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

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

data_p
_database_code_depnum_ccdc_archive 'CCDC 1549824'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_audit_contact_letter            ?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Fe N6, 2(C24 H20 B), 1.5(C2 H3 N)'
_chemical_formula_sum            'C78 H68.50 B2 Fe N7.50'
_chemical_formula_weight         1188.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3870(6)
_cell_length_b                   34.330(2)
_cell_length_c                   18.8754(11)
_cell_angle_alpha                90
_cell_angle_beta                 128.432(4)
_cell_angle_gamma                90
_cell_volume                     6287.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0189
_cell_measurement_theta_min      2.8185
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.957
_exptl_transmission_factor_min   0.926
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8129
_reflns_number_total             12341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_collection       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         12341
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+5.7027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52A-C57A
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim C57A \\sim C53 \\sim C54 \\sim C55A \\sim C56A: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C57 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C57A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C70A \\sim C75A \\sim C74A \\sim C73A \\sim C72A \\sim C71A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69A \\sim C68A \\sim C67A \\sim C66A \\sim C65A \\sim C64A: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C68 \\sim C67 \\sim C66 \\sim C65: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C69 \\sim C68 \\sim C67: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N8 \\sim C77 \\sim C76: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C79 \\sim C78 \\sim N7: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Others
 Fixed Sof: C53(0.5) H53A(0.5) C56(0.5) H56A(0.5) C73(0.5) H73A(0.5) C71(0.5)
 H71A(0.5) C66(0.5) H66A(0.5) C74(0.5) H74A(0.5) C75(0.5) H75A(0.5) C72(0.5)
 H72A(0.5) C70(0.5) C64(0.5) H64A(0.5) C57(0.5) C67(0.5) H67A(0.5) C69(0.5)
 C68(0.5) H68A(0.5) C65(0.5) H65A(0.5) C55(0.5) H55A(0.5) C54(0.5) H54A(0.5)
 C52(0.5) H52A(0.5) B2(0.5) C64A(0.5) H64B(0.5) C66A(0.5) H66B(0.5) C71A(0.5)
 H71B(0.5) C68A(0.5) H69B(0.5) C70A(0.5) C67A(0.5) H67B(0.5) B0AA(0.5)
 C74A(0.5) H74B(0.5) C73A(0.5) H73B(0.5) C65A(0.5) H65B(0.5) C69A(0.5)
 C57A(0.5) C52A(0.5) H52B(0.5) C56A(0.5) H56B(0.5) C72A(0.5) H72B(0.5)
 C54A(0.5) H54B(0.5) C53A(0.5) H53B(0.5) C55A(0.5) H55B(0.5) C75A(0.5)
 H75B(0.5) N8(0.5) C77(0.5) C76(0.5) H76B(0.5) H76A(0.5) H76C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N2(H10A,H10B), N3(H10D,H10C), N6(H10E,H10F)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16A), C17(H17A), C7(H7A), C18(H18A), C3(H3A), C9(H9A), C1(H1A), C8(H8A),
 C13(H13A), C11(H11A), C21(H21A), C2(H2A), C12(H12A), C27(H27A), C23(H23A),
 C22(H22A), C25(H25A), C26(H26A), C48(H48A), C50(H50A), C44(H44A), C43(H43A),
 C51(H51A), C35(H35A), C40(H40A), C49(H49A), C47(H47A), C39(H39A), C33(H33A),
 C29(H29A), C30(H30A), C42(H42A), C41(H41A), C32(H32A), C38(H38A), C37(H37A),
 C36(H36A), C31(H31A), C53(H53A), C56(H56A), C73(H73A), C71(H71A), C66(H66A),
 C74(H74A), C75(H75A), C72(H72A), C64(H64A), C67(H67A), C68(H68A), C65(H65A),
 C55(H55A), C54(H54A), C52(H52A), C64A(H64B), C66A(H66B), C71A(H71B),
 C68A(H69B), C67A(H67B), C74A(H74B), C73A(H73B), C65A(H65B), C52A(H52B),
 C56A(H56B), C72A(H72B), C54A(H54B), C53A(H53B), C55A(H55B), C75A(H75B),
 C62(H62A), C61(H61A), C60(H60A), C58(H58A), C59(H59A)
5.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C76(H76B,H76A,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.90776(5) -0.15247(2) -0.21956(4) 0.02852(14) Uani 1 1 d . . . . .
N1 N -0.7376(3) -0.16821(8) -0.19695(18) 0.0260(7) Uani 1 1 d . . . . .
N2 N -0.8399(3) -0.17724(8) -0.09993(19) 0.0303(7) Uani 1 1 d . . . . .
H10A H -0.904454 -0.194069 -0.109306 0.036 Uiso 1 1 calc R . . . .
H10B H -0.760886 -0.190797 -0.075819 0.036 Uiso 1 1 calc R . . . .
N3 N -1.0908(3) -0.13853(9) -0.2499(2) 0.0404(8) Uani 1 1 d . . . . .
H10D H -1.142183 -0.160454 -0.264843 0.049 Uiso 1 1 calc R . . . .
H10C H -1.076710 -0.127555 -0.200897 0.049 Uiso 1 1 calc R . . . .
N4 N -0.8332(3) -0.10461(8) -0.1465(2) 0.0356(8) Uani 1 1 d . . . . .
N5 N -0.9852(3) -0.12572(9) -0.3336(2) 0.0325(7) Uani 1 1 d . . . . .
N6 N -0.9771(3) -0.20474(9) -0.2826(2) 0.0362(8) Uani 1 1 d . . . . .
H10E H -1.017168 -0.217939 -0.262560 0.043 Uiso 1 1 calc R . . . .
H10F H -1.041518 -0.201127 -0.343288 0.043 Uiso 1 1 calc R . . . .
C16 C -0.6224(3) -0.14834(11) -0.1583(2) 0.0312(8) Uani 1 1 d . . . . .
H16A H -0.620848 -0.121894 -0.142868 0.037 Uiso 1 1 calc R . . . .
C17 C -0.5022(4) -0.16417(12) -0.1387(2) 0.0372(10) Uani 1 1 d . . . . .
H17A H -0.422692 -0.148350 -0.112318 0.045 Uiso 1 1 calc R . . . .
C15 C -0.7374(3) -0.20665(10) -0.2190(2) 0.0259(8) Uani 1 1 d . . . . .
C7 C -1.2816(4) -0.09274(10) -0.3546(3) 0.0359(9) Uani 1 1 d . . . . .
H7A H -1.320327 -0.096528 -0.324664 0.043 Uiso 1 1 calc R . . . .
C10 C -0.8621(4) -0.22721(10) -0.2638(2) 0.0310(8) Uani 1 1 d . . . . .
C4 C -1.1726(4) -0.08200(10) -0.4459(3) 0.0332(9) Uani 1 1 d . . . . .
C6 C -1.1639(3) -0.11143(10) -0.3250(2) 0.0294(8) Uani 1 1 d . . . . .
C18 C -0.4997(3) -0.20209(12) -0.1576(2) 0.0356(9) Uani 1 1 d . . . . .
H18A H -0.417856 -0.213172 -0.143130 0.043 Uiso 1 1 calc R . . . .
C5 C -1.1076(3) -0.10614(10) -0.3690(2) 0.0294(8) Uani 1 1 d . . . . .
C3 C -1.1142(4) -0.08010(11) -0.4901(3) 0.0395(10) Uani 1 1 d . . . . .
H3A H -1.156239 -0.064714 -0.543027 0.047 Uiso 1 1 calc R . . . .
C9 C -1.2936(4) -0.06255(11) -0.4741(3) 0.0398(10) Uani 1 1 d . . . . .
H9A H -1.339077 -0.045600 -0.524799 0.048 Uiso 1 1 calc R . . . .
C1 C -0.9361(4) -0.12274(12) -0.3787(3) 0.0446(11) Uani 1 1 d . . . . .
H1A H -0.854409 -0.136651 -0.356776 0.054 Uiso 1 1 calc R . . . .
C8 C -1.3459(4) -0.06783(11) -0.4293(3) 0.0427(10) Uani 1 1 d . . . . .
H8A H -1.427389 -0.054403 -0.449065 0.051 Uiso 1 1 calc R . . . .
C19 C -0.8059(4) -0.10889(11) -0.0637(3) 0.0384(10) Uani 1 1 d . . . . .
C20 C -0.8149(3) -0.14684(10) -0.0388(3) 0.0320(9) Uani 1 1 d . . . . .
C14 C -0.6197(4) -0.22503(11) -0.1988(2) 0.0318(9) Uani 1 1 d . . . . .
C13 C -0.6296(4) -0.26503(11) -0.2210(3) 0.0437(10) Uani 1 1 d . . . . .
H13A H -0.550933 -0.278388 -0.206494 0.052 Uiso 1 1 calc R . . . .
C11 C -0.8691(4) -0.26534(11) -0.2859(3) 0.0415(10) Uani 1 1 d . . . . .
H11A H -0.953846 -0.279073 -0.316958 0.050 Uiso 1 1 calc R . . . .
C21 C -0.8000(4) -0.15274(12) 0.0378(3) 0.0441(10) Uani 1 1 d . . . . .
H21A H -0.806589 -0.178255 0.054254 0.053 Uiso 1 1 calc R . . . .
C2 C -0.9977(4) -0.10027(13) -0.4568(3) 0.0474(11) Uani 1 1 d . . . . .
H2A H -0.957870 -0.099168 -0.486458 0.057 Uiso 1 1 calc R . . . .
C24 C -0.7707(5) -0.07728(12) -0.0055(3) 0.0600(13) Uani 1 1 d . . . . .
C12 C -0.7507(5) -0.28432(12) -0.2628(3) 0.0499(11) Uani 1 1 d . . . . .
H12A H -0.755458 -0.311175 -0.276633 0.060 Uiso 1 1 calc R . . . .
C27 C -0.8204(5) -0.06943(11) -0.1680(3) 0.0541(12) Uani 1 1 d . . . . .
H27A H -0.839885 -0.065772 -0.224851 0.065 Uiso 1 1 calc R . . . .
C23 C -0.7574(6) -0.08405(14) 0.0730(4) 0.0734(16) Uani 1 1 d . . . . .
H23A H -0.736239 -0.063066 0.112555 0.088 Uiso 1 1 calc R . . . .
C22 C -0.7746(5) -0.12067(13) 0.0926(3) 0.0626(13) Uani 1 1 d . . . . .
H22A H -0.769283 -0.124599 0.144523 0.075 Uiso 1 1 calc R . . . .
C25 C -0.7545(7) -0.04049(14) -0.0309(4) 0.095(2) Uani 1 1 d . . . . .
H25A H -0.726645 -0.018563 0.007590 0.115 Uiso 1 1 calc R . . . .
C26 C -0.7792(7) -0.03702(13) -0.1111(4) 0.089(2) Uani 1 1 d . . . . .
H26A H -0.768562 -0.012420 -0.129126 0.106 Uiso 1 1 calc R . . . .
C46 C -0.3196(3) -0.21571(9) -0.2845(2) 0.0217(7) Uani 1 1 d . . . . .
C48 C -0.2908(3) -0.15779(10) -0.1979(2) 0.0281(8) Uani 1 1 d . . . . .
H48A H -0.324515 -0.133142 -0.196676 0.034 Uiso 1 1 calc R . . . .
C50 C -0.1211(3) -0.20773(10) -0.1248(2) 0.0288(8) Uani 1 1 d . . . . .
H50A H -0.037826 -0.218028 -0.072107 0.035 Uiso 1 1 calc R . . . .
C34 C -0.3456(3) -0.22979(10) -0.4313(2) 0.0279(8) Uani 1 1 d . . . . .
C45 C -0.5739(3) -0.23042(9) -0.4398(2) 0.0228(7) Uani 1 1 d . . . . .
C28 C -0.4075(3) -0.28795(10) -0.3608(2) 0.0257(8) Uani 1 1 d . . . . .
C44 C -0.6366(3) -0.23164(10) -0.3992(2) 0.0295(8) Uani 1 1 d . . . . .
H44A H -0.580747 -0.236968 -0.336205 0.035 Uiso 1 1 calc R . . . .
C43 C -0.7756(3) -0.22551(10) -0.4454(3) 0.0341(9) Uani 1 1 d . . . . .
H43A H -0.813106 -0.226641 -0.414301 0.041 Uiso 1 1 calc R . . . .
C51 C -0.1929(3) -0.22832(10) -0.2052(2) 0.0271(8) Uani 1 1 d . . . . .
H51A H -0.154802 -0.251990 -0.206854 0.033 Uiso 1 1 calc R . . . .
C35 C -0.3648(4) -0.19224(12) -0.4663(3) 0.0420(10) Uani 1 1 d . . . . .
H35A H -0.416406 -0.174075 -0.460140 0.050 Uiso 1 1 calc R . . . .
C40 C -0.6626(3) -0.22348(10) -0.5321(2) 0.0314(8) Uani 1 1 d . . . . .
H40A H -0.626114 -0.223143 -0.563912 0.038 Uiso 1 1 calc R . . . .
C49 C -0.1699(3) -0.17226(10) -0.1206(2) 0.0309(9) Uani 1 1 d . . . . .
H49A H -0.121002 -0.158101 -0.065493 0.037 Uiso 1 1 calc R . . . .
C47 C -0.3635(3) -0.17928(9) -0.2775(2) 0.0244(8) Uani 1 1 d . . . . .
H47A H -0.446854 -0.168774 -0.329774 0.029 Uiso 1 1 calc R . . . .
C39 C -0.2670(3) -0.25468(12) -0.4412(2) 0.0376(9) Uani 1 1 d . . . . .
H39A H -0.248667 -0.280340 -0.417363 0.045 Uiso 1 1 calc R . . . .
C33 C -0.3826(4) -0.30326(11) -0.2832(3) 0.0373(9) Uani 1 1 d . . . . .
H33A H -0.353470 -0.286223 -0.234614 0.045 Uiso 1 1 calc R . . . .
C29 C -0.4508(3) -0.31486(10) -0.4289(3) 0.0321(9) Uani 1 1 d . . . . .
H29A H -0.471144 -0.305798 -0.483550 0.038 Uiso 1 1 calc R . . . .
C30 C -0.4658(4) -0.35426(11) -0.4208(3) 0.0436(10) Uani 1 1 d . . . . .
H30A H -0.493603 -0.371606 -0.468669 0.052 Uiso 1 1 calc R . . . .
C42 C -0.8597(4) -0.21778(10) -0.5365(3) 0.0357(9) Uani 1 1 d . . . . .
H42A H -0.955280 -0.213070 -0.568768 0.043 Uiso 1 1 calc R . . . .
C41 C -0.8027(4) -0.21700(11) -0.5800(3) 0.0401(10) Uani 1 1 d . . . . .
H41A H -0.859539 -0.211992 -0.643166 0.048 Uiso 1 1 calc R . . . .
C32 C -0.3991(4) -0.34264(12) -0.2749(3) 0.0503(11) Uani 1 1 d . . . . .
H32A H -0.381657 -0.351963 -0.221284 0.060 Uiso 1 1 calc R . . . .
C38 C -0.2145(4) -0.24295(15) -0.4852(3) 0.0517(13) Uani 1 1 d . . . . .
H38A H -0.162364 -0.260792 -0.491507 0.062 Uiso 1 1 calc R . . . .
C37 C -0.2373(5) -0.20586(17) -0.5195(3) 0.0612(15) Uani 1 1 d . . . . .
H37A H -0.201667 -0.198004 -0.549598 0.073 Uiso 1 1 calc R . . . .
C36 C -0.3123(5) -0.18040(15) -0.5094(3) 0.0567(13) Uani 1 1 d . . . . .
H36A H -0.328088 -0.154594 -0.532049 0.068 Uiso 1 1 calc R . . . .
C31 C -0.4404(5) -0.36815(12) -0.3435(3) 0.0572(13) Uani 1 1 d . . . . .
H31A H -0.451175 -0.395062 -0.337581 0.069 Uiso 1 1 calc R . . . .
B1 B -0.4088(4) -0.24099(11) -0.3786(3) 0.0244(9) Uani 1 1 d . . . . .
C53 C -0.3607(12) 0.0327(4) -0.3416(9) 0.041(2) Uani 0.5 1 d . U P A 1
H53A H -0.307654 0.023421 -0.358720 0.050 Uiso 0.5 1 calc R . P A 1
C56 C -0.5290(10) 0.0572(5) -0.2981(10) 0.027(2) Uani 0.5 1 d . U P A 1
H56A H -0.587459 0.065712 -0.284656 0.033 Uiso 0.5 1 calc R . P A 1
C73 C -0.9501(9) 0.0375(4) -0.3216(8) 0.044(3) Uani 0.5 1 d . U P A 1
H73A H -1.026864 0.048757 -0.329249 0.053 Uiso 0.5 1 calc R . P A 1
C71 C -0.8585(9) -0.0054(4) -0.3694(8) 0.032(2) Uani 0.5 1 d . U P A 1
H71A H -0.876159 -0.024152 -0.412475 0.038 Uiso 0.5 1 calc R . P A 1
C66 C -0.3027(10) -0.0715(3) -0.0081(7) 0.039(3) Uani 0.5 1 d . U P A 1
H66A H -0.243803 -0.084316 0.048641 0.047 Uiso 0.5 1 calc R . P A 1
C74 C -0.8158(11) 0.0479(3) -0.2460(9) 0.033(3) Uani 0.5 1 d . U P A 1
H74A H -0.800545 0.066412 -0.203219 0.040 Uiso 0.5 1 calc R . P A 1
C75 C -0.7067(8) 0.0301(3) -0.2359(7) 0.025(2) Uani 0.5 1 d . . P A 1
H75A H -0.616122 0.036837 -0.184274 0.030 Uiso 0.5 1 calc R . P A 1
C72 C -0.9709(9) 0.0125(4) -0.3819(9) 0.046(3) Uani 0.5 1 d . U P A 1
H72A H -1.062099 0.006618 -0.433859 0.055 Uiso 0.5 1 calc R . P A 1
C70 C -0.7199(10) 0.0033(3) -0.2956(8) 0.021(2) Uani 0.5 1 d . U P A 1
C64 C -0.3568(10) -0.0489(3) -0.1470(6) 0.045(3) Uani 0.5 1 d . . P A 1
H64A H -0.328950 -0.046262 -0.183583 0.054 Uiso 0.5 1 calc R . P A 1
C57 C -0.5122(8) 0.0169(4) -0.3006(7) 0.024(2) Uani 0.5 1 d . U P A 1
C67 C -0.4253(9) -0.0559(2) -0.0354(7) 0.0379(19) Uani 0.5 1 d . U P A 1
H67A H -0.450617 -0.057024 0.002895 0.046 Uiso 0.5 1 calc R . P A 1
C69 C -0.4798(10) -0.0341(3) -0.1785(8) 0.0340(19) Uani 0.5 1 d . U P A 1
C68 C -0.5110(10) -0.0387(3) -0.1195(8) 0.0355(17) Uani 0.5 1 d . U P A 1
H68A H -0.597578 -0.029252 -0.138709 0.043 Uiso 0.5 1 calc R . P A 1
C65 C -0.2652(9) -0.0685(3) -0.0622(8) 0.051(3) Uani 0.5 1 d . U P A 1
H65A H -0.180601 -0.079097 -0.044063 0.061 Uiso 0.5 1 calc R . P A 1
C55 C -0.4651(11) 0.0860(5) -0.3143(12) 0.036(3) Uani 0.5 1 d . U P A 1
H55A H -0.479826 0.112856 -0.310803 0.043 Uiso 0.5 1 calc R . P A 1
C54 C -0.3766(15) 0.0741(6) -0.3365(11) 0.042(2) Uani 0.5 1 d . U P A 1
H54A H -0.331272 0.092620 -0.347156 0.050 Uiso 0.5 1 calc R . P A 1
C52 C -0.4252(12) 0.0061(5) -0.3206(10) 0.040(2) Uani 0.5 1 d . U P A 1
H52A H -0.407839 -0.020874 -0.320294 0.048 Uiso 0.5 1 calc R . P A 1
B2 B -0.5879(12) -0.0158(5) -0.2797(11) 0.021(3) Uani 0.5 1 d . . P A 1
C79 C -1.0842(7) -0.1495(3) -0.7366(7) 0.177(5) Uani 1 1 d . U . . .
H79A H -1.015805 -0.145443 -0.671245 0.266 Uiso 1 1 calc GR . . . .
H79B H -1.115414 -0.176690 -0.748435 0.266 Uiso 1 1 calc GR . . . .
H79C H -1.163041 -0.132220 -0.760988 0.266 Uiso 1 1 calc GR . . . .
C78 C -1.0298(9) -0.1421(2) -0.7747(9) 0.165(5) Uani 1 1 d . U . . .
N7 N -0.9865(11) -0.1393(3) -0.8203(9) 0.238(5) Uani 1 1 d . U . . .
C64A C -0.2913(13) -0.0416(3) -0.1268(9) 0.066(2) Uani 0.5 1 d . U P A 2
H64B H -0.261515 -0.033523 -0.160261 0.079 Uiso 0.5 1 calc R . P A 2
C66A C -0.2322(14) -0.0700(4) 0.0088(10) 0.070(2) Uani 0.5 1 d . U P A 2
H66B H -0.167109 -0.081884 0.066157 0.084 Uiso 0.5 1 calc R . P A 2
C71A C -0.8000(14) -0.0064(4) -0.3453(10) 0.042(2) Uani 0.5 1 d . U P A 2
H71B H -0.817449 -0.024104 -0.390065 0.050 Uiso 0.5 1 calc R . P A 2
C68A C -0.4562(13) -0.0445(3) -0.1059(10) 0.064(2) Uani 0.5 1 d . U P A 2
H69B H -0.546023 -0.039288 -0.124879 0.077 Uiso 0.5 1 calc R . P A 2
C70A C -0.6636(12) 0.0015(4) -0.2744(10) 0.040(2) Uani 0.5 1 d . U P A 2
C67A C -0.3631(16) -0.0622(4) -0.0224(10) 0.066(3) Uani 0.5 1 d . U P A 2
H67B H -0.390546 -0.068991 0.013121 0.079 Uiso 0.5 1 calc R . P A 2
B0AA B -0.5335(13) -0.0168(5) -0.2653(12) 0.033(3) Uani 0.5 1 d . . P A 2
C74A C -0.7572(12) 0.0452(4) -0.2216(9) 0.040(2) Uani 0.5 1 d . U P A 2
H74B H -0.738555 0.062865 -0.176439 0.049 Uiso 0.5 1 calc R . P A 2
C73A C -0.8919(14) 0.0376(4) -0.2923(10) 0.0428(19) Uani 0.5 1 d . U P A 2
H73B H -0.966311 0.050045 -0.299072 0.051 Uiso 0.5 1 calc R . P A 2
C65A C -0.1967(14) -0.0600(3) -0.0457(8) 0.070(2) Uani 0.5 1 d . U P A 2
H65B H -0.107468 -0.065935 -0.027011 0.084 Uiso 0.5 1 calc R . P A 2
C69A C -0.4278(15) -0.0338(5) -0.1639(11) 0.064(2) Uani 0.5 1 d . U P A 2
C57A C -0.4639(11) 0.0180(5) -0.2835(10) 0.040(2) Uani 0.5 1 d D U P A 2
C52A C -0.3756(13) 0.0093(5) -0.3033(12) 0.061(4) Uani 0.5 1 d D U P A 2
H52B H -0.360136 -0.017291 -0.308289 0.074 Uiso 0.5 1 calc R . P A 2
C56A C -0.4888(14) 0.0581(6) -0.2881(13) 0.040(2) Uani 0.5 1 d . U P A 2
H56B H -0.551675 0.067380 -0.279033 0.048 Uiso 0.5 1 calc R . P A 2
C72A C -0.9128(12) 0.0087(4) -0.3570(9) 0.043(2) Uani 0.5 1 d . U P A 2
H72B H -1.003133 0.000590 -0.406449 0.052 Uiso 0.5 1 calc R . P A 2
C54A C -0.3351(18) 0.0733(8) -0.3139(12) 0.080(5) Uani 0.5 1 d . U P A 2
H54B H -0.284944 0.092387 -0.319187 0.096 Uiso 0.5 1 calc R . P A 2
C53A C -0.3112(17) 0.0365(6) -0.3157(11) 0.083(5) Uani 0.5 1 d . U P A 2
H53B H -0.248001 0.028942 -0.325847 0.099 Uiso 0.5 1 calc R . P A 2
C55A C -0.4243(14) 0.0840(6) -0.3052(14) 0.042(2) Uani 0.5 1 d . U P A 2
H55B H -0.446866 0.110814 -0.310824 0.050 Uiso 0.5 1 calc R . P A 2
C75A C -0.6476(11) 0.0290(4) -0.2115(9) 0.0389(19) Uani 0.5 1 d . U P A 2
H75B H -0.557169 0.036339 -0.160697 0.047 Uiso 0.5 1 calc R . P A 2
C62 C -0.6125(4) -0.09101(11) -0.3215(3) 0.0431(10) Uani 1 1 d . . . . .
H62A H -0.577752 -0.096393 -0.261248 0.052 Uiso 1 1 calc R . . . .
C61 C -0.6578(4) -0.12164(12) -0.3801(4) 0.0515(12) Uani 1 1 d . . . . .
H61A H -0.656229 -0.147282 -0.360507 0.062 Uiso 1 1 calc R . . . .
C63 C -0.6145(5) -0.05258(11) -0.3448(3) 0.0525(12) Uani 1 1 d . . . . .
C60 C -0.7051(5) -0.11550(13) -0.4662(4) 0.0583(14) Uani 1 1 d . . . . .
H60A H -0.733347 -0.136773 -0.506461 0.070 Uiso 1 1 calc R . . . .
C58 C -0.6672(6) -0.04700(13) -0.4343(4) 0.0770(17) Uani 1 1 d . . . . .
H58A H -0.673161 -0.021269 -0.455005 0.092 Uiso 1 1 calc R . . . .
C59 C -0.7113(5) -0.07794(15) -0.4942(4) 0.0707(15) Uani 1 1 d . . . . .
H59A H -0.745833 -0.073133 -0.554590 0.085 Uiso 1 1 calc R . . . .
N8 N -0.0741(7) -0.0628(3) -0.1448(6) 0.069(3) Uani 0.5 1 d . U P . .
C77 C -0.0641(8) -0.0306(4) -0.1381(7) 0.080(4) Uani 0.5 1 d . U P . .
C76 C -0.0475(11) 0.0124(4) -0.1247(10) 0.146(7) Uani 0.5 1 d . U P . .
H76B H -0.028019 0.019117 -0.067307 0.220 Uiso 0.5 1 calc GR . P . .
H76A H -0.132606 0.025331 -0.174545 0.220 Uiso 0.5 1 calc GR . P . .
H76C H 0.029038 0.021025 -0.123505 0.220 Uiso 0.5 1 calc GR . 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 N1 1.949(3) . ?
Fe1 N2 2.042(3) . ?
Fe1 N3 2.021(3) . ?
Fe1 N4 1.968(3) . ?
Fe1 N5 1.958(3) . ?
Fe1 N6 2.026(3) . ?
N1 C16 1.319(4) . ?
N1 C15 1.385(4) . ?
N2 H10A 0.9100 . ?
N2 H10B 0.9100 . ?
N2 C20 1.440(4) . ?
N3 H10D 0.9100 . ?
N3 H10C 0.9100 . ?
N3 C6 1.448(4) . ?
N4 C19 1.385(5) . ?
N4 C27 1.315(4) . ?
N5 C5 1.392(4) . ?
N5 C1 1.322(4) . ?
N6 H10E 0.9100 . ?
N6 H10F 0.9100 . ?
N6 C10 1.457(4) . ?
C16 H16A 0.9500 . ?
C16 C17 1.403(5) . ?
C17 H17A 0.9500 . ?
C17 C18 1.355(5) . ?
C15 C10 1.406(5) . ?
C15 C14 1.407(4) . ?
C7 H7A 0.9500 . ?
C7 C6 1.356(4) . ?
C7 C8 1.400(5) . ?
C10 C11 1.360(5) . ?
C4 C5 1.411(5) . ?
C4 C3 1.405(5) . ?
C4 C9 1.409(5) . ?
C6 C5 1.389(5) . ?
C18 H18A 0.9500 . ?
C18 C14 1.413(5) . ?
C3 H3A 0.9500 . ?
C3 C2 1.352(5) . ?
C9 H9A 0.9500 . ?
C9 C8 1.358(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.397(5) . ?
C8 H8A 0.9500 . ?
C19 C20 1.413(5) . ?
C19 C24 1.407(5) . ?
C20 C21 1.353(5) . ?
C14 C13 1.418(5) . ?
C13 H13A 0.9500 . ?
C13 C12 1.357(6) . ?
C11 H11A 0.9500 . ?
C11 C12 1.404(5) . ?
C21 H21A 0.9500 . ?
C21 C22 1.407(6) . ?
C2 H2A 0.9500 . ?
C24 C23 1.403(6) . ?
C24 C25 1.410(6) . ?
C12 H12A 0.9500 . ?
C27 H27A 0.9500 . ?
C27 C26 1.404(6) . ?
C23 H23A 0.9500 . ?
C23 C22 1.364(6) . ?
C22 H22A 0.9500 . ?
C25 H25A 0.9500 . ?
C25 C26 1.349(7) . ?
C26 H26A 0.9500 . ?
C46 C51 1.403(4) . ?
C46 C47 1.402(4) . ?
C46 B1 1.640(5) . ?
C48 H48A 0.9500 . ?
C48 C49 1.379(5) . ?
C48 C47 1.390(4) . ?
C50 H50A 0.9500 . ?
C50 C51 1.385(5) . ?
C50 C49 1.383(5) . ?
C34 C35 1.400(5) . ?
C34 C39 1.393(5) . ?
C34 B1 1.649(5) . ?
C45 C44 1.390(4) . ?
C45 C40 1.386(5) . ?
C45 B1 1.646(5) . ?
C28 C33 1.398(5) . ?
C28 C29 1.391(5) . ?
C28 B1 1.645(5) . ?
C44 H44A 0.9500 . ?
C44 C43 1.379(4) . ?
C43 H43A 0.9500 . ?
C43 C42 1.372(5) . ?
C51 H51A 0.9500 . ?
C35 H35A 0.9500 . ?
C35 C36 1.382(5) . ?
C40 H40A 0.9500 . ?
C40 C41 1.388(5) . ?
C49 H49A 0.9500 . ?
C47 H47A 0.9500 . ?
C39 H39A 0.9500 . ?
C39 C38 1.395(5) . ?
C33 H33A 0.9500 . ?
C33 C32 1.391(5) . ?
C29 H29A 0.9500 . ?
C29 C30 1.387(5) . ?
C30 H30A 0.9500 . ?
C30 C31 1.373(6) . ?
C42 H42A 0.9500 . ?
C42 C41 1.377(5) . ?
C41 H41A 0.9500 . ?
C32 H32A 0.9500 . ?
C32 C31 1.371(6) . ?
C38 H38A 0.9500 . ?
C38 C37 1.376(6) . ?
C37 H37A 0.9500 . ?
C37 C36 1.372(6) . ?
C36 H36A 0.9500 . ?
C31 H31A 0.9500 . ?
C53 H53A 0.9500 . ?
C53 C54 1.44(2) . ?
C53 C52 1.42(2) . ?
C56 H56A 0.9500 . ?
C56 C57 1.404(16) . ?
C56 C55 1.414(18) . ?
C73 H73A 0.9500 . ?
C73 C74 1.406(12) . ?
C73 C72 1.317(14) . ?
C71 H71A 0.9500 . ?
C71 C72 1.401(12) . ?
C71 C70 1.415(12) . ?
C66 H66A 0.9500 . ?
C66 C67 1.373(11) . ?
C66 C65 1.363(15) . ?
C74 H74A 0.9500 . ?
C74 C75 1.384(11) . ?
C75 H75A 0.9500 . ?
C75 C70 1.385(13) . ?
C72 H72A 0.9500 . ?
C70 B2 1.605(12) . ?
C64 H64A 0.9500 . ?
C64 C69 1.345(13) . ?
C64 C65 1.428(14) . ?
C57 C52 1.398(15) . ?
C57 B2 1.659(19) . ?
C67 H67A 0.9500 . ?
C67 C68 1.380(13) . ?
C69 C68 1.396(14) . ?
C69 B2 1.63(2) . ?
C68 H68A 0.9500 . ?
C65 H65A 0.9500 . ?
C55 H55A 0.9500 . ?
C55 C54 1.45(2) . ?
C54 H54A 0.9500 . ?
C52 H52A 0.9500 . ?
B2 C63 1.647(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C78 1.280(13) . ?
C78 N7 1.270(15) . ?
C64A H64B 0.9500 . ?
C64A C65A 1.373(16) . ?
C64A C69A 1.396(18) . ?
C66A H66B 0.9500 . ?
C66A C67A 1.364(17) . ?
C66A C65A 1.390(18) . ?
C71A H71B 0.9500 . ?
C71A C70A 1.382(15) . ?
C71A C72A 1.373(15) . ?
C68A H69B 0.9500 . ?
C68A C67A 1.388(17) . ?
C68A C69A 1.391(19) . ?
C70A B0AA 1.637(14) . ?
C70A C75A 1.431(16) . ?
C67A H67B 0.9500 . ?
B0AA C69A 1.61(2) . ?
B0AA C57A 1.63(2) . ?
B0AA C63 1.702(18) . ?
C74A H74B 0.9500 . ?
C74A C73A 1.366(15) . ?
C74A C75A 1.366(14) . ?
C73A H73B 0.9500 . ?
C73A C72A 1.466(19) . ?
C65A H65B 0.9500 . ?
C57A C52A 1.391(9) . ?
C57A C56A 1.40(2) . ?
C52A H52B 0.9500 . ?
C52A C53A 1.34(2) . ?
C56A H56B 0.9500 . ?
C56A C55A 1.36(2) . ?
C72A H72B 0.9500 . ?
C54A H54B 0.9500 . ?
C54A C53A 1.30(3) . ?
C54A C55A 1.27(3) . ?
C53A H53B 0.9500 . ?
C55A H55B 0.9500 . ?
C75A H75B 0.9500 . ?
C62 H62A 0.9500 . ?
C62 C61 1.369(6) . ?
C62 C63 1.386(5) . ?
C61 H61A 0.9500 . ?
C61 C60 1.359(6) . ?
C63 C58 1.395(6) . ?
C60 H60A 0.9500 . ?
C60 C59 1.378(6) . ?
C58 H58A 0.9500 . ?
C58 C59 1.392(6) . ?
C59 H59A 0.9500 . ?
N8 C77 1.113(13) . ?
C77 C76 1.489(17) . ?
C76 H76B 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76C 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
N1 Fe1 N2 89.81(11) . . ?
N1 Fe1 N3 176.29(13) . . ?
N1 Fe1 N4 96.06(12) . . ?
N1 Fe1 N5 95.44(11) . . ?
N1 Fe1 N6 83.63(11) . . ?
N3 Fe1 N2 91.74(12) . . ?
N3 Fe1 N6 92.98(12) . . ?
N4 Fe1 N2 83.18(12) . . ?
N4 Fe1 N3 87.47(13) . . ?
N4 Fe1 N6 173.94(13) . . ?
N5 Fe1 N2 174.39(11) . . ?
N5 Fe1 N3 83.13(12) . . ?
N5 Fe1 N4 94.30(13) . . ?
N5 Fe1 N6 91.75(13) . . ?
N6 Fe1 N2 90.77(12) . . ?
C16 N1 Fe1 129.0(2) . . ?
C16 N1 C15 117.1(3) . . ?
C15 N1 Fe1 113.7(2) . . ?
Fe1 N2 H10A 110.0 . . ?
Fe1 N2 H10B 110.0 . . ?
H10A N2 H10B 108.3 . . ?
C20 N2 Fe1 108.7(2) . . ?
C20 N2 H10A 110.0 . . ?
C20 N2 H10B 110.0 . . ?
Fe1 N3 H10D 109.7 . . ?
Fe1 N3 H10C 109.7 . . ?
H10D N3 H10C 108.2 . . ?
C6 N3 Fe1 109.8(2) . . ?
C6 N3 H10D 109.7 . . ?
C6 N3 H10C 109.7 . . ?
C19 N4 Fe1 112.4(2) . . ?
C27 N4 Fe1 130.1(3) . . ?
C27 N4 C19 117.0(3) . . ?
C5 N5 Fe1 113.4(2) . . ?
C1 N5 Fe1 129.6(3) . . ?
C1 N5 C5 117.0(3) . . ?
Fe1 N6 H10E 109.8 . . ?
Fe1 N6 H10F 109.8 . . ?
H10E N6 H10F 108.2 . . ?
C10 N6 Fe1 109.4(2) . . ?
C10 N6 H10E 109.8 . . ?
C10 N6 H10F 109.8 . . ?
N1 C16 H16A 118.2 . . ?
N1 C16 C17 123.5(4) . . ?
C17 C16 H16A 118.2 . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
N1 C15 C10 116.9(3) . . ?
N1 C15 C14 122.8(3) . . ?
C10 C15 C14 120.3(3) . . ?
C6 C7 H7A 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7A 120.1 . . ?
C15 C10 N6 115.0(3) . . ?
C11 C10 N6 124.7(3) . . ?
C11 C10 C15 120.3(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C9 125.0(4) . . ?
C9 C4 C5 117.4(3) . . ?
C7 C6 N3 124.4(3) . . ?
C7 C6 C5 120.2(3) . . ?
C5 C6 N3 115.4(3) . . ?
C17 C18 H18A 120.3 . . ?
C17 C18 C14 119.5(3) . . ?
C14 C18 H18A 120.3 . . ?
N5 C5 C4 122.1(3) . . ?
C6 C5 N5 116.9(3) . . ?
C6 C5 C4 121.0(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C9 H9A 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9A 119.7 . . ?
N5 C1 H1A 118.2 . . ?
N5 C1 C2 123.6(4) . . ?
C2 C1 H1A 118.2 . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
N4 C19 C20 117.3(4) . . ?
N4 C19 C24 122.6(4) . . ?
C24 C19 C20 120.1(4) . . ?
C19 C20 N2 115.1(3) . . ?
C21 C20 N2 124.5(3) . . ?
C21 C20 C19 120.5(4) . . ?
C15 C14 C18 117.2(3) . . ?
C15 C14 C13 118.0(3) . . ?
C18 C14 C13 124.8(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13A 119.8 . . ?
C10 C11 H11A 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11A 120.1 . . ?
C20 C21 H21A 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C22 C21 H21A 120.4 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C19 C24 C25 117.7(4) . . ?
C23 C24 C19 118.2(4) . . ?
C23 C24 C25 124.1(5) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
N4 C27 H27A 118.4 . . ?
N4 C27 C26 123.2(4) . . ?
C26 C27 H27A 118.4 . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23A 119.9 . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22A 119.3 . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26A 119.7 . . ?
C51 C46 B1 123.1(3) . . ?
C47 C46 C51 114.7(3) . . ?
C47 C46 B1 122.2(3) . . ?
C49 C48 H48A 120.0 . . ?
C49 C48 C47 120.0(3) . . ?
C47 C48 H48A 120.0 . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C49 C50 C51 120.4(3) . . ?
C35 C34 B1 119.6(3) . . ?
C39 C34 C35 115.5(3) . . ?
C39 C34 B1 124.9(3) . . ?
C44 C45 B1 118.8(3) . . ?
C40 C45 C44 114.9(3) . . ?
C40 C45 B1 126.1(3) . . ?
C33 C28 B1 123.3(3) . . ?
C29 C28 C33 115.2(3) . . ?
C29 C28 B1 120.9(3) . . ?
C45 C44 H44A 118.3 . . ?
C43 C44 C45 123.5(3) . . ?
C43 C44 H44A 118.3 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43A 120.0 . . ?
C46 C51 H51A 118.6 . . ?
C50 C51 C46 122.8(3) . . ?
C50 C51 H51A 118.6 . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 C34 123.0(4) . . ?
C36 C35 H35A 118.5 . . ?
C45 C40 H40A 118.7 . . ?
C45 C40 C41 122.7(3) . . ?
C41 C40 H40A 118.7 . . ?
C48 C49 C50 118.9(3) . . ?
C48 C49 H49A 120.6 . . ?
C50 C49 H49A 120.6 . . ?
C46 C47 H47A 118.4 . . ?
C48 C47 C46 123.1(3) . . ?
C48 C47 H47A 118.4 . . ?
C34 C39 H39A 119.1 . . ?
C34 C39 C38 121.8(4) . . ?
C38 C39 H39A 119.1 . . ?
C28 C33 H33A 119.0 . . ?
C32 C33 C28 122.1(4) . . ?
C32 C33 H33A 119.0 . . ?
C28 C29 H29A 118.4 . . ?
C30 C29 C28 123.2(4) . . ?
C30 C29 H29A 118.4 . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30A 120.1 . . ?
C43 C42 H42A 120.7 . . ?
C43 C42 C41 118.7(3) . . ?
C41 C42 H42A 120.7 . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41A 119.8 . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38A 119.6 . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 H37A 120.6 . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36A 119.9 . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31A 120.5 . . ?
C46 B1 C34 106.1(3) . . ?
C46 B1 C45 110.5(3) . . ?
C46 B1 C28 112.6(3) . . ?
C45 B1 C34 111.9(3) . . ?
C28 B1 C34 113.7(3) . . ?
C28 B1 C45 102.1(3) . . ?
C54 C53 H53A 120.3 . . ?
C52 C53 H53A 120.3 . . ?
C52 C53 C54 119.3(13) . . ?
C57 C56 H56A 117.7 . . ?
C57 C56 C55 124.6(10) . . ?
C55 C56 H56A 117.7 . . ?
C74 C73 H73A 119.5 . . ?
C72 C73 H73A 119.5 . . ?
C72 C73 C74 120.9(9) . . ?
C72 C71 H71A 118.5 . . ?
C72 C71 C70 123.0(9) . . ?
C70 C71 H71A 118.5 . . ?
C67 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C65 C66 C67 120.2(10) . . ?
C73 C74 H74A 121.1 . . ?
C75 C74 C73 117.8(9) . . ?
C75 C74 H74A 121.1 . . ?
C74 C75 H75A 117.6 . . ?
C74 C75 C70 124.8(8) . . ?
C70 C75 H75A 117.6 . . ?
C73 C72 C71 120.1(9) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C71 C70 B2 124.8(10) . . ?
C75 C70 C71 113.4(7) . . ?
C75 C70 B2 121.8(9) . . ?
C69 C64 H64A 117.7 . . ?
C69 C64 C65 124.5(10) . . ?
C65 C64 H64A 117.7 . . ?
C56 C57 B2 122.8(9) . . ?
C52 C57 C56 115.2(10) . . ?
C52 C57 B2 122.1(10) . . ?
C66 C67 H67A 120.7 . . ?
C66 C67 C68 118.6(9) . . ?
C68 C67 H67A 120.7 . . ?
C64 C69 C68 113.7(9) . . ?
C64 C69 B2 123.0(9) . . ?
C68 C69 B2 123.0(8) . . ?
C67 C68 C69 124.8(8) . . ?
C67 C68 H68A 117.6 . . ?
C69 C68 H68A 117.6 . . ?
C66 C65 C64 118.1(9) . . ?
C66 C65 H65A 121.0 . . ?
C64 C65 H65A 121.0 . . ?
C56 C55 H55A 120.4 . . ?
C56 C55 C54 119.2(13) . . ?
C54 C55 H55A 120.4 . . ?
C53 C54 C55 117.1(15) . . ?
C53 C54 H54A 121.5 . . ?
C55 C54 H54A 121.5 . . ?
C53 C52 H52A 117.7 . . ?
C57 C52 C53 124.5(13) . . ?
C57 C52 H52A 117.7 . . ?
C70 B2 C57 109.9(10) . . ?
C70 B2 C69 112.1(10) . . ?
C70 B2 C63 117.7(9) . . ?
C69 B2 C57 111.4(9) . . ?
C69 B2 C63 102.5(9) . . ?
C63 B2 C57 102.8(9) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
N7 C78 C79 170.9(14) . . ?
C65A C64A H64B 117.4 . . ?
C65A C64A C69A 125.2(14) . . ?
C69A C64A H64B 117.4 . . ?
C67A C66A H66B 121.0 . . ?
C67A C66A C65A 118.0(14) . . ?
C65A C66A H66B 121.0 . . ?
C70A C71A H71B 116.9 . . ?
C72A C71A H71B 116.9 . . ?
C72A C71A C70A 126.2(13) . . ?
C67A C68A H69B 117.6 . . ?
C67A C68A C69A 124.8(13) . . ?
C69A C68A H69B 117.6 . . ?
C71A C70A B0AA 123.9(12) . . ?
C71A C70A C75A 112.9(11) . . ?
C75A C70A B0AA 123.2(11) . . ?
C66A C67A C68A 120.2(16) . . ?
C66A C67A H67B 119.9 . . ?
C68A C67A H67B 119.9 . . ?
C70A B0AA C63 100.5(9) . . ?
C69A B0AA C70A 106.4(12) . . ?
C69A B0AA C57A 111.7(11) . . ?
C69A B0AA C63 112.5(12) . . ?
C57A B0AA C70A 108.2(12) . . ?
C57A B0AA C63 116.3(12) . . ?
C73A C74A H74B 117.9 . . ?
C73A C74A C75A 124.2(13) . . ?
C75A C74A H74B 117.9 . . ?
C74A C73A H73B 122.6 . . ?
C74A C73A C72A 114.8(12) . . ?
C72A C73A H73B 122.6 . . ?
C64A C65A C66A 119.7(13) . . ?
C64A C65A H65B 120.2 . . ?
C66A C65A H65B 120.2 . . ?
C64A C69A B0AA 120.0(14) . . ?
C68A C69A C64A 112.0(13) . . ?
C68A C69A B0AA 127.9(12) . . ?
C52A C57A B0AA 120.4(12) . . ?
C52A C57A C56A 111.9(12) . . ?
C56A C57A B0AA 127.5(11) . . ?
C57A C52A H52B 118.3 . . ?
C53A C52A C57A 123.4(14) . . ?
C53A C52A H52B 118.3 . . ?
C57A C56A H56B 119.4 . . ?
C55A C56A C57A 121.1(13) . . ?
C55A C56A H56B 119.4 . . ?
C71A C72A C73A 119.1(11) . . ?
C71A C72A H72B 120.4 . . ?
C73A C72A H72B 120.4 . . ?
C53A C54A H54B 119.5 . . ?
C55A C54A H54B 119.5 . . ?
C55A C54A C53A 121(2) . . ?
C52A C53A H53B 120.0 . . ?
C54A C53A C52A 120.1(17) . . ?
C54A C53A H53B 120.0 . . ?
C56A C55A H55B 119.0 . . ?
C54A C55A C56A 122.0(19) . . ?
C54A C55A H55B 119.0 . . ?
C70A C75A H75B 118.7 . . ?
C74A C75A C70A 122.7(10) . . ?
C74A C75A H75B 118.7 . . ?
C61 C62 H62A 118.1 . . ?
C61 C62 C63 123.8(4) . . ?
C63 C62 H62A 118.1 . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61A 119.9 . . ?
C62 C63 B2 122.5(6) . . ?
C62 C63 B0AA 121.5(7) . . ?
C62 C63 C58 114.7(4) . . ?
C58 C63 B2 121.6(6) . . ?
C58 C63 B0AA 122.9(7) . . ?
C61 C60 H60A 120.5 . . ?
C61 C60 C59 119.0(4) . . ?
C59 C60 H60A 120.5 . . ?
C63 C58 H58A 119.0 . . ?
C59 C58 C63 122.1(4) . . ?
C59 C58 H58A 119.0 . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
N8 C77 C76 177.5(14) . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76B C76 H76A 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H10C N8 0.91 2.45 3.198(9) 139.2 1_455
C64A H64B N8 0.95 2.38 3.004(15) 123.3 .
C65A H65B N8 0.95 2.50 3.057(16) 117.2 .

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
Fe1 N1 C16 C17 174.2(3) . . . . ?
Fe1 N1 C15 C10 7.5(4) . . . . ?
Fe1 N1 C15 C14 -172.8(3) . . . . ?
Fe1 N2 C20 C19 -16.1(4) . . . . ?
Fe1 N2 C20 C21 164.1(3) . . . . ?
Fe1 N3 C6 C7 -171.5(3) . . . . ?
Fe1 N3 C6 C5 10.5(4) . . . . ?
Fe1 N4 C19 C20 9.0(4) . . . . ?
Fe1 N4 C19 C24 -170.7(3) . . . . ?
Fe1 N4 C27 C26 172.5(4) . . . . ?
Fe1 N5 C5 C4 173.7(3) . . . . ?
Fe1 N5 C5 C6 -6.3(4) . . . . ?
Fe1 N5 C1 C2 -175.3(3) . . . . ?
Fe1 N6 C10 C15 -8.4(4) . . . . ?
Fe1 N6 C10 C11 171.2(3) . . . . ?
N1 C16 C17 C18 -1.8(5) . . . . ?
N1 C15 C10 N6 1.0(4) . . . . ?
N1 C15 C10 C11 -178.6(3) . . . . ?
N1 C15 C14 C18 -2.6(5) . . . . ?
N1 C15 C14 C13 177.3(3) . . . . ?
N2 C20 C21 C22 179.4(4) . . . . ?
N3 C6 C5 N5 -3.1(5) . . . . ?
N3 C6 C5 C4 176.8(3) . . . . ?
N4 C19 C20 N2 5.3(5) . . . . ?
N4 C19 C20 C21 -174.9(3) . . . . ?
N4 C19 C24 C23 174.3(4) . . . . ?
N4 C19 C24 C25 -4.3(7) . . . . ?
N4 C27 C26 C25 -2.1(9) . . . . ?
N5 C1 C2 C3 -0.1(7) . . . . ?
N6 C10 C11 C12 -178.7(3) . . . . ?
C16 N1 C15 C10 -177.3(3) . . . . ?
C16 N1 C15 C14 2.4(5) . . . . ?
C16 C17 C18 C14 1.5(5) . . . . ?
C17 C18 C14 C15 0.5(5) . . . . ?
C17 C18 C14 C13 -179.3(4) . . . . ?
C15 N1 C16 C17 -0.2(5) . . . . ?
C15 C10 C11 C12 0.9(6) . . . . ?
C15 C14 C13 C12 1.9(5) . . . . ?
C7 C6 C5 N5 178.8(3) . . . . ?
C7 C6 C5 C4 -1.3(5) . . . . ?
C10 C15 C14 C18 177.1(3) . . . . ?
C10 C15 C14 C13 -3.0(5) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C4 C3 C2 C1 -0.2(6) . . . . ?
C4 C9 C8 C7 -0.3(6) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C18 C14 C13 C12 -178.3(4) . . . . ?
C5 N5 C1 C2 2.2(6) . . . . ?
C5 C4 C3 C2 -1.7(6) . . . . ?
C5 C4 C9 C8 -1.4(6) . . . . ?
C3 C4 C5 N5 3.9(5) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
C3 C4 C9 C8 176.6(4) . . . . ?
C9 C4 C5 N5 -177.9(3) . . . . ?
C9 C4 C5 C6 2.2(5) . . . . ?
C9 C4 C3 C2 -179.7(4) . . . . ?
C1 N5 C5 C4 -4.1(5) . . . . ?
C1 N5 C5 C6 175.8(3) . . . . ?
C8 C7 C6 N3 -178.4(3) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
C19 N4 C27 C26 0.9(7) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C19 C24 C23 C22 1.7(8) . . . . ?
C19 C24 C25 C26 2.9(9) . . . . ?
C20 C19 C24 C23 -5.5(7) . . . . ?
C20 C19 C24 C25 176.0(5) . . . . ?
C20 C21 C22 C23 -3.5(7) . . . . ?
C14 C15 C10 N6 -178.7(3) . . . . ?
C14 C15 C10 C11 1.7(5) . . . . ?
C14 C13 C12 C11 0.6(6) . . . . ?
C24 C19 C20 N2 -174.9(4) . . . . ?
C24 C19 C20 C21 4.9(6) . . . . ?
C24 C23 C22 C21 2.8(8) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C27 N4 C19 C20 -177.9(3) . . . . ?
C27 N4 C19 C24 2.3(6) . . . . ?
C23 C24 C25 C26 -175.5(6) . . . . ?
C25 C24 C23 C22 -179.9(5) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C34 C39 C38 C37 0.9(6) . . . . ?
C45 C44 C43 C42 0.1(6) . . . . ?
C45 C40 C41 C42 -0.9(6) . . . . ?
C28 C33 C32 C31 0.3(6) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C44 C45 C40 C41 2.0(5) . . . . ?
C44 C45 B1 C46 -50.8(4) . . . . ?
C44 C45 B1 C34 -168.8(3) . . . . ?
C44 C45 B1 C28 69.2(4) . . . . ?
C44 C43 C42 C41 1.1(5) . . . . ?
C43 C42 C41 C40 -0.7(6) . . . . ?
C51 C46 C47 C48 -2.4(4) . . . . ?
C51 C46 B1 C34 -84.9(4) . . . . ?
C51 C46 B1 C45 153.6(3) . . . . ?
C51 C46 B1 C28 40.1(4) . . . . ?
C51 C50 C49 C48 -0.1(5) . . . . ?
C35 C34 C39 C38 -1.5(5) . . . . ?
C35 C34 B1 C46 -68.2(4) . . . . ?
C35 C34 B1 C45 52.4(4) . . . . ?
C35 C34 B1 C28 167.5(3) . . . . ?
C40 C45 C44 C43 -1.6(5) . . . . ?
C40 C45 B1 C46 135.3(3) . . . . ?
C40 C45 B1 C34 17.3(5) . . . . ?
C40 C45 B1 C28 -104.7(4) . . . . ?
C49 C48 C47 C46 -0.4(5) . . . . ?
C49 C50 C51 C46 -2.9(5) . . . . ?
C47 C46 C51 C50 4.1(5) . . . . ?
C47 C46 B1 C34 94.1(3) . . . . ?
C47 C46 B1 C45 -27.4(4) . . . . ?
C47 C46 B1 C28 -140.9(3) . . . . ?
C47 C48 C49 C50 1.8(5) . . . . ?
C39 C34 C35 C36 1.1(5) . . . . ?
C39 C34 B1 C46 108.9(4) . . . . ?
C39 C34 B1 C45 -130.5(3) . . . . ?
C39 C34 B1 C28 -15.4(5) . . . . ?
C39 C38 C37 C36 0.3(6) . . . . ?
C33 C28 C29 C30 -1.4(5) . . . . ?
C33 C28 B1 C46 23.5(4) . . . . ?
C33 C28 B1 C34 144.2(3) . . . . ?
C33 C28 B1 C45 -95.0(4) . . . . ?
C33 C32 C31 C30 -0.3(6) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
C29 C28 B1 C46 -165.8(3) . . . . ?
C29 C28 B1 C34 -45.2(4) . . . . ?
C29 C28 B1 C45 75.6(4) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C38 C37 C36 C35 -0.7(6) . . . . ?
B1 C46 C51 C50 -176.9(3) . . . . ?
B1 C46 C47 C48 178.5(3) . . . . ?
B1 C34 C35 C36 178.5(3) . . . . ?
B1 C34 C39 C38 -178.7(3) . . . . ?
B1 C45 C44 C43 -176.1(3) . . . . ?
B1 C45 C40 C41 176.1(3) . . . . ?
B1 C28 C33 C32 171.7(3) . . . . ?
B1 C28 C29 C30 -172.8(3) . . . . ?
C56 C57 C52 C53 -2.7(15) . . . . ?
C56 C57 B2 C70 21.9(15) . . . . ?
C56 C57 B2 C69 -102.9(11) . . . . ?
C56 C57 B2 C63 148.0(8) . . . . ?
C56 C55 C54 C53 0.7(17) . . . . ?
C73 C74 C75 C70 1.0(14) . . . . ?
C71 C70 B2 C57 107.5(12) . . . . ?
C71 C70 B2 C69 -128.0(11) . . . . ?
C71 C70 B2 C63 -9.6(16) . . . . ?
C66 C67 C68 C69 -3.2(13) . . . . ?
C74 C73 C72 C71 2.5(16) . . . . ?
C74 C75 C70 C71 -1.0(13) . . . . ?
C74 C75 C70 B2 179.4(10) . . . . ?
C75 C70 B2 C57 -73.0(13) . . . . ?
C75 C70 B2 C69 51.5(14) . . . . ?
C75 C70 B2 C63 169.9(8) . . . . ?
C72 C73 C74 C75 -1.7(15) . . . . ?
C72 C71 C70 C75 1.9(13) . . . . ?
C72 C71 C70 B2 -178.6(11) . . . . ?
C70 C71 C72 C73 -2.7(16) . . . . ?
C70 B2 C63 C62 -90.9(11) . . . . ?
C70 B2 C63 C58 76.0(12) . . . . ?
C64 C69 C68 C67 1.4(13) . . . . ?
C64 C69 B2 C70 -174.8(10) . . . . ?
C64 C69 B2 C57 -51.3(15) . . . . ?
C64 C69 B2 C63 58.0(12) . . . . ?
C57 C56 C55 C54 0.9(18) . . . . ?
C57 B2 C63 C62 148.2(6) . . . . ?
C57 B2 C63 C58 -44.9(9) . . . . ?
C67 C66 C65 C64 0.0(13) . . . . ?
C69 C64 C65 C66 -1.8(15) . . . . ?
C69 B2 C63 C62 32.5(9) . . . . ?
C69 B2 C63 C58 -160.6(6) . . . . ?
C68 C69 B2 C70 10.7(16) . . . . ?
C68 C69 B2 C57 134.3(10) . . . . ?
C68 C69 B2 C63 -116.4(9) . . . . ?
C65 C66 C67 C68 2.3(12) . . . . ?
C65 C64 C69 C68 1.2(14) . . . . ?
C65 C64 C69 B2 -173.8(10) . . . . ?
C55 C56 C57 C52 0.0(15) . . . . ?
C55 C56 C57 B2 179.2(11) . . . . ?
C54 C53 C52 C57 4.4(16) . . . . ?
C52 C53 C54 C55 -3.1(16) . . . . ?
C52 C57 B2 C70 -159.0(10) . . . . ?
C52 C57 B2 C69 76.2(14) . . . . ?
C52 C57 B2 C63 -32.9(12) . . . . ?
B2 C57 C52 C53 178.1(11) . . . . ?
B2 C69 C68 C67 176.3(10) . . . . ?
B2 C63 C58 C59 -169.2(6) . . . . ?
C71A C70A B0AA C69A -130.8(14) . . . . ?
C71A C70A B0AA C57A 109.0(15) . . . . ?
C71A C70A B0AA C63 -13.4(17) . . . . ?
C71A C70A C75A C74A 0.3(17) . . . . ?
C70A C71A C72A C73A 3(2) . . . . ?
C70A B0AA C69A C64A -162.4(13) . . . . ?
C70A B0AA C69A C68A 22(2) . . . . ?
C70A B0AA C57A C52A -163.2(12) . . . . ?
C70A B0AA C57A C56A 12(2) . . . . ?
C70A B0AA C63 C62 -98.5(10) . . . . ?
C70A B0AA C63 C58 92.2(10) . . . . ?
C67A C66A C65A C64A 2.4(19) . . . . ?
C67A C68A C69A C64A -2(2) . . . . ?
C67A C68A C69A B0AA 173.9(14) . . . . ?
B0AA C70A C75A C74A 177.5(12) . . . . ?
B0AA C57A C52A C53A -177.5(15) . . . . ?
B0AA C57A C56A C55A -178.9(15) . . . . ?
B0AA C63 C58 C59 168.6(6) . . . . ?
C74A C73A C72A C71A -3.5(17) . . . . ?
C73A C74A C75A C70A -1.2(19) . . . . ?
C65A C64A C69A C68A 4.2(19) . . . . ?
C65A C64A C69A B0AA -172.4(13) . . . . ?
C65A C66A C67A C68A -1(2) . . . . ?
C69A C64A C65A C66A -4.5(19) . . . . ?
C69A C68A C67A C66A 1(2) . . . . ?
C69A B0AA C57A C52A 80.0(17) . . . . ?
C69A B0AA C57A C56A -104.8(16) . . . . ?
C69A B0AA C63 C62 14.3(12) . . . . ?
C69A B0AA C63 C58 -154.9(9) . . . . ?
C57A B0AA C69A C64A -44.5(19) . . . . ?
C57A B0AA C69A C68A 139.4(14) . . . . ?
C57A B0AA C63 C62 145.0(9) . . . . ?
C57A B0AA C63 C58 -24.2(12) . . . . ?
C57A C52A C53A C54A -3(2) . . . . ?
C57A C56A C55A C54A -3(3) . . . . ?
C52A C57A C56A C55A -3(2) . . . . ?
C56A C57A C52A C53A 7(2) . . . . ?
C72A C71A C70A B0AA -178.6(13) . . . . ?
C72A C71A C70A C75A -1.3(19) . . . . ?
C53A C54A C55A C56A 7(3) . . . . ?
C55A C54A C53A C52A -4(3) . . . . ?
C75A C70A B0AA C69A 52.2(17) . . . . ?
C75A C70A B0AA C57A -68.0(17) . . . . ?
C75A C70A B0AA C63 169.6(10) . . . . ?
C75A C74A C73A C72A 2.7(18) . . . . ?
C62 C61 C60 C59 -2.4(6) . . . . ?
C62 C63 C58 C59 -1.3(8) . . . . ?
C61 C62 C63 B2 167.9(5) . . . . ?
C61 C62 C63 B0AA -169.9(6) . . . . ?
C61 C62 C63 C58 0.1(7) . . . . ?
C61 C60 C59 C58 1.2(7) . . . . ?
C63 B0AA C69A C64A 88.5(14) . . . . ?
C63 B0AA C69A C68A -87.5(17) . . . . ?
C63 B0AA C57A C52A -51.1(15) . . . . ?
C63 B0AA C57A C56A 124.1(14) . . . . ?
C63 C62 C61 C60 1.7(6) . . . . ?
C63 C58 C59 C60 0.6(8) . . . . ?

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

data_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1549834'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H64 B2 Fe N6'
_chemical_formula_weight         1126.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2941(4)
_cell_length_b                   33.9568(11)
_cell_length_c                   19.0280(8)
_cell_angle_alpha                90
_cell_angle_beta                 129.852(3)
_cell_angle_gamma                90
_cell_volume                     6098.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.0102
_cell_measurement_theta_min      2.8043
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31032
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7203
_reflns_number_total             9577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C73(H73), C102(H102), C122(H122), C186(H186), C211(H211),
 C213(H213), C215(H215), C236(H236), C238(H238), C246(H246), C269(H269),
 C270(H270), C272(H272), C301(H301), C308(H308), C310(H310), C317(H317),
 C46(H46), C53(H53), C54(H54), C60(H60), C67(H67), C80(H80), C97(H97), C98(H98),
  C101(H101), C129(H129), C147(H147), C168(H168), C183(H183), C203(H203),
 C222(H222), C241(H241), C265(H265), C288(H288), C300(H300), C331(H331),
 C32(H32), C61(H61), C139(H139), C152(H152), C159(H159), C181(H181), C188(H188),
  C195(H195), C197(H197), C220(H220), C255(H255), C260(H260), C271(H271),
 C286(H286), C297(H297), C311(H311), C315(H315), C321(H321), C330(H330),
 C345(H345)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.92167(8) -0.15450(2) -0.22942(5) 0.0164(2) Uani 1 1 d . . . . .
N2 N -0.8472(4) -0.17778(11) -0.1059(3) 0.0155(9) Uani 1 1 d . . . . .
H2A H -0.909156 -0.195981 -0.114616 0.019 Uiso 1 1 calc R . . . .
H2B H -0.762130 -0.189758 -0.077842 0.019 Uiso 1 1 calc R . . . .
N5 N -1.0046(5) -0.12789(11) -0.3459(3) 0.0203(10) Uani 1 1 d . . . . .
N3 N -1.1112(5) -0.14091(11) -0.2640(3) 0.0192(10) Uani 1 1 d . . . . .
H3A H -1.166398 -0.162847 -0.284305 0.023 Uiso 1 1 calc R . . . .
H3B H -1.097939 -0.131646 -0.214056 0.023 Uiso 1 1 calc R . . . .
N1 N -0.7484(4) -0.16984(11) -0.2055(3) 0.0156(10) Uani 1 1 d . . . . .
N4 N -0.8504(4) -0.10501(11) -0.1588(3) 0.0188(10) Uani 1 1 d . . . . .
N6 N -0.9913(5) -0.20781(11) -0.2905(3) 0.0220(10) Uani 1 1 d . . . . .
H6A H -1.027058 -0.221405 -0.268115 0.026 Uiso 1 1 calc R . . . .
H6B H -1.061559 -0.204721 -0.351878 0.026 Uiso 1 1 calc R . . . .
C55 C -0.8738(6) -0.22969(14) -0.2730(3) 0.0183(12) Uani 1 1 d . . . . .
C64 C -0.8317(5) -0.14587(13) -0.0500(3) 0.0161(11) Uani 1 1 d . . . . .
C68 C -0.5063(6) -0.20232(15) -0.1691(4) 0.0256(13) Uani 1 1 d . . . . .
H68 H -0.424171 -0.212730 -0.157107 0.031 Uiso 1 1 calc R . . . .
C73 C -0.6320(6) -0.14920(14) -0.1669(3) 0.0215(13) Uani 1 1 d . . . . .
H73 H -0.631021 -0.122620 -0.150906 0.026 Uiso 1 1 calc R . . . .
C78 C -0.7470(6) -0.20841(14) -0.2281(3) 0.0158(12) Uani 1 1 d . . . . .
C102 C -0.5088(6) -0.16420(15) -0.1478(4) 0.0236(13) Uani 1 1 d . . . . .
H102 H -0.428002 -0.147863 -0.120370 0.028 Uiso 1 1 calc R . . . .
C120 C -0.6268(6) -0.22612(15) -0.2089(3) 0.0223(13) Uani 1 1 d . . . . .
C122 C -0.8173(6) -0.15084(15) 0.0271(3) 0.0250(13) Uani 1 1 d . . . . .
H122 H -0.818742 -0.176476 0.046444 0.030 Uiso 1 1 calc R . . . .
C133 C -0.8281(5) -0.10789(14) -0.0780(3) 0.0165(11) Uani 1 1 d . . . . .
C186 C -0.8411(6) -0.06926(14) -0.1836(4) 0.0260(13) Uani 1 1 d . . . . .
H186 H -0.856305 -0.066602 -0.239030 0.031 Uiso 1 1 calc R . . . .
C190 C -0.8024(6) -0.07472(15) -0.0244(4) 0.0265(13) Uani 1 1 d . . . . .
C196 C -1.1244(6) -0.10622(13) -0.3793(3) 0.0168(12) Uani 1 1 d . . . . .
C211 C -0.7881(6) -0.08117(17) 0.0549(4) 0.0330(15) Uani 1 1 d . . . . .
H211 H -0.769595 -0.059564 0.092918 0.040 Uiso 1 1 calc R . . . .
C213 C -0.8004(6) -0.11776(16) 0.0767(4) 0.0315(14) Uani 1 1 d . . . . .
H213 H -0.797570 -0.121107 0.127438 0.038 Uiso 1 1 calc R . . . .
C215 C -0.6368(6) -0.26627(15) -0.2327(4) 0.0261(14) Uani 1 1 d . . . . .
H215 H -0.556747 -0.279178 -0.219135 0.031 Uiso 1 1 calc R . . . .
C236 C -1.2957(6) -0.08978(14) -0.3617(4) 0.0258(13) Uani 1 1 d . . . . .
H236 H -1.332506 -0.092762 -0.330735 0.031 Uiso 1 1 calc R . . . .
C238 C -1.1318(7) -0.07958(15) -0.4995(4) 0.0327(15) Uani 1 1 d . . . . .
H238 H -1.171641 -0.062522 -0.550261 0.039 Uiso 1 1 calc R . . . .
C246 C -0.8809(7) -0.26815(15) -0.2965(4) 0.0275(14) Uani 1 1 d . . . . .
H246 H -0.966929 -0.282439 -0.327435 0.033 Uiso 1 1 calc R . . . .
C250 C -1.1901(6) -0.08106(14) -0.4550(4) 0.0230(13) Uani 1 1 d . . . . .
C252 C -1.1809(6) -0.11115(13) -0.3354(3) 0.0188(12) Uani 1 1 d . . . . .
C269 C -0.7912(6) -0.03799(15) -0.0530(4) 0.0299(14) Uani 1 1 d . . . . .
H269 H -0.770626 -0.015038 -0.017824 0.036 Uiso 1 1 calc R . . . .
C270 C -1.3074(6) -0.05936(14) -0.4804(4) 0.0286(14) Uani 1 1 d . . . . .
H270 H -1.352315 -0.041468 -0.530261 0.034 Uiso 1 1 calc R . . . .
C272 C -1.0208(6) -0.10214(17) -0.4700(4) 0.0310(14) Uani 1 1 d . . . . .
H272 H -0.984952 -0.102358 -0.501779 0.037 Uiso 1 1 calc R . . . .
C301 C -1.3582(7) -0.06354(15) -0.4345(4) 0.0349(16) Uani 1 1 d . . . . .
H301 H -1.437343 -0.048323 -0.452654 0.042 Uiso 1 1 calc R . . . .
C308 C -0.8098(7) -0.03546(16) -0.1314(4) 0.0367(16) Uani 1 1 d . . . . .
H308 H -0.801585 -0.010693 -0.150862 0.044 Uiso 1 1 calc R . . . .
C310 C -0.7596(7) -0.28651(15) -0.2746(4) 0.0292(14) Uani 1 1 d . . . . .
H310 H -0.763860 -0.313485 -0.289413 0.035 Uiso 1 1 calc R . . . .
C317 C -0.9571(6) -0.12568(16) -0.3913(4) 0.0278(14) Uani 1 1 d . . . . .
H317 H -0.875895 -0.140695 -0.369957 0.033 Uiso 1 1 calc R . . . .
C21 C -0.3403(6) -0.21459(13) -0.2992(3) 0.0153(12) Uani 1 1 d . . . . .
C46 C -0.6951(6) -0.21965(14) -0.5519(3) 0.0208(12) Uani 1 1 d . . . . .
H46 H -0.659409 -0.219199 -0.583773 0.025 Uiso 1 1 calc R . . . .
C51 C -0.6028(5) -0.22825(13) -0.4590(3) 0.0141(11) Uani 1 1 d . . . . .
C53 C -0.4885(6) -0.35428(14) -0.4374(4) 0.0264(13) Uani 1 1 d . . . . .
H53 H -0.518025 -0.371923 -0.485487 0.032 Uiso 1 1 calc R . . . .
C54 C -0.3325(7) -0.17827(17) -0.5230(4) 0.0328(15) Uani 1 1 d . . . . .
H54 H -0.347933 -0.152192 -0.545732 0.039 Uiso 1 1 calc R . . . .
C60 C -0.4162(6) -0.34286(15) -0.2893(4) 0.0297(14) Uani 1 1 d . . . . .
H60 H -0.395347 -0.352410 -0.234899 0.036 Uiso 1 1 calc R . . . .
C67 C -0.1374(6) -0.20721(14) -0.1369(4) 0.0207(12) Uani 1 1 d . . . . .
H67 H -0.052605 -0.218064 -0.083086 0.025 Uiso 1 1 calc R . . . .
C80 C -0.4040(6) -0.30263(14) -0.2995(4) 0.0247(13) Uani 1 1 d . . . . .
H80 H -0.376111 -0.285238 -0.251424 0.030 Uiso 1 1 calc R . . . .
C97 C -0.1852(6) -0.17099(14) -0.1320(4) 0.0206(12) Uani 1 1 d . . . . .
H97 H -0.134493 -0.156852 -0.076060 0.025 Uiso 1 1 calc R . . . .
C98 C -0.3847(6) -0.17743(13) -0.2930(3) 0.0152(11) Uani 1 1 d . . . . .
H98 H -0.469258 -0.166358 -0.346549 0.018 Uiso 1 1 calc R . . . .
C101 C -0.2103(6) -0.22759(14) -0.2180(3) 0.0178(12) Uani 1 1 d . . . . .
H101 H -0.171077 -0.251452 -0.219099 0.021 Uiso 1 1 calc R . . . .
C118 C -0.3696(6) -0.22846(14) -0.4466(3) 0.0203(12) Uani 1 1 d . . . . .
C127 C -0.4307(5) -0.28698(14) -0.3769(3) 0.0178(12) Uani 1 1 d . . . . .
C129 C -0.4753(6) -0.31436(13) -0.4460(4) 0.0214(13) Uani 1 1 d . . . . .
H129 H -0.497319 -0.305169 -0.500987 0.026 Uiso 1 1 calc R . . . .
C147 C -0.8938(6) -0.21235(14) -0.5565(4) 0.0255(13) Uani 1 1 d . . . . .
H147 H -0.990661 -0.205960 -0.589235 0.031 Uiso 1 1 calc R . . . .
C168 C -0.3884(6) -0.19021(15) -0.4817(4) 0.0250(13) Uani 1 1 d . . . . .
H168 H -0.441522 -0.171741 -0.477076 0.030 Uiso 1 1 calc R . . . .
C183 C -0.3092(6) -0.15641(14) -0.2117(4) 0.0210(13) Uani 1 1 d . . . . .
H183 H -0.343574 -0.131515 -0.210788 0.025 Uiso 1 1 calc R . . . .
C203 C -0.8370(6) -0.21171(15) -0.5997(4) 0.0268(13) Uani 1 1 d . . . . .
H203 H -0.896140 -0.205743 -0.663196 0.032 Uiso 1 1 calc R . . . .
C222 C -0.8088(6) -0.22230(15) -0.4660(4) 0.0257(13) Uani 1 1 d . . . . .
H222 H -0.847053 -0.223954 -0.435744 0.031 Uiso 1 1 calc R . . . .
C241 C -0.6676(6) -0.22991(13) -0.4188(4) 0.0194(12) Uani 1 1 d . . . . .
H241 H -0.610381 -0.236653 -0.355863 0.023 Uiso 1 1 calc R . . . .
C265 C -0.2542(7) -0.20453(19) -0.5307(4) 0.0405(17) Uani 1 1 d . . . . .
H265 H -0.215405 -0.196656 -0.558517 0.049 Uiso 1 1 calc R . . . .
C288 C -0.2898(5) -0.25367(16) -0.4561(3) 0.0224(12) Uani 1 1 d . . . . .
H288 H -0.272920 -0.279802 -0.433413 0.027 Uiso 1 1 calc R . . . .
C300 C -0.4586(6) -0.36817(15) -0.3585(4) 0.0319(14) Uani 1 1 d . . . . .
H300 H -0.467413 -0.395484 -0.352252 0.038 Uiso 1 1 calc R . . . .
C331 C -0.2340(6) -0.24195(17) -0.4977(4) 0.0299(14) Uani 1 1 d . . . . .
H331 H -0.181168 -0.260227 -0.503119 0.036 Uiso 1 1 calc R . . . .
B7 B -0.4353(7) -0.23988(15) -0.3961(4) 0.0172(13) Uani 1 1 d . . . . .
C32 C -0.6682(6) -0.12096(15) -0.3780(4) 0.0281(14) Uani 1 1 d . . . . .
H32 H -0.674963 -0.146477 -0.360533 0.034 Uiso 1 1 calc R . . . .
C48 C -0.4337(6) -0.03310(14) -0.1605(4) 0.0244(13) Uani 1 1 d . . . . .
C61 C -0.6155(6) -0.09010(14) -0.3175(4) 0.0215(12) Uani 1 1 d . . . . .
H61 H -0.587512 -0.095196 -0.258872 0.026 Uiso 1 1 calc R . . . .
C76 C -0.6858(6) 0.00396(13) -0.2823(3) 0.0174(12) Uani 1 1 d . . . . .
C93 C -0.6000(6) -0.05147(14) -0.3365(4) 0.0221(12) Uani 1 1 d . . . . .
C139 C -0.4925(6) 0.05934(14) -0.2847(3) 0.0246(13) Uani 1 1 d . . . . .
H139 H -0.557347 0.068270 -0.276842 0.029 Uiso 1 1 calc R . . . .
C149 C -0.4694(6) 0.01922(14) -0.2812(3) 0.0221(13) Uani 1 1 d . . . . .
C152 C -0.4693(7) -0.04199(15) -0.1059(4) 0.0315(14) Uani 1 1 d . . . . .
H152 H -0.562005 -0.035400 -0.128797 0.038 Uiso 1 1 calc R . . . .
C159 C -0.3788(8) -0.05981(16) -0.0203(4) 0.0387(17) Uani 1 1 d . . . . .
H159 H -0.409141 -0.064706 0.013880 0.046 Uiso 1 1 calc R . . . .
C181 C -0.6480(6) -0.04709(15) -0.4257(4) 0.0281(14) Uani 1 1 d . . . . .
H181 H -0.644421 -0.021645 -0.444904 0.034 Uiso 1 1 calc R . . . .
C188 C -0.8245(6) -0.00520(15) -0.3571(4) 0.0266(14) Uani 1 1 d . . . . .
H188 H -0.840532 -0.024785 -0.398475 0.032 Uiso 1 1 calc R . . . .
C195 C -0.9197(8) 0.04121(16) -0.3142(5) 0.0401(17) Uani 1 1 d . . . . .
H195 H -0.998150 0.053973 -0.325151 0.048 Uiso 1 1 calc R . . . .
C197 C -0.7109(6) -0.11469(15) -0.4633(4) 0.0274(13) Uani 1 1 d . . . . .
H197 H -0.747702 -0.135881 -0.505566 0.033 Uiso 1 1 calc R . . . .
C220 C -0.4257(6) 0.08726(15) -0.2990(4) 0.0299(14) Uani 1 1 d . . . . .
H220 H -0.445393 0.114439 -0.300529 0.036 Uiso 1 1 calc R . . . .
C255 C -0.6720(7) 0.03180(14) -0.2234(4) 0.0295(14) Uani 1 1 d . . . . .
H255 H -0.578997 0.038079 -0.169428 0.035 Uiso 1 1 calc R . . . .
C260 C -0.7009(7) -0.07818(16) -0.4878(4) 0.0339(15) Uani 1 1 d . . . . .
H260 H -0.729659 -0.073808 -0.546901 0.041 Uiso 1 1 calc R . . . .
C271 C -0.7834(7) 0.05085(16) -0.2378(4) 0.0338(15) Uani 1 1 d . . . . .
H271 H -0.766860 0.070287 -0.195973 0.041 Uiso 1 1 calc R . . . .
C286 C -0.3325(7) 0.07588(17) -0.3107(4) 0.0415(17) Uani 1 1 d . . . . .
H286 H -0.285042 0.094941 -0.319039 0.050 Uiso 1 1 calc R . . . .
C297 C -0.2975(7) -0.04378(17) -0.1221(4) 0.0353(15) Uani 1 1 d . . . . .
H297 H -0.266188 -0.038706 -0.155709 0.042 Uiso 1 1 calc R . . . .
C311 C -0.9422(7) 0.01288(16) -0.3749(4) 0.0337(15) Uani 1 1 d . . . . .
H311 H -1.035634 0.005906 -0.427374 0.040 Uiso 1 1 calc R . . . .
C315 C -0.2455(9) -0.07019(17) 0.0138(5) 0.0460(18) Uani 1 1 d . . . . .
H315 H -0.182902 -0.083073 0.071371 0.055 Uiso 1 1 calc R . . . .
C321 C -0.3745(6) 0.00899(16) -0.2953(4) 0.0322(15) Uani 1 1 d . . . . .
H321 H -0.355049 -0.018161 -0.294504 0.039 Uiso 1 1 calc R . . . .
C330 C -0.3074(8) 0.03595(18) -0.3104(5) 0.051(2) Uani 1 1 d . . . . .
H330 H -0.244845 0.027320 -0.320445 0.061 Uiso 1 1 calc R . . . .
C345 C -0.2029(8) -0.06177(19) -0.0360(4) 0.0509(19) Uani 1 1 d . . . . .
H345 H -0.109484 -0.068131 -0.012127 0.061 Uiso 1 1 calc R . . . .
B5 B -0.5478(7) -0.01526(16) -0.2654(4) 0.0215(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.057(4) . ?
Fe1 N5 1.968(4) . ?
Fe1 N3 2.028(4) . ?
Fe1 N1 1.942(4) . ?
Fe1 N4 1.972(4) . ?
Fe1 N6 2.021(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C64 1.443(6) . ?
N5 C196 1.383(6) . ?
N5 C317 1.319(6) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C252 1.452(6) . ?
N1 C73 1.316(6) . ?
N1 C78 1.382(6) . ?
N4 C133 1.382(6) . ?
N4 C186 1.334(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C55 1.460(6) . ?
C55 C78 1.406(7) . ?
C55 C246 1.365(7) . ?
C64 C122 1.370(6) . ?
C64 C133 1.407(6) . ?
C68 H68 0.9500 . ?
C68 C102 1.362(7) . ?
C68 C120 1.408(7) . ?
C73 H73 0.9500 . ?
C73 C102 1.407(7) . ?
C78 C120 1.410(7) . ?
C102 H102 0.9500 . ?
C120 C215 1.417(7) . ?
C122 H122 0.9500 . ?
C122 C213 1.395(7) . ?
C133 C190 1.413(7) . ?
C186 H186 0.9500 . ?
C186 C308 1.401(7) . ?
C190 C211 1.419(7) . ?
C190 C269 1.403(7) . ?
C196 C250 1.402(7) . ?
C196 C252 1.397(6) . ?
C211 H211 0.9500 . ?
C211 C213 1.349(7) . ?
C213 H213 0.9500 . ?
C215 H215 0.9500 . ?
C215 C310 1.358(8) . ?
C236 H236 0.9500 . ?
C236 C252 1.366(7) . ?
C236 C301 1.393(7) . ?
C238 H238 0.9500 . ?
C238 C250 1.418(7) . ?
C238 C272 1.335(8) . ?
C246 H246 0.9500 . ?
C246 C310 1.411(8) . ?
C250 C270 1.401(7) . ?
C269 H269 0.9500 . ?
C269 C308 1.359(7) . ?
C270 H270 0.9500 . ?
C270 C301 1.368(7) . ?
C272 H272 0.9500 . ?
C272 C317 1.411(7) . ?
C301 H301 0.9500 . ?
C308 H308 0.9500 . ?
C310 H310 0.9500 . ?
C317 H317 0.9500 . ?
C21 C98 1.409(6) . ?
C21 C101 1.404(7) . ?
C21 B7 1.656(7) . ?
C46 H46 0.9500 . ?
C46 C51 1.388(7) . ?
C46 C203 1.381(7) . ?
C51 C241 1.414(6) . ?
C51 B7 1.634(8) . ?
C53 H53 0.9500 . ?
C53 C129 1.388(7) . ?
C53 C300 1.380(7) . ?
C54 H54 0.9500 . ?
C54 C168 1.394(7) . ?
C54 C265 1.387(8) . ?
C60 H60 0.9500 . ?
C60 C80 1.402(7) . ?
C60 C300 1.365(7) . ?
C67 H67 0.9500 . ?
C67 C97 1.392(7) . ?
C67 C101 1.375(7) . ?
C80 H80 0.9500 . ?
C80 C127 1.392(7) . ?
C97 H97 0.9500 . ?
C97 C183 1.380(7) . ?
C98 H98 0.9500 . ?
C98 C183 1.388(7) . ?
C101 H101 0.9500 . ?
C118 C168 1.411(7) . ?
C118 C288 1.398(7) . ?
C118 B7 1.648(7) . ?
C127 C129 1.403(6) . ?
C127 B7 1.634(7) . ?
C129 H129 0.9500 . ?
C147 H147 0.9500 . ?
C147 C203 1.378(7) . ?
C147 C222 1.367(8) . ?
C168 H168 0.9500 . ?
C183 H183 0.9500 . ?
C203 H203 0.9500 . ?
C222 H222 0.9500 . ?
C222 C241 1.374(7) . ?
C241 H241 0.9500 . ?
C265 H265 0.9500 . ?
C265 C331 1.368(8) . ?
C288 H288 0.9500 . ?
C288 C331 1.397(7) . ?
C300 H300 0.9500 . ?
C331 H331 0.9500 . ?
C32 H32 0.9500 . ?
C32 C61 1.373(7) . ?
C32 C197 1.366(7) . ?
C48 C152 1.395(7) . ?
C48 C297 1.378(8) . ?
C48 B5 1.653(8) . ?
C61 H61 0.9500 . ?
C61 C93 1.405(7) . ?
C76 C188 1.385(7) . ?
C76 C255 1.391(6) . ?
C76 B5 1.646(8) . ?
C93 C181 1.402(7) . ?
C93 B5 1.626(7) . ?
C139 H139 0.9500 . ?
C139 C149 1.385(7) . ?
C139 C220 1.391(7) . ?
C149 C321 1.399(7) . ?
C149 B5 1.661(7) . ?
C152 H152 0.9500 . ?
C152 C159 1.390(8) . ?
C159 H159 0.9500 . ?
C159 C315 1.366(9) . ?
C181 H181 0.9500 . ?
C181 C260 1.395(7) . ?
C188 H188 0.9500 . ?
C188 C311 1.400(8) . ?
C195 H195 0.9500 . ?
C195 C271 1.381(9) . ?
C195 C311 1.388(8) . ?
C197 H197 0.9500 . ?
C197 C260 1.358(7) . ?
C220 H220 0.9500 . ?
C220 C286 1.356(8) . ?
C255 H255 0.9500 . ?
C255 C271 1.374(8) . ?
C260 H260 0.9500 . ?
C271 H271 0.9500 . ?
C286 H286 0.9500 . ?
C286 C330 1.390(8) . ?
C297 H297 0.9500 . ?
C297 C345 1.403(8) . ?
C311 H311 0.9500 . ?
C315 H315 0.9500 . ?
C315 C345 1.375(8) . ?
C321 H321 0.9500 . ?
C321 C330 1.380(7) . ?
C330 H330 0.9500 . ?
C345 H345 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N2 173.52(16) . . ?
N5 Fe1 N3 82.65(16) . . ?
N5 Fe1 N4 93.40(16) . . ?
N5 Fe1 N6 92.33(16) . . ?
N3 Fe1 N2 92.03(15) . . ?
N1 Fe1 N2 90.60(16) . . ?
N1 Fe1 N5 94.96(16) . . ?
N1 Fe1 N3 175.43(17) . . ?
N1 Fe1 N4 97.29(17) . . ?
N1 Fe1 N6 83.76(16) . . ?
N4 Fe1 N2 82.57(15) . . ?
N4 Fe1 N3 86.76(16) . . ?
N4 Fe1 N6 174.05(16) . . ?
N6 Fe1 N2 91.58(15) . . ?
N6 Fe1 N3 92.42(17) . . ?
Fe1 N2 H2A 110.1 . . ?
Fe1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.5 . . ?
C64 N2 Fe1 107.8(3) . . ?
C64 N2 H2A 110.1 . . ?
C64 N2 H2B 110.1 . . ?
C196 N5 Fe1 113.1(3) . . ?
C317 N5 Fe1 129.5(4) . . ?
C317 N5 C196 117.2(4) . . ?
Fe1 N3 H3A 109.9 . . ?
Fe1 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
C252 N3 Fe1 109.1(3) . . ?
C252 N3 H3A 109.9 . . ?
C252 N3 H3B 109.9 . . ?
C73 N1 Fe1 128.7(3) . . ?
C73 N1 C78 116.9(4) . . ?
C78 N1 Fe1 114.3(3) . . ?
C133 N4 Fe1 112.5(3) . . ?
C186 N4 Fe1 129.5(4) . . ?
C186 N4 C133 117.2(4) . . ?
Fe1 N6 H6A 109.8 . . ?
Fe1 N6 H6B 109.8 . . ?
H6A N6 H6B 108.2 . . ?
C55 N6 Fe1 109.4(3) . . ?
C55 N6 H6A 109.8 . . ?
C55 N6 H6B 109.8 . . ?
C78 C55 N6 115.3(4) . . ?
C246 C55 N6 124.5(5) . . ?
C246 C55 C78 120.2(5) . . ?
C122 C64 N2 124.2(4) . . ?
C122 C64 C133 120.3(4) . . ?
C133 C64 N2 115.5(4) . . ?
C102 C68 H68 120.3 . . ?
C102 C68 C120 119.3(5) . . ?
C120 C68 H68 120.3 . . ?
N1 C73 H73 118.1 . . ?
N1 C73 C102 123.8(5) . . ?
C102 C73 H73 118.1 . . ?
N1 C78 C55 116.5(4) . . ?
N1 C78 C120 123.0(5) . . ?
C55 C78 C120 120.6(4) . . ?
C68 C102 C73 119.5(5) . . ?
C68 C102 H102 120.2 . . ?
C73 C102 H102 120.2 . . ?
C68 C120 C78 117.4(5) . . ?
C68 C120 C215 124.8(5) . . ?
C78 C120 C215 117.7(5) . . ?
C64 C122 H122 120.4 . . ?
C64 C122 C213 119.1(5) . . ?
C213 C122 H122 120.4 . . ?
N4 C133 C64 117.0(4) . . ?
N4 C133 C190 122.7(4) . . ?
C64 C133 C190 120.3(4) . . ?
N4 C186 H186 118.6 . . ?
N4 C186 C308 122.8(5) . . ?
C308 C186 H186 118.6 . . ?
C133 C190 C211 117.6(5) . . ?
C269 C190 C133 117.4(5) . . ?
C269 C190 C211 125.1(5) . . ?
N5 C196 C250 122.6(4) . . ?
N5 C196 C252 116.9(4) . . ?
C252 C196 C250 120.5(5) . . ?
C190 C211 H211 119.8 . . ?
C213 C211 C190 120.5(5) . . ?
C213 C211 H211 119.8 . . ?
C122 C213 H213 119.0 . . ?
C211 C213 C122 122.0(5) . . ?
C211 C213 H213 119.0 . . ?
C120 C215 H215 119.6 . . ?
C310 C215 C120 120.8(5) . . ?
C310 C215 H215 119.6 . . ?
C252 C236 H236 120.5 . . ?
C252 C236 C301 119.1(5) . . ?
C301 C236 H236 120.5 . . ?
C250 C238 H238 120.0 . . ?
C272 C238 H238 120.0 . . ?
C272 C238 C250 120.0(5) . . ?
C55 C246 H246 120.2 . . ?
C55 C246 C310 119.5(5) . . ?
C310 C246 H246 120.2 . . ?
C196 C250 C238 117.1(5) . . ?
C270 C250 C196 117.6(4) . . ?
C270 C250 C238 125.3(5) . . ?
C196 C252 N3 115.0(4) . . ?
C236 C252 N3 124.3(4) . . ?
C236 C252 C196 120.7(5) . . ?
C190 C269 H269 120.2 . . ?
C308 C269 C190 119.6(5) . . ?
C308 C269 H269 120.2 . . ?
C250 C270 H270 119.5 . . ?
C301 C270 C250 121.0(5) . . ?
C301 C270 H270 119.5 . . ?
C238 C272 H272 120.2 . . ?
C238 C272 C317 119.6(5) . . ?
C317 C272 H272 120.2 . . ?
C236 C301 H301 119.5 . . ?
C270 C301 C236 121.0(5) . . ?
C270 C301 H301 119.5 . . ?
C186 C308 H308 119.9 . . ?
C269 C308 C186 120.2(5) . . ?
C269 C308 H308 119.9 . . ?
C215 C310 C246 121.1(5) . . ?
C215 C310 H310 119.4 . . ?
C246 C310 H310 119.4 . . ?
N5 C317 C272 123.3(5) . . ?
N5 C317 H317 118.3 . . ?
C272 C317 H317 118.3 . . ?
C98 C21 C101 114.7(4) . . ?
C98 C21 B7 121.5(5) . . ?
C101 C21 B7 123.7(4) . . ?
C51 C46 H46 118.8 . . ?
C203 C46 H46 118.8 . . ?
C203 C46 C51 122.5(5) . . ?
C46 C51 C241 114.4(5) . . ?
C46 C51 B7 126.9(4) . . ?
C241 C51 B7 118.5(4) . . ?
C129 C53 H53 120.2 . . ?
C300 C53 H53 120.2 . . ?
C300 C53 C129 119.5(5) . . ?
C168 C54 H54 120.0 . . ?
C265 C54 H54 120.0 . . ?
C265 C54 C168 119.9(5) . . ?
C80 C60 H60 120.4 . . ?
C300 C60 H60 120.4 . . ?
C300 C60 C80 119.2(5) . . ?
C97 C67 H67 119.3 . . ?
C101 C67 H67 119.3 . . ?
C101 C67 C97 121.3(5) . . ?
C60 C80 H80 118.5 . . ?
C127 C80 C60 123.0(5) . . ?
C127 C80 H80 118.5 . . ?
C67 C97 H97 121.3 . . ?
C183 C97 C67 117.4(5) . . ?
C183 C97 H97 121.3 . . ?
C21 C98 H98 118.8 . . ?
C183 C98 C21 122.4(5) . . ?
C183 C98 H98 118.8 . . ?
C21 C101 H101 118.6 . . ?
C67 C101 C21 122.7(4) . . ?
C67 C101 H101 118.6 . . ?
C168 C118 B7 120.0(4) . . ?
C288 C118 C168 114.7(4) . . ?
C288 C118 B7 125.3(4) . . ?
C80 C127 C129 115.1(4) . . ?
C80 C127 B7 124.2(4) . . ?
C129 C127 B7 120.1(4) . . ?
C53 C129 C127 122.8(5) . . ?
C53 C129 H129 118.6 . . ?
C127 C129 H129 118.6 . . ?
C203 C147 H147 120.5 . . ?
C222 C147 H147 120.5 . . ?
C222 C147 C203 119.0(6) . . ?
C54 C168 C118 123.0(5) . . ?
C54 C168 H168 118.5 . . ?
C118 C168 H168 118.5 . . ?
C97 C183 C98 121.2(5) . . ?
C97 C183 H183 119.4 . . ?
C98 C183 H183 119.4 . . ?
C46 C203 H203 119.6 . . ?
C147 C203 C46 120.8(5) . . ?
C147 C203 H203 119.6 . . ?
C147 C222 H222 120.2 . . ?
C147 C222 C241 119.7(5) . . ?
C241 C222 H222 120.2 . . ?
C51 C241 H241 118.2 . . ?
C222 C241 C51 123.5(5) . . ?
C222 C241 H241 118.2 . . ?
C54 C265 H265 120.6 . . ?
C331 C265 C54 118.9(5) . . ?
C331 C265 H265 120.6 . . ?
C118 C288 H288 118.7 . . ?
C331 C288 C118 122.6(5) . . ?
C331 C288 H288 118.7 . . ?
C53 C300 H300 119.8 . . ?
C60 C300 C53 120.3(5) . . ?
C60 C300 H300 119.8 . . ?
C265 C331 C288 120.9(5) . . ?
C265 C331 H331 119.6 . . ?
C288 C331 H331 119.6 . . ?
C51 B7 C21 110.4(4) . . ?
C51 B7 C118 112.0(4) . . ?
C51 B7 C127 104.3(4) . . ?
C118 B7 C21 105.6(4) . . ?
C127 B7 C21 111.1(4) . . ?
C127 B7 C118 113.7(4) . . ?
C61 C32 H32 120.3 . . ?
C197 C32 H32 120.3 . . ?
C197 C32 C61 119.5(5) . . ?
C152 C48 B5 123.4(5) . . ?
C297 C48 C152 113.8(5) . . ?
C297 C48 B5 122.6(4) . . ?
C32 C61 H61 117.8 . . ?
C32 C61 C93 124.5(5) . . ?
C93 C61 H61 117.8 . . ?
C188 C76 C255 114.5(5) . . ?
C188 C76 B5 123.2(4) . . ?
C255 C76 B5 122.2(5) . . ?
C61 C93 B5 122.5(4) . . ?
C181 C93 C61 112.9(5) . . ?
C181 C93 B5 124.2(4) . . ?
C149 C139 H139 118.3 . . ?
C149 C139 C220 123.5(5) . . ?
C220 C139 H139 118.3 . . ?
C139 C149 C321 114.0(5) . . ?
C139 C149 B5 125.2(5) . . ?
C321 C149 B5 120.8(4) . . ?
C48 C152 H152 117.7 . . ?
C48 C152 C159 124.6(6) . . ?
C159 C152 H152 117.7 . . ?
C152 C159 H159 120.5 . . ?
C315 C159 C152 119.0(6) . . ?
C315 C159 H159 120.5 . . ?
C93 C181 H181 118.3 . . ?
C260 C181 C93 123.4(5) . . ?
C260 C181 H181 118.3 . . ?
C76 C188 H188 118.3 . . ?
C76 C188 C311 123.5(5) . . ?
C311 C188 H188 118.3 . . ?
C271 C195 H195 120.0 . . ?
C271 C195 C311 120.0(6) . . ?
C311 C195 H195 120.0 . . ?
C32 C197 H197 120.0 . . ?
C260 C197 C32 120.0(5) . . ?
C260 C197 H197 120.0 . . ?
C139 C220 H220 119.8 . . ?
C286 C220 C139 120.4(5) . . ?
C286 C220 H220 119.8 . . ?
C76 C255 H255 117.7 . . ?
C271 C255 C76 124.6(6) . . ?
C271 C255 H255 117.7 . . ?
C181 C260 H260 120.1 . . ?
C197 C260 C181 119.7(5) . . ?
C197 C260 H260 120.1 . . ?
C195 C271 H271 120.6 . . ?
C255 C271 C195 118.7(5) . . ?
C255 C271 H271 120.6 . . ?
C220 C286 H286 120.5 . . ?
C220 C286 C330 119.0(5) . . ?
C330 C286 H286 120.5 . . ?
C48 C297 H297 118.3 . . ?
C48 C297 C345 123.4(6) . . ?
C345 C297 H297 118.3 . . ?
C188 C311 H311 120.7 . . ?
C195 C311 C188 118.6(6) . . ?
C195 C311 H311 120.7 . . ?
C159 C315 H315 120.4 . . ?
C159 C315 C345 119.3(6) . . ?
C345 C315 H315 120.4 . . ?
C149 C321 H321 118.0 . . ?
C330 C321 C149 123.9(5) . . ?
C330 C321 H321 118.0 . . ?
C286 C330 H330 120.4 . . ?
C321 C330 C286 119.2(6) . . ?
C321 C330 H330 120.4 . . ?
C297 C345 H345 120.1 . . ?
C315 C345 C297 119.9(7) . . ?
C315 C345 H345 120.1 . . ?
C48 B5 C149 109.6(5) . . ?
C76 B5 C48 110.6(4) . . ?
C76 B5 C149 109.3(4) . . ?
C93 B5 C48 107.8(4) . . ?
C93 B5 C76 109.2(4) . . ?
C93 B5 C149 110.3(4) . . ?

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

data_1-173K
_database_code_depnum_ccdc_archive 'CCDC 1549829'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-11-16 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         ?
_chemical_formula_sum            'C75 H64 B2 Fe N6'
_chemical_formula_weight         1126.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3225(5)
_cell_length_b                   34.0360(14)
_cell_length_c                   19.0462(6)
_cell_angle_alpha                90
_cell_angle_beta                 129.769(2)
_cell_angle_gamma                90
_cell_volume                     6139.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1125
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.54

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47109
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             11585
_reflns_number_gt                7433
_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       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11585
_refine_ls_number_parameters     758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.016
_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 0.41911(5) 0.84483(2) 0.73074(3) 0.03961(18) Uani 1 1 d . . . . .
N1 N 0.2452(3) 0.82937(8) 0.70605(18) 0.0418(6) Uani 1 1 d . . . . .
N2 N 0.3449(3) 0.82195(7) 0.60755(18) 0.0431(6) Uani 1 1 d . . . . .
H10A H 0.413073 0.804170 0.617653 0.052 Uiso 1 1 d R U . . .
H10B H 0.261533 0.807670 0.582193 0.052 Uiso 1 1 d R U . . .
N3 N 0.6087(3) 0.85852(8) 0.76597(19) 0.0460(6) Uani 1 1 d . . . . .
H10C H 0.662940 0.835423 0.781427 0.055 Uiso 1 1 d R U . . .
H10D H 0.593600 0.870323 0.714357 0.055 Uiso 1 1 d R U . . .
N4 N 0.3490(3) 0.89442(7) 0.66146(19) 0.0442(6) Uani 1 1 d . . . . .
N5 N 0.5011(3) 0.87097(8) 0.84727(19) 0.0450(6) Uani 1 1 d . . . . .
N6 N 0.4870(3) 0.79110(8) 0.79014(19) 0.0462(6) Uani 1 1 d . . . . .
H10E H 0.529111 0.777143 0.768916 0.055 Uiso 1 1 d R U . . .
H10F H 0.554901 0.794924 0.854176 0.055 Uiso 1 1 d R U . . .
C1 C 0.4538(4) 0.87217(11) 0.8933(2) 0.0551(9) Uani 1 1 d . . . . .
H1A H 0.375033 0.856338 0.873099 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5158(4) 0.89594(12) 0.9709(3) 0.0626(10) Uani 1 1 d . . . . .
H2A H 0.478636 0.895876 1.001817 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6273(4) 0.91872(11) 1.0016(3) 0.0592(10) Uani 1 1 d . . . . .
H3A H 0.668437 0.935011 1.053546 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6827(4) 0.91817(9) 0.9555(2) 0.0513(8) Uani 1 1 d . . . . .
C5 C 0.6176(4) 0.89279(9) 0.8799(2) 0.0447(7) Uani 1 1 d . . . . .
C6 C 0.6749(4) 0.88847(9) 0.8355(2) 0.0453(8) Uani 1 1 d . . . . .
C7 C 0.7878(4) 0.91062(10) 0.8618(3) 0.0576(9) Uani 1 1 d . . . . .
H7A H 0.824204 0.908073 0.830611 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8505(5) 0.93718(11) 0.9349(3) 0.0698(11) Uani 1 1 d . . . . .
H8A H 0.928015 0.952865 0.952228 0.084 Uiso 1 1 calc R U . . .
C9 C 0.8002(5) 0.94051(11) 0.9813(3) 0.0646(10) Uani 1 1 d . . . . .
H9A H 0.844778 0.958081 1.031539 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3708(4) 0.76962(9) 0.7729(2) 0.0437(8) Uani 1 1 d . . . . .
C11 C 0.3779(4) 0.73119(10) 0.7969(2) 0.0542(9) Uani 1 1 d . . . . .
H11A H 0.463852 0.716997 0.828217 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2573(5) 0.71288(11) 0.7750(3) 0.0605(10) Uani 1 1 d . . . . .
H12A H 0.261148 0.685892 0.789135 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1345(5) 0.73339(11) 0.7335(3) 0.0590(10) Uani 1 1 d . . . . .
H13A H 0.054761 0.720538 0.720184 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1244(4) 0.77318(10) 0.7102(2) 0.0492(8) Uani 1 1 d . . . . .
C15 C 0.2453(4) 0.79074(9) 0.7293(2) 0.0434(7) Uani 1 1 d . . . . .
C16 C 0.1289(4) 0.85006(10) 0.6686(2) 0.0450(8) Uani 1 1 d . . . . .
H16A H 0.128194 0.876714 0.653436 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0073(4) 0.83517(11) 0.6499(2) 0.0533(9) Uani 1 1 d . . . . .
H17A H -0.073062 0.851482 0.622943 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0049(4) 0.79720(12) 0.6704(2) 0.0556(9) Uani 1 1 d . . . . .
H18A H -0.077382 0.786810 0.658036 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3262(4) 0.89193(9) 0.5801(2) 0.0437(7) Uani 1 1 d . . . . .
C20 C 0.3297(4) 0.85407(9) 0.5518(2) 0.0450(8) Uani 1 1 d . . . . .
C21 C 0.3158(4) 0.84909(11) 0.4752(2) 0.0530(9) Uani 1 1 d . . . . .
H21A H 0.317379 0.823526 0.455823 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2991(5) 0.88256(12) 0.4252(3) 0.0647(10) Uani 1 1 d . . . . .
H22A H 0.294095 0.879296 0.373708 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2900(4) 0.91904(12) 0.4487(3) 0.0641(10) Uani 1 1 d . . . . .
H23A H 0.275722 0.940932 0.412727 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3017(4) 0.92485(10) 0.5275(3) 0.0531(9) Uani 1 1 d . . . . .
C25 C 0.2926(5) 0.96207(11) 0.5567(3) 0.0639(10) Uani 1 1 d . . . . .
H25A H 0.276532 0.985168 0.523226 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3075(4) 0.96399(11) 0.6337(3) 0.0641(10) Uani 1 1 d . . . . .
H26A H 0.296708 0.988472 0.652588 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3389(4) 0.92987(9) 0.6860(3) 0.0534(9) Uani 1 1 d . . . . .
H27A H 0.353505 0.932406 0.741148 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0703(3) 0.71303(9) 0.8785(2) 0.0420(7) Uani 1 1 d . . . . .
C29 C -0.0259(4) 0.68556(9) 0.9476(2) 0.0465(8) Uani 1 1 d . . . . .
H29A H -0.003757 0.694701 1.002594 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0131(4) 0.64607(10) 0.9389(3) 0.0564(9) Uani 1 1 d . . . . .
H30A H 0.015380 0.628544 0.986854 0.068 Uiso 1 1 calc R U . . .
C31 C -0.0414(4) 0.63188(10) 0.8611(3) 0.0645(10) Uani 1 1 d . . . . .
H31A H -0.032309 0.604626 0.855109 0.077 Uiso 1 1 calc R U . . .
C32 C -0.0834(4) 0.65767(10) 0.7915(3) 0.0612(10) Uani 1 1 d . . . . .
H32A H -0.101884 0.648278 0.737801 0.073 Uiso 1 1 calc R U . . .
C33 C -0.0981(4) 0.69717(10) 0.8007(2) 0.0500(8) Uani 1 1 d . . . . .
H33A H -0.128551 0.714354 0.751873 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1333(4) 0.77159(9) 0.9473(2) 0.0424(7) Uani 1 1 d . . . . .
C35 C -0.1139(4) 0.80961(10) 0.9826(2) 0.0509(8) Uani 1 1 d . . . . .
H35A H -0.060642 0.828077 0.978248 0.061 Uiso 1 1 calc R U . . .
C36 C -0.1702(5) 0.82121(12) 1.0239(3) 0.0659(11) Uani 1 1 d . . . . .
H36A H -0.155158 0.847245 1.046509 0.079 Uiso 1 1 calc R U . . .
C37 C -0.2474(5) 0.79524(15) 1.0322(3) 0.0713(12) Uani 1 1 d . . . . .
H37A H -0.283887 0.802969 1.061477 0.086 Uiso 1 1 calc R U . . .
C38 C -0.2705(4) 0.75793(13) 0.9974(3) 0.0617(10) Uani 1 1 d . . . . .
H38A H -0.325121 0.739877 1.001384 0.074 Uiso 1 1 calc R U . . .
C39 C -0.2137(4) 0.74631(11) 0.9557(2) 0.0501(8) Uani 1 1 d . . . . .
H39A H -0.230757 0.720326 0.932528 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1916(4) 0.78098(9) 1.0522(2) 0.0460(8) Uani 1 1 d . . . . .
H40A H 0.155448 0.781682 1.083741 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3339(4) 0.78911(10) 1.1002(2) 0.0533(8) Uani 1 1 d . . . . .
H41A H 0.392258 0.795375 1.163364 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3912(4) 0.78822(10) 1.0578(3) 0.0544(9) Uani 1 1 d . . . . .
H42A H 0.487746 0.794623 1.090435 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3055(4) 0.77777(10) 0.9661(3) 0.0514(8) Uani 1 1 d . . . . .
H43A H 0.343620 0.776025 0.935910 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1650(4) 0.76999(9) 0.9195(2) 0.0451(7) Uani 1 1 d . . . . .
H44A H 0.108190 0.762962 0.856862 0.054 Uiso 1 1 calc R U . . .
C45 C 0.1004(4) 0.77184(8) 0.9594(2) 0.0403(7) Uani 1 1 d . . . . .
C46 C -0.1611(3) 0.78546(8) 0.8005(2) 0.0378(7) Uani 1 1 d . . . . .
C47 C -0.1179(3) 0.82239(8) 0.7938(2) 0.0385(7) Uani 1 1 d . . . . .
H47A H -0.033095 0.833342 0.846944 0.046 Uiso 1 1 calc R U . . .
C48 C -0.1940(4) 0.84374(9) 0.7127(2) 0.0434(8) Uani 1 1 d . . . . .
H48A H -0.161230 0.868805 0.711616 0.052 Uiso 1 1 calc R U . . .
C49 C -0.3169(4) 0.82855(10) 0.6340(2) 0.0480(8) Uani 1 1 d . . . . .
H49A H -0.367307 0.842531 0.577986 0.058 Uiso 1 1 calc R U . . .
C50 C -0.3660(4) 0.79254(10) 0.6378(2) 0.0454(8) Uani 1 1 d . . . . .
H50A H -0.451355 0.781940 0.584357 0.054 Uiso 1 1 calc R U . . .
C51 C -0.2903(3) 0.77201(9) 0.7197(2) 0.0418(7) Uani 1 1 d . . . . .
H51A H -0.327468 0.747865 0.721190 0.050 Uiso 1 1 calc R U . . .
B1 B -0.0682(4) 0.76030(10) 0.8964(2) 0.0407(8) Uani 1 1 d . . . . .
C52 C -0.1329(5) 0.49103(12) 0.2919(3) 0.0767(13) Uani 1 1 d . . . . .
H52A H -0.149600 0.518155 0.293301 0.092 Uiso 1 1 calc R U . . .
C53 C -0.2044(6) 0.46364(15) 0.3032(4) 0.0964(17) Uani 1 1 d . . . . .
H53A H -0.272130 0.472139 0.308655 0.116 Uiso 1 1 calc R U . . .
C54 C -0.1766(6) 0.42376(13) 0.3064(3) 0.0847(15) Uani 1 1 d . . . . .
H54A H -0.224170 0.404728 0.314522 0.102 Uiso 1 1 calc R U . . .
C55 C -0.0805(5) 0.41278(12) 0.2978(3) 0.0690(11) Uani 1 1 d . . . . .
H55A H -0.059312 0.385687 0.300759 0.083 Uiso 1 1 calc R U . . .
C56 C -0.0118(4) 0.44034(10) 0.2846(2) 0.0559(9) Uani 1 1 d . . . . .
H56A H 0.055814 0.431442 0.279408 0.067 Uiso 1 1 calc R U . . .
C57 C -0.0383(4) 0.48058(10) 0.2788(2) 0.0517(9) Uani 1 1 d . . . . .
C58 C 0.1367(5) 0.54624(11) 0.4235(3) 0.0742(13) Uani 1 1 d . . . . .
H58A H 0.128584 0.521012 0.441066 0.089 Uiso 1 1 calc R U . . .
C59 C 0.1915(5) 0.57732(13) 0.4861(3) 0.0746(12) Uani 1 1 d . . . . .
H59A H 0.220531 0.572592 0.545116 0.089 Uiso 1 1 calc R U . . .
C60 C 0.2037(4) 0.61365(10) 0.4643(3) 0.0623(10) Uani 1 1 d . . . . .
H60A H 0.239053 0.634637 0.506693 0.075 Uiso 1 1 calc R U . . .
C61 C 0.1641(4) 0.61986(10) 0.3792(3) 0.0582(9) Uani 1 1 d . . . . .
H61A H 0.173779 0.645207 0.362916 0.070 Uiso 1 1 calc R U . . .
C62 C 0.1101(4) 0.58914(9) 0.3174(3) 0.0493(8) Uani 1 1 d . . . . .
H62A H 0.082710 0.594312 0.259014 0.059 Uiso 1 1 calc R U . . .
C63 C 0.0938(4) 0.55113(9) 0.3363(2) 0.0510(8) Uani 1 1 d . . . . .
C64 C -0.2053(5) 0.54439(13) 0.1196(3) 0.0763(12) Uani 1 1 d . . . . .
H64A H -0.238722 0.539547 0.152032 0.092 Uiso 1 1 calc R U . . .
C65 C -0.2962(6) 0.56244(14) 0.0345(3) 0.0882(15) Uani 1 1 d . . . . .
H65A H -0.388809 0.569659 0.010411 0.106 Uiso 1 1 calc R U . . .
C66 C -0.2522(6) 0.56981(12) -0.0147(3) 0.0848(14) Uani 1 1 d . . . . .
H66A H -0.313373 0.582235 -0.072728 0.102 Uiso 1 1 calc R U . . .
C67 C -0.1203(6) 0.55904(12) 0.0210(3) 0.0748(13) Uani 1 1 d . . . . .
H67A H -0.088912 0.563569 -0.012731 0.090 Uiso 1 1 calc R U . . .
C68 C -0.0299(4) 0.54140(11) 0.1066(3) 0.0604(10) Uani 1 1 d . . . . .
H68A H 0.062686 0.534682 0.129963 0.072 Uiso 1 1 calc R U . . .
C69 C -0.0683(4) 0.53306(9) 0.1598(2) 0.0505(8) Uani 1 1 d . . . . .
C70 C 0.1807(4) 0.49623(9) 0.2828(2) 0.0508(8) Uani 1 1 d . . . . .
C71 C 0.3206(4) 0.50606(10) 0.3578(3) 0.0566(9) Uani 1 1 d . . . . .
H71A H 0.336018 0.525782 0.398603 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4371(5) 0.48858(11) 0.3753(3) 0.0647(10) Uani 1 1 d . . . . .
H72A H 0.529542 0.496233 0.427274 0.078 Uiso 1 1 calc R U . . .
C73 C 0.4186(5) 0.45988(11) 0.3170(3) 0.0661(10) Uani 1 1 d . . . . .
H73A H 0.497949 0.447567 0.328664 0.079 Uiso 1 1 calc R U . . .
C74 C 0.2831(5) 0.44938(11) 0.2414(3) 0.0668(11) Uani 1 1 d . . . . .
H74A H 0.269212 0.429528 0.201314 0.080 Uiso 1 1 calc R U . . .
C75 C 0.1675(4) 0.46763(10) 0.2239(3) 0.0570(9) Uani 1 1 d . . . . .
H75A H 0.075668 0.460656 0.170179 0.068 Uiso 1 1 calc R U . . .
B2 B 0.0411(5) 0.51477(11) 0.2638(3) 0.0498(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.950(3) . ?
Fe1 N5 1.967(3) . ?
Fe1 N4 1.969(3) . ?
Fe1 N6 2.028(3) . ?
Fe1 N3 2.030(3) . ?
Fe1 N2 2.050(3) . ?
N1 C16 1.323(4) . ?
N1 C15 1.387(4) . ?
N2 C20 1.450(4) . ?
N2 H10A 0.9497 . ?
N2 H10B 0.9435 . ?
N3 C6 1.441(4) . ?
N3 H10C 0.9485 . ?
N3 H10D 0.9634 . ?
N4 C27 1.328(4) . ?
N4 C19 1.390(4) . ?
N5 C1 1.328(4) . ?
N5 C5 1.362(4) . ?
N6 C10 1.446(4) . ?
N6 H10E 0.9625 . ?
N6 H10F 0.9482 . ?
C1 C2 1.406(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.342(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.415(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(5) . ?
C4 C9 1.416(5) . ?
C5 C6 1.416(4) . ?
C6 C7 1.365(5) . ?
C7 C8 1.406(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.371(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(5) . ?
C10 C15 1.398(5) . ?
C11 C12 1.406(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.368(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(5) . ?
C13 H13A 0.9500 . ?
C14 C18 1.408(5) . ?
C14 C15 1.420(5) . ?
C16 C17 1.395(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.357(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.401(4) . ?
C19 C20 1.407(4) . ?
C20 C21 1.367(4) . ?
C21 C22 1.412(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.349(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.425(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.417(5) . ?
C25 C26 1.358(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.413(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.398(4) . ?
C28 C29 1.408(4) . ?
C28 B1 1.641(5) . ?
C29 C30 1.375(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.398(5) . ?
C34 C35 1.407(4) . ?
C34 B1 1.651(4) . ?
C35 C36 1.398(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.409(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.391(5) . ?
C40 C45 1.393(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.389(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.374(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.411(4) . ?
C44 H44A 0.9500 . ?
C45 B1 1.649(5) . ?
C46 C47 1.402(4) . ?
C46 C51 1.407(4) . ?
C46 B1 1.645(5) . ?
C47 C48 1.393(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.387(5) . ?
C52 C53 1.391(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.349(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.396(5) . ?
C56 H56A 0.9500 . ?
C57 B2 1.658(5) . ?
C58 C63 1.393(5) . ?
C58 C59 1.403(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.343(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.377(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.385(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.391(4) . ?
C62 H62A 0.9500 . ?
C63 B2 1.648(5) . ?
C64 C65 1.392(6) . ?
C64 C69 1.391(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.373(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.351(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.391(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.394(5) . ?
C68 H68A 0.9500 . ?
C69 B2 1.647(5) . ?
C70 C71 1.405(5) . ?
C70 C75 1.413(5) . ?
C70 B2 1.641(5) . ?
C71 C72 1.383(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.385(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.383(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.385(5) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 94.93(10) . . ?
N1 Fe1 N4 97.26(11) . . ?
N5 Fe1 N4 93.25(11) . . ?
N1 Fe1 N6 83.62(11) . . ?
N5 Fe1 N6 92.73(11) . . ?
N4 Fe1 N6 173.85(10) . . ?
N1 Fe1 N3 175.43(11) . . ?
N5 Fe1 N3 82.62(11) . . ?
N4 Fe1 N3 86.76(11) . . ?
N6 Fe1 N3 92.62(11) . . ?
N1 Fe1 N2 90.28(11) . . ?
N5 Fe1 N2 173.86(11) . . ?
N4 Fe1 N2 82.84(10) . . ?
N6 Fe1 N2 91.08(10) . . ?
N3 Fe1 N2 92.40(10) . . ?
C16 N1 C15 117.2(3) . . ?
C16 N1 Fe1 129.1(2) . . ?
C15 N1 Fe1 113.7(2) . . ?
C20 N2 Fe1 107.79(19) . . ?
C20 N2 H10A 108.2 . . ?
Fe1 N2 H10A 108.7 . . ?
C20 N2 H10B 115.2 . . ?
Fe1 N2 H10B 108.9 . . ?
H10A N2 H10B 107.9 . . ?
C6 N3 Fe1 108.77(18) . . ?
C6 N3 H10C 115.4 . . ?
Fe1 N3 H10C 110.2 . . ?
C6 N3 H10D 105.6 . . ?
Fe1 N3 H10D 109.2 . . ?
H10C N3 H10D 107.5 . . ?
C27 N4 C19 116.7(3) . . ?
C27 N4 Fe1 130.0(2) . . ?
C19 N4 Fe1 112.58(19) . . ?
C1 N5 C5 117.4(3) . . ?
C1 N5 Fe1 129.3(2) . . ?
C5 N5 Fe1 113.1(2) . . ?
C10 N6 Fe1 109.5(2) . . ?
C10 N6 H10E 112.1 . . ?
Fe1 N6 H10E 110.6 . . ?
C10 N6 H10F 107.0 . . ?
Fe1 N6 H10F 107.7 . . ?
H10E N6 H10F 109.8 . . ?
N5 C1 C2 122.6(3) . . ?
N5 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 117.1(3) . . ?
C9 C4 C3 124.7(3) . . ?
N5 C5 C4 123.1(3) . . ?
N5 C5 C6 117.0(3) . . ?
C4 C5 C6 119.9(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 N3 125.0(3) . . ?
C5 C6 N3 114.7(3) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9A 119.5 . . ?
C4 C9 H9A 119.5 . . ?
C11 C10 C15 120.0(3) . . ?
C11 C10 N6 124.3(3) . . ?
C15 C10 N6 115.7(3) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C18 125.5(3) . . ?
C13 C14 C15 117.3(3) . . ?
C18 C14 C15 117.3(3) . . ?
N1 C15 C10 116.9(3) . . ?
N1 C15 C14 122.0(3) . . ?
C10 C15 C14 121.1(3) . . ?
N1 C16 C17 124.0(3) . . ?
N1 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C14 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C14 C18 H18A 120.0 . . ?
N4 C19 C24 123.1(3) . . ?
N4 C19 C20 116.6(3) . . ?
C24 C19 C20 120.3(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 N2 123.9(3) . . ?
C19 C20 N2 115.6(3) . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C25 118.0(3) . . ?
C19 C24 C23 118.1(3) . . ?
C25 C24 C23 123.9(3) . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
N4 C27 C26 123.0(3) . . ?
N4 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
C33 C28 C29 114.8(3) . . ?
C33 C28 B1 124.0(3) . . ?
C29 C28 B1 120.8(3) . . ?
C30 C29 C28 122.8(3) . . ?
C30 C29 H29A 118.6 . . ?
C28 C29 H29A 118.6 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C28 123.2(3) . . ?
C32 C33 H33A 118.4 . . ?
C28 C33 H33A 118.4 . . ?
C39 C34 C35 115.3(3) . . ?
C39 C34 B1 124.8(3) . . ?
C35 C34 B1 119.8(3) . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C34 C39 C38 122.4(4) . . ?
C34 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C41 C40 C45 122.2(3) . . ?
C41 C40 H40A 118.9 . . ?
C45 C40 H40A 118.9 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C41 C42 C43 118.7(3) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 123.7(3) . . ?
C43 C44 H44A 118.1 . . ?
C45 C44 H44A 118.1 . . ?
C40 C45 C44 114.7(3) . . ?
C40 C45 B1 126.6(3) . . ?
C44 C45 B1 118.6(3) . . ?
C47 C46 C51 115.0(3) . . ?
C47 C46 B1 122.2(3) . . ?
C51 C46 B1 122.8(3) . . ?
C48 C47 C46 122.9(3) . . ?
C48 C47 H47A 118.6 . . ?
C46 C47 H47A 118.6 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C50 119.1(3) . . ?
C48 C49 H49A 120.5 . . ?
C50 C49 H49A 120.5 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 122.8(3) . . ?
C50 C51 H51A 118.6 . . ?
C46 C51 H51A 118.6 . . ?
C28 B1 C46 111.9(3) . . ?
C28 B1 C45 103.3(2) . . ?
C46 B1 C45 110.0(2) . . ?
C28 B1 C34 113.6(2) . . ?
C46 B1 C34 106.1(2) . . ?
C45 B1 C34 112.1(3) . . ?
C57 C52 C53 123.0(4) . . ?
C57 C52 H52A 118.5 . . ?
C53 C52 H52A 118.5 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 C53 118.4(4) . . ?
C55 C54 H54A 120.8 . . ?
C53 C54 H54A 120.8 . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C55 C56 C57 122.7(4) . . ?
C55 C56 H56A 118.7 . . ?
C57 C56 H56A 118.7 . . ?
C52 C57 C56 114.7(3) . . ?
C52 C57 B2 120.5(3) . . ?
C56 C57 B2 124.7(3) . . ?
C63 C58 C59 122.2(4) . . ?
C63 C58 H58A 118.9 . . ?
C59 C58 H58A 118.9 . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59A 119.4 . . ?
C58 C59 H59A 119.4 . . ?
C59 C60 C61 118.7(3) . . ?
C59 C60 H60A 120.7 . . ?
C61 C60 H60A 120.7 . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C61 C62 C63 123.5(3) . . ?
C61 C62 H62A 118.2 . . ?
C63 C62 H62A 118.2 . . ?
C62 C63 C58 114.3(3) . . ?
C62 C63 B2 121.8(3) . . ?
C58 C63 B2 123.7(3) . . ?
C65 C64 C69 123.5(4) . . ?
C65 C64 H64A 118.2 . . ?
C69 C64 H64A 118.2 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C67 C66 C65 118.7(4) . . ?
C67 C66 H66A 120.6 . . ?
C65 C66 H66A 120.6 . . ?
C66 C67 C68 120.7(4) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C67 C68 C69 123.4(4) . . ?
C67 C68 H68A 118.3 . . ?
C69 C68 H68A 118.3 . . ?
C64 C69 C68 113.7(3) . . ?
C64 C69 B2 122.5(3) . . ?
C68 C69 B2 123.6(3) . . ?
C71 C70 C75 114.5(3) . . ?
C71 C70 B2 124.3(3) . . ?
C75 C70 B2 121.1(3) . . ?
C72 C71 C70 123.5(3) . . ?
C72 C71 H71A 118.2 . . ?
C70 C71 H71A 118.2 . . ?
C71 C72 C73 119.8(4) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C74 C73 C72 119.1(4) . . ?
C74 C73 H73A 120.4 . . ?
C72 C73 H73A 120.4 . . ?
C73 C74 C75 120.4(4) . . ?
C73 C74 H74A 119.8 . . ?
C75 C74 H74A 119.8 . . ?
C74 C75 C70 122.6(4) . . ?
C74 C75 H75A 118.7 . . ?
C70 C75 H75A 118.7 . . ?
C70 B2 C69 110.3(3) . . ?
C70 B2 C63 108.0(3) . . ?
C69 B2 C63 107.8(3) . . ?
C70 B2 C57 110.0(3) . . ?
C69 B2 C57 110.7(3) . . ?
C63 B2 C57 110.0(3) . . ?

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
C5 N5 C1 C2 2.5(5) . . . . ?
Fe1 N5 C1 C2 -172.5(3) . . . . ?
N5 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C9 -179.5(4) . . . . ?
C1 N5 C5 C4 -4.5(5) . . . . ?
Fe1 N5 C5 C4 171.3(3) . . . . ?
C1 N5 C5 C6 174.2(3) . . . . ?
Fe1 N5 C5 C6 -10.0(4) . . . . ?
C9 C4 C5 N5 -177.7(3) . . . . ?
C3 C4 C5 N5 3.8(5) . . . . ?
C9 C4 C5 C6 3.7(5) . . . . ?
C3 C4 C5 C6 -174.9(3) . . . . ?
N5 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 -4.1(5) . . . . ?
N5 C5 C6 N3 -5.4(4) . . . . ?
C4 C5 C6 N3 173.3(3) . . . . ?
Fe1 N3 C6 C7 -165.5(3) . . . . ?
Fe1 N3 C6 C5 17.2(3) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
N3 C6 C7 C8 -175.5(4) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C7 C8 C9 C4 -1.5(6) . . . . ?
C5 C4 C9 C8 -0.9(6) . . . . ?
C3 C4 C9 C8 177.5(4) . . . . ?
Fe1 N6 C10 C11 174.2(2) . . . . ?
Fe1 N6 C10 C15 -6.2(3) . . . . ?
C15 C10 C11 C12 1.9(5) . . . . ?
N6 C10 C11 C12 -178.5(3) . . . . ?
C10 C11 C12 C13 -2.9(5) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C18 -177.6(3) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C16 N1 C15 C10 -177.0(3) . . . . ?
Fe1 N1 C15 C10 4.9(3) . . . . ?
C16 N1 C15 C14 2.9(4) . . . . ?
Fe1 N1 C15 C14 -175.2(2) . . . . ?
C11 C10 C15 N1 -179.3(3) . . . . ?
N6 C10 C15 N1 1.2(4) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
N6 C10 C15 C14 -178.8(3) . . . . ?
C13 C14 C15 N1 177.5(3) . . . . ?
C18 C14 C15 N1 -3.2(4) . . . . ?
C13 C14 C15 C10 -2.5(4) . . . . ?
C18 C14 C15 C10 176.8(3) . . . . ?
C15 N1 C16 C17 -1.2(5) . . . . ?
Fe1 N1 C16 C17 176.5(2) . . . . ?
N1 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C14 -0.1(5) . . . . ?
C13 C14 C18 C17 -179.1(3) . . . . ?
C15 C14 C18 C17 1.7(5) . . . . ?
C27 N4 C19 C24 3.6(5) . . . . ?
Fe1 N4 C19 C24 -167.9(3) . . . . ?
C27 N4 C19 C20 -176.8(3) . . . . ?
Fe1 N4 C19 C20 11.7(4) . . . . ?
N4 C19 C20 C21 -176.5(3) . . . . ?
C24 C19 C20 C21 3.1(5) . . . . ?
N4 C19 C20 N2 5.0(4) . . . . ?
C24 C19 C20 N2 -175.4(3) . . . . ?
Fe1 N2 C20 C21 163.6(3) . . . . ?
Fe1 N2 C20 C19 -18.0(3) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
N2 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 C23 -3.1(6) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
N4 C19 C24 C25 -3.3(5) . . . . ?
C20 C19 C24 C25 177.1(3) . . . . ?
N4 C19 C24 C23 175.5(3) . . . . ?
C20 C19 C24 C23 -4.1(5) . . . . ?
C22 C23 C24 C19 1.6(6) . . . . ?
C22 C23 C24 C25 -179.7(4) . . . . ?
C19 C24 C25 C26 -0.3(6) . . . . ?
C23 C24 C25 C26 -179.0(4) . . . . ?
C24 C25 C26 C27 3.4(6) . . . . ?
C19 N4 C27 C26 -0.3(5) . . . . ?
Fe1 N4 C27 C26 169.4(3) . . . . ?
C25 C26 C27 N4 -3.2(6) . . . . ?
C33 C28 C29 C30 -1.1(5) . . . . ?
B1 C28 C29 C30 -173.7(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C28 1.1(6) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
B1 C28 C33 C32 172.2(3) . . . . ?
C39 C34 C35 C36 0.5(5) . . . . ?
B1 C34 C35 C36 178.0(3) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C36 C37 C38 C39 1.3(6) . . . . ?
C35 C34 C39 C38 -0.5(5) . . . . ?
B1 C34 C39 C38 -177.9(3) . . . . ?
C37 C38 C39 C34 -0.4(5) . . . . ?
C45 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C43 -2.0(5) . . . . ?
C41 C42 C43 C44 2.3(5) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C41 C40 C45 C44 2.4(4) . . . . ?
C41 C40 C45 B1 177.8(3) . . . . ?
C43 C44 C45 C40 -2.2(4) . . . . ?
C43 C44 C45 B1 -178.0(3) . . . . ?
C51 C46 C47 C48 -2.3(4) . . . . ?
B1 C46 C47 C48 178.8(3) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C47 C48 C49 C50 2.4(4) . . . . ?
C48 C49 C50 C51 -1.1(4) . . . . ?
C49 C50 C51 C46 -2.1(4) . . . . ?
C47 C46 C51 C50 3.7(4) . . . . ?
B1 C46 C51 C50 -177.4(3) . . . . ?
C33 C28 B1 C46 22.9(4) . . . . ?
C29 C28 B1 C46 -165.3(3) . . . . ?
C33 C28 B1 C45 -95.4(4) . . . . ?
C29 C28 B1 C45 76.5(3) . . . . ?
C33 C28 B1 C34 143.0(3) . . . . ?
C29 C28 B1 C34 -45.2(4) . . . . ?
C47 C46 B1 C28 -142.0(3) . . . . ?
C51 C46 B1 C28 39.2(4) . . . . ?
C47 C46 B1 C45 -27.7(4) . . . . ?
C51 C46 B1 C45 153.4(3) . . . . ?
C47 C46 B1 C34 93.6(3) . . . . ?
C51 C46 B1 C34 -85.2(3) . . . . ?
C40 C45 B1 C28 -107.7(3) . . . . ?
C44 C45 B1 C28 67.6(3) . . . . ?
C40 C45 B1 C46 132.7(3) . . . . ?
C44 C45 B1 C46 -52.0(3) . . . . ?
C40 C45 B1 C34 15.0(4) . . . . ?
C44 C45 B1 C34 -169.8(3) . . . . ?
C39 C34 B1 C28 -14.9(5) . . . . ?
C35 C34 B1 C28 167.8(3) . . . . ?
C39 C34 B1 C46 108.4(3) . . . . ?
C35 C34 B1 C46 -68.8(4) . . . . ?
C39 C34 B1 C45 -131.5(3) . . . . ?
C35 C34 B1 C45 51.2(4) . . . . ?
C57 C52 C53 C54 3.5(8) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C53 C52 C57 C56 -4.7(7) . . . . ?
C53 C52 C57 B2 178.8(5) . . . . ?
C55 C56 C57 C52 3.2(6) . . . . ?
C55 C56 C57 B2 179.6(3) . . . . ?
C63 C58 C59 C60 0.7(8) . . . . ?
C58 C59 C60 C61 -1.4(7) . . . . ?
C59 C60 C61 C62 1.3(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C58 -0.1(5) . . . . ?
C61 C62 C63 B2 -175.0(3) . . . . ?
C59 C58 C63 C62 0.0(7) . . . . ?
C59 C58 C63 B2 174.8(4) . . . . ?
C69 C64 C65 C66 0.3(8) . . . . ?
C64 C65 C66 C67 0.3(7) . . . . ?
C65 C66 C67 C68 -1.0(7) . . . . ?
C66 C67 C68 C69 1.2(6) . . . . ?
C65 C64 C69 C68 -0.1(6) . . . . ?
C65 C64 C69 B2 175.3(4) . . . . ?
C67 C68 C69 C64 -0.6(5) . . . . ?
C67 C68 C69 B2 -176.0(3) . . . . ?
C75 C70 C71 C72 -2.1(5) . . . . ?
B2 C70 C71 C72 176.4(3) . . . . ?
C70 C71 C72 C73 0.4(6) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C72 C73 C74 C75 0.7(6) . . . . ?
C73 C74 C75 C70 -2.6(6) . . . . ?
C71 C70 C75 C74 3.2(5) . . . . ?
B2 C70 C75 C74 -175.3(3) . . . . ?
C71 C70 B2 C69 126.9(3) . . . . ?
C75 C70 B2 C69 -54.7(4) . . . . ?
C71 C70 B2 C63 9.4(4) . . . . ?
C75 C70 B2 C63 -172.2(3) . . . . ?
C71 C70 B2 C57 -110.7(3) . . . . ?
C75 C70 B2 C57 67.7(4) . . . . ?
C64 C69 B2 C70 168.5(3) . . . . ?
C68 C69 B2 C70 -16.5(4) . . . . ?
C64 C69 B2 C63 -73.9(4) . . . . ?
C68 C69 B2 C63 101.1(4) . . . . ?
C64 C69 B2 C57 46.4(4) . . . . ?
C68 C69 B2 C57 -138.6(3) . . . . ?
C62 C63 B2 C70 86.3(4) . . . . ?
C58 C63 B2 C70 -88.1(4) . . . . ?
C62 C63 B2 C69 -32.9(5) . . . . ?
C58 C63 B2 C69 152.7(4) . . . . ?
C62 C63 B2 C57 -153.6(3) . . . . ?
C58 C63 B2 C57 32.0(5) . . . . ?
C52 C57 B2 C70 161.8(4) . . . . ?
C56 C57 B2 C70 -14.3(5) . . . . ?
C52 C57 B2 C69 -76.0(4) . . . . ?
C56 C57 B2 C69 107.9(4) . . . . ?
C52 C57 B2 C63 43.0(5) . . . . ?
C56 C57 B2 C63 -133.2(4) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_2-CH3COCH3-173K
_database_code_depnum_ccdc_archive 'CCDC 1549837'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-11-16 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         ?
_chemical_formula_sum            'C159 H146 B4 Fe2 N12 O3'
_chemical_formula_weight         2427.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.1941(15)
_cell_length_b                   19.0227(6)
_cell_length_c                   38.5627(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25817.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20380
_cell_measurement_theta_min      2.7998
_cell_measurement_theta_max      29.2468

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             10238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.287
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            166707
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             22355
_reflns_number_gt                17695
_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       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_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)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22355
_refine_ls_number_parameters     1621
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.3262
_refine_ls_wR_factor_gt          0.3002
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67039(2) 0.15302(4) 0.78629(2) 0.0142(2) Uani 1 1 d . . . . .
N1 N 0.72298(13) 0.1182(2) 0.77237(12) 0.0255(10) Uani 1 1 d . . . . .
H1A H 0.720711 0.083579 0.755826 0.031 Uiso 1 1 d R U . . .
H1B H 0.736751 0.154629 0.762986 0.031 Uiso 1 1 d R U . . .
N2 N 0.68416(13) 0.1147(2) 0.83130(11) 0.0210(10) Uani 1 1 d . . . . .
N3 N 0.65809(13) 0.1864(2) 0.73790(10) 0.0201(9) Uani 1 1 d . . . . .
H3A H 0.647700 0.230729 0.738820 0.024 Uiso 1 1 d R U . . .
H3B H 0.679980 0.188589 0.724890 0.024 Uiso 1 1 d R U . . .
N4 N 0.64552(12) 0.0664(2) 0.77099(10) 0.0162(9) Uani 1 1 d . . . . .
N5 N 0.69117(12) 0.2496(2) 0.79929(12) 0.0203(9) Uani 1 1 d . . . . .
H5A H 0.708198 0.245365 0.817258 0.024 Uiso 1 1 d R U . . .
H5B H 0.703588 0.269034 0.780628 0.024 Uiso 1 1 d R U . . .
N6 N 0.62203(11) 0.1919(2) 0.80277(10) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.74224(15) 0.0911(3) 0.80225(16) 0.0270(13) Uani 1 1 d . . . . .
C2 C 0.77930(17) 0.0680(3) 0.8029(2) 0.0409(16) Uani 1 1 d . . . . .
H2A H 0.794182 0.068560 0.782342 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7950(2) 0.0434(4) 0.83435(18) 0.0446(16) Uani 1 1 d . U . . .
H3C H 0.821010 0.029812 0.834868 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7748(2) 0.0388(3) 0.8630(2) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.786303 0.020525 0.883328 0.065 Uiso 1 1 calc R U . . .
C5 C 0.73638(19) 0.0603(3) 0.86427(18) 0.0378(16) Uani 1 1 d . . . . .
C6 C 0.7118(2) 0.0562(3) 0.89325(16) 0.0455(19) Uani 1 1 d . . . . .
H6A H 0.720550 0.035902 0.914302 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6761(2) 0.0808(3) 0.89110(16) 0.0411(16) Uani 1 1 d . . . . .
H7C H 0.659554 0.078275 0.910532 0.049 Uiso 1 1 calc R U . . .
C8 C 0.66352(19) 0.1102(3) 0.85972(14) 0.0311(13) Uani 1 1 d . . . . .
H8A H 0.638349 0.128226 0.858940 0.037 Uiso 1 1 calc R U . . .
C9 C 0.72078(15) 0.0884(2) 0.83283(14) 0.0217(12) Uani 1 1 d . . . . .
C10 C 0.63140(15) 0.1380(3) 0.72212(13) 0.0201(11) Uani 1 1 d . . . . .
C11 C 0.61313(16) 0.1500(3) 0.69167(13) 0.0241(12) Uani 1 1 d . . . . .
H11C H 0.616618 0.193240 0.679758 0.029 Uiso 1 1 calc R U . . .
C12 C 0.58903(17) 0.0981(3) 0.67785(15) 0.0333(14) Uani 1 1 d . . . . .
H12A H 0.576493 0.106637 0.656443 0.040 Uiso 1 1 calc R U . . .
C13 C 0.58332(17) 0.0364(3) 0.69432(14) 0.0310(13) Uani 1 1 d . . . . .
H13A H 0.566761 0.002200 0.684591 0.037 Uiso 1 1 calc R U . . .
C14 C 0.60210(16) 0.0225(3) 0.72628(13) 0.0234(12) Uani 1 1 d . . . . .
C15 C 0.59871(16) -0.0412(3) 0.74506(14) 0.0268(13) Uani 1 1 d . . . . .
H15A H 0.582485 -0.077611 0.737027 0.032 Uiso 1 1 calc R U . . .
C16 C 0.61914(16) -0.0493(3) 0.77491(15) 0.0271(12) Uani 1 1 d . . . . .
H16A H 0.617876 -0.092331 0.787382 0.033 Uiso 1 1 calc R U . . .
C17 C 0.64195(16) 0.0057(3) 0.78714(13) 0.0226(12) Uani 1 1 d . . . . .
H17A H 0.655544 -0.001042 0.808158 0.027 Uiso 1 1 calc R U . . .
C18 C 0.62613(15) 0.0745(3) 0.74026(13) 0.0204(11) Uani 1 1 d . . . . .
C19 C 0.65941(15) 0.2945(3) 0.80978(13) 0.0212(11) Uani 1 1 d . . . . .
C20 C 0.66345(18) 0.3641(3) 0.8168(2) 0.0439(17) Uani 1 1 d . . . . .
H20A H 0.687581 0.386287 0.815201 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6308(2) 0.4028(3) 0.8265(2) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.633244 0.451774 0.830608 0.065 Uiso 1 1 calc R U . . .
C22 C 0.59644(18) 0.3726(3) 0.83000(19) 0.0439(18) Uani 1 1 d . . . . .
H22A H 0.575274 0.399951 0.837180 0.053 Uiso 1 1 calc R U . . .
C23 C 0.59183(16) 0.2997(3) 0.82299(14) 0.0240(12) Uani 1 1 d . . . . .
C24 C 0.55755(15) 0.2639(3) 0.82651(14) 0.0257(12) Uani 1 1 d . . . . .
H24A H 0.535510 0.287616 0.834561 0.031 Uiso 1 1 calc R U . . .
C25 C 0.55605(17) 0.1951(3) 0.81834(15) 0.0319(13) Uani 1 1 d . . . . .
H25A H 0.532889 0.169913 0.820677 0.038 Uiso 1 1 calc R U . . .
C26 C 0.58854(16) 0.1612(3) 0.80648(14) 0.0255(12) Uani 1 1 d . . . . .
H26A H 0.586569 0.112803 0.800650 0.031 Uiso 1 1 calc R U . . .
C27 C 0.62443(15) 0.2620(3) 0.81183(12) 0.0176(10) Uani 1 1 d . . . . .
Fe2 Fe 0.85179(2) 0.24398(4) 0.53477(2) 0.0182(2) Uani 1 1 d . . . . .
N7 N 0.82985(13) 0.1524(2) 0.55368(11) 0.0232(10) Uani 1 1 d . . . . .
H7A H 0.818549 0.160124 0.574846 0.028 Uiso 1 1 d R U . . .
H7B H 0.811819 0.134954 0.538696 0.028 Uiso 1 1 d R U . . .
N8 N 0.89986(13) 0.2039(2) 0.55152(10) 0.0216(10) Uani 1 1 d . . . . .
N9 N 0.86455(13) 0.1990(2) 0.48864(10) 0.0213(10) Uani 1 1 d . . . . .
H9A H 0.874690 0.155019 0.492156 0.026 Uiso 1 1 d R U . . .
H9B H 0.842770 0.194209 0.475666 0.026 Uiso 1 1 d R U . . .
N10 N 0.87651(13) 0.3269(2) 0.51408(10) 0.0199(9) Uani 1 1 d . . . . .
N11 N 0.79974(13) 0.2745(2) 0.51846(11) 0.0218(10) Uani 1 1 d . . . . .
H11A H 0.802215 0.309113 0.501955 0.026 Uiso 1 1 d R U . . .
H11B H 0.787415 0.236933 0.508485 0.026 Uiso 1 1 d R U . . .
N12 N 0.83666(14) 0.2927(2) 0.57727(10) 0.0215(10) Uani 1 1 d . . . . .
C28 C 0.86085(17) 0.1025(3) 0.55734(13) 0.0260(12) Uani 1 1 d . . . . .
C29 C 0.8557(2) 0.0313(3) 0.56044(15) 0.0379(16) Uani 1 1 d . . . . .
H29A H 0.830957 0.011527 0.559587 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8873(2) -0.0114(4) 0.56484(16) 0.0453(17) Uani 1 1 d . . . . .
H30A H 0.884092 -0.060794 0.566780 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9234(2) 0.0168(4) 0.56645(17) 0.0456(18) Uani 1 1 d . . . . .
H31A H 0.944571 -0.013301 0.569954 0.055 Uiso 1 1 calc R U . . .
C32 C 0.92904(19) 0.0887(3) 0.56301(14) 0.0340(15) Uani 1 1 d . . . . .
C33 C 0.96488(19) 0.1228(4) 0.56508(17) 0.0408(16) Uani 1 1 d . . . . .
H33A H 0.987220 0.096191 0.569371 0.049 Uiso 1 1 calc R U . . .
C34 C 0.96716(19) 0.1936(4) 0.56092(16) 0.0413(16) Uani 1 1 d . . . . .
H34A H 0.990960 0.216805 0.563026 0.050 Uiso 1 1 calc R U . . .
C35 C 0.93437(18) 0.2321(3) 0.55352(14) 0.0326(14) Uani 1 1 d . . . . .
H35A H 0.936842 0.281273 0.549711 0.039 Uiso 1 1 calc R U . . .
C36 C 0.89748(17) 0.1326(3) 0.55743(12) 0.0244(12) Uani 1 1 d . . . . .
C37 C 0.89157(15) 0.2432(3) 0.47018(12) 0.0202(11) Uani 1 1 d . . . . .
C38 C 0.91096(17) 0.2232(3) 0.44166(15) 0.0325(14) Uani 1 1 d . . . . .
H38A H 0.908486 0.176611 0.433028 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9350(2) 0.2718(3) 0.42468(17) 0.0416(16) Uani 1 1 d . . . . .
H39A H 0.948792 0.257664 0.404688 0.050 Uiso 1 1 calc R U . . .
C40 C 0.93839(18) 0.3381(3) 0.43674(16) 0.0343(14) Uani 1 1 d . . . . .
H40A H 0.954504 0.370140 0.424845 0.041 Uiso 1 1 calc R U . . .
C41 C 0.91894(15) 0.3610(3) 0.46612(13) 0.0217(11) Uani 1 1 d . . . . .
C42 C 0.91953(17) 0.4297(3) 0.47967(14) 0.0278(13) Uani 1 1 d . . . . .
H42A H 0.934156 0.465039 0.468501 0.033 Uiso 1 1 calc R U . . .
C43 C 0.89952(19) 0.4457(3) 0.50835(15) 0.0325(14) Uani 1 1 d . . . . .
H43A H 0.899545 0.492335 0.517109 0.039 Uiso 1 1 calc R U . . .
C44 C 0.87829(16) 0.3922(3) 0.52549(13) 0.0231(12) Uani 1 1 d . . . . .
H44A H 0.864841 0.404106 0.546031 0.028 Uiso 1 1 calc R U . . .
C45 C 0.89566(14) 0.3112(3) 0.48367(12) 0.0180(11) Uani 1 1 d . . . . .
C46 C 0.77756(17) 0.3006(3) 0.54725(13) 0.0239(12) Uani 1 1 d . . . . .
C47 C 0.74024(18) 0.3174(3) 0.54674(16) 0.0320(14) Uani 1 1 d . . . . .
H47A H 0.726312 0.312201 0.525796 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7219(2) 0.3419(3) 0.57596(18) 0.0393(16) Uani 1 1 d . . . . .
H48A H 0.695425 0.351242 0.575315 0.047 Uiso 1 1 calc R U . . .
C49 C 0.7419(2) 0.3526(3) 0.60580(19) 0.0404(17) Uani 1 1 d . . . . .
H49A H 0.729204 0.370347 0.625688 0.049 Uiso 1 1 calc R U . . .
C50 C 0.78099(19) 0.3380(3) 0.60767(15) 0.0322(15) Uani 1 1 d . . . . .
C51 C 0.8040(2) 0.3505(3) 0.63679(15) 0.0404(17) Uani 1 1 d . . . . .
H51A H 0.793002 0.368164 0.657546 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8416(2) 0.3375(3) 0.63536(15) 0.0351(15) Uani 1 1 d . . . . .
H52A H 0.857442 0.348102 0.654604 0.042 Uiso 1 1 calc R U . . .
C53 C 0.8574(2) 0.3075(3) 0.60468(13) 0.0320(14) Uani 1 1 d . . . . .
H53A H 0.883832 0.297938 0.604021 0.038 Uiso 1 1 calc R U . . .
C54 C 0.79901(17) 0.3106(3) 0.57796(14) 0.0242(12) Uani 1 1 d . . . . .
C55 C 0.9445(3) 0.5128(6) 0.9543(3) 0.087(4) Uani 1 1 d . . . . .
H55A H 0.935116 0.532225 0.975346 0.105 Uiso 1 1 calc R U . . .
C56 C 0.9666(3) 0.4519(5) 0.9552(2) 0.074(3) Uani 1 1 d . . . . .
H56A H 0.972787 0.430257 0.976620 0.088 Uiso 1 1 calc R U . . .
C57 C 0.9792(2) 0.4236(5) 0.92422(16) 0.059(2) Uani 1 1 d . . . . .
H57A H 0.994207 0.382070 0.924951 0.071 Uiso 1 1 calc R U . . .
C58 C 0.97109(19) 0.4532(4) 0.89205(17) 0.0444(18) Uani 1 1 d . . . . .
C59 C 0.9495(2) 0.5160(5) 0.8924(2) 0.062(2) Uani 1 1 d . . . . .
H59A H 0.943955 0.539150 0.871135 0.074 Uiso 1 1 calc R U . . .
C60 C 0.9364(2) 0.5444(6) 0.9236(3) 0.076(3) Uani 1 1 d . . . . .
H60A H 0.921642 0.586231 0.923352 0.091 Uiso 1 1 calc R U . . .
C61 C 1.0484(2) 0.2513(4) 0.87727(16) 0.0414(16) Uani 1 1 d . . . . .
H61A H 1.044198 0.202898 0.882111 0.050 Uiso 1 1 calc R U . . .
C62 C 1.08430(19) 0.2777(3) 0.87880(15) 0.0355(14) Uani 1 1 d . . . . .
H62A H 1.105152 0.248357 0.884767 0.043 Uiso 1 1 calc R U . . .
C63 C 1.08970(18) 0.3479(3) 0.87149(16) 0.0334(14) Uani 1 1 d . . . . .
H63A H 1.114663 0.366863 0.871774 0.040 Uiso 1 1 calc R U . . .
C64 C 1.05885(17) 0.3915(3) 0.86364(15) 0.0300(13) Uani 1 1 d . . . . .
H64A H 1.063454 0.439831 0.859174 0.036 Uiso 1 1 calc R U . . .
C65 C 1.02171(17) 0.3667(3) 0.86213(14) 0.0295(13) Uani 1 1 d . . . . .
C66 C 1.0176(2) 0.2939(4) 0.86872(16) 0.0431(17) Uani 1 1 d . . . . .
H66A H 0.993073 0.273492 0.867256 0.052 Uiso 1 1 calc R U . . .
C67 C 1.01757(18) 0.5845(3) 0.77797(18) 0.0385(15) Uani 1 1 d . . . . .
H67A H 1.025736 0.618642 0.761607 0.046 Uiso 1 1 calc R U . . .
C68 C 0.99421(17) 0.5304(3) 0.76804(16) 0.0374(15) Uani 1 1 d . . . . .
H68A H 0.984981 0.527867 0.744924 0.045 Uiso 1 1 calc R U . . .
C69 C 0.98419(18) 0.4793(3) 0.79205(16) 0.0355(14) Uani 1 1 d . . . . .
H69A H 0.969006 0.441169 0.784186 0.043 Uiso 1 1 calc R U . . .
C70 C 0.99481(15) 0.4798(3) 0.82691(14) 0.0267(12) Uani 1 1 d . . . . .
C71 C 1.01806(16) 0.5377(3) 0.83583(16) 0.0294(13) Uani 1 1 d . . . . .
H71A H 1.026532 0.541877 0.859129 0.035 Uiso 1 1 calc R U . . .
C72 C 1.02903(18) 0.5885(3) 0.81229(17) 0.0354(14) Uani 1 1 d . . . . .
H72A H 1.044566 0.626468 0.819684 0.042 Uiso 1 1 calc R U . . .
C73 C 0.88516(16) 0.3199(3) 0.84210(13) 0.0261(12) Uani 1 1 d . . . . .
H73A H 0.860740 0.319498 0.852595 0.031 Uiso 1 1 calc R U . . .
C74 C 0.91294(15) 0.3653(3) 0.85446(13) 0.0219(11) Uani 1 1 d . . . . .
H74A H 0.906859 0.395267 0.873370 0.026 Uiso 1 1 calc R U . . .
C75 C 0.94931(16) 0.3688(3) 0.84036(14) 0.0260(12) Uani 1 1 d . . . . .
C76 C 0.95566(17) 0.3231(3) 0.81206(15) 0.0297(13) Uani 1 1 d . . . . .
H76A H 0.979946 0.323163 0.801306 0.036 Uiso 1 1 calc R U . . .
C77 C 0.92801(16) 0.2783(3) 0.79933(14) 0.0245(12) Uani 1 1 d . . . . .
H77A H 0.933321 0.249271 0.779862 0.029 Uiso 1 1 calc R U . . .
C78 C 0.89264(15) 0.2756(3) 0.81492(13) 0.0218(11) Uani 1 1 d . . . . .
H78A H 0.873855 0.243659 0.806911 0.026 Uiso 1 1 calc R U . . .
B1 B 0.98410(19) 0.4179(4) 0.85473(17) 0.0301(15) Uani 1 1 d . . . . .
C79 C 0.87699(17) 0.0808(3) 0.64480(14) 0.0337(14) Uani 1 1 d . . . . .
H79A H 0.903798 0.075081 0.644110 0.040 Uiso 1 1 calc R U . . .
C80 C 0.86118(16) 0.1469(3) 0.64301(14) 0.0267(12) Uani 1 1 d . . . . .
H80A H 0.877047 0.186990 0.640508 0.032 Uiso 1 1 calc R U . . .
C81 C 0.82176(16) 0.1550(3) 0.64486(13) 0.0251(12) Uani 1 1 d . . . . .
H81A H 0.811400 0.201015 0.643641 0.030 Uiso 1 1 calc R U . . .
C82 C 0.79694(15) 0.0981(3) 0.64844(12) 0.0186(11) Uani 1 1 d . . . . .
C83 C 0.81452(18) 0.0326(3) 0.64899(15) 0.0322(13) Uani 1 1 d . . . . .
H83A H 0.799032 -0.008216 0.650396 0.039 Uiso 1 1 calc R U . . .
C84 C 0.85397(17) 0.0241(3) 0.64757(17) 0.0389(16) Uani 1 1 d . . . . .
H84A H 0.864654 -0.021745 0.648546 0.047 Uiso 1 1 calc R U . . .
C85 C 0.7017(2) -0.0550(3) 0.72281(16) 0.0392(17) Uani 1 1 d . . . . .
H85A H 0.691385 -0.089763 0.737792 0.047 Uiso 1 1 calc R U . . .
C86 C 0.7385(2) -0.0308(3) 0.72756(15) 0.0355(15) Uani 1 1 d . . . . .
H86A H 0.753434 -0.048503 0.746164 0.043 Uiso 1 1 calc R U . . .
C87 C 0.7537(2) 0.0190(3) 0.70534(13) 0.0304(14) Uani 1 1 d . . . . .
H87A H 0.778740 0.035795 0.709385 0.036 Uiso 1 1 calc R U . . .
C88 C 0.73302(15) 0.0454(2) 0.67683(12) 0.0181(11) Uani 1 1 d . . . . .
C89 C 0.69573(16) 0.0218(3) 0.67393(14) 0.0246(12) Uani 1 1 d . . . . .
H89A H 0.679952 0.040326 0.656147 0.029 Uiso 1 1 calc R U . . .
C90 C 0.68097(19) -0.0287(3) 0.69675(16) 0.0351(16) Uani 1 1 d . . . . .
H90A H 0.655612 -0.044570 0.693654 0.042 Uiso 1 1 calc R U . . .
C91 C 0.72510(16) 0.1343(3) 0.55132(13) 0.0222(11) Uani 1 1 d . . . . .
H91A H 0.723866 0.172739 0.535621 0.027 Uiso 1 1 calc R U . . .
C92 C 0.71705(16) 0.0677(3) 0.53964(14) 0.0254(12) Uiso 1 1 d . . . . .
H92A H 0.709860 0.059995 0.516201 0.030 Uiso 1 1 calc R U . . .
C93 C 0.71958(17) 0.0123(3) 0.56242(14) 0.0275(13) Uani 1 1 d . . . . .
H93A H 0.715042 -0.034255 0.554573 0.033 Uiso 1 1 calc R U . . .
C94 C 0.72881(16) 0.0246(3) 0.59711(13) 0.0214(11) Uani 1 1 d . . . . .
H94A H 0.729945 -0.014307 0.612506 0.026 Uiso 1 1 calc R U . . .
C95 C 0.73646(13) 0.0918(2) 0.61018(12) 0.0137(10) Uani 1 1 d . . . . .
C96 C 0.73489(15) 0.1463(3) 0.58524(13) 0.0192(11) Uani 1 1 d . . . . .
H96A H 0.740842 0.192857 0.592247 0.023 Uiso 1 1 calc R U . . .
C97 C 0.75400(15) 0.2139(3) 0.69319(13) 0.0217(11) Uani 1 1 d . . . . .
H97A H 0.776244 0.192972 0.702566 0.026 Uiso 1 1 calc R U . . .
C98 C 0.74102(17) 0.2768(3) 0.70734(14) 0.0275(13) Uani 1 1 d . . . . .
H98A H 0.754893 0.298363 0.725603 0.033 Uiso 1 1 calc R U . . .
C99 C 0.70823(17) 0.3083(3) 0.69522(15) 0.0298(13) Uani 1 1 d . . . . .
H99A H 0.699585 0.351543 0.704688 0.036 Uiso 1 1 calc R U . . .
C100 C 0.68840(17) 0.2754(3) 0.66906(15) 0.0289(13) Uani 1 1 d . . . . .
H10G H 0.665307 0.295358 0.660926 0.035 Uiso 1 1 calc R U . . .
C101 C 0.70179(14) 0.2133(2) 0.65438(13) 0.0174(10) Uani 1 1 d . . . . .
H10H H 0.687638 0.192448 0.636107 0.021 Uiso 1 1 calc R U . . .
C102 C 0.73533(14) 0.1802(2) 0.66544(12) 0.0157(10) Uani 1 1 d . . . . .
B2 B 0.75051(18) 0.1051(3) 0.65004(15) 0.0197(12) Uani 1 1 d . . . . .
C103 C 0.66330(19) 0.4020(3) 0.92534(18) 0.0404(16) Uani 1 1 d . . . . .
H10A H 0.654528 0.447004 0.932456 0.048 Uiso 1 1 calc R U . . .
C104 C 0.6377(2) 0.3524(4) 0.9139(2) 0.054(2) Uani 1 1 d . . . . .
H10B H 0.611305 0.362762 0.913493 0.064 Uiso 1 1 calc R U . . .
C105 C 0.65048(19) 0.2880(4) 0.90324(18) 0.0429(17) Uani 1 1 d . . . . .
H10C H 0.633116 0.253554 0.895066 0.051 Uiso 1 1 calc R U . . .
C106 C 0.68946(17) 0.2736(3) 0.90451(16) 0.0324(14) Uani 1 1 d . . . . .
H10D H 0.697976 0.228868 0.896741 0.039 Uiso 1 1 calc R U . . .
C107 C 0.71675(15) 0.3219(3) 0.91670(12) 0.0201(11) Uani 1 1 d . . . . .
C108 C 0.70184(15) 0.3867(3) 0.92650(14) 0.0253(12) Uani 1 1 d . . . . .
H10E H 0.718838 0.422048 0.934360 0.030 Uiso 1 1 calc R U . . .
C109 C 0.78643(15) 0.3158(3) 0.80078(13) 0.0244(12) Uani 1 1 d . . . . .
H10F H 0.791927 0.319930 0.776750 0.029 Uiso 1 1 calc R U . . .
C110 C 0.77612(17) 0.3745(3) 0.81983(14) 0.0284(13) Uani 1 1 d . . . . .
H11D H 0.773916 0.419143 0.808921 0.034 Uiso 1 1 calc R U . . .
C111 C 0.76908(16) 0.3674(3) 0.85494(13) 0.0229(12) Uani 1 1 d . . . . .
H11E H 0.762126 0.408048 0.867737 0.027 Uiso 1 1 calc R U . . .
C112 C 0.77168(14) 0.3034(3) 0.87258(12) 0.0159(10) Uani 1 1 d . . . . .
C113 C 0.78079(15) 0.2459(3) 0.85233(13) 0.0199(11) Uani 1 1 d . . . . .
H11F H 0.781748 0.200848 0.862925 0.024 Uiso 1 1 calc R U . . .
C114 C 0.78866(16) 0.2513(3) 0.81698(13) 0.0232(12) Uani 1 1 d . . . . .
H11G H 0.795517 0.210618 0.804103 0.028 Uiso 1 1 calc R U . . .
C115 C 0.7919(2) 0.0924(3) 0.95967(15) 0.0357(16) Uani 1 1 d . . . . .
H11H H 0.798584 0.047770 0.968951 0.043 Uiso 1 1 calc R U . . .
C116 C 0.7558(2) 0.1190(3) 0.96473(14) 0.0334(15) Uani 1 1 d . . . . .
H11I H 0.737742 0.093103 0.977860 0.040 Uiso 1 1 calc R U . . .
C117 C 0.74582(17) 0.1839(3) 0.95058(13) 0.0245(12) Uani 1 1 d . . . . .
H11J H 0.720707 0.201043 0.953784 0.029 Uiso 1 1 calc R U . . .
C118 C 0.77191(15) 0.2245(3) 0.93173(13) 0.0188(11) Uani 1 1 d . . . . .
C119 C 0.80830(15) 0.1957(3) 0.92805(13) 0.0205(11) Uani 1 1 d . . . . .
H11K H 0.827052 0.221960 0.915979 0.025 Uiso 1 1 calc R U . . .
C120 C 0.8182(2) 0.1303(3) 0.94126(15) 0.0353(15) Uani 1 1 d . . . . .
H12B H 0.842953 0.112027 0.937572 0.042 Uiso 1 1 calc R U . . .
C121 C 0.84458(15) 0.4365(3) 0.93838(13) 0.0206(11) Uani 1 1 d . . . . .
H12C H 0.867729 0.452249 0.928377 0.025 Uiso 1 1 calc R U . . .
C122 C 0.83270(17) 0.4632(3) 0.96991(14) 0.0241(12) Uani 1 1 d . . . . .
H12D H 0.847182 0.498291 0.981428 0.029 Uiso 1 1 calc R U . . .
C123 C 0.79920(16) 0.4379(3) 0.98453(13) 0.0215(11) Uani 1 1 d . . . . .
H12E H 0.790548 0.455804 1.006134 0.026 Uiso 1 1 calc R U . . .
C124 C 0.77860(15) 0.3867(3) 0.96740(13) 0.0192(11) Uani 1 1 d . . . . .
H12F H 0.756508 0.368468 0.978328 0.023 Uiso 1 1 calc R U . . .
C125 C 0.78866(14) 0.3603(2) 0.93475(12) 0.0159(10) Uani 1 1 d . . . . .
C126 C 0.82279(15) 0.3870(3) 0.92149(13) 0.0194(11) Uani 1 1 d . . . . .
H12G H 0.831387 0.369982 0.899687 0.023 Uiso 1 1 calc R U . . .
B3 B 0.76178(17) 0.3020(3) 0.91427(14) 0.0197(12) Uani 1 1 d . . . . .
C127 C 1.0352(2) 0.3400(4) 0.51685(16) 0.0420(16) Uani 1 1 d . . . . .
H12H H 1.045701 0.317870 0.496951 0.050 Uiso 1 1 calc R U . . .
C128 C 1.01049(19) 0.3959(4) 0.51335(15) 0.0387(15) Uani 1 1 d . . . . .
H12I H 1.003238 0.411427 0.490881 0.046 Uiso 1 1 calc R U . . .
C129 C 0.99634(16) 0.4292(3) 0.54215(13) 0.0267(12) Uani 1 1 d . . . . .
H12J H 0.979506 0.467735 0.538941 0.032 Uiso 1 1 calc R U . . .
C130 C 1.00553(14) 0.4092(3) 0.57596(13) 0.0200(11) Uani 1 1 d . . . . .
C131 C 1.02996(16) 0.3522(3) 0.57864(14) 0.0257(12) Uani 1 1 d . . . . .
H13B H 1.037194 0.336197 0.601025 0.031 Uiso 1 1 calc R U . . .
C132 C 1.04436(18) 0.3172(3) 0.54924(15) 0.0348(14) Uani 1 1 d . . . . .
H13C H 1.060493 0.277562 0.552035 0.042 Uiso 1 1 calc R U . . .
C133 C 1.06346(15) 0.5003(3) 0.61195(13) 0.0226(11) Uani 1 1 d . . . . .
H13D H 1.070039 0.462723 0.596908 0.027 Uiso 1 1 calc R U . . .
C134 C 1.02577(15) 0.5081(3) 0.62179(13) 0.0204(11) Uani 1 1 d . . . . .
C135 C 1.01831(17) 0.5658(3) 0.64376(14) 0.0290(13) Uani 1 1 d . . . . .
H13E H 0.992845 0.574224 0.650785 0.035 Uiso 1 1 calc R U . . .
C136 C 1.0464(2) 0.6105(3) 0.65547(16) 0.0389(15) Uani 1 1 d . . . . .
H13F H 1.040137 0.648291 0.670510 0.047 Uiso 1 1 calc R U . . .
C137 C 1.08390(19) 0.6001(3) 0.64522(17) 0.0393(15) Uani 1 1 d . . . . .
H13G H 1.103392 0.630417 0.653394 0.047 Uiso 1 1 calc R U . . .
C138 C 1.09240(18) 0.5461(3) 0.62339(16) 0.0355(14) Uani 1 1 d . . . . .
H13H H 1.117829 0.539262 0.615860 0.043 Uiso 1 1 calc R U . . .
C139 C 0.96358(16) 0.3046(3) 0.69734(15) 0.0319(14) Uani 1 1 d . . . . .
H13I H 0.957020 0.273342 0.715604 0.038 Uiso 1 1 calc R U . . .
C140 C 0.98203(16) 0.3666(3) 0.70409(14) 0.0252(12) Uani 1 1 d . . . . .
H14A H 0.988197 0.378404 0.727355 0.030 Uiso 1 1 calc R U . . .
C141 C 0.99189(15) 0.4125(3) 0.67748(13) 0.0220(11) Uani 1 1 d . . . . .
H14B H 1.004791 0.454863 0.683148 0.026 Uiso 1 1 calc R U . . .
C142 C 0.98351(14) 0.3987(3) 0.64274(12) 0.0171(10) Uani 1 1 d . . . . .
C143 C 0.96450(14) 0.3341(3) 0.63653(14) 0.0217(11) Uani 1 1 d . . . . .
H14C H 0.958263 0.321584 0.613362 0.026 Uiso 1 1 calc R U . . .
C144 C 0.95474(16) 0.2886(3) 0.66316(16) 0.0312(14) Uani 1 1 d . . . . .
H14D H 0.941839 0.246047 0.657969 0.037 Uiso 1 1 calc R U . . .
C145 C 0.88372(16) 0.5685(3) 0.58310(13) 0.0252(12) Uani 1 1 d . . . . .
H14E H 0.861118 0.592610 0.576817 0.030 Uiso 1 1 calc R U . . .
C146 C 0.88219(15) 0.5056(3) 0.59986(12) 0.0212(11) Uani 1 1 d . . . . .
H14F H 0.858168 0.485828 0.605455 0.025 Uiso 1 1 calc R U . . .
C147 C 0.91547(15) 0.4693(3) 0.60906(12) 0.0174(10) Uani 1 1 d . . . . .
H14G H 0.913322 0.425510 0.620746 0.021 Uiso 1 1 calc R U . . .
C148 C 0.95178(14) 0.4957(2) 0.60152(11) 0.0154(10) Uani 1 1 d . . . . .
C149 C 0.95201(16) 0.5609(3) 0.58431(12) 0.0207(11) Uani 1 1 d . . . . .
H14H H 0.975802 0.581384 0.578559 0.025 Uiso 1 1 calc R U . . .
C150 C 0.91923(16) 0.5965(3) 0.57539(13) 0.0231(11) Uani 1 1 d . . . . .
H15B H 0.920963 0.640499 0.563884 0.028 Uiso 1 1 calc R U . . .
B4 B 0.99171(16) 0.4535(3) 0.61093(15) 0.0170(12) Uani 1 1 d . . . . .
O1 O 0.81932(16) 0.1660(3) 0.74861(13) 0.0624(15) Uani 1 1 d . . . . .
C151 C 0.8822(3) 0.1295(5) 0.7413(2) 0.074(3) Uani 1 1 d . . . . .
H15C H 0.873531 0.087330 0.753540 0.111 Uiso 1 1 calc R U . . .
H15D H 0.903069 0.151271 0.754332 0.111 Uiso 1 1 calc R U . . .
H15E H 0.891170 0.116585 0.718117 0.111 Uiso 1 1 calc R U . . .
C152 C 0.8509(2) 0.1792(5) 0.73831(17) 0.0494(18) Uani 1 1 d . . . . .
C153 C 0.8591(2) 0.2509(5) 0.7232(2) 0.060(2) Uani 1 1 d . . . . .
H15F H 0.835396 0.271897 0.714738 0.090 Uiso 1 1 calc R U . . .
H15G H 0.877043 0.246233 0.703912 0.090 Uiso 1 1 calc R U . . .
H15H H 0.870128 0.281187 0.741129 0.090 Uiso 1 1 calc R U . . .
O2 O 0.62720(13) 0.3296(2) 0.73405(11) 0.0375(10) Uani 1 1 d . . . . .
C154 C 0.5881(3) 0.4302(4) 0.7297(2) 0.078(3) Uani 1 1 d . . . . .
H15I H 0.612150 0.455069 0.725848 0.118 Uiso 1 1 calc R U . . .
H15J H 0.576985 0.445570 0.751737 0.118 Uiso 1 1 calc R U . . .
H15K H 0.570529 0.440616 0.710731 0.118 Uiso 1 1 calc R U . . .
C155 C 0.5954(2) 0.3533(3) 0.73104(16) 0.0405(16) Uani 1 1 d . . . . .
C156 C 0.5618(2) 0.3049(4) 0.72756(19) 0.0539(19) Uani 1 1 d . . . . .
H15L H 0.569638 0.256706 0.732904 0.081 Uiso 1 1 calc R U . . .
H15M H 0.552063 0.307037 0.703774 0.081 Uiso 1 1 calc R U . . .
H15N H 0.541826 0.319537 0.743736 0.081 Uiso 1 1 calc R U . . .
O3 O 0.6560(3) 0.3521(5) 0.5117(3) 0.144(4) Uani 1 1 d . . . . .
C158 C 0.6335(3) 0.3060(5) 0.5085(3) 0.084(3) Uani 1 1 d . . . . .
C159 C 0.6420(3) 0.2284(5) 0.5057(3) 0.091(3) Uani 1 1 d . . . . .
H15R H 0.665353 0.221651 0.492240 0.137 Uiso 1 1 calc R U . . .
H15S H 0.620858 0.204660 0.493945 0.137 Uiso 1 1 calc R U . . .
H15T H 0.645270 0.208524 0.528905 0.137 Uiso 1 1 calc R U . . .
C157 C 0.5902(4) 0.3228(8) 0.5180(4) 0.079(5) Uiso 0.71(2) 1 d . . P A 1
H15O H 0.574649 0.280680 0.514243 0.119 Uiso 0.71(2) 1 calc R U P A 1
H15P H 0.588431 0.337034 0.542371 0.119 Uiso 0.71(2) 1 calc R U P A 1
H15Q H 0.580849 0.360955 0.503191 0.119 Uiso 0.71(2) 1 calc R U P A 1
C15A C 0.6215(12) 0.331(2) 0.4783(10) 0.093(14) Uiso 0.29(2) 1 d . . P A 2
H15U H 0.601399 0.300900 0.469155 0.139 Uiso 0.29(2) 1 calc R U P A 2
H15V H 0.611637 0.378865 0.481636 0.139 Uiso 0.29(2) 1 calc R U P A 2
H15W H 0.642812 0.332416 0.461947 0.139 Uiso 0.29(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.944(4) . ?
Fe1 N4 1.957(4) . ?
Fe1 N6 1.962(4) . ?
Fe1 N3 2.018(4) . ?
Fe1 N1 2.038(4) . ?
Fe1 N5 2.039(4) . ?
N1 C1 1.433(7) . ?
N1 H1A 0.9199 . ?
N1 H1B 0.9202 . ?
N2 C8 1.318(7) . ?
N2 C9 1.384(7) . ?
N3 C10 1.449(7) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9203 . ?
N4 C17 1.317(7) . ?
N4 C18 1.376(7) . ?
N5 C19 1.464(7) . ?
N5 H5A 0.9197 . ?
N5 H5B 0.9198 . ?
N6 C26 1.324(7) . ?
N6 C27 1.380(6) . ?
C1 C2 1.376(8) . ?
C1 C9 1.401(8) . ?
C2 C3 1.413(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.317(11) . ?
C3 H3C 0.9500 . ?
C4 C5 1.412(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(10) . ?
C5 C9 1.434(8) . ?
C6 C7 1.343(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.405(9) . ?
C7 H7C 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.358(7) . ?
C10 C18 1.409(7) . ?
C11 C12 1.407(8) . ?
C11 H11C 0.9500 . ?
C12 C13 1.350(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.423(8) . ?
C13 H13A 0.9500 . ?
C14 C18 1.409(7) . ?
C14 C15 1.416(8) . ?
C15 C16 1.366(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.401(8) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C19 C20 1.359(8) . ?
C19 C27 1.380(7) . ?
C20 C21 1.413(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.347(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.422(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(8) . ?
C23 C27 1.420(7) . ?
C24 C25 1.346(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
Fe2 N12 1.957(4) . ?
Fe2 N8 1.965(5) . ?
Fe2 N10 1.969(4) . ?
Fe2 N11 2.022(5) . ?
Fe2 N9 2.024(4) . ?
Fe2 N7 2.041(4) . ?
N7 C28 1.453(7) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9199 . ?
N8 C35 1.330(8) . ?
N8 C36 1.377(7) . ?
N9 C37 1.455(7) . ?
N9 H9A 0.9200 . ?
N9 H9B 0.9198 . ?
N10 C44 1.320(6) . ?
N10 C45 1.385(6) . ?
N11 C46 1.445(7) . ?
N11 H11A 0.9199 . ?
N11 H11B 0.9201 . ?
N12 C53 1.314(7) . ?
N12 C54 1.369(7) . ?
C28 C29 1.371(8) . ?
C28 C36 1.411(8) . ?
C29 C30 1.388(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(11) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(9) . ?
C31 H31A 0.9500 . ?
C32 C36 1.407(8) . ?
C32 C33 1.421(10) . ?
C33 C34 1.358(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C37 C38 1.350(7) . ?
C37 C45 1.402(7) . ?
C38 C39 1.413(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.351(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.393(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.408(8) . ?
C41 C45 1.424(7) . ?
C42 C43 1.346(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.424(8) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C46 C47 1.352(8) . ?
C46 C54 1.418(8) . ?
C47 C48 1.379(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.365(10) . ?
C48 H48A 0.9500 . ?
C49 C50 1.404(10) . ?
C49 H49A 0.9500 . ?
C50 C51 1.404(9) . ?
C50 C54 1.409(8) . ?
C51 C52 1.348(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.425(8) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C55 C60 1.359(16) . ?
C55 C56 1.394(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.383(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.392(11) . ?
C57 H57A 0.9500 . ?
C58 C59 1.415(12) . ?
C58 B1 1.653(9) . ?
C59 C60 1.399(11) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.362(10) . ?
C61 C66 1.392(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.378(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.400(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.390(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.415(9) . ?
C65 B1 1.668(9) . ?
C66 H66A 0.9500 . ?
C67 C68 1.372(9) . ?
C67 C72 1.386(9) . ?
C67 H67A 0.9500 . ?
C68 C69 1.388(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.395(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.415(8) . ?
C70 B1 1.637(9) . ?
C71 C72 1.380(9) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C78 1.370(8) . ?
C73 C74 1.389(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.413(8) . ?
C75 B1 1.637(8) . ?
C76 C77 1.384(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.383(8) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C84 1.354(9) . ?
C79 C80 1.377(9) . ?
C79 H79A 0.9500 . ?
C80 C81 1.398(8) . ?
C80 H80A 0.9500 . ?
C81 C82 1.398(8) . ?
C81 H81A 0.9500 . ?
C82 C83 1.391(8) . ?
C82 B2 1.641(8) . ?
C83 C84 1.399(8) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C85 C90 1.339(10) . ?
C85 C86 1.388(10) . ?
C85 H85A 0.9500 . ?
C86 C87 1.384(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.411(8) . ?
C87 H87A 0.9500 . ?
C88 C89 1.391(8) . ?
C88 B2 1.654(7) . ?
C89 C90 1.403(8) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 C96 1.372(7) . ?
C91 C92 1.375(8) . ?
C91 H91A 0.9500 . ?
C92 C93 1.374(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.396(7) . ?
C93 H93A 0.9500 . ?
C94 C95 1.399(7) . ?
C94 H94A 0.9500 . ?
C95 C96 1.415(7) . ?
C95 B2 1.634(7) . ?
C96 H96A 0.9500 . ?
C97 C98 1.392(8) . ?
C97 C102 1.410(7) . ?
C97 H97A 0.9500 . ?
C98 C99 1.382(9) . ?
C98 H98A 0.9500 . ?
C99 C100 1.377(8) . ?
C99 H99A 0.9500 . ?
C100 C101 1.392(7) . ?
C100 H10G 0.9500 . ?
C101 C102 1.404(7) . ?
C101 H10H 0.9500 . ?
C102 B2 1.637(7) . ?
C103 C104 1.377(10) . ?
C103 C108 1.388(8) . ?
C103 H10A 0.9500 . ?
C104 C105 1.368(10) . ?
C104 H10B 0.9500 . ?
C105 C106 1.400(9) . ?
C105 H10C 0.9500 . ?
C106 C107 1.410(8) . ?
C106 H10D 0.9500 . ?
C107 C108 1.392(8) . ?
C107 B3 1.632(8) . ?
C108 H10E 0.9500 . ?
C109 C114 1.380(8) . ?
C109 C110 1.386(8) . ?
C109 H10F 0.9500 . ?
C110 C111 1.383(8) . ?
C110 H11D 0.9500 . ?
C111 C112 1.398(7) . ?
C111 H11E 0.9500 . ?
C112 C113 1.381(7) . ?
C112 B3 1.645(7) . ?
C113 C114 1.395(7) . ?
C113 H11F 0.9500 . ?
C114 H11G 0.9500 . ?
C115 C120 1.370(10) . ?
C115 C116 1.384(10) . ?
C115 H11H 0.9500 . ?
C116 C117 1.394(8) . ?
C116 H11I 0.9500 . ?
C117 C118 1.403(8) . ?
C117 H11J 0.9500 . ?
C118 C119 1.401(7) . ?
C118 B3 1.658(7) . ?
C119 C120 1.387(8) . ?
C119 H11K 0.9500 . ?
C120 H12B 0.9500 . ?
C121 C126 1.379(7) . ?
C121 C122 1.382(8) . ?
C121 H12C 0.9500 . ?
C122 C123 1.393(8) . ?
C122 H12D 0.9500 . ?
C123 C124 1.383(7) . ?
C123 H12E 0.9500 . ?
C124 C125 1.401(7) . ?
C124 H12F 0.9500 . ?
C125 C126 1.400(7) . ?
C125 B3 1.659(8) . ?
C126 H12G 0.9500 . ?
C127 C132 1.361(9) . ?
C127 C128 1.381(9) . ?
C127 H12H 0.9500 . ?
C128 C129 1.372(8) . ?
C128 H12I 0.9500 . ?
C129 C130 1.396(7) . ?
C129 H12J 0.9500 . ?
C130 C131 1.388(8) . ?
C130 B4 1.663(7) . ?
C131 C132 1.409(8) . ?
C131 H13B 0.9500 . ?
C132 H13C 0.9500 . ?
C133 C134 1.387(7) . ?
C133 C138 1.411(8) . ?
C133 H13D 0.9500 . ?
C134 C135 1.411(8) . ?
C134 B4 1.640(8) . ?
C135 C136 1.380(8) . ?
C135 H13E 0.9500 . ?
C136 C137 1.392(10) . ?
C136 H13F 0.9500 . ?
C137 C138 1.361(9) . ?
C137 H13G 0.9500 . ?
C138 H13H 0.9500 . ?
C139 C140 1.371(9) . ?
C139 C144 1.388(9) . ?
C139 H13I 0.9500 . ?
C140 C141 1.392(8) . ?
C140 H14A 0.9500 . ?
C141 C142 1.397(7) . ?
C141 H14B 0.9500 . ?
C142 C143 1.419(7) . ?
C142 B4 1.636(7) . ?
C143 C144 1.386(8) . ?
C143 H14C 0.9500 . ?
C144 H14D 0.9500 . ?
C145 C146 1.361(8) . ?
C145 C150 1.391(8) . ?
C145 H14E 0.9500 . ?
C146 C147 1.405(7) . ?
C146 H14F 0.9500 . ?
C147 C148 1.403(7) . ?
C147 H14G 0.9500 . ?
C148 C149 1.407(7) . ?
C148 B4 1.658(7) . ?
C149 C150 1.381(7) . ?
C149 H14H 0.9500 . ?
C150 H15B 0.9500 . ?
O1 C152 1.207(9) . ?
C151 C152 1.457(11) . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 C153 1.511(12) . ?
C153 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
O2 C155 1.213(8) . ?
C154 C155 1.485(10) . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.504(11) . ?
C156 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
O3 C158 1.189(13) . ?
O3 C15A 1.81(4) . ?
C158 C15A 1.33(4) . ?
C158 C159 1.510(14) . ?
C158 C157 1.600(18) . ?
C159 H15R 0.9800 . ?
C159 H15S 0.9800 . ?
C159 H15T 0.9800 . ?
C157 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C15A H15U 0.9800 . ?
C15A H15V 0.9800 . ?
C15A H15W 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
N2 Fe1 N4 93.72(17) . . ?
N2 Fe1 N6 93.94(18) . . ?
N4 Fe1 N6 91.57(17) . . ?
N2 Fe1 N3 175.60(18) . . ?
N4 Fe1 N3 83.69(17) . . ?
N6 Fe1 N3 89.69(17) . . ?
N2 Fe1 N1 83.51(19) . . ?
N4 Fe1 N1 93.03(18) . . ?
N6 Fe1 N1 174.88(19) . . ?
N3 Fe1 N1 93.06(18) . . ?
N2 Fe1 N5 91.66(18) . . ?
N4 Fe1 N5 173.12(17) . . ?
N6 Fe1 N5 83.78(17) . . ?
N3 Fe1 N5 91.20(18) . . ?
N1 Fe1 N5 91.84(18) . . ?
C1 N1 Fe1 109.6(3) . . ?
C1 N1 H1A 110.0 . . ?
Fe1 N1 H1A 109.7 . . ?
C1 N1 H1B 109.8 . . ?
Fe1 N1 H1B 109.7 . . ?
H1A N1 H1B 108.2 . . ?
C8 N2 C9 117.1(5) . . ?
C8 N2 Fe1 129.0(4) . . ?
C9 N2 Fe1 113.9(3) . . ?
C10 N3 Fe1 109.1(3) . . ?
C10 N3 H3A 109.9 . . ?
Fe1 N3 H3A 109.8 . . ?
C10 N3 H3B 110.0 . . ?
Fe1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C17 N4 C18 117.3(4) . . ?
C17 N4 Fe1 129.6(4) . . ?
C18 N4 Fe1 112.8(3) . . ?
C19 N5 Fe1 108.7(3) . . ?
C19 N5 H5A 109.9 . . ?
Fe1 N5 H5A 109.9 . . ?
C19 N5 H5B 110.1 . . ?
Fe1 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C26 N6 C27 117.0(4) . . ?
C26 N6 Fe1 129.8(4) . . ?
C27 N6 Fe1 113.1(3) . . ?
C2 C1 C9 119.0(6) . . ?
C2 C1 N1 125.3(6) . . ?
C9 C1 N1 115.8(5) . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 121.9(7) . . ?
C4 C3 H3C 119.0 . . ?
C2 C3 H3C 119.0 . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C4 C5 C6 126.6(6) . . ?
C4 C5 C9 116.4(7) . . ?
C6 C5 C9 117.0(6) . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7C 120.4 . . ?
C8 C7 H7C 120.4 . . ?
N2 C8 C7 124.6(6) . . ?
N2 C8 H8A 117.7 . . ?
C7 C8 H8A 117.7 . . ?
N2 C9 C1 116.9(4) . . ?
N2 C9 C5 121.8(5) . . ?
C1 C9 C5 121.2(5) . . ?
C11 C10 C18 120.7(5) . . ?
C11 C10 N3 124.3(5) . . ?
C18 C10 N3 114.9(4) . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11C 120.2 . . ?
C12 C11 H11C 120.2 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C18 C14 C15 117.1(5) . . ?
C18 C14 C13 118.7(5) . . ?
C15 C14 C13 124.2(5) . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
N4 C17 C16 123.4(5) . . ?
N4 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
N4 C18 C10 117.3(4) . . ?
N4 C18 C14 123.3(5) . . ?
C10 C18 C14 119.4(5) . . ?
C20 C19 C27 121.3(5) . . ?
C20 C19 N5 123.0(5) . . ?
C27 C19 N5 115.8(4) . . ?
C19 C20 C21 118.3(6) . . ?
C19 C20 H20A 120.9 . . ?
C21 C20 H20A 120.9 . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C27 118.9(5) . . ?
C24 C23 C22 123.9(5) . . ?
C27 C23 C22 117.2(5) . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N6 C26 C25 124.2(5) . . ?
N6 C26 H26A 117.9 . . ?
C25 C26 H26A 117.9 . . ?
N6 C27 C19 118.2(4) . . ?
N6 C27 C23 121.0(5) . . ?
C19 C27 C23 120.8(5) . . ?
N12 Fe2 N8 98.20(18) . . ?
N12 Fe2 N10 94.61(17) . . ?
N8 Fe2 N10 93.65(18) . . ?
N12 Fe2 N11 83.00(18) . . ?
N8 Fe2 N11 173.57(18) . . ?
N10 Fe2 N11 92.54(18) . . ?
N12 Fe2 N9 175.27(19) . . ?
N8 Fe2 N9 86.21(18) . . ?
N10 Fe2 N9 83.36(16) . . ?
N11 Fe2 N9 92.80(18) . . ?
N12 Fe2 N7 90.12(18) . . ?
N8 Fe2 N7 82.92(18) . . ?
N10 Fe2 N7 174.52(19) . . ?
N11 Fe2 N7 90.77(18) . . ?
N9 Fe2 N7 92.13(17) . . ?
C28 N7 Fe2 108.0(3) . . ?
C28 N7 H7A 110.1 . . ?
Fe2 N7 H7A 110.1 . . ?
C28 N7 H7B 110.1 . . ?
Fe2 N7 H7B 110.1 . . ?
H7A N7 H7B 108.5 . . ?
C35 N8 C36 116.3(5) . . ?
C35 N8 Fe2 130.4(4) . . ?
C36 N8 Fe2 112.6(4) . . ?
C37 N9 Fe2 109.3(3) . . ?
C37 N9 H9A 110.1 . . ?
Fe2 N9 H9A 109.9 . . ?
C37 N9 H9B 109.6 . . ?
Fe2 N9 H9B 109.6 . . ?
H9A N9 H9B 108.2 . . ?
C44 N10 C45 117.5(4) . . ?
C44 N10 Fe2 129.8(4) . . ?
C45 N10 Fe2 112.7(3) . . ?
C46 N11 Fe2 110.4(3) . . ?
C46 N11 H11A 109.7 . . ?
Fe2 N11 H11A 109.6 . . ?
C46 N11 H11B 109.4 . . ?
Fe2 N11 H11B 109.5 . . ?
H11A N11 H11B 108.1 . . ?
C53 N12 C54 117.8(5) . . ?
C53 N12 Fe2 128.7(4) . . ?
C54 N12 Fe2 113.5(3) . . ?
C29 C28 C36 121.4(6) . . ?
C29 C28 N7 123.7(6) . . ?
C36 C28 N7 114.9(5) . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 120.7(6) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C36 119.1(7) . . ?
C31 C32 C33 124.9(6) . . ?
C36 C32 C33 115.9(6) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.7(6) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
N8 C35 C34 123.7(6) . . ?
N8 C35 H35A 118.2 . . ?
C34 C35 H35A 118.2 . . ?
N8 C36 C32 124.2(6) . . ?
N8 C36 C28 117.1(5) . . ?
C32 C36 C28 118.7(5) . . ?
C38 C37 C45 120.7(5) . . ?
C38 C37 N9 124.5(5) . . ?
C45 C37 N9 114.8(4) . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 121.9(6) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C42 125.8(5) . . ?
C40 C41 C45 117.5(5) . . ?
C42 C41 C45 116.7(5) . . ?
C43 C42 C41 120.5(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
N10 C44 C43 122.8(5) . . ?
N10 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
N10 C45 C37 117.5(4) . . ?
N10 C45 C41 122.7(4) . . ?
C37 C45 C41 119.8(4) . . ?
C47 C46 C54 119.8(5) . . ?
C47 C46 N11 126.5(5) . . ?
C54 C46 N11 113.6(5) . . ?
C46 C47 C48 121.5(6) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 121.3(6) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C51 C50 C49 124.9(6) . . ?
C51 C50 C54 116.9(6) . . ?
C49 C50 C54 118.2(6) . . ?
C52 C51 C50 120.1(6) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
N12 C53 C52 122.5(6) . . ?
N12 C53 H53A 118.7 . . ?
C52 C53 H53A 118.7 . . ?
N12 C54 C50 123.0(5) . . ?
N12 C54 C46 117.8(5) . . ?
C50 C54 C46 119.3(6) . . ?
C60 C55 C56 120.3(8) . . ?
C60 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C57 C56 C55 118.9(10) . . ?
C57 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
C56 C57 C58 123.0(9) . . ?
C56 C57 H57A 118.5 . . ?
C58 C57 H57A 118.5 . . ?
C57 C58 C59 116.4(7) . . ?
C57 C58 B1 123.7(7) . . ?
C59 C58 B1 119.9(7) . . ?
C60 C59 C58 120.7(9) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C55 C60 C59 120.7(10) . . ?
C55 C60 H60A 119.7 . . ?
C59 C60 H60A 119.7 . . ?
C62 C61 C66 121.1(6) . . ?
C62 C61 H61A 119.5 . . ?
C66 C61 H61A 119.5 . . ?
C61 C62 C63 118.5(6) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63A 119.6 . . ?
C64 C63 H63A 119.6 . . ?
C65 C64 C63 122.5(5) . . ?
C65 C64 H64A 118.7 . . ?
C63 C64 H64A 118.7 . . ?
C64 C65 C66 114.8(6) . . ?
C64 C65 B1 123.7(5) . . ?
C66 C65 B1 121.4(5) . . ?
C61 C66 C65 122.3(6) . . ?
C61 C66 H66A 118.8 . . ?
C65 C66 H66A 118.8 . . ?
C68 C67 C72 118.8(6) . . ?
C68 C67 H67A 120.6 . . ?
C72 C67 H67A 120.6 . . ?
C67 C68 C69 119.5(6) . . ?
C67 C68 H68A 120.3 . . ?
C69 C68 H68A 120.3 . . ?
C68 C69 C70 124.7(6) . . ?
C68 C69 H69A 117.6 . . ?
C70 C69 H69A 117.6 . . ?
C69 C70 C71 113.3(5) . . ?
C69 C70 B1 124.4(5) . . ?
C71 C70 B1 122.3(5) . . ?
C72 C71 C70 123.1(6) . . ?
C72 C71 H71A 118.4 . . ?
C70 C71 H71A 118.4 . . ?
C71 C72 C67 120.6(6) . . ?
C71 C72 H72A 119.7 . . ?
C67 C72 H72A 119.7 . . ?
C78 C73 C74 120.6(5) . . ?
C78 C73 H73A 119.7 . . ?
C74 C73 H73A 119.7 . . ?
C73 C74 C75 122.9(5) . . ?
C73 C74 H74A 118.6 . . ?
C75 C74 H74A 118.6 . . ?
C74 C75 C76 114.7(5) . . ?
C74 C75 B1 125.6(5) . . ?
C76 C75 B1 119.6(5) . . ?
C77 C76 C75 122.8(5) . . ?
C77 C76 H76A 118.6 . . ?
C75 C76 H76A 118.6 . . ?
C76 C77 C78 120.1(5) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C73 C78 C77 118.9(5) . . ?
C73 C78 H78A 120.5 . . ?
C77 C78 H78A 120.5 . . ?
C75 B1 C70 111.2(5) . . ?
C75 B1 C58 108.6(5) . . ?
C70 B1 C58 110.0(5) . . ?
C75 B1 C65 108.6(5) . . ?
C70 B1 C65 110.4(5) . . ?
C58 B1 C65 107.9(5) . . ?
C84 C79 C80 119.3(6) . . ?
C84 C79 H79A 120.3 . . ?
C80 C79 H79A 120.3 . . ?
C79 C80 C81 119.9(5) . . ?
C79 C80 H80A 120.0 . . ?
C81 C80 H80A 120.0 . . ?
C80 C81 C82 122.7(5) . . ?
C80 C81 H81A 118.6 . . ?
C82 C81 H81A 118.6 . . ?
C83 C82 C81 114.7(5) . . ?
C83 C82 B2 121.1(5) . . ?
C81 C82 B2 124.2(4) . . ?
C82 C83 C84 123.0(6) . . ?
C82 C83 H83A 118.5 . . ?
C84 C83 H83A 118.5 . . ?
C79 C84 C83 120.3(6) . . ?
C79 C84 H84A 119.8 . . ?
C83 C84 H84A 119.8 . . ?
C90 C85 C86 118.9(5) . . ?
C90 C85 H85A 120.5 . . ?
C86 C85 H85A 120.5 . . ?
C87 C86 C85 120.4(6) . . ?
C87 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C86 C87 C88 121.8(6) . . ?
C86 C87 H87A 119.1 . . ?
C88 C87 H87A 119.1 . . ?
C89 C88 C87 115.8(5) . . ?
C89 C88 B2 121.5(5) . . ?
C87 C88 B2 122.6(5) . . ?
C88 C89 C90 121.3(6) . . ?
C88 C89 H89A 119.3 . . ?
C90 C89 H89A 119.3 . . ?
C85 C90 C89 121.7(6) . . ?
C85 C90 H90A 119.2 . . ?
C89 C90 H90A 119.2 . . ?
C96 C91 C92 121.1(5) . . ?
C96 C91 H91A 119.4 . . ?
C92 C91 H91A 119.4 . . ?
C93 C92 C91 118.9(5) . . ?
C93 C92 H92A 120.5 . . ?
C91 C92 H92A 120.5 . . ?
C92 C93 C94 120.0(5) . . ?
C92 C93 H93A 120.0 . . ?
C94 C93 H93A 120.0 . . ?
C93 C94 C95 122.9(5) . . ?
C93 C94 H94A 118.6 . . ?
C95 C94 H94A 118.6 . . ?
C94 C95 C96 114.6(4) . . ?
C94 C95 B2 122.6(4) . . ?
C96 C95 B2 122.5(4) . . ?
C91 C96 C95 122.4(5) . . ?
C91 C96 H96A 118.8 . . ?
C95 C96 H96A 118.8 . . ?
C98 C97 C102 122.4(5) . . ?
C98 C97 H97A 118.8 . . ?
C102 C97 H97A 118.8 . . ?
C99 C98 C97 120.9(5) . . ?
C99 C98 H98A 119.5 . . ?
C97 C98 H98A 119.5 . . ?
C100 C99 C98 118.3(5) . . ?
C100 C99 H99A 120.8 . . ?
C98 C99 H99A 120.8 . . ?
C99 C100 C101 120.8(5) . . ?
C99 C100 H10G 119.6 . . ?
C101 C100 H10G 119.6 . . ?
C100 C101 C102 122.8(5) . . ?
C100 C101 H10H 118.6 . . ?
C102 C101 H10H 118.6 . . ?
C101 C102 C97 114.7(4) . . ?
C101 C102 B2 123.7(4) . . ?
C97 C102 B2 121.3(4) . . ?
C95 B2 C102 112.2(4) . . ?
C95 B2 C82 104.7(4) . . ?
C102 B2 C82 114.2(4) . . ?
C95 B2 C88 111.6(4) . . ?
C102 B2 C88 104.5(4) . . ?
C82 B2 C88 109.7(4) . . ?
C104 C103 C108 120.3(6) . . ?
C104 C103 H10A 119.8 . . ?
C108 C103 H10A 119.8 . . ?
C105 C104 C103 119.7(6) . . ?
C105 C104 H10B 120.2 . . ?
C103 C104 H10B 120.2 . . ?
C104 C105 C106 119.2(6) . . ?
C104 C105 H10C 120.4 . . ?
C106 C105 H10C 120.4 . . ?
C105 C106 C107 123.4(6) . . ?
C105 C106 H10D 118.3 . . ?
C107 C106 H10D 118.3 . . ?
C108 C107 C106 114.3(5) . . ?
C108 C107 B3 126.0(5) . . ?
C106 C107 B3 119.4(5) . . ?
C103 C108 C107 123.1(6) . . ?
C103 C108 H10E 118.5 . . ?
C107 C108 H10E 118.5 . . ?
C114 C109 C110 119.5(5) . . ?
C114 C109 H10F 120.2 . . ?
C110 C109 H10F 120.2 . . ?
C111 C110 C109 119.1(5) . . ?
C111 C110 H11D 120.5 . . ?
C109 C110 H11D 120.5 . . ?
C110 C111 C112 123.4(5) . . ?
C110 C111 H11E 118.3 . . ?
C112 C111 H11E 118.3 . . ?
C113 C112 C111 115.4(4) . . ?
C113 C112 B3 126.1(4) . . ?
C111 C112 B3 118.4(4) . . ?
C112 C113 C114 122.7(5) . . ?
C112 C113 H11F 118.6 . . ?
C114 C113 H11F 118.6 . . ?
C109 C114 C113 119.7(5) . . ?
C109 C114 H11G 120.1 . . ?
C113 C114 H11G 120.1 . . ?
C120 C115 C116 120.0(5) . . ?
C120 C115 H11H 120.0 . . ?
C116 C115 H11H 120.0 . . ?
C115 C116 C117 120.0(6) . . ?
C115 C116 H11I 120.0 . . ?
C117 C116 H11I 120.0 . . ?
C116 C117 C118 121.7(6) . . ?
C116 C117 H11J 119.1 . . ?
C118 C117 H11J 119.1 . . ?
C119 C118 C117 115.8(5) . . ?
C119 C118 B3 120.2(5) . . ?
C117 C118 B3 124.0(5) . . ?
C120 C119 C118 122.9(5) . . ?
C120 C119 H11K 118.6 . . ?
C118 C119 H11K 118.6 . . ?
C115 C120 C119 119.6(6) . . ?
C115 C120 H12B 120.2 . . ?
C119 C120 H12B 120.2 . . ?
C126 C121 C122 119.9(5) . . ?
C126 C121 H12C 120.0 . . ?
C122 C121 H12C 120.0 . . ?
C121 C122 C123 119.0(5) . . ?
C121 C122 H12D 120.5 . . ?
C123 C122 H12D 120.5 . . ?
C124 C123 C122 119.6(5) . . ?
C124 C123 H12E 120.2 . . ?
C122 C123 H12E 120.2 . . ?
C123 C124 C125 123.3(5) . . ?
C123 C124 H12F 118.3 . . ?
C125 C124 H12F 118.3 . . ?
C126 C125 C124 114.5(4) . . ?
C126 C125 B3 123.9(4) . . ?
C124 C125 B3 121.6(4) . . ?
C121 C126 C125 123.5(5) . . ?
C121 C126 H12G 118.3 . . ?
C125 C126 H12G 118.3 . . ?
C107 B3 C112 104.9(4) . . ?
C107 B3 C118 113.1(4) . . ?
C112 B3 C118 111.4(4) . . ?
C107 B3 C125 111.8(4) . . ?
C112 B3 C125 109.5(4) . . ?
C118 B3 C125 106.2(4) . . ?
C132 C127 C128 119.0(6) . . ?
C132 C127 H12H 120.5 . . ?
C128 C127 H12H 120.5 . . ?
C129 C128 C127 120.3(6) . . ?
C129 C128 H12I 119.8 . . ?
C127 C128 H12I 119.8 . . ?
C128 C129 C130 123.1(5) . . ?
C128 C129 H12J 118.5 . . ?
C130 C129 H12J 118.5 . . ?
C131 C130 C129 115.2(5) . . ?
C131 C130 B4 121.1(5) . . ?
C129 C130 B4 123.5(5) . . ?
C130 C131 C132 122.1(5) . . ?
C130 C131 H13B 118.9 . . ?
C132 C131 H13B 118.9 . . ?
C127 C132 C131 120.2(6) . . ?
C127 C132 H13C 119.9 . . ?
C131 C132 H13C 119.9 . . ?
C134 C133 C138 122.6(5) . . ?
C134 C133 H13D 118.7 . . ?
C138 C133 H13D 118.7 . . ?
C133 C134 C135 115.1(5) . . ?
C133 C134 B4 124.2(5) . . ?
C135 C134 B4 120.6(5) . . ?
C136 C135 C134 122.9(6) . . ?
C136 C135 H13E 118.6 . . ?
C134 C135 H13E 118.6 . . ?
C135 C136 C137 119.9(6) . . ?
C135 C136 H13F 120.0 . . ?
C137 C136 H13F 120.0 . . ?
C138 C137 C136 119.4(6) . . ?
C138 C137 H13G 120.3 . . ?
C136 C137 H13G 120.3 . . ?
C137 C138 C133 120.0(6) . . ?
C137 C138 H13H 120.0 . . ?
C133 C138 H13H 120.0 . . ?
C140 C139 C144 118.3(5) . . ?
C140 C139 H13I 120.8 . . ?
C144 C139 H13I 120.8 . . ?
C139 C140 C141 121.2(5) . . ?
C139 C140 H14A 119.4 . . ?
C141 C140 H14A 119.4 . . ?
C140 C141 C142 122.4(5) . . ?
C140 C141 H14B 118.8 . . ?
C142 C141 H14B 118.8 . . ?
C141 C142 C143 115.1(4) . . ?
C141 C142 B4 124.2(5) . . ?
C143 C142 B4 120.6(4) . . ?
C144 C143 C142 122.1(5) . . ?
C144 C143 H14C 118.9 . . ?
C142 C143 H14C 118.9 . . ?
C143 C144 C139 120.8(6) . . ?
C143 C144 H14D 119.6 . . ?
C139 C144 H14D 119.6 . . ?
C146 C145 C150 118.3(5) . . ?
C146 C145 H14E 120.9 . . ?
C150 C145 H14E 120.9 . . ?
C145 C146 C147 121.3(5) . . ?
C145 C146 H14F 119.4 . . ?
C147 C146 H14F 119.4 . . ?
C148 C147 C146 122.1(5) . . ?
C148 C147 H14G 119.0 . . ?
C146 C147 H14G 119.0 . . ?
C147 C148 C149 114.7(5) . . ?
C147 C148 B4 123.6(4) . . ?
C149 C148 B4 121.7(5) . . ?
C150 C149 C148 123.0(5) . . ?
C150 C149 H14H 118.5 . . ?
C148 C149 H14H 118.5 . . ?
C149 C150 C145 120.7(5) . . ?
C149 C150 H15B 119.7 . . ?
C145 C150 H15B 119.7 . . ?
C142 B4 C134 110.0(4) . . ?
C142 B4 C148 108.8(4) . . ?
C134 B4 C148 111.6(4) . . ?
C142 B4 C130 109.7(4) . . ?
C134 B4 C130 108.3(4) . . ?
C148 B4 C130 108.4(4) . . ?
C152 C151 H15C 109.5 . . ?
C152 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C152 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
O1 C152 C151 122.4(8) . . ?
O1 C152 C153 119.4(7) . . ?
C151 C152 C153 118.2(7) . . ?
C152 C153 H15F 109.5 . . ?
C152 C153 H15G 109.5 . . ?
H15F C153 H15G 109.5 . . ?
C152 C153 H15H 109.5 . . ?
H15F C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C155 C154 H15I 109.5 . . ?
C155 C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?
C155 C154 H15K 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
O2 C155 C154 121.8(8) . . ?
O2 C155 C156 120.4(6) . . ?
C154 C155 C156 117.7(7) . . ?
C155 C156 H15L 109.5 . . ?
C155 C156 H15M 109.5 . . ?
H15L C156 H15M 109.5 . . ?
C155 C156 H15N 109.5 . . ?
H15L C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C158 O3 C15A 47.0(14) . . ?
O3 C158 C15A 92(2) . . ?
O3 C158 C159 126.6(12) . . ?
C15A C158 C159 111(2) . . ?
O3 C158 C157 117.6(11) . . ?
C159 C158 C157 113.7(10) . . ?
C158 C159 H15R 109.5 . . ?
C158 C159 H15S 109.5 . . ?
H15R C159 H15S 109.5 . . ?
C158 C159 H15T 109.5 . . ?
H15R C159 H15T 109.5 . . ?
H15S C159 H15T 109.5 . . ?
C158 C157 H15O 109.5 . . ?
C158 C157 H15P 109.5 . . ?
H15O C157 H15P 109.5 . . ?
C158 C157 H15Q 109.5 . . ?
H15O C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C158 C15A O3 41.0(13) . . ?
C158 C15A H15U 109.5 . . ?
O3 C15A H15U 150.4 . . ?
C158 C15A H15V 109.5 . . ?
O3 C15A H15V 86.7 . . ?
H15U C15A H15V 109.5 . . ?
C158 C15A H15W 109.5 . . ?
O3 C15A H15W 86.7 . . ?
H15U C15A H15W 109.5 . . ?
H15V C15A H15W 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -174.9(4) . . . . ?
Fe1 N1 C1 C9 5.2(5) . . . . ?
C9 C1 C2 C3 -1.1(8) . . . . ?
N1 C1 C2 C3 179.0(5) . . . . ?
C1 C2 C3 C4 3.2(10) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C3 C4 C5 C6 178.4(6) . . . . ?
C3 C4 C5 C9 -0.9(9) . . . . ?
C4 C5 C6 C7 177.8(6) . . . . ?
C9 C5 C6 C7 -2.9(8) . . . . ?
C5 C6 C7 C8 0.3(9) . . . . ?
C9 N2 C8 C7 -0.1(8) . . . . ?
Fe1 N2 C8 C7 179.4(4) . . . . ?
C6 C7 C8 N2 1.3(9) . . . . ?
C8 N2 C9 C1 177.9(5) . . . . ?
Fe1 N2 C9 C1 -1.6(5) . . . . ?
C8 N2 C9 C5 -2.7(7) . . . . ?
Fe1 N2 C9 C5 177.8(4) . . . . ?
C2 C1 C9 N2 177.5(5) . . . . ?
N1 C1 C9 N2 -2.6(6) . . . . ?
C2 C1 C9 C5 -1.9(7) . . . . ?
N1 C1 C9 C5 178.0(4) . . . . ?
C4 C5 C9 N2 -176.5(5) . . . . ?
C6 C5 C9 N2 4.2(7) . . . . ?
C4 C5 C9 C1 2.9(7) . . . . ?
C6 C5 C9 C1 -176.5(5) . . . . ?
Fe1 N3 C10 C11 170.3(4) . . . . ?
Fe1 N3 C10 C18 -11.7(5) . . . . ?
C18 C10 C11 C12 -0.8(8) . . . . ?
N3 C10 C11 C12 177.2(5) . . . . ?
C10 C11 C12 C13 0.5(9) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C18 0.7(8) . . . . ?
C12 C13 C14 C15 -178.4(6) . . . . ?
C18 C14 C15 C16 -1.3(8) . . . . ?
C13 C14 C15 C16 177.9(5) . . . . ?
C14 C15 C16 C17 2.2(8) . . . . ?
C18 N4 C17 C16 -1.2(8) . . . . ?
Fe1 N4 C17 C16 171.5(4) . . . . ?
C15 C16 C17 N4 -1.0(8) . . . . ?
C17 N4 C18 C10 -177.0(5) . . . . ?
Fe1 N4 C18 C10 9.1(6) . . . . ?
C17 N4 C18 C14 2.2(7) . . . . ?
Fe1 N4 C18 C14 -171.7(4) . . . . ?
C11 C10 C18 N4 -179.8(5) . . . . ?
N3 C10 C18 N4 2.1(7) . . . . ?
C11 C10 C18 C14 1.0(8) . . . . ?
N3 C10 C18 C14 -177.1(5) . . . . ?
C15 C14 C18 N4 -1.0(8) . . . . ?
C13 C14 C18 N4 179.9(5) . . . . ?
C15 C14 C18 C10 178.2(5) . . . . ?
C13 C14 C18 C10 -1.0(8) . . . . ?
Fe1 N5 C19 C20 -173.5(5) . . . . ?
Fe1 N5 C19 C27 5.8(5) . . . . ?
C27 C19 C20 C21 0.3(10) . . . . ?
N5 C19 C20 C21 179.6(6) . . . . ?
C19 C20 C21 C22 2.2(12) . . . . ?
C20 C21 C22 C23 -1.8(12) . . . . ?
C21 C22 C23 C24 178.9(7) . . . . ?
C21 C22 C23 C27 -1.0(10) . . . . ?
C27 C23 C24 C25 -1.8(8) . . . . ?
C22 C23 C24 C25 178.3(6) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C27 N6 C26 C25 0.9(8) . . . . ?
Fe1 N6 C26 C25 -179.6(4) . . . . ?
C24 C25 C26 N6 0.7(9) . . . . ?
C26 N6 C27 C19 177.0(5) . . . . ?
Fe1 N6 C27 C19 -2.6(6) . . . . ?
C26 N6 C27 C23 -2.9(7) . . . . ?
Fe1 N6 C27 C23 177.4(4) . . . . ?
C20 C19 C27 N6 176.9(6) . . . . ?
N5 C19 C27 N6 -2.3(7) . . . . ?
C20 C19 C27 C23 -3.1(8) . . . . ?
N5 C19 C27 C23 177.6(4) . . . . ?
C24 C23 C27 N6 3.4(7) . . . . ?
C22 C23 C27 N6 -176.6(5) . . . . ?
C24 C23 C27 C19 -176.5(5) . . . . ?
C22 C23 C27 C19 3.4(8) . . . . ?
Fe2 N7 C28 C29 -162.1(5) . . . . ?
Fe2 N7 C28 C36 17.8(5) . . . . ?
C36 C28 C29 C30 2.1(9) . . . . ?
N7 C28 C29 C30 -178.1(5) . . . . ?
C28 C29 C30 C31 0.6(10) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C30 C31 C32 C36 -0.7(9) . . . . ?
C30 C31 C32 C33 178.5(6) . . . . ?
C31 C32 C33 C34 179.2(6) . . . . ?
C36 C32 C33 C34 -1.5(9) . . . . ?
C32 C33 C34 C35 -2.0(9) . . . . ?
C36 N8 C35 C34 0.4(8) . . . . ?
Fe2 N8 C35 C34 -169.4(4) . . . . ?
C33 C34 C35 N8 2.7(9) . . . . ?
C35 N8 C36 C32 -4.3(7) . . . . ?
Fe2 N8 C36 C32 167.3(4) . . . . ?
C35 N8 C36 C28 176.5(5) . . . . ?
Fe2 N8 C36 C28 -11.9(6) . . . . ?
C31 C32 C36 N8 -175.8(5) . . . . ?
C33 C32 C36 N8 4.9(8) . . . . ?
C31 C32 C36 C28 3.3(8) . . . . ?
C33 C32 C36 C28 -176.0(5) . . . . ?
C29 C28 C36 N8 175.2(5) . . . . ?
N7 C28 C36 N8 -4.7(7) . . . . ?
C29 C28 C36 C32 -4.0(8) . . . . ?
N7 C28 C36 C32 176.1(4) . . . . ?
Fe2 N9 C37 C38 167.9(5) . . . . ?
Fe2 N9 C37 C45 -13.9(5) . . . . ?
C45 C37 C38 C39 -1.5(9) . . . . ?
N9 C37 C38 C39 176.5(6) . . . . ?
C37 C38 C39 C40 -0.4(10) . . . . ?
C38 C39 C40 C41 0.5(11) . . . . ?
C39 C40 C41 C42 -177.2(6) . . . . ?
C39 C40 C41 C45 1.2(9) . . . . ?
C40 C41 C42 C43 -180.0(6) . . . . ?
C45 C41 C42 C43 1.6(8) . . . . ?
C41 C42 C43 C44 1.4(9) . . . . ?
C45 N10 C44 C43 -1.4(8) . . . . ?
Fe2 N10 C44 C43 175.9(4) . . . . ?
C42 C43 C44 N10 -1.6(9) . . . . ?
C44 N10 C45 C37 -175.5(5) . . . . ?
Fe2 N10 C45 C37 6.7(6) . . . . ?
C44 N10 C45 C41 4.6(7) . . . . ?
Fe2 N10 C45 C41 -173.2(4) . . . . ?
C38 C37 C45 N10 -176.5(5) . . . . ?
N9 C37 C45 N10 5.2(7) . . . . ?
C38 C37 C45 C41 3.4(8) . . . . ?
N9 C37 C45 C41 -174.9(4) . . . . ?
C40 C41 C45 N10 176.7(5) . . . . ?
C42 C41 C45 N10 -4.7(7) . . . . ?
C40 C41 C45 C37 -3.2(7) . . . . ?
C42 C41 C45 C37 175.4(5) . . . . ?
Fe2 N11 C46 C47 -171.5(4) . . . . ?
Fe2 N11 C46 C54 10.8(5) . . . . ?
C54 C46 C47 C48 -2.4(8) . . . . ?
N11 C46 C47 C48 179.9(5) . . . . ?
C46 C47 C48 C49 3.0(8) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C48 C49 C50 C51 177.0(5) . . . . ?
C48 C49 C50 C54 -1.1(8) . . . . ?
C49 C50 C51 C52 -177.0(5) . . . . ?
C54 C50 C51 C52 1.1(8) . . . . ?
C50 C51 C52 C53 -3.3(8) . . . . ?
C54 N12 C53 C52 3.7(8) . . . . ?
Fe2 N12 C53 C52 -173.7(4) . . . . ?
C51 C52 C53 N12 0.8(9) . . . . ?
C53 N12 C54 C50 -6.0(7) . . . . ?
Fe2 N12 C54 C50 171.8(4) . . . . ?
C53 N12 C54 C46 174.3(5) . . . . ?
Fe2 N12 C54 C46 -7.9(5) . . . . ?
C51 C50 C54 N12 3.6(7) . . . . ?
C49 C50 C54 N12 -178.1(5) . . . . ?
C51 C50 C54 C46 -176.7(5) . . . . ?
C49 C50 C54 C46 1.6(7) . . . . ?
C47 C46 C54 N12 179.8(5) . . . . ?
N11 C46 C54 N12 -2.3(6) . . . . ?
C47 C46 C54 C50 0.1(7) . . . . ?
N11 C46 C54 C50 178.0(4) . . . . ?
C60 C55 C56 C57 -1.4(13) . . . . ?
C55 C56 C57 C58 0.2(12) . . . . ?
C56 C57 C58 C59 1.6(10) . . . . ?
C56 C57 C58 B1 -176.7(7) . . . . ?
C57 C58 C59 C60 -2.1(10) . . . . ?
B1 C58 C59 C60 176.2(6) . . . . ?
C56 C55 C60 C59 0.9(12) . . . . ?
C58 C59 C60 C55 0.9(11) . . . . ?
C66 C61 C62 C63 -0.3(10) . . . . ?
C61 C62 C63 C64 1.8(9) . . . . ?
C62 C63 C64 C65 -1.3(9) . . . . ?
C63 C64 C65 C66 -0.7(8) . . . . ?
C63 C64 C65 B1 177.0(5) . . . . ?
C62 C61 C66 C65 -1.7(10) . . . . ?
C64 C65 C66 C61 2.2(9) . . . . ?
B1 C65 C66 C61 -175.5(6) . . . . ?
C72 C67 C68 C69 -3.1(9) . . . . ?
C67 C68 C69 C70 3.0(10) . . . . ?
C68 C69 C70 C71 -1.4(9) . . . . ?
C68 C69 C70 B1 -177.8(6) . . . . ?
C69 C70 C71 C72 0.0(8) . . . . ?
B1 C70 C71 C72 176.5(5) . . . . ?
C70 C71 C72 C67 -0.3(9) . . . . ?
C68 C67 C72 C71 1.9(9) . . . . ?
C78 C73 C74 C75 0.1(9) . . . . ?
C73 C74 C75 C76 0.9(8) . . . . ?
C73 C74 C75 B1 -176.7(5) . . . . ?
C74 C75 C76 C77 -0.1(8) . . . . ?
B1 C75 C76 C77 177.6(5) . . . . ?
C75 C76 C77 C78 -1.6(9) . . . . ?
C74 C73 C78 C77 -1.8(8) . . . . ?
C76 C77 C78 C73 2.5(8) . . . . ?
C74 C75 B1 C70 -112.7(6) . . . . ?
C76 C75 B1 C70 69.9(7) . . . . ?
C74 C75 B1 C58 8.5(9) . . . . ?
C76 C75 B1 C58 -168.9(6) . . . . ?
C74 C75 B1 C65 125.7(6) . . . . ?
C76 C75 B1 C65 -51.8(7) . . . . ?
C69 C70 B1 C75 -17.4(8) . . . . ?
C71 C70 B1 C75 166.5(5) . . . . ?
C69 C70 B1 C58 -137.8(6) . . . . ?
C71 C70 B1 C58 46.1(7) . . . . ?
C69 C70 B1 C65 103.2(6) . . . . ?
C71 C70 B1 C65 -72.9(6) . . . . ?
C57 C58 B1 C75 93.5(7) . . . . ?
C59 C58 B1 C75 -84.7(7) . . . . ?
C57 C58 B1 C70 -144.6(6) . . . . ?
C59 C58 B1 C70 37.2(8) . . . . ?
C57 C58 B1 C65 -24.1(8) . . . . ?
C59 C58 B1 C65 157.7(6) . . . . ?
C64 C65 B1 C75 158.6(5) . . . . ?
C66 C65 B1 C75 -23.9(7) . . . . ?
C64 C65 B1 C70 36.5(7) . . . . ?
C66 C65 B1 C70 -146.0(5) . . . . ?
C64 C65 B1 C58 -83.8(6) . . . . ?
C66 C65 B1 C58 93.7(6) . . . . ?
C84 C79 C80 C81 1.5(8) . . . . ?
C79 C80 C81 C82 -0.2(8) . . . . ?
C80 C81 C82 C83 -1.8(7) . . . . ?
C80 C81 C82 B2 -178.9(5) . . . . ?
C81 C82 C83 C84 2.6(8) . . . . ?
B2 C82 C83 C84 179.8(5) . . . . ?
C80 C79 C84 C83 -0.7(9) . . . . ?
C82 C83 C84 C79 -1.4(10) . . . . ?
C90 C85 C86 C87 -1.0(9) . . . . ?
C85 C86 C87 C88 -1.7(9) . . . . ?
C86 C87 C88 C89 4.2(8) . . . . ?
C86 C87 C88 B2 179.8(5) . . . . ?
C87 C88 C89 C90 -4.2(7) . . . . ?
B2 C88 C89 C90 -179.8(5) . . . . ?
C86 C85 C90 C89 1.0(8) . . . . ?
C88 C89 C90 C85 1.7(8) . . . . ?
C96 C91 C92 C93 -1.1(8) . . . . ?
C91 C92 C93 C94 2.4(9) . . . . ?
C92 C93 C94 C95 -1.1(9) . . . . ?
C93 C94 C95 C96 -1.3(8) . . . . ?
C93 C94 C95 B2 -175.0(5) . . . . ?
C92 C91 C96 C95 -1.5(8) . . . . ?
C94 C95 C96 C91 2.6(7) . . . . ?
B2 C95 C96 C91 176.3(5) . . . . ?
C102 C97 C98 C99 1.8(8) . . . . ?
C97 C98 C99 C100 0.9(8) . . . . ?
C98 C99 C100 C101 -2.2(8) . . . . ?
C99 C100 C101 C102 1.1(8) . . . . ?
C100 C101 C102 C97 1.4(7) . . . . ?
C100 C101 C102 B2 176.7(5) . . . . ?
C98 C97 C102 C101 -2.8(7) . . . . ?
C98 C97 C102 B2 -178.2(5) . . . . ?
C94 C95 B2 C102 -147.9(5) . . . . ?
C96 C95 B2 C102 38.8(6) . . . . ?
C94 C95 B2 C82 87.7(5) . . . . ?
C96 C95 B2 C82 -85.6(5) . . . . ?
C94 C95 B2 C88 -31.0(7) . . . . ?
C96 C95 B2 C88 155.8(5) . . . . ?
C101 C102 B2 C95 27.9(7) . . . . ?
C97 C102 B2 C95 -157.2(4) . . . . ?
C101 C102 B2 C82 146.8(5) . . . . ?
C97 C102 B2 C82 -38.2(6) . . . . ?
C101 C102 B2 C88 -93.2(5) . . . . ?
C97 C102 B2 C88 81.7(6) . . . . ?
C83 C82 B2 C95 -81.6(6) . . . . ?
C81 C82 B2 C95 95.3(5) . . . . ?
C83 C82 B2 C102 155.3(5) . . . . ?
C81 C82 B2 C102 -27.8(7) . . . . ?
C83 C82 B2 C88 38.3(6) . . . . ?
C81 C82 B2 C88 -144.8(5) . . . . ?
C89 C88 B2 C95 -40.5(6) . . . . ?
C87 C88 B2 C95 144.2(5) . . . . ?
C89 C88 B2 C102 81.0(5) . . . . ?
C87 C88 B2 C102 -94.3(6) . . . . ?
C89 C88 B2 C82 -156.1(4) . . . . ?
C87 C88 B2 C82 28.6(6) . . . . ?
C108 C103 C104 C105 -0.9(11) . . . . ?
C103 C104 C105 C106 0.7(11) . . . . ?
C104 C105 C106 C107 0.7(10) . . . . ?
C105 C106 C107 C108 -1.9(8) . . . . ?
C105 C106 C107 B3 -175.3(5) . . . . ?
C104 C103 C108 C107 -0.4(9) . . . . ?
C106 C107 C108 C103 1.7(8) . . . . ?
B3 C107 C108 C103 174.6(5) . . . . ?
C114 C109 C110 C111 1.4(8) . . . . ?
C109 C110 C111 C112 -0.2(9) . . . . ?
C110 C111 C112 C113 -1.9(8) . . . . ?
C110 C111 C112 B3 -178.9(5) . . . . ?
C111 C112 C113 C114 2.9(8) . . . . ?
B3 C112 C113 C114 179.6(5) . . . . ?
C110 C109 C114 C113 -0.5(8) . . . . ?
C112 C113 C114 C109 -1.8(8) . . . . ?
C120 C115 C116 C117 1.2(8) . . . . ?
C115 C116 C117 C118 -1.5(8) . . . . ?
C116 C117 C118 C119 0.2(7) . . . . ?
C116 C117 C118 B3 180.0(5) . . . . ?
C117 C118 C119 C120 1.6(7) . . . . ?
B3 C118 C119 C120 -178.2(5) . . . . ?
C116 C115 C120 C119 0.5(8) . . . . ?
C118 C119 C120 C115 -2.0(8) . . . . ?
C126 C121 C122 C123 1.7(7) . . . . ?
C121 C122 C123 C124 0.2(7) . . . . ?
C122 C123 C124 C125 -3.1(7) . . . . ?
C123 C124 C125 C126 3.7(7) . . . . ?
C123 C124 C125 B3 -176.6(4) . . . . ?
C122 C121 C126 C125 -1.0(8) . . . . ?
C124 C125 C126 C121 -1.7(7) . . . . ?
B3 C125 C126 C121 178.7(5) . . . . ?
C108 C107 B3 C112 -103.3(6) . . . . ?
C106 C107 B3 C112 69.3(6) . . . . ?
C108 C107 B3 C118 135.1(5) . . . . ?
C106 C107 B3 C118 -52.4(6) . . . . ?
C108 C107 B3 C125 15.3(7) . . . . ?
C106 C107 B3 C125 -172.1(4) . . . . ?
C113 C112 B3 C107 -111.8(5) . . . . ?
C111 C112 B3 C107 64.9(6) . . . . ?
C113 C112 B3 C118 10.9(7) . . . . ?
C111 C112 B3 C118 -172.4(4) . . . . ?
C113 C112 B3 C125 128.1(5) . . . . ?
C111 C112 B3 C125 -55.2(6) . . . . ?
C119 C118 B3 C107 172.1(4) . . . . ?
C117 C118 B3 C107 -7.7(7) . . . . ?
C119 C118 B3 C112 54.2(6) . . . . ?
C117 C118 B3 C112 -125.6(5) . . . . ?
C119 C118 B3 C125 -65.0(6) . . . . ?
C117 C118 B3 C125 115.2(5) . . . . ?
C126 C125 B3 C107 -136.9(5) . . . . ?
C124 C125 B3 C107 43.5(6) . . . . ?
C126 C125 B3 C112 -21.1(6) . . . . ?
C124 C125 B3 C112 159.3(4) . . . . ?
C126 C125 B3 C118 99.4(5) . . . . ?
C124 C125 B3 C118 -80.3(5) . . . . ?
C132 C127 C128 C129 2.0(11) . . . . ?
C127 C128 C129 C130 -0.4(10) . . . . ?
C128 C129 C130 C131 -0.6(8) . . . . ?
C128 C129 C130 B4 174.3(6) . . . . ?
C129 C130 C131 C132 0.0(8) . . . . ?
B4 C130 C131 C132 -175.0(5) . . . . ?
C128 C127 C132 C131 -2.6(10) . . . . ?
C130 C131 C132 C127 1.6(9) . . . . ?
C138 C133 C134 C135 0.8(8) . . . . ?
C138 C133 C134 B4 -176.3(5) . . . . ?
C133 C134 C135 C136 -1.6(8) . . . . ?
B4 C134 C135 C136 175.6(5) . . . . ?
C134 C135 C136 C137 0.9(9) . . . . ?
C135 C136 C137 C138 0.6(10) . . . . ?
C136 C137 C138 C133 -1.4(10) . . . . ?
C134 C133 C138 C137 0.6(9) . . . . ?
C144 C139 C140 C141 -0.3(8) . . . . ?
C139 C140 C141 C142 0.4(8) . . . . ?
C140 C141 C142 C143 -0.5(7) . . . . ?
C140 C141 C142 B4 175.3(5) . . . . ?
C141 C142 C143 C144 0.6(7) . . . . ?
B4 C142 C143 C144 -175.4(5) . . . . ?
C142 C143 C144 C139 -0.5(8) . . . . ?
C140 C139 C144 C143 0.3(8) . . . . ?
C150 C145 C146 C147 -0.4(7) . . . . ?
C145 C146 C147 C148 0.0(7) . . . . ?
C146 C147 C148 C149 0.2(6) . . . . ?
C146 C147 C148 B4 -178.2(4) . . . . ?
C147 C148 C149 C150 -0.1(7) . . . . ?
B4 C148 C149 C150 178.4(5) . . . . ?
C148 C149 C150 C145 -0.3(8) . . . . ?
C146 C145 C150 C149 0.6(7) . . . . ?
C141 C142 B4 C134 24.1(6) . . . . ?
C143 C142 B4 C134 -160.3(4) . . . . ?
C141 C142 B4 C148 -98.5(5) . . . . ?
C143 C142 B4 C148 77.1(5) . . . . ?
C141 C142 B4 C130 143.0(5) . . . . ?
C143 C142 B4 C130 -41.3(6) . . . . ?
C133 C134 B4 C142 98.5(6) . . . . ?
C135 C134 B4 C142 -78.5(6) . . . . ?
C133 C134 B4 C148 -140.6(5) . . . . ?
C135 C134 B4 C148 42.4(6) . . . . ?
C133 C134 B4 C130 -21.4(7) . . . . ?
C135 C134 B4 C130 161.6(5) . . . . ?
C147 C148 B4 C142 -23.5(6) . . . . ?
C149 C148 B4 C142 158.1(4) . . . . ?
C147 C148 B4 C134 -145.1(4) . . . . ?
C149 C148 B4 C134 36.5(6) . . . . ?
C147 C148 B4 C130 95.7(5) . . . . ?
C149 C148 B4 C130 -82.6(5) . . . . ?
C131 C130 B4 C142 -39.8(6) . . . . ?
C129 C130 B4 C142 145.5(5) . . . . ?
C131 C130 B4 C134 80.2(6) . . . . ?
C129 C130 B4 C134 -94.5(6) . . . . ?
C131 C130 B4 C148 -158.6(5) . . . . ?
C129 C130 B4 C148 26.8(7) . . . . ?
C15A O3 C158 C159 118(2) . . . . ?
C159 C158 C15A O3 -130.6(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O2 0.92 2.02 2.937(6) 172.2 .

_refine_diff_density_max         0.962
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_p_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1549835'
_audit_update_record             
;
2018-10-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-06
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H64 B2 Fe N6'
_chemical_formula_weight         1126.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3622(6)
_cell_length_b                   34.072(2)
_cell_length_c                   19.1112(11)
_cell_angle_alpha                90
_cell_angle_beta                 129.397(4)
_cell_angle_gamma                90
_cell_volume                     6220.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.9906
_cell_measurement_theta_min      2.7550
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26034
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        23.997
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5529
_reflns_number_total             9092
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     751
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.0388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All N(H,H) groups 
2. Uiso/Uaniso restraints and constraints 
B2 \\sim C61A \\sim C60A \\sim C62A \\sim C59A \\sim C63A \\sim C58A \\sim C0AA 
\\sim C52A \\sim C75A \\sim C1AA \\sim C69A \\sim C65A \\sim C57A \\sim C53A 
\\sim C74A \\sim C72A \\sim C68A \\sim C66A \\sim C56A \\sim C54A \\sim C73A 
\\sim C67A \\sim C55A \\sim C52 \\sim C53 \\sim C57 \\sim C54 \\sim C56 \\sim 
C63 \\sim C64 \\sim C70 \\sim C55 \\sim C58 \\sim C62 \\sim C65 \\sim C69 \\sim 
C71 \\sim C75 \\sim C59 \\sim C61 \\sim C2CA \\sim C92 \\sim C72 \\sim C74 
\\sim C60 \\sim C4CA \\sim C73: within 2A with sigma of 0.02 and sigma for 
terminal atoms of 0.04 
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim 
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C69 \\sim C92 \\sim 
C2CA \\sim C4CA \\sim C70 \\sim C71 \\sim C75 \\sim C72 \\sim C73 \\sim C74: 
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 
C61A \\sim C60A \\sim C73A \\sim C74A \\sim C59A \\sim C62A \\sim C72A \\sim 
C0AA \\sim C66A \\sim C69A \\sim C75A \\sim B2 \\sim C63A \\sim C58A \\sim C56A 
\\sim C55A \\sim C57A \\sim C54A \\sim C53A \\sim C52A \\sim C68A \\sim C67A 
\\sim C65A \\sim C1AA: within 2A with sigma of 0.02 and sigma for terminal 
atoms of 0.04 
C75A \\sim C74A: within 2A with sigma of 0.002 and sigma for terminal atoms of 
0.004 
C75A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 
3. Others 
 Sof(C75A)=Sof(H75A)=FVAR(1) 
 Fixed Sof: C52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) 
 C56(0.5) H56(0.5) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) 
 C60(0.5) H60(0.5) C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) C65(0.5) 
 H65(0.5) C69(0.5) H69(0.5) C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5) C73A(0.5) 
 H73A(0.5) C74A(0.5) H74A(0.5) C59A(0.5) H59A(0.5) C62A(0.5) H62A(0.5) 
 C72A(0.5) H72A(0.5) C0AA(0.5) C66A(0.5) H66A(0.5) C69A(0.5) H69A(0.5) 
 C63A(0.5) C58A(0.5) H58A(0.5) C56A(0.5) H56A(0.5) C55A(0.5) H55A(0.5) 
 C57A(0.5) H57A(0.5) C54A(0.5) H54A(0.5) C53A(0.5) H53A(0.5) C52A(0.5) C92(0.5) 
 H92(0.5) C68A(0.5) H68A(0.5) C2CA(0.5) H2CA(0.5) C67A(0.5) H67A(0.5) C4CA(0.5) 
 H4CA(0.5) C65A(0.5) H65A(0.5) C1AA(0.5) H1AA(0.5) C70(0.5) C71(0.5) H71(0.5) 
 C75(0.5) H75(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5) 
4.a Secondary CH2 refined with riding coordinates: 
 N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B) 
4.b Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), 
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), 
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), 
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), 
  C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C55(H55), 
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), 
  C69(H69), C61A(H61A), C60A(H60A), C73A(H73A), C74A(H74A), C59A(H59A), 
 C62A(H62A), C72A(H72A), C66A(H66A), C69A(H69A), C75A(H75A), C58A(H58A), 
 C56A(H56A), C55A(H55A), C57A(H57A), C54A(H54A), C53A(H53A), C92(H92), 
 C68A(H68A), C2CA(H2CA), C67A(H67A), C4CA(H4CA), C65A(H65A), C1AA(H1AA), 
 C71(H71), C75(H75), C72(H72), C73(H73), C74(H74) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.08711(7) -0.15720(2) -0.26668(5) 0.0430(2) Uani 1 1 d . . . . .
N1 N -0.2601(4) -0.17446(15) -0.2894(3) 0.0505(12) Uani 1 1 d . . . . .
N2 N -0.1603(4) -0.17814(12) -0.3918(3) 0.0546(12) Uani 1 1 d . . . . .
H2A H -0.100257 -0.195531 -0.384612 0.066 Uiso 1 1 calc R . . . .
H2B H -0.242445 -0.190009 -0.419483 0.066 Uiso 1 1 calc R . . . .
N3 N 0.1052(4) -0.14135(12) -0.2273(3) 0.0538(12) Uani 1 1 d . . . . .
H3A H 0.162049 -0.162045 -0.204538 0.065 Uiso 1 1 calc R . . . .
H3B H 0.095720 -0.132673 -0.274897 0.065 Uiso 1 1 calc R . . . .
N4 N -0.1589(4) -0.10639(12) -0.3358(3) 0.0496(12) Uani 1 1 d . . . . .
N5 N -0.0052(4) -0.13201(12) -0.1471(3) 0.0474(11) Uani 1 1 d . . . . .
N6 N -0.0210(4) -0.21227(13) -0.2110(3) 0.0632(13) Uani 1 1 d . . . . .
H6A H 0.009798 -0.225090 -0.235919 0.076 Uiso 1 1 calc R . . . .
H6B H 0.049497 -0.210290 -0.151810 0.076 Uiso 1 1 calc R . . . .
C1 C -0.0520(6) -0.13173(18) -0.1014(4) 0.0645(17) Uani 1 1 d . . . . .
H1 H -0.127836 -0.147654 -0.121346 0.077 Uiso 1 1 calc R . . . .
C2 C 0.0067(7) -0.1088(2) -0.0248(4) 0.0721(19) Uani 1 1 d . . . . .
H2 H -0.026741 -0.110808 0.006990 0.087 Uiso 1 1 calc R . . . .
C3 C 0.1106(7) -0.08380(19) 0.0036(4) 0.0741(19) Uani 1 1 d . . . . .
H3 H 0.146770 -0.067500 0.053004 0.089 Uiso 1 1 calc R . . . .
C4 C 0.1639(6) -0.08274(17) -0.0431(4) 0.0614(16) Uani 1 1 d . . . . .
C5 C 0.1058(6) -0.10857(15) -0.1166(4) 0.0463(14) Uani 1 1 d . . . . .
C6 C 0.1636(5) -0.11088(15) -0.1598(4) 0.0491(14) Uani 1 1 d . . . . .
C7 C 0.2669(7) -0.0863(2) -0.1366(5) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.303247 -0.087312 -0.166825 0.100 Uiso 1 1 calc R . . . .
C8 C 0.3193(8) -0.0591(2) -0.0670(6) 0.118(3) Uani 1 1 d . . . . .
H8 H 0.388894 -0.041625 -0.052190 0.141 Uiso 1 1 calc R . . . .
C9 C 0.2698(8) -0.0578(2) -0.0205(5) 0.102(2) Uani 1 1 d . . . . .
H9 H 0.307500 -0.040000 0.026733 0.122 Uiso 1 1 calc R . . . .
C10 C -0.1360(6) -0.23408(18) -0.2263(4) 0.0537(15) Uani 1 1 d . . . . .
C11 C -0.1274(7) -0.2719(2) -0.2031(4) 0.0758(19) Uani 1 1 d . . . . .
H11 H -0.043756 -0.285503 -0.174015 0.091 Uiso 1 1 calc R . . . .
C12 C -0.2459(10) -0.2909(2) -0.2229(5) 0.086(2) Uani 1 1 d . . . . .
H12 H -0.242296 -0.317373 -0.209509 0.103 Uiso 1 1 calc R . . . .
C13 C -0.3663(9) -0.2696(2) -0.2623(5) 0.080(2) Uani 1 1 d . . . . .
H13 H -0.443526 -0.281951 -0.274227 0.096 Uiso 1 1 calc R . . . .
C14 C -0.3766(7) -0.2308(2) -0.2848(4) 0.0669(18) Uani 1 1 d . . . . .
C15 C -0.2591(6) -0.21205(19) -0.2683(3) 0.0501(15) Uani 1 1 d . . . . .
C16 C -0.3745(6) -0.15333(17) -0.3254(4) 0.0581(16) Uani 1 1 d . . . . .
H16 H -0.375420 -0.127219 -0.339931 0.070 Uiso 1 1 calc R . . . .
C17 C -0.4938(7) -0.1688(2) -0.3423(4) 0.076(2) Uani 1 1 d . . . . .
H17 H -0.571861 -0.153007 -0.367332 0.091 Uiso 1 1 calc R . . . .
C18 C -0.4958(7) -0.2065(3) -0.3226(4) 0.078(2) Uani 1 1 d . . . . .
H18 H -0.575067 -0.216730 -0.333528 0.094 Uiso 1 1 calc R . . . .
C19 C -0.1790(5) -0.10831(16) -0.4155(4) 0.0483(14) Uani 1 1 d . . . . .
C20 C -0.1756(5) -0.14586(16) -0.4452(4) 0.0485(14) Uani 1 1 d . . . . .
C21 C -0.1885(6) -0.1494(2) -0.5215(4) 0.076(2) Uani 1 1 d . . . . .
H21 H -0.186584 -0.174050 -0.541557 0.091 Uiso 1 1 calc R . . . .
C22 C -0.2045(8) -0.1158(3) -0.5689(5) 0.103(3) Uani 1 1 d . . . . .
H22 H -0.210900 -0.118366 -0.619913 0.123 Uiso 1 1 calc R . . . .
C23 C -0.2108(7) -0.0798(2) -0.5431(5) 0.095(2) Uani 1 1 d . . . . .
H23 H -0.223434 -0.058009 -0.576796 0.114 Uiso 1 1 calc R . . . .
C24 C -0.1985(6) -0.0751(2) -0.4649(5) 0.0750(19) Uani 1 1 d . . . . .
C25 C -0.2067(7) -0.0385(2) -0.4342(5) 0.092(2) Uani 1 1 d . . . . .
H25 H -0.221202 -0.015610 -0.465724 0.110 Uiso 1 1 calc R . . . .
C26 C -0.1931(7) -0.0370(2) -0.3578(5) 0.090(2) Uani 1 1 d . . . . .
H26 H -0.200497 -0.013136 -0.337540 0.108 Uiso 1 1 calc R . . . .
C27 C -0.1681(6) -0.07120(19) -0.3103(4) 0.0669(17) Uani 1 1 d . . . . .
H27 H -0.157109 -0.069350 -0.257562 0.080 Uiso 1 1 calc R . . . .
C28 C 0.4058(5) 0.22813(13) 0.0393(3) 0.0376(12) Uani 1 1 d . . . . .
C29 C 0.3408(6) 0.23124(15) 0.0777(4) 0.0517(15) Uani 1 1 d . . . . .
H29 H 0.394259 0.239690 0.137461 0.062 Uiso 1 1 calc R . . . .
C30 C 0.2027(6) 0.22256(16) 0.0324(4) 0.0581(16) Uani 1 1 d . . . . .
H30 H 0.164960 0.224869 0.061537 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1206(6) 0.21048(17) -0.0558(5) 0.0663(17) Uani 1 1 d . . . . .
H31 H 0.027217 0.203894 -0.086773 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1781(6) 0.20825(17) -0.0976(4) 0.0673(17) Uani 1 1 d . . . . .
H32 H 0.122637 0.200704 -0.158053 0.081 Uiso 1 1 calc R . . . .
C33 C 0.3176(6) 0.21709(15) -0.0512(4) 0.0526(15) Uani 1 1 d . . . . .
H33 H 0.353542 0.215584 -0.081521 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6647(5) 0.21581(14) 0.1958(3) 0.0341(12) Uani 1 1 d . . . . .
C35 C 0.7916(5) 0.22896(15) 0.2752(4) 0.0464(14) Uani 1 1 d . . . . .
H35 H 0.827756 0.252622 0.273827 0.056 Uiso 1 1 calc R . . . .
C36 C 0.8670(5) 0.20818(18) 0.3568(4) 0.0528(15) Uani 1 1 d . . . . .
H36 H 0.949217 0.218595 0.408877 0.063 Uiso 1 1 calc R . . . .
C37 C 0.8193(7) 0.17244(19) 0.3596(4) 0.0605(17) Uani 1 1 d . . . . .
H37 H 0.869092 0.158510 0.413692 0.073 Uiso 1 1 calc R . . . .
C38 C 0.6982(6) 0.15718(16) 0.2828(4) 0.0503(14) Uani 1 1 d . . . . .
H38 H 0.666167 0.132658 0.283810 0.060 Uiso 1 1 calc R . . . .
C39 C 0.6246(5) 0.17882(15) 0.2040(3) 0.0422(13) Uani 1 1 d . . . . .
H39 H 0.542521 0.168043 0.152525 0.051 Uiso 1 1 calc R . . . .
C40 C 0.5997(6) 0.30358(16) 0.1924(4) 0.0618(16) Uani 1 1 d . . . . .
H40 H 0.628028 0.287123 0.240212 0.074 Uiso 1 1 calc R . . . .
C41 C 0.5858(7) 0.3431(2) 0.2006(5) 0.091(2) Uani 1 1 d . . . . .
H41 H 0.604379 0.352758 0.252792 0.109 Uiso 1 1 calc R . . . .
C42 C 0.5450(7) 0.3681(2) 0.1320(7) 0.099(3) Uani 1 1 d . . . . .
H42 H 0.536607 0.394842 0.137344 0.119 Uiso 1 1 calc R . . . .
C43 C 0.5163(6) 0.35345(18) 0.0549(5) 0.080(2) Uani 1 1 d . . . . .
H43 H 0.487686 0.370158 0.007402 0.096 Uiso 1 1 calc R . . . .
C44 C 0.5301(5) 0.31372(17) 0.0483(4) 0.0568(15) Uani 1 1 d . . . . .
H44 H 0.509315 0.304295 -0.004717 0.068 Uiso 1 1 calc R . . . .
C45 C 0.5734(5) 0.28707(15) 0.1165(4) 0.0436(13) Uani 1 1 d . . . . .
C46 C 0.6382(5) 0.22822(16) 0.0503(3) 0.0465(14) Uani 1 1 d . . . . .
C47 C 0.7190(5) 0.25338(18) 0.0420(4) 0.0616(16) Uani 1 1 d . . . . .
H47 H 0.735630 0.278833 0.064328 0.074 Uiso 1 1 calc R . . . .
C48 C 0.7751(6) 0.2416(3) 0.0016(4) 0.084(2) Uani 1 1 d . . . . .
H48 H 0.829232 0.259126 -0.001808 0.101 Uiso 1 1 calc R . . . .
C49 C 0.7529(8) 0.2048(3) -0.0333(5) 0.109(4) Uani 1 1 d . . . . .
H49 H 0.788035 0.197242 -0.062188 0.130 Uiso 1 1 calc R . . . .
C50 C 0.6775(8) 0.1799(2) -0.0242(4) 0.092(2) Uani 1 1 d . . . . .
H50 H 0.663099 0.154395 -0.046076 0.110 Uiso 1 1 calc R . . . .
C51 C 0.6211(6) 0.19071(17) 0.0164(4) 0.0628(17) Uani 1 1 d . . . . .
H51 H 0.570287 0.172353 0.021055 0.075 Uiso 1 1 calc R . . . .
B1 B 0.5711(6) 0.24017(17) 0.1002(4) 0.0397(15) Uani 1 1 d . . . . .
C52 C -0.543(3) 0.0185(10) -0.231(2) 0.050(5) Uani 0.5 1 d . U P A 1
C53 C -0.643(2) 0.0103(6) -0.2121(11) 0.077(4) Uani 0.5 1 d . U P A 1
H53 H -0.650(11) -0.018(3) -0.202(8) 0.092 Uiso 0.5 1 d R . P B 1
C54 C -0.711(2) 0.0387(6) -0.1993(12) 0.091(4) Uani 0.5 1 d . U P A 1
H54 H -0.785(13) 0.022(4) -0.200(9) 0.109 Uiso 0.5 1 d R . P C 1
C55 C -0.680(2) 0.0803(7) -0.1987(15) 0.078(5) Uani 0.5 1 d . U P A 1
H55 H -0.728799 0.100133 -0.196112 0.093 Uiso 0.5 1 calc R . P A 1
C56 C -0.576(2) 0.0886(9) -0.2021(19) 0.072(6) Uani 0.5 1 d . U P A 1
H56 H -0.544957 0.114424 -0.193753 0.087 Uiso 0.5 1 calc R . P A 1
C57 C -0.511(3) 0.0591(11) -0.2182(19) 0.057(5) Uani 0.5 1 d . U P A 1
H57 H -0.442004 0.067345 -0.220366 0.068 Uiso 0.5 1 calc R . P A 1
C58 C -0.3715(18) -0.0451(8) -0.0765(16) 0.069(5) Uani 0.5 1 d . U P A 1
H58 H -0.372578 -0.020665 -0.055263 0.082 Uiso 0.5 1 calc R . P A 1
C59 C -0.3189(19) -0.0766(6) -0.0150(15) 0.072(5) Uani 0.5 1 d . U P A 1
H59 H -0.288291 -0.072800 0.043236 0.086 Uiso 0.5 1 calc R . P A 1
C60 C -0.314(2) -0.1129(7) -0.0433(15) 0.055(5) Uani 0.5 1 d . U P A 1
H60 H -0.283905 -0.134305 -0.004855 0.066 Uiso 0.5 1 calc R . P A 1
C61 C -0.353(2) -0.1181(7) -0.1274(10) 0.051(4) Uani 0.5 1 d . U P A 1
H61 H -0.345068 -0.142852 -0.144318 0.062 Uiso 0.5 1 calc R . P A 1
C62 C -0.403(3) -0.0870(11) -0.1886(13) 0.046(4) Uani 0.5 1 d . U P A 1
H62 H -0.423746 -0.092032 -0.243768 0.055 Uiso 0.5 1 calc R . P A 1
C63 C -0.426(5) -0.0467(12) -0.172(2) 0.054(7) Uani 0.5 1 d . U P A 1
C64 C -0.5724(7) -0.03342(18) -0.3404(4) 0.0649(16) Uani 1 1 d . U . . .
C65 C -0.683(2) -0.0566(5) -0.3757(15) 0.084(5) Uani 0.5 1 d . U P D 1
H65 H -0.713323 -0.060509 -0.342141 0.100 Uiso 0.5 1 calc R . P D 1
C69 C -0.520(3) -0.0336(8) -0.393(2) 0.068(5) Uani 0.5 1 d . U P D 1
H69 H -0.437140 -0.020769 -0.369617 0.081 Uiso 0.5 1 calc R . P D 1
C61A C -0.336(2) -0.1137(7) -0.0937(12) 0.058(6) Uani 0.5 1 d . U P A 2
H61A H -0.308121 -0.138469 -0.097034 0.069 Uiso 0.5 1 calc R . P A 2
C60A C -0.324(2) -0.1030(8) -0.0207(15) 0.069(6) Uani 0.5 1 d . U P A 2
H60A H -0.285259 -0.120202 0.027670 0.082 Uiso 0.5 1 calc R . P A 2
C73A C -0.108(3) 0.0418(7) -0.1923(14) 0.064(4) Uani 0.5 1 d . U P A 2
H73A H -0.040710 0.050973 -0.195957 0.077 Uiso 0.5 1 calc R . P A 2
C74A C -0.212(2) 0.0526(7) -0.2352(13) 0.071(3) Uiso 0.5 1 d . U P A 2
H74A H -0.225383 0.076278 -0.264162 0.085 Uiso 0.5 1 calc R . P A 2
C59A C -0.3689(16) -0.0660(5) -0.0187(14) 0.064(4) Uani 0.5 1 d . U P A 2
H59A H -0.362632 -0.058685 0.030634 0.077 Uiso 0.5 1 calc R . P A 2
C62A C -0.391(3) -0.0875(11) -0.1620(13) 0.053(5) Uani 0.5 1 d . U P A 2
H62A H -0.405334 -0.095411 -0.213745 0.063 Uiso 0.5 1 calc R . P A 2
C72A C -0.078(4) 0.0134(8) -0.131(2) 0.061(6) Uani 0.5 1 d . U P A 2
H72A H 0.012569 0.005772 -0.081969 0.073 Uiso 0.5 1 calc R . P A 2
C0AA C -0.327(5) 0.0058(13) -0.221(3) 0.055(7) Uani 0.5 1 d . U P A 2
C66A C -0.810(2) -0.0583(6) -0.4697(15) 0.104(6) Uani 0.5 1 d . U P D 2
H66A H -0.902185 -0.063253 -0.495575 0.125 Uiso 0.5 1 calc R . P D 2
C69A C -0.541(4) -0.0436(8) -0.389(3) 0.080(8) Uani 0.5 1 d . U P D 2
H69A H -0.448735 -0.039218 -0.364764 0.096 Uiso 0.5 1 calc R . P D 2
C75A C -0.333(2) 0.0360(7) -0.2544(13) 0.070(4) Uiso 0.500(16) 1 d . U P A 2
H75A H -0.418109 0.048847 -0.294187 0.084 Uiso 0.500(16) 1 calc R . P A 2
B2 B -0.4723(7) -0.01409(18) -0.2377(4) 0.0510(16) Uani 1 1 d . U . . .
C63A C -0.426(5) -0.0513(12) -0.159(2) 0.046(5) Uani 0.5 1 d . U P A 2
C58A C -0.4231(16) -0.0399(7) -0.0893(16) 0.060(5) Uani 0.5 1 d . U P A 2
H58A H -0.456393 -0.015424 -0.089232 0.072 Uiso 0.5 1 calc R . P A 2
C56A C -0.619(2) 0.0837(9) -0.203(2) 0.076(8) Uani 0.5 1 d . U P A 2
H56A H -0.590903 0.109638 -0.186059 0.091 Uiso 0.5 1 calc R . P A 2
C55A C -0.7386(19) 0.0713(8) -0.2219(16) 0.082(5) Uani 0.5 1 d . U P A 2
H55A H -0.785927 0.086793 -0.209093 0.099 Uiso 0.5 1 calc R . P A 2
C57A C -0.538(3) 0.0582(12) -0.208(2) 0.060(5) Uani 0.5 1 d . U P A 2
H57A H -0.458109 0.067329 -0.197712 0.072 Uiso 0.5 1 calc R . P A 2
C54A C -0.784(2) 0.0383(6) -0.2573(13) 0.109(5) Uani 0.5 1 d . U P A 2
H54A H -0.873977 0.031332 -0.281244 0.131 Uiso 0.5 1 calc R . P A 2
C53A C -0.7026(19) 0.0110(6) -0.2625(13) 0.098(5) Uani 0.5 1 d . U P A 2
H53A H -0.739924 -0.013220 -0.290168 0.118 Uiso 0.5 1 calc R . P A 2
C52A C -0.573(3) 0.0203(10) -0.228(2) 0.051(5) Uani 0.5 1 d . U P A 2
C92 C -0.589(2) -0.0516(7) -0.4726(19) 0.079(5) Uani 0.5 1 d . U P D 1
H92 H -0.555369 -0.050173 -0.504214 0.095 Uiso 0.5 1 calc R . P D 1
C68A C -0.631(3) -0.0611(7) -0.477(2) 0.087(7) Uani 0.5 1 d . U P D 2
H68A H -0.598588 -0.066737 -0.508457 0.105 Uiso 0.5 1 calc R . P D 2
C2CA C -0.758(2) -0.0757(6) -0.4603(16) 0.100(6) Uani 0.5 1 d . U P D 1
H2CA H -0.838270 -0.090260 -0.483468 0.120 Uiso 0.5 1 calc R . P D 1
C67A C -0.762(2) -0.0690(9) -0.512(2) 0.100(8) Uani 0.5 1 d . U P D 2
H67A H -0.820561 -0.082167 -0.567104 0.120 Uiso 0.5 1 calc R . P D 2
C4CA C -0.708(2) -0.0719(8) -0.508(2) 0.086(6) Uani 0.5 1 d . U P D 1
H4CA H -0.756059 -0.083481 -0.564997 0.103 Uiso 0.5 1 calc R . P D 1
C65A C -0.720(2) -0.0396(5) -0.3857(16) 0.088(5) Uani 0.5 1 d . U P D 2
H65A H -0.755950 -0.030740 -0.358034 0.106 Uiso 0.5 1 calc R . P D 2
C1AA C -0.208(3) -0.0041(9) -0.151(3) 0.056(5) Uani 0.5 1 d . U P A 2
H1AA H -0.199142 -0.022218 -0.110979 0.068 Uiso 0.5 1 calc R . P A 2
C70 C -0.335(5) 0.0027(13) -0.210(3) 0.050(5) Uani 0.5 1 d . U P A 1
C71 C -0.184(3) -0.0111(10) -0.137(2) 0.054(5) Uani 0.5 1 d . U P A 1
H71 H -0.171182 -0.032690 -0.102392 0.065 Uiso 0.5 1 calc R . P A 1
C75 C -0.342(2) 0.0321(5) -0.2794(12) 0.061(4) Uani 0.5 1 d . U P A 1
H75 H -0.430588 0.037714 -0.333539 0.073 Uiso 0.5 1 calc R . P A 1
C72 C -0.077(4) 0.0041(8) -0.119(3) 0.061(6) Uani 0.5 1 d . U P A 1
H72 H 0.009152 -0.006764 -0.071720 0.073 Uiso 0.5 1 calc R . P A 1
C73 C -0.074(3) 0.0354(7) -0.1646(12) 0.067(5) Uani 0.5 1 d . U P A 1
H73 H 0.008489 0.048441 -0.141812 0.080 Uiso 0.5 1 calc R . P A 1
C74 C -0.233(2) 0.0488(6) -0.2655(11) 0.071(4) Uani 0.5 1 d . U P A 1
H74 H -0.241561 0.066051 -0.306405 0.085 Uiso 0.5 1 calc R . 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 N1 1.982(4) . ?
Fe1 N2 2.073(4) . ?
Fe1 N3 2.059(4) . ?
Fe1 N4 2.010(4) . ?
Fe1 N5 2.011(4) . ?
Fe1 N6 2.054(4) . ?
N1 C15 1.341(6) . ?
N1 C16 1.325(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C20 1.430(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C6 1.442(6) . ?
N4 C19 1.381(6) . ?
N4 C27 1.325(6) . ?
N5 C1 1.319(6) . ?
N5 C5 1.358(6) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C10 1.460(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(7) . ?
C4 C5 1.407(7) . ?
C4 C9 1.380(8) . ?
C5 C6 1.397(6) . ?
C6 C7 1.347(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(7) . ?
C10 C15 1.405(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(8) . ?
C14 C15 1.425(7) . ?
C14 C18 1.424(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.343(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(7) . ?
C19 C24 1.394(7) . ?
C20 C21 1.366(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.341(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(8) . ?
C24 C25 1.410(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(6) . ?
C28 C33 1.388(6) . ?
C28 B1 1.637(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(6) . ?
C34 C39 1.399(6) . ?
C34 B1 1.638(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.380(8) . ?
C40 C45 1.388(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(7) . ?
C45 B1 1.625(7) . ?
C46 C47 1.401(7) . ?
C46 C51 1.387(7) . ?
C46 B1 1.663(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.361(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.352(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.52(3) . ?
C52 C57 1.42(4) . ?
C52 B2 1.47(3) . ?
C53 H53 1.01(11) . ?
C53 C54 1.40(2) . ?
C54 H54 1.07(11) . ?
C54 C55 1.47(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.36(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.43(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.41(3) . ?
C58 C63 1.49(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.37(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.37(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.40(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.48(6) . ?
C63 B2 1.50(3) . ?
C64 C65 1.34(2) . ?
C64 C69 1.50(4) . ?
C64 C69A 1.26(5) . ?
C64 B2 1.654(8) . ?
C64 C65A 1.46(2) . ?
C65 H65 0.9300 . ?
C65 C2CA 1.41(3) . ?
C69 H69 0.9300 . ?
C69 C92 1.33(4) . ?
C61A H61A 0.9300 . ?
C61A C60A 1.35(3) . ?
C61A C62A 1.36(3) . ?
C60A H60A 0.9300 . ?
C60A C59A 1.39(3) . ?
C73A H73A 0.9300 . ?
C73A C74A 1.06(3) . ?
C73A C72A 1.38(3) . ?
C74A H74A 0.9300 . ?
C74A C75A 1.41(3) . ?
C59A H59A 0.9300 . ?
C59A C58A 1.38(3) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.32(6) . ?
C72A H72A 0.9300 . ?
C72A C1AA 1.52(6) . ?
C0AA C75A 1.20(5) . ?
C0AA B2 1.74(5) . ?
C0AA C1AA 1.25(5) . ?
C66A H66A 0.9300 . ?
C66A C67A 1.32(3) . ?
C66A C65A 1.40(2) . ?
C69A H69A 0.9300 . ?
C69A C68A 1.43(4) . ?
C75A H75A 0.9300 . ?
B2 C63A 1.76(3) . ?
B2 C52A 1.81(3) . ?
B2 C70 1.53(5) . ?
C63A C58A 1.36(6) . ?
C58A H58A 0.9300 . ?
C56A H56A 0.9300 . ?
C56A C55A 1.35(3) . ?
C56A C57A 1.37(4) . ?
C55A H55A 0.9300 . ?
C55A C54A 1.25(3) . ?
C57A H57A 0.9300 . ?
C57A C52A 1.34(4) . ?
C54A H54A 0.9300 . ?
C54A C53A 1.42(2) . ?
C53A H53A 0.9300 . ?
C53A C52A 1.32(3) . ?
C92 H92 0.9300 . ?
C92 C4CA 1.35(3) . ?
C68A H68A 0.9300 . ?
C68A C67A 1.33(3) . ?
C2CA H2CA 0.9300 . ?
C2CA C4CA 1.41(4) . ?
C67A H67A 0.9300 . ?
C4CA H4CA 0.9300 . ?
C65A H65A 0.9300 . ?
C1AA H1AA 0.9300 . ?
C70 C71 1.53(5) . ?
C70 C75 1.62(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.26(5) . ?
C75 H75 0.9300 . ?
C75 C74 1.33(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.39(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.73(3) . ?
C74 H74 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 91.40(16) . . ?
N1 Fe1 N3 173.17(18) . . ?
N1 Fe1 N4 98.40(18) . . ?
N1 Fe1 N5 94.06(17) . . ?
N1 Fe1 N6 82.06(18) . . ?
N3 Fe1 N2 93.97(16) . . ?
N4 Fe1 N2 81.47(17) . . ?
N4 Fe1 N3 86.59(16) . . ?
N4 Fe1 N5 94.16(17) . . ?
N4 Fe1 N6 172.71(18) . . ?
N5 Fe1 N2 173.46(17) . . ?
N5 Fe1 N3 80.86(17) . . ?
N5 Fe1 N6 93.06(17) . . ?
N6 Fe1 N2 91.25(17) . . ?
N6 Fe1 N3 93.59(17) . . ?
C15 N1 Fe1 114.5(3) . . ?
C16 N1 Fe1 126.9(4) . . ?
C16 N1 C15 118.6(5) . . ?
Fe1 N2 H2A 109.9 . . ?
Fe1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C20 N2 Fe1 108.8(3) . . ?
C20 N2 H2A 109.9 . . ?
C20 N2 H2B 109.9 . . ?
Fe1 N3 H3A 109.9 . . ?
Fe1 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
C6 N3 Fe1 108.8(3) . . ?
C6 N3 H3A 109.9 . . ?
C6 N3 H3B 109.9 . . ?
C19 N4 Fe1 112.3(3) . . ?
C27 N4 Fe1 130.0(4) . . ?
C27 N4 C19 116.8(5) . . ?
C1 N5 Fe1 129.7(4) . . ?
C1 N5 C5 117.3(5) . . ?
C5 N5 Fe1 112.5(3) . . ?
Fe1 N6 H6A 109.6 . . ?
Fe1 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
C10 N6 Fe1 110.2(3) . . ?
C10 N6 H6A 109.6 . . ?
C10 N6 H6B 109.6 . . ?
N5 C1 H1 118.5 . . ?
N5 C1 C2 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 117.9(5) . . ?
C9 C4 C3 123.4(6) . . ?
C9 C4 C5 118.7(6) . . ?
N5 C5 C4 122.3(5) . . ?
N5 C5 C6 118.0(5) . . ?
C6 C5 C4 119.8(5) . . ?
C5 C6 N3 114.6(4) . . ?
C7 C6 N3 125.1(5) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(6) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 N6 124.0(6) . . ?
C11 C10 C15 122.0(6) . . ?
C15 C10 N6 114.0(5) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(7) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 C18 125.4(7) . . ?
C18 C14 C15 115.7(7) . . ?
N1 C15 C10 118.8(5) . . ?
N1 C15 C14 123.2(6) . . ?
C10 C15 C14 118.0(6) . . ?
N1 C16 H16 118.8 . . ?
N1 C16 C17 122.5(6) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
N4 C19 C20 117.2(5) . . ?
N4 C19 C24 122.8(5) . . ?
C24 C19 C20 119.9(5) . . ?
C19 C20 N2 115.7(5) . . ?
C21 C20 N2 124.5(5) . . ?
C21 C20 C19 119.8(6) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 118.7(6) . . ?
C19 C24 C25 117.6(6) . . ?
C25 C24 C23 123.7(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
N4 C27 C26 123.7(6) . . ?
N4 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C29 C28 B1 118.9(4) . . ?
C33 C28 C29 114.6(5) . . ?
C33 C28 B1 126.4(4) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 C28 123.6(5) . . ?
C30 C29 H29 118.2 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C39 113.7(5) . . ?
C35 C34 B1 124.2(4) . . ?
C39 C34 B1 122.1(4) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.0(5) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C34 C39 H39 117.7 . . ?
C38 C39 C34 124.7(5) . . ?
C38 C39 H39 117.7 . . ?
C41 C40 H40 118.3 . . ?
C41 C40 C45 123.4(6) . . ?
C45 C40 H40 118.3 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(7) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 118.2 . . ?
C43 C44 C45 123.5(6) . . ?
C45 C44 H44 118.2 . . ?
C40 C45 B1 124.2(5) . . ?
C44 C45 C40 114.3(5) . . ?
C44 C45 B1 120.9(5) . . ?
C47 C46 B1 124.5(5) . . ?
C51 C46 C47 114.8(5) . . ?
C51 C46 B1 120.7(5) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.1(6) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(7) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 121.4 . . ?
C50 C49 C48 117.2(7) . . ?
C50 C49 H49 121.4 . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C51 122.6(8) . . ?
C51 C50 H50 118.7 . . ?
C46 C51 H51 119.1 . . ?
C50 C51 C46 121.8(6) . . ?
C50 C51 H51 119.1 . . ?
C28 B1 C34 110.2(4) . . ?
C28 B1 C46 112.5(4) . . ?
C34 B1 C46 105.0(4) . . ?
C45 B1 C28 104.2(4) . . ?
C45 B1 C34 111.7(4) . . ?
C45 B1 C46 113.4(4) . . ?
C57 C52 C53 108(2) . . ?
C57 C52 B2 130(2) . . ?
B2 C52 C53 120(2) . . ?
C52 C53 H53 114(6) . . ?
C54 C53 C52 126(2) . . ?
C54 C53 H53 120(6) . . ?
C53 C54 H54 103(7) . . ?
C53 C54 C55 119.0(18) . . ?
C55 C54 H54 137(7) . . ?
C54 C55 H55 121.6 . . ?
C56 C55 C54 117(2) . . ?
C56 C55 H55 121.6 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122(2) . . ?
C57 C56 H56 118.8 . . ?
C52 C57 C56 126(2) . . ?
C52 C57 H57 116.8 . . ?
C56 C57 H57 116.8 . . ?
C59 C58 H58 116.5 . . ?
C59 C58 C63 127(3) . . ?
C63 C58 H58 116.5 . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118(2) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 121(2) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 122(2) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 117.7 . . ?
C61 C62 C63 125(2) . . ?
C63 C62 H62 117.7 . . ?
C58 C63 B2 130(4) . . ?
C62 C63 C58 107(2) . . ?
C62 C63 B2 122(3) . . ?
C65 C64 C69 113.5(16) . . ?
C65 C64 B2 126.1(12) . . ?
C69 C64 B2 118.9(12) . . ?
C69A C64 B2 129.4(16) . . ?
C69A C64 C65A 112.3(19) . . ?
C65A C64 B2 118.3(11) . . ?
C64 C65 H65 117.8 . . ?
C64 C65 C2CA 124(2) . . ?
C2CA C65 H65 117.8 . . ?
C64 C69 H69 118.9 . . ?
C92 C69 C64 122(2) . . ?
C92 C69 H69 118.9 . . ?
C60A C61A H61A 120.9 . . ?
C60A C61A C62A 118(2) . . ?
C62A C61A H61A 120.9 . . ?
C61A C60A H60A 120.4 . . ?
C61A C60A C59A 119(2) . . ?
C59A C60A H60A 120.4 . . ?
C74A C73A H73A 121.9 . . ?
C74A C73A C72A 116(3) . . ?
C72A C73A H73A 121.9 . . ?
C73A C74A H74A 115.6 . . ?
C73A C74A C75A 129(3) . . ?
C75A C74A H74A 115.6 . . ?
C60A C59A H59A 119.6 . . ?
C58A C59A C60A 121(2) . . ?
C58A C59A H59A 119.6 . . ?
C61A C62A H62A 118.2 . . ?
C63A C62A C61A 124(2) . . ?
C63A C62A H62A 118.2 . . ?
C73A C72A H72A 123.4 . . ?
C73A C72A C1AA 113(3) . . ?
C1AA C72A H72A 123.4 . . ?
C75A C0AA B2 123(4) . . ?
C75A C0AA C1AA 115(4) . . ?
C1AA C0AA B2 118(3) . . ?
C67A C66A H66A 120.2 . . ?
C67A C66A C65A 120(2) . . ?
C65A C66A H66A 120.2 . . ?
C64 C69A H69A 116.3 . . ?
C64 C69A C68A 127(3) . . ?
C68A C69A H69A 116.3 . . ?
C74A C75A H75A 119.3 . . ?
C0AA C75A C74A 121(3) . . ?
C0AA C75A H75A 119.3 . . ?
C52 B2 C63 115(3) . . ?
C52 B2 C64 111.5(13) . . ?
C52 B2 C70 106(2) . . ?
C63 B2 C64 107.6(16) . . ?
C63 B2 C70 104(3) . . ?
C64 B2 C0AA 106.5(15) . . ?
C64 B2 C63A 108.7(14) . . ?
C64 B2 C52A 109.7(11) . . ?
C0AA B2 C63A 112(2) . . ?
C0AA B2 C52A 115(2) . . ?
C63A B2 C52A 104(2) . . ?
C70 B2 C64 112.9(16) . . ?
C62A C63A B2 125(3) . . ?
C62A C63A C58A 120(3) . . ?
C58A C63A B2 115(3) . . ?
C59A C58A H58A 121.1 . . ?
C63A C58A C59A 118(3) . . ?
C63A C58A H58A 121.1 . . ?
C55A C56A H56A 119.8 . . ?
C55A C56A C57A 120(2) . . ?
C57A C56A H56A 119.8 . . ?
C56A C55A H55A 121.1 . . ?
C54A C55A C56A 118(2) . . ?
C54A C55A H55A 121.1 . . ?
C56A C57A H57A 119.8 . . ?
C52A C57A C56A 120(2) . . ?
C52A C57A H57A 119.8 . . ?
C55A C54A H54A 118.7 . . ?
C55A C54A C53A 123(2) . . ?
C53A C54A H54A 118.7 . . ?
C54A C53A H53A 120.3 . . ?
C52A C53A C54A 119(2) . . ?
C52A C53A H53A 120.3 . . ?
C57A C52A B2 122(2) . . ?
C53A C52A B2 119(3) . . ?
C53A C52A C57A 117(2) . . ?
C69 C92 H92 119.4 . . ?
C69 C92 C4CA 121(3) . . ?
C4CA C92 H92 119.4 . . ?
C69A C68A H68A 121.0 . . ?
C67A C68A C69A 118(3) . . ?
C67A C68A H68A 121.0 . . ?
C65 C2CA H2CA 121.1 . . ?
C4CA C2CA C65 118(2) . . ?
C4CA C2CA H2CA 121.1 . . ?
C66A C67A C68A 121(3) . . ?
C66A C67A H67A 119.7 . . ?
C68A C67A H67A 119.7 . . ?
C92 C4CA C2CA 120(3) . . ?
C92 C4CA H4CA 119.8 . . ?
C2CA C4CA H4CA 119.8 . . ?
C64 C65A H65A 119.1 . . ?
C66A C65A C64 122(2) . . ?
C66A C65A H65A 119.1 . . ?
C72A C1AA H1AA 119.8 . . ?
C0AA C1AA C72A 120(3) . . ?
C0AA C1AA H1AA 119.8 . . ?
B2 C70 C75 118(3) . . ?
C71 C70 B2 130(3) . . ?
C71 C70 C75 110(4) . . ?
C70 C71 H71 117.1 . . ?
C72 C71 C70 126(3) . . ?
C72 C71 H71 117.1 . . ?
C70 C75 H75 117.3 . . ?
C74 C75 C70 125(2) . . ?
C74 C75 H75 117.3 . . ?
C71 C72 H72 116.9 . . ?
C71 C72 C73 126(3) . . ?
C73 C72 H72 116.9 . . ?
C72 C73 H73 122.0 . . ?
C72 C73 C74 116(3) . . ?
C74 C73 H73 122.0 . . ?
C75 C74 C73 113.7(17) . . ?
C75 C74 H74 123.1 . . ?
C73 C74 H74 123.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C15 C10 5.2(6) . . . . ?
Fe1 N1 C15 C14 -175.9(4) . . . . ?
Fe1 N1 C16 C17 177.1(4) . . . . ?
Fe1 N2 C20 C19 -17.5(5) . . . . ?
Fe1 N2 C20 C21 163.4(4) . . . . ?
Fe1 N3 C6 C5 20.0(5) . . . . ?
Fe1 N3 C6 C7 -161.0(5) . . . . ?
Fe1 N4 C19 C20 12.7(5) . . . . ?
Fe1 N4 C19 C24 -165.6(4) . . . . ?
Fe1 N4 C27 C26 166.4(5) . . . . ?
Fe1 N5 C1 C2 -171.4(4) . . . . ?
Fe1 N5 C5 C4 168.6(4) . . . . ?
Fe1 N5 C5 C6 -12.0(6) . . . . ?
Fe1 N6 C10 C11 175.3(5) . . . . ?
Fe1 N6 C10 C15 -4.5(5) . . . . ?
N1 C16 C17 C18 -0.4(9) . . . . ?
N2 C20 C21 C22 179.3(5) . . . . ?
N3 C6 C7 C8 -177.0(6) . . . . ?
N4 C19 C20 N2 3.8(7) . . . . ?
N4 C19 C20 C21 -177.0(5) . . . . ?
N4 C19 C24 C23 176.7(5) . . . . ?
N4 C19 C24 C25 -4.2(9) . . . . ?
N5 C1 C2 C3 3.8(9) . . . . ?
N5 C5 C6 N3 -5.9(7) . . . . ?
N5 C5 C6 C7 175.1(5) . . . . ?
N6 C10 C11 C12 -178.2(5) . . . . ?
N6 C10 C15 N1 -0.3(7) . . . . ?
N6 C10 C15 C14 -179.2(4) . . . . ?
C1 N5 C5 C4 -4.4(7) . . . . ?
C1 N5 C5 C6 175.0(5) . . . . ?
C1 C2 C3 C4 -3.2(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 C9 179.1(7) . . . . ?
C3 C4 C5 N5 4.9(8) . . . . ?
C3 C4 C5 C6 -174.5(5) . . . . ?
C3 C4 C9 C8 178.1(7) . . . . ?
C4 C5 C6 N3 173.5(5) . . . . ?
C4 C5 C6 C7 -5.5(8) . . . . ?
C5 N5 C1 C2 0.1(8) . . . . ?
C5 C4 C9 C8 -1.8(10) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 1.7(12) . . . . ?
C7 C8 C9 C4 -1.7(12) . . . . ?
C9 C4 C5 N5 -175.2(6) . . . . ?
C9 C4 C5 C6 5.4(8) . . . . ?
C10 C11 C12 C13 -2.8(9) . . . . ?
C11 C10 C15 N1 179.9(5) . . . . ?
C11 C10 C15 C14 1.0(8) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C12 C13 C14 C18 -177.4(6) . . . . ?
C13 C14 C15 N1 178.8(5) . . . . ?
C13 C14 C15 C10 -2.4(7) . . . . ?
C13 C14 C18 C17 -179.6(6) . . . . ?
C15 N1 C16 C17 -0.3(7) . . . . ?
C15 C10 C11 C12 1.6(9) . . . . ?
C15 C14 C18 C17 1.7(8) . . . . ?
C16 N1 C15 C10 -177.1(4) . . . . ?
C16 N1 C15 C14 1.8(7) . . . . ?
C16 C17 C18 C14 -0.4(9) . . . . ?
C18 C14 C15 N1 -2.5(7) . . . . ?
C18 C14 C15 C10 176.4(5) . . . . ?
C19 N4 C27 C26 -1.5(8) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C19 C24 C25 C26 1.1(10) . . . . ?
C20 C19 C24 C23 -1.6(9) . . . . ?
C20 C19 C24 C25 177.5(5) . . . . ?
C20 C21 C22 C23 -1.5(11) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C22 C23 C24 C19 0.3(10) . . . . ?
C22 C23 C24 C25 -178.8(7) . . . . ?
C23 C24 C25 C26 -179.8(7) . . . . ?
C24 C19 C20 N2 -177.8(5) . . . . ?
C24 C19 C20 C21 1.4(8) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C26 C27 N4 -1.4(10) . . . . ?
C27 N4 C19 C20 -177.3(5) . . . . ?
C27 N4 C19 C24 4.4(8) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C28 C33 C32 -2.8(7) . . . . ?
C29 C28 B1 C34 54.2(5) . . . . ?
C29 C28 B1 C45 -65.8(5) . . . . ?
C29 C28 B1 C46 171.1(4) . . . . ?
C29 C30 C31 C32 -1.6(9) . . . . ?
C30 C31 C32 C33 1.6(8) . . . . ?
C31 C32 C33 C28 0.7(8) . . . . ?
C33 C28 C29 C30 2.8(7) . . . . ?
C33 C28 B1 C34 -130.2(5) . . . . ?
C33 C28 B1 C45 109.8(5) . . . . ?
C33 C28 B1 C46 -13.4(7) . . . . ?
C34 C35 C36 C37 2.9(7) . . . . ?
C35 C34 C39 C38 2.4(6) . . . . ?
C35 C34 B1 C28 -153.6(4) . . . . ?
C35 C34 B1 C45 -38.2(6) . . . . ?
C35 C34 B1 C46 85.0(5) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C36 C37 C38 C39 -1.5(7) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C39 C34 C35 C36 -3.9(6) . . . . ?
C39 C34 B1 C28 28.2(6) . . . . ?
C39 C34 B1 C45 143.5(4) . . . . ?
C39 C34 B1 C46 -93.2(5) . . . . ?
C40 C41 C42 C43 0.8(11) . . . . ?
C40 C45 B1 C28 94.7(5) . . . . ?
C40 C45 B1 C34 -24.3(6) . . . . ?
C40 C45 B1 C46 -142.7(5) . . . . ?
C41 C40 C45 C44 -0.7(8) . . . . ?
C41 C40 C45 B1 -172.5(5) . . . . ?
C41 C42 C43 C44 -0.4(10) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 C40 1.2(7) . . . . ?
C43 C44 C45 B1 173.2(5) . . . . ?
C44 C45 B1 C28 -76.6(5) . . . . ?
C44 C45 B1 C34 164.5(4) . . . . ?
C44 C45 B1 C46 46.0(6) . . . . ?
C45 C40 C41 C42 -0.2(10) . . . . ?
C46 C47 C48 C49 0.8(9) . . . . ?
C47 C46 C51 C50 -1.5(8) . . . . ?
C47 C46 B1 C28 132.6(5) . . . . ?
C47 C46 B1 C34 -107.6(5) . . . . ?
C47 C46 B1 C45 14.7(7) . . . . ?
C47 C48 C49 C50 -2.2(11) . . . . ?
C48 C49 C50 C51 1.7(11) . . . . ?
C49 C50 C51 C46 0.2(10) . . . . ?
C51 C46 C47 C48 1.0(8) . . . . ?
C51 C46 B1 C28 -50.1(6) . . . . ?
C51 C46 B1 C34 69.8(6) . . . . ?
C51 C46 B1 C45 -168.0(5) . . . . ?
B1 C28 C29 C30 178.9(5) . . . . ?
B1 C28 C33 C32 -178.5(5) . . . . ?
B1 C34 C35 C36 177.7(4) . . . . ?
B1 C34 C39 C38 -179.2(4) . . . . ?
B1 C46 C47 C48 178.5(5) . . . . ?
B1 C46 C51 C50 -179.0(5) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C52 B2 C70 C71 125(4) . . . . ?
C52 B2 C70 C75 -72(3) . . . . ?
C53 C52 C57 C56 -8(3) . . . . ?
C53 C52 B2 C63 -39(3) . . . . ?
C53 C52 B2 C64 84(2) . . . . ?
C53 C52 B2 C70 -153(2) . . . . ?
C53 C54 C55 C56 -6(3) . . . . ?
C54 C55 C56 C57 8(3) . . . . ?
C55 C56 C57 C52 -1(4) . . . . ?
C57 C52 C53 C54 10(3) . . . . ?
C57 C52 B2 C63 125(3) . . . . ?
C57 C52 B2 C64 -113(3) . . . . ?
C57 C52 B2 C70 11(3) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C58 C63 B2 C52 -35(6) . . . . ?
C58 C63 B2 C64 -160(4) . . . . ?
C58 C63 B2 C70 80(5) . . . . ?
C59 C58 C63 C62 -5(5) . . . . ?
C59 C58 C63 B2 -175(4) . . . . ?
C59 C60 C61 C62 -2(3) . . . . ?
C60 C61 C62 C63 -3(4) . . . . ?
C61 C62 C63 C58 6(5) . . . . ?
C61 C62 C63 B2 176(3) . . . . ?
C62 C63 B2 C52 156(3) . . . . ?
C62 C63 B2 C64 32(5) . . . . ?
C62 C63 B2 C70 -88(4) . . . . ?
C63 C58 C59 C60 1(4) . . . . ?
C63 B2 C70 C71 4(5) . . . . ?
C63 B2 C70 C75 166(3) . . . . ?
C64 C65 C2CA C4CA 4(3) . . . . ?
C64 C69 C92 C4CA -2(3) . . . . ?
C64 C69A C68A C67A -2(4) . . . . ?
C64 B2 C63A C62A 41(4) . . . . ?
C64 B2 C63A C58A -142(3) . . . . ?
C64 B2 C52A C57A -120(2) . . . . ?
C64 B2 C52A C53A 42(3) . . . . ?
C64 B2 C70 C71 -113(4) . . . . ?
C64 B2 C70 C75 50(3) . . . . ?
C65 C64 C69 C92 8(3) . . . . ?
C65 C64 B2 C52 -74.4(17) . . . . ?
C65 C64 B2 C63 52(3) . . . . ?
C65 C64 B2 C70 166(2) . . . . ?
C65 C2CA C4CA C92 2(3) . . . . ?
C69 C64 C65 C2CA -8(2) . . . . ?
C69 C64 B2 C52 120.9(18) . . . . ?
C69 C64 B2 C63 -112(3) . . . . ?
C69 C64 B2 C70 1(2) . . . . ?
C69 C92 C4CA C2CA -2(3) . . . . ?
C61A C60A C59A C58A -2(3) . . . . ?
C61A C62A C63A B2 170(3) . . . . ?
C61A C62A C63A C58A -8(6) . . . . ?
C60A C61A C62A C63A 4(5) . . . . ?
C60A C59A C58A C63A -2(3) . . . . ?
C73A C74A C75A C0AA 0(4) . . . . ?
C73A C72A C1AA C0AA 4(5) . . . . ?
C74A C73A C72A C1AA 14(4) . . . . ?
C62A C61A C60A C59A 1(3) . . . . ?
C62A C63A C58A C59A 7(5) . . . . ?
C72A C73A C74A C75A -17(4) . . . . ?
C0AA B2 C63A C62A -77(4) . . . . ?
C0AA B2 C63A C58A 101(4) . . . . ?
C0AA B2 C52A C57A 0(3) . . . . ?
C0AA B2 C52A C53A 162(3) . . . . ?
C69A C64 B2 C0AA 20(2) . . . . ?
C69A C64 B2 C63A -101(3) . . . . ?
C69A C64 B2 C52A 145(2) . . . . ?
C69A C64 C65A C66A 6(2) . . . . ?
C69A C68A C67A C66A 5(4) . . . . ?
C75A C0AA B2 C64 76(4) . . . . ?
C75A C0AA B2 C63A -165(4) . . . . ?
C75A C0AA B2 C52A -46(4) . . . . ?
C75A C0AA C1AA C72A -20(6) . . . . ?
B2 C52 C53 C54 176.3(19) . . . . ?
B2 C52 C57 C56 -172(3) . . . . ?
B2 C64 C65 C2CA -173.5(13) . . . . ?
B2 C64 C69 C92 174.0(17) . . . . ?
B2 C64 C69A C68A 178.4(17) . . . . ?
B2 C64 C65A C66A -175.3(13) . . . . ?
B2 C0AA C75A C74A 176(2) . . . . ?
B2 C0AA C1AA C72A -178(3) . . . . ?
B2 C63A C58A C59A -171(2) . . . . ?
B2 C70 C71 C72 179(4) . . . . ?
B2 C70 C75 C74 -180(2) . . . . ?
C63A B2 C52A C57A 123(3) . . . . ?
C63A B2 C52A C53A -74(3) . . . . ?
C56A C55A C54A C53A 12(4) . . . . ?
C56A C57A C52A B2 179(2) . . . . ?
C56A C57A C52A C53A 16(4) . . . . ?
C55A C56A C57A C52A -3(4) . . . . ?
C55A C54A C53A C52A 1(4) . . . . ?
C57A C56A C55A C54A -11(4) . . . . ?
C54A C53A C52A B2 -178.1(18) . . . . ?
C54A C53A C52A C57A -15(4) . . . . ?
C52A B2 C63A C62A 158(4) . . . . ?
C52A B2 C63A C58A -25(4) . . . . ?
C67A C66A C65A C64 -4(3) . . . . ?
C65A C64 C69A C68A -3(3) . . . . ?
C65A C64 B2 C0AA -158.5(18) . . . . ?
C65A C64 B2 C63A 80(2) . . . . ?
C65A C64 B2 C52A -33.3(16) . . . . ?
C65A C66A C67A C68A -2(4) . . . . ?
C1AA C0AA C75A C74A 19(6) . . . . ?
C1AA C0AA B2 C64 -127(4) . . . . ?
C1AA C0AA B2 C63A -8(5) . . . . ?
C1AA C0AA B2 C52A 111(4) . . . . ?
C70 C71 C72 C73 -2(6) . . . . ?
C70 C75 C74 C73 2(3) . . . . ?
C71 C70 C75 C74 -14(4) . . . . ?
C71 C72 C73 C74 -12(5) . . . . ?
C75 C70 C71 C72 15(5) . . . . ?
C72 C73 C74 C75 12(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
