54 H28 109.3 . . ?
C56 C54 H28 109.3 . . ?
C55 C54 H28 109.3 . . ?
C54 C55 H29 109.5 . . ?
C54 C55 H30 109.5 . . ?
H29 C55 H30 109.5 . . ?
C54 C55 H31 109.5 . . ?
H29 C55 H31 109.5 . . ?
H30 C55 H31 109.5 . . ?
C54 C56 H32 109.5 . . ?
C54 C56 H33 109.5 . . ?
H32 C56 H33 109.5 . . ?
C54 C56 H34 109.5 . . ?
H32 C56 H34 109.5 . . ?
H33 C56 H34 109.5 . . ?
C57 O2 H54 109.5 . . ?
O2 C57 H55 109.5 . . ?
O2 C57 H56 109.5 . . ?
H55 C57 H56 109.5 . . ?
O2 C57 H57 109.5 . . ?
H55 C57 H57 109.5 . . ?
H56 C57 H57 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
C7 N1 C1 C6 0.0(7) . . . . ?
Fe1 N1 C1 C6 -174.7(5) . . . . ?
C7 N1 C1 C2 -178.3(7) . . . . ?
Fe1 N1 C1 C2 7.0(12) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
N1 C1 C2 C3 178.4(7) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
N1 C1 C6 N2 0.3(7) . . . . ?
C2 C1 C6 N2 178.8(6) . . . . ?
N1 C1 C6 C5 -177.6(6) . . . . ?
C2 C1 C6 C5 0.9(10) . . . . ?
C4 C5 C6 C1 -1.0(10) . . . . ?
C4 C5 C6 N2 -178.4(6) . . . . ?
C1 C6 N2 C7 -0.5(7) . . . . ?
C5 C6 N2 C7 177.2(6) . . . . ?
C1 N1 C7 N2 -0.4(7) . . . . ?
Fe1 N1 C7 N2 176.1(4) . . . . ?
C1 N1 C7 C8 178.1(6) . . . . ?
Fe1 N1 C7 C8 -5.4(7) . . . . ?
C6 N2 C7 N1 0.5(7) . . . . ?
C6 N2 C7 C8 -177.8(6) . . . . ?
N1 C7 C8 N3 4.1(9) . . . . ?
N2 C7 C8 N3 -177.7(6) . . . . ?
N1 C7 C8 C9 -175.3(7) . . . . ?
N2 C7 C8 C9 2.9(12) . . . . ?
N3 C8 C9 C10 1.1(12) . . . . ?
C7 C8 C9 C10 -179.6(7) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C9 C10 C11 C12 1.2(13) . . . . ?
C10 C11 C12 N3 -4.4(12) . . . . ?
C10 C11 C12 C13 176.0(8) . . . . ?
C11 C12 N3 C8 6.0(10) . . . . ?
C13 C12 N3 C8 -174.4(6) . . . . ?
C11 C12 N3 Fe1 -177.2(5) . . . . ?
C13 C12 N3 Fe1 2.4(8) . . . . ?
C9 C8 N3 C12 -4.3(10) . . . . ?
C7 C8 N3 C12 176.3(6) . . . . ?
C9 C8 N3 Fe1 178.9(6) . . . . ?
C7 C8 N3 Fe1 -0.5(7) . . . . ?
C13 N4 N5 C15 1.3(7) . . . . ?
Fe1 N4 N5 C15 164.0(5) . . . . ?
N5 N4 C13 C14 -1.3(7) . . . . ?
Fe1 N4 C13 C14 -168.7(4) . . . . ?
N5 N4 C13 C12 174.1(5) . . . . ?
Fe1 N4 C13 C12 6.8(7) . . . . ?
N3 C12 C13 N4 -5.9(9) . . . . ?
C11 C12 C13 N4 173.7(7) . . . . ?
N3 C12 C13 C14 168.3(7) . . . . ?
C11 C12 C13 C14 -12.1(13) . . . . ?
N4 C13 C14 C15 0.9(7) . . . . ?
C12 C13 C14 C15 -173.5(7) . . . . ?
N4 N5 C15 C14 -0.7(7) . . . . ?
N4 N5 C15 C16 -175.6(6) . . . . ?
C13 C14 C15 N5 -0.1(7) . . . . ?
C13 C14 C15 C16 174.4(6) . . . . ?
N5 C15 C16 C21 10.8(11) . . . . ?
C14 C15 C16 C21 -162.8(7) . . . . ?
N5 C15 C16 C17 -171.9(6) . . . . ?
C14 C15 C16 C17 14.4(11) . . . . ?
C21 C16 C17 C18 1.0(10) . . . . ?
C15 C16 C17 C18 -176.3(6) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C17 C18 C19 C20 0.4(11) . . . . ?
C17 C18 C19 C22 -178.8(7) . . . . ?
C18 C19 C20 C21 1.1(10) . . . . ?
C22 C19 C20 C21 -179.8(6) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C15 C16 C21 C20 177.6(6) . . . . ?
C19 C20 C21 C16 -1.4(11) . . . . ?
C29 N6 C23 C28 4(2) . . . . ?
Fe1 N6 C23 C28 178(2) . . . . ?
C29 N6 C23 C24 -174(2) . . . . ?
Fe1 N6 C23 C24 -1(5) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
N6 C23 C24 C25 177(2) . . . . ?
C23 C24 C25 C26 3(3) . . . . ?
C24 C25 C26 C27 1(4) . . . . ?
C25 C26 C27 C28 -6(4) . . . . ?
C24 C23 C28 N7 177(2) . . . . ?
N6 C23 C28 N7 -2(3) . . . . ?
C24 C23 C28 C27 -4(4) . . . . ?
N6 C23 C28 C27 177(3) . . . . ?
C26 C27 C28 C23 8(4) . . . . ?
C26 C27 C28 N7 -173(2) . . . . ?
C23 C28 N7 C29 -1(3) . . . . ?
C27 C28 N7 C29 -180(2) . . . . ?
C28 N7 C29 C30 -179.0(13) . . . . ?
C28 N7 C29 N6 3(2) . . . . ?
C23 N6 C29 C30 177.3(14) . . . . ?
Fe1 N6 C29 C30 1.4(18) . . . . ?
C23 N6 C29 N7 -4(2) . . . . ?
Fe1 N6 C29 N7 179.8(13) . . . . ?
N11 C29 C30 N8 4.1(19) . . . . ?
N12 C29 C30 N8 175.9(13) . . . . ?
N7 C29 C30 N8 177.5(16) . . . . ?
N6 C29 C30 N8 -5.2(15) . . . . ?
N11 C29 C30 C31 -177.4(19) . . . . ?
N12 C29 C30 C31 -5.6(17) . . . . ?
N7 C29 C30 C31 -4(2) . . . . ?
N6 C29 C30 C31 173.3(13) . . . . ?
N8 C30 C31 C32 0.7(11) . . . . ?
C29 C30 C31 C32 -177.7(8) . . . . ?
C30 C31 C32 C33 -3.7(12) . . . . ?
C31 C32 C33 C34 4.7(12) . . . . ?
C32 C33 C34 N8 -2.6(11) . . . . ?
C32 C33 C34 C35 175.1(7) . . . . ?
C31 C30 N8 C34 1.4(10) . . . . ?
C29 C30 N8 C34 180.0(6) . . . . ?
C31 C30 N8 Fe1 -171.9(5) . . . . ?
C29 C30 N8 Fe1 6.7(8) . . . . ?
C33 C34 N8 C30 -0.4(10) . . . . ?
C35 C34 N8 C30 -178.5(5) . . . . ?
C33 C34 N8 Fe1 172.8(5) . . . . ?
C35 C34 N8 Fe1 -5.3(7) . . . . ?
C35 N9 N10 C37 1.2(7) . . . . ?
Fe1 N9 N10 C37 180.0(4) . . . . ?
N10 N9 C35 C36 -0.9(7) . . . . ?
Fe1 N9 C35 C36 180.0(4) . . . . ?
N10 N9 C35 C34 177.2(5) . . . . ?
Fe1 N9 C35 C34 -1.9(7) . . . . ?
N8 C34 C35 N9 4.5(8) . . . . ?
C33 C34 C35 N9 -173.4(7) . . . . ?
N8 C34 C35 C36 -177.9(6) . . . . ?
C33 C34 C35 C36 4.3(12) . . . . ?
N9 C35 C36 C37 0.3(7) . . . . ?
C34 C35 C36 C37 -177.4(6) . . . . ?
N9 N10 C37 C36 -1.0(7) . . . . ?
N9 N10 C37 C38 -179.3(5) . . . . ?
C35 C36 C37 N10 0.4(7) . . . . ?
C35 C36 C37 C38 178.4(7) . . . . ?
N10 C37 C38 C39 -170.0(7) . . . . ?
C36 C37 C38 C39 12.3(12) . . . . ?
N10 C37 C38 C43 9.9(11) . . . . ?
C36 C37 C38 C43 -167.8(7) . . . . ?
C43 C38 C39 C40 3.2(13) . . . . ?
C37 C38 C39 C40 -176.8(8) . . . . ?
C38 C39 C40 C41 -5.2(14) . . . . ?
C39 C40 C41 C42 4.3(13) . . . . ?
C39 C40 C41 C44 -175.5(8) . . . . ?
C40 C41 C42 C43 -1.6(12) . . . . ?
C44 C41 C42 C43 178.2(7) . . . . ?
C41 C42 C43 C38 -0.5(12) . . . . ?
C39 C38 C43 C42 -0.3(11) . . . . ?
C37 C38 C43 C42 179.7(7) . . . . ?
N12 C29 N11 C45 9(3) . . . . ?
C30 C29 N11 C45 -179.9(13) . . . . ?
N12 C29 N11 Fe1 176.5(15) . . . . ?
C30 C29 N11 Fe1 -12(3) . . . . ?
C29 N11 C45 C50 -8(3) . . . . ?
Fe1 N11 C45 C50 -172(3) . . . . ?
C29 N11 C45 C46 -178(2) . . . . ?
Fe1 N11 C45 C46 18(5) . . . . ?
C50 C45 C46 C47 5(3) . . . . ?
N11 C45 C46 C47 174(2) . . . . ?
C45 C46 C47 C48 -6(3) . . . . ?
C46 C47 C48 C49 5(4) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C46 C45 C50 N12 176(2) . . . . ?
N11 C45 C50 N12 5(4) . . . . ?
C46 C45 C50 C49 -3(4) . . . . ?
N11 C45 C50 C49 -175(2) . . . . ?
C48 C49 C50 C45 2(3) . . . . ?
C48 C49 C50 N12 -178(3) . . . . ?
C45 C50 N12 C29 -1(3) . . . . ?
C49 C50 N12 C29 179(2) . . . . ?
N11 C29 N12 C50 -6(3) . . . . ?
C30 C29 N12 C50 -177.2(17) . . . . ?
C54 O1 C51 C53 -74.3(10) . . . . ?
C54 O1 C51 C52 160.1(8) . . . . ?
C51 O1 C54 C56 -100.0(9) . . . . ?
C51 O1 C54 C55 136.8(7) . . . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Comp1_100K
_database_code_depnum_ccdc_archive 'CCDC 1889871'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H34 Fe N10, C6 H14 O, 2(B F4), C H4 O, C O, O '
_chemical_formula_sum            'C52 H52 B2 F8 Fe N10 O3'
_chemical_formula_weight         1094.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   32.019(3)
_cell_length_b                   16.3126(14)
_cell_length_c                   24.246(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.2070(10)
_cell_angle_gamma                90
_cell_volume                     10831.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4076
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.62

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            31295
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12376
_reflns_number_gt                6805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1411P)²+27.1743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12376
_refine_ls_number_parameters     760
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2795
_refine_ls_wR_factor_gt          0.2272
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32464(2) 0.40865(4) 0.40207(3) 0.02946(19) Uani 1 1 d . . . . .
N1 N 0.31714(13) 0.3307(2) 0.46626(17) 0.0321(8) Uani 1 1 d D . . . .
C1 C 0.30871(16) 0.3320(3) 0.5166(2) 0.0372(10) Uani 1 1 d D . . . .
C2 C 0.29694(18) 0.3965(3) 0.5437(2) 0.0450(12) Uani 1 1 d D . . . .
H1 H 0.293987 0.451110 0.528491 0.054 Uiso 1 1 calc R U . . .
C3 C 0.28972(19) 0.3777(4) 0.5940(2) 0.0528(14) Uani 1 1 d D . . . .
H2 H 0.281925 0.420504 0.613721 0.063 Uiso 1 1 calc R U . . .
C4 C 0.29362(19) 0.2969(4) 0.6167(2) 0.0521(14) Uani 1 1 d D . . . .
H3 H 0.288080 0.286697 0.650986 0.063 Uiso 1 1 calc R U . . .
C5 C 0.30516(18) 0.2326(3) 0.5907(2) 0.0460(12) Uani 1 1 d D . . . .
H4 H 0.307814 0.177943 0.605761 0.055 Uiso 1 1 calc R U . . .
C6 C 0.31278(16) 0.2526(3) 0.5405(2) 0.0367(10) Uani 1 1 d D . . . .
N2 N 0.32385(14) 0.2027(2) 0.50306(18) 0.0368(9) Uani 1 1 d D . . . .
H49 H 0.328805 0.149437 0.506924 0.044 Uiso 1 1 calc R U . . .
C7 C 0.32546(16) 0.2524(3) 0.4598(2) 0.0332(10) Uani 1 1 d . . . . .
C8 C 0.33408(17) 0.2276(3) 0.4088(2) 0.0366(10) Uani 1 1 d . . . . .
C9 C 0.3411(2) 0.1503(3) 0.3931(3) 0.0549(15) Uani 1 1 d . . . . .
H13 H 0.340679 0.104088 0.416649 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3487(3) 0.1408(3) 0.3428(3) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.352274 0.087312 0.330221 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3513(2) 0.2084(3) 0.3104(3) 0.0591(16) Uani 1 1 d . . . . .
H15 H 0.356694 0.202190 0.275601 0.071 Uiso 1 1 calc R U . . .
C12 C 0.34581(18) 0.2851(3) 0.3297(2) 0.0394(11) Uani 1 1 d . . . . .
N3 N 0.33588(13) 0.2941(2) 0.37697(17) 0.0336(8) Uani 1 1 d . . . . .
N4 N 0.33848(13) 0.4305(2) 0.32700(18) 0.0347(9) Uani 1 1 d . . . . .
N5 N 0.34935(13) 0.4945(2) 0.30134(19) 0.0367(9) Uani 1 1 d . . . . .
H50 H 0.345337 0.546128 0.308168 0.044 Uiso 1 1 calc R U . . .
C13 C 0.34975(17) 0.3633(3) 0.3044(2) 0.0357(10) Uani 1 1 d . . . . .
C14 C 0.36762(19) 0.3860(3) 0.2646(2) 0.0443(12) Uani 1 1 d . . . . .
H16 H 0.377866 0.350547 0.242753 0.053 Uiso 1 1 calc R U . . .
C15 C 0.36723(17) 0.4703(3) 0.2637(2) 0.0379(11) Uani 1 1 d . . . . .
C16 C 0.38500(18) 0.5276(3) 0.2340(2) 0.0421(11) Uani 1 1 d . . . . .
C17 C 0.3967(2) 0.4980(3) 0.1899(3) 0.0506(13) Uani 1 1 d . . . . .
H17 H 0.391286 0.441868 0.177576 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4162(2) 0.5496(4) 0.1640(3) 0.0542(14) Uani 1 1 d . . . . .
H18 H 0.423887 0.528149 0.133902 0.065 Uiso 1 1 calc R U . . .
C19 C 0.42476(18) 0.6314(3) 0.1802(2) 0.0469(12) Uani 1 1 d . . . . .
C20 C 0.41289(18) 0.6605(3) 0.2236(2) 0.0459(12) Uani 1 1 d . . . . .
H19 H 0.418072 0.716767 0.235268 0.055 Uiso 1 1 calc R U . . .
C21 C 0.39359(18) 0.6098(3) 0.2507(2) 0.0443(12) Uani 1 1 d . . . . .
H20 H 0.386172 0.631536 0.280974 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4457(2) 0.6870(4) 0.1503(3) 0.0587(15) Uani 1 1 d . . . . .
H35 H 0.479186 0.670034 0.164701 0.088 Uiso 1 1 calc R U . . .
H36 H 0.445812 0.743741 0.163693 0.088 Uiso 1 1 calc R U . . .
H37 H 0.425622 0.683224 0.103202 0.088 Uiso 1 1 calc R U . . .
N6 N 0.3976(6) 0.4252(15) 0.4696(14) 0.034(4) Uani 0.41(2) 1 d D . P A 1
C23 C 0.4429(5) 0.3909(14) 0.4926(9) 0.037(4) Uani 0.41(2) 1 d D . P A 1
C24 C 0.4588(5) 0.3226(14) 0.4744(9) 0.045(4) Uani 0.41(2) 1 d D . P A 1
H41 H 0.435848 0.287375 0.441278 0.054 Uiso 0.41(2) 1 calc R U P A 1
C25 C 0.5080(5) 0.3063(16) 0.5047(10) 0.063(6) Uani 0.41(2) 1 d D . P A 1
H42 H 0.519141 0.260806 0.491286 0.075 Uiso 0.41(2) 1 calc R U P A 1
C26 C 0.5417(6) 0.3563(18) 0.5551(9) 0.059(6) Uani 0.41(2) 1 d D . P A 1
H43 H 0.575271 0.341700 0.577266 0.070 Uiso 0.41(2) 1 calc R U P A 1
C27 C 0.5280(6) 0.4256(19) 0.5735(15) 0.073(12) Uani 0.41(2) 1 d D . P A 1
H44 H 0.551241 0.461364 0.605752 0.088 Uiso 0.41(2) 1 calc R U P A 1
C28 C 0.4775(5) 0.4409(15) 0.5418(8) 0.048(5) Uani 0.41(2) 1 d D . P A 1
N7 N 0.4530(6) 0.5077(13) 0.5467(6) 0.042(5) Uani 0.41(2) 1 d D . P A 1
H51 H 0.468897 0.547357 0.574479 0.051 Uiso 0.41(2) 1 calc R U P A 1
C29 C 0.3992(2) 0.5103(4) 0.5038(2) 0.0547(15) Uani 1 1 d . . . . .
C30 C 0.3554(2) 0.5556(3) 0.4860(2) 0.0532(14) Uani 1 1 d . . . . .
C31 C 0.3508(3) 0.6262(4) 0.5152(3) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.378526 0.650974 0.550821 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3039(3) 0.6590(4) 0.4899(3) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.299150 0.705501 0.509613 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2652(2) 0.6243(3) 0.4373(3) 0.0579(15) Uani 1 1 d . . . . .
H7 H 0.233636 0.648061 0.418697 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2721(2) 0.5537(3) 0.4108(2) 0.0438(12) Uani 1 1 d . . . . .
N8 N 0.31657(15) 0.5206(2) 0.43481(18) 0.0425(10) Uani 1 1 d . . . . .
N9 N 0.24894(15) 0.4347(2) 0.34449(18) 0.0374(9) Uani 1 1 d . . . . .
N10 N 0.20792(15) 0.4004(2) 0.29625(19) 0.0422(10) Uani 1 1 d . . . . .
H52 H 0.207138 0.353081 0.278329 0.051 Uiso 1 1 calc R U . . .
C35 C 0.23431(18) 0.5058(3) 0.3579(2) 0.0385(11) Uani 1 1 d . . . . .
C36 C 0.18425(19) 0.5164(3) 0.3177(2) 0.0433(12) Uani 1 1 d . . . . .
H8 H 0.165389 0.561540 0.317314 0.052 Uiso 1 1 calc R U . . .
C37 C 0.16737(19) 0.4481(3) 0.2782(2) 0.0422(12) Uani 1 1 d . . . . .
C38 C 0.1185(2) 0.4239(3) 0.2272(3) 0.0493(13) Uani 1 1 d . . . . .
C39 C 0.0807(2) 0.4795(4) 0.2043(3) 0.0682(17) Uani 1 1 d . . . . .
H9 H 0.087235 0.533623 0.221266 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0335(3) 0.4587(4) 0.1572(4) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.008065 0.497992 0.143352 0.094 Uiso 1 1 calc R U . . .
C41 C 0.0230(2) 0.3808(4) 0.1300(3) 0.0628(16) Uani 1 1 d . . . . .
C42 C 0.0605(2) 0.3253(4) 0.1528(3) 0.0583(15) Uani 1 1 d . . . . .
H11 H 0.054179 0.271441 0.135374 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1072(2) 0.3460(3) 0.2005(3) 0.0526(14) Uani 1 1 d . . . . .
H12 H 0.132285 0.305871 0.215516 0.063 Uiso 1 1 calc R U . . .
C44 C -0.0282(2) 0.3585(4) 0.0756(4) 0.082(2) Uani 1 1 d . . . . .
H38 H -0.035678 0.388483 0.036512 0.123 Uiso 1 1 calc R U . . .
H39 H -0.051867 0.373298 0.088027 0.123 Uiso 1 1 calc R U . . .
H40 H -0.029904 0.299441 0.067391 0.123 Uiso 1 1 calc R U . . .
N11 N 0.3963(4) 0.4503(10) 0.4751(10) 0.033(3) Uani 0.59(2) 1 d D . P A 2
C45 C 0.4443(3) 0.4249(9) 0.5037(6) 0.030(3) Uani 0.59(2) 1 d D . P A 2
C46 C 0.4647(4) 0.3585(9) 0.4907(6) 0.040(3) Uani 0.59(2) 1 d D . P A 2
H45 H 0.444736 0.320090 0.458128 0.048 Uiso 0.59(2) 1 calc R U P A 2
C47 C 0.5148(4) 0.3493(9) 0.5264(6) 0.046(3) Uani 0.59(2) 1 d D . P A 2
H46 H 0.529770 0.304766 0.517805 0.055 Uiso 0.59(2) 1 calc R U P A 2
C48 C 0.5437(5) 0.4057(13) 0.5751(8) 0.043(4) Uani 0.59(2) 1 d D . P A 2
H47 H 0.577898 0.396145 0.600404 0.051 Uiso 0.59(2) 1 calc R U P A 2
C49 C 0.5253(3) 0.4739(9) 0.5882(5) 0.038(3) Uani 0.59(2) 1 d D . P A 2
H48 H 0.545371 0.513335 0.619703 0.046 Uiso 0.59(2) 1 calc R U P A 2
C50 C 0.4741(3) 0.4805(10) 0.5509(5) 0.028(3) Uani 0.59(2) 1 d D . P A 2
N12 N 0.4435(4) 0.5409(8) 0.5520(5) 0.031(2) Uani 0.59(2) 1 d D . P A 2
H53 H 0.450352 0.585035 0.576105 0.037 Uiso 0.59(2) 1 calc R U P A 2
B1 B 0.2133(2) 0.1861(4) 0.2108(3) 0.0482(15) Uani 1 1 d . . . . .
F1 F 0.21614(15) 0.2526(3) 0.2458(2) 0.0966(15) Uani 1 1 d . . . . .
F2 F 0.2301(2) 0.1210(4) 0.2489(4) 0.174(3) Uani 1 1 d . . . . .
F3 F 0.23890(18) 0.2022(3) 0.1818(2) 0.0992(15) Uani 1 1 d . . . . .
F4 F 0.16611(15) 0.1664(3) 0.16666(19) 0.0961(14) Uani 1 1 d . . . . .
B2 B 0.1149(3) 0.7120(4) 0.3461(3) 0.0570(17) Uani 1 1 d . . . . .
F5 F 0.15422(19) 0.6918(3) 0.3990(2) 0.1148(18) Uani 1 1 d . . . . .
F6 F 0.10978(16) 0.6766(2) 0.29192(19) 0.0841(12) Uani 1 1 d . . . . .
F7 F 0.0763(2) 0.6751(4) 0.3518(4) 0.158(3) Uani 1 1 d . . . . .
F8 F 0.1037(2) 0.7916(2) 0.3367(2) 0.1042(16) Uani 1 1 d . . . . .
O1 O 0.33897(15) -0.0706(2) 0.43930(19) 0.0617(11) Uani 1 1 d . . . . .
C51 C 0.3790(3) -0.1109(4) 0.4406(4) 0.0711(19) Uani 1 1 d . . . . .
H21 H 0.370599 -0.119837 0.395181 0.085 Uiso 1 1 calc R U . . .
C52 C 0.4221(3) -0.0544(6) 0.4732(5) 0.111(3) Uani 1 1 d . . . . .
H22 H 0.414982 -0.004034 0.447800 0.167 Uiso 1 1 calc R U . . .
H23 H 0.450680 -0.081441 0.476530 0.167 Uiso 1 1 calc R U . . .
H24 H 0.428839 -0.040926 0.516403 0.167 Uiso 1 1 calc R U . . .
C53 C 0.3881(4) -0.1918(6) 0.4729(6) 0.146(5) Uani 1 1 d . . . . .
H25 H 0.407643 -0.184331 0.519764 0.220 Uiso 1 1 calc R U . . .
H26 H 0.405772 -0.227157 0.459140 0.220 Uiso 1 1 calc R U . . .
H27 H 0.356845 -0.217414 0.461151 0.220 Uiso 1 1 calc R U . . .
C54 C 0.2922(2) -0.1052(4) 0.3935(4) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.296885 -0.162447 0.382839 0.088 Uiso 1 1 calc R U . . .
C55 C 0.2626(3) -0.1073(5) 0.4256(4) 0.090(2) Uani 1 1 d . . . . .
H29 H 0.280021 -0.139284 0.465471 0.135 Uiso 1 1 calc R U . . .
H30 H 0.230846 -0.132711 0.396443 0.135 Uiso 1 1 calc R U . . .
H31 H 0.257682 -0.051249 0.435635 0.135 Uiso 1 1 calc R U . . .
C56 C 0.2696(3) -0.0535(5) 0.3330(3) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.264264 0.002264 0.343053 0.132 Uiso 1 1 calc R U . . .
H33 H 0.238272 -0.077503 0.300480 0.132 Uiso 1 1 calc R U . . .
H34 H 0.291573 -0.051828 0.316126 0.132 Uiso 1 1 calc R U . . .
O2 O 0.35021(18) 0.0431(2) 0.5253(2) 0.0652(11) Uani 1 1 d . . . . .
H54 H 0.344890 0.004321 0.499681 0.098 Uiso 1 1 calc R U . . .
C57 C 0.3610(5) 0.0122(5) 0.5835(5) 0.145(5) Uani 1 1 d . . . . .
H55 H 0.359620 -0.047820 0.581358 0.218 Uiso 1 1 calc R U . . .
H56 H 0.337291 0.032580 0.594266 0.218 Uiso 1 1 calc R U . . .
H57 H 0.393914 0.029586 0.616820 0.218 Uiso 1 1 calc R U . . .
O3 O 0.4748(2) 0.6684(3) 0.6308(4) 0.140(2) Uiso 1 1 d D . . . .
C58 C 0.5043(8) 0.6251(15) 0.6900(12) 0.281(10) Uiso 1 1 d . . . . .
O4 O 0.5166(4) 0.8011(5) 0.6234(7) 0.60(2) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.054(4) . ?
Fe1 N8 2.060(4) . ?
Fe1 N6 2.061(16) . ?
Fe1 N4 2.115(4) . ?
Fe1 N1 2.118(4) . ?
Fe1 N9 2.121(4) . ?
Fe1 N11 2.156(12) . ?
N1 C7 1.330(5) . ?
N1 C1 1.380(5) . ?
C1 C2 1.393(6) . ?
C1 C6 1.397(6) . ?
C2 C3 1.388(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.408(8) . ?
C3 H2 0.9500 . ?
C4 C5 1.370(7) . ?
C4 H3 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H4 0.9500 . ?
C6 N2 1.396(5) . ?
N2 C7 1.347(6) . ?
N2 H49 0.8800 . ?
C7 C8 1.458(6) . ?
C8 N3 1.349(6) . ?
C8 C9 1.369(7) . ?
C9 C10 1.370(8) . ?
C9 H13 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H14 0.9500 . ?
C11 C12 1.379(7) . ?
C11 H15 0.9500 . ?
C12 N3 1.346(6) . ?
C12 C13 1.449(6) . ?
N4 N5 1.350(5) . ?
N4 C13 1.356(6) . ?
N5 C15 1.364(6) . ?
N5 H50 0.8800 . ?
C13 C14 1.403(6) . ?
C14 C15 1.375(7) . ?
C14 H16 0.9500 . ?
C15 C16 1.462(6) . ?
C16 C21 1.387(7) . ?
C16 C17 1.390(7) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(7) . ?
C19 C22 1.517(7) . ?
C20 C21 1.385(7) . ?
C20 H19 0.9500 . ?
C21 H20 0.9500 . ?
C22 H35 0.9800 . ?
C22 H36 0.9800 . ?
C22 H37 0.9800 . ?
N6 C23 1.374(13) . ?
N6 C29 1.60(2) . ?
C23 C24 1.389(13) . ?
C23 C28 1.395(14) . ?
C24 C25 1.376(13) . ?
C24 H41 0.9500 . ?
C25 C26 1.399(15) . ?
C25 H42 0.9500 . ?
C26 C27 1.368(17) . ?
C26 H43 0.9500 . ?
C27 C28 1.406(15) . ?
C27 H44 0.9500 . ?
C28 N7 1.384(13) . ?
N7 C29 1.482(18) . ?
N7 H51 0.8800 . ?
C29 N11 1.177(16) . ?
C29 N12 1.381(11) . ?
C29 C30 1.441(9) . ?
C30 N8 1.346(6) . ?
C30 C31 1.397(9) . ?
C31 C32 1.402(10) . ?
C31 H5 0.9500 . ?
C32 C33 1.359(8) . ?
C32 H6 0.9500 . ?
C33 C34 1.389(7) . ?
C33 H7 0.9500 . ?
C34 N8 1.343(7) . ?
C34 C35 1.454(7) . ?
N9 N10 1.346(5) . ?
N9 C35 1.352(6) . ?
N10 C37 1.376(7) . ?
N10 H52 0.8800 . ?
C35 C36 1.389(7) . ?
C36 C37 1.383(7) . ?
C36 H8 0.9500 . ?
C37 C38 1.459(7) . ?
C38 C39 1.380(8) . ?
C38 C43 1.386(7) . ?
C39 C40 1.384(9) . ?
C39 H9 0.9500 . ?
C40 C41 1.391(9) . ?
C40 H10 0.9500 . ?
C41 C42 1.372(9) . ?
C41 C44 1.521(8) . ?
C42 C43 1.376(8) . ?
C42 H11 0.9500 . ?
C43 H12 0.9500 . ?
C44 H38 0.9800 . ?
C44 H39 0.9800 . ?
C44 H40 0.9800 . ?
N11 C45 1.382(11) . ?
C45 C46 1.383(10) . ?
C45 C50 1.384(11) . ?
C46 C47 1.382(12) . ?
C46 H45 0.9500 . ?
C47 C48 1.401(14) . ?
C47 H46 0.9500 . ?
C48 C49 1.372(15) . ?
C48 H47 0.9500 . ?
C49 C50 1.406(11) . ?
C49 H48 0.9500 . ?
C50 N12 1.401(10) . ?
N12 H53 0.8800 . ?
B1 F2 1.324(7) . ?
B1 F1 1.350(7) . ?
B1 F3 1.354(7) . ?
B1 F4 1.363(7) . ?
B2 F5 1.291(8) . ?
B2 F8 1.335(7) . ?
B2 F6 1.365(7) . ?
B2 F7 1.444(9) . ?
O1 C51 1.425(7) . ?
O1 C54 1.439(7) . ?
C51 C53 1.485(11) . ?
C51 C52 1.499(10) . ?
C51 H21 1.0000 . ?
C52 H22 0.9800 . ?
C52 H23 0.9800 . ?
C52 H24 0.9800 . ?
C53 H25 0.9800 . ?
C53 H26 0.9800 . ?
C53 H27 0.9800 . ?
C54 C55 1.506(10) . ?
C54 C56 1.513(10) . ?
C54 H28 1.0000 . ?
C55 H29 0.9800 . ?
C55 H30 0.9800 . ?
C55 H31 0.9800 . ?
C56 H32 0.9800 . ?
C56 H33 0.9800 . ?
C56 H34 0.9800 . ?
O2 C57 1.364(8) . ?
O2 H54 0.8400 . ?
C57 H55 0.9800 . ?
C57 H56 0.9800 . ?
C57 H57 0.9800 . ?
O3 C58 1.43(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N8 175.42(15) . . ?
N3 Fe1 N6 93.1(6) . . ?
N8 Fe1 N6 83.9(6) . . ?
N3 Fe1 N4 75.60(14) . . ?
N8 Fe1 N4 107.84(14) . . ?
N6 Fe1 N4 90.3(10) . . ?
N3 Fe1 N1 77.02(14) . . ?
N8 Fe1 N1 99.47(14) . . ?
N6 Fe1 N1 90.5(10) . . ?
N4 Fe1 N1 152.61(14) . . ?
N3 Fe1 N9 107.63(14) . . ?
N8 Fe1 N9 75.38(15) . . ?
N6 Fe1 N9 159.3(6) . . ?
N4 Fe1 N9 94.44(14) . . ?
N1 Fe1 N9 94.46(14) . . ?
N3 Fe1 N11 104.8(4) . . ?
N8 Fe1 N11 72.3(4) . . ?
N4 Fe1 N11 92.6(7) . . ?
N1 Fe1 N11 93.6(7) . . ?
N9 Fe1 N11 147.6(4) . . ?
C7 N1 C1 105.2(4) . . ?
C7 N1 Fe1 112.6(3) . . ?
C1 N1 Fe1 142.1(3) . . ?
N1 C1 C2 130.9(4) . . ?
N1 C1 C6 109.5(4) . . ?
C2 C1 C6 119.6(4) . . ?
C3 C2 C1 117.1(5) . . ?
C3 C2 H1 121.4 . . ?
C1 C2 H1 121.4 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H2 119.0 . . ?
C4 C3 H2 119.0 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H3 119.1 . . ?
C3 C4 H3 119.1 . . ?
C4 C5 C6 115.6(5) . . ?
C4 C5 H4 122.2 . . ?
C6 C5 H4 122.2 . . ?
N2 C6 C1 105.7(4) . . ?
N2 C6 C5 130.4(5) . . ?
C1 C6 C5 123.9(4) . . ?
C7 N2 C6 106.3(4) . . ?
C7 N2 H49 126.8 . . ?
C6 N2 H49 126.8 . . ?
N1 C7 N2 113.3(4) . . ?
N1 C7 C8 120.2(4) . . ?
N2 C7 C8 126.5(4) . . ?
N3 C8 C9 121.3(4) . . ?
N3 C8 C7 110.2(4) . . ?
C9 C8 C7 128.4(4) . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H13 120.6 . . ?
C10 C9 H13 120.6 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H14 119.8 . . ?
C11 C10 H14 119.8 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H15 120.8 . . ?
C10 C11 H15 120.8 . . ?
N3 C12 C11 121.0(4) . . ?
N3 C12 C13 112.1(4) . . ?
C11 C12 C13 126.8(4) . . ?
C12 N3 C8 119.9(4) . . ?
C12 N3 Fe1 120.4(3) . . ?
C8 N3 Fe1 119.7(3) . . ?
N5 N4 C13 104.6(4) . . ?
N5 N4 Fe1 138.2(3) . . ?
C13 N4 Fe1 115.5(3) . . ?
N4 N5 C15 112.5(4) . . ?
N4 N5 H50 123.8 . . ?
C15 N5 H50 123.8 . . ?
N4 C13 C14 110.7(4) . . ?
N4 C13 C12 116.1(4) . . ?
C14 C13 C12 132.9(4) . . ?
C15 C14 C13 105.8(4) . . ?
C15 C14 H16 127.1 . . ?
C13 C14 H16 127.1 . . ?
N5 C15 C14 106.4(4) . . ?
N5 C15 C16 123.4(4) . . ?
C14 C15 C16 130.1(5) . . ?
C21 C16 C17 118.0(5) . . ?
C21 C16 C15 122.9(5) . . ?
C17 C16 C15 119.0(5) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 122.2(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.3(5) . . ?
C20 C19 C22 121.6(5) . . ?
C18 C19 C22 121.0(5) . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H19 119.2 . . ?
C21 C20 H19 119.2 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H20 119.7 . . ?
C16 C21 H20 119.7 . . ?
C19 C22 H35 109.5 . . ?
C19 C22 H36 109.5 . . ?
H35 C22 H36 109.5 . . ?
C19 C22 H37 109.5 . . ?
H35 C22 H37 109.5 . . ?
H36 C22 H37 109.5 . . ?
C23 N6 C29 113.4(13) . . ?
C23 N6 Fe1 142.4(14) . . ?
C29 N6 Fe1 104.1(9) . . ?
N6 C23 C24 132.9(14) . . ?
N6 C23 C28 108.3(13) . . ?
C24 C23 C28 118.7(12) . . ?
C25 C24 C23 119.5(14) . . ?
C25 C24 H41 120.3 . . ?
C23 C24 H41 120.3 . . ?
C24 C25 C26 120.3(14) . . ?
C24 C25 H42 119.8 . . ?
C26 C25 H42 119.8 . . ?
C27 C26 C25 122.3(15) . . ?
C27 C26 H43 118.8 . . ?
C25 C26 H43 118.8 . . ?
C26 C27 C28 116.1(16) . . ?
C26 C27 H44 122.0 . . ?
C28 C27 H44 122.0 . . ?
N7 C28 C23 107.4(11) . . ?
N7 C28 C27 129.4(15) . . ?
C23 C28 C27 122.9(14) . . ?
C28 N7 C29 117.8(11) . . ?
C28 N7 H51 121.1 . . ?
C29 N7 H51 121.1 . . ?
N11 C29 N12 122.3(9) . . ?
N11 C29 C30 118.8(7) . . ?
N12 C29 C30 118.8(8) . . ?
C30 C29 N7 145.4(10) . . ?
C30 C29 N6 121.6(7) . . ?
N7 C29 N6 93.0(12) . . ?
N8 C30 C31 121.9(6) . . ?
N8 C30 C29 110.4(5) . . ?
C31 C30 C29 127.7(5) . . ?
C30 C31 C32 117.5(6) . . ?
C30 C31 H5 121.2 . . ?
C32 C31 H5 121.2 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H6 120.0 . . ?
C31 C32 H6 120.0 . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 H7 120.2 . . ?
C34 C33 H7 120.2 . . ?
N8 C34 C33 121.4(5) . . ?
N8 C34 C35 112.1(4) . . ?
C33 C34 C35 126.5(5) . . ?
C34 N8 C30 119.6(5) . . ?
C34 N8 Fe1 120.5(3) . . ?
C30 N8 Fe1 119.4(4) . . ?
N10 N9 C35 105.1(4) . . ?
N10 N9 Fe1 139.2(3) . . ?
C35 N9 Fe1 115.7(3) . . ?
N9 N10 C37 112.1(4) . . ?
N9 N10 H52 123.9 . . ?
C37 N10 H52 123.9 . . ?
N9 C35 C36 110.8(4) . . ?
N9 C35 C34 116.2(4) . . ?
C36 C35 C34 133.0(5) . . ?
C37 C36 C35 106.3(5) . . ?
C37 C36 H8 126.9 . . ?
C35 C36 H8 126.9 . . ?
N10 C37 C36 105.6(4) . . ?
N10 C37 C38 122.4(5) . . ?
C36 C37 C38 131.9(5) . . ?
C39 C38 C43 117.0(5) . . ?
C39 C38 C37 119.6(5) . . ?
C43 C38 C37 123.4(5) . . ?
C38 C39 C40 121.7(6) . . ?
C38 C39 H9 119.1 . . ?
C40 C39 H9 119.1 . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H10 119.7 . . ?
C41 C40 H10 119.7 . . ?
C42 C41 C40 117.8(6) . . ?
C42 C41 C44 121.1(6) . . ?
C40 C41 C44 121.1(6) . . ?
C41 C42 C43 121.4(6) . . ?
C41 C42 H11 119.3 . . ?
C43 C42 H11 119.3 . . ?
C42 C43 C38 121.6(6) . . ?
C42 C43 H12 119.2 . . ?
C38 C43 H12 119.2 . . ?
C41 C44 H38 109.5 . . ?
C41 C44 H39 109.5 . . ?
H38 C44 H39 109.5 . . ?
C41 C44 H40 109.5 . . ?
H38 C44 H40 109.5 . . ?
H39 C44 H40 109.5 . . ?
C29 N11 C45 103.0(10) . . ?
C29 N11 Fe1 118.3(8) . . ?
C45 N11 Fe1 138.7(9) . . ?
N11 C45 C46 130.9(10) . . ?
N11 C45 C50 109.3(9) . . ?
C46 C45 C50 119.7(8) . . ?
C47 C46 C45 118.4(10) . . ?
C47 C46 H45 120.8 . . ?
C45 C46 H45 120.8 . . ?
C46 C47 C48 120.1(10) . . ?
C46 C47 H46 120.0 . . ?
C48 C47 H46 120.0 . . ?
C49 C48 C47 123.5(11) . . ?
C49 C48 H47 118.2 . . ?
C47 C48 H47 118.2 . . ?
C48 C49 C50 114.3(9) . . ?
C48 C49 H48 122.9 . . ?
C50 C49 H48 122.9 . . ?
C45 C50 N12 106.6(8) . . ?
C45 C50 C49 123.8(9) . . ?
N12 C50 C49 129.5(10) . . ?
C29 N12 C50 98.7(8) . . ?
C29 N12 H53 130.6 . . ?
C50 N12 H53 130.6 . . ?
F2 B1 F1 109.7(6) . . ?
F2 B1 F3 112.3(6) . . ?
F1 B1 F3 107.9(5) . . ?
F2 B1 F4 104.1(5) . . ?
F1 B1 F4 111.7(5) . . ?
F3 B1 F4 111.1(5) . . ?
F5 B2 F8 117.1(6) . . ?
F5 B2 F6 114.7(6) . . ?
F8 B2 F6 111.0(5) . . ?
F5 B2 F7 104.0(6) . . ?
F8 B2 F7 104.8(6) . . ?
F6 B2 F7 103.5(6) . . ?
C51 O1 C54 113.6(5) . . ?
O1 C51 C53 110.5(6) . . ?
O1 C51 C52 107.5(6) . . ?
C53 C51 C52 113.1(8) . . ?
O1 C51 H21 108.5 . . ?
C53 C51 H21 108.5 . . ?
C52 C51 H21 108.5 . . ?
C51 C52 H22 109.5 . . ?
C51 C52 H23 109.5 . . ?
H22 C52 H23 109.5 . . ?
C51 C52 H24 109.5 . . ?
H22 C52 H24 109.5 . . ?
H23 C52 H24 109.5 . . ?
C51 C53 H25 109.5 . . ?
C51 C53 H26 109.5 . . ?
H25 C53 H26 109.5 . . ?
C51 C53 H27 109.5 . . ?
H25 C53 H27 109.5 . . ?
H26 C53 H27 109.5 . . ?
O1 C54 C55 107.0(6) . . ?
O1 C54 C56 108.3(6) . . ?
C55 C54 C56 113.6(6) . . ?
O1 C54 H28 109.3 . . ?
C55 C54 H28 109.3 . . ?
C56 C54 H28 109.3 . . ?
C54 C55 H29 109.5 . . ?
C54 C55 H30 109.5 . . ?
H29 C55 H30 109.5 . . ?
C54 C55 H31 109.5 . . ?
H29 C55 H31 109.5 . . ?
H30 C55 H31 109.5 . . ?
C54 C56 H32 109.5 . . ?
C54 C56 H33 109.5 . . ?
H32 C56 H33 109.5 . . ?
C54 C56 H34 109.5 . . ?
H32 C56 H34 109.5 . . ?
H33 C56 H34 109.5 . . ?
C57 O2 H54 109.5 . . ?
O2 C57 H55 109.5 . . ?
O2 C57 H56 109.5 . . ?
H55 C57 H56 109.5 . . ?
O2 C57 H57 109.5 . . ?
H55 C57 H57 109.5 . . ?
H56 C57 H57 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
C7 N1 C1 C2 -178.3(5) . . . . ?
Fe1 N1 C1 C2 6.1(8) . . . . ?
C7 N1 C1 C6 0.7(5) . . . . ?
Fe1 N1 C1 C6 -174.9(4) . . . . ?
N1 C1 C2 C3 178.8(5) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
N1 C1 C6 N2 -0.1(5) . . . . ?
C2 C1 C6 N2 179.0(4) . . . . ?
N1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C4 C5 C6 N2 -178.5(5) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C1 C6 N2 C7 -0.5(5) . . . . ?
C5 C6 N2 C7 177.6(5) . . . . ?
C1 N1 C7 N2 -1.0(5) . . . . ?
Fe1 N1 C7 N2 176.0(3) . . . . ?
C1 N1 C7 C8 177.7(4) . . . . ?
Fe1 N1 C7 C8 -5.2(5) . . . . ?
C6 N2 C7 N1 1.0(5) . . . . ?
C6 N2 C7 C8 -177.7(4) . . . . ?
N1 C7 C8 N3 4.8(6) . . . . ?
N2 C7 C8 N3 -176.6(4) . . . . ?
N1 C7 C8 C9 -176.9(5) . . . . ?
N2 C7 C8 C9 1.7(8) . . . . ?
N3 C8 C9 C10 -1.8(9) . . . . ?
C7 C8 C9 C10 -179.9(6) . . . . ?
C8 C9 C10 C11 2.7(11) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C10 C11 C12 N3 -3.1(9) . . . . ?
C10 C11 C12 C13 176.6(6) . . . . ?
C11 C12 N3 C8 4.0(7) . . . . ?
C13 C12 N3 C8 -175.8(4) . . . . ?
C11 C12 N3 Fe1 -177.1(4) . . . . ?
C13 C12 N3 Fe1 3.1(5) . . . . ?
C9 C8 N3 C12 -1.5(7) . . . . ?
C7 C8 N3 C12 176.9(4) . . . . ?
C9 C8 N3 Fe1 179.6(4) . . . . ?
C7 C8 N3 Fe1 -2.0(5) . . . . ?
C13 N4 N5 C15 -0.3(5) . . . . ?
Fe1 N4 N5 C15 163.6(3) . . . . ?
N5 N4 C13 C14 0.0(5) . . . . ?
Fe1 N4 C13 C14 -168.2(3) . . . . ?
N5 N4 C13 C12 174.4(4) . . . . ?
Fe1 N4 C13 C12 6.2(5) . . . . ?
N3 C12 C13 N4 -6.0(6) . . . . ?
C11 C12 C13 N4 174.2(5) . . . . ?
N3 C12 C13 C14 166.8(5) . . . . ?
C11 C12 C13 C14 -13.0(9) . . . . ?
N4 C13 C14 C15 0.3(6) . . . . ?
C12 C13 C14 C15 -172.8(5) . . . . ?
N4 N5 C15 C14 0.5(5) . . . . ?
N4 N5 C15 C16 -175.5(4) . . . . ?
C13 C14 C15 N5 -0.5(5) . . . . ?
C13 C14 C15 C16 175.2(5) . . . . ?
N5 C15 C16 C21 12.1(7) . . . . ?
C14 C15 C16 C21 -162.9(5) . . . . ?
N5 C15 C16 C17 -171.9(5) . . . . ?
C14 C15 C16 C17 13.1(8) . . . . ?
C21 C16 C17 C18 -0.1(8) . . . . ?
C15 C16 C17 C18 -176.3(5) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C17 C18 C19 C22 -179.3(5) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C22 C19 C20 C21 179.7(5) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C17 C16 C21 C20 0.5(8) . . . . ?
C15 C16 C21 C20 176.5(5) . . . . ?
C29 N6 C23 C24 -174.6(19) . . . . ?
Fe1 N6 C23 C24 3(6) . . . . ?
C29 N6 C23 C28 2(3) . . . . ?
Fe1 N6 C23 C28 179(3) . . . . ?
N6 C23 C24 C25 176(3) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C27 -4(3) . . . . ?
C25 C26 C27 C28 4(4) . . . . ?
N6 C23 C28 N7 -2(2) . . . . ?
C24 C23 C28 N7 174.8(15) . . . . ?
N6 C23 C28 C27 -177(3) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
C26 C27 C28 N7 -175(2) . . . . ?
C26 C27 C28 C23 -2(4) . . . . ?
C23 C28 N7 C29 2.0(19) . . . . ?
C27 C28 N7 C29 176(2) . . . . ?
C28 N7 C29 C30 178.4(10) . . . . ?
C28 N7 C29 N6 -0.8(18) . . . . ?
C23 N6 C29 C30 179.8(16) . . . . ?
Fe1 N6 C29 C30 1(2) . . . . ?
C23 N6 C29 N7 -1(2) . . . . ?
Fe1 N6 C29 N7 -179.1(14) . . . . ?
N11 C29 C30 N8 -2.5(16) . . . . ?
N12 C29 C30 N8 174.7(7) . . . . ?
N7 C29 C30 N8 174.9(11) . . . . ?
N6 C29 C30 N8 -6.1(16) . . . . ?
N11 C29 C30 C31 177.5(15) . . . . ?
N12 C29 C30 C31 -5.3(10) . . . . ?
N7 C29 C30 C31 -5.2(15) . . . . ?
N6 C29 C30 C31 173.9(16) . . . . ?
N8 C30 C31 C32 1.1(9) . . . . ?
C29 C30 C31 C32 -178.9(6) . . . . ?
C30 C31 C32 C33 -2.7(10) . . . . ?
C31 C32 C33 C34 3.3(10) . . . . ?
C32 C33 C34 N8 -2.4(8) . . . . ?
C32 C33 C34 C35 175.2(5) . . . . ?
C33 C34 N8 C30 0.7(7) . . . . ?
C35 C34 N8 C30 -177.2(4) . . . . ?
C33 C34 N8 Fe1 172.5(4) . . . . ?
C35 C34 N8 Fe1 -5.5(5) . . . . ?
C31 C30 N8 C34 -0.1(7) . . . . ?
C29 C30 N8 C34 179.9(4) . . . . ?
C31 C30 N8 Fe1 -171.9(4) . . . . ?
C29 C30 N8 Fe1 8.1(5) . . . . ?
C35 N9 N10 C37 0.2(5) . . . . ?
Fe1 N9 N10 C37 179.1(3) . . . . ?
N10 N9 C35 C36 -0.5(5) . . . . ?
Fe1 N9 C35 C36 -179.7(3) . . . . ?
N10 N9 C35 C34 177.7(4) . . . . ?
Fe1 N9 C35 C34 -1.5(5) . . . . ?
N8 C34 C35 N9 4.4(6) . . . . ?
C33 C34 C35 N9 -173.4(5) . . . . ?
N8 C34 C35 C36 -177.9(5) . . . . ?
C33 C34 C35 C36 4.3(9) . . . . ?
N9 C35 C36 C37 0.6(5) . . . . ?
C34 C35 C36 C37 -177.2(5) . . . . ?
N9 N10 C37 C36 0.1(5) . . . . ?
N9 N10 C37 C38 -179.6(4) . . . . ?
C35 C36 C37 N10 -0.5(5) . . . . ?
C35 C36 C37 C38 179.3(5) . . . . ?
N10 C37 C38 C39 -169.7(5) . . . . ?
C36 C37 C38 C39 10.6(9) . . . . ?
N10 C37 C38 C43 11.8(8) . . . . ?
C36 C37 C38 C43 -167.9(5) . . . . ?
C43 C38 C39 C40 0.5(9) . . . . ?
C37 C38 C39 C40 -178.1(6) . . . . ?
C38 C39 C40 C41 -1.9(11) . . . . ?
C39 C40 C41 C42 2.0(11) . . . . ?
C39 C40 C41 C44 -176.6(7) . . . . ?
C40 C41 C42 C43 -0.8(9) . . . . ?
C44 C41 C42 C43 177.9(6) . . . . ?
C41 C42 C43 C38 -0.6(9) . . . . ?
C39 C38 C43 C42 0.8(8) . . . . ?
C37 C38 C43 C42 179.3(5) . . . . ?
N12 C29 N11 C45 2(2) . . . . ?
C30 C29 N11 C45 178.7(10) . . . . ?
N12 C29 N11 Fe1 179.0(9) . . . . ?
C30 C29 N11 Fe1 -4(2) . . . . ?
C29 N11 C45 C46 -179.1(14) . . . . ?
Fe1 N11 C45 C46 4(4) . . . . ?
C29 N11 C45 C50 -2(2) . . . . ?
Fe1 N11 C45 C50 -178(2) . . . . ?
N11 C45 C46 C47 178.1(17) . . . . ?
C50 C45 C46 C47 0.7(18) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C49 -4(3) . . . . ?
C47 C48 C49 C50 4(3) . . . . ?
N11 C45 C50 N12 0.9(17) . . . . ?
C46 C45 C50 N12 178.8(12) . . . . ?
N11 C45 C50 C49 -178.4(15) . . . . ?
C46 C45 C50 C49 -0.4(18) . . . . ?
C48 C49 C50 C45 -1.6(19) . . . . ?
C48 C49 C50 N12 179.3(16) . . . . ?
N11 C29 N12 C50 -1.1(19) . . . . ?
C30 C29 N12 C50 -178.2(7) . . . . ?
C45 C50 N12 C29 -0.1(12) . . . . ?
C49 C50 N12 C29 179.2(10) . . . . ?
C54 O1 C51 C53 -73.8(8) . . . . ?
C54 O1 C51 C52 162.4(7) . . . . ?
C51 O1 C54 C55 138.9(6) . . . . ?
C51 O1 C54 C56 -98.3(6) . . . . ?

_refine_diff_density_max         1.842
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_Comp1_270K
_database_code_depnum_ccdc_archive 'CCDC 1889872'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H34 Fe N10, C6 H14 O, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            'C52 H56 B2 F8 Fe N10 O3'
_chemical_formula_weight         1098.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   32.372(12)
_cell_length_b                   16.452(6)
_cell_length_c                   24.557(16)
_cell_angle_alpha                90
_cell_angle_beta                 121.401(4)
_cell_angle_gamma                90
_cell_volume                     11164(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    5200
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.92

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             4560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.347
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            32071
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12718
_reflns_number_gt                6547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+3.0269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12718
_refine_ls_number_parameters     708
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67669(2) 0.41119(3) 0.59986(3) 0.04253(18) Uani 1 1 d . . . . .
N1 N 0.68286(11) 0.32817(16) 0.53481(16) 0.0466(7) Uani 1 1 d . . . . .
N2 N 0.67420(11) 0.20088(18) 0.49825(17) 0.0523(8) Uani 1 1 d . . . . .
H1 H 0.668641 0.149449 0.494491 0.063 Uiso 1 1 calc R U . . .
N3 N 0.66227(10) 0.29365(16) 0.62331(16) 0.0450(7) Uani 1 1 d . . . . .
N4 N 0.66214(10) 0.42993(16) 0.67741(16) 0.0461(7) Uani 1 1 d . . . . .
N5 N 0.65178(11) 0.49201(17) 0.70388(16) 0.0487(8) Uani 1 1 d . . . . .
H2 H 0.656730 0.542168 0.699166 0.058 Uiso 1 1 calc R U . . .
N6 N 0.60434(10) 0.44944(17) 0.52659(16) 0.0476(7) Uani 1 1 d . . . . .
N7 N 0.55790(11) 0.54005(18) 0.45183(17) 0.0545(8) Uani 1 1 d . . . . .
H3 H 0.549933 0.582602 0.428100 0.065 Uiso 1 1 calc DR U . . .
N8 N 0.68648(10) 0.52586(15) 0.56798(15) 0.0425(7) Uani 1 1 d . . . . .
N9 N 0.75457(10) 0.43826(17) 0.65830(16) 0.0449(7) Uani 1 1 d . . . . .
N10 N 0.79554(11) 0.40404(17) 0.70514(16) 0.0490(8) Uani 1 1 d . . . . .
H4 H 0.796514 0.358025 0.722391 0.059 Uiso 1 1 calc R U . . .
C1 C 0.69102(13) 0.3275(2) 0.48469(19) 0.0464(9) Uani 1 1 d . . . . .
C2 C 0.70408(15) 0.3900(2) 0.4581(2) 0.0577(11) Uani 1 1 d . . . . .
H5 H 0.708058 0.442959 0.473267 0.069 Uiso 1 1 calc R U . . .
C3 C 0.71089(15) 0.3704(3) 0.4086(2) 0.0629(11) Uani 1 1 d . . . . .
H6 H 0.718798 0.411333 0.389436 0.075 Uiso 1 1 calc R U . . .
C4 C 0.70616(16) 0.2904(3) 0.3866(2) 0.0649(11) Uani 1 1 d . . . . .
H7 H 0.711603 0.279410 0.353691 0.078 Uiso 1 1 calc R U . . .
C5 C 0.69370(15) 0.2277(3) 0.4122(2) 0.0601(11) Uani 1 1 d . . . . .
H8 H 0.690588 0.174581 0.397657 0.072 Uiso 1 1 calc R U . . .
C6 C 0.68596(13) 0.2482(2) 0.4614(2) 0.0503(9) Uani 1 1 d . . . . .
C7 C 0.67313(13) 0.2513(2) 0.5414(2) 0.0465(9) Uani 1 1 d . . . . .
C8 C 0.66324(13) 0.2285(2) 0.5909(2) 0.0486(9) Uani 1 1 d . . . . .
C9 C 0.65537(18) 0.1504(2) 0.6054(2) 0.0700(13) Uani 1 1 d . . . . .
H9 H 0.655848 0.105517 0.582744 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6468(2) 0.1420(2) 0.6545(3) 0.0847(16) Uani 1 1 d . . . . .
H10 H 0.642535 0.090327 0.666181 0.102 Uiso 1 1 calc R U . . .
C11 C 0.64459(18) 0.2091(2) 0.6867(2) 0.0682(13) Uani 1 1 d . . . . .
H11 H 0.638107 0.203194 0.719217 0.082 Uiso 1 1 calc R U . . .
C12 C 0.65218(13) 0.2852(2) 0.66954(19) 0.0473(9) Uani 1 1 d . . . . .
C13 C 0.64934(13) 0.3630(2) 0.69638(19) 0.0476(9) Uani 1 1 d . . . . .
C14 C 0.63118(14) 0.3834(2) 0.7351(2) 0.0517(10) Uani 1 1 d . . . . .
H12 H 0.620329 0.347834 0.754417 0.062 Uiso 1 1 calc R U . . .
C15 C 0.63258(13) 0.4670(2) 0.73901(19) 0.0485(9) Uani 1 1 d . . . . .
C16 C 0.61421(14) 0.5227(2) 0.7681(2) 0.0556(10) Uani 1 1 d . . . . .
C17 C 0.5998(2) 0.4927(3) 0.8083(3) 0.0842(16) Uani 1 1 d . . . . .
H13 H 0.603756 0.437716 0.818631 0.101 Uiso 1 1 calc R U . . .
C18 C 0.5798(2) 0.5427(3) 0.8331(3) 0.1000(19) Uani 1 1 d . . . . .
H14 H 0.570193 0.520613 0.859718 0.120 Uiso 1 1 calc R U . . .
C19 C 0.57345(17) 0.6245(3) 0.8199(3) 0.0730(13) Uani 1 1 d . . . . .
C20 C 0.58847(17) 0.6551(3) 0.7812(2) 0.0707(13) Uani 1 1 d . . . . .
H15 H 0.585257 0.710471 0.772322 0.085 Uiso 1 1 calc R U . . .
C21 C 0.60847(15) 0.6054(2) 0.7549(2) 0.0627(12) Uani 1 1 d . . . . .
H16 H 0.618020 0.627747 0.728404 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5524(2) 0.6788(3) 0.8495(3) 0.1029(19) Uani 1 1 d . . . . .
H43 H 0.572954 0.677350 0.895079 0.154 Uiso 1 1 calc R U . . .
H44 H 0.520696 0.659858 0.837268 0.154 Uiso 1 1 calc R U . . .
H45 H 0.550340 0.733552 0.834714 0.154 Uiso 1 1 calc R U . . .
C23 C 0.55621(13) 0.4235(2) 0.4963(2) 0.0503(10) Uani 1 1 d . . . . .
C24 C 0.53660(14) 0.3556(2) 0.5075(2) 0.0604(11) Uani 1 1 d . . . . .
H17 H 0.555861 0.317759 0.538705 0.072 Uiso 1 1 calc R U . . .
C25 C 0.48702(16) 0.3467(3) 0.4702(3) 0.0726(13) Uani 1 1 d . . . . .
H18 H 0.472634 0.301572 0.476362 0.087 Uiso 1 1 calc R U . . .
C26 C 0.45792(16) 0.4031(3) 0.4237(3) 0.0720(13) Uani 1 1 d . . . . .
H19 H 0.424647 0.394706 0.399993 0.086 Uiso 1 1 calc R U . . .
C27 C 0.47662(14) 0.4702(3) 0.4119(2) 0.0673(12) Uani 1 1 d . . . . .
H20 H 0.457031 0.507312 0.380299 0.081 Uiso 1 1 calc R U . . .
C28 C 0.52687(13) 0.4805(2) 0.4498(2) 0.0528(10) Uani 1 1 d . . . . .
C29 C 0.60325(13) 0.5185(2) 0.49839(19) 0.0476(9) Uani 1 1 d . . . . .
C30 C 0.64810(13) 0.5633(2) 0.5178(2) 0.0482(9) Uani 1 1 d . . . . .
C31 C 0.65361(15) 0.6316(2) 0.4900(2) 0.0647(12) Uani 1 1 d . . . . .
H21 H 0.627067 0.655775 0.455005 0.078 Uiso 1 1 calc R U . . .
C32 C 0.69942(16) 0.6634(2) 0.5151(3) 0.0709(13) Uani 1 1 d . . . . .
H22 H 0.704059 0.709440 0.496992 0.085 Uiso 1 1 calc R U . . .
C33 C 0.73841(15) 0.6269(2) 0.5671(2) 0.0605(11) Uani 1 1 d . . . . .
H23 H 0.769298 0.648794 0.585033 0.073 Uiso 1 1 calc R U . . .
C34 C 0.73066(13) 0.5568(2) 0.59213(19) 0.0461(9) Uani 1 1 d . . . . .
C35 C 0.76849(12) 0.5086(2) 0.64449(19) 0.0441(9) Uani 1 1 d . . . . .
C36 C 0.81831(13) 0.5188(2) 0.6834(2) 0.0505(9) Uani 1 1 d . . . . .
H24 H 0.836588 0.562422 0.683437 0.061 Uiso 1 1 calc R U . . .
C37 C 0.83512(13) 0.4502(2) 0.7221(2) 0.0491(9) Uani 1 1 d . . . . .
C38 C 0.88450(14) 0.4253(2) 0.7722(2) 0.0554(10) Uani 1 1 d . . . . .
C39 C 0.92189(16) 0.4810(3) 0.7941(3) 0.0863(17) Uani 1 1 d . . . . .
H25 H 0.915988 0.532979 0.776744 0.104 Uiso 1 1 calc R U . . .
C40 C 0.96832(18) 0.4589(3) 0.8420(3) 0.105(2) Uani 1 1 d . . . . .
H26 H 0.993014 0.497212 0.857132 0.126 Uiso 1 1 calc R U . . .
C41 C 0.97884(17) 0.3814(3) 0.8679(3) 0.0813(15) Uani 1 1 d . . . . .
C42 C 0.94163(17) 0.3272(3) 0.8442(3) 0.0807(15) Uani 1 1 d . . . . .
H27 H 0.947581 0.274452 0.860185 0.097 Uiso 1 1 calc R U . . .
C43 C 0.89516(15) 0.3486(3) 0.7969(2) 0.0673(12) Uani 1 1 d . . . . .
H28 H 0.870674 0.309880 0.781603 0.081 Uiso 1 1 calc R U . . .
C44 C 1.02935(18) 0.3582(4) 0.9214(3) 0.121(2) Uani 1 1 d . . . . .
H46 H 1.052548 0.374610 0.910387 0.182 Uiso 1 1 calc R U . . .
H47 H 1.031092 0.300404 0.927598 0.182 Uiso 1 1 calc R U . . .
H48 H 1.036354 0.384950 0.960053 0.182 Uiso 1 1 calc R U . . .
B1 B 0.7883(2) 0.1888(3) 0.7847(3) 0.0720(16) Uani 1 1 d . . . . .
B2 B 0.6119(2) 0.7871(4) 0.3433(4) 0.0797(18) Uani 1 1 d . . . . .
F1 F 0.78556(14) 0.25652(18) 0.7541(2) 0.1240(13) Uani 1 1 d . . . . .
F2 F 0.83396(14) 0.1662(3) 0.8272(2) 0.1526(17) Uani 1 1 d . . . . .
F3 F 0.76123(16) 0.1975(3) 0.8109(2) 0.1568(18) Uani 1 1 d . . . . .
F4 F 0.77198(19) 0.1276(3) 0.7429(3) 0.202(3) Uani 1 1 d . . . . .
F5 F 0.59646(19) 0.7111(2) 0.3326(2) 0.1621(19) Uani 1 1 d . . . . .
F6 F 0.65149(19) 0.8043(4) 0.3961(3) 0.211(3) Uani 1 1 d . . . . .
F7 F 0.5797(3) 0.8204(4) 0.3563(4) 0.262(4) Uani 1 1 d . . . . .
F8 F 0.60883(18) 0.8223(3) 0.2937(2) 0.1649(19) Uani 1 1 d . . . . .
O1 O 0.65898(13) -0.0730(2) 0.5604(2) 0.0937(12) Uani 1 1 d . . . . .
O2 O 0.64771(17) 0.04146(17) 0.4759(2) 0.0967(12) Uani 1 1 d . . . . .
H55 H 0.663202 0.007680 0.503783 0.145 Uiso 1 1 calc R U . . .
O3 O 0.52879(14) 0.6753(3) 0.3735(2) 0.1267(18) Uani 1 1 d D U . . .
H62 H 0.5495(5) 0.7065(13) 0.3738(14) 0.190 Uiso 1 1 d D U . . .
C45 C 0.7065(2) -0.1059(3) 0.6058(4) 0.106(2) Uani 1 1 d . . . . .
H29 H 0.703141 -0.162003 0.616355 0.127 Uiso 1 1 calc R U . . .
C46 C 0.7364(3) -0.1046(5) 0.5743(5) 0.153(3) Uani 1 1 d . . . . .
H30 H 0.717675 -0.126617 0.532004 0.229 Uiso 1 1 calc R U . . .
H31 H 0.765095 -0.136641 0.598972 0.229 Uiso 1 1 calc R U . . .
H32 H 0.745344 -0.049576 0.572030 0.229 Uiso 1 1 calc R U . . .
C47 C 0.7279(2) -0.0543(5) 0.6650(3) 0.127(2) Uani 1 1 d . . . . .
H33 H 0.735249 -0.001327 0.655870 0.191 Uiso 1 1 calc R U . . .
H34 H 0.757021 -0.079289 0.698154 0.191 Uiso 1 1 calc R U . . .
H35 H 0.705088 -0.049389 0.678591 0.191 Uiso 1 1 calc R U . . .
C48 C 0.6193(2) -0.1105(4) 0.5600(3) 0.0997(19) Uani 1 1 d . . . . .
H36 H 0.628085 -0.118787 0.604301 0.120 Uiso 1 1 calc R U . . .
C49 C 0.5775(3) -0.0544(5) 0.5292(5) 0.167(4) Uani 1 1 d . . . . .
H37 H 0.551560 -0.075833 0.533131 0.251 Uiso 1 1 calc R U . . .
H38 H 0.566798 -0.048677 0.484858 0.251 Uiso 1 1 calc R U . . .
H39 H 0.586906 -0.002214 0.549604 0.251 Uiso 1 1 calc R U . . .
C50 C 0.6078(3) -0.1897(5) 0.5283(6) 0.202(5) Uani 1 1 d . . . . .
H40 H 0.594268 -0.182058 0.483348 0.304 Uiso 1 1 calc R U . . .
H41 H 0.584907 -0.217412 0.535256 0.304 Uiso 1 1 calc R U . . .
H42 H 0.636873 -0.221467 0.545474 0.304 Uiso 1 1 calc R U . . .
C51 C 0.6377(4) 0.0115(4) 0.4181(5) 0.189(5) Uani 1 1 d . . . . .
H49 H 0.613957 0.045339 0.384429 0.284 Uiso 1 1 calc R U . . .
H50 H 0.625393 -0.042858 0.412732 0.284 Uiso 1 1 calc R U . . .
H51 H 0.666773 0.011075 0.416622 0.284 Uiso 1 1 calc R U . . .
C52 C 0.4922(7) 0.6596(15) 0.3153(11) 0.269(12) Uani 0.5 1 d D U P A 1
H52 H 0.498996 0.681810 0.284566 0.403 Uiso 0.5 1 calc R U P A 1
H53 H 0.463240 0.683778 0.309554 0.403 Uiso 0.5 1 calc R U P A 1
H54 H 0.487934 0.601879 0.309411 0.403 Uiso 0.5 1 calc R U P A 1
C53 C 0.4894(4) 0.7293(7) 0.3587(7) 0.096(4) Uani 0.5 1 d D U P A -1
H56 H 0.471750 0.708916 0.377253 0.144 Uiso 0.5 1 calc R U P A -1
H57 H 0.468299 0.732851 0.313214 0.144 Uiso 0.5 1 calc R U P A -1
H58 H 0.501981 0.782289 0.375616 0.144 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.129(3) . ?
Fe1 N3 2.138(3) . ?
Fe1 N6 2.174(3) . ?
Fe1 N1 2.188(3) . ?
Fe1 N9 2.201(3) . ?
Fe1 N4 2.209(3) . ?
N1 C7 1.333(4) . ?
N1 C1 1.387(5) . ?
N2 C7 1.361(5) . ?
N2 C6 1.388(5) . ?
N2 H1 0.8600 . ?
N3 C12 1.342(5) . ?
N3 C8 1.345(5) . ?
N4 C13 1.342(4) . ?
N4 N5 1.344(4) . ?
N5 C15 1.363(5) . ?
N5 H2 0.8600 . ?
N6 C29 1.321(5) . ?
N6 C23 1.398(4) . ?
N7 C29 1.356(5) . ?
N7 C28 1.385(4) . ?
N7 H3 0.8600 . ?
N8 C34 1.331(4) . ?
N8 C30 1.359(5) . ?
N9 N10 1.345(4) . ?
N9 C35 1.347(4) . ?
N10 C37 1.355(4) . ?
N10 H4 0.8600 . ?
C1 C2 1.396(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.383(6) . ?
C2 H5 0.9300 . ?
C3 C4 1.401(6) . ?
C3 H6 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H7 0.9300 . ?
C5 C6 1.397(6) . ?
C5 H8 0.9300 . ?
C7 C8 1.458(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.465(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.377(5) . ?
C14 H12 0.9300 . ?
C15 C16 1.465(5) . ?
C16 C17 1.385(6) . ?
C16 C21 1.388(5) . ?
C17 C18 1.372(6) . ?
C17 H13 0.9300 . ?
C18 C19 1.374(7) . ?
C18 H14 0.9300 . ?
C19 C20 1.368(6) . ?
C19 C22 1.518(6) . ?
C20 C21 1.393(6) . ?
C20 H15 0.9300 . ?
C21 H16 0.9300 . ?
C22 H43 0.9600 . ?
C22 H44 0.9600 . ?
C22 H45 0.9600 . ?
C23 C24 1.383(5) . ?
C23 C28 1.398(6) . ?
C24 C25 1.380(6) . ?
C24 H17 0.9300 . ?
C25 C26 1.389(7) . ?
C25 H18 0.9300 . ?
C26 C27 1.362(6) . ?
C26 H19 0.9300 . ?
C27 C28 1.401(5) . ?
C27 H20 0.9300 . ?
C29 C30 1.469(5) . ?
C30 C31 1.374(5) . ?
C31 C32 1.378(6) . ?
C31 H21 0.9300 . ?
C32 C33 1.380(6) . ?
C32 H22 0.9300 . ?
C33 C34 1.390(5) . ?
C33 H23 0.9300 . ?
C34 C35 1.464(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.390(5) . ?
C36 H24 0.9300 . ?
C37 C38 1.479(5) . ?
C38 C43 1.365(6) . ?
C38 C39 1.383(6) . ?
C39 C40 1.390(7) . ?
C39 H25 0.9300 . ?
C40 C41 1.386(7) . ?
C40 H26 0.9300 . ?
C41 C42 1.362(7) . ?
C41 C44 1.519(7) . ?
C42 C43 1.384(6) . ?
C42 H27 0.9300 . ?
C43 H28 0.9300 . ?
C44 H46 0.9600 . ?
C44 H47 0.9600 . ?
C44 H48 0.9600 . ?
B1 F1 1.320(6) . ?
B1 F4 1.334(7) . ?
B1 F3 1.340(6) . ?
B1 F2 1.343(7) . ?
B2 F6 1.293(8) . ?
B2 F8 1.305(8) . ?
B2 F5 1.320(6) . ?
B2 F7 1.353(7) . ?
O1 C48 1.421(6) . ?
O1 C45 1.454(7) . ?
O2 C51 1.372(8) . ?
O2 H55 0.8200 . ?
O3 C52 1.32(2) . ?
O3 C53 1.436(10) . ?
O3 H62 0.8403(11) . ?
C45 C47 1.504(9) . ?
C45 C46 1.523(10) . ?
C45 H29 0.9800 . ?
C46 H30 0.9600 . ?
C46 H31 0.9600 . ?
C46 H32 0.9600 . ?
C47 H33 0.9600 . ?
C47 H34 0.9600 . ?
C47 H35 0.9600 . ?
C48 C50 1.462(9) . ?
C48 C49 1.480(9) . ?
C48 H36 0.9800 . ?
C49 H37 0.9600 . ?
C49 H38 0.9600 . ?
C49 H39 0.9600 . ?
C50 H40 0.9600 . ?
C50 H41 0.9600 . ?
C50 H42 0.9600 . ?
C51 H49 0.9600 . ?
C51 H50 0.9600 . ?
C51 H51 0.9600 . ?
C52 C53 1.60(3) . ?
C52 H52 0.9600 . ?
C52 H53 0.9600 . ?
C52 H54 0.9600 . ?
C53 H56 0.9600 . ?
C53 H57 0.9600 . ?
C53 H58 0.9600 . ?

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
N8 Fe1 N3 174.96(12) . . ?
N8 Fe1 N6 75.03(11) . . ?
N3 Fe1 N6 101.10(11) . . ?
N8 Fe1 N1 101.36(11) . . ?
N3 Fe1 N1 75.40(11) . . ?
N6 Fe1 N1 92.59(12) . . ?
N8 Fe1 N9 73.80(11) . . ?
N3 Fe1 N9 110.14(11) . . ?
N6 Fe1 N9 148.77(11) . . ?
N1 Fe1 N9 95.34(11) . . ?
N8 Fe1 N4 109.44(11) . . ?
N3 Fe1 N4 73.70(11) . . ?
N6 Fe1 N4 92.95(12) . . ?
N1 Fe1 N4 149.10(11) . . ?
N9 Fe1 N4 95.51(12) . . ?
C7 N1 C1 105.5(3) . . ?
C7 N1 Fe1 112.7(2) . . ?
C1 N1 Fe1 141.7(2) . . ?
C7 N2 C6 107.0(3) . . ?
C7 N2 H1 126.5 . . ?
C6 N2 H1 126.5 . . ?
C12 N3 C8 120.6(3) . . ?
C12 N3 Fe1 120.4(2) . . ?
C8 N3 Fe1 119.1(2) . . ?
C13 N4 N5 104.8(3) . . ?
C13 N4 Fe1 115.3(2) . . ?
N5 N4 Fe1 137.9(2) . . ?
N4 N5 C15 112.8(3) . . ?
N4 N5 H2 123.6 . . ?
C15 N5 H2 123.6 . . ?
C29 N6 C23 105.4(3) . . ?
C29 N6 Fe1 113.9(2) . . ?
C23 N6 Fe1 140.7(2) . . ?
C29 N7 C28 107.0(3) . . ?
C29 N7 H3 126.5 . . ?
C28 N7 H3 126.5 . . ?
C34 N8 C30 119.5(3) . . ?
C34 N8 Fe1 120.4(2) . . ?
C30 N8 Fe1 119.6(2) . . ?
N10 N9 C35 105.3(3) . . ?
N10 N9 Fe1 139.2(2) . . ?
C35 N9 Fe1 115.4(2) . . ?
N9 N10 C37 112.4(3) . . ?
N9 N10 H4 123.8 . . ?
C37 N10 H4 123.8 . . ?
N1 C1 C2 130.7(3) . . ?
N1 C1 C6 109.5(3) . . ?
C2 C1 C6 119.7(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H5 121.1 . . ?
C1 C2 H5 121.1 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H6 119.3 . . ?
C4 C3 H6 119.3 . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 H7 119.1 . . ?
C3 C4 H7 119.1 . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 H8 121.9 . . ?
C6 C5 H8 121.9 . . ?
N2 C6 C5 131.4(4) . . ?
N2 C6 C1 105.7(3) . . ?
C5 C6 C1 122.9(4) . . ?
N1 C7 N2 112.3(3) . . ?
N1 C7 C8 121.0(3) . . ?
N2 C7 C8 126.7(3) . . ?
N3 C8 C9 121.3(4) . . ?
N3 C8 C7 111.7(3) . . ?
C9 C8 C7 126.9(3) . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 120.8(3) . . ?
N3 C12 C13 112.9(3) . . ?
C11 C12 C13 126.3(4) . . ?
N4 C13 C14 110.8(3) . . ?
N4 C13 C12 117.2(3) . . ?
C14 C13 C12 131.7(3) . . ?
C15 C14 C13 106.1(3) . . ?
C15 C14 H12 126.9 . . ?
C13 C14 H12 126.9 . . ?
N5 C15 C14 105.4(3) . . ?
N5 C15 C16 123.7(3) . . ?
C14 C15 C16 130.7(3) . . ?
C17 C16 C21 117.5(4) . . ?
C17 C16 C15 119.8(4) . . ?
C21 C16 C15 122.6(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H13 119.5 . . ?
C16 C17 H13 119.5 . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H14 119.0 . . ?
C19 C18 H14 119.0 . . ?
C20 C19 C18 117.5(4) . . ?
C20 C19 C22 121.7(5) . . ?
C18 C19 C22 120.8(5) . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H15 119.2 . . ?
C21 C20 H15 119.2 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H16 119.8 . . ?
C20 C21 H16 119.8 . . ?
C19 C22 H43 109.5 . . ?
C19 C22 H44 109.5 . . ?
H43 C22 H44 109.5 . . ?
C19 C22 H45 109.5 . . ?
H43 C22 H45 109.5 . . ?
H44 C22 H45 109.5 . . ?
C24 C23 N6 129.8(4) . . ?
C24 C23 C28 121.2(4) . . ?
N6 C23 C28 109.0(3) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 H17 121.7 . . ?
C23 C24 H17 121.7 . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H18 119.0 . . ?
C26 C25 H18 119.0 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H19 119.0 . . ?
C25 C26 H19 119.0 . . ?
C26 C27 C28 116.6(4) . . ?
C26 C27 H20 121.7 . . ?
C28 C27 H20 121.7 . . ?
N7 C28 C23 105.8(3) . . ?
N7 C28 C27 132.8(4) . . ?
C23 C28 C27 121.3(4) . . ?
N6 C29 N7 112.9(3) . . ?
N6 C29 C30 120.6(3) . . ?
N7 C29 C30 126.5(3) . . ?
N8 C30 C31 121.9(3) . . ?
N8 C30 C29 110.4(3) . . ?
C31 C30 C29 127.7(4) . . ?
C30 C31 C32 118.4(4) . . ?
C30 C31 H21 120.8 . . ?
C32 C31 H21 120.8 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H22 119.9 . . ?
C33 C32 H22 119.9 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H23 120.6 . . ?
C34 C33 H23 120.6 . . ?
N8 C34 C33 121.3(4) . . ?
N8 C34 C35 113.4(3) . . ?
C33 C34 C35 125.3(3) . . ?
N9 C35 C36 110.5(3) . . ?
N9 C35 C34 116.8(3) . . ?
C36 C35 C34 132.7(3) . . ?
C37 C36 C35 105.8(3) . . ?
C37 C36 H24 127.1 . . ?
C35 C36 H24 127.1 . . ?
N10 C37 C36 105.9(3) . . ?
N10 C37 C38 122.6(3) . . ?
C36 C37 C38 131.5(3) . . ?
C43 C38 C39 118.2(4) . . ?
C43 C38 C37 122.6(4) . . ?
C39 C38 C37 119.2(4) . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H25 120.1 . . ?
C40 C39 H25 120.1 . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 H26 119.1 . . ?
C39 C40 H26 119.1 . . ?
C42 C41 C40 117.1(5) . . ?
C42 C41 C44 121.3(5) . . ?
C40 C41 C44 121.6(5) . . ?
C41 C42 C43 121.7(5) . . ?
C41 C42 H27 119.2 . . ?
C43 C42 H27 119.2 . . ?
C38 C43 C42 121.4(4) . . ?
C38 C43 H28 119.3 . . ?
C42 C43 H28 119.3 . . ?
C41 C44 H46 109.5 . . ?
C41 C44 H47 109.5 . . ?
H46 C44 H47 109.5 . . ?
C41 C44 H48 109.5 . . ?
H46 C44 H48 109.5 . . ?
H47 C44 H48 109.5 . . ?
F1 B1 F4 108.6(6) . . ?
F1 B1 F3 108.4(4) . . ?
F4 B1 F3 110.7(5) . . ?
F1 B1 F2 113.5(5) . . ?
F4 B1 F2 103.0(5) . . ?
F3 B1 F2 112.6(6) . . ?
F6 B2 F8 113.0(5) . . ?
F6 B2 F5 118.7(7) . . ?
F8 B2 F5 113.5(6) . . ?
F6 B2 F7 99.1(7) . . ?
F8 B2 F7 110.3(7) . . ?
F5 B2 F7 100.0(5) . . ?
C48 O1 C45 115.8(4) . . ?
C51 O2 H55 109.5 . . ?
C52 O3 C53 70.8(13) . . ?
C52 O3 H62 113(2) . . ?
C53 O3 H62 102.8(16) . . ?
O1 C45 C47 107.6(5) . . ?
O1 C45 C46 107.7(6) . . ?
C47 C45 C46 112.8(6) . . ?
O1 C45 H29 109.6 . . ?
C47 C45 H29 109.6 . . ?
C46 C45 H29 109.6 . . ?
C45 C46 H30 109.5 . . ?
C45 C46 H31 109.5 . . ?
H30 C46 H31 109.5 . . ?
C45 C46 H32 109.5 . . ?
H30 C46 H32 109.5 . . ?
H31 C46 H32 109.5 . . ?
C45 C47 H33 109.5 . . ?
C45 C47 H34 109.5 . . ?
H33 C47 H34 109.5 . . ?
C45 C47 H35 109.5 . . ?
H33 C47 H35 109.5 . . ?
H34 C47 H35 109.5 . . ?
O1 C48 C50 111.5(6) . . ?
O1 C48 C49 108.4(5) . . ?
C50 C48 C49 111.9(7) . . ?
O1 C48 H36 108.3 . . ?
C50 C48 H36 108.3 . . ?
C49 C48 H36 108.3 . . ?
C48 C49 H37 109.5 . . ?
C48 C49 H38 109.5 . . ?
H37 C49 H38 109.5 . . ?
C48 C49 H39 109.5 . . ?
H37 C49 H39 109.5 . . ?
H38 C49 H39 109.5 . . ?
C48 C50 H40 109.5 . . ?
C48 C50 H41 109.5 . . ?
H40 C50 H41 109.5 . . ?
C48 C50 H42 109.5 . . ?
H40 C50 H42 109.5 . . ?
H41 C50 H42 109.5 . . ?
O2 C51 H49 109.5 . . ?
O2 C51 H50 109.5 . . ?
H49 C51 H50 109.5 . . ?
O2 C51 H51 109.5 . . ?
H49 C51 H51 109.5 . . ?
H50 C51 H51 109.5 . . ?
O3 C52 C53 57.9(12) . . ?
O3 C52 H52 109.5 . . ?
C53 C52 H52 111.5 . . ?
O3 C52 H53 109.5 . . ?
C53 C52 H53 53.9 . . ?
H52 C52 H53 109.5 . . ?
O3 C52 H54 109.5 . . ?
C53 C52 H54 139.0 . . ?
H52 C52 H54 109.5 . . ?
H53 C52 H54 109.5 . . ?
O3 C53 C52 51.3(8) . . ?
O3 C53 H56 109.5 . . ?
C52 C53 H56 108.7 . . ?
O3 C53 H57 109.5 . . ?
C52 C53 H57 61.5 . . ?
H56 C53 H57 109.5 . . ?
O3 C53 H58 109.5 . . ?
C52 C53 H58 141.4 . . ?
H56 C53 H58 109.5 . . ?
H57 C53 H58 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
C13 N4 N5 C15 -0.2(4) . . . . ?
Fe1 N4 N5 C15 162.2(3) . . . . ?
C35 N9 N10 C37 0.5(4) . . . . ?
Fe1 N9 N10 C37 178.0(3) . . . . ?
C7 N1 C1 C2 -177.8(4) . . . . ?
Fe1 N1 C1 C2 7.1(7) . . . . ?
C7 N1 C1 C6 0.0(4) . . . . ?
Fe1 N1 C1 C6 -175.1(3) . . . . ?
N1 C1 C2 C3 178.5(4) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C7 N2 C6 C5 177.3(4) . . . . ?
C7 N2 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 N2 -178.4(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
N1 C1 C6 N2 0.4(4) . . . . ?
C2 C1 C6 N2 178.5(3) . . . . ?
N1 C1 C6 C5 -177.7(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C1 N1 C7 N2 -0.4(4) . . . . ?
Fe1 N1 C7 N2 176.3(2) . . . . ?
C1 N1 C7 C8 179.1(3) . . . . ?
Fe1 N1 C7 C8 -4.2(4) . . . . ?
C6 N2 C7 N1 0.7(4) . . . . ?
C6 N2 C7 C8 -178.8(4) . . . . ?
C12 N3 C8 C9 -2.0(6) . . . . ?
Fe1 N3 C8 C9 178.3(3) . . . . ?
C12 N3 C8 C7 177.9(3) . . . . ?
Fe1 N3 C8 C7 -1.8(4) . . . . ?
N1 C7 C8 N3 4.1(5) . . . . ?
N2 C7 C8 N3 -176.5(3) . . . . ?
N1 C7 C8 C9 -176.0(4) . . . . ?
N2 C7 C8 C9 3.4(7) . . . . ?
N3 C8 C9 C10 -0.4(7) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C8 C9 C10 C11 2.1(8) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C8 N3 C12 C11 2.8(6) . . . . ?
Fe1 N3 C12 C11 -177.5(3) . . . . ?
C8 N3 C12 C13 -175.9(3) . . . . ?
Fe1 N3 C12 C13 3.8(4) . . . . ?
C10 C11 C12 N3 -1.0(7) . . . . ?
C10 C11 C12 C13 177.4(4) . . . . ?
N5 N4 C13 C14 -0.3(4) . . . . ?
Fe1 N4 C13 C14 -167.4(3) . . . . ?
N5 N4 C13 C12 174.2(3) . . . . ?
Fe1 N4 C13 C12 7.2(4) . . . . ?
N3 C12 C13 N4 -7.2(5) . . . . ?
C11 C12 C13 N4 174.2(4) . . . . ?
N3 C12 C13 C14 166.0(4) . . . . ?
C11 C12 C13 C14 -12.6(7) . . . . ?
N4 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C15 -172.8(4) . . . . ?
N4 N5 C15 C14 0.7(4) . . . . ?
N4 N5 C15 C16 -174.4(3) . . . . ?
C13 C14 C15 N5 -0.8(4) . . . . ?
C13 C14 C15 C16 173.7(4) . . . . ?
N5 C15 C16 C17 -173.5(4) . . . . ?
C14 C15 C16 C17 12.8(7) . . . . ?
N5 C15 C16 C21 9.3(6) . . . . ?
C14 C15 C16 C21 -164.4(4) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
C15 C16 C17 C18 -176.1(5) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C17 C18 C19 C22 -178.4(6) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
C22 C19 C20 C21 179.0(5) . . . . ?
C17 C16 C21 C20 -0.6(7) . . . . ?
C15 C16 C21 C20 176.6(4) . . . . ?
C19 C20 C21 C16 -0.8(8) . . . . ?
C29 N6 C23 C24 -178.9(4) . . . . ?
Fe1 N6 C23 C24 3.6(7) . . . . ?
C29 N6 C23 C28 -0.7(4) . . . . ?
Fe1 N6 C23 C28 -178.2(3) . . . . ?
N6 C23 C24 C25 178.8(4) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C29 N7 C28 C23 -0.8(4) . . . . ?
C29 N7 C28 C27 180.0(4) . . . . ?
C24 C23 C28 N7 179.3(4) . . . . ?
N6 C23 C28 N7 0.9(4) . . . . ?
C24 C23 C28 C27 -1.3(6) . . . . ?
N6 C23 C28 C27 -179.7(4) . . . . ?
C26 C27 C28 N7 -179.5(4) . . . . ?
C26 C27 C28 C23 1.4(6) . . . . ?
C23 N6 C29 N7 0.2(4) . . . . ?
Fe1 N6 C29 N7 178.5(3) . . . . ?
C23 N6 C29 C30 -179.3(3) . . . . ?
Fe1 N6 C29 C30 -1.1(4) . . . . ?
C28 N7 C29 N6 0.4(4) . . . . ?
C28 N7 C29 C30 179.9(4) . . . . ?
C34 N8 C30 C31 1.6(6) . . . . ?
Fe1 N8 C30 C31 -171.1(3) . . . . ?
C34 N8 C30 C29 179.2(3) . . . . ?
Fe1 N8 C30 C29 6.5(4) . . . . ?
N6 C29 C30 N8 -3.4(5) . . . . ?
N7 C29 C30 N8 177.1(4) . . . . ?
N6 C29 C30 C31 174.0(4) . . . . ?
N7 C29 C30 C31 -5.4(7) . . . . ?
N8 C30 C31 C32 -1.5(7) . . . . ?
C29 C30 C31 C32 -178.7(4) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C30 N8 C34 C33 0.1(6) . . . . ?
Fe1 N8 C34 C33 172.7(3) . . . . ?
C30 N8 C34 C35 -178.1(3) . . . . ?
Fe1 N8 C34 C35 -5.4(4) . . . . ?
C32 C33 C34 N8 -1.7(6) . . . . ?
C32 C33 C34 C35 176.2(4) . . . . ?
N10 N9 C35 C36 -0.7(4) . . . . ?
Fe1 N9 C35 C36 -178.9(2) . . . . ?
N10 N9 C35 C34 177.1(3) . . . . ?
Fe1 N9 C35 C34 -1.1(4) . . . . ?
N8 C34 C35 N9 4.2(5) . . . . ?
C33 C34 C35 N9 -173.9(4) . . . . ?
N8 C34 C35 C36 -178.6(4) . . . . ?
C33 C34 C35 C36 3.3(7) . . . . ?
N9 C35 C36 C37 0.7(4) . . . . ?
C34 C35 C36 C37 -176.7(4) . . . . ?
N9 N10 C37 C36 0.0(4) . . . . ?
N9 N10 C37 C38 -179.5(3) . . . . ?
C35 C36 C37 N10 -0.4(4) . . . . ?
C35 C36 C37 C38 179.0(4) . . . . ?
N10 C37 C38 C43 12.1(6) . . . . ?
C36 C37 C38 C43 -167.2(4) . . . . ?
N10 C37 C38 C39 -169.6(4) . . . . ?
C36 C37 C38 C39 11.0(7) . . . . ?
C43 C38 C39 C40 -2.9(8) . . . . ?
C37 C38 C39 C40 178.8(5) . . . . ?
C38 C39 C40 C41 1.7(10) . . . . ?
C39 C40 C41 C42 0.2(10) . . . . ?
C39 C40 C41 C44 -178.5(6) . . . . ?
C40 C41 C42 C43 -0.8(9) . . . . ?
C44 C41 C42 C43 177.9(5) . . . . ?
C39 C38 C43 C42 2.4(7) . . . . ?
C37 C38 C43 C42 -179.4(4) . . . . ?
C41 C42 C43 C38 -0.5(8) . . . . ?
C48 O1 C45 C47 -95.4(6) . . . . ?
C48 O1 C45 C46 142.8(5) . . . . ?
C45 O1 C48 C50 -75.5(8) . . . . ?
C45 O1 C48 C49 160.8(7) . . . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Comp2
_database_code_depnum_ccdc_archive 'CCDC 1889874'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C48 H42 Fe N10), 4(B F4), 2(C4 H8 O2), 3(C H4 O)'
_chemical_formula_sum            'C53.50 H56 B2 F8 Fe N10 O3.50'
_chemical_formula_weight         1124.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.496(10)
_cell_length_b                   12.836(10)
_cell_length_c                   17.661(14)
_cell_angle_alpha                85.769(8)
_cell_angle_beta                 73.318(11)
_cell_angle_gamma                84.140(11)
_cell_volume                     2696(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3859
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.04

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.362
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            12605
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.205
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             9703
_reflns_number_gt                6488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1797P)²+18.4920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9703
_refine_ls_number_parameters     818
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.3700
_refine_ls_wR_factor_gt          0.3343
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.30438(9) 0.26154(7) 0.36573(6) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.1930(5) 0.3527(4) 0.4567(3) 0.0282(13) Uani 1 1 d . . . . .
N2 N 0.1703(6) 0.4854(5) 0.5349(4) 0.0365(16) Uani 1 1 d . . . . .
H51 H 0.185442 0.541009 0.555036 0.044 Uiso 1 1 calc R U . . .
N3 N 0.3987(5) 0.3823(5) 0.3760(4) 0.0320(14) Uani 1 1 d . . . . .
N4 N 0.4645(6) 0.2377(6) 0.2769(4) 0.0447(18) Uani 1 1 d . . . . .
N5 N 0.5168(8) 0.1733(7) 0.2162(5) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.487127 0.119739 0.204190 0.071 Uiso 1 1 calc DR U . . .
N6 N 0.3373(5) 0.1520(4) 0.4554(3) 0.0273(13) Uani 1 1 d . . . . .
N7 N 0.2912(6) 0.0062(5) 0.5284(4) 0.0349(15) Uani 1 1 d . . . . .
H53 H 0.257864 -0.051397 0.546366 0.042 Uiso 1 1 calc R U . . .
N8 N 0.2038(5) 0.1412(4) 0.3675(3) 0.0291(14) Uani 1 1 d . . . . .
N9 N 0.2206(5) 0.3070(5) 0.2755(4) 0.0346(15) Uani 1 1 d . . . . .
N10 N 0.2126(6) 0.3870(5) 0.2217(4) 0.0437(18) Uani 1 1 d . . . . .
H54 H 0.252387 0.441602 0.214133 0.052 Uiso 1 1 calc DR U . . .
O1 O 0.3968(16) 0.0462(16) 0.1733(12) 0.101(7) Uani 0.5 1 d . U P A 2
O2 O 0.3592(9) 0.5372(9) 0.2151(7) 0.148(6) Uani 1 1 d . . . . .
H71 H 0.348888 0.573111 0.254804 0.222 Uiso 1 1 calc DR U . . .
O3 O 0.7335(9) 0.6754(8) 0.3330(8) 0.113(4) Uani 1 1 d . . . . .
O4 O 0.7659(8) 0.7819(8) 0.2263(6) 0.094(3) Uani 1 1 d . . . . .
B1 B 0.2011(9) -0.2519(7) 0.6209(5) 0.059(3) Uani 1 1 d D U . . .
B2 B 0.3229(14) 0.8011(17) 0.2448(9) 0.158(9) Uani 1 1 d D U . . .
F1 F 0.2883(15) -0.3169(16) 0.5867(14) 0.108(8) Uani 0.484(13) 1 d D U P B 1
F2 F 0.1680(5) -0.1772(4) 0.5711(3) 0.0648(16) Uani 1 1 d D U . . .
F3 F 0.1072(13) -0.3254(9) 0.6260(7) 0.076(5) Uani 0.484(13) 1 d D U P B 1
F4 F 0.170(2) -0.2225(18) 0.6950(9) 0.069(6) Uani 0.484(13) 1 d D U P B 1
F5 F 0.3533(13) 0.7213(15) 0.2942(8) 0.240(9) Uani 1 1 d D U . . .
F6 F 0.3209(14) 0.8982(15) 0.2697(10) 0.251(10) Uani 1 1 d D U . . .
F7 F 0.2209(13) 0.7887(17) 0.2332(9) 0.244(9) Uani 1 1 d D U . . .
F8 F 0.4019(12) 0.8015(15) 0.1735(7) 0.236(9) Uani 1 1 d D U . . .
C1 C 0.0881(6) 0.3538(5) 0.5096(4) 0.0283(16) Uani 1 1 d . . . . .
C2 C 0.0021(7) 0.2884(6) 0.5179(5) 0.0356(18) Uani 1 1 d . . . . .
H1 H 0.011837 0.231397 0.484437 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0974(7) 0.3088(7) 0.5760(5) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.157018 0.265478 0.582652 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1112(8) 0.3935(7) 0.6255(5) 0.047(2) Uani 1 1 d . . . . .
H3 H -0.180263 0.405325 0.665344 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0282(8) 0.4596(6) 0.6182(4) 0.043(2) Uani 1 1 d . . . . .
H4 H -0.038861 0.516967 0.651315 0.051 Uiso 1 1 calc R U . . .
C6 C 0.0723(7) 0.4381(6) 0.5597(4) 0.0354(18) Uani 1 1 d . . . . .
C7 C 0.2394(7) 0.4331(5) 0.4748(4) 0.0311(16) Uani 1 1 d . . . . .
C8 C 0.3525(7) 0.4549(5) 0.4296(5) 0.0332(17) Uani 1 1 d . . . . .
C9 C 0.4120(8) 0.5366(6) 0.4377(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.378299 0.587183 0.476061 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5178(9) 0.5445(7) 0.3912(6) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.557720 0.601793 0.395707 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5689(8) 0.4675(7) 0.3360(6) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.644338 0.469428 0.304269 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5041(7) 0.3895(6) 0.3302(5) 0.0382(19) Uani 1 1 d . . . . .
C13 C 0.5401(7) 0.3060(7) 0.2740(5) 0.0383(18) Uani 1 1 d . . . . .
C14 C 0.6377(8) 0.2867(9) 0.2136(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.702854 0.324084 0.200541 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6207(8) 0.2029(9) 0.1768(6) 0.059(3) Uani 1 1 d . . . . .
C16 C 0.6964(14) 0.1574(12) 0.1038(11) 0.035(4) Uani 0.608(15) 1 d . . P C 2
C17 C 0.7737(10) 0.0688(8) 0.1145(6) 0.062(3) Uani 1 1 d . U . . .
C18 C 0.8412(19) 0.020(2) 0.044(2) 0.057(6) Uani 0.608(15) 1 d . . P C 2
H55 H 0.896821 -0.035023 0.046368 0.068 Uiso 0.608(15) 1 calc R U P C 2
C19 C 0.8239(13) 0.0563(15) -0.0296(9) 0.050(4) Uani 0.608(15) 1 d . . P C 2
C20 C 0.7486(11) 0.1399(13) -0.0373(9) 0.047(4) Uani 0.608(15) 1 d . . P C 2
H56 H 0.741754 0.163715 -0.088104 0.056 Uiso 0.608(15) 1 calc R U P C 2
C21 C 0.6824(11) 0.1892(11) 0.0304(8) 0.039(3) Uani 0.608(15) 1 d . . P C 2
C22 C 0.7949(10) 0.0403(9) 0.1908(6) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.820768 0.100375 0.209599 0.107 Uiso 1 1 calc R U . . .
H12 H 0.852628 -0.018704 0.184790 0.107 Uiso 1 1 calc R U . . .
H13 H 0.725629 0.019929 0.229166 0.107 Uiso 1 1 calc R U . . .
C23 C 0.8933(19) -0.003(2) -0.1009(11) 0.076(6) Uani 0.608(15) 1 d . . P C 2
H57 H 0.925093 -0.070461 -0.082983 0.114 Uiso 0.608(15) 1 calc R U P C 2
H58 H 0.954198 0.038070 -0.131741 0.114 Uiso 0.608(15) 1 calc R U P C 2
H59 H 0.845599 -0.016406 -0.134007 0.114 Uiso 0.608(15) 1 calc R U P C 2
C24 C 0.5962(12) 0.2776(13) 0.0215(9) 0.049(4) Uani 0.608(15) 1 d . . P C 2
H60 H 0.522665 0.262980 0.057143 0.074 Uiso 0.608(15) 1 calc R U P C 2
H61 H 0.592242 0.283396 -0.033248 0.074 Uiso 0.608(15) 1 calc R U P C 2
H62 H 0.617829 0.343554 0.035016 0.074 Uiso 0.608(15) 1 calc R U P C 2
C25 C 0.3971(6) 0.1397(6) 0.5101(4) 0.0307(16) Uani 1 1 d . . . . .
C26 C 0.4773(7) 0.2003(7) 0.5222(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.497510 0.262239 0.490540 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5260(9) 0.1670(8) 0.5820(6) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.580354 0.206539 0.591992 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4948(9) 0.0729(8) 0.6289(5) 0.057(3) Uani 1 1 d . . . . .
H22 H 0.528499 0.051386 0.669950 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4180(8) 0.0138(7) 0.6159(5) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.398356 -0.048670 0.646993 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3699(7) 0.0464(6) 0.5569(4) 0.0361(18) Uani 1 1 d . . . . .
C31 C 0.2746(6) 0.0704(5) 0.4686(4) 0.0295(16) Uani 1 1 d . . . . .
C32 C 0.1996(6) 0.0596(5) 0.4207(4) 0.0298(16) Uani 1 1 d . . . . .
C33 C 0.1311(7) -0.0188(6) 0.4267(5) 0.0376(18) Uani 1 1 d . . . . .
H24 H 0.128843 -0.075297 0.464870 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0640(7) -0.0133(6) 0.3746(5) 0.0389(18) Uani 1 1 d . . . . .
H25 H 0.016762 -0.067564 0.376686 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0660(7) 0.0696(6) 0.3207(5) 0.0409(19) Uani 1 1 d . . . . .
H26 H 0.019763 0.074122 0.285977 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1371(6) 0.1465(5) 0.3182(5) 0.0322(16) Uani 1 1 d . . . . .
C37 C 0.1478(7) 0.2417(6) 0.2666(4) 0.0349(18) Uani 1 1 d . . . . .
C38 C 0.0959(7) 0.2819(7) 0.2092(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.041231 0.250798 0.192414 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1400(7) 0.3757(7) 0.1820(5) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.1160(9) 0.4558(8) 0.1226(6) 0.055(2) Uani 1 1 d . . . . .
C41 C 0.1982(10) 0.4789(9) 0.0532(6) 0.062(3) Uani 1 1 d . . . . .
C42 C 0.1733(11) 0.5596(10) 0.0004(6) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.228600 0.574363 -0.047751 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0716(11) 0.6169(10) 0.0168(8) 0.076(3) Uani 1 1 d . . . . .
C44 C -0.0105(11) 0.5914(9) 0.0845(7) 0.074(3) Uani 1 1 d . . . . .
H29 H -0.082320 0.629196 0.095228 0.089 Uiso 1 1 calc R U . . .
C45 C 0.0095(9) 0.5123(8) 0.1368(7) 0.063(3) Uani 1 1 d . . . . .
C46 C 0.3114(11) 0.4191(10) 0.0352(7) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.358460 0.450121 0.061883 0.123 Uiso 1 1 calc R U . . .
H31 H 0.346672 0.422336 -0.022063 0.123 Uiso 1 1 calc R U . . .
H32 H 0.303146 0.345811 0.054023 0.123 Uiso 1 1 calc R U . . .
C47 C 0.0497(12) 0.7057(11) -0.0395(8) 0.087(4) Uani 1 1 d . . . . .
H33 H 0.094598 0.763381 -0.038035 0.131 Uiso 1 1 calc R U . . .
H34 H -0.030062 0.730451 -0.023653 0.131 Uiso 1 1 calc R U . . .
H35 H 0.070288 0.680733 -0.093348 0.131 Uiso 1 1 calc R U . . .
C48 C -0.0836(10) 0.4877(9) 0.2079(7) 0.073(3) Uani 1 1 d . . . . .
H36 H -0.152555 0.529276 0.204660 0.110 Uiso 1 1 calc R U . . .
H37 H -0.064855 0.504719 0.255547 0.110 Uiso 1 1 calc R U . . .
H38 H -0.094820 0.412933 0.210485 0.110 Uiso 1 1 calc R U . . .
C49 C 0.7815(11) 0.7427(9) 0.2965(8) 0.067(3) Uani 1 1 d . . . . .
C50 C 0.8769(12) 0.7900(10) 0.3083(9) 0.092(4) Uani 1 1 d . . . . .
H39 H 0.891815 0.760429 0.357358 0.138 Uiso 1 1 calc R U . . .
H40 H 0.859511 0.865997 0.311775 0.138 Uiso 1 1 calc R U . . .
H41 H 0.943177 0.775271 0.263548 0.138 Uiso 1 1 calc R U . . .
C51 C 0.6749(13) 0.7413(12) 0.2037(10) 0.098(5) Uani 1 1 d . . . . .
H42 H 0.687400 0.664043 0.201008 0.118 Uiso 1 1 calc R U . . .
H43 H 0.602546 0.758532 0.243630 0.118 Uiso 1 1 calc R U . . .
C52 C 0.6715(18) 0.7878(18) 0.1275(12) 0.146(8) Uani 1 1 d . . . . .
H44 H 0.653098 0.863588 0.131600 0.220 Uiso 1 1 calc R U . . .
H45 H 0.614169 0.757183 0.110251 0.220 Uiso 1 1 calc R U . . .
H46 H 0.744791 0.774136 0.088999 0.220 Uiso 1 1 calc R U . . .
C53 C 0.4678(18) 0.5464(16) 0.1653(10) 0.140(8) Uani 1 1 d . . . . .
H47 H 0.465531 0.599939 0.123134 0.209 Uiso 1 1 calc R U . . .
H48 H 0.498246 0.478929 0.141850 0.209 Uiso 1 1 calc R U . . .
H49 H 0.515728 0.566673 0.196031 0.209 Uiso 1 1 calc R U . . .
F9 F 0.3095(9) -0.2058(10) 0.6221(7) 0.075(4) Uani 0.516(13) 1 d D U P B -1
F10 F 0.2415(16) -0.3439(10) 0.5931(12) 0.082(5) Uani 0.516(13) 1 d D U P B -1
F11 F 0.145(2) -0.250(2) 0.6973(8) 0.095(9) Uani 0.516(13) 1 d D U P B -1
C54 C 0.611(3) 0.107(4) 0.053(2) 0.114(12) Uani 0.392(15) 1 d D U P C -2
C55 C 0.771(4) -0.013(4) -0.008(3) 0.120(12) Uani 0.392(15) 1 d . U P C -2
C56 C 0.667(4) 0.111(3) 0.118(2) 0.080(10) Uani 0.392(15) 1 d . U P C -2
C57 C 0.676(4) 0.046(4) -0.009(3) 0.130(14) Uani 0.392(15) 1 d . U P C -2
H63 H 0.651830 0.047117 -0.054953 0.156 Uiso 0.392(15) 1 calc R U P C -2
C59 C 0.423(3) 0.039(2) 0.093(2) 0.103(10) Uani 0.5 1 d D U P A 2
H73 H 0.460810 0.101145 0.066475 0.155 Uiso 0.5 1 calc R U P A 2
H74 H 0.354684 0.035723 0.077003 0.155 Uiso 0.5 1 calc R U P A 2
H75 H 0.473600 -0.024021 0.076829 0.155 Uiso 0.5 1 calc R U P A 2
C60 C 0.837(5) -0.077(5) -0.076(3) 0.127(15) Uani 0.392(15) 1 d . U P C -2
H80 H 0.902871 -0.113915 -0.063036 0.191 Uiso 0.392(15) 1 calc R U P C -2
H81 H 0.790635 -0.127437 -0.086444 0.191 Uiso 0.392(15) 1 calc R U P C -2
H82 H 0.862468 -0.030080 -0.122971 0.191 Uiso 0.392(15) 1 calc R U P C -2
C61 C 0.809(5) 0.010(4) 0.054(4) 0.097(14) Uani 0.392(15) 1 d . U P C -2
H70 H 0.879923 -0.027336 0.052563 0.117 Uiso 0.392(15) 1 calc R U P C -2
C62 C 0.508(4) 0.175(5) 0.047(3) 0.150(18) Uani 0.392(15) 1 d D U P C -2
H76 H 0.473614 0.211557 0.095738 0.224 Uiso 0.392(15) 1 calc R U P C -2
H77 H 0.528511 0.226818 0.002319 0.224 Uiso 0.392(15) 1 calc R U P C -2
H78 H 0.453576 0.130994 0.037176 0.224 Uiso 0.392(15) 1 calc R U P C -2
H79 H 0.37(3) -0.02(2) 0.190(6) 0.224 Uiso 0.5 1 d D U P . .


_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 N8 2.081(7) . ?
Fe1 N3 2.089(7) . ?
Fe1 N1 2.132(6) . ?
Fe1 N6 2.140(6) . ?
Fe1 N9 2.162(7) . ?
Fe1 N4 2.168(7) . ?
N1 C7 1.335(10) . ?
N1 C1 1.374(10) . ?
N2 C7 1.335(10) . ?
N2 C6 1.366(11) . ?
N2 H51 0.8800 . ?
N3 C12 1.340(10) . ?
N3 C8 1.343(10) . ?
N4 C13 1.341(11) . ?
N4 N5 1.370(10) . ?
N5 C15 1.363(14) . ?
N5 H52 0.8800 . ?
N6 C31 1.339(9) . ?
N6 C25 1.373(9) . ?
N7 C31 1.341(9) . ?
N7 C30 1.383(11) . ?
N7 H53 0.8800 . ?
N8 C32 1.349(9) . ?
N8 C36 1.362(10) . ?
N9 C37 1.346(11) . ?
N9 N10 1.363(9) . ?
N10 C39 1.320(12) . ?
N10 H54 0.8800 . ?
O1 C59 1.37(4) . ?
O1 H79 0.96(15) . ?
O2 C53 1.40(2) . ?
O2 H71 0.8400 . ?
O3 C49 1.151(14) . ?
O4 C49 1.363(15) . ?
O4 C51 1.462(16) . ?
B1 F10 1.308(13) . ?
B1 F4 1.325(15) . ?
B1 F1 1.326(14) . ?
B1 F11 1.329(15) . ?
B1 F2 1.367(9) . ?
B1 F9 1.539(13) . ?
B1 F3 1.557(13) . ?
B2 F6 1.348(17) . ?
B2 F8 1.360(15) . ?
B2 F7 1.374(15) . ?
B2 F5 1.390(16) . ?
F1 F10 0.69(3) . ?
F1 F9 1.67(3) . ?
F3 F10 1.61(2) . ?
C1 C2 1.400(11) . ?
C1 C6 1.411(10) . ?
C2 C3 1.381(11) . ?
C2 H1 0.9500 . ?
C3 C4 1.411(13) . ?
C3 H2 0.9500 . ?
C4 C5 1.379(14) . ?
C4 H3 0.9500 . ?
C5 C6 1.394(12) . ?
C5 H4 0.9500 . ?
C7 C8 1.455(11) . ?
C8 C9 1.383(11) . ?
C9 C10 1.351(14) . ?
C9 H5 0.9500 . ?
C10 C11 1.412(14) . ?
C10 H6 0.9500 . ?
C11 C12 1.378(12) . ?
C11 H7 0.9500 . ?
C12 C13 1.462(12) . ?
C13 C14 1.385(12) . ?
C14 C15 1.360(16) . ?
C14 H8 0.9500 . ?
C15 C16 1.48(2) . ?
C15 C56 1.58(4) . ?
C16 C56 0.73(4) . ?
C16 C21 1.38(2) . ?
C16 C17 1.45(2) . ?
C16 C54 1.76(5) . ?
C17 C61 1.30(8) . ?
C17 C56 1.38(4) . ?
C17 C18 1.44(3) . ?
C17 C22 1.460(15) . ?
C18 C19 1.41(4) . ?
C18 C55 1.54(7) . ?
C18 H55 0.9500 . ?
C19 C55 1.14(5) . ?
C19 C20 1.38(2) . ?
C19 C23 1.52(2) . ?
C19 C61 1.53(7) . ?
C19 C57 1.79(5) . ?
C19 C60 1.92(5) . ?
C20 C21 1.397(19) . ?
C20 C57 1.54(5) . ?
C20 C55 2.01(5) . ?
C20 C54 2.04(5) . ?
C20 H56 0.9500 . ?
C21 C54 1.41(5) . ?
C21 C24 1.514(19) . ?
C21 C56 1.76(4) . ?
C21 C57 2.02(5) . ?
C22 H11 0.9800 . ?
C22 H12 0.9800 . ?
C22 H13 0.9800 . ?
C23 C60 1.21(6) . ?
C23 C55 1.91(5) . ?
C23 H57 0.9800 . ?
C23 H58 0.9800 . ?
C23 H59 0.9800 . ?
C24 C62 1.75(7) . ?
C24 H60 0.9800 . ?
C24 H61 0.9800 . ?
C24 H62 0.9800 . ?
C25 C26 1.401(12) . ?
C25 C30 1.418(11) . ?
C26 C27 1.385(12) . ?
C26 H20 0.9500 . ?
C27 C28 1.435(15) . ?
C27 H21 0.9500 . ?
C28 C29 1.360(15) . ?
C28 H22 0.9500 . ?
C29 C30 1.365(11) . ?
C29 H23 0.9500 . ?
C31 C32 1.454(11) . ?
C32 C33 1.365(11) . ?
C33 C34 1.406(12) . ?
C33 H24 0.9500 . ?
C34 C35 1.371(11) . ?
C34 H25 0.9500 . ?
C35 C36 1.385(11) . ?
C35 H26 0.9500 . ?
C36 C37 1.463(10) . ?
C37 C38 1.395(11) . ?
C38 C39 1.372(13) . ?
C38 H27 0.9500 . ?
C39 C40 1.485(12) . ?
C40 C41 1.389(14) . ?
C40 C45 1.413(14) . ?
C41 C42 1.413(14) . ?
C41 C46 1.500(16) . ?
C42 C43 1.367(18) . ?
C42 H28 0.9500 . ?
C43 C44 1.376(17) . ?
C43 C47 1.513(15) . ?
C44 C45 1.375(13) . ?
C44 H29 0.9500 . ?
C45 C48 1.487(15) . ?
C46 H30 0.9800 . ?
C46 H31 0.9800 . ?
C46 H32 0.9800 . ?
C47 H33 0.9800 . ?
C47 H34 0.9800 . ?
C47 H35 0.9800 . ?
C48 H36 0.9800 . ?
C48 H37 0.9800 . ?
C48 H38 0.9800 . ?
C49 C50 1.463(18) . ?
C50 H39 0.9800 . ?
C50 H40 0.9800 . ?
C50 H41 0.9800 . ?
C51 C52 1.44(2) . ?
C51 H42 0.9900 . ?
C51 H43 0.9900 . ?
C52 H44 0.9800 . ?
C52 H45 0.9800 . ?
C52 H46 0.9800 . ?
C53 H47 0.9800 . ?
C53 H48 0.9800 . ?
C53 H49 0.9800 . ?
C54 C57 1.40(5) . ?
C54 C56 1.51(5) . ?
C54 C62 1.52(2) . ?
C55 C57 1.34(6) . ?
C55 C61 1.38(9) . ?
C55 C60 1.50(5) . ?
C57 H63 0.9500 . ?
C59 H73 0.9800 . ?
C59 H74 0.9800 . ?
C59 H75 0.9800 . ?
C60 H80 0.9800 . ?
C60 H81 0.9800 . ?
C60 H82 0.9800 . ?
C61 H70 0.9500 . ?
C62 H76 0.9800 . ?
C62 H77 0.9800 . ?
C62 H78 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
N8 Fe1 N3 174.4(2) . . ?
N8 Fe1 N1 99.2(2) . . ?
N3 Fe1 N1 76.3(2) . . ?
N8 Fe1 N6 76.1(2) . . ?
N3 Fe1 N6 100.2(2) . . ?
N1 Fe1 N6 88.7(2) . . ?
N8 Fe1 N9 74.5(2) . . ?
N3 Fe1 N9 109.2(2) . . ?
N1 Fe1 N9 96.8(2) . . ?
N6 Fe1 N9 150.6(2) . . ?
N8 Fe1 N4 110.8(3) . . ?
N3 Fe1 N4 73.7(3) . . ?
N1 Fe1 N4 150.0(3) . . ?
N6 Fe1 N4 98.4(2) . . ?
N9 Fe1 N4 91.2(3) . . ?
C7 N1 C1 105.0(6) . . ?
C7 N1 Fe1 113.3(5) . . ?
C1 N1 Fe1 141.4(5) . . ?
C7 N2 C6 108.4(6) . . ?
C7 N2 H51 125.8 . . ?
C6 N2 H51 125.8 . . ?
C12 N3 C8 119.1(7) . . ?
C12 N3 Fe1 121.7(5) . . ?
C8 N3 Fe1 119.2(5) . . ?
C13 N4 N5 103.8(8) . . ?
C13 N4 Fe1 116.5(5) . . ?
N5 N4 Fe1 139.6(7) . . ?
C15 N5 N4 111.3(9) . . ?
C15 N5 H52 124.3 . . ?
N4 N5 H52 124.3 . . ?
C31 N6 C25 105.9(6) . . ?
C31 N6 Fe1 112.9(5) . . ?
C25 N6 Fe1 140.9(5) . . ?
C31 N7 C30 108.1(7) . . ?
C31 N7 H53 125.9 . . ?
C30 N7 H53 125.9 . . ?
C32 N8 C36 119.2(7) . . ?
C32 N8 Fe1 120.1(5) . . ?
C36 N8 Fe1 120.6(5) . . ?
C37 N9 N10 102.9(7) . . ?
C37 N9 Fe1 116.7(5) . . ?
N10 N9 Fe1 140.4(6) . . ?
C39 N10 N9 114.2(7) . . ?
C39 N10 H54 122.9 . . ?
N9 N10 H54 122.9 . . ?
C59 O1 H79 100(8) . . ?
C53 O2 H71 109.5 . . ?
C49 O4 C51 115.8(11) . . ?
F10 B1 F4 129.5(16) . . ?
F10 B1 F1 30.2(11) . . ?
F4 B1 F1 127.8(17) . . ?
F10 B1 F11 116.5(16) . . ?
F4 B1 F11 21.1(16) . . ?
F1 B1 F11 127.4(19) . . ?
F10 B1 F2 117.9(12) . . ?
F4 B1 F2 111.7(13) . . ?
F1 B1 F2 115.0(12) . . ?
F11 B1 F2 117.5(15) . . ?
F10 B1 F9 100.6(11) . . ?
F4 B1 F9 81.1(13) . . ?
F1 B1 F9 71.0(13) . . ?
F11 B1 F9 100.2(14) . . ?
F2 B1 F9 97.7(8) . . ?
F10 B1 F3 67.7(11) . . ?
F4 B1 F3 99.1(12) . . ?
F1 B1 F3 97.9(13) . . ?
F11 B1 F3 78.4(13) . . ?
F2 B1 F3 96.0(8) . . ?
F9 B1 F3 165.1(9) . . ?
F6 B2 F8 103.5(15) . . ?
F6 B2 F7 109.0(18) . . ?
F8 B2 F7 108.7(15) . . ?
F6 B2 F5 114.0(16) . . ?
F8 B2 F5 109.4(16) . . ?
F7 B2 F5 111.8(15) . . ?
F10 F1 B1 73.4(18) . . ?
F10 F1 F9 132(2) . . ?
B1 F1 F9 60.4(10) . . ?
B1 F3 F10 48.8(6) . . ?
N1 C1 C2 130.2(6) . . ?
N1 C1 C6 109.5(7) . . ?
C2 C1 C6 120.3(7) . . ?
C3 C2 C1 118.2(8) . . ?
C3 C2 H1 120.9 . . ?
C1 C2 H1 120.9 . . ?
C2 C3 C4 120.6(9) . . ?
C2 C3 H2 119.7 . . ?
C4 C3 H2 119.7 . . ?
C5 C4 C3 122.3(8) . . ?
C5 C4 H3 118.8 . . ?
C3 C4 H3 118.8 . . ?
C4 C5 C6 116.8(8) . . ?
C4 C5 H4 121.6 . . ?
C6 C5 H4 121.6 . . ?
N2 C6 C5 133.4(8) . . ?
N2 C6 C1 104.8(6) . . ?
C5 C6 C1 121.8(8) . . ?
N2 C7 N1 112.3(7) . . ?
N2 C7 C8 128.0(7) . . ?
N1 C7 C8 119.7(7) . . ?
N3 C8 C9 120.9(8) . . ?
N3 C8 C7 111.4(6) . . ?
C9 C8 C7 127.7(8) . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H5 120.0 . . ?
C8 C9 H5 120.0 . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H6 120.0 . . ?
C11 C10 H6 120.0 . . ?
C12 C11 C10 116.8(8) . . ?
C12 C11 H7 121.6 . . ?
C10 C11 H7 121.6 . . ?
N3 C12 C11 123.2(8) . . ?
N3 C12 C13 112.0(7) . . ?
C11 C12 C13 124.8(8) . . ?
N4 C13 C14 112.1(9) . . ?
N4 C13 C12 116.1(7) . . ?
C14 C13 C12 131.7(9) . . ?
C15 C14 C13 105.6(10) . . ?
C15 C14 H8 127.2 . . ?
C13 C14 H8 127.2 . . ?
C14 C15 N5 107.1(9) . . ?
C14 C15 C16 126.8(11) . . ?
N5 C15 C16 125.9(11) . . ?
C14 C15 C56 150.9(19) . . ?
N5 C15 C56 101.0(19) . . ?
C16 C15 C56 27.3(16) . . ?
C56 C16 C21 109(4) . . ?
C56 C16 C17 69(4) . . ?
C21 C16 C17 122.2(14) . . ?
C56 C16 C15 84(4) . . ?
C21 C16 C15 120.7(14) . . ?
C17 C16 C15 116.5(13) . . ?
C56 C16 C54 58(4) . . ?
C21 C16 C54 51.5(17) . . ?
C17 C16 C54 104.5(16) . . ?
C15 C16 C54 107.2(16) . . ?
C61 C17 C56 109(4) . . ?
C61 C17 C18 17(3) . . ?
C56 C17 C18 120(2) . . ?
C61 C17 C16 114(3) . . ?
C56 C17 C16 29.7(19) . . ?
C18 C17 C16 116.3(18) . . ?
C61 C17 C22 123(3) . . ?
C56 C17 C22 115.2(17) . . ?
C18 C17 C22 120.9(16) . . ?
C16 C17 C22 122.2(10) . . ?
C19 C18 C17 119(2) . . ?
C19 C18 C55 45(2) . . ?
C17 C18 C55 113(2) . . ?
C19 C18 H55 120.5 . . ?
C17 C18 H55 120.5 . . ?
C55 C18 H55 108.4 . . ?
C55 C19 C20 105(3) . . ?
C55 C19 C18 73(3) . . ?
C20 C19 C18 122.9(17) . . ?
C55 C19 C23 91(2) . . ?
C20 C19 C23 121.2(16) . . ?
C18 C19 C23 115.8(19) . . ?
C55 C19 C61 60(3) . . ?
C20 C19 C61 116(3) . . ?
C18 C19 C61 16(3) . . ?
C23 C19 C61 121(3) . . ?
C55 C19 C57 48(3) . . ?
C20 C19 C57 56.5(18) . . ?
C18 C19 C57 100.6(19) . . ?
C23 C19 C57 113.6(19) . . ?
C61 C19 C57 85(3) . . ?
C55 C19 C60 51(3) . . ?
C20 C19 C60 125(2) . . ?
C18 C19 C60 99(2) . . ?
C23 C19 C60 39.1(16) . . ?
C61 C19 C60 95(3) . . ?
C57 C19 C60 84(2) . . ?
C19 C20 C21 119.2(14) . . ?
C19 C20 C57 75(2) . . ?
C21 C20 C57 86.8(18) . . ?
C19 C20 C55 33.4(16) . . ?
C21 C20 C55 107.4(16) . . ?
C57 C20 C55 42(2) . . ?
C19 C20 C54 101.6(15) . . ?
C21 C20 C54 43.6(13) . . ?
C57 C20 C54 43.3(19) . . ?
C55 C20 C54 73.8(18) . . ?
C19 C20 H56 120.4 . . ?
C21 C20 H56 120.4 . . ?
C57 C20 H56 107.9 . . ?
C55 C20 H56 122.0 . . ?
C54 C20 H56 121.2 . . ?
C16 C21 C20 120.1(14) . . ?
C16 C21 C54 78.2(17) . . ?
C20 C21 C54 93.3(17) . . ?
C16 C21 C24 121.2(13) . . ?
C20 C21 C24 118.7(13) . . ?
C54 C21 C24 98.8(17) . . ?
C16 C21 C56 23.0(16) . . ?
C20 C21 C56 114.1(16) . . ?
C54 C21 C56 55(2) . . ?
C24 C21 C56 122.0(16) . . ?
C16 C21 C57 98.3(17) . . ?
C20 C21 C57 49.6(15) . . ?
C54 C21 C57 43.8(19) . . ?
C24 C21 C57 119.7(18) . . ?
C56 C21 C57 79(2) . . ?
C17 C22 H11 109.5 . . ?
C17 C22 H12 109.5 . . ?
H11 C22 H12 109.5 . . ?
C17 C22 H13 109.5 . . ?
H11 C22 H13 109.5 . . ?
H12 C22 H13 109.5 . . ?
C60 C23 C19 89(2) . . ?
C60 C23 C55 52(2) . . ?
C19 C23 C55 36.8(15) . . ?
C60 C23 H57 57.8 . . ?
C19 C23 H57 109.4 . . ?
C55 C23 H57 87.2 . . ?
C60 C23 H58 161.3 . . ?
C19 C23 H58 109.5 . . ?
C55 C23 H58 146.1 . . ?
H57 C23 H58 109.5 . . ?
C60 C23 H59 67.1 . . ?
C19 C23 H59 109.5 . . ?
C55 C23 H59 91.1 . . ?
H57 C23 H59 109.5 . . ?
H58 C23 H59 109.5 . . ?
C21 C24 C62 81.6(14) . . ?
C21 C24 H60 109.5 . . ?
C62 C24 H60 40.8 . . ?
C21 C24 H61 109.5 . . ?
C62 C24 H61 92.5 . . ?
H60 C24 H61 109.5 . . ?
C21 C24 H62 109.5 . . ?
C62 C24 H62 149.1 . . ?
H60 C24 H62 109.5 . . ?
H61 C24 H62 109.5 . . ?
N6 C25 C26 130.6(7) . . ?
N6 C25 C30 109.1(7) . . ?
C26 C25 C30 120.2(7) . . ?
C27 C26 C25 117.7(9) . . ?
C27 C26 H20 121.1 . . ?
C25 C26 H20 121.1 . . ?
C26 C27 C28 120.3(9) . . ?
C26 C27 H21 119.9 . . ?
C28 C27 H21 119.9 . . ?
C29 C28 C27 121.5(8) . . ?
C29 C28 H22 119.2 . . ?
C27 C28 H22 119.2 . . ?
C28 C29 C30 118.3(9) . . ?
C28 C29 H23 120.8 . . ?
C30 C29 H23 120.8 . . ?
C29 C30 N7 133.3(8) . . ?
C29 C30 C25 121.9(9) . . ?
N7 C30 C25 104.8(6) . . ?
N6 C31 N7 112.0(7) . . ?
N6 C31 C32 120.4(6) . . ?
N7 C31 C32 127.7(7) . . ?
N8 C32 C33 122.4(7) . . ?
N8 C32 C31 110.4(6) . . ?
C33 C32 C31 127.3(7) . . ?
C32 C33 C34 117.9(7) . . ?
C32 C33 H24 121.1 . . ?
C34 C33 H24 121.1 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H25 119.6 . . ?
C33 C34 H25 119.6 . . ?
C34 C35 C36 118.2(8) . . ?
C34 C35 H26 120.9 . . ?
C36 C35 H26 120.9 . . ?
N8 C36 C35 121.6(7) . . ?
N8 C36 C37 112.6(7) . . ?
C35 C36 C37 125.8(8) . . ?
N9 C37 C38 111.1(7) . . ?
N9 C37 C36 115.7(7) . . ?
C38 C37 C36 133.2(8) . . ?
C39 C38 C37 105.7(8) . . ?
C39 C38 H27 127.1 . . ?
C37 C38 H27 127.1 . . ?
N10 C39 C38 106.1(7) . . ?
N10 C39 C40 122.7(9) . . ?
C38 C39 C40 131.2(9) . . ?
C41 C40 C45 118.6(9) . . ?
C41 C40 C39 121.0(9) . . ?
C45 C40 C39 120.3(8) . . ?
C40 C41 C42 119.0(10) . . ?
C40 C41 C46 120.2(9) . . ?
C42 C41 C46 120.8(10) . . ?
C43 C42 C41 121.7(10) . . ?
C43 C42 H28 119.2 . . ?
C41 C42 H28 119.2 . . ?
C42 C43 C44 119.0(10) . . ?
C42 C43 C47 120.2(11) . . ?
C44 C43 C47 120.8(12) . . ?
C45 C44 C43 121.1(11) . . ?
C45 C44 H29 119.4 . . ?
C43 C44 H29 119.4 . . ?
C44 C45 C40 120.5(10) . . ?
C44 C45 C48 118.3(10) . . ?
C40 C45 C48 121.2(8) . . ?
C41 C46 H30 109.5 . . ?
C41 C46 H31 109.5 . . ?
H30 C46 H31 109.5 . . ?
C41 C46 H32 109.5 . . ?
H30 C46 H32 109.5 . . ?
H31 C46 H32 109.5 . . ?
C43 C47 H33 109.5 . . ?
C43 C47 H34 109.5 . . ?
H33 C47 H34 109.5 . . ?
C43 C47 H35 109.5 . . ?
H33 C47 H35 109.5 . . ?
H34 C47 H35 109.5 . . ?
C45 C48 H36 109.5 . . ?
C45 C48 H37 109.5 . . ?
H36 C48 H37 109.5 . . ?
C45 C48 H38 109.5 . . ?
H36 C48 H38 109.5 . . ?
H37 C48 H38 109.5 . . ?
O3 C49 O4 122.9(13) . . ?
O3 C49 C50 128.5(13) . . ?
O4 C49 C50 108.1(11) . . ?
C49 C50 H39 109.5 . . ?
C49 C50 H40 109.5 . . ?
H39 C50 H40 109.5 . . ?
C49 C50 H41 109.5 . . ?
H39 C50 H41 109.5 . . ?
H40 C50 H41 109.5 . . ?
C52 C51 O4 109.0(14) . . ?
C52 C51 H42 109.9 . . ?
O4 C51 H42 109.9 . . ?
C52 C51 H43 109.9 . . ?
O4 C51 H43 109.9 . . ?
H42 C51 H43 108.3 . . ?
C51 C52 H44 109.5 . . ?
C51 C52 H45 109.5 . . ?
H44 C52 H45 109.5 . . ?
C51 C52 H46 109.5 . . ?
H44 C52 H46 109.5 . . ?
H45 C52 H46 109.5 . . ?
O2 C53 H47 109.5 . . ?
O2 C53 H48 109.5 . . ?
H47 C53 H48 109.5 . . ?
O2 C53 H49 109.5 . . ?
H47 C53 H49 109.5 . . ?
H48 C53 H49 109.5 . . ?
B1 F9 F1 48.5(7) . . ?
F1 F10 B1 76.4(17) . . ?
F1 F10 F3 140(2) . . ?
B1 F10 F3 63.5(9) . . ?
C57 C54 C21 92(3) . . ?
C57 C54 C56 112(3) . . ?
C21 C54 C56 74(3) . . ?
C57 C54 C62 121(4) . . ?
C21 C54 C62 94(4) . . ?
C56 C54 C62 125(3) . . ?
C57 C54 C16 111(3) . . ?
C21 C54 C16 50.3(17) . . ?
C56 C54 C16 24.2(18) . . ?
C62 C54 C16 117(3) . . ?
C57 C54 C20 49(2) . . ?
C21 C54 C20 43.2(14) . . ?
C56 C54 C20 96(3) . . ?
C62 C54 C20 112(3) . . ?
C16 C54 C20 78(2) . . ?
C19 C55 C57 92(4) . . ?
C19 C55 C61 74(3) . . ?
C57 C55 C61 112(4) . . ?
C19 C55 C60 92(4) . . ?
C57 C55 C60 123(5) . . ?
C61 C55 C60 124(5) . . ?
C19 C55 C18 61(3) . . ?
C57 C55 C18 118(4) . . ?
C61 C55 C18 15(2) . . ?
C60 C55 C18 114(4) . . ?
C19 C55 C23 53(2) . . ?
C57 C55 C23 116(3) . . ?
C61 C55 C23 106(3) . . ?
C60 C55 C23 39(3) . . ?
C18 C55 C23 91(3) . . ?
C19 C55 C20 41.6(19) . . ?
C57 C55 C20 50(3) . . ?
C61 C55 C20 91(2) . . ?
C60 C55 C20 113(3) . . ?
C18 C55 C20 86(3) . . ?
C23 C55 C20 80(2) . . ?
C16 C56 C17 81(4) . . ?
C16 C56 C54 98(5) . . ?
C17 C56 C54 124(3) . . ?
C16 C56 C15 69(4) . . ?
C17 C56 C15 115(3) . . ?
C54 C56 C15 116(3) . . ?
C16 C56 C21 48(3) . . ?
C17 C56 C21 104(3) . . ?
C54 C56 C21 50(2) . . ?
C15 C56 C21 96(2) . . ?
C55 C57 C54 125(4) . . ?
C55 C57 C20 88(3) . . ?
C54 C57 C20 88(3) . . ?
C55 C57 C19 40(2) . . ?
C54 C57 C19 114(4) . . ?
C20 C57 C19 48.2(17) . . ?
C55 C57 C21 109(4) . . ?
C54 C57 C21 44(2) . . ?
C20 C57 C21 43.6(14) . . ?
C19 C57 C21 78(2) . . ?
C55 C57 H63 117.7 . . ?
C54 C57 H63 117.7 . . ?
C20 C57 H63 95.0 . . ?
C19 C57 H63 113.2 . . ?
C21 C57 H63 115.1 . . ?
O1 C59 H73 109.5 . . ?
O1 C59 H74 109.5 . . ?
H73 C59 H74 109.5 . . ?
O1 C59 H75 109.5 . . ?
H73 C59 H75 109.5 . . ?
H74 C59 H75 109.5 . . ?
C23 C60 C55 89(4) . . ?
C23 C60 C19 52(2) . . ?
C55 C60 C19 37(2) . . ?
C23 C60 H80 88.1 . . ?
C55 C60 H80 109.5 . . ?
C19 C60 H80 103.5 . . ?
C23 C60 H81 147.3 . . ?
C55 C60 H81 109.5 . . ?
C19 C60 H81 140.4 . . ?
H80 C60 H81 109.5 . . ?
C23 C60 H82 37.8 . . ?
C55 C60 H82 109.5 . . ?
C19 C60 H82 78.4 . . ?
H80 C60 H82 109.5 . . ?
H81 C60 H82 109.5 . . ?
C17 C61 C55 136(5) . . ?
C17 C61 C19 121(3) . . ?
C55 C61 C19 46(3) . . ?
C17 C61 H70 112.1 . . ?
C55 C61 H70 112.1 . . ?
C19 C61 H70 104.4 . . ?
C54 C62 C24 85(3) . . ?
C54 C62 H76 109.5 . . ?
C24 C62 H76 84.8 . . ?
C54 C62 H77 109.5 . . ?
C24 C62 H77 44.0 . . ?
H76 C62 H77 109.5 . . ?
C54 C62 H78 109.5 . . ?
C24 C62 H78 153.4 . . ?
H76 C62 H78 109.5 . . ?
H77 C62 H78 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
C13 N4 N5 C15 -0.9(9) . . . . ?
Fe1 N4 N5 C15 176.0(7) . . . . ?
C37 N9 N10 C39 0.8(8) . . . . ?
Fe1 N9 N10 C39 -176.4(6) . . . . ?
F4 B1 F1 F10 105(4) . . . . ?
F11 B1 F1 F10 79(4) . . . . ?
F2 B1 F1 F10 -103(3) . . . . ?
F9 B1 F1 F10 167(4) . . . . ?
F3 B1 F1 F10 -3(3) . . . . ?
F10 B1 F1 F9 -167(4) . . . . ?
F4 B1 F1 F9 -61.8(19) . . . . ?
F11 B1 F1 F9 -88(2) . . . . ?
F2 B1 F1 F9 89.8(12) . . . . ?
F3 B1 F1 F9 -169.8(9) . . . . ?
F4 B1 F3 F10 -129.1(17) . . . . ?
F1 B1 F3 F10 1.4(19) . . . . ?
F11 B1 F3 F10 -125.3(17) . . . . ?
F2 B1 F3 F10 117.8(12) . . . . ?
F9 B1 F3 F10 -39(4) . . . . ?
C7 N1 C1 C2 179.3(7) . . . . ?
Fe1 N1 C1 C2 -7.1(13) . . . . ?
C7 N1 C1 C6 0.6(8) . . . . ?
Fe1 N1 C1 C6 174.2(6) . . . . ?
N1 C1 C2 C3 -178.6(7) . . . . ?
C6 C1 C2 C3 0.0(11) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
C7 N2 C6 C5 -178.7(8) . . . . ?
C7 N2 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 N2 179.1(8) . . . . ?
C4 C5 C6 C1 0.9(11) . . . . ?
N1 C1 C6 N2 -0.2(8) . . . . ?
C2 C1 C6 N2 -179.1(6) . . . . ?
N1 C1 C6 C5 178.5(7) . . . . ?
C2 C1 C6 C5 -0.4(11) . . . . ?
C6 N2 C7 N1 0.7(8) . . . . ?
C6 N2 C7 C8 179.8(7) . . . . ?
C1 N1 C7 N2 -0.8(8) . . . . ?
Fe1 N1 C7 N2 -176.4(5) . . . . ?
C1 N1 C7 C8 180.0(6) . . . . ?
Fe1 N1 C7 C8 4.4(8) . . . . ?
C12 N3 C8 C9 0.2(11) . . . . ?
Fe1 N3 C8 C9 -179.5(6) . . . . ?
C12 N3 C8 C7 -178.6(6) . . . . ?
Fe1 N3 C8 C7 1.7(8) . . . . ?
N2 C7 C8 N3 176.9(7) . . . . ?
N1 C7 C8 N3 -4.0(9) . . . . ?
N2 C7 C8 C9 -1.9(13) . . . . ?
N1 C7 C8 C9 177.2(7) . . . . ?
N3 C8 C9 C10 0.3(12) . . . . ?
C7 C8 C9 C10 179.0(8) . . . . ?
C8 C9 C10 C11 -2.0(14) . . . . ?
C9 C10 C11 C12 2.9(13) . . . . ?
C8 N3 C12 C11 0.9(11) . . . . ?
Fe1 N3 C12 C11 -179.4(6) . . . . ?
C8 N3 C12 C13 -178.5(6) . . . . ?
Fe1 N3 C12 C13 1.2(8) . . . . ?
C10 C11 C12 N3 -2.4(12) . . . . ?
C10 C11 C12 C13 176.9(8) . . . . ?
N5 N4 C13 C14 0.1(9) . . . . ?
Fe1 N4 C13 C14 -177.7(6) . . . . ?
N5 N4 C13 C12 176.6(7) . . . . ?
Fe1 N4 C13 C12 -1.2(9) . . . . ?
N3 C12 C13 N4 0.0(10) . . . . ?
C11 C12 C13 N4 -179.3(8) . . . . ?
N3 C12 C13 C14 175.7(9) . . . . ?
C11 C12 C13 C14 -3.7(14) . . . . ?
N4 C13 C14 C15 0.8(11) . . . . ?
C12 C13 C14 C15 -175.1(9) . . . . ?
C13 C14 C15 N5 -1.3(11) . . . . ?
C13 C14 C15 C16 174.1(12) . . . . ?
C13 C14 C15 C56 -166(3) . . . . ?
N4 N5 C15 C14 1.4(11) . . . . ?
N4 N5 C15 C16 -174.0(11) . . . . ?
N4 N5 C15 C56 173.7(15) . . . . ?
C14 C15 C16 C56 158(4) . . . . ?
N5 C15 C16 C56 -27(4) . . . . ?
C14 C15 C16 C21 -93.0(18) . . . . ?
N5 C15 C16 C21 81.5(17) . . . . ?
C56 C15 C16 C21 108(5) . . . . ?
C14 C15 C16 C17 95.4(15) . . . . ?
N5 C15 C16 C17 -90.0(16) . . . . ?
C56 C15 C16 C17 -63(4) . . . . ?
C14 C15 C16 C54 -148.0(18) . . . . ?
N5 C15 C16 C54 27(2) . . . . ?
C56 C15 C16 C54 54(4) . . . . ?
C56 C16 C17 C61 86(4) . . . . ?
C21 C16 C17 C61 -14(3) . . . . ?
C15 C16 C17 C61 157(2) . . . . ?
C54 C16 C17 C61 39(3) . . . . ?
C21 C16 C17 C56 -100(4) . . . . ?
C15 C16 C17 C56 71(4) . . . . ?
C54 C16 C17 C56 -47(4) . . . . ?
C56 C16 C17 C18 104(4) . . . . ?
C21 C16 C17 C18 4(2) . . . . ?
C15 C16 C17 C18 175.8(15) . . . . ?
C54 C16 C17 C18 58(2) . . . . ?
C56 C16 C17 C22 -85(4) . . . . ?
C21 C16 C17 C22 175.1(13) . . . . ?
C15 C16 C17 C22 -13(2) . . . . ?
C54 C16 C17 C22 -131.5(19) . . . . ?
C61 C17 C18 C19 83(14) . . . . ?
C56 C17 C18 C19 30(4) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C22 C17 C18 C19 -174.9(16) . . . . ?
C61 C17 C18 C55 33(12) . . . . ?
C56 C17 C18 C55 -21(4) . . . . ?
C16 C17 C18 C55 -54(3) . . . . ?
C22 C17 C18 C55 135(3) . . . . ?
C17 C18 C19 C55 -94(3) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C55 C18 C19 C20 97(3) . . . . ?
C17 C18 C19 C23 -176.2(18) . . . . ?
C55 C18 C19 C23 -82(3) . . . . ?
C17 C18 C19 C61 -63(11) . . . . ?
C55 C18 C19 C61 31(12) . . . . ?
C17 C18 C19 C57 -53(3) . . . . ?
C55 C18 C19 C57 41(3) . . . . ?
C17 C18 C19 C60 -139(2) . . . . ?
C55 C18 C19 C60 -45(3) . . . . ?
C55 C19 C20 C21 77(3) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C23 C19 C20 C21 176.8(16) . . . . ?
C61 C19 C20 C21 13(3) . . . . ?
C57 C19 C20 C21 78(2) . . . . ?
C60 C19 C20 C21 130(2) . . . . ?
C55 C19 C20 C57 -1(3) . . . . ?
C18 C19 C20 C57 -81(2) . . . . ?
C23 C19 C20 C57 99(2) . . . . ?
C61 C19 C20 C57 -64(3) . . . . ?
C60 C19 C20 C57 52(3) . . . . ?
C18 C19 C20 C55 -80(3) . . . . ?
C23 C19 C20 C55 100(3) . . . . ?
C61 C19 C20 C55 -64(3) . . . . ?
C57 C19 C20 C55 1(3) . . . . ?
C60 C19 C20 C55 53(3) . . . . ?
C55 C19 C20 C54 34(3) . . . . ?
C18 C19 C20 C54 -46(2) . . . . ?
C23 C19 C20 C54 134(2) . . . . ?
C61 C19 C20 C54 -30(3) . . . . ?
C57 C19 C20 C54 35(2) . . . . ?
C60 C19 C20 C54 87(3) . . . . ?
C56 C16 C21 C20 -81(4) . . . . ?
C17 C16 C21 C20 -4(2) . . . . ?
C15 C16 C21 C20 -175.0(13) . . . . ?
C54 C16 C21 C20 -87(2) . . . . ?
C56 C16 C21 C54 6(4) . . . . ?
C17 C16 C21 C54 83(2) . . . . ?
C15 C16 C21 C54 -88.1(19) . . . . ?
C56 C16 C21 C24 99(4) . . . . ?
C17 C16 C21 C24 176.2(13) . . . . ?
C15 C16 C21 C24 5(2) . . . . ?
C54 C16 C21 C24 93(2) . . . . ?
C17 C16 C21 C56 77(4) . . . . ?
C15 C16 C21 C56 -94(4) . . . . ?
C54 C16 C21 C56 -6(4) . . . . ?
C56 C16 C21 C57 -33(4) . . . . ?
C17 C16 C21 C57 44(2) . . . . ?
C15 C16 C21 C57 -127.2(19) . . . . ?
C54 C16 C21 C57 -39(2) . . . . ?
C19 C20 C21 C16 3(2) . . . . ?
C57 C20 C21 C16 74(2) . . . . ?
C55 C20 C21 C16 37(2) . . . . ?
C54 C20 C21 C16 78(2) . . . . ?
C19 C20 C21 C54 -75(2) . . . . ?
C57 C20 C21 C54 -4(2) . . . . ?
C55 C20 C21 C54 -41(2) . . . . ?
C19 C20 C21 C24 -177.1(14) . . . . ?
C57 C20 C21 C24 -106(2) . . . . ?
C55 C20 C21 C24 -143(2) . . . . ?
C54 C20 C21 C24 -102(2) . . . . ?
C19 C20 C21 C56 -22(2) . . . . ?
C57 C20 C21 C56 49(3) . . . . ?
C55 C20 C21 C56 12(3) . . . . ?
C54 C20 C21 C56 53(2) . . . . ?
C19 C20 C21 C57 -71(2) . . . . ?
C55 C20 C21 C57 -37(2) . . . . ?
C54 C20 C21 C57 4(2) . . . . ?
C55 C19 C23 C60 -1(4) . . . . ?
C20 C19 C23 C60 -109(3) . . . . ?
C18 C19 C23 C60 71(3) . . . . ?
C61 C19 C23 C60 54(4) . . . . ?
C57 C19 C23 C60 -45(4) . . . . ?
C20 C19 C23 C55 -108(3) . . . . ?
C18 C19 C23 C55 72(3) . . . . ?
C61 C19 C23 C55 55(4) . . . . ?
C57 C19 C23 C55 -44(3) . . . . ?
C60 C19 C23 C55 1(4) . . . . ?
C16 C21 C24 C62 -84(2) . . . . ?
C20 C21 C24 C62 97(2) . . . . ?
C54 C21 C24 C62 -2(2) . . . . ?
C56 C21 C24 C62 -57(3) . . . . ?
C57 C21 C24 C62 39(2) . . . . ?
C31 N6 C25 C26 178.3(7) . . . . ?
Fe1 N6 C25 C26 -8.0(13) . . . . ?
C31 N6 C25 C30 0.8(7) . . . . ?
Fe1 N6 C25 C30 174.5(5) . . . . ?
N6 C25 C26 C27 -178.7(7) . . . . ?
C30 C25 C26 C27 -1.3(11) . . . . ?
C25 C26 C27 C28 0.4(12) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C27 C28 C29 C30 -0.5(12) . . . . ?
C28 C29 C30 N7 179.8(8) . . . . ?
C28 C29 C30 C25 -0.5(11) . . . . ?
C31 N7 C30 C29 -179.6(8) . . . . ?
C31 N7 C30 C25 0.8(8) . . . . ?
N6 C25 C30 C29 179.3(7) . . . . ?
C26 C25 C30 C29 1.5(11) . . . . ?
N6 C25 C30 N7 -1.0(8) . . . . ?
C26 C25 C30 N7 -178.8(6) . . . . ?
C25 N6 C31 N7 -0.3(8) . . . . ?
Fe1 N6 C31 N7 -176.0(4) . . . . ?
C25 N6 C31 C32 179.6(6) . . . . ?
Fe1 N6 C31 C32 3.9(8) . . . . ?
C30 N7 C31 N6 -0.3(8) . . . . ?
C30 N7 C31 C32 179.8(7) . . . . ?
C36 N8 C32 C33 0.5(10) . . . . ?
Fe1 N8 C32 C33 176.9(6) . . . . ?
C36 N8 C32 C31 -178.5(6) . . . . ?
Fe1 N8 C32 C31 -2.0(8) . . . . ?
N6 C31 C32 N8 -1.4(9) . . . . ?
N7 C31 C32 N8 178.4(7) . . . . ?
N6 C31 C32 C33 179.7(7) . . . . ?
N7 C31 C32 C33 -0.4(12) . . . . ?
N8 C32 C33 C34 0.6(11) . . . . ?
C31 C32 C33 C34 179.3(7) . . . . ?
C32 C33 C34 C35 -1.3(12) . . . . ?
C33 C34 C35 C36 1.1(12) . . . . ?
C32 N8 C36 C35 -0.7(10) . . . . ?
Fe1 N8 C36 C35 -177.2(6) . . . . ?
C32 N8 C36 C37 177.5(6) . . . . ?
Fe1 N8 C36 C37 1.0(8) . . . . ?
C34 C35 C36 N8 0.0(12) . . . . ?
C34 C35 C36 C37 -178.0(7) . . . . ?
N10 N9 C37 C38 -0.6(8) . . . . ?
Fe1 N9 C37 C38 177.3(5) . . . . ?
N10 N9 C37 C36 -179.5(6) . . . . ?
Fe1 N9 C37 C36 -1.6(8) . . . . ?
N8 C36 C37 N9 0.4(9) . . . . ?
C35 C36 C37 N9 178.5(7) . . . . ?
N8 C36 C37 C38 -178.2(8) . . . . ?
C35 C36 C37 C38 -0.1(14) . . . . ?
N9 C37 C38 C39 0.3(9) . . . . ?
C36 C37 C38 C39 178.9(8) . . . . ?
N9 N10 C39 C38 -0.6(9) . . . . ?
N9 N10 C39 C40 178.0(7) . . . . ?
C37 C38 C39 N10 0.2(9) . . . . ?
C37 C38 C39 C40 -178.2(9) . . . . ?
N10 C39 C40 C41 65.1(14) . . . . ?
C38 C39 C40 C41 -116.7(12) . . . . ?
N10 C39 C40 C45 -113.1(12) . . . . ?
C38 C39 C40 C45 65.1(15) . . . . ?
C45 C40 C41 C42 1.6(18) . . . . ?
C39 C40 C41 C42 -176.7(10) . . . . ?
C45 C40 C41 C46 -178.7(12) . . . . ?
C39 C40 C41 C46 3.1(18) . . . . ?
C40 C41 C42 C43 1.6(19) . . . . ?
C46 C41 C42 C43 -178.1(13) . . . . ?
C41 C42 C43 C44 -4(2) . . . . ?
C41 C42 C43 C47 177.4(12) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C47 C43 C44 C45 -178.6(13) . . . . ?
C43 C44 C45 C40 1(2) . . . . ?
C43 C44 C45 C48 -178.9(13) . . . . ?
C41 C40 C45 C44 -2.7(18) . . . . ?
C39 C40 C45 C44 175.5(11) . . . . ?
C41 C40 C45 C48 176.9(12) . . . . ?
C39 C40 C45 C48 -4.9(18) . . . . ?
C51 O4 C49 O3 6.6(19) . . . . ?
C51 O4 C49 C50 178.7(11) . . . . ?
C49 O4 C51 C52 -178.4(14) . . . . ?
F10 B1 F9 F1 6.5(18) . . . . ?
F4 B1 F9 F1 135.2(16) . . . . ?
F11 B1 F9 F1 126.2(19) . . . . ?
F2 B1 F9 F1 -113.9(13) . . . . ?
F3 B1 F9 F1 43(4) . . . . ?
F10 F1 F9 B1 -17(5) . . . . ?
F9 F1 F10 B1 15(4) . . . . ?
B1 F1 F10 F3 4(5) . . . . ?
F9 F1 F10 F3 19(9) . . . . ?
F4 B1 F10 F1 -99(4) . . . . ?
F11 B1 F10 F1 -119(4) . . . . ?
F2 B1 F10 F1 92(3) . . . . ?
F9 B1 F10 F1 -12(4) . . . . ?
F3 B1 F10 F1 177(4) . . . . ?
F4 B1 F10 F3 83.3(19) . . . . ?
F1 B1 F10 F3 -177(4) . . . . ?
F11 B1 F10 F3 63.3(17) . . . . ?
F2 B1 F10 F3 -84.8(12) . . . . ?
F9 B1 F10 F3 170.5(9) . . . . ?
B1 F3 F10 F1 -4(6) . . . . ?
C16 C21 C54 C57 -116(3) . . . . ?
C20 C21 C54 C57 4(3) . . . . ?
C24 C21 C54 C57 124(3) . . . . ?
C56 C21 C54 C57 -113(3) . . . . ?
C16 C21 C54 C56 -3(2) . . . . ?
C20 C21 C54 C56 117.2(19) . . . . ?
C24 C21 C54 C56 -123.0(18) . . . . ?
C57 C21 C54 C56 113(3) . . . . ?
C16 C21 C54 C62 123(3) . . . . ?
C20 C21 C54 C62 -117(2) . . . . ?
C24 C21 C54 C62 2(3) . . . . ?
C56 C21 C54 C62 125(3) . . . . ?
C57 C21 C54 C62 -122(4) . . . . ?
C20 C21 C54 C16 120.1(13) . . . . ?
C24 C21 C54 C16 -120.2(14) . . . . ?
C56 C21 C54 C16 3(2) . . . . ?
C57 C21 C54 C16 116(3) . . . . ?
C16 C21 C54 C20 -120.1(13) . . . . ?
C24 C21 C54 C20 119.7(14) . . . . ?
C56 C21 C54 C20 -117.2(19) . . . . ?
C57 C21 C54 C20 -4(3) . . . . ?
C56 C16 C54 C57 -99(5) . . . . ?
C21 C16 C54 C57 75(3) . . . . ?
C17 C16 C54 C57 -45(4) . . . . ?
C15 C16 C54 C57 -169(3) . . . . ?
C56 C16 C54 C21 -173(5) . . . . ?
C17 C16 C54 C21 -119.8(16) . . . . ?
C15 C16 C54 C21 115.9(16) . . . . ?
C21 C16 C54 C56 173(5) . . . . ?
C17 C16 C54 C56 53(4) . . . . ?
C15 C16 C54 C56 -71(4) . . . . ?
C56 C16 C54 C62 116(6) . . . . ?
C21 C16 C54 C62 -71(4) . . . . ?
C17 C16 C54 C62 169(3) . . . . ?
C15 C16 C54 C62 45(4) . . . . ?
C56 C16 C54 C20 -136(4) . . . . ?
C21 C16 C54 C20 37.2(12) . . . . ?
C17 C16 C54 C20 -82.7(15) . . . . ?
C15 C16 C54 C20 153.1(12) . . . . ?
C20 C19 C55 C57 1(3) . . . . ?
C18 C19 C55 C57 121(3) . . . . ?
C23 C19 C55 C57 -122(3) . . . . ?
C61 C19 C55 C57 112(4) . . . . ?
C60 C19 C55 C57 -123(5) . . . . ?
C20 C19 C55 C61 -111(3) . . . . ?
C18 C19 C55 C61 9(4) . . . . ?
C23 C19 C55 C61 126(3) . . . . ?
C57 C19 C55 C61 -112(4) . . . . ?
C60 C19 C55 C61 125(5) . . . . ?
C20 C19 C55 C60 124(3) . . . . ?
C18 C19 C55 C60 -116(3) . . . . ?
C23 C19 C55 C60 1(3) . . . . ?
C61 C19 C55 C60 -125(5) . . . . ?
C57 C19 C55 C60 123(5) . . . . ?
C20 C19 C55 C18 -120.5(18) . . . . ?
C23 C19 C55 C18 116.9(18) . . . . ?
C61 C19 C55 C18 -9(4) . . . . ?
C57 C19 C55 C18 -121(3) . . . . ?
C60 C19 C55 C18 116(3) . . . . ?
C20 C19 C55 C23 122.6(18) . . . . ?
C18 C19 C55 C23 -116.9(18) . . . . ?
C61 C19 C55 C23 -126(3) . . . . ?
C57 C19 C55 C23 122(3) . . . . ?
C60 C19 C55 C23 -1(3) . . . . ?
C18 C19 C55 C20 120.5(18) . . . . ?
C23 C19 C55 C20 -122.6(18) . . . . ?
C61 C19 C55 C20 111(3) . . . . ?
C57 C19 C55 C20 -1(3) . . . . ?
C60 C19 C55 C20 -124(3) . . . . ?
C17 C18 C55 C19 109(3) . . . . ?
C19 C18 C55 C57 -76(4) . . . . ?
C17 C18 C55 C57 34(5) . . . . ?
C19 C18 C55 C61 -144(12) . . . . ?
C17 C18 C55 C61 -34(10) . . . . ?
C19 C18 C55 C60 79(4) . . . . ?
C17 C18 C55 C60 -172(3) . . . . ?
C19 C18 C55 C23 45.2(19) . . . . ?
C17 C18 C55 C23 154(2) . . . . ?
C19 C18 C55 C20 -35.0(15) . . . . ?
C17 C18 C55 C20 74(3) . . . . ?
C21 C16 C56 C17 118(2) . . . . ?
C15 C16 C56 C17 -121.4(12) . . . . ?
C54 C16 C56 C17 124(3) . . . . ?
C21 C16 C56 C54 -6(4) . . . . ?
C17 C16 C56 C54 -124(3) . . . . ?
C15 C16 C56 C54 115(2) . . . . ?
C21 C16 C56 C15 -120(2) . . . . ?
C17 C16 C56 C15 121.4(12) . . . . ?
C54 C16 C56 C15 -115(2) . . . . ?
C17 C16 C56 C21 -118(2) . . . . ?
C15 C16 C56 C21 120(2) . . . . ?
C54 C16 C56 C21 6(4) . . . . ?
C61 C17 C56 C16 -106(4) . . . . ?
C18 C17 C56 C16 -92(4) . . . . ?
C22 C17 C56 C16 111(3) . . . . ?
C61 C17 C56 C54 -12(5) . . . . ?
C18 C17 C56 C54 2(5) . . . . ?
C16 C17 C56 C54 94(5) . . . . ?
C22 C17 C56 C54 -155(3) . . . . ?
C61 C17 C56 C15 -167(3) . . . . ?
C18 C17 C56 C15 -153(2) . . . . ?
C16 C17 C56 C15 -62(4) . . . . ?
C22 C17 C56 C15 50(4) . . . . ?
C61 C17 C56 C21 -64(3) . . . . ?
C18 C17 C56 C21 -49(3) . . . . ?
C16 C17 C56 C21 42(3) . . . . ?
C22 C17 C56 C21 153.8(14) . . . . ?
C57 C54 C56 C16 91(5) . . . . ?
C21 C54 C56 C16 5(4) . . . . ?
C62 C54 C56 C16 -79(6) . . . . ?
C20 C54 C56 C16 43(4) . . . . ?
C57 C54 C56 C17 7(6) . . . . ?
C21 C54 C56 C17 -79(4) . . . . ?
C62 C54 C56 C17 -163(5) . . . . ?
C16 C54 C56 C17 -85(5) . . . . ?
C20 C54 C56 C17 -41(4) . . . . ?
C57 C54 C56 C15 162(4) . . . . ?
C21 C54 C56 C15 76(3) . . . . ?
C62 C54 C56 C15 -8(7) . . . . ?
C16 C54 C56 C15 70(4) . . . . ?
C20 C54 C56 C15 113(3) . . . . ?
C57 C54 C56 C21 86(4) . . . . ?
C62 C54 C56 C21 -84(5) . . . . ?
C16 C54 C56 C21 -5(4) . . . . ?
C20 C54 C56 C21 37.7(14) . . . . ?
C14 C15 C56 C16 -37(6) . . . . ?
N5 C15 C56 C16 158(4) . . . . ?
C14 C15 C56 C17 31(6) . . . . ?
N5 C15 C56 C17 -133(3) . . . . ?
C16 C15 C56 C17 69(4) . . . . ?
C14 C15 C56 C54 -126(4) . . . . ?
N5 C15 C56 C54 69(3) . . . . ?
C16 C15 C56 C54 -89(5) . . . . ?
C14 C15 C56 C21 -77(4) . . . . ?
N5 C15 C56 C21 117.9(17) . . . . ?
C16 C15 C56 C21 -40(3) . . . . ?
C20 C21 C56 C16 111(4) . . . . ?
C54 C21 C56 C16 -173(5) . . . . ?
C24 C21 C56 C16 -95(4) . . . . ?
C57 C21 C56 C16 147(4) . . . . ?
C16 C21 C56 C17 -64(4) . . . . ?
C20 C21 C56 C17 47(3) . . . . ?
C54 C21 C56 C17 123(3) . . . . ?
C24 C21 C56 C17 -158.9(17) . . . . ?
C57 C21 C56 C17 83(3) . . . . ?
C16 C21 C56 C54 173(5) . . . . ?
C20 C21 C56 C54 -77(2) . . . . ?
C24 C21 C56 C54 78(2) . . . . ?
C57 C21 C56 C54 -41(2) . . . . ?
C16 C21 C56 C15 54(3) . . . . ?
C20 C21 C56 C15 164.7(16) . . . . ?
C54 C21 C56 C15 -119(3) . . . . ?
C24 C21 C56 C15 -41(3) . . . . ?
C57 C21 C56 C15 -159(3) . . . . ?
C19 C55 C57 C54 -86(5) . . . . ?
C61 C55 C57 C54 -13(6) . . . . ?
C60 C55 C57 C54 -180(5) . . . . ?
C18 C55 C57 C54 -28(7) . . . . ?
C23 C55 C57 C54 -135(5) . . . . ?
C20 C55 C57 C54 -85(5) . . . . ?
C19 C55 C57 C20 -1(3) . . . . ?
C61 C55 C57 C20 73(3) . . . . ?
C60 C55 C57 C20 -94(5) . . . . ?
C18 C55 C57 C20 57(4) . . . . ?
C23 C55 C57 C20 -50(4) . . . . ?
C61 C55 C57 C19 73(3) . . . . ?
C60 C55 C57 C19 -94(5) . . . . ?
C18 C55 C57 C19 58(4) . . . . ?
C23 C55 C57 C19 -49(2) . . . . ?
C20 C55 C57 C19 1(3) . . . . ?
C19 C55 C57 C21 -40(4) . . . . ?
C61 C55 C57 C21 34(3) . . . . ?
C60 C55 C57 C21 -133(5) . . . . ?
C18 C55 C57 C21 19(5) . . . . ?
C23 C55 C57 C21 -88(4) . . . . ?
C20 C55 C57 C21 -38.8(17) . . . . ?
C21 C54 C57 C55 82(5) . . . . ?
C56 C54 C57 C55 8(7) . . . . ?
C62 C54 C57 C55 178(5) . . . . ?
C16 C54 C57 C55 34(6) . . . . ?
C20 C54 C57 C55 86(5) . . . . ?
C21 C54 C57 C20 -4(2) . . . . ?
C56 C54 C57 C20 -78(4) . . . . ?
C62 C54 C57 C20 92(5) . . . . ?
C16 C54 C57 C20 -52(3) . . . . ?
C21 C54 C57 C19 37(3) . . . . ?
C56 C54 C57 C19 -36(5) . . . . ?
C62 C54 C57 C19 134(5) . . . . ?
C16 C54 C57 C19 -10(4) . . . . ?
C20 C54 C57 C19 42(2) . . . . ?
C56 C54 C57 C21 -74(4) . . . . ?
C62 C54 C57 C21 96(5) . . . . ?
C16 C54 C57 C21 -48(2) . . . . ?
C20 C54 C57 C21 4(2) . . . . ?
C19 C20 C57 C55 1(3) . . . . ?
C21 C20 C57 C55 -121(3) . . . . ?
C54 C20 C57 C55 -125(4) . . . . ?
C19 C20 C57 C54 125(3) . . . . ?
C21 C20 C57 C54 4(3) . . . . ?
C55 C20 C57 C54 125(4) . . . . ?
C21 C20 C57 C19 -121.4(13) . . . . ?
C55 C20 C57 C19 -1(3) . . . . ?
C54 C20 C57 C19 -125(3) . . . . ?
C19 C20 C57 C21 121.4(13) . . . . ?
C55 C20 C57 C21 121(3) . . . . ?
C54 C20 C57 C21 -4(3) . . . . ?
C20 C19 C57 C55 -179(4) . . . . ?
C18 C19 C57 C55 -56(4) . . . . ?
C23 C19 C57 C55 68(4) . . . . ?
C61 C19 C57 C55 -54(4) . . . . ?
C60 C19 C57 C55 41(4) . . . . ?
C55 C19 C57 C54 116(5) . . . . ?
C20 C19 C57 C54 -63(3) . . . . ?
C18 C19 C57 C54 60(4) . . . . ?
C23 C19 C57 C54 -176(3) . . . . ?
C61 C19 C57 C54 62(4) . . . . ?
C60 C19 C57 C54 158(4) . . . . ?
C55 C19 C57 C20 179(4) . . . . ?
C18 C19 C57 C20 123(2) . . . . ?
C23 C19 C57 C20 -113(2) . . . . ?
C61 C19 C57 C20 125(3) . . . . ?
C60 C19 C57 C20 -140(2) . . . . ?
C55 C19 C57 C21 142(4) . . . . ?
C20 C19 C57 C21 -37.1(11) . . . . ?
C18 C19 C57 C21 85.5(19) . . . . ?
C23 C19 C57 C21 -150.0(17) . . . . ?
C61 C19 C57 C21 88(3) . . . . ?
C60 C19 C57 C21 -177(2) . . . . ?
C19 C23 C60 C55 1(3) . . . . ?
C55 C23 C60 C19 -1(3) . . . . ?
C19 C55 C60 C23 -1(4) . . . . ?
C57 C55 C60 C23 92(5) . . . . ?
C61 C55 C60 C23 -73(4) . . . . ?
C18 C55 C60 C23 -61(5) . . . . ?
C20 C55 C60 C23 36(4) . . . . ?
C57 C55 C60 C19 94(5) . . . . ?
C61 C55 C60 C19 -72(4) . . . . ?
C18 C55 C60 C19 -59(4) . . . . ?
C23 C55 C60 C19 1(4) . . . . ?
C20 C55 C60 C19 37(2) . . . . ?
C56 C17 C61 C55 7(3) . . . . ?
C18 C17 C61 C55 -126(14) . . . . ?
C16 C17 C61 C55 -25(2) . . . . ?
C22 C17 C61 C55 146(2) . . . . ?
C56 C17 C61 C19 63(5) . . . . ?
C18 C17 C61 C19 -69(10) . . . . ?
C16 C17 C61 C19 32(5) . . . . ?
C22 C17 C61 C19 -158(3) . . . . ?
C19 C55 C61 C17 91(3) . . . . ?
C57 C55 C61 C17 6(3) . . . . ?
C60 C55 C61 C17 172(5) . . . . ?
C18 C55 C61 C17 124(13) . . . . ?
C23 C55 C61 C17 133(3) . . . . ?
C20 C55 C61 C17 53(2) . . . . ?
C57 C55 C61 C19 -86(4) . . . . ?
C60 C55 C61 C19 81(4) . . . . ?
C18 C55 C61 C19 33(11) . . . . ?
C23 C55 C61 C19 42(2) . . . . ?
C20 C55 C61 C19 -38.3(18) . . . . ?
C55 C19 C61 C17 -126(6) . . . . ?
C20 C19 C61 C17 -33(6) . . . . ?
C18 C19 C61 C17 89(13) . . . . ?
C23 C19 C61 C17 164(3) . . . . ?
C57 C19 C61 C17 -82(5) . . . . ?
C60 C19 C61 C17 -166(5) . . . . ?
C20 C19 C61 C55 93(3) . . . . ?
C18 C19 C61 C55 -145(13) . . . . ?
C23 C19 C61 C55 -70(4) . . . . ?
C57 C19 C61 C55 44(3) . . . . ?
C60 C19 C61 C55 -40(3) . . . . ?
C57 C54 C62 C24 -97(5) . . . . ?
C21 C54 C62 C24 -2(2) . . . . ?
C56 C54 C62 C24 72(5) . . . . ?
C16 C54 C62 C24 45(3) . . . . ?
C20 C54 C62 C24 -43(3) . . . . ?
C21 C24 C62 C54 2(2) . . . . ?

_refine_diff_density_max         2.092
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_Comp1_green
_database_code_depnum_ccdc_archive 'CCDC 1889873'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H34 Fe N10, C6 H14 O, 2(B F4), C H4 O, C O, O'
_chemical_formula_sum            'C52 H52 B2 F8 Fe N10 O4'
_chemical_formula_weight         1110.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0116 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0197 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2361 1.5553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0028 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0307 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   32.0647(13)
_cell_length_b                   16.2520(5)
_cell_length_c                   24.1773(17)
_cell_angle_alpha                90
_cell_angle_beta                 121.5440(10)
_cell_angle_gamma                90
_cell_volume                     10737.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    20(2)
_cell_measurement_reflns_used    20186
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      36.99

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.886
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0003
_exptl_absorpt_correction_T_max  1.3034
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      20(2)
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            21855
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         37.005
_diffrn_reflns_theta_full        36.870
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.876
_reflns_number_total             8554
_reflns_number_gt                5159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku RAPID Auto'
_computing_cell_refinement       'Rigaku RAPID Auto'
_computing_data_reduction        'Rigaku RAPID Auto'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8554
_refine_ls_number_parameters     688
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1189
_refine_ls_wR_factor_ref         0.3462
_refine_ls_wR_factor_gt          0.3245
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67560(3) 0.40888(6) 0.59790(4) 0.0534(4) Uani 1 1 d . . . . .
N1 N 0.68208(17) 0.3286(4) 0.5324(2) 0.0603(14) Uani 1 1 d . . . . .
N2 N 0.67506(18) 0.2000(3) 0.4957(2) 0.0596(14) Uani 1 1 d . . . . .
H1 H 0.669783 0.146589 0.491638 0.072 Uiso 1 1 calc R U . . .
N3 N 0.66321(17) 0.2928(3) 0.6223(2) 0.0558(13) Uani 1 1 d . . . . .
N4 N 0.66166(17) 0.4300(3) 0.6748(2) 0.0549(13) Uani 1 1 d . . . . .
N5 N 0.65119(17) 0.4941(3) 0.7011(2) 0.0607(14) Uani 1 1 d . . . . .
H2 H 0.655965 0.545775 0.695036 0.073 Uiso 1 1 calc R U . . .
N6 N 0.60267(18) 0.4426(4) 0.5251(2) 0.0670(16) Uani 1 1 d . . . . .
N7 N 0.5532(2) 0.5342(5) 0.4484(3) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.543671 0.577758 0.423015 0.104 Uiso 1 1 calc R U . . .
N8 N 0.68405(19) 0.5230(3) 0.5638(2) 0.0583(13) Uani 1 1 d . . . . .
N9 N 0.75232(18) 0.4358(4) 0.6561(2) 0.0596(14) Uani 1 1 d . . . . .
N10 N 0.7933(2) 0.4041(3) 0.7043(2) 0.0629(15) Uani 1 1 d . . . . .
H4 H 0.794330 0.357092 0.723019 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6909(2) 0.3292(5) 0.4819(3) 0.0595(17) Uani 1 1 d . . . . .
C2 C 0.7037(2) 0.3932(4) 0.4553(3) 0.0621(17) Uani 1 1 d . . . . .
H5 H 0.707105 0.448088 0.470589 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7112(2) 0.3725(6) 0.4052(3) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.719577 0.414771 0.385599 0.087 Uiso 1 1 calc R U . . .
C4 C 0.7068(2) 0.2924(5) 0.3829(3) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.712431 0.281405 0.348703 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6947(2) 0.2290(5) 0.4088(3) 0.0640(18) Uani 1 1 d . . . . .
H8 H 0.691581 0.174119 0.393508 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6870(2) 0.2489(5) 0.4586(3) 0.0589(17) Uani 1 1 d . . . . .
C7 C 0.6731(2) 0.2494(5) 0.5388(3) 0.0571(16) Uani 1 1 d . . . . .
C8 C 0.6640(2) 0.2274(4) 0.5899(3) 0.0590(17) Uani 1 1 d . . . . .
C9 C 0.6557(3) 0.1481(5) 0.6040(3) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.656058 0.102004 0.580125 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6469(3) 0.1386(6) 0.6542(4) 0.099(3) Uani 1 1 d . . . . .
H10 H 0.641690 0.085230 0.665558 0.119 Uiso 1 1 calc R U . . .
C11 C 0.6458(3) 0.2071(5) 0.6878(3) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.640104 0.201072 0.722447 0.098 Uiso 1 1 calc R U . . .
C12 C 0.6529(2) 0.2835(4) 0.6703(3) 0.0619(17) Uani 1 1 d . . . . .
C13 C 0.6498(2) 0.3623(4) 0.6957(3) 0.0554(16) Uani 1 1 d . . . . .
C14 C 0.6310(2) 0.3847(5) 0.7354(3) 0.0672(19) Uani 1 1 d . . . . .
H12 H 0.619817 0.348909 0.755925 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6326(2) 0.4705(5) 0.7377(2) 0.0620(18) Uani 1 1 d . . . . .
C16 C 0.6149(2) 0.5266(5) 0.7669(3) 0.0621(17) Uani 1 1 d . . . . .
C17 C 0.6023(2) 0.4971(5) 0.8111(3) 0.0716(19) Uani 1 1 d . . . . .
H13 H 0.606834 0.440540 0.822786 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5836(3) 0.5484(5) 0.8370(3) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.576160 0.526728 0.867369 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5749(2) 0.6322(5) 0.8209(3) 0.0689(19) Uani 1 1 d . . . . .
C20 C 0.5877(2) 0.6618(5) 0.7776(3) 0.0636(17) Uani 1 1 d . . . . .
H15 H 0.583169 0.718442 0.766159 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6071(2) 0.6094(5) 0.7508(3) 0.0661(19) Uani 1 1 d . . . . .
H16 H 0.615075 0.630872 0.720965 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5540(2) 0.6876(5) 0.8500(3) 0.076(2) Uani 1 1 d . . . . .
H43 H 0.575312 0.687146 0.897393 0.114 Uiso 1 1 calc R U . . .
H44 H 0.521314 0.668003 0.837774 0.114 Uiso 1 1 calc R U . . .
H45 H 0.551559 0.743768 0.833882 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5554(3) 0.4166(5) 0.4980(4) 0.077(2) Uani 1 1 d . . . . .
C24 C 0.5364(3) 0.3496(6) 0.5116(4) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.557020 0.310848 0.543837 0.111 Uiso 1 1 calc R U . . .
C25 C 0.4849(3) 0.3402(7) 0.4758(5) 0.105(3) Uani 1 1 d . . . . .
H18 H 0.470218 0.294917 0.484105 0.127 Uiso 1 1 calc R U . . .
C26 C 0.4561(3) 0.3972(8) 0.4287(4) 0.105(4) Uani 1 1 d . . . . .
H19 H 0.421666 0.389252 0.405322 0.126 Uiso 1 1 calc R U . . .
C27 C 0.4740(3) 0.4652(8) 0.4131(4) 0.108(3) Uani 1 1 d . . . . .
H20 H 0.453333 0.502915 0.379921 0.130 Uiso 1 1 calc R U . . .
C28 C 0.5240(3) 0.4739(6) 0.4495(3) 0.083(2) Uani 1 1 d . . . . .
C29 C 0.6003(3) 0.5133(5) 0.4948(3) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.6446(3) 0.5586(5) 0.5128(3) 0.0679(19) Uani 1 1 d . . . . .
C31 C 0.6494(3) 0.6291(5) 0.4832(4) 0.083(2) Uani 1 1 d . . . . .
H21 H 0.621690 0.654847 0.447688 0.100 Uiso 1 1 calc R U . . .
C32 C 0.6965(4) 0.6599(5) 0.5078(4) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.701450 0.705636 0.487488 0.113 Uiso 1 1 calc R U . . .
C33 C 0.7351(3) 0.6249(5) 0.5606(3) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.766717 0.648771 0.579183 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7287(2) 0.5545(4) 0.5876(3) 0.0607(17) Uani 1 1 d . . . . .
C35 C 0.7667(2) 0.5083(4) 0.6414(3) 0.0559(16) Uani 1 1 d . . . . .
C36 C 0.8167(2) 0.5178(4) 0.6819(3) 0.0626(17) Uani 1 1 d . . . . .
H24 H 0.835697 0.562637 0.681889 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8338(2) 0.4504(5) 0.7223(3) 0.0620(17) Uani 1 1 d . . . . .
C38 C 0.8829(3) 0.4259(5) 0.7729(3) 0.0654(18) Uani 1 1 d . . . . .
C39 C 0.9209(3) 0.4816(6) 0.7968(4) 0.096(3) Uani 1 1 d . . . . .
H25 H 0.914608 0.535751 0.779437 0.115 Uiso 1 1 calc R U . . .
C40 C 0.9680(3) 0.4608(6) 0.8455(5) 0.102(3) Uani 1 1 d . . . . .
H26 H 0.993369 0.500600 0.861027 0.122 Uiso 1 1 calc R U . . .
C41 C 0.9786(3) 0.3804(6) 0.8723(4) 0.084(2) Uani 1 1 d . . . . .
C42 C 0.9410(3) 0.3272(5) 0.8483(3) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.947144 0.273110 0.865682 0.091 Uiso 1 1 calc R U . . .
C43 C 0.8941(3) 0.3471(5) 0.7996(3) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.869091 0.306569 0.784010 0.087 Uiso 1 1 calc R U . . .
C44 C 1.0301(3) 0.3590(6) 0.9281(4) 0.099(3) Uani 1 1 d . . . . .
H46 H 1.054316 0.385865 0.921094 0.149 Uiso 1 1 calc R U . . .
H47 H 1.034751 0.299259 0.929950 0.149 Uiso 1 1 calc R U . . .
H48 H 1.034278 0.378211 0.969174 0.149 Uiso 1 1 calc R U . . .
B1 B 0.7862(3) 0.1890(6) 0.7887(4) 0.074(2) Uani 1 1 d . . . . .
B2 B 0.6117(4) 0.7910(7) 0.3438(4) 0.082(3) Uani 1 1 d . . . . .
F1 F 0.78549(19) 0.2579(3) 0.7589(3) 0.125(2) Uani 1 1 d . . . . .
F2 F 0.83305(19) 0.1662(4) 0.8329(2) 0.130(2) Uani 1 1 d . . . . .
F3 F 0.7592(2) 0.1990(3) 0.8160(3) 0.1159(18) Uani 1 1 d . . . . .
F4 F 0.7680(2) 0.1298(6) 0.7425(5) 0.212(4) Uani 1 1 d . . . . .
F5 F 0.6022(2) 0.7083(3) 0.3366(2) 0.1179(18) Uani 1 1 d . . . . .
F6 F 0.65281(19) 0.8116(3) 0.3965(2) 0.1167(18) Uani 1 1 d . . . . .
F7 F 0.5736(2) 0.8267(4) 0.3503(4) 0.158(3) Uani 1 1 d . . . . .
F8 F 0.60603(17) 0.8237(3) 0.2890(2) 0.0976(14) Uani 1 1 d . . . . .
O1 O 0.65970(19) -0.0729(3) 0.5599(2) 0.0878(16) Uani 1 1 d . . . . .
O2 O 0.6479(2) 0.0402(3) 0.4724(2) 0.0898(15) Uani 1 1 d . . . . .
H55 H 0.650420 0.000815 0.496442 0.135 Uiso 1 1 calc R U . . .
O3 O 0.5226(2) 0.6692(3) 0.3681(3) 0.126(2) Uiso 1 1 d D . . . .
C45 C 0.7080(3) -0.1062(6) 0.6062(4) 0.100(3) Uani 1 1 d . . . . .
H29 H 0.704672 -0.164010 0.617463 0.120 Uiso 1 1 calc R U . . .
C46 C 0.7373(3) -0.1055(6) 0.5732(4) 0.104(3) Uani 1 1 d . . . . .
H30 H 0.721094 -0.140532 0.534483 0.156 Uiso 1 1 calc R U . . .
H31 H 0.770325 -0.126540 0.603233 0.156 Uiso 1 1 calc R U . . .
H32 H 0.739405 -0.049126 0.560521 0.156 Uiso 1 1 calc R U . . .
C47 C 0.7294(3) -0.0528(6) 0.6665(4) 0.102(3) Uani 1 1 d . . . . .
H33 H 0.734757 0.003021 0.656122 0.153 Uiso 1 1 calc R U . . .
H34 H 0.760635 -0.076083 0.700503 0.153 Uiso 1 1 calc R U . . .
H35 H 0.706585 -0.050764 0.681967 0.153 Uiso 1 1 calc R U . . .
C48 C 0.6210(3) -0.1136(7) 0.5601(4) 0.102(3) Uani 1 1 d . . . . .
H36 H 0.630072 -0.120873 0.606174 0.123 Uiso 1 1 calc R U . . .
C49 C 0.5768(4) -0.0597(7) 0.5266(5) 0.124(3) Uani 1 1 d . . . . .
H37 H 0.576869 -0.021507 0.558018 0.186 Uiso 1 1 calc R U . . .
H38 H 0.547222 -0.093774 0.507469 0.186 Uiso 1 1 calc R U . . .
H39 H 0.577241 -0.028409 0.492249 0.186 Uiso 1 1 calc R U . . .
C50 C 0.6139(5) -0.1956(8) 0.5304(9) 0.199(8) Uani 1 1 d . . . . .
H40 H 0.598956 -0.189689 0.483418 0.299 Uiso 1 1 calc R U . . .
H41 H 0.592337 -0.228418 0.539222 0.299 Uiso 1 1 calc R U . . .
H42 H 0.645595 -0.223197 0.548870 0.299 Uiso 1 1 calc R U . . .
C51 C 0.6309(6) 0.0112(7) 0.4101(6) 0.186(7) Uani 1 1 d . . . . .
H49 H 0.610628 0.053382 0.378358 0.279 Uiso 1 1 calc R U . . .
H50 H 0.611393 -0.038626 0.402456 0.279 Uiso 1 1 calc R U . . .
H51 H 0.658822 -0.001764 0.405471 0.279 Uiso 1 1 calc R U . . .
C52 C 0.4972(6) 0.6224(12) 0.3013(9) 0.222(7) Uiso 1 1 d . . . A 1
O4 O 0.4787(4) 0.8057(4) 0.3637(10) 0.59(2) Uiso 1 1 d D . . B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.075(5) . ?
Fe1 N8 2.104(5) . ?
Fe1 N6 2.136(5) . ?
Fe1 N1 2.144(5) . ?
Fe1 N9 2.145(5) . ?
Fe1 N4 2.156(5) . ?
N1 C7 1.345(8) . ?
N1 C1 1.390(7) . ?
N2 C7 1.343(8) . ?
N2 C6 1.394(8) . ?
N2 H1 0.8800 . ?
N3 C8 1.328(8) . ?
N3 C12 1.371(7) . ?
N4 C13 1.345(8) . ?
N4 N5 1.350(7) . ?
N5 C15 1.356(8) . ?
N5 H2 0.8800 . ?
N6 C29 1.343(9) . ?
N6 C23 1.366(9) . ?
N7 C28 1.366(10) . ?
N7 C29 1.373(9) . ?
N7 H3 0.8800 . ?
N8 C34 1.334(8) . ?
N8 C30 1.350(8) . ?
N9 N10 1.322(7) . ?
N9 C35 1.379(8) . ?
N10 C37 1.360(8) . ?
N10 H4 0.8800 . ?
C1 C2 1.391(9) . ?
C1 C6 1.400(9) . ?
C2 C3 1.395(9) . ?
C2 H5 0.9500 . ?
C3 C4 1.388(10) . ?
C3 H6 0.9500 . ?
C4 C5 1.364(9) . ?
C4 H7 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H8 0.9500 . ?
C7 C8 1.456(8) . ?
C8 C9 1.394(10) . ?
C9 C10 1.390(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.446(9) . ?
C13 C14 1.421(8) . ?
C14 C15 1.396(10) . ?
C14 H12 0.9500 . ?
C15 C16 1.439(9) . ?
C16 C21 1.386(10) . ?
C16 C17 1.410(9) . ?
C17 C18 1.355(9) . ?
C17 H13 0.9500 . ?
C18 C19 1.404(11) . ?
C18 H14 0.9500 . ?
C19 C20 1.394(9) . ?
C19 C22 1.502(9) . ?
C20 C21 1.398(9) . ?
C20 H15 0.9500 . ?
C21 H16 0.9500 . ?
C22 H43 0.9800 . ?
C22 H44 0.9800 . ?
C22 H45 0.9800 . ?
C23 C24 1.369(11) . ?
C23 C28 1.420(11) . ?
C24 C25 1.416(11) . ?
C24 H17 0.9500 . ?
C25 C26 1.382(13) . ?
C25 H18 0.9500 . ?
C26 C27 1.384(14) . ?
C26 H19 0.9500 . ?
C27 C28 1.374(11) . ?
C27 H20 0.9500 . ?
C29 C30 1.450(10) . ?
C30 C31 1.402(11) . ?
C31 C32 1.393(11) . ?
C31 H21 0.9500 . ?
C32 C33 1.353(10) . ?
C32 H22 0.9500 . ?
C33 C34 1.386(10) . ?
C33 H23 0.9500 . ?
C34 C35 1.443(9) . ?
C35 C36 1.382(9) . ?
C36 C37 1.377(9) . ?
C36 H24 0.9500 . ?
C37 C38 1.456(9) . ?
C38 C39 1.378(11) . ?
C38 C43 1.394(10) . ?
C39 C40 1.386(11) . ?
C39 H25 0.9500 . ?
C40 C41 1.418(12) . ?
C40 H26 0.9500 . ?
C41 C42 1.342(11) . ?
C41 C44 1.530(10) . ?
C42 C43 1.379(9) . ?
C42 H27 0.9500 . ?
C43 H28 0.9500 . ?
C44 H46 0.9800 . ?
C44 H47 0.9800 . ?
C44 H48 0.9800 . ?
B1 F1 1.326(10) . ?
B1 F3 1.344(9) . ?
B1 F4 1.353(10) . ?
B1 F2 1.363(10) . ?
B2 F6 1.310(10) . ?
B2 F8 1.350(9) . ?
B2 F5 1.369(11) . ?
B2 F7 1.434(11) . ?
O1 C48 1.410(10) . ?
O1 C45 1.461(10) . ?
O2 C51 1.389(11) . ?
O2 H55 0.8400 . ?
O3 C52 1.574(19) . ?
C45 C46 1.517(12) . ?
C45 C47 1.518(12) . ?
C45 H29 1.0000 . ?
C46 H30 0.9800 . ?
C46 H31 0.9800 . ?
C46 H32 0.9800 . ?
C47 H33 0.9800 . ?
C47 H34 0.9800 . ?
C47 H35 0.9800 . ?
C48 C50 1.474(14) . ?
C48 C49 1.493(12) . ?
C48 H36 1.0000 . ?
C49 H37 0.9800 . ?
C49 H38 0.9800 . ?
C49 H39 0.9800 . ?
C50 H40 0.9800 . ?
C50 H41 0.9800 . ?
C50 H42 0.9800 . ?
C51 H49 0.9800 . ?
C51 H50 0.9800 . ?
C51 H51 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
N3 Fe1 N8 174.49(18) . . ?
N3 Fe1 N6 100.2(2) . . ?
N8 Fe1 N6 76.1(2) . . ?
N3 Fe1 N1 76.3(2) . . ?
N8 Fe1 N1 99.5(2) . . ?
N6 Fe1 N1 92.00(18) . . ?
N3 Fe1 N9 108.8(2) . . ?
N8 Fe1 N9 74.9(2) . . ?
N6 Fe1 N9 150.9(3) . . ?
N1 Fe1 N9 95.03(18) . . ?
N3 Fe1 N4 75.1(2) . . ?
N8 Fe1 N4 109.0(2) . . ?
N6 Fe1 N4 92.20(18) . . ?
N1 Fe1 N4 151.4(2) . . ?
N9 Fe1 N4 94.92(17) . . ?
C7 N1 C1 105.2(6) . . ?
C7 N1 Fe1 112.8(4) . . ?
C1 N1 Fe1 142.0(5) . . ?
C7 N2 C6 107.4(6) . . ?
C7 N2 H1 126.3 . . ?
C6 N2 H1 126.3 . . ?
C8 N3 C12 119.8(6) . . ?
C8 N3 Fe1 119.6(4) . . ?
C12 N3 Fe1 120.5(5) . . ?
C13 N4 N5 105.5(5) . . ?
C13 N4 Fe1 114.8(4) . . ?
N5 N4 Fe1 138.0(4) . . ?
N4 N5 C15 113.1(6) . . ?
N4 N5 H2 123.5 . . ?
C15 N5 H2 123.5 . . ?
C29 N6 C23 105.7(6) . . ?
C29 N6 Fe1 113.2(4) . . ?
C23 N6 Fe1 141.0(6) . . ?
C28 N7 C29 106.2(7) . . ?
C28 N7 H3 126.9 . . ?
C29 N7 H3 126.9 . . ?
C34 N8 C30 120.8(6) . . ?
C34 N8 Fe1 119.9(4) . . ?
C30 N8 Fe1 119.0(5) . . ?
N10 N9 C35 104.3(5) . . ?
N10 N9 Fe1 140.3(5) . . ?
C35 N9 Fe1 115.4(4) . . ?
N9 N10 C37 114.2(6) . . ?
N9 N10 H4 122.9 . . ?
C37 N10 H4 122.9 . . ?
N1 C1 C2 130.9(7) . . ?
N1 C1 C6 109.4(6) . . ?
C2 C1 C6 119.7(6) . . ?
C1 C2 C3 116.6(7) . . ?
C1 C2 H5 121.7 . . ?
C3 C2 H5 121.7 . . ?
C4 C3 C2 122.4(7) . . ?
C4 C3 H6 118.8 . . ?
C2 C3 H6 118.8 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H7 119.2 . . ?
C3 C4 H7 119.2 . . ?
C4 C5 C6 116.4(7) . . ?
C4 C5 H8 121.8 . . ?
C6 C5 H8 121.8 . . ?
C5 C6 N2 131.2(7) . . ?
C5 C6 C1 123.3(6) . . ?
N2 C6 C1 105.6(5) . . ?
N2 C7 N1 112.5(5) . . ?
N2 C7 C8 128.6(7) . . ?
N1 C7 C8 118.9(6) . . ?
N3 C8 C9 122.1(5) . . ?
N3 C8 C7 112.2(6) . . ?
C9 C8 C7 125.7(6) . . ?
C10 C9 C8 117.9(7) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.0(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 N3 121.0(6) . . ?
C11 C12 C13 127.7(6) . . ?
N3 C12 C13 111.2(6) . . ?
N4 C13 C14 110.2(6) . . ?
N4 C13 C12 118.0(5) . . ?
C14 C13 C12 131.4(6) . . ?
C15 C14 C13 105.3(6) . . ?
C15 C14 H12 127.3 . . ?
C13 C14 H12 127.3 . . ?
N5 C15 C14 105.9(6) . . ?
N5 C15 C16 124.3(7) . . ?
C14 C15 C16 129.6(6) . . ?
C21 C16 C17 117.5(6) . . ?
C21 C16 C15 122.4(6) . . ?
C17 C16 C15 120.0(7) . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H13 119.6 . . ?
C16 C17 H13 119.6 . . ?
C17 C18 C19 122.6(7) . . ?
C17 C18 H14 118.7 . . ?
C19 C18 H14 118.7 . . ?
C20 C19 C18 116.8(6) . . ?
C20 C19 C22 121.6(7) . . ?
C18 C19 C22 121.6(6) . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H15 119.6 . . ?
C21 C20 H15 119.6 . . ?
C16 C21 C20 121.4(6) . . ?
C16 C21 H16 119.3 . . ?
C20 C21 H16 119.3 . . ?
C19 C22 H43 109.5 . . ?
C19 C22 H44 109.5 . . ?
H43 C22 H44 109.5 . . ?
C19 C22 H45 109.5 . . ?
H43 C22 H45 109.5 . . ?
H44 C22 H45 109.5 . . ?
N6 C23 C24 130.7(8) . . ?
N6 C23 C28 108.8(8) . . ?
C24 C23 C28 120.4(8) . . ?
C23 C24 C25 117.5(9) . . ?
C23 C24 H17 121.2 . . ?
C25 C24 H17 121.2 . . ?
C26 C25 C24 119.6(10) . . ?
C26 C25 H18 120.2 . . ?
C24 C25 H18 120.2 . . ?
C25 C26 C27 124.5(9) . . ?
C25 C26 H19 117.8 . . ?
C27 C26 H19 117.8 . . ?
C28 C27 C26 114.7(10) . . ?
C28 C27 H20 122.6 . . ?
C26 C27 H20 122.6 . . ?
N7 C28 C27 130.0(9) . . ?
N7 C28 C23 106.8(7) . . ?
C27 C28 C23 123.2(10) . . ?
N6 C29 N7 112.4(7) . . ?
N6 C29 C30 120.3(6) . . ?
N7 C29 C30 127.3(7) . . ?
N8 C30 C31 121.0(7) . . ?
N8 C30 C29 111.1(6) . . ?
C31 C30 C29 127.9(6) . . ?
C32 C31 C30 117.3(7) . . ?
C32 C31 H21 121.3 . . ?
C30 C31 H21 121.3 . . ?
C33 C32 C31 120.4(8) . . ?
C33 C32 H22 119.8 . . ?
C31 C32 H22 119.8 . . ?
C32 C33 C34 120.1(8) . . ?
C32 C33 H23 119.9 . . ?
C34 C33 H23 119.9 . . ?
N8 C34 C33 120.3(6) . . ?
N8 C34 C35 113.5(6) . . ?
C33 C34 C35 126.2(6) . . ?
N9 C35 C36 109.5(5) . . ?
N9 C35 C34 116.0(6) . . ?
C36 C35 C34 134.4(6) . . ?
C37 C36 C35 107.3(6) . . ?
C37 C36 H24 126.3 . . ?
C35 C36 H24 126.3 . . ?
N10 C37 C36 104.7(6) . . ?
N10 C37 C38 123.4(7) . . ?
C36 C37 C38 131.9(7) . . ?
C39 C38 C43 116.9(7) . . ?
C39 C38 C37 120.2(7) . . ?
C43 C38 C37 122.9(7) . . ?
C38 C39 C40 121.8(9) . . ?
C38 C39 H25 119.1 . . ?
C40 C39 H25 119.1 . . ?
C39 C40 C41 120.5(8) . . ?
C39 C40 H26 119.8 . . ?
C41 C40 H26 119.8 . . ?
C42 C41 C40 116.7(7) . . ?
C42 C41 C44 123.0(8) . . ?
C40 C41 C44 120.1(8) . . ?
C41 C42 C43 123.3(8) . . ?
C41 C42 H27 118.3 . . ?
C43 C42 H27 118.3 . . ?
C42 C43 C38 120.8(7) . . ?
C42 C43 H28 119.6 . . ?
C38 C43 H28 119.6 . . ?
C41 C44 H46 109.5 . . ?
C41 C44 H47 109.5 . . ?
H46 C44 H47 109.5 . . ?
C41 C44 H48 109.5 . . ?
H46 C44 H48 109.5 . . ?
H47 C44 H48 109.5 . . ?
F1 B1 F3 109.4(7) . . ?
F1 B1 F4 105.9(8) . . ?
F3 B1 F4 112.5(8) . . ?
F1 B1 F2 110.6(7) . . ?
F3 B1 F2 112.2(6) . . ?
F4 B1 F2 106.0(8) . . ?
F6 B2 F8 113.9(7) . . ?
F6 B2 F5 114.7(9) . . ?
F8 B2 F5 110.8(7) . . ?
F6 B2 F7 105.8(7) . . ?
F8 B2 F7 105.2(8) . . ?
F5 B2 F7 105.4(7) . . ?
C48 O1 C45 114.0(6) . . ?
C51 O2 H55 109.5 . . ?
O1 C45 C46 107.1(7) . . ?
O1 C45 C47 106.8(8) . . ?
C46 C45 C47 114.2(8) . . ?
O1 C45 H29 109.5 . . ?
C46 C45 H29 109.5 . . ?
C47 C45 H29 109.5 . . ?
C45 C46 H30 109.5 . . ?
C45 C46 H31 109.5 . . ?
H30 C46 H31 109.5 . . ?
C45 C46 H32 109.5 . . ?
H30 C46 H32 109.5 . . ?
H31 C46 H32 109.5 . . ?
C45 C47 H33 109.5 . . ?
C45 C47 H34 109.5 . . ?
H33 C47 H34 109.5 . . ?
C45 C47 H35 109.5 . . ?
H33 C47 H35 109.5 . . ?
H34 C47 H35 109.5 . . ?
O1 C48 C50 109.5(8) . . ?
O1 C48 C49 108.1(8) . . ?
C50 C48 C49 113.9(10) . . ?
O1 C48 H36 108.4 . . ?
C50 C48 H36 108.4 . . ?
C49 C48 H36 108.4 . . ?
C48 C49 H37 109.5 . . ?
C48 C49 H38 109.5 . . ?
H37 C49 H38 109.5 . . ?
C48 C49 H39 109.5 . . ?
H37 C49 H39 109.5 . . ?
H38 C49 H39 109.5 . . ?
C48 C50 H40 109.5 . . ?
C48 C50 H41 109.5 . . ?
H40 C50 H41 109.5 . . ?
C48 C50 H42 109.5 . . ?
H40 C50 H42 109.5 . . ?
H41 C50 H42 109.5 . . ?
O2 C51 H49 109.5 . . ?
O2 C51 H50 109.5 . . ?
H49 C51 H50 109.5 . . ?
O2 C51 H51 109.5 . . ?
H49 C51 H51 109.5 . . ?
H50 C51 H51 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
C13 N4 N5 C15 -0.6(6) . . . . ?
Fe1 N4 N5 C15 162.7(4) . . . . ?
C35 N9 N10 C37 -0.2(6) . . . . ?
Fe1 N9 N10 C37 179.3(4) . . . . ?
C7 N1 C1 C2 -177.6(6) . . . . ?
Fe1 N1 C1 C2 5.6(11) . . . . ?
C7 N1 C1 C6 -0.1(6) . . . . ?
Fe1 N1 C1 C6 -176.9(4) . . . . ?
N1 C1 C2 C3 178.4(6) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 N2 -178.9(6) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C7 N2 C6 C5 178.4(6) . . . . ?
C7 N2 C6 C1 -1.1(6) . . . . ?
N1 C1 C6 C5 -178.9(5) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
N1 C1 C6 N2 0.7(6) . . . . ?
C2 C1 C6 N2 178.6(5) . . . . ?
C6 N2 C7 N1 1.1(6) . . . . ?
C6 N2 C7 C8 -177.3(6) . . . . ?
C1 N1 C7 N2 -0.7(6) . . . . ?
Fe1 N1 C7 N2 177.2(4) . . . . ?
C1 N1 C7 C8 177.9(5) . . . . ?
Fe1 N1 C7 C8 -4.2(7) . . . . ?
C12 N3 C8 C9 -1.5(9) . . . . ?
Fe1 N3 C8 C9 -179.7(5) . . . . ?
C12 N3 C8 C7 177.1(5) . . . . ?
Fe1 N3 C8 C7 -1.1(7) . . . . ?
N2 C7 C8 N3 -178.1(5) . . . . ?
N1 C7 C8 N3 3.6(8) . . . . ?
N2 C7 C8 C9 0.5(10) . . . . ?
N1 C7 C8 C9 -177.8(6) . . . . ?
N3 C8 C9 C10 -0.7(11) . . . . ?
C7 C8 C9 C10 -179.1(7) . . . . ?
C8 C9 C10 C11 1.1(12) . . . . ?
C9 C10 C11 C12 0.6(12) . . . . ?
C10 C11 C12 N3 -2.9(11) . . . . ?
C10 C11 C12 C13 175.4(7) . . . . ?
C8 N3 C12 C11 3.3(9) . . . . ?
Fe1 N3 C12 C11 -178.5(5) . . . . ?
C8 N3 C12 C13 -175.2(5) . . . . ?
Fe1 N3 C12 C13 3.0(7) . . . . ?
N5 N4 C13 C14 0.6(6) . . . . ?
Fe1 N4 C13 C14 -167.1(4) . . . . ?
N5 N4 C13 C12 174.4(5) . . . . ?
Fe1 N4 C13 C12 6.6(6) . . . . ?
C11 C12 C13 N4 175.3(7) . . . . ?
N3 C12 C13 N4 -6.3(8) . . . . ?
C11 C12 C13 C14 -12.5(11) . . . . ?
N3 C12 C13 C14 165.9(6) . . . . ?
N4 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C14 C15 -173.1(6) . . . . ?
N4 N5 C15 C14 0.3(6) . . . . ?
N4 N5 C15 C16 -175.1(5) . . . . ?
C13 C14 C15 N5 0.1(6) . . . . ?
C13 C14 C15 C16 175.1(6) . . . . ?
N5 C15 C16 C21 12.0(9) . . . . ?
C14 C15 C16 C21 -162.2(6) . . . . ?
N5 C15 C16 C17 -171.6(6) . . . . ?
C14 C15 C16 C17 14.1(10) . . . . ?
C21 C16 C17 C18 -0.7(9) . . . . ?
C15 C16 C17 C18 -177.2(6) . . . . ?
C16 C17 C18 C19 1.4(10) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C17 C18 C19 C22 179.6(6) . . . . ?
C18 C19 C20 C21 1.5(9) . . . . ?
C22 C19 C20 C21 -179.9(6) . . . . ?
C17 C16 C21 C20 0.4(9) . . . . ?
C15 C16 C21 C20 176.9(6) . . . . ?
C19 C20 C21 C16 -0.9(9) . . . . ?
C29 N6 C23 C24 -177.9(7) . . . . ?
Fe1 N6 C23 C24 1.0(12) . . . . ?
C29 N6 C23 C28 0.4(7) . . . . ?
Fe1 N6 C23 C28 179.3(5) . . . . ?
N6 C23 C24 C25 178.1(7) . . . . ?
C28 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 C26 0.8(11) . . . . ?
C24 C25 C26 C27 -0.2(13) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?
C29 N7 C28 C27 179.7(7) . . . . ?
C29 N7 C28 C23 -0.2(7) . . . . ?
C26 C27 C28 N7 -177.8(7) . . . . ?
C26 C27 C28 C23 2.0(11) . . . . ?
N6 C23 C28 N7 -0.1(7) . . . . ?
C24 C23 C28 N7 178.4(6) . . . . ?
N6 C23 C28 C27 -180.0(6) . . . . ?
C24 C23 C28 C27 -1.5(10) . . . . ?
C23 N6 C29 N7 -0.5(7) . . . . ?
Fe1 N6 C29 N7 -179.8(4) . . . . ?
C23 N6 C29 C30 179.1(6) . . . . ?
Fe1 N6 C29 C30 -0.2(7) . . . . ?
C28 N7 C29 N6 0.4(7) . . . . ?
C28 N7 C29 C30 -179.1(6) . . . . ?
C34 N8 C30 C31 0.6(9) . . . . ?
Fe1 N8 C30 C31 -171.8(5) . . . . ?
C34 N8 C30 C29 179.2(5) . . . . ?
Fe1 N8 C30 C29 6.7(7) . . . . ?
N6 C29 C30 N8 -4.1(8) . . . . ?
N7 C29 C30 N8 175.4(6) . . . . ?
N6 C29 C30 C31 174.3(6) . . . . ?
N7 C29 C30 C31 -6.2(11) . . . . ?
N8 C30 C31 C32 0.9(10) . . . . ?
C29 C30 C31 C32 -177.4(7) . . . . ?
C30 C31 C32 C33 -3.6(12) . . . . ?
C31 C32 C33 C34 4.9(12) . . . . ?
C30 N8 C34 C33 0.5(9) . . . . ?
Fe1 N8 C34 C33 173.0(5) . . . . ?
C30 N8 C34 C35 -179.3(5) . . . . ?
Fe1 N8 C34 C35 -6.9(7) . . . . ?
C32 C33 C34 N8 -3.3(10) . . . . ?
C32 C33 C34 C35 176.5(7) . . . . ?
N10 N9 C35 C36 0.1(6) . . . . ?
Fe1 N9 C35 C36 -179.6(4) . . . . ?
N10 N9 C35 C34 177.4(5) . . . . ?
Fe1 N9 C35 C34 -2.3(6) . . . . ?
N8 C34 C35 N9 5.8(7) . . . . ?
C33 C34 C35 N9 -174.0(6) . . . . ?
N8 C34 C35 C36 -177.7(6) . . . . ?
C33 C34 C35 C36 2.4(11) . . . . ?
N9 C35 C36 C37 0.1(6) . . . . ?
C34 C35 C36 C37 -176.5(6) . . . . ?
N9 N10 C37 C36 0.3(7) . . . . ?
N9 N10 C37 C38 -178.0(5) . . . . ?
C35 C36 C37 N10 -0.2(6) . . . . ?
C35 C36 C37 C38 177.8(6) . . . . ?
N10 C37 C38 C39 -168.3(6) . . . . ?
C36 C37 C38 C39 13.9(10) . . . . ?
N10 C37 C38 C43 11.3(9) . . . . ?
C36 C37 C38 C43 -166.5(6) . . . . ?
C43 C38 C39 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 179.1(7) . . . . ?
C38 C39 C40 C41 0.1(13) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
C39 C40 C41 C44 -177.2(8) . . . . ?
C40 C41 C42 C43 0.5(11) . . . . ?
C44 C41 C42 C43 177.5(7) . . . . ?
C41 C42 C43 C38 -0.9(10) . . . . ?
C39 C38 C43 C42 0.9(9) . . . . ?
C37 C38 C43 C42 -178.7(6) . . . . ?
C48 O1 C45 C46 140.6(7) . . . . ?
C48 O1 C45 C47 -96.7(9) . . . . ?
C45 O1 C48 C50 -72.0(11) . . . . ?
C45 O1 C48 C49 163.4(8) . . . . ?

_refine_diff_density_max         1.481
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_Comp3
_database_code_depnum_ccdc_archive 'CCDC 1889875'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H50 Fe N10, 2(B F4), 2(C6 H14 O)'
_chemical_formula_sum            'C64 H78 B2 F8 Fe N10 O2'
_chemical_formula_weight         1248.83

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.389(3)
_cell_length_b                   16.551(3)
_cell_length_c                   22.333(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.772(2)
_cell_angle_gamma                90
_cell_volume                     6267.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6325
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.317
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            34769
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14330
_reflns_number_gt                8048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+87.1969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14330
_refine_ls_number_parameters     830
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.2093
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.3446
_refine_ls_wR_factor_gt          0.2993
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31934(6) 0.20641(7) 0.40876(6) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.2731(4) 0.1976(4) 0.3022(3) 0.0282(11) Uani 1 1 d . U . . .
N2 N 0.1858(4) 0.1399(5) 0.2132(3) 0.0331(12) Uani 1 1 d . U . . .
H55 H 0.146785 0.109128 0.188210 0.040 Uiso 1 1 calc R U . . .
N3 N 0.2240(4) 0.1229(4) 0.3842(3) 0.0244(11) Uani 1 1 d . U . . .
N4 N 0.3036(4) 0.1794(4) 0.5009(3) 0.0232(11) Uani 1 1 d . U . . .
N5 N 0.3285(4) 0.2022(4) 0.5643(3) 0.0256(11) Uani 1 1 d . U . . .
H53 H 0.361986 0.241835 0.581388 0.031 Uiso 1 1 calc R U . . .
N6 N 0.4087(4) 0.1142(4) 0.4191(3) 0.0212(12) Uani 1 1 d . U . . .
N7 N 0.5337(4) 0.0862(4) 0.4393(3) 0.0230(11) Uani 1 1 d . U . . .
H59 H 0.584416 0.093729 0.449174 0.028 Uiso 1 1 calc R U . . .
N8 N 0.4271(4) 0.2714(4) 0.4316(3) 0.0223(11) Uani 1 1 d . U . . .
N9 N 0.2891(4) 0.3341(4) 0.4080(3) 0.0217(14) Uani 1 1 d . . . . .
N10 N 0.2252(4) 0.3808(4) 0.3940(3) 0.0236(15) Uani 1 1 d . . . . .
H60 H 0.177501 0.361748 0.385281 0.028 Uiso 1 1 calc R U . . .
C1 C 0.2849(5) 0.2269(5) 0.2488(4) 0.0306(12) Uani 1 1 d . U . . .
C2 C 0.3400(5) 0.2814(6) 0.2449(5) 0.0345(13) Uani 1 1 d . U . . .
H2 H 0.376552 0.307195 0.282581 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3396(6) 0.2968(6) 0.1841(5) 0.0394(14) Uani 1 1 d . U . . .
H3 H 0.377013 0.333614 0.179977 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2854(6) 0.2596(6) 0.1281(5) 0.0403(15) Uani 1 1 d . U . . .
H4 H 0.287450 0.271309 0.087156 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2302(6) 0.2072(6) 0.1312(4) 0.0383(14) Uani 1 1 d . U . . .
H5 H 0.193004 0.182664 0.093175 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2303(5) 0.1908(6) 0.1927(4) 0.0343(12) Uani 1 1 d . U . . .
C7 C 0.2127(5) 0.1454(5) 0.2790(4) 0.0283(11) Uani 1 1 d . U . . .
C8 C 0.1866(5) 0.0997(5) 0.3217(4) 0.0277(11) Uani 1 1 d . U . . .
C9 C 0.1299(5) 0.0397(6) 0.3050(5) 0.0323(14) Uani 1 1 d . U . . .
H56 H 0.101838 0.025255 0.260862 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1150(5) 0.0013(6) 0.3535(4) 0.0330(14) Uani 1 1 d . U . . .
H57 H 0.077018 -0.040828 0.342684 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1544(5) 0.0230(5) 0.4179(4) 0.0297(13) Uani 1 1 d . U . . .
H58 H 0.144469 -0.003474 0.451684 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2091(4) 0.0854(5) 0.4309(4) 0.0257(12) Uani 1 1 d . U . . .
C13 C 0.2530(5) 0.1185(5) 0.4965(4) 0.0257(12) Uani 1 1 d . U . . .
C14 C 0.2476(5) 0.1021(5) 0.5549(4) 0.0279(13) Uani 1 1 d . U . . .
H54 H 0.216792 0.061245 0.563683 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2961(5) 0.1571(5) 0.5980(4) 0.0266(13) Uani 1 1 d . U . . .
C16 C 0.3069(5) 0.1724(6) 0.6666(4) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.3366(5) 0.1098(6) 0.7124(4) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.3374(6) 0.1190(7) 0.7745(5) 0.042(2) Uani 1 1 d . . . . .
C19 C 0.3102(5) 0.1913(7) 0.7920(4) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.2819(5) 0.2543(6) 0.7461(5) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.2782(6) 0.2440(6) 0.6833(4) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.3708(7) 0.0344(6) 0.6963(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.424234 0.025978 0.728849 0.075 Uiso 1 1 calc R U . . .
H22A H 0.372874 0.040121 0.653280 0.075 Uiso 1 1 calc R U . . .
H22B H 0.337674 -0.011957 0.696202 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3696(8) 0.0509(8) 0.8236(6) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.348654 -0.000865 0.802683 0.095 Uiso 1 1 calc R U . . .
H23A H 0.353445 0.059479 0.860084 0.095 Uiso 1 1 calc R U . . .
H23B H 0.427258 0.050262 0.839476 0.095 Uiso 1 1 calc R U . . .
C24 C 0.3100(7) 0.2036(8) 0.8589(5) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.257093 0.219706 0.855107 0.084 Uiso 1 1 calc R U . . .
H24A H 0.347872 0.245961 0.881565 0.084 Uiso 1 1 calc R U . . .
H24B H 0.324855 0.153029 0.883515 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2537(7) 0.3318(7) 0.7657(5) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.255576 0.375549 0.736738 0.082 Uiso 1 1 calc R U . . .
H25A H 0.287885 0.345243 0.810509 0.082 Uiso 1 1 calc R U . . .
H25B H 0.199405 0.324839 0.762469 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2421(7) 0.3090(6) 0.6325(5) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.193290 0.328683 0.635349 0.083 Uiso 1 1 calc R U . . .
H26A H 0.230425 0.286481 0.589203 0.083 Uiso 1 1 calc R U . . .
H26B H 0.279411 0.353924 0.640220 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4156(4) 0.0312(5) 0.4129(4) 0.0198(16) Uani 1 1 d . . . . .
C28 C 0.3597(5) -0.0305(5) 0.3974(4) 0.0266(15) Uani 1 1 d . U . . .
H28 H 0.306135 -0.019821 0.389915 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3856(5) -0.1075(5) 0.3935(4) 0.0287(14) Uani 1 1 d . U . . .
H29 H 0.348538 -0.150564 0.381986 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4640(5) -0.1244(5) 0.4059(4) 0.0287(13) Uani 1 1 d . U . . .
H30 H 0.479029 -0.178691 0.402794 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5207(5) -0.0647(5) 0.4226(4) 0.0266(13) Uani 1 1 d . U . . .
H31 H 0.574472 -0.076318 0.431623 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4945(5) 0.0136(5) 0.4255(4) 0.0260(13) Uani 1 1 d . U . . .
C33 C 0.4799(4) 0.1437(5) 0.4349(4) 0.0216(11) Uani 1 1 d . U . . .
C34 C 0.4937(4) 0.2306(5) 0.4423(4) 0.0229(11) Uani 1 1 d . U . . .
C35 C 0.5649(5) 0.2703(5) 0.4560(4) 0.0285(13) Uani 1 1 d . U . . .
H35 H 0.612221 0.240973 0.464064 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5648(5) 0.3538(6) 0.4576(4) 0.0317(14) Uani 1 1 d . U . . .
H36 H 0.612669 0.382574 0.466989 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4957(5) 0.3959(6) 0.4457(4) 0.0299(14) Uani 1 1 d . U . . .
H37 H 0.495370 0.453269 0.446382 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4271(5) 0.3524(5) 0.4328(4) 0.0270(13) Uani 1 1 d . U . . .
C39 C 0.3487(5) 0.3866(5) 0.4181(4) 0.0233(17) Uani 1 1 d . . . . .
C40 C 0.3217(5) 0.4664(5) 0.4104(4) 0.0275(18) Uani 1 1 d . . . . .
H40 H 0.352130 0.514171 0.415097 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2419(5) 0.4612(5) 0.3947(4) 0.0223(17) Uani 1 1 d . . . . .
C42 C 0.1779(5) 0.5220(5) 0.3783(4) 0.0245(13) Uani 1 1 d . U . . .
C43 C 0.1629(5) 0.5616(5) 0.4267(4) 0.0250(13) Uani 1 1 d . U . . .
C44 C 0.0993(5) 0.6145(5) 0.4108(4) 0.0273(13) Uani 1 1 d . U . . .
C45 C 0.0523(5) 0.6282(5) 0.3447(4) 0.0300(13) Uani 1 1 d . U . . .
C46 C 0.0713(5) 0.5938(5) 0.2964(4) 0.0281(13) Uani 1 1 d . U . . .
C47 C 0.1342(5) 0.5393(5) 0.3122(4) 0.0261(13) Uani 1 1 d . U . . .
C48 C 0.2143(5) 0.5477(6) 0.4983(4) 0.036(2) Uani 1 1 d . . . . .
H48 H 0.256118 0.509073 0.501927 0.054 Uiso 1 1 calc R U . . .
H48A H 0.181757 0.526184 0.520498 0.054 Uiso 1 1 calc R U . . .
H48B H 0.237865 0.599077 0.518329 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0827(6) 0.6578(7) 0.4633(5) 0.047(3) Uani 1 1 d . . . . .
H49 H 0.075483 0.618233 0.493110 0.070 Uiso 1 1 calc R U . . .
H49A H 0.034651 0.690238 0.443678 0.070 Uiso 1 1 calc R U . . .
H49B H 0.127149 0.693323 0.487230 0.070 Uiso 1 1 calc R U . . .
C50 C -0.0194(6) 0.6835(7) 0.3269(6) 0.054(3) Uani 1 1 d . . . . .
H50 H -0.001834 0.739821 0.335303 0.081 Uiso 1 1 calc R U . . .
H50A H -0.049583 0.669386 0.353189 0.081 Uiso 1 1 calc R U . . .
H50B H -0.052781 0.676932 0.280770 0.081 Uiso 1 1 calc R U . . .
C51 C 0.0263(6) 0.6150(6) 0.2249(4) 0.041(2) Uani 1 1 d . . . . .
H51 H -0.019535 0.579330 0.206324 0.061 Uiso 1 1 calc R U . . .
H51A H 0.061069 0.607833 0.201296 0.061 Uiso 1 1 calc R U . . .
H51B H 0.008636 0.671271 0.221190 0.061 Uiso 1 1 calc R U . . .
C52 C 0.1548(5) 0.5018(6) 0.2596(4) 0.033(2) Uani 1 1 d . . . . .
H52 H 0.108456 0.474060 0.228553 0.049 Uiso 1 1 calc R U . . .
H52A H 0.197649 0.462720 0.278856 0.049 Uiso 1 1 calc R U . . .
H52B H 0.171816 0.543984 0.237108 0.049 Uiso 1 1 calc R U . . .
B1 B -0.0234(7) 0.1102(7) 0.1113(6) 0.045(3) Uani 1 1 d . . . . .
B2 B 0.7309(7) 0.1381(8) 0.4440(6) 0.0442(15) Uani 1 1 d . U . . .
F1 F 0.0460(5) 0.0948(9) 0.1093(7) 0.067(6) Uani 0.69(3) 1 d . . P A 1
F2 F -0.0191(12) 0.0988(11) 0.1753(5) 0.088(6) Uani 0.69(3) 1 d . . P A 1
F3 F -0.0787(4) 0.0605(4) 0.0686(3) 0.065(2) Uani 1 1 d . . . . .
F4 F -0.0509(15) 0.1833(14) 0.1132(14) 0.108(10) Uani 0.69(3) 1 d . . P A -1
F5 F 0.6720(4) 0.1494(4) 0.3819(3) 0.0637(17) Uani 1 1 d . U . . .
F6 F 0.7502(4) 0.2143(4) 0.4700(3) 0.0550(15) Uani 1 1 d . U . . .
F7 F 0.7919(4) 0.0977(4) 0.4401(4) 0.0639(17) Uani 1 1 d . U . . .
F8 F 0.6966(3) 0.0949(4) 0.4802(3) 0.0452(13) Uani 1 1 d . U . . .
O1 O 0.0806(4) 0.3039(5) 0.3703(4) 0.054(2) Uani 1 1 d . . . . .
O2 O -0.0599(5) -0.0756(7) 0.3029(4) 0.079(3) Uani 1 1 d . . . . .
C53 C 0.0474(7) 0.3089(7) 0.4196(6) 0.055(3) Uani 1 1 d . . . . .
H85 H -0.011336 0.312852 0.398168 0.066 Uiso 1 1 calc R U . . .
C54 C 0.0798(8) 0.3849(8) 0.4586(7) 0.073(4) Uani 1 1 d . . . . .
H61 H 0.137562 0.382554 0.477385 0.109 Uiso 1 1 calc R U . . .
H62 H 0.060262 0.389118 0.493578 0.109 Uiso 1 1 calc R U . . .
H63 H 0.062573 0.432119 0.430155 0.109 Uiso 1 1 calc R U . . .
C55 C 0.0696(9) 0.2337(9) 0.4624(7) 0.084(5) Uani 1 1 d . . . . .
H64 H 0.047906 0.185704 0.435704 0.126 Uiso 1 1 calc R U . . .
H65 H 0.048039 0.237849 0.496092 0.126 Uiso 1 1 calc R U . . .
H66 H 0.127177 0.229138 0.482802 0.126 Uiso 1 1 calc R U . . .
C56 C 0.0234(7) 0.2857(8) 0.3062(6) 0.057(3) Uani 1 1 d . . . . .
H86 H -0.019721 0.326802 0.294723 0.069 Uiso 1 1 calc R U . . .
C57 C 0.0656(7) 0.2960(8) 0.2602(6) 0.062(3) Uani 1 1 d . . . . .
H67 H 0.082130 0.352430 0.260927 0.092 Uiso 1 1 calc R U . . .
H68 H 0.029927 0.281429 0.216087 0.092 Uiso 1 1 calc R U . . .
H69 H 0.112134 0.260879 0.274029 0.092 Uiso 1 1 calc R U . . .
C58 C -0.0131(7) 0.2033(7) 0.3003(7) 0.068(4) Uani 1 1 d . . . . .
H70 H 0.028577 0.162445 0.316376 0.102 Uiso 1 1 calc R U . . .
H71 H -0.046050 0.192296 0.254705 0.102 Uiso 1 1 calc R U . . .
H72 H -0.045767 0.201305 0.326143 0.102 Uiso 1 1 calc R U . . .
C59 C -0.0983(7) -0.0627(8) 0.3466(7) 0.066(4) Uani 1 1 d . . . . .
H87 H -0.156680 -0.062914 0.321801 0.079 Uiso 1 1 calc R U . . .
C60 C -0.0738(8) 0.0165(8) 0.3809(8) 0.080(4) Uani 1 1 d . . . . .
H73 H -0.017565 0.014630 0.409009 0.120 Uiso 1 1 calc R U . . .
H74 H -0.104627 0.026950 0.407383 0.120 Uiso 1 1 calc R U . . .
H75 H -0.083064 0.059814 0.348881 0.120 Uiso 1 1 calc R U . . .
C61 C -0.0764(13) -0.1297(10) 0.3936(10) 0.132(9) Uani 1 1 d . . . . .
H76 H -0.095326 -0.180782 0.370717 0.197 Uiso 1 1 calc R U . . .
H77 H -0.100317 -0.121167 0.425417 0.197 Uiso 1 1 calc R U . . .
H78 H -0.018847 -0.131681 0.416051 0.197 Uiso 1 1 calc R U . . .
C62 C -0.1095(7) -0.0996(9) 0.2387(6) 0.067(4) Uani 1 1 d . . . . .
H88 H -0.145543 -0.143605 0.241024 0.081 Uiso 1 1 calc R U . . .
C63 C -0.0568(8) -0.1314(9) 0.2081(6) 0.075(4) Uani 1 1 d . . . . .
H79 H -0.025243 -0.087090 0.201580 0.112 Uiso 1 1 calc R U . . .
H80 H -0.088535 -0.155797 0.166137 0.112 Uiso 1 1 calc R U . . .
H81 H -0.021621 -0.172294 0.236500 0.112 Uiso 1 1 calc R U . . .
C64 C -0.1581(10) -0.0297(11) 0.2003(9) 0.117(7) Uani 1 1 d . . . . .
H82 H -0.193434 -0.010754 0.220787 0.176 Uiso 1 1 calc R U . . .
H83 H -0.189384 -0.047383 0.155830 0.176 Uiso 1 1 calc R U . . .
H84 H -0.123013 0.014408 0.199314 0.176 Uiso 1 1 calc R U . . .
F9 F 0.0338(16) 0.154(2) 0.0876(11) 0.066(12) Uani 0.31(3) 1 d . . P A -1
F10 F 0.0225(16) 0.0728(13) 0.1618(13) 0.052(11) Uani 0.31(3) 1 d . . P A -1
F11 F -0.052(2) 0.187(2) 0.0873(18) 0.038(8) Uani 0.31(3) 1 d . . P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.131(7) . ?
Fe1 N8 2.136(6) . ?
Fe1 N9 2.184(7) . ?
Fe1 N6 2.189(6) . ?
Fe1 N1 2.199(7) . ?
Fe1 N4 2.230(7) . ?
N1 C7 1.342(11) . ?
N1 C1 1.382(11) . ?
N2 C7 1.360(11) . ?
N2 C6 1.370(12) . ?
N2 H55 0.8800 . ?
N3 C12 1.331(10) . ?
N3 C8 1.351(10) . ?
N4 C13 1.351(10) . ?
N4 N5 1.362(9) . ?
N5 C15 1.352(10) . ?
N5 H53 0.8800 . ?
N6 C33 1.312(10) . ?
N6 C27 1.390(10) . ?
N7 C33 1.349(10) . ?
N7 C32 1.374(11) . ?
N7 H59 0.8800 . ?
N8 C34 1.336(10) . ?
N8 C38 1.342(11) . ?
N9 N10 1.339(9) . ?
N9 C39 1.347(10) . ?
N10 C41 1.364(10) . ?
N10 H60 0.8800 . ?
C1 C2 1.384(13) . ?
C1 C6 1.400(12) . ?
C2 C3 1.379(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(13) . ?
C5 H5 0.9500 . ?
C7 C8 1.437(12) . ?
C8 C9 1.384(12) . ?
C9 C10 1.370(13) . ?
C9 H56 0.9500 . ?
C10 C11 1.384(12) . ?
C10 H57 0.9500 . ?
C11 C12 1.391(11) . ?
C11 H58 0.9500 . ?
C12 C13 1.477(12) . ?
C13 C14 1.373(12) . ?
C14 C15 1.373(12) . ?
C14 H54 0.9500 . ?
C15 C16 1.488(12) . ?
C16 C21 1.406(13) . ?
C16 C17 1.408(13) . ?
C17 C18 1.390(13) . ?
C17 C22 1.502(13) . ?
C18 C19 1.409(14) . ?
C18 C23 1.523(15) . ?
C19 C20 1.412(14) . ?
C19 C24 1.510(13) . ?
C20 C21 1.387(13) . ?
C20 C25 1.510(14) . ?
C21 C26 1.517(13) . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.394(11) . ?
C27 C32 1.398(11) . ?
C28 C29 1.375(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(12) . ?
C31 H31 0.9500 . ?
C33 C34 1.457(12) . ?
C34 C35 1.390(11) . ?
C35 C36 1.384(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.462(11) . ?
C39 C40 1.399(11) . ?
C40 C41 1.373(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.484(11) . ?
C42 C43 1.381(11) . ?
C42 C47 1.410(11) . ?
C43 C44 1.392(11) . ?
C43 C48 1.526(12) . ?
C44 C45 1.410(12) . ?
C44 C49 1.503(12) . ?
C45 C46 1.377(12) . ?
C45 C50 1.527(12) . ?
C46 C47 1.401(11) . ?
C46 C51 1.528(12) . ?
C47 C52 1.501(12) . ?
C48 H48 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
B1 F10 1.28(2) . ?
B1 F4 1.32(3) . ?
B1 F1 1.319(16) . ?
B1 F3 1.369(13) . ?
B1 F11 1.40(4) . ?
B1 F2 1.413(18) . ?
B1 F9 1.53(3) . ?
B2 F7 1.337(13) . ?
B2 F6 1.377(14) . ?
B2 F8 1.398(13) . ?
B2 F5 1.403(14) . ?
F1 F9 1.08(3) . ?
F1 F10 1.44(3) . ?
F2 F10 1.02(3) . ?
F4 F11 0.58(5) . ?
O1 C56 1.443(13) . ?
O1 C53 1.454(13) . ?
O2 C59 1.424(14) . ?
O2 C62 1.426(14) . ?
C53 C54 1.515(17) . ?
C53 C55 1.524(16) . ?
C53 H85 1.0000 . ?
C54 H61 0.9800 . ?
C54 H62 0.9800 . ?
C54 H63 0.9800 . ?
C55 H64 0.9800 . ?
C55 H65 0.9800 . ?
C55 H66 0.9800 . ?
C56 C58 1.503(16) . ?
C56 C57 1.518(16) . ?
C56 H86 1.0000 . ?
C57 H67 0.9800 . ?
C57 H68 0.9800 . ?
C57 H69 0.9800 . ?
C58 H70 0.9800 . ?
C58 H71 0.9800 . ?
C58 H72 0.9800 . ?
C59 C61 1.47(2) . ?
C59 C60 1.498(18) . ?
C59 H87 1.0000 . ?
C60 H73 0.9800 . ?
C60 H74 0.9800 . ?
C60 H75 0.9800 . ?
C61 H76 0.9800 . ?
C61 H77 0.9800 . ?
C61 H78 0.9800 . ?
C62 C63 1.482(18) . ?
C62 C64 1.51(2) . ?
C62 H88 1.0000 . ?
C63 H79 0.9800 . ?
C63 H80 0.9800 . ?
C63 H81 0.9800 . ?
C64 H82 0.9800 . ?
C64 H83 0.9800 . ?
C64 H84 0.9800 . ?
F9 F11 1.66(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N8 169.4(3) . . ?
N3 Fe1 N9 116.4(2) . . ?
N8 Fe1 N9 74.0(2) . . ?
N3 Fe1 N6 94.8(2) . . ?
N8 Fe1 N6 74.7(2) . . ?
N9 Fe1 N6 148.7(2) . . ?
N3 Fe1 N1 75.1(3) . . ?
N8 Fe1 N1 103.1(3) . . ?
N9 Fe1 N1 93.7(3) . . ?
N6 Fe1 N1 91.6(2) . . ?
N3 Fe1 N4 73.8(3) . . ?
N8 Fe1 N4 108.7(2) . . ?
N9 Fe1 N4 94.5(3) . . ?
N6 Fe1 N4 97.1(2) . . ?
N1 Fe1 N4 148.2(3) . . ?
C7 N1 C1 106.0(7) . . ?
C7 N1 Fe1 112.2(6) . . ?
C1 N1 Fe1 141.9(6) . . ?
C7 N2 C6 107.7(8) . . ?
C7 N2 H55 126.1 . . ?
C6 N2 H55 126.1 . . ?
C12 N3 C8 120.0(7) . . ?
C12 N3 Fe1 120.0(5) . . ?
C8 N3 Fe1 119.3(6) . . ?
C13 N4 N5 103.1(6) . . ?
C13 N4 Fe1 114.5(5) . . ?
N5 N4 Fe1 142.4(5) . . ?
C15 N5 N4 112.6(7) . . ?
C15 N5 H53 123.7 . . ?
N4 N5 H53 123.7 . . ?
C33 N6 C27 106.0(6) . . ?
C33 N6 Fe1 113.5(5) . . ?
C27 N6 Fe1 140.4(5) . . ?
C33 N7 C32 107.1(7) . . ?
C33 N7 H59 126.4 . . ?
C32 N7 H59 126.4 . . ?
C34 N8 C38 120.6(7) . . ?
C34 N8 Fe1 119.3(5) . . ?
C38 N8 Fe1 120.1(5) . . ?
N10 N9 C39 104.6(6) . . ?
N10 N9 Fe1 139.3(5) . . ?
C39 N9 Fe1 115.7(5) . . ?
N9 N10 C41 112.7(6) . . ?
N9 N10 H60 123.6 . . ?
C41 N10 H60 123.6 . . ?
N1 C1 C2 130.3(8) . . ?
N1 C1 C6 108.9(8) . . ?
C2 C1 C6 120.8(8) . . ?
C3 C2 C1 117.1(9) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121.9(10) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.5(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.1(9) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
N2 C6 C1 106.2(8) . . ?
N2 C6 C5 132.2(9) . . ?
C1 C6 C5 121.5(9) . . ?
N1 C7 N2 111.2(8) . . ?
N1 C7 C8 121.3(8) . . ?
N2 C7 C8 127.4(8) . . ?
N3 C8 C9 120.7(8) . . ?
N3 C8 C7 111.7(7) . . ?
C9 C8 C7 127.6(8) . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 H56 120.6 . . ?
C8 C9 H56 120.6 . . ?
C9 C10 C11 121.1(9) . . ?
C9 C10 H57 119.5 . . ?
C11 C10 H57 119.5 . . ?
C10 C11 C12 117.1(9) . . ?
C10 C11 H58 121.5 . . ?
C12 C11 H58 121.5 . . ?
N3 C12 C11 122.3(8) . . ?
N3 C12 C13 113.9(7) . . ?
C11 C12 C13 123.8(8) . . ?
N4 C13 C14 112.3(8) . . ?
N4 C13 C12 116.4(7) . . ?
C14 C13 C12 131.0(8) . . ?
C15 C14 C13 105.6(8) . . ?
C15 C14 H54 127.2 . . ?
C13 C14 H54 127.2 . . ?
N5 C15 C14 106.3(7) . . ?
N5 C15 C16 124.6(8) . . ?
C14 C15 C16 128.8(8) . . ?
C21 C16 C17 120.5(8) . . ?
C21 C16 C15 120.2(8) . . ?
C17 C16 C15 118.8(8) . . ?
C18 C17 C16 119.7(9) . . ?
C18 C17 C22 119.1(9) . . ?
C16 C17 C22 121.2(8) . . ?
C17 C18 C19 120.1(9) . . ?
C17 C18 C23 119.2(10) . . ?
C19 C18 C23 120.7(9) . . ?
C18 C19 C20 119.8(9) . . ?
C18 C19 C24 121.7(10) . . ?
C20 C19 C24 118.5(9) . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 C25 120.6(9) . . ?
C19 C20 C25 119.2(9) . . ?
C20 C21 C16 119.7(9) . . ?
C20 C21 C26 120.3(9) . . ?
C16 C21 C26 120.0(8) . . ?
C17 C22 H22 109.5 . . ?
C17 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C23 H23 109.5 . . ?
C18 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C24 H24 109.5 . . ?
C19 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C25 H25 109.5 . . ?
C20 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C26 H26 109.5 . . ?
C21 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C27 C28 131.5(7) . . ?
N6 C27 C32 108.2(7) . . ?
C28 C27 C32 120.3(8) . . ?
C29 C28 C27 117.1(8) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C28 C29 C30 122.2(8) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 121.8(8) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 116.2(8) . . ?
C30 C31 H31 121.9 . . ?
C32 C31 H31 121.9 . . ?
N7 C32 C31 131.5(8) . . ?
N7 C32 C27 106.1(7) . . ?
C31 C32 C27 122.4(8) . . ?
N6 C33 N7 112.5(7) . . ?
N6 C33 C34 120.6(7) . . ?
N7 C33 C34 126.7(7) . . ?
N8 C34 C35 121.4(8) . . ?
N8 C34 C33 111.8(7) . . ?
C35 C34 C33 126.8(7) . . ?
C36 C35 C34 117.9(8) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C37 C36 C35 120.6(8) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 118.4(8) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
N8 C38 C37 121.2(8) . . ?
N8 C38 C39 112.9(7) . . ?
C37 C38 C39 125.9(8) . . ?
N9 C39 C40 111.1(7) . . ?
N9 C39 C38 117.1(7) . . ?
C40 C39 C38 131.7(8) . . ?
C41 C40 C39 105.4(7) . . ?
C41 C40 H40 127.3 . . ?
C39 C40 H40 127.3 . . ?
N10 C41 C40 106.2(7) . . ?
N10 C41 C42 120.3(7) . . ?
C40 C41 C42 133.5(8) . . ?
C43 C42 C47 121.3(8) . . ?
C43 C42 C41 120.6(7) . . ?
C47 C42 C41 118.1(7) . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 C48 121.3(7) . . ?
C44 C43 C48 118.7(8) . . ?
C43 C44 C45 118.8(8) . . ?
C43 C44 C49 120.3(8) . . ?
C45 C44 C49 120.9(8) . . ?
C46 C45 C44 121.0(8) . . ?
C46 C45 C50 119.9(8) . . ?
C44 C45 C50 119.1(8) . . ?
C45 C46 C47 120.2(8) . . ?
C45 C46 C51 121.7(8) . . ?
C47 C46 C51 118.0(8) . . ?
C46 C47 C42 118.3(8) . . ?
C46 C47 C52 120.3(8) . . ?
C42 C47 C52 121.4(7) . . ?
C43 C48 H48 109.5 . . ?
C43 C48 H48A 109.5 . . ?
H48 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C49 H49 109.5 . . ?
C44 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C50 H50 109.5 . . ?
C45 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C51 H51 109.5 . . ?
C46 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C52 H52 109.5 . . ?
C47 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
F10 B1 F4 123(2) . . ?
F10 B1 F1 67.6(16) . . ?
F4 B1 F1 124.6(19) . . ?
F10 B1 F3 112.5(13) . . ?
F4 B1 F3 112.5(13) . . ?
F1 B1 F3 109.2(10) . . ?
F10 B1 F11 143(2) . . ?
F4 B1 F11 24(2) . . ?
F1 B1 F11 112.4(17) . . ?
F3 B1 F11 102.4(17) . . ?
F10 B1 F2 44.2(13) . . ?
F4 B1 F2 88(2) . . ?
F1 B1 F2 109.4(12) . . ?
F3 B1 F2 111.1(12) . . ?
F11 B1 F2 112(2) . . ?
F10 B1 F9 103.2(17) . . ?
F4 B1 F9 84(3) . . ?
F1 B1 F9 43.8(13) . . ?
F3 B1 F9 118.0(13) . . ?
F11 B1 F9 69(2) . . ?
F2 B1 F9 129.6(13) . . ?
F7 B2 F6 113.5(9) . . ?
F7 B2 F8 111.1(10) . . ?
F6 B2 F8 109.0(9) . . ?
F7 B2 F5 110.4(10) . . ?
F6 B2 F5 105.6(10) . . ?
F8 B2 F5 106.9(9) . . ?
F9 F1 B1 78.6(15) . . ?
F9 F1 F10 121.3(18) . . ?
B1 F1 F10 54.8(11) . . ?
F10 F2 B1 60.8(14) . . ?
F11 F4 B1 86(7) . . ?
C56 O1 C53 113.9(8) . . ?
C59 O2 C62 115.9(9) . . ?
O1 C53 C54 107.2(9) . . ?
O1 C53 C55 109.8(10) . . ?
C54 C53 C55 111.6(11) . . ?
O1 C53 H85 109.4 . . ?
C54 C53 H85 109.4 . . ?
C55 C53 H85 109.4 . . ?
C53 C54 H61 109.5 . . ?
C53 C54 H62 109.5 . . ?
H61 C54 H62 109.5 . . ?
C53 C54 H63 109.5 . . ?
H61 C54 H63 109.5 . . ?
H62 C54 H63 109.5 . . ?
C53 C55 H64 109.5 . . ?
C53 C55 H65 109.5 . . ?
H64 C55 H65 109.5 . . ?
C53 C55 H66 109.5 . . ?
H64 C55 H66 109.5 . . ?
H65 C55 H66 109.5 . . ?
O1 C56 C58 113.9(10) . . ?
O1 C56 C57 106.3(9) . . ?
C58 C56 C57 111.9(11) . . ?
O1 C56 H86 108.2 . . ?
C58 C56 H86 108.2 . . ?
C57 C56 H86 108.2 . . ?
C56 C57 H67 109.5 . . ?
C56 C57 H68 109.5 . . ?
H67 C57 H68 109.5 . . ?
C56 C57 H69 109.5 . . ?
H67 C57 H69 109.5 . . ?
H68 C57 H69 109.5 . . ?
C56 C58 H70 109.5 . . ?
C56 C58 H71 109.5 . . ?
H70 C58 H71 109.5 . . ?
C56 C58 H72 109.5 . . ?
H70 C58 H72 109.5 . . ?
H71 C58 H72 109.5 . . ?
O2 C59 C61 107.8(12) . . ?
O2 C59 C60 110.5(10) . . ?
C61 C59 C60 110.4(14) . . ?
O2 C59 H87 109.4 . . ?
C61 C59 H87 109.4 . . ?
C60 C59 H87 109.4 . . ?
C59 C60 H73 109.5 . . ?
C59 C60 H74 109.5 . . ?
H73 C60 H74 109.5 . . ?
C59 C60 H75 109.5 . . ?
H73 C60 H75 109.5 . . ?
H74 C60 H75 109.5 . . ?
C59 C61 H76 109.5 . . ?
C59 C61 H77 109.5 . . ?
H76 C61 H77 109.5 . . ?
C59 C61 H78 109.5 . . ?
H76 C61 H78 109.5 . . ?
H77 C61 H78 109.5 . . ?
O2 C62 C63 106.5(10) . . ?
O2 C62 C64 111.5(13) . . ?
C63 C62 C64 111.1(13) . . ?
O2 C62 H88 109.2 . . ?
C63 C62 H88 109.2 . . ?
C64 C62 H88 109.2 . . ?
C62 C63 H79 109.5 . . ?
C62 C63 H80 109.5 . . ?
H79 C63 H80 109.5 . . ?
C62 C63 H81 109.5 . . ?
H79 C63 H81 109.5 . . ?
H80 C63 H81 109.5 . . ?
C62 C64 H82 109.5 . . ?
C62 C64 H83 109.5 . . ?
H82 C64 H83 109.5 . . ?
C62 C64 H84 109.5 . . ?
H82 C64 H84 109.5 . . ?
H83 C64 H84 109.5 . . ?
F1 F9 B1 57.6(13) . . ?
F1 F9 F11 109(2) . . ?
B1 F9 F11 51.9(15) . . ?
F2 F10 B1 75.0(17) . . ?
F2 F10 F1 129(2) . . ?
B1 F10 F1 57.6(13) . . ?
F4 F11 B1 70(6) . . ?
F4 F11 F9 108(7) . . ?
B1 F11 F9 59(2) . . ?

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
C13 N4 N5 C15 0.9(9) . . . . ?
Fe1 N4 N5 C15 -177.8(6) . . . . ?
C39 N9 N10 C41 0.1(9) . . . . ?
Fe1 N9 N10 C41 -171.8(6) . . . . ?
C7 N1 C1 C2 -179.1(9) . . . . ?
Fe1 N1 C1 C2 -0.1(16) . . . . ?
C7 N1 C1 C6 -0.3(9) . . . . ?
Fe1 N1 C1 C6 178.7(7) . . . . ?
N1 C1 C2 C3 177.3(9) . . . . ?
C6 C1 C2 C3 -1.4(13) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 0.7(15) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C7 N2 C6 C1 0.1(9) . . . . ?
C7 N2 C6 C5 177.7(10) . . . . ?
N1 C1 C6 N2 0.1(10) . . . . ?
C2 C1 C6 N2 179.1(8) . . . . ?
N1 C1 C6 C5 -177.8(8) . . . . ?
C2 C1 C6 C5 1.1(13) . . . . ?
C4 C5 C6 N2 -177.3(9) . . . . ?
C4 C5 C6 C1 0.1(13) . . . . ?
C1 N1 C7 N2 0.3(9) . . . . ?
Fe1 N1 C7 N2 -179.0(5) . . . . ?
C1 N1 C7 C8 176.7(8) . . . . ?
Fe1 N1 C7 C8 -2.7(10) . . . . ?
C6 N2 C7 N1 -0.2(10) . . . . ?
C6 N2 C7 C8 -176.3(8) . . . . ?
C12 N3 C8 C9 3.2(12) . . . . ?
Fe1 N3 C8 C9 173.4(6) . . . . ?
C12 N3 C8 C7 -177.9(7) . . . . ?
Fe1 N3 C8 C7 -7.6(9) . . . . ?
N1 C7 C8 N3 6.7(11) . . . . ?
N2 C7 C8 N3 -177.6(8) . . . . ?
N1 C7 C8 C9 -174.4(8) . . . . ?
N2 C7 C8 C9 1.3(14) . . . . ?
N3 C8 C9 C10 -3.1(13) . . . . ?
C7 C8 C9 C10 178.1(8) . . . . ?
C8 C9 C10 C11 1.4(13) . . . . ?
C9 C10 C11 C12 0.3(13) . . . . ?
C8 N3 C12 C11 -1.4(12) . . . . ?
Fe1 N3 C12 C11 -171.6(6) . . . . ?
C8 N3 C12 C13 -178.7(7) . . . . ?
Fe1 N3 C12 C13 11.0(9) . . . . ?
C10 C11 C12 N3 -0.3(12) . . . . ?
C10 C11 C12 C13 176.8(8) . . . . ?
N5 N4 C13 C14 -1.5(9) . . . . ?
Fe1 N4 C13 C14 177.6(6) . . . . ?
N5 N4 C13 C12 174.1(7) . . . . ?
Fe1 N4 C13 C12 -6.7(9) . . . . ?
N3 C12 C13 N4 -2.3(11) . . . . ?
C11 C12 C13 N4 -179.6(8) . . . . ?
N3 C12 C13 C14 172.4(9) . . . . ?
C11 C12 C13 C14 -4.9(15) . . . . ?
N4 C13 C14 C15 1.5(10) . . . . ?
C12 C13 C14 C15 -173.3(9) . . . . ?
N4 N5 C15 C14 0.0(9) . . . . ?
N4 N5 C15 C16 -174.6(7) . . . . ?
C13 C14 C15 N5 -0.9(9) . . . . ?
C13 C14 C15 C16 173.4(8) . . . . ?
N5 C15 C16 C21 64.1(12) . . . . ?
C14 C15 C16 C21 -109.2(11) . . . . ?
N5 C15 C16 C17 -124.3(10) . . . . ?
C14 C15 C16 C17 62.4(13) . . . . ?
C21 C16 C17 C18 0.1(14) . . . . ?
C15 C16 C17 C18 -171.5(9) . . . . ?
C21 C16 C17 C22 -177.3(9) . . . . ?
C15 C16 C17 C22 11.2(14) . . . . ?
C16 C17 C18 C19 -1.4(15) . . . . ?
C22 C17 C18 C19 176.0(10) . . . . ?
C16 C17 C18 C23 179.9(10) . . . . ?
C22 C17 C18 C23 -2.7(15) . . . . ?
C17 C18 C19 C20 0.2(15) . . . . ?
C23 C18 C19 C20 178.9(10) . . . . ?
C17 C18 C19 C24 179.9(10) . . . . ?
C23 C18 C19 C24 -1.4(16) . . . . ?
C18 C19 C20 C21 2.3(15) . . . . ?
C24 C19 C20 C21 -177.4(9) . . . . ?
C18 C19 C20 C25 -179.3(10) . . . . ?
C24 C19 C20 C25 1.0(14) . . . . ?
C19 C20 C21 C16 -3.6(14) . . . . ?
C25 C20 C21 C16 178.1(9) . . . . ?
C19 C20 C21 C26 175.4(10) . . . . ?
C25 C20 C21 C26 -2.9(15) . . . . ?
C17 C16 C21 C20 2.4(14) . . . . ?
C15 C16 C21 C20 173.9(8) . . . . ?
C17 C16 C21 C26 -176.6(9) . . . . ?
C15 C16 C21 C26 -5.1(14) . . . . ?
C33 N6 C27 C28 179.5(8) . . . . ?
Fe1 N6 C27 C28 -2.4(14) . . . . ?
C33 N6 C27 C32 -0.4(9) . . . . ?
Fe1 N6 C27 C32 177.7(6) . . . . ?
N6 C27 C28 C29 178.3(8) . . . . ?
C32 C27 C28 C29 -1.8(12) . . . . ?
C27 C28 C29 C30 1.6(13) . . . . ?
C28 C29 C30 C31 -0.3(13) . . . . ?
C29 C30 C31 C32 -0.8(12) . . . . ?
C33 N7 C32 C31 179.5(9) . . . . ?
C33 N7 C32 C27 0.0(9) . . . . ?
C30 C31 C32 N7 -178.9(8) . . . . ?
C30 C31 C32 C27 0.6(12) . . . . ?
N6 C27 C32 N7 0.2(9) . . . . ?
C28 C27 C32 N7 -179.7(7) . . . . ?
N6 C27 C32 C31 -179.4(7) . . . . ?
C28 C27 C32 C31 0.7(12) . . . . ?
C27 N6 C33 N7 0.4(9) . . . . ?
Fe1 N6 C33 N7 -178.3(5) . . . . ?
C27 N6 C33 C34 177.0(7) . . . . ?
Fe1 N6 C33 C34 -1.6(9) . . . . ?
C32 N7 C33 N6 -0.2(9) . . . . ?
C32 N7 C33 C34 -176.6(8) . . . . ?
C38 N8 C34 C35 1.1(12) . . . . ?
Fe1 N8 C34 C35 178.7(6) . . . . ?
C38 N8 C34 C33 -176.5(7) . . . . ?
Fe1 N8 C34 C33 1.0(9) . . . . ?
N6 C33 C34 N8 0.5(11) . . . . ?
N7 C33 C34 N8 176.6(7) . . . . ?
N6 C33 C34 C35 -177.0(8) . . . . ?
N7 C33 C34 C35 -0.9(14) . . . . ?
N8 C34 C35 C36 -0.7(13) . . . . ?
C33 C34 C35 C36 176.6(8) . . . . ?
C34 C35 C36 C37 -0.2(14) . . . . ?
C35 C36 C37 C38 0.6(14) . . . . ?
C34 N8 C38 C37 -0.6(13) . . . . ?
Fe1 N8 C38 C37 -178.2(6) . . . . ?
C34 N8 C38 C39 178.2(7) . . . . ?
Fe1 N8 C38 C39 0.6(10) . . . . ?
C36 C37 C38 N8 -0.2(13) . . . . ?
C36 C37 C38 C39 -178.8(8) . . . . ?
N10 N9 C39 C40 0.1(9) . . . . ?
Fe1 N9 C39 C40 174.3(5) . . . . ?
N10 N9 C39 C38 -178.4(7) . . . . ?
Fe1 N9 C39 C38 -4.2(9) . . . . ?
N8 C38 C39 N9 2.4(11) . . . . ?
C37 C38 C39 N9 -178.9(8) . . . . ?
N8 C38 C39 C40 -175.6(9) . . . . ?
C37 C38 C39 C40 3.1(15) . . . . ?
N9 C39 C40 C41 -0.3(10) . . . . ?
C38 C39 C40 C41 177.9(8) . . . . ?
N9 N10 C41 C40 -0.3(9) . . . . ?
N9 N10 C41 C42 178.1(7) . . . . ?
C39 C40 C41 N10 0.3(9) . . . . ?
C39 C40 C41 C42 -177.8(9) . . . . ?
N10 C41 C42 C43 97.9(10) . . . . ?
C40 C41 C42 C43 -84.2(12) . . . . ?
N10 C41 C42 C47 -83.5(10) . . . . ?
C40 C41 C42 C47 94.5(11) . . . . ?
C47 C42 C43 C44 5.7(12) . . . . ?
C41 C42 C43 C44 -175.7(8) . . . . ?
C47 C42 C43 C48 -175.2(8) . . . . ?
C41 C42 C43 C48 3.5(12) . . . . ?
C42 C43 C44 C45 -1.6(12) . . . . ?
C48 C43 C44 C45 179.3(8) . . . . ?
C42 C43 C44 C49 -180.0(8) . . . . ?
C48 C43 C44 C49 0.9(13) . . . . ?
C43 C44 C45 C46 -3.9(13) . . . . ?
C49 C44 C45 C46 174.5(9) . . . . ?
C43 C44 C45 C50 177.6(9) . . . . ?
C49 C44 C45 C50 -4.0(13) . . . . ?
C44 C45 C46 C47 5.2(13) . . . . ?
C50 C45 C46 C47 -176.3(9) . . . . ?
C44 C45 C46 C51 -173.4(8) . . . . ?
C50 C45 C46 C51 5.1(13) . . . . ?
C45 C46 C47 C42 -1.1(12) . . . . ?
C51 C46 C47 C42 177.5(8) . . . . ?
C45 C46 C47 C52 179.9(8) . . . . ?
C51 C46 C47 C52 -1.4(12) . . . . ?
C43 C42 C47 C46 -4.3(12) . . . . ?
C41 C42 C47 C46 177.0(7) . . . . ?
C43 C42 C47 C52 174.6(8) . . . . ?
C41 C42 C47 C52 -4.0(12) . . . . ?
F10 B1 F1 F9 -142.1(18) . . . . ?
F4 B1 F1 F9 -26(3) . . . . ?
F3 B1 F1 F9 110.8(16) . . . . ?
F11 B1 F1 F9 -2(3) . . . . ?
F2 B1 F1 F9 -127.5(17) . . . . ?
F4 B1 F1 F10 116(3) . . . . ?
F3 B1 F1 F10 -107.2(14) . . . . ?
F11 B1 F1 F10 140(2) . . . . ?
F2 B1 F1 F10 14.6(14) . . . . ?
F9 B1 F1 F10 142.1(18) . . . . ?
F4 B1 F2 F10 -146(2) . . . . ?
F1 B1 F2 F10 -19.5(18) . . . . ?
F3 B1 F2 F10 101.1(18) . . . . ?
F11 B1 F2 F10 -145(2) . . . . ?
F9 B1 F2 F10 -65(3) . . . . ?
F10 B1 F4 F11 151(5) . . . . ?
F1 B1 F4 F11 66(6) . . . . ?
F3 B1 F4 F11 -69(6) . . . . ?
F2 B1 F4 F11 179(5) . . . . ?
F9 B1 F4 F11 48(5) . . . . ?
C56 O1 C53 C54 -133.2(11) . . . . ?
C56 O1 C53 C55 105.4(12) . . . . ?
C53 O1 C56 C58 -65.1(13) . . . . ?
C53 O1 C56 C57 171.3(9) . . . . ?
C62 O2 C59 C61 108.2(15) . . . . ?
C62 O2 C59 C60 -131.1(13) . . . . ?
C59 O2 C62 C63 -164.4(12) . . . . ?
C59 O2 C62 C64 74.3(16) . . . . ?
F10 F1 F9 B1 -36.0(15) . . . . ?
B1 F1 F9 F11 2(2) . . . . ?
F10 F1 F9 F11 -34(3) . . . . ?
F10 B1 F9 F1 35.7(18) . . . . ?
F4 B1 F9 F1 159(2) . . . . ?
F3 B1 F9 F1 -89.0(16) . . . . ?
F11 B1 F9 F1 178(2) . . . . ?
F2 B1 F9 F1 76(2) . . . . ?
F10 B1 F9 F11 -142(3) . . . . ?
F4 B1 F9 F11 -19(2) . . . . ?
F1 B1 F9 F11 -178(2) . . . . ?
F3 B1 F9 F11 93(2) . . . . ?
F2 B1 F9 F11 -102(2) . . . . ?
B1 F2 F10 F1 21.7(19) . . . . ?
F4 B1 F10 F2 42(3) . . . . ?
F1 B1 F10 F2 160.1(19) . . . . ?
F3 B1 F10 F2 -97.6(18) . . . . ?
F11 B1 F10 F2 62(4) . . . . ?
F9 B1 F10 F2 134.2(19) . . . . ?
F4 B1 F10 F1 -118(3) . . . . ?
F3 B1 F10 F1 102.3(13) . . . . ?
F11 B1 F10 F1 -98(4) . . . . ?
F2 B1 F10 F1 -160.1(19) . . . . ?
F9 B1 F10 F1 -25.9(13) . . . . ?
F9 F1 F10 F2 20(3) . . . . ?
B1 F1 F10 F2 -25(2) . . . . ?
F9 F1 F10 B1 45(2) . . . . ?
B1 F4 F11 F9 -46(4) . . . . ?
F10 B1 F11 F4 -43(7) . . . . ?
F1 B1 F11 F4 -125(5) . . . . ?
F3 B1 F11 F4 118(5) . . . . ?
F2 B1 F11 F4 -1(6) . . . . ?
F9 B1 F11 F4 -127(6) . . . . ?
F10 B1 F11 F9 84(4) . . . . ?
F4 B1 F11 F9 127(6) . . . . ?
F1 B1 F11 F9 1.6(19) . . . . ?
F3 B1 F11 F9 -115.4(15) . . . . ?
F2 B1 F11 F9 125.4(17) . . . . ?
F1 F9 F11 F4 50(7) . . . . ?
B1 F9 F11 F4 52(6) . . . . ?
F1 F9 F11 B1 -2(2) . . . . ?

_refine_diff_density_max         2.498
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.109

