# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_100k
_database_code_depnum_ccdc_archive 'CCDC 2015655'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe4 N28, 4(C24 H20 B), C4 H6 N2'
_chemical_formula_sum            'C156 H126 B4 Fe4 N30'
_chemical_formula_weight         2687.50
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.2401(3)
_cell_length_b                   17.2401(3)
_cell_length_c                   42.8980(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12750.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.5690. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            37412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.299
_diffrn_reflns_theta_min         4.016
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4923
_reflns_number_total             5831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.068
_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)+(0.0620P)²+2.6287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H39a(0.5) H39b(0.5) H39c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C8(H8), C16(H16), C11(H11), C7(H7), C17(H17), C20(H20),
 C24(H24), C19(H19), C3(H3), C13(H13), C18(H18), C2(H2), C4(H4), C12(H12),
 C38(H38), C23(H23), C28(H28), C34(H34), C29(H29), C32(H32), C22(H22), C25(H25),
  C37(H37), C26(H26), C30(H30), C36(H36), C35(H35), C31(H31)
3.b Idealised Me refined as rotating group:
 C39(H39a,H39b,H39c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36359(2) 0.28512(2) 0.37407(2) 0.02013(10) Uani 1 1 d . . . . .
N5 N 0.45600(8) 0.32225(9) 0.39851(3) 0.0225(3) Uani 1 1 d . . . . .
N6 N 0.44414(9) 0.33034(9) 0.42629(4) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.45298(9) 0.40951(9) 0.34678(3) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.27438(9) 0.27324(9) 0.34555(3) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.38571(9) 0.36886(9) 0.34590(3) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.59024(9) 0.46300(9) 0.34922(3) 0.0243(3) Uani 1 1 d . . . . .
N7 N 0.43082(11) 0.33630(11) 0.45236(4) 0.0383(4) Uani 1 1 d . . . . .
C9 C 0.46638(11) 0.46495(11) 0.32531(4) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.54289(11) 0.50095(11) 0.32881(4) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.33212(11) 0.38534(11) 0.32394(4) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.26458(11) 0.33397(11) 0.32557(4) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.21663(11) 0.22161(11) 0.34811(4) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.223498 0.178266 0.361500 0.032 Uiso 1 1 calc R . . . .
C21 C 0.53308(12) 0.52438(11) 0.19923(4) 0.0286(4) Uani 1 1 d . . . . .
C14 C 0.66203(11) 0.49141(12) 0.35314(4) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.696464 0.464682 0.366684 0.035 Uiso 1 1 calc R . . . .
C8 C 0.41166(11) 0.48416(11) 0.30254(4) 0.0266(4) Uani 1 1 d . . . . .
H8 H 0.421750 0.524115 0.287844 0.032 Uiso 1 1 calc R . . . .
C16 C 0.32338(11) 0.42518(11) 0.21467(4) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.291523 0.460345 0.203410 0.033 Uiso 1 1 calc R . . . .
C11 C 0.56505(12) 0.56786(11) 0.31328(4) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.530367 0.592944 0.299330 0.035 Uiso 1 1 calc R . . . .
C7 C 0.34333(11) 0.44410(11) 0.30194(4) 0.0273(4) Uani 1 1 d . . . . .
H7 H 0.304460 0.455846 0.286970 0.033 Uiso 1 1 calc R . . . .
C17 C 0.28808(12) 0.36714(11) 0.23181(4) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.233148 0.362875 0.232037 0.035 Uiso 1 1 calc R . . . .
C27 C 0.44386(11) 0.45687(11) 0.15557(4) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.44773(12) 0.37983(11) 0.23010(4) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.502743 0.382747 0.229630 0.035 Uiso 1 1 calc R . . . .
C24 C 0.68670(12) 0.57383(12) 0.21265(5) 0.0345(5) Uani 1 1 d . . . . .
H24 H 0.738225 0.590033 0.217029 0.041 Uiso 1 1 calc R . . . .
C15 C 0.40468(11) 0.43451(11) 0.21315(4) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.41287(12) 0.32150(12) 0.24758(4) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.444221 0.285844 0.258814 0.037 Uiso 1 1 calc R . . . .
C3 C 0.13709(11) 0.29149(12) 0.31246(4) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.089681 0.297874 0.301468 0.037 Uiso 1 1 calc R . . . .
C33 C 0.39199(11) 0.58004(12) 0.19047(4) 0.0278(4) Uani 1 1 d . . . . .
C13 C 0.68838(12) 0.55787(12) 0.33837(5) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.739672 0.576120 0.341803 0.039 Uiso 1 1 calc R . . . .
C18 C 0.33307(12) 0.31495(12) 0.24874(4) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.309286 0.275497 0.260890 0.037 Uiso 1 1 calc R . . . .
C2 C 0.14752(11) 0.22882(12) 0.33208(4) 0.0297(4) Uani 1 1 d . . . . .
H2 H 0.107723 0.191187 0.334505 0.036 Uiso 1 1 calc R . . . .
C4 C 0.19664(11) 0.34513(12) 0.30897(4) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.190839 0.388474 0.295500 0.034 Uiso 1 1 calc R . . . .
C12 C 0.63849(12) 0.59749(12) 0.31841(4) 0.0322(4) Uani 1 1 d . . . . .
H12 H 0.654613 0.644051 0.308493 0.039 Uiso 1 1 calc R . . . .
C38 C 0.35047(12) 0.60374(12) 0.21699(4) 0.0306(4) Uani 1 1 d . . . . .
H38 H 0.351920 0.571748 0.235012 0.037 Uiso 1 1 calc R . . . .
C23 C 0.65744(13) 0.57847(13) 0.18245(5) 0.0374(5) Uani 1 1 d . . . . .
H23 H 0.688818 0.598310 0.166084 0.045 Uiso 1 1 calc R . . . .
C28 C 0.50409(12) 0.40613(12) 0.14700(5) 0.0327(4) Uani 1 1 d . . . . .
H28 H 0.548057 0.402418 0.160268 0.039 Uiso 1 1 calc R . . . .
C34 C 0.38903(12) 0.63180(12) 0.16518(5) 0.0320(4) Uani 1 1 d . . . . .
H34 H 0.417556 0.619606 0.146873 0.038 Uiso 1 1 calc R . . . .
C29 C 0.50261(13) 0.36144(13) 0.12030(5) 0.0376(5) Uani 1 1 d . . . . .
H29 H 0.544453 0.327313 0.115882 0.045 Uiso 1 1 calc R . . . .
C32 C 0.38209(12) 0.45996(12) 0.13460(5) 0.0318(4) Uani 1 1 d . . . . .
H32 H 0.339536 0.493102 0.139134 0.038 Uiso 1 1 calc R . . . .
C22 C 0.58270(12) 0.55414(12) 0.17640(5) 0.0346(5) Uani 1 1 d . . . . .
H22 H 0.563970 0.557801 0.155620 0.042 Uiso 1 1 calc R . . . .
C25 C 0.64067(13) 0.54585(13) 0.23577(5) 0.0377(5) Uani 1 1 d . . . . .
H25 H 0.660357 0.542104 0.256404 0.045 Uiso 1 1 calc R . . . .
C37 C 0.30724(12) 0.67202(12) 0.21809(5) 0.0358(5) Uani 1 1 d . . . . .
H37 H 0.279926 0.685571 0.236538 0.043 Uiso 1 1 calc R . . . .
C26 C 0.56447(12) 0.52249(13) 0.22946(4) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.532946 0.504772 0.246174 0.041 Uiso 1 1 calc R . . . .
C30 C 0.44061(14) 0.36605(13) 0.09995(5) 0.0400(5) Uani 1 1 d . . . . .
H30 H 0.439295 0.335621 0.081497 0.048 Uiso 1 1 calc R . . . .
C36 C 0.30418(13) 0.72001(12) 0.19228(5) 0.0385(5) Uani 1 1 d . . . . .
H36 H 0.273783 0.765961 0.192686 0.046 Uiso 1 1 calc R . . . .
C35 C 0.34597(13) 0.70032(12) 0.16581(5) 0.0376(5) Uani 1 1 d . . . . .
H35 H 0.345271 0.733467 0.148121 0.045 Uiso 1 1 calc R . . . .
C31 C 0.38036(14) 0.41623(12) 0.10718(5) 0.0377(5) Uani 1 1 d . . . . .
H31 H 0.337541 0.420922 0.093365 0.045 Uiso 1 1 calc R . . . .
C39 C 0.500000 0.750000 0.22154(8) 0.0527(10) Uani 1 2 d S T P . .
H39A H 0.448828 0.734073 0.213924 0.079 Uiso 0.5 1 calc GR . . A -1
H39B H 0.539379 0.713647 0.213924 0.079 Uiso 0.5 1 calc GR . . A -1
H39C H 0.511793 0.802280 0.213924 0.079 Uiso 0.5 1 calc GR . . A -1
B1 B 0.44357(13) 0.49992(13) 0.19007(5) 0.0274(5) Uani 1 1 d . . . . .
N8 N 0.500000 0.750000 0.28102(8) 0.0889(14) Uani 1 2 d S T P . .
C40 C 0.500000 0.750000 0.25513(9) 0.0564(10) Uani 1 2 d S T 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 N5 2.0057(15) 16_656 ?
Fe1 N5 2.0118(15) . ?
Fe1 N3 1.9306(15) 16_656 ?
Fe1 N1 1.9760(15) . ?
Fe1 N2 1.9209(15) . ?
Fe1 N4 1.9898(15) 16_656 ?
N5 N6 1.217(2) . ?
N6 N7 1.146(2) . ?
N3 N2 1.356(2) . ?
N3 C9 1.347(2) . ?
N1 C5 1.364(2) . ?
N1 C1 1.340(2) . ?
N2 C6 1.350(2) . ?
N4 C10 1.364(2) . ?
N4 C14 1.342(2) . ?
C9 C10 1.465(3) . ?
C9 C8 1.398(3) . ?
C10 C11 1.386(3) . ?
C6 C5 1.465(3) . ?
C6 C7 1.398(3) . ?
C5 C4 1.384(3) . ?
C1 C2 1.381(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.406(3) . ?
C21 B1 1.647(3) . ?
C14 C13 1.386(3) . ?
C8 C7 1.366(3) . ?
C16 C17 1.383(3) . ?
C16 C15 1.412(3) . ?
C11 C12 1.383(3) . ?
C17 C18 1.392(3) . ?
C27 C28 1.407(3) . ?
C27 C32 1.395(3) . ?
C27 B1 1.656(3) . ?
C20 C15 1.403(3) . ?
C20 C19 1.391(3) . ?
C24 C23 1.392(3) . ?
C24 C25 1.359(3) . ?
C15 B1 1.644(3) . ?
C19 C18 1.381(3) . ?
C3 C2 1.381(3) . ?
C3 C4 1.390(3) . ?
C33 C38 1.405(3) . ?
C33 C34 1.406(3) . ?
C33 B1 1.643(3) . ?
C13 C12 1.393(3) . ?
C38 C37 1.394(3) . ?
C23 C22 1.380(3) . ?
C28 C29 1.381(3) . ?
C34 C35 1.396(3) . ?
C29 C30 1.382(3) . ?
C32 C31 1.398(3) . ?
C25 C26 1.400(3) . ?
C37 C36 1.383(3) . ?
C30 C31 1.387(3) . ?
C36 C35 1.387(3) . ?
C39 C40 1.441(5) . ?
N8 C40 1.110(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N5 91.80(9) 16_656 . ?
N3 Fe1 N5 93.39(6) 16_656 . ?
N3 Fe1 N5 85.87(6) 16_656 16_656 ?
N3 Fe1 N1 99.47(6) 16_656 . ?
N3 Fe1 N4 80.82(6) 16_656 16_656 ?
N1 Fe1 N5 166.43(6) . . ?
N1 Fe1 N5 93.42(6) . 16_656 ?
N1 Fe1 N4 83.66(6) . 16_656 ?
N2 Fe1 N5 95.60(6) . 16_656 ?
N2 Fe1 N5 86.07(6) . . ?
N2 Fe1 N3 178.45(6) . 16_656 ?
N2 Fe1 N1 80.96(6) . . ?
N2 Fe1 N4 97.76(6) . 16_656 ?
N4 Fe1 N5 94.21(6) 16_656 . ?
N4 Fe1 N5 165.68(6) 16_656 16_656 ?
Fe1 N5 Fe1 117.53(7) 11_666 . ?
N6 N5 Fe1 121.60(12) . 11_666 ?
N6 N5 Fe1 114.44(12) . . ?
N7 N6 N5 177.65(19) . . ?
N2 N3 Fe1 122.61(11) . 11_666 ?
C9 N3 Fe1 117.61(12) . 11_666 ?
C9 N3 N2 119.63(15) . . ?
C5 N1 Fe1 113.96(12) . . ?
C1 N1 Fe1 126.62(13) . . ?
C1 N1 C5 118.00(16) . . ?
N3 N2 Fe1 122.75(11) . . ?
C6 N2 Fe1 117.47(12) . . ?
C6 N2 N3 119.75(15) . . ?
C10 N4 Fe1 113.70(12) . 11_666 ?
C14 N4 Fe1 127.65(13) . 11_666 ?
C14 N4 C10 117.21(16) . . ?
N3 C9 C10 112.62(16) . . ?
N3 C9 C8 122.01(17) . . ?
C8 C9 C10 125.37(17) . . ?
N4 C10 C9 113.66(16) . . ?
N4 C10 C11 122.88(18) . . ?
C11 C10 C9 123.45(17) . . ?
N2 C6 C5 112.57(16) . . ?
N2 C6 C7 121.95(17) . . ?
C7 C6 C5 125.46(17) . . ?
N1 C5 C6 113.31(16) . . ?
N1 C5 C4 122.33(18) . . ?
C4 C5 C6 124.36(17) . . ?
N1 C1 C2 122.71(18) . . ?
C22 C21 C26 114.80(18) . . ?
C22 C21 B1 120.00(17) . . ?
C26 C21 B1 125.09(17) . . ?
N4 C14 C13 123.17(19) . . ?
C7 C8 C9 118.40(17) . . ?
C17 C16 C15 122.93(18) . . ?
C12 C11 C10 118.90(18) . . ?
C8 C7 C6 118.22(17) . . ?
C16 C17 C18 119.99(19) . . ?
C28 C27 B1 120.98(17) . . ?
C32 C27 C28 114.75(18) . . ?
C32 C27 B1 123.85(18) . . ?
C19 C20 C15 122.45(19) . . ?
C25 C24 C23 119.2(2) . . ?
C16 C15 B1 120.71(17) . . ?
C20 C15 C16 115.12(17) . . ?
C20 C15 B1 123.88(17) . . ?
C18 C19 C20 120.60(19) . . ?
C2 C3 C4 119.33(18) . . ?
C38 C33 C34 114.96(18) . . ?
C38 C33 B1 121.93(16) . . ?
C34 C33 B1 123.03(17) . . ?
C14 C13 C12 118.95(19) . . ?
C19 C18 C17 118.89(18) . . ?
C1 C2 C3 119.08(19) . . ?
C5 C4 C3 118.51(18) . . ?
C11 C12 C13 118.83(18) . . ?
C37 C38 C33 123.06(19) . . ?
C22 C23 C24 119.73(19) . . ?
C29 C28 C27 123.4(2) . . ?
C35 C34 C33 122.79(19) . . ?
C28 C29 C30 120.4(2) . . ?
C27 C32 C31 122.6(2) . . ?
C23 C22 C21 123.44(19) . . ?
C24 C25 C26 120.58(19) . . ?
C36 C37 C38 119.9(2) . . ?
C25 C26 C21 122.19(19) . . ?
C29 C30 C31 118.3(2) . . ?
C37 C36 C35 119.3(2) . . ?
C36 C35 C34 119.96(19) . . ?
C30 C31 C32 120.6(2) . . ?
C21 B1 C27 108.98(16) . . ?
C15 B1 C21 114.46(16) . . ?
C15 B1 C27 103.42(15) . . ?
C33 B1 C21 106.82(16) . . ?
C33 B1 C27 112.83(15) . . ?
C33 B1 C15 110.47(16) . . ?
N8 C40 C39 180.0 . . ?

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

data_300k
_database_code_depnum_ccdc_archive 'CCDC 2015660'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe4 N28, 4(C24 H20 B), C4 H6 N2'
_chemical_formula_sum            'C156 H126 B4 Fe4 N30'
_chemical_formula_weight         2687.50
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.4466(3)
_cell_length_b                   17.4466(3)
_cell_length_c                   43.6969(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13300.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5393
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      62.53
_cell_measurement_theta_min      3.95
_shelx_estimated_absorpt_T_max   0.505
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  0.1621
_exptl_absorpt_correction_T_min  0.0471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.2906. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            26215
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.150
_diffrn_reflns_theta_max         65.150
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3785
_reflns_number_total             5667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+2.2410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N5, N6
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.08
3. Uiso/Uaniso restraints and constraints
N5 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) = Uanis(N6)
4. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C19(H19), C34(H34), C20(H20), C16(H16), C38(H38), C14(H14),
 C32(H32), C22(H22), C17(H17), C4(H4), C35(H35), C36(H36), C1(H1), C18(H18),
 C26(H26), C28(H28), C29(H29), C11(H11), C31(H31), C3(H3), C24(H24), C37(H37),
 C25(H25), C30(H30), C12(H12), C13(H13), C23(H23), C2(H2)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53457(3) 0.38957(3) 0.37668(2) 0.07021(18) Uani 1 1 d . . . . .
N3 N 0.66910(14) 0.30349(14) 0.40534(6) 0.0728(6) Uani 1 1 d . . . . .
N2 N 0.62965(14) 0.36921(14) 0.40656(6) 0.0716(6) Uani 1 1 d . . . . .
N5 N 0.44965(15) 0.32930(16) 0.39954(7) 0.0837(5) Uani 1 1 d . U . . .
N1 N 0.53358(15) 0.48359(15) 0.40849(6) 0.0811(7) Uani 1 1 d . . . . .
N6 N 0.43917(15) 0.33279(15) 0.42678(7) 0.0837(5) Uani 1 1 d . U . . .
N4 N 0.72638(15) 0.16543(15) 0.40304(6) 0.0817(7) Uani 1 1 d . . . . .
C6 C 0.64418(17) 0.42191(18) 0.42814(7) 0.0730(8) Uani 1 1 d . . . . .
C7 C 0.70100(19) 0.4089(2) 0.44998(8) 0.0831(9) Uani 1 1 d . . . . .
H7 H 0.711507 0.445274 0.464940 0.100 Uiso 1 1 calc R . . . .
C9 C 0.72352(17) 0.28894(18) 0.42624(7) 0.0733(8) Uani 1 1 d . . . . .
C33 C 0.7744(2) 0.2235(2) 0.55150(8) 0.0845(9) Uani 1 1 d . . . . .
C8 C 0.74072(19) 0.3419(2) 0.44897(8) 0.0829(9) Uani 1 1 d . . . . .
H8 H 0.778831 0.331673 0.463277 0.099 Uiso 1 1 calc R . . . .
C21 C 0.70752(19) 0.3163(2) 0.59318(8) 0.0839(9) Uani 1 1 d . . . . .
C15 C 0.68584(19) 0.34835(19) 0.53618(8) 0.0807(8) Uani 1 1 d . . . . .
C10 C 0.76103(18) 0.21384(19) 0.42284(7) 0.0792(8) Uani 1 1 d . . . . .
C5 C 0.59544(18) 0.48975(19) 0.42734(8) 0.0786(8) Uani 1 1 d . . . . .
C19 C 0.5760(2) 0.3378(3) 0.50176(9) 0.0977(11) Uani 1 1 d . . . . .
H19 H 0.542828 0.306546 0.490725 0.117 Uiso 1 1 calc R . . . .
C34 C 0.7998(2) 0.1742(2) 0.57437(10) 0.1057(12) Uani 1 1 d . . . . .
H34 H 0.799452 0.191471 0.594507 0.127 Uiso 1 1 calc R . . . .
C20 C 0.6340(2) 0.3055(2) 0.51891(8) 0.0876(9) Uani 1 1 d . . . . .
H20 H 0.638807 0.252435 0.518953 0.105 Uiso 1 1 calc R . . . .
C16 C 0.6735(2) 0.4280(2) 0.53513(8) 0.0874(9) Uani 1 1 d . . . . .
H16 H 0.705476 0.459676 0.546530 0.105 Uiso 1 1 calc R . . . .
C38 C 0.7781(3) 0.1926(2) 0.52229(9) 0.1066(12) Uani 1 1 d . . . . .
H38 H 0.763638 0.223304 0.505880 0.128 Uiso 1 1 calc R . . . .
C14 C 0.7570(2) 0.0961(2) 0.39959(9) 0.0981(11) Uani 1 1 d . . . . .
H14 H 0.733045 0.061661 0.386453 0.118 Uiso 1 1 calc R . . . .
C27 C 0.8294(2) 0.36226(19) 0.55853(8) 0.0833(9) Uani 1 1 d . . . . .
C32 C 0.8530(2) 0.4040(2) 0.53298(9) 0.0943(10) Uani 1 1 d . . . . .
H32 H 0.821293 0.404747 0.515873 0.113 Uiso 1 1 calc R . . . .
C22 C 0.7127(2) 0.3778(2) 0.61281(9) 0.0990(11) Uani 1 1 d . . . . .
H22 H 0.745051 0.417969 0.607489 0.119 Uiso 1 1 calc R . . . .
C17 C 0.6160(2) 0.4612(2) 0.51794(9) 0.0949(10) Uani 1 1 d . . . . .
H17 H 0.610293 0.514233 0.517785 0.114 Uiso 1 1 calc R . . . .
C4 C 0.6092(2) 0.5553(2) 0.44379(9) 0.0915(10) Uani 1 1 d . . . . .
H4 H 0.652513 0.559116 0.456083 0.110 Uiso 1 1 calc R . . . .
C35 C 0.8254(3) 0.1009(2) 0.56857(11) 0.1143(13) Uani 1 1 d . . . . .
H35 H 0.842178 0.070312 0.584649 0.137 Uiso 1 1 calc R . . . .
C36 C 0.8262(2) 0.0727(2) 0.53917(12) 0.1091(12) Uani 1 1 d . . . . .
H36 H 0.843110 0.023156 0.535213 0.131 Uiso 1 1 calc R . . . .
C1 C 0.4850(2) 0.5426(2) 0.40738(9) 0.0936(10) Uani 1 1 d . . . . .
H1 H 0.441960 0.538600 0.394920 0.112 Uiso 1 1 calc R . . . .
C18 C 0.5670(2) 0.4158(3) 0.50093(9) 0.0993(11) Uani 1 1 d . . . . .
H18 H 0.528468 0.437799 0.489115 0.119 Uiso 1 1 calc R . . . .
C26 C 0.6568(2) 0.2594(2) 0.60273(9) 0.1002(11) Uani 1 1 d . . . . .
H26 H 0.650491 0.216297 0.590471 0.120 Uiso 1 1 calc R . . . .
C28 C 0.8819(2) 0.3629(2) 0.58298(9) 0.0997(11) Uani 1 1 d . . . . .
H28 H 0.870241 0.334642 0.600430 0.120 Uiso 1 1 calc R . . . .
N7 N 0.4264(2) 0.3361(3) 0.45270(9) 0.1373(15) Uani 1 1 d . . . . .
C29 C 0.9501(2) 0.4037(3) 0.58228(12) 0.1142(13) Uani 1 1 d . . . . .
H29 H 0.982816 0.403065 0.599072 0.137 Uiso 1 1 calc R . . . .
C11 C 0.8274(2) 0.1945(2) 0.43826(9) 0.0924(10) Uani 1 1 d . . . . .
H11 H 0.850560 0.229240 0.451480 0.111 Uiso 1 1 calc R . . . .
C31 C 0.9216(2) 0.4445(2) 0.53182(12) 0.1097(12) Uani 1 1 d . . . . .
H31 H 0.935024 0.471206 0.514180 0.132 Uiso 1 1 calc R . . . .
C3 C 0.5586(3) 0.6152(2) 0.44196(10) 0.1013(11) Uani 1 1 d . . . . .
H3 H 0.567257 0.659758 0.453098 0.122 Uiso 1 1 calc R . . . .
C24 C 0.6236(3) 0.3262(4) 0.64853(11) 0.1282(17) Uani 1 1 d . . . . .
H24 H 0.596529 0.329432 0.666822 0.154 Uiso 1 1 calc R . . . .
C37 C 0.8021(3) 0.1183(3) 0.51624(11) 0.1122(13) Uani 1 1 d . . . . .
H37 H 0.801626 0.099972 0.496263 0.135 Uiso 1 1 calc R . . . .
C25 C 0.6151(3) 0.2644(3) 0.62983(12) 0.1212(14) Uani 1 1 d . . . . .
H25 H 0.581314 0.225321 0.635175 0.145 Uiso 1 1 calc R . . . .
C30 C 0.9690(2) 0.4451(3) 0.55652(14) 0.1169(14) Uani 1 1 d . . . . .
H30 H 1.014184 0.473450 0.556036 0.140 Uiso 1 1 calc R . . . .
C39 C 1.000000 0.250000 0.52781(18) 0.139(3) Uani 1 2 d S T P . .
H39A H 0.950954 0.266907 0.535131 0.209 Uiso 0.5 1 calc GR . . A -1
H39B H 1.039165 0.284022 0.535131 0.209 Uiso 0.5 1 calc GR . . A -1
H39C H 1.009881 0.199072 0.535131 0.209 Uiso 0.5 1 calc GR . . A -1
C12 C 0.8587(2) 0.1232(3) 0.43379(10) 0.1050(12) Uani 1 1 d . . . . .
H12 H 0.903767 0.109375 0.443694 0.126 Uiso 1 1 calc R . . . .
B1 B 0.7499(2) 0.3124(2) 0.55950(9) 0.0810(10) Uani 1 1 d . . . . .
C13 C 0.8228(2) 0.0727(2) 0.41458(10) 0.1085(12) Uani 1 1 d . . . . .
H13 H 0.842231 0.023662 0.411665 0.130 Uiso 1 1 calc R . . . .
C23 C 0.6724(3) 0.3832(3) 0.63997(11) 0.1177(14) Uani 1 1 d . . . . .
H23 H 0.678629 0.425993 0.652443 0.141 Uiso 1 1 calc R . . . .
C2 C 0.4955(3) 0.6091(2) 0.42375(10) 0.1022(11) Uani 1 1 d . . . . .
H2 H 0.460275 0.648978 0.422437 0.123 Uiso 1 1 calc R . . . .
C40 C 1.000000 0.250000 0.4959(2) 0.162(3) Uani 1 2 d S T P . .
N8 N 1.000000 0.250000 0.4710(2) 0.297(8) Uani 1 2 d S T 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 N3 2.141(3) 16_656 ?
Fe1 N2 2.141(2) . ?
Fe1 N5 2.084(3) 11_666 ?
Fe1 N5 2.073(3) . ?
Fe1 N1 2.150(3) . ?
Fe1 N4 2.177(3) 16_656 ?
N3 N2 1.338(3) . ?
N3 C9 1.342(4) . ?
N2 C6 1.341(4) . ?
N5 N6 1.206(4) . ?
N1 C5 1.362(4) . ?
N1 C1 1.335(4) . ?
N6 N7 1.156(4) . ?
N4 C10 1.352(4) . ?
N4 C14 1.332(4) . ?
C6 C7 1.395(4) . ?
C6 C5 1.458(5) . ?
C7 C8 1.359(5) . ?
C9 C8 1.389(4) . ?
C9 C10 1.472(5) . ?
C33 C34 1.392(5) . ?
C33 C38 1.387(5) . ?
C33 B1 1.646(5) . ?
C21 C22 1.377(5) . ?
C21 C26 1.394(5) . ?
C21 B1 1.648(5) . ?
C15 C20 1.395(5) . ?
C15 C16 1.407(5) . ?
C15 B1 1.637(5) . ?
C10 C11 1.382(5) . ?
C5 C4 1.372(5) . ?
C19 C20 1.380(5) . ?
C19 C18 1.369(5) . ?
C34 C35 1.377(6) . ?
C16 C17 1.381(5) . ?
C38 C37 1.387(6) . ?
C14 C13 1.382(5) . ?
C27 C32 1.395(5) . ?
C27 C28 1.406(5) . ?
C27 B1 1.639(5) . ?
C32 C31 1.391(6) . ?
C22 C23 1.383(6) . ?
C17 C18 1.384(5) . ?
C4 C3 1.369(5) . ?
C35 C36 1.376(6) . ?
C36 C37 1.347(6) . ?
C1 C2 1.375(5) . ?
C26 C25 1.393(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.378(6) . ?
C11 C12 1.371(5) . ?
C31 C30 1.360(6) . ?
C3 C2 1.363(6) . ?
C24 C25 1.361(7) . ?
C24 C23 1.362(7) . ?
C39 C40 1.394(11) . ?
C12 C13 1.368(6) . ?
C40 N8 1.087(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N1 103.48(10) 16_656 . ?
N3 Fe1 N4 74.36(10) 16_656 16_656 ?
N2 Fe1 N3 174.06(10) . 16_656 ?
N2 Fe1 N1 74.84(10) . . ?
N2 Fe1 N4 99.72(10) . 16_656 ?
N5 Fe1 N3 85.64(10) . 16_656 ?
N5 Fe1 N3 95.12(10) 11_666 16_656 ?
N5 Fe1 N2 100.12(10) . . ?
N5 Fe1 N2 85.48(10) 11_666 . ?
N5 Fe1 N5 98.82(16) . 11_666 ?
N5 Fe1 N1 158.14(11) 11_666 . ?
N5 Fe1 N1 94.00(11) . . ?
N5 Fe1 N4 157.88(11) . 16_656 ?
N5 Fe1 N4 92.40(11) 11_666 16_656 ?
N1 Fe1 N4 81.84(10) . 16_656 ?
N2 N3 Fe1 121.15(19) . 11_666 ?
N2 N3 C9 119.9(3) . . ?
C9 N3 Fe1 118.6(2) . 11_666 ?
N3 N2 Fe1 121.08(19) . . ?
N3 N2 C6 121.2(2) . . ?
C6 N2 Fe1 117.5(2) . . ?
Fe1 N5 Fe1 117.31(13) . 16_656 ?
N6 N5 Fe1 123.9(2) . . ?
N6 N5 Fe1 116.6(2) . 16_656 ?
C5 N1 Fe1 116.4(2) . . ?
C1 N1 Fe1 124.8(2) . . ?
C1 N1 C5 117.7(3) . . ?
N7 N6 N5 177.6(3) . . ?
C10 N4 Fe1 116.3(2) . 11_666 ?
C14 N4 Fe1 125.2(3) . 11_666 ?
C14 N4 C10 117.4(3) . . ?
N2 C6 C7 120.2(3) . . ?
N2 C6 C5 115.5(3) . . ?
C7 C6 C5 124.3(3) . . ?
C8 C7 C6 118.7(3) . . ?
N3 C9 C8 120.9(3) . . ?
N3 C9 C10 114.5(3) . . ?
C8 C9 C10 124.6(3) . . ?
C34 C33 B1 120.9(3) . . ?
C38 C33 C34 113.9(3) . . ?
C38 C33 B1 125.0(3) . . ?
C7 C8 C9 119.0(3) . . ?
C22 C21 C26 114.2(4) . . ?
C22 C21 B1 124.0(3) . . ?
C26 C21 B1 121.5(3) . . ?
C20 C15 C16 114.3(3) . . ?
C20 C15 B1 125.0(3) . . ?
C16 C15 B1 120.2(3) . . ?
N4 C10 C9 115.0(3) . . ?
N4 C10 C11 122.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
N1 C5 C6 114.4(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 124.2(3) . . ?
C18 C19 C20 120.3(4) . . ?
C35 C34 C33 123.0(4) . . ?
C19 C20 C15 123.4(4) . . ?
C17 C16 C15 122.9(3) . . ?
C37 C38 C33 123.6(4) . . ?
N4 C14 C13 123.2(4) . . ?
C32 C27 C28 114.4(3) . . ?
C32 C27 B1 123.2(3) . . ?
C28 C27 B1 122.4(3) . . ?
C31 C32 C27 123.2(4) . . ?
C21 C22 C23 123.7(4) . . ?
C16 C17 C18 120.1(4) . . ?
C3 C4 C5 119.5(4) . . ?
C36 C35 C34 120.5(4) . . ?
C37 C36 C35 118.7(4) . . ?
N1 C1 C2 123.2(4) . . ?
C19 C18 C17 118.9(4) . . ?
C25 C26 C21 122.9(4) . . ?
C29 C28 C27 123.0(4) . . ?
C30 C29 C28 119.6(4) . . ?
C12 C11 C10 119.0(4) . . ?
C30 C31 C32 119.9(4) . . ?
C2 C3 C4 119.7(4) . . ?
C25 C24 C23 118.9(5) . . ?
C36 C37 C38 120.3(4) . . ?
C24 C25 C26 120.2(5) . . ?
C31 C30 C29 119.9(4) . . ?
C13 C12 C11 119.3(4) . . ?
C33 B1 C21 110.2(3) . . ?
C15 B1 C33 114.0(3) . . ?
C15 B1 C21 103.6(3) . . ?
C15 B1 C27 111.0(3) . . ?
C27 B1 C33 105.9(3) . . ?
C27 B1 C21 112.4(3) . . ?
C12 C13 C14 118.8(4) . . ?
C24 C23 C22 120.2(5) . . ?
C3 C2 C1 118.5(4) . . ?
N8 C40 C39 180.0 . . ?

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

data_150k
_database_code_depnum_ccdc_archive 'CCDC 2078512'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe4 N28, 4(C24 H20 B), C4 H6 N2'
_chemical_formula_sum            'C156 H126 B4 Fe4 N30'
_chemical_formula_weight         2687.50
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.2652(8)
_cell_length_b                   17.2652(8)
_cell_length_c                   43.062(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12836.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.42
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.1621
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1314 before and 0.0846 after correction. The Ratio of minimum to maximum transmission is 0.3634. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27459
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.159
_diffrn_reflns_theta_max         65.159
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3431
_reflns_number_total             5485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      0.996
_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)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H39a(0.5) H39b(0.5) H39c(0.5)
3.a Riding coordinates:
 C39(H39a,H39b,H39c)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C34(H34), C14(H14), C4(H4), C38(H38), C12(H12),
 C3(H3), C35(H35), C11(H11), C37(H37), C36(H36), C13(H13), C2(H2), C22(H22),
 C26(H26), C23(H23), C18(H18), C32(H32), C31(H31), C19(H19), C20(H20), C25(H25),
  C17(H17), C28(H28), C16(H16), C24(H24), C30(H30), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63603(4) 0.21441(4) 0.37405(2) 0.0595(3) Uani 1 1 d . . . . .
N2 N 0.6594(2) 0.2967(2) 0.40324(8) 0.0617(9) Uani 1 1 d . . . . .
N3 N 0.6198(2) 0.3636(2) 0.40432(8) 0.0627(9) Uani 1 1 d . . . . .
N5 N 0.5438(2) 0.1774(2) 0.39829(8) 0.0621(9) Uani 1 1 d . . . . .
N1 N 0.7132(2) 0.1594(2) 0.40076(8) 0.0646(9) Uani 1 1 d . . . . .
N4 N 0.5243(2) 0.4756(2) 0.40452(8) 0.0646(9) Uani 1 1 d . . . . .
N6 N 0.5552(2) 0.1693(2) 0.42611(10) 0.0692(10) Uani 1 1 d . . . . .
C6 C 0.7146(2) 0.2826(2) 0.42457(9) 0.0617(10) Uani 1 1 d . . . . .
N7 N 0.5685(3) 0.1634(3) 0.45222(10) 0.0897(13) Uani 1 1 d . . . . .
C9 C 0.6353(3) 0.4170(3) 0.42621(9) 0.0618(10) Uani 1 1 d . . . . .
C5 C 0.7501(3) 0.2063(3) 0.42120(9) 0.0670(11) Uani 1 1 d . . . . .
C10 C 0.5850(3) 0.4850(3) 0.42477(10) 0.0659(11) Uani 1 1 d . . . . .
C1 C 0.7412(3) 0.0881(3) 0.39682(11) 0.0695(11) Uani 1 1 d . . . . .
H1 H 0.714431 0.053850 0.383288 0.083 Uiso 1 1 calc R . . . .
C7 C 0.7339(3) 0.3369(3) 0.44734(10) 0.0666(11) Uani 1 1 d . . . . .
H7 H 0.773778 0.326655 0.461967 0.080 Uiso 1 1 calc R . . . .
C8 C 0.6941(3) 0.4048(3) 0.44802(10) 0.0681(11) Uani 1 1 d . . . . .
H8 H 0.706042 0.443339 0.463039 0.082 Uiso 1 1 calc R . . . .
C34 C 0.6743(3) 0.4260(3) 0.53527(10) 0.0696(12) Uani 1 1 d . . . . .
H34 H 0.709029 0.457891 0.546627 0.083 Uiso 1 1 calc R . . . .
C33 C 0.6843(3) 0.3444(3) 0.53701(10) 0.0685(11) Uani 1 1 d . . . . .
C15 C 0.7730(3) 0.2164(3) 0.55106(10) 0.0714(12) Uani 1 1 d . . . . .
C14 C 0.4734(3) 0.5333(3) 0.40228(10) 0.0672(11) Uani 1 1 d . . . . .
H14 H 0.430027 0.526698 0.388945 0.081 Uiso 1 1 calc R . . . .
C4 C 0.8173(3) 0.1833(3) 0.43661(11) 0.0723(12) Uani 1 1 d . . . . .
H4 H 0.842755 0.217596 0.450515 0.087 Uiso 1 1 calc R . . . .
C38 C 0.6300(3) 0.3025(3) 0.52019(10) 0.0708(12) Uani 1 1 d . . . . .
H38 H 0.632726 0.247565 0.520629 0.085 Uiso 1 1 calc R . . . .
C21 C 0.7060(3) 0.3064(3) 0.59441(10) 0.0685(11) Uani 1 1 d . . . . .
C12 C 0.5430(3) 0.6116(3) 0.43785(11) 0.0746(12) Uani 1 1 d . . . . .
H12 H 0.549195 0.658908 0.448861 0.090 Uiso 1 1 calc R . . . .
C3 C 0.8460(3) 0.1109(3) 0.43140(11) 0.0750(12) Uani 1 1 d . . . . .
H3 H 0.892186 0.094417 0.441413 0.090 Uiso 1 1 calc R . . . .
C35 C 0.6174(3) 0.4613(3) 0.51820(10) 0.0712(12) Uani 1 1 d . . . . .
H35 H 0.613623 0.516223 0.517752 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5959(3) 0.5528(3) 0.44121(10) 0.0693(12) Uani 1 1 d . . . . .
H11 H 0.639137 0.558622 0.454631 0.083 Uiso 1 1 calc R . . . .
C37 C 0.5717(3) 0.3373(3) 0.50267(11) 0.0737(12) Uani 1 1 d . . . . .
H37 H 0.536131 0.306015 0.491445 0.088 Uiso 1 1 calc R . . . .
C36 C 0.5654(3) 0.4161(3) 0.50154(10) 0.0728(12) Uani 1 1 d . . . . .
H36 H 0.525828 0.439756 0.489494 0.087 Uiso 1 1 calc R . . . .
C13 C 0.4802(3) 0.6008(3) 0.41804(11) 0.0734(12) Uani 1 1 d . . . . .
H13 H 0.442547 0.640464 0.415602 0.088 Uiso 1 1 calc R . . . .
C2 C 0.8072(3) 0.0615(3) 0.41141(12) 0.0791(13) Uani 1 1 d . . . . .
H2 H 0.825642 0.010395 0.407823 0.095 Uiso 1 1 calc R . . . .
C22 C 0.6555(3) 0.2472(3) 0.60325(11) 0.0756(13) Uani 1 1 d . . . . .
H22 H 0.651578 0.203347 0.589997 0.091 Uiso 1 1 calc R . . . .
C27 C 0.8291(3) 0.3570(3) 0.55967(11) 0.0717(12) Uani 1 1 d . . . . .
C26 C 0.7090(3) 0.3679(3) 0.61517(12) 0.0776(13) Uani 1 1 d . . . . .
H26 H 0.741652 0.410595 0.610522 0.093 Uiso 1 1 calc R . . . .
C23 C 0.6111(3) 0.2477(3) 0.62971(13) 0.0841(14) Uani 1 1 d . . . . .
H23 H 0.577022 0.205873 0.634105 0.101 Uiso 1 1 calc R . . . .
C18 C 0.8225(3) 0.0639(3) 0.53754(12) 0.0809(13) Uani 1 1 d . . . . .
H18 H 0.838754 0.012570 0.532986 0.097 Uiso 1 1 calc R . . . .
C32 C 0.8531(3) 0.3983(3) 0.53334(12) 0.0781(13) Uani 1 1 d . . . . .
H32 H 0.820909 0.397476 0.515448 0.094 Uiso 1 1 calc R . . . .
C31 C 0.9220(3) 0.4406(3) 0.53214(13) 0.0837(14) Uani 1 1 d . . . . .
H31 H 0.935584 0.467241 0.513631 0.100 Uiso 1 1 calc R . . . .
C19 C 0.7954(3) 0.1103(3) 0.51484(12) 0.0842(14) Uani 1 1 d . . . . .
H19 H 0.792562 0.091188 0.494184 0.101 Uiso 1 1 calc R . . . .
C20 C 0.7718(3) 0.1849(3) 0.52107(11) 0.0826(14) Uani 1 1 d . . . . .
H20 H 0.754014 0.216195 0.504391 0.099 Uiso 1 1 calc R . . . .
C25 C 0.6661(3) 0.3694(3) 0.64248(12) 0.0846(15) Uani 1 1 d . . . . .
H25 H 0.670964 0.412262 0.656190 0.102 Uiso 1 1 calc R . . . .
C17 C 0.8262(3) 0.0921(3) 0.56761(13) 0.0886(15) Uani 1 1 d . . . . .
H17 H 0.845395 0.060498 0.583938 0.106 Uiso 1 1 calc R . . . .
C28 C 0.8808(3) 0.3598(3) 0.58487(12) 0.0828(14) Uani 1 1 d . . . . .
H28 H 0.868576 0.331672 0.603189 0.099 Uiso 1 1 calc R . . . .
C16 C 0.8017(3) 0.1670(3) 0.57358(12) 0.0836(14) Uani 1 1 d . . . . .
H16 H 0.804705 0.185455 0.594327 0.100 Uiso 1 1 calc R . . . .
C24 C 0.6166(3) 0.3099(4) 0.64989(13) 0.0889(15) Uani 1 1 d . . . . .
H24 H 0.586917 0.311303 0.668443 0.107 Uiso 1 1 calc R . . . .
C30 C 0.9706(3) 0.4440(4) 0.55766(14) 0.0924(16) Uani 1 1 d . . . . .
H30 H 1.016768 0.473860 0.557198 0.111 Uiso 1 1 calc R . . . .
C29 C 0.9497(3) 0.4025(4) 0.58394(13) 0.0885(15) Uani 1 1 d . . . . .
H29 H 0.982668 0.403130 0.601596 0.106 Uiso 1 1 calc R . . . .
B1 B 0.7492(3) 0.3057(3) 0.56025(12) 0.0700(13) Uani 1 1 d . . . . .
C39 C 1.000000 0.250000 0.5288(2) 0.122(3) Uani 1 2 d S T P . .
H39A H 0.955460 0.220340 0.536433 0.183 Uiso 0.5 1 d R . . A -1
H39B H 0.996580 0.303410 0.536433 0.183 Uiso 0.5 1 d R . . A -1
H39C H 1.047960 0.226260 0.536433 0.183 Uiso 0.5 1 d R . . A -1
C40 C 1.000000 0.250000 0.4949(3) 0.131(4) Uani 1 2 d S T P . .
N8 N 1.000000 0.250000 0.4694(2) 0.224(7) Uani 1 2 d S T 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 N2 1.940(4) . ?
Fe1 N3 1.938(4) 11_666 ?
Fe1 N5 2.002(3) 16_656 ?
Fe1 N5 2.008(3) . ?
Fe1 N1 1.999(4) . ?
Fe1 N4 1.986(4) 11_666 ?
N2 N3 1.342(5) . ?
N2 C6 1.347(5) . ?
N3 C9 1.346(5) . ?
N5 N6 1.222(5) . ?
N1 C5 1.354(6) . ?
N1 C1 1.335(6) . ?
N4 C10 1.373(6) . ?
N4 C14 1.332(6) . ?
N6 N7 1.152(5) . ?
C6 C5 1.459(6) . ?
C6 C7 1.397(6) . ?
C9 C10 1.461(6) . ?
C9 C8 1.399(6) . ?
C5 C4 1.395(6) . ?
C10 C11 1.381(6) . ?
C1 C2 1.380(7) . ?
C7 C8 1.359(6) . ?
C34 C33 1.422(7) . ?
C34 C35 1.370(6) . ?
C33 C38 1.387(6) . ?
C33 B1 1.643(7) . ?
C15 C20 1.401(7) . ?
C15 C16 1.384(7) . ?
C15 B1 1.643(7) . ?
C14 C13 1.355(6) . ?
C4 C3 1.364(7) . ?
C38 C37 1.394(7) . ?
C21 C22 1.397(7) . ?
C21 C26 1.389(7) . ?
C21 B1 1.649(7) . ?
C12 C11 1.373(7) . ?
C12 C13 1.392(7) . ?
C3 C2 1.384(7) . ?
C35 C36 1.390(7) . ?
C37 C36 1.366(7) . ?
C22 C23 1.373(7) . ?
C27 C32 1.402(7) . ?
C27 C28 1.406(7) . ?
C27 B1 1.639(8) . ?
C26 C25 1.390(7) . ?
C23 C24 1.385(8) . ?
C18 C19 1.347(7) . ?
C18 C17 1.385(7) . ?
C32 C31 1.396(7) . ?
C31 C30 1.384(8) . ?
C19 C20 1.378(7) . ?
C25 C24 1.374(8) . ?
C17 C16 1.384(7) . ?
C28 C29 1.400(8) . ?
C30 C29 1.387(8) . ?
C39 C40 1.462(14) . ?
C40 N8 1.097(12) . ?

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 N5 85.60(15) . 16_656 ?
N2 Fe1 N5 93.49(14) . . ?
N2 Fe1 N1 80.60(15) . . ?
N2 Fe1 N4 99.65(15) . 11_666 ?
N3 Fe1 N2 178.51(15) 11_666 . ?
N3 Fe1 N5 95.82(14) 11_666 16_656 ?
N3 Fe1 N5 86.01(15) 11_666 . ?
N3 Fe1 N1 98.04(15) 11_666 . ?
N3 Fe1 N4 80.73(15) 11_666 11_666 ?
N5 Fe1 N5 91.9(2) 16_656 . ?
N1 Fe1 N5 94.47(15) . . ?
N1 Fe1 N5 165.09(15) . 16_656 ?
N4 Fe1 N5 93.52(15) 11_666 16_656 ?
N4 Fe1 N5 166.11(15) 11_666 . ?
N4 Fe1 N1 83.35(14) 11_666 . ?
N3 N2 Fe1 123.1(3) . . ?
N3 N2 C6 119.6(4) . . ?
C6 N2 Fe1 117.1(3) . . ?
N2 N3 Fe1 122.2(3) . 16_656 ?
N2 N3 C9 120.8(4) . . ?
C9 N3 Fe1 117.0(3) . 16_656 ?
Fe1 N5 Fe1 117.86(17) 11_666 . ?
N6 N5 Fe1 121.2(3) . 11_666 ?
N6 N5 Fe1 114.8(3) . . ?
C5 N1 Fe1 113.8(3) . . ?
C1 N1 Fe1 127.4(3) . . ?
C1 N1 C5 117.6(4) . . ?
C10 N4 Fe1 114.2(3) . 16_656 ?
C14 N4 Fe1 127.0(3) . 16_656 ?
C14 N4 C10 117.5(4) . . ?
N7 N6 N5 177.4(5) . . ?
N2 C6 C5 113.1(4) . . ?
N2 C6 C7 121.7(4) . . ?
C7 C6 C5 125.2(4) . . ?
N3 C9 C10 113.8(4) . . ?
N3 C9 C8 120.8(4) . . ?
C8 C9 C10 125.5(4) . . ?
N1 C5 C6 114.0(4) . . ?
N1 C5 C4 122.1(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C10 C9 112.7(4) . . ?
N4 C10 C11 121.9(4) . . ?
C11 C10 C9 125.4(4) . . ?
N1 C1 C2 123.3(5) . . ?
C8 C7 C6 118.3(4) . . ?
C7 C8 C9 118.8(4) . . ?
C35 C34 C33 123.9(4) . . ?
C34 C33 B1 121.2(4) . . ?
C38 C33 C34 114.0(4) . . ?
C38 C33 B1 124.5(4) . . ?
C20 C15 B1 125.6(4) . . ?
C16 C15 C20 114.3(5) . . ?
C16 C15 B1 120.0(4) . . ?
N4 C14 C13 123.3(5) . . ?
C3 C4 C5 119.0(5) . . ?
C33 C38 C37 123.1(5) . . ?
C22 C21 B1 121.3(4) . . ?
C26 C21 C22 114.0(4) . . ?
C26 C21 B1 124.3(4) . . ?
C11 C12 C13 118.9(5) . . ?
C4 C3 C2 119.4(5) . . ?
C34 C35 C36 119.3(5) . . ?
C12 C11 C10 118.9(5) . . ?
C36 C37 C38 120.4(5) . . ?
C37 C36 C35 119.3(4) . . ?
C14 C13 C12 119.4(5) . . ?
C1 C2 C3 118.5(5) . . ?
C23 C22 C21 124.8(5) . . ?
C32 C27 C28 114.7(5) . . ?
C32 C27 B1 122.4(4) . . ?
C28 C27 B1 122.8(4) . . ?
C21 C26 C25 122.7(5) . . ?
C22 C23 C24 119.1(5) . . ?
C19 C18 C17 119.0(5) . . ?
C31 C32 C27 123.2(5) . . ?
C30 C31 C32 120.6(5) . . ?
C18 C19 C20 121.2(5) . . ?
C19 C20 C15 122.6(5) . . ?
C24 C25 C26 120.9(5) . . ?
C16 C17 C18 119.2(5) . . ?
C29 C28 C27 122.4(5) . . ?
C15 C16 C17 123.7(5) . . ?
C25 C24 C23 118.5(5) . . ?
C31 C30 C29 117.9(5) . . ?
C30 C29 C28 121.1(5) . . ?
C33 B1 C15 113.9(4) . . ?
C33 B1 C21 103.5(4) . . ?
C15 B1 C21 109.5(4) . . ?
C27 B1 C33 110.2(4) . . ?
C27 B1 C15 107.0(4) . . ?
C27 B1 C21 112.9(4) . . ?
N8 C40 C39 180.0 . . ?

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

data_200k
_database_code_depnum_ccdc_archive 'CCDC 2015657'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe4 N28, 4(C24 H20 B), C4 H6 N2'
_chemical_formula_sum            'C156 H126 B4 Fe4 N30'
_chemical_formula_weight         2687.50
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.3036(3)
_cell_length_b                   17.3036(3)
_cell_length_c                   43.1803(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12928.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.11
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    4.067
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.7107. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36800
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_min         5.112
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4860
_reflns_number_total             5914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+5.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N5) = Uanis(N6)
3. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C1(H1), C8(H8), C19(H19), C16(H16), C17(H17), C18(H18),
 C11(H11), C20(H20), C4(H4), C22(H22), C28(H28), C34(H34), C2(H2), C32(H32),
 C3(H3), C25(H25), C26(H26), C36(H36), C13(H13), C24(H24), C38(H38), C31(H31),
 C35(H35), C23(H23), C29(H29), C37(H37), C12(H12), C30(H30)
4.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.96465(2) 0.61384(2) 0.37598(2) 0.02718(10) Uani 1 1 d . . . . .
N5 N 1.04403(9) 0.67732(9) 0.39843(3) 0.0338(3) Uani 1 1 d . . . . .
N3 N 0.83998(9) 0.70307(9) 0.40321(3) 0.0306(3) Uani 1 1 d . . . . .
N2 N 0.88021(9) 0.63601(9) 0.40412(3) 0.0304(3) Uani 1 1 d . . . . .
N4 N 0.78671(9) 0.84011(9) 0.40077(3) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.97558(9) 0.52453(9) 0.40452(3) 0.0333(3) Uani 1 1 d . . . . .
N6 N 1.05540(9) 0.66966(9) 0.42607(4) 0.0338(3) Uani 1 1 d . . . . .
C10 C 0.74946(11) 0.79293(11) 0.42111(4) 0.0356(4) Uani 1 1 d . . . . .
C6 C 0.86412(11) 0.58266(11) 0.42602(4) 0.0325(4) Uani 1 1 d . . . . .
C9 C 0.78483(11) 0.71664(11) 0.42459(4) 0.0320(4) Uani 1 1 d . . . . .
N7 N 1.06818(12) 0.66378(13) 0.45195(4) 0.0621(6) Uani 1 1 d . . . . .
C33 C 0.72638(12) 0.78230(12) 0.55105(5) 0.0396(5) Uani 1 1 d . . . . .
C7 C 0.80596(11) 0.59442(12) 0.44786(4) 0.0386(5) Uani 1 1 d . . . . .
H7 H 0.794303 0.556012 0.462873 0.046 Uiso 1 1 calc R . . . .
C14 C 0.75847(12) 0.91173(12) 0.39684(5) 0.0425(5) Uani 1 1 d . . . . .
H14 H 0.784969 0.946140 0.383381 0.051 Uiso 1 1 calc R . . . .
C1 C 1.02639(12) 0.46678(12) 0.40227(5) 0.0391(5) Uani 1 1 d . . . . .
H1 H 1.069658 0.473217 0.388972 0.047 Uiso 1 1 calc R . . . .
C5 C 0.91492(12) 0.51544(11) 0.42442(4) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.76617(11) 0.66259(12) 0.44714(4) 0.0375(4) Uani 1 1 d . . . . .
H8 H 0.726484 0.672806 0.461779 0.045 Uiso 1 1 calc R . . . .
C19 C 0.92781(13) 0.66276(13) 0.50268(5) 0.0455(5) Uani 1 1 d . . . . .
H19 H 0.963071 0.694151 0.491450 0.055 Uiso 1 1 calc R . . . .
C16 C 0.82512(12) 0.57375(12) 0.53534(4) 0.0397(5) Uani 1 1 d . . . . .
H16 H 0.790129 0.541847 0.546477 0.048 Uiso 1 1 calc R . . . .
C15 C 0.81570(12) 0.65462(12) 0.53705(4) 0.0367(4) Uani 1 1 d . . . . .
C21 C 0.79373(11) 0.69275(12) 0.59427(4) 0.0373(4) Uani 1 1 d . . . . .
C17 C 0.88282(12) 0.53875(13) 0.51824(5) 0.0429(5) Uani 1 1 d . . . . .
H17 H 0.887167 0.484023 0.517982 0.051 Uiso 1 1 calc R . . . .
C18 C 0.93445(12) 0.58360(13) 0.50143(4) 0.0441(5) Uani 1 1 d . . . . .
H18 H 0.973679 0.560032 0.489281 0.053 Uiso 1 1 calc R . . . .
C11 C 0.68285(12) 0.81521(13) 0.43653(5) 0.0436(5) Uani 1 1 d . . . . .
H11 H 0.657762 0.780809 0.450419 0.052 Uiso 1 1 calc R . . . .
C27 C 0.67088(12) 0.64196(12) 0.55961(4) 0.0383(4) Uani 1 1 d . . . . .
C20 C 0.86997(12) 0.69720(12) 0.52023(4) 0.0408(5) Uani 1 1 d . . . . .
H20 H 0.867221 0.752010 0.520825 0.049 Uiso 1 1 calc R . . . .
C4 C 0.90391(13) 0.44801(12) 0.44101(4) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.860748 0.442474 0.454421 0.049 Uiso 1 1 calc R . . . .
C22 C 0.79015(13) 0.63138(13) 0.61506(5) 0.0459(5) Uani 1 1 d . . . . .
H22 H 0.756963 0.589156 0.610494 0.055 Uiso 1 1 calc R . . . .
C28 C 0.64674(13) 0.60068(12) 0.53348(5) 0.0441(5) Uani 1 1 d . . . . .
H28 H 0.678556 0.601728 0.515559 0.053 Uiso 1 1 calc R . . . .
C34 C 0.69822(14) 0.83219(13) 0.57361(5) 0.0506(6) Uani 1 1 d . . . . .
H34 H 0.695971 0.814315 0.594397 0.061 Uiso 1 1 calc R . . . .
C2 C 1.01919(13) 0.39851(12) 0.41823(5) 0.0440(5) Uani 1 1 d . . . . .
H2 H 1.056555 0.358719 0.415867 0.053 Uiso 1 1 calc R . . . .
C32 C 0.61912(13) 0.63947(14) 0.58473(5) 0.0475(5) Uani 1 1 d . . . . .
H32 H 0.631313 0.667910 0.602902 0.057 Uiso 1 1 calc R . . . .
C3 C 0.95701(13) 0.38864(12) 0.43770(5) 0.0448(5) Uani 1 1 d . . . . .
H3 H 0.950566 0.341620 0.448765 0.054 Uiso 1 1 calc R . . . .
C25 C 0.88851(14) 0.75055(16) 0.62961(6) 0.0575(6) Uani 1 1 d . . . . .
H25 H 0.922769 0.791943 0.634125 0.069 Uiso 1 1 calc R . . . .
C26 C 0.84453(13) 0.75229(14) 0.60295(5) 0.0469(5) Uani 1 1 d . . . . .
H26 H 0.848817 0.796048 0.589774 0.056 Uiso 1 1 calc R . . . .
C36 C 0.67666(14) 0.93482(13) 0.53767(6) 0.0525(6) Uani 1 1 d . . . . .
H36 H 0.660231 0.986066 0.533304 0.063 Uiso 1 1 calc R . . . .
C13 C 0.69233(13) 0.93742(13) 0.41162(5) 0.0478(5) Uani 1 1 d . . . . .
H13 H 0.673834 0.988397 0.408197 0.057 Uiso 1 1 calc R . . . .
C24 C 0.88284(15) 0.68878(17) 0.64971(6) 0.0605(7) Uani 1 1 d . . . . .
H24 H 0.912433 0.687331 0.668233 0.073 Uiso 1 1 calc R . . . .
C38 C 0.72717(15) 0.81330(13) 0.52117(5) 0.0521(6) Uani 1 1 d . . . . .
H38 H 0.744421 0.781694 0.504565 0.063 Uiso 1 1 calc R . . . .
C31 C 0.55080(14) 0.59704(16) 0.58404(6) 0.0577(6) Uani 1 1 d . . . . .
H31 H 0.517730 0.596560 0.601597 0.069 Uiso 1 1 calc R . . . .
C35 C 0.67339(15) 0.90621(14) 0.56739(6) 0.0577(6) Uani 1 1 d . . . . .
H35 H 0.653958 0.937634 0.583665 0.069 Uiso 1 1 calc R . . . .
C23 C 0.83334(14) 0.62940(16) 0.64231(5) 0.0560(6) Uani 1 1 d . . . . .
H23 H 0.828515 0.586531 0.655919 0.067 Uiso 1 1 calc R . . . .
C29 C 0.57855(13) 0.55817(14) 0.53239(6) 0.0537(6) Uani 1 1 d . . . . .
H29 H 0.564955 0.530979 0.514071 0.064 Uiso 1 1 calc R . . . .
C37 C 0.70372(16) 0.88861(14) 0.51472(5) 0.0579(6) Uani 1 1 d . . . . .
H37 H 0.706701 0.907722 0.494128 0.070 Uiso 1 1 calc R . . . .
C12 C 0.65359(13) 0.88832(14) 0.43134(5) 0.0493(6) Uani 1 1 d . . . . .
H12 H 0.607325 0.904539 0.441248 0.059 Uiso 1 1 calc R . . . .
C30 C 0.53092(14) 0.55552(15) 0.55778(6) 0.0588(6) Uani 1 1 d . . . . .
H30 H 0.484909 0.525589 0.557365 0.071 Uiso 1 1 calc R . . . .
B1 B 0.75095(14) 0.69314(14) 0.56012(5) 0.0368(5) Uani 1 1 d . . . . .
C40 C 0.500000 0.750000 0.52800(9) 0.0800(13) Uani 1 2 d S T P . .
H40A H 0.451558 0.727538 0.535569 0.120 Uiso 0.5 1 calc GR . . A -1
H40B H 0.504769 0.803183 0.535569 0.120 Uiso 0.5 1 calc GR . . A -1
H40C H 0.543674 0.719278 0.535569 0.120 Uiso 0.5 1 calc GR . . A -1
C39 C 0.500000 0.750000 0.49506(11) 0.0933(15) Uani 1 2 d S T P . .
N8 N 0.500000 0.750000 0.46960(12) 0.176(3) Uani 1 2 d S T 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 N5 2.0082(16) . ?
Fe1 N5 2.0174(15) 11_676 ?
Fe1 N3 1.9458(15) 16_756 ?
Fe1 N2 1.9387(15) . ?
Fe1 N4 2.0034(16) 16_756 ?
Fe1 N1 1.9858(16) . ?
N5 N6 1.217(2) . ?
N3 N2 1.354(2) . ?
N3 C9 1.348(2) . ?
N2 C6 1.351(2) . ?
N4 C10 1.361(3) . ?
N4 C14 1.343(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.365(2) . ?
N6 N7 1.143(2) . ?
C10 C9 1.463(3) . ?
C10 C11 1.386(3) . ?
C6 C7 1.394(3) . ?
C6 C5 1.460(3) . ?
C9 C8 1.388(3) . ?
C33 C34 1.390(3) . ?
C33 C38 1.397(3) . ?
C33 B1 1.648(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(3) . ?
C5 C4 1.382(3) . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.376(3) . ?
C19 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.411(3) . ?
C16 C17 1.382(3) . ?
C15 C20 1.397(3) . ?
C15 B1 1.641(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.405(3) . ?
C21 B1 1.650(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C27 C28 1.399(3) . ?
C27 C32 1.407(3) . ?
C27 B1 1.645(3) . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(3) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C25 C24 1.380(4) . ?
C26 H26 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.377(3) . ?
C36 C37 1.357(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.375(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(4) . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.372(3) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.423(6) . ?
C39 N8 1.099(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N5 92.24(9) . 11_676 ?
N3 Fe1 N5 85.90(6) 16_756 . ?
N3 Fe1 N5 93.64(6) 16_756 11_676 ?
N3 Fe1 N4 80.28(6) 16_756 16_756 ?
N3 Fe1 N1 99.63(6) 16_756 . ?
N2 Fe1 N5 96.00(6) . . ?
N2 Fe1 N5 85.97(6) . 11_676 ?
N2 Fe1 N3 178.07(6) . 16_756 ?
N2 Fe1 N4 97.86(6) . 16_756 ?
N2 Fe1 N1 80.60(6) . . ?
N4 Fe1 N5 165.07(7) 16_756 . ?
N4 Fe1 N5 94.23(6) 16_756 11_676 ?
N1 Fe1 N5 165.88(7) . 11_676 ?
N1 Fe1 N5 93.49(6) . . ?
N1 Fe1 N4 83.36(6) . 16_756 ?
Fe1 N5 Fe1 117.60(7) . 16_756 ?
N6 N5 Fe1 114.80(12) . 16_756 ?
N6 N5 Fe1 121.65(13) . . ?
N2 N3 Fe1 122.47(11) . 11_676 ?
C9 N3 Fe1 117.79(13) . 11_676 ?
C9 N3 N2 119.57(15) . . ?
N3 N2 Fe1 122.62(11) . . ?
C6 N2 Fe1 117.32(13) . . ?
C6 N2 N3 120.01(15) . . ?
C10 N4 Fe1 113.81(12) . 11_676 ?
C14 N4 Fe1 127.31(14) . 11_676 ?
C14 N4 C10 117.56(17) . . ?
C1 N1 Fe1 126.88(13) . . ?
C1 N1 C5 117.78(17) . . ?
C5 N1 Fe1 114.02(12) . . ?
N7 N6 N5 177.9(2) . . ?
N4 C10 C9 114.16(16) . . ?
N4 C10 C11 122.47(19) . . ?
C11 C10 C9 123.36(19) . . ?
N2 C6 C7 121.52(18) . . ?
N2 C6 C5 112.79(16) . . ?
C7 C6 C5 125.66(17) . . ?
N3 C9 C10 112.53(16) . . ?
N3 C9 C8 121.84(17) . . ?
C8 C9 C10 125.63(17) . . ?
C34 C33 C38 114.3(2) . . ?
C34 C33 B1 120.36(18) . . ?
C38 C33 B1 125.20(18) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.31(18) . . ?
C8 C7 H7 120.8 . . ?
N4 C14 H14 118.7 . . ?
N4 C14 C13 122.6(2) . . ?
C13 C14 H14 118.7 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(2) . . ?
C2 C1 H1 118.4 . . ?
N1 C5 C6 113.64(16) . . ?
N1 C5 C4 121.95(18) . . ?
C4 C5 C6 124.41(18) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.72(18) . . ?
C7 C8 H8 120.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C17 C16 C15 123.1(2) . . ?
C16 C15 B1 120.89(18) . . ?
C20 C15 C16 114.73(18) . . ?
C20 C15 B1 124.09(18) . . ?
C22 C21 C26 114.54(19) . . ?
C22 C21 B1 124.02(19) . . ?
C26 C21 B1 121.06(18) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C28 C27 C32 114.6(2) . . ?
C28 C27 B1 122.51(17) . . ?
C32 C27 B1 122.83(18) . . ?
C19 C20 C15 122.8(2) . . ?
C19 C20 H20 118.6 . . ?
C15 C20 H20 118.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C27 C28 H28 118.3 . . ?
C29 C28 C27 123.4(2) . . ?
C29 C28 H28 118.3 . . ?
C33 C34 H34 118.3 . . ?
C35 C34 C33 123.4(2) . . ?
C35 C34 H34 118.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C27 C32 H32 118.7 . . ?
C31 C32 C27 122.7(2) . . ?
C31 C32 H32 118.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C21 C26 H26 118.3 . . ?
C25 C26 C21 123.5(2) . . ?
C25 C26 H26 118.3 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C37 C36 C35 118.9(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C33 C38 H38 118.6 . . ?
C37 C38 C33 122.8(2) . . ?
C37 C38 H38 118.6 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C33 B1 C21 109.40(17) . . ?
C15 B1 C33 114.34(17) . . ?
C15 B1 C21 103.58(16) . . ?
C15 B1 C27 110.39(17) . . ?
C27 B1 C33 106.47(16) . . ?
C27 B1 C21 112.83(16) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
N8 C39 C40 180.0 . . ?

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

data_fe4
_database_code_depnum_ccdc_archive 'CCDC 2015661'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H64 Fe4 N36, C H Cl3, 4(C24 H20 B), C H4 O, 4(C2 H3 N), [+ solvents]2[CHCl3], 1[CH3OH]'
_chemical_formula_sum            'C162 H161 B4 Cl3 Fe4 N40 O'
_chemical_formula_weight         3057.29
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.0455(8)
_cell_length_b                   19.1164(8)
_cell_length_c                   28.9018(12)
_cell_angle_alpha                89.217(2)
_cell_angle_beta                 72.662(2)
_cell_angle_gamma                62.820(2)
_cell_volume                     8377.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
# end Validation Reply Form
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            200308
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.314
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                27166
_reflns_number_total             37755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1960
_refine_ls_number_reflns         37755
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+8.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C168-C160 = C2-C1
 1.52 with sigma of 0.02
 N38-C168 = C2-N38A
 2.72 with sigma of 0.02
 N38-C160 = N38A-C1
 1.2 with sigma of 0.02
 N32-N31
 1.2 with sigma of 0.001
 N25-N26
 1.2 with sigma of 0.001
 N35-N34
 1.2 with sigma of 0.001
3. Rigid bond restraints
 N31, N32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N25, N26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N35, N34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C2 \\sim N38A \\sim C1 \\sim C168 \\sim N38 \\sim C160: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N38) = Uanis(N38A)
Uanis(C160) = Uanis(C1)
Uanis(C168) = Uanis(C2)
5. Others
 Sof(N38A)=Sof(C1)=Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(H2c)=1-FVAR(1)
 Sof(N38)=Sof(C160)=Sof(C168)=Sof(H16g)=Sof(H16h)=Sof(H16i)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C150(H150)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C23(H23), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
 C37(H37), C39(H39), C41(H41), C42(H42), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C52(H52), C53(H53), C54(H54), C56(H56), C59(H59), C62(H62),
 C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
  C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93),
  C94(H94), C97(H97), C99(H99), C100(H100), C103(H103), C105(H105), C106(H106),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118),
 C119(H119), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C135(H135), C137(H137), C139(H139), C140(H140),
 C141(H141), C144(H144), C145(H145), C146(H146), C147(H147), C148(H148),
 C149(H149), C151(H151), C153(H153), C154(H154), C155(H155), C156(H156),
 C158(H158), C159(H159)
6.c Idealised Me refined as rotating group:
 C51(H51a,H51b,H51c), C73(H73a,H73b,H73c), C76(H76a,H76b,H76c), C77(H77a,H77b,
 H77c), C95(H95a,H95b,H95c), C96(H96a,H96b,H96c), C98(H98a,H98b,H98c),
 C101(H10a,H10b,H10c), C102(H10d,H10e,H10f), C104(H10g,H10h,H10i), C120(H12a,
 H12b,H12c), C134(H13a,H13b,H13c), C136(H13d,H13e,H13f), C142(H14a,H14b,H14c),
 C143(H14d,H14e,H14f), C152(H15a,H15b,H15c), C157(H15d,H15e,H15f), C161(H16a,
 H16b,H16c), C164(H16j,H16k,H16l), C165(H16d,H16e,H16f), C168(H16g,H16h,H16i),
 C2(H2a,H2b,H2c)
6.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63615(2) 0.78335(2) 0.18289(2) 0.01935(7) Uani 1 1 d . . . . .
Fe2 Fe 0.46011(2) 0.75194(2) 0.26640(2) 0.02106(7) Uani 1 1 d . . . . .
Fe3 Fe 0.33550(2) 0.95636(2) 0.32448(2) 0.02065(7) Uani 1 1 d . . . . .
Fe4 Fe 0.51587(2) 0.98633(2) 0.24599(2) 0.02010(7) Uani 1 1 d . . . . .
Cl3 Cl 0.97643(8) 0.77848(7) -0.04753(5) 0.0832(3) Uani 1 1 d . . . . .
Cl2 Cl 1.04137(8) 0.70716(8) 0.03049(4) 0.0893(3) Uani 1 1 d . . . . .
Cl1 Cl 1.13642(10) 0.62987(7) -0.06825(5) 0.1067(5) Uani 1 1 d . . . . .
N34 N 0.36902(12) 0.86988(11) 0.26787(7) 0.0236(4) Uani 1 1 d D U . . .
N21 N 0.69970(12) 0.83553(10) 0.21575(7) 0.0197(4) Uani 1 1 d . . . . .
N16 N 0.38164(12) 1.05388(10) 0.24392(7) 0.0202(4) Uani 1 1 d . . . . .
N15 N 0.31236(12) 1.05102(10) 0.27679(7) 0.0207(4) Uani 1 1 d . . . . .
N13 N 0.19568(12) 1.01512(11) 0.33254(7) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.49951(12) 0.72432(11) 0.18556(7) 0.0216(4) Uani 1 1 d . . . . .
N3 N 0.56212(12) 0.73875(10) 0.15475(7) 0.0207(4) Uani 1 1 d . . . . .
N25 N 0.57942(12) 0.75865(11) 0.25097(6) 0.0233(4) Uani 1 1 d D U . . .
N20 N 0.81936(12) 0.71208(11) 0.18967(7) 0.0225(4) Uani 1 1 d . . . . .
N7 N 0.52004(13) 0.64332(11) 0.29598(7) 0.0254(4) Uani 1 1 d . . . . .
N17 N 0.44695(12) 1.09349(11) 0.17597(7) 0.0231(4) Uani 1 1 d . . . . .
N19 N 0.76965(12) 0.69174(11) 0.17010(7) 0.0234(4) Uani 1 1 d . . . . .
N9 N 0.42815(12) 0.78284(11) 0.34623(7) 0.0216(4) Uani 1 1 d . . . . .
N8 N 0.52291(13) 0.65123(11) 0.34261(7) 0.0266(4) Uani 1 1 d . . . . .
N22 N 0.65240(12) 0.90807(11) 0.24296(7) 0.0211(4) Uani 1 1 d . . . . .
N11 N 0.32023(13) 0.95882(11) 0.43204(7) 0.0241(4) Uani 1 1 d . . . . .
N14 N 0.16822(12) 1.07874(11) 0.30710(8) 0.0259(4) Uani 1 1 d . . . . .
N10 N 0.37713(12) 0.85883(11) 0.36861(7) 0.0213(4) Uani 1 1 d . . . . .
N5 N 0.38726(13) 0.69244(12) 0.20352(8) 0.0273(4) Uani 1 1 d . . . . .
N31 N 0.46210(12) 0.94757(11) 0.31063(6) 0.0252(4) Uani 1 1 d D U . . .
N1 N 0.67574(12) 0.78065(11) 0.10440(7) 0.0239(4) Uani 1 1 d . . . . .
N23 N 0.62900(12) 1.00557(11) 0.29903(7) 0.0238(4) Uani 1 1 d . . . . .
N12 N 0.29417(13) 1.00998(11) 0.39902(7) 0.0263(4) Uani 1 1 d . . . . .
N6 N 0.37817(13) 0.70717(12) 0.25199(7) 0.0267(4) Uani 1 1 d . . . . .
N26 N 0.60889(13) 0.75412(12) 0.28377(7) 0.0282(4) Uani 1 1 d D U . . .
N2 N 0.63834(13) 0.75265(11) 0.07939(7) 0.0235(4) Uani 1 1 d . . . . .
N18 N 0.51661(12) 1.06965(11) 0.19386(8) 0.0256(4) Uani 1 1 d . . . . .
N28 N 0.53792(12) 0.90300(11) 0.18997(7) 0.0235(4) Uani 1 1 d . . . . .
N24 N 0.54733(13) 1.04720(11) 0.29341(8) 0.0261(4) Uani 1 1 d . . . . .
N32 N 0.49010(14) 0.94161(13) 0.34423(7) 0.0321(5) Uani 1 1 d D U . . .
N29 N 0.50242(15) 0.91886(12) 0.15880(8) 0.0337(5) Uani 1 1 d . . . . .
C4 C 0.82713(15) 0.62629(13) 0.13831(9) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.37064(15) 1.09389(13) 0.20649(8) 0.0221(5) Uani 1 1 d . . . . .
N35 N 0.33321(15) 0.88946(13) 0.23728(8) 0.0385(5) Uani 1 1 d D U . . .
C6 C 0.77571(14) 0.78413(13) 0.22079(8) 0.0223(5) Uani 1 1 d . . . . .
C0AA C 0.23376(15) 1.08779(13) 0.27094(9) 0.0234(5) Uani 1 1 d . . . . .
C8 C 0.44609(15) 0.71038(14) 0.16845(9) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.21163(16) 0.70001(14) 0.62299(9) 0.0281(5) Uani 1 1 d . . . . .
C10 C 0.46977(15) 0.72665(13) 0.37043(9) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.91360(16) 0.60563(14) 0.13632(9) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.966123 0.561606 0.116108 0.034 Uiso 1 1 calc R . . . .
C12 C 0.09140(16) 1.27920(14) 0.15864(9) 0.0272(5) Uani 1 1 d . . . . .
C13 C 0.12286(16) 1.02483(14) 0.36738(9) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.56996(15) 0.73858(12) 0.10758(8) 0.0219(5) Uani 1 1 d . . . . .
C15 C -0.00850(16) 1.43366(14) 0.20160(9) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.24697(15) 1.08212(14) 0.42469(9) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.70453(17) 0.33388(16) 0.23018(11) 0.0709(7) Uani 1 1 d . . . . .
H2 H 0.670702 0.349142 0.213324 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.32958(16) 0.67514(16) 0.27659(10) 0.0321(6) Uani 1 1 d . . . . .
C18 C 0.90827(15) 0.66015(14) 0.16859(9) 0.0265(5) Uani 1 1 d . . . . .
C19 C 0.57286(17) 0.56719(14) 0.27777(10) 0.0321(6) Uani 1 1 d . . . . .
C20 C 0.11046(15) 1.40167(14) 0.11738(9) 0.0272(5) Uani 1 1 d . . . . .
C21 C 0.50633(17) 1.11452(14) 0.32389(9) 0.0297(5) Uani 1 1 d . . . . .
N27 N 0.63623(17) 0.74988(16) 0.31565(9) 0.0471(6) Uani 1 1 d . . . . .
C22 C 0.01171(16) 0.75176(15) 0.41557(10) 0.0324(6) Uani 1 1 d . . . . .
C23 C -0.08488(17) 1.44343(15) 0.19325(10) 0.0313(5) Uani 1 1 d . . . . .
H23 H -0.079465 1.407156 0.168735 0.038 Uiso 1 1 calc R . . . .
C24 C 0.46940(16) 1.10881(14) 0.12852(9) 0.0301(5) Uani 1 1 d . . . . .
C25 C 0.51093(16) 0.72940(15) 0.08886(9) 0.0287(5) Uani 1 1 d . . . . .
H25 H 0.515593 0.732260 0.055347 0.034 Uiso 1 1 calc R . . . .
C26 C 0.68087(16) 0.74079(14) 0.02947(9) 0.0283(5) Uani 1 1 d . . . . .
C27 C 0.44717(17) 0.71636(15) 0.12004(9) 0.0309(5) Uani 1 1 d . . . . .
H27 H 0.404616 0.711449 0.109339 0.037 Uiso 1 1 calc R . . . .
C28 C 0.28844(16) 1.13408(14) 0.19923(9) 0.0284(5) Uani 1 1 d . . . . .
H28 H 0.281776 1.163093 0.172477 0.034 Uiso 1 1 calc R . . . .
C29 C 0.37012(15) 0.87722(13) 0.41432(9) 0.0241(5) Uani 1 1 d . . . . .
C30 C 0.21845(16) 1.13013(15) 0.23181(9) 0.0299(5) Uani 1 1 d . . . . .
H30 H 0.161773 1.155000 0.228132 0.036 Uiso 1 1 calc R . . . .
C31 C 0.80690(16) 0.79946(15) 0.25653(9) 0.0293(5) Uani 1 1 d . . . . .
H31 H 0.859264 0.760222 0.261330 0.035 Uiso 1 1 calc R . . . .
C32 C 0.63879(17) 1.04911(14) 0.33262(9) 0.0290(5) Uani 1 1 d . . . . .
C33 C 0.20652(15) 0.83383(14) 0.58683(9) 0.0266(5) Uani 1 1 d . . . . .
C34 C 0.68272(15) 0.92771(13) 0.27444(8) 0.0221(5) Uani 1 1 d . . . . .
C35 C 0.16416(17) 1.34377(14) 0.19541(9) 0.0296(5) Uani 1 1 d . . . . .
C36 C 0.58072(16) 1.07294(14) 0.15776(10) 0.0304(5) Uani 1 1 d . . . . .
C37 C 0.21978(17) 0.81916(15) 0.53683(10) 0.0314(6) Uani 1 1 d . . . . .
H37 H 0.259838 0.766951 0.519840 0.038 Uiso 1 1 calc R . . . .
C38 C 0.24413(18) 0.79606(14) 0.67076(9) 0.0306(5) Uani 1 1 d . . . . .
N33 N 0.51721(18) 0.93541(17) 0.37679(10) 0.0504(7) Uani 1 1 d . . . . .
C39 C 0.24202(17) 1.07866(15) 0.47364(9) 0.0306(5) Uani 1 1 d . . . . .
H39 H 0.211514 1.122470 0.499166 0.037 Uiso 1 1 calc R . . . .
C40 C 0.73979(15) 0.78675(14) 0.07067(9) 0.0266(5) Uani 1 1 d . . . . .
C41 C 0.20636(18) 0.66076(15) 0.66427(10) 0.0343(6) Uani 1 1 d . . . . .
H41 H 0.226686 0.671192 0.688797 0.041 Uiso 1 1 calc R . . . .
C42 C 0.75925(16) 0.87264(15) 0.28399(10) 0.0302(5) Uani 1 1 d . . . . .
H42 H 0.777035 0.886148 0.308814 0.036 Uiso 1 1 calc R . . . .
C43 C 0.57991(18) 0.57888(15) 0.35279(10) 0.0351(6) Uani 1 1 d . . . . .
C44 C 0.16073(17) 1.21848(15) 0.12142(10) 0.0329(6) Uani 1 1 d . . . . .
H44 H 0.204325 1.229273 0.099850 0.040 Uiso 1 1 calc R . . . .
C45 C 0.28904(16) 1.00079(15) 0.47815(9) 0.0279(5) Uani 1 1 d . . . . .
C46 C 0.55369(17) 1.09678(15) 0.11690(10) 0.0342(6) Uani 1 1 d . . . . .
H46 H 0.587784 1.103336 0.086724 0.041 Uiso 1 1 calc R . . . .
C47 C -0.02164(18) 1.49116(15) 0.23724(9) 0.0331(6) Uani 1 1 d . . . . .
H47 H 0.028085 1.488338 0.243855 0.040 Uiso 1 1 calc R . . . .
C48 C 0.15009(16) 0.91331(14) 0.60822(10) 0.0294(5) Uani 1 1 d . . . . .
H48 H 0.140328 0.927101 0.641750 0.035 Uiso 1 1 calc R . . . .
C49 C 0.14483(16) 1.45524(15) 0.11222(10) 0.0332(6) Uani 1 1 d . . . . .
H49 H 0.162882 1.465891 0.137800 0.040 Uiso 1 1 calc R . . . .
C50 C 0.02080(17) 0.81549(14) 0.32999(10) 0.0313(6) Uani 1 1 d . . . . .
C51 C 0.79820(18) 0.58505(15) 0.10995(10) 0.0360(6) Uani 1 1 d . . . . .
H51A H 0.737343 0.597122 0.127898 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.836825 0.527559 0.105374 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.801363 0.603313 0.077916 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.40885(18) 0.75159(17) 0.56445(10) 0.0351(6) Uani 1 1 d . . . . .
H52 H 0.379154 0.808025 0.570298 0.042 Uiso 1 1 calc R . . . .
C53 C 0.74486(17) 0.76295(15) 0.02383(9) 0.0312(6) Uani 1 1 d . . . . .
H53 H 0.785193 0.762289 -0.006303 0.037 Uiso 1 1 calc R . . . .
C54 C 0.3146(2) 0.78726(17) 0.68580(10) 0.0379(6) Uani 1 1 d . . . . .
H54 H 0.372996 0.756587 0.663924 0.045 Uiso 1 1 calc R . . . .
C55 C 0.31459(18) 0.89132(15) 0.00773(9) 0.0335(6) Uani 1 1 d . . . . .
C56 C 0.04953(16) 1.09504(15) 0.36530(10) 0.0325(6) Uani 1 1 d . . . . .
H56 H -0.009580 1.114912 0.386407 0.039 Uiso 1 1 calc R . . . .
C57 C 0.07954(16) 0.66104(15) 0.32641(10) 0.0317(6) Uani 1 1 d . . . . .
C58 C 0.07880(15) 1.12928(15) 0.32752(10) 0.0303(5) Uani 1 1 d . . . . .
C59 C 0.14012(17) 0.59731(16) 0.34192(12) 0.0392(6) Uani 1 1 d . . . . .
H59 H 0.141286 0.603210 0.374237 0.047 Uiso 1 1 calc R . . . .
C60 C 0.39045(18) 0.73251(16) -0.00925(10) 0.0344(6) Uani 1 1 d . . . . .
C61 C 0.23882(19) 0.82492(16) -0.02927(10) 0.0371(6) Uani 1 1 d . . . . .
C62 C 0.1801(2) 0.68157(18) 0.58892(11) 0.0412(7) Uani 1 1 d . . . . .
H62 H 0.180805 0.707129 0.560488 0.049 Uiso 1 1 calc R . . . .
C63 C 0.45996(19) 0.74261(15) 0.41944(10) 0.0391(7) Uani 1 1 d . . . . .
H63 H 0.487365 0.701103 0.436743 0.047 Uiso 1 1 calc R . . . .
C64 C -0.09517(16) 0.76015(14) 0.36949(9) 0.0293(5) Uani 1 1 d . . . . .
C65 C 0.08380(17) 1.39036(15) 0.07848(9) 0.0336(6) Uani 1 1 d . . . . .
H65 H 0.059725 1.355007 0.080141 0.040 Uiso 1 1 calc R . . . .
C66 C 0.4097(2) 0.66743(16) 0.01623(11) 0.0377(6) Uani 1 1 d . . . . .
H66 H 0.365043 0.669839 0.044743 0.045 Uiso 1 1 calc R . . . .
C67 C -0.11598(18) 0.70340(16) 0.35514(11) 0.0377(6) Uani 1 1 d . . . . .
H67 H -0.069277 0.654280 0.336494 0.045 Uiso 1 1 calc R . . . .
C68 C 0.02739(19) 0.80703(17) 0.43638(11) 0.0412(7) Uani 1 1 d . . . . .
H68 H 0.037505 0.844387 0.417070 0.049 Uiso 1 1 calc R . . . .
C69 C 0.36040(17) 0.71186(15) 0.58281(10) 0.0319(6) Uani 1 1 d . . . . .
C70 C -0.25450(18) 0.84410(16) 0.40883(10) 0.0383(6) Uani 1 1 d . . . . .
H70 H -0.301730 0.893041 0.427404 0.046 Uiso 1 1 calc R . . . .
C71 C 0.56121(17) 1.11805(15) 0.34810(10) 0.0331(6) Uani 1 1 d . . . . .
H71 H 0.546970 1.160853 0.371218 0.040 Uiso 1 1 calc R . . . .
C72 C -0.16853(17) 1.50407(16) 0.21934(11) 0.0380(6) Uani 1 1 d . . . . .
H72 H -0.218757 1.508095 0.212746 0.046 Uiso 1 1 calc R . . . .
C73 C 0.72129(19) 1.02587(16) 0.34401(12) 0.0410(7) Uani 1 1 d . . . . .
H73A H 0.732152 0.981320 0.362896 0.061 Uiso 1 1 calc GR . . . .
H73B H 0.715355 1.071100 0.363217 0.061 Uiso 1 1 calc GR . . . .
H73C H 0.770800 1.009858 0.313414 0.061 Uiso 1 1 calc GR . . . .
C74 C 0.23744(19) 0.81239(17) 0.06357(11) 0.0397(6) Uani 1 1 d . . . . .
C75 C 0.34490(18) 0.64946(17) 0.19866(11) 0.0371(6) Uani 1 1 d . . . . .
C76 C 0.66167(19) 0.70589(18) -0.00831(10) 0.0405(7) Uani 1 1 d . . . . .
H76A H 0.658097 0.658006 0.001630 0.061 Uiso 1 1 calc GR . . . .
H76B H 0.708883 0.691972 -0.039752 0.061 Uiso 1 1 calc GR . . . .
H76C H 0.605397 0.744713 -0.011700 0.061 Uiso 1 1 calc GR . . . .
C77 C 0.97968(16) 0.66743(16) 0.18016(11) 0.0368(6) Uani 1 1 d . . . . .
H77A H 0.968833 0.722548 0.180092 0.055 Uiso 1 1 calc GR . . . .
H77B H 1.036576 0.632408 0.155451 0.055 Uiso 1 1 calc GR . . . .
H77C H 0.980669 0.652115 0.212556 0.055 Uiso 1 1 calc GR . . . .
C78 C -0.16863(17) 0.83100(15) 0.39699(10) 0.0330(6) Uani 1 1 d . . . . .
H78 H -0.158727 0.871651 0.407903 0.040 Uiso 1 1 calc R . . . .
C79 C 0.16026(19) 0.83922(16) 0.70611(10) 0.0354(6) Uani 1 1 d . . . . .
H79 H 0.110260 0.844915 0.698485 0.042 Uiso 1 1 calc R . . . .
C80 C 0.15347(19) 1.49341(17) 0.07090(12) 0.0452(7) Uani 1 1 d . . . . .
H80 H 0.177839 1.528615 0.068607 0.054 Uiso 1 1 calc R . . . .
C81 C 0.02981(17) 1.25817(15) 0.18840(11) 0.0348(6) Uani 1 1 d . . . . .
H81 H -0.018222 1.296592 0.214459 0.042 Uiso 1 1 calc R . . . .
C82 C 0.1461(2) 1.33516(16) 0.24521(10) 0.0392(6) Uani 1 1 d . . . . .
H82 H 0.088120 1.345815 0.264144 0.047 Uiso 1 1 calc R . . . .
C83 C 0.12035(18) 0.95477(16) 0.53409(11) 0.0375(6) Uani 1 1 d . . . . .
H83 H 0.090630 0.994664 0.516594 0.045 Uiso 1 1 calc R . . . .
C84 C 0.40984(19) 0.81961(16) 0.44186(10) 0.0399(7) Uani 1 1 d . . . . .
H84 H 0.402227 0.833534 0.475006 0.048 Uiso 1 1 calc R . . . .
C85 C 0.26578(19) 0.96406(16) -0.00672(10) 0.0396(6) Uani 1 1 d . . . . .
H85 H 0.217301 0.971023 -0.016486 0.048 Uiso 1 1 calc R . . . .
C86 C 0.10741(17) 0.97337(15) 0.58286(10) 0.0343(6) Uani 1 1 d . . . . .
H86 H 0.069887 1.026448 0.599001 0.041 Uiso 1 1 calc R . . . .
C87 C 0.2857(2) 1.02657(18) -0.00727(12) 0.0507(8) Uani 1 1 d . . . . .
H87 H 0.250453 1.074924 -0.017069 0.061 Uiso 1 1 calc R . . . .
C88 C -0.1051(2) 1.55215(16) 0.26317(11) 0.0425(7) Uani 1 1 d . . . . .
H88 H -0.111174 1.589898 0.286965 0.051 Uiso 1 1 calc R . . . .
C89 C 0.17696(18) 0.87756(16) 0.51102(10) 0.0358(6) Uani 1 1 d . . . . .
H89 H 0.186634 0.864363 0.477417 0.043 Uiso 1 1 calc R . . . .
C90 C 0.61069(19) 0.52587(15) 0.31192(11) 0.0419(7) Uani 1 1 d . . . . .
H90 H 0.650696 0.470710 0.307453 0.050 Uiso 1 1 calc R . . . .
N30 N 0.4688(2) 0.93217(15) 0.12939(11) 0.0660(9) Uani 1 1 d . . . . .
C92 C 0.25200(17) 1.32545(15) 0.17006(11) 0.0359(6) Uani 1 1 d . . . . .
H92 H 0.268127 1.329467 0.136093 0.043 Uiso 1 1 calc R . . . .
C93 C 0.2759(2) 0.78744(19) -0.07792(11) 0.0465(7) Uani 1 1 d . . . . .
H93 H 0.337345 0.751530 -0.090053 0.056 Uiso 1 1 calc R . . . .
C94 C 0.17279(19) 0.60719(16) 0.67109(11) 0.0395(6) Uani 1 1 d . . . . .
H94 H 0.169504 0.582960 0.700030 0.047 Uiso 1 1 calc R . . . .
C95 C 0.3069(2) 0.96495(16) 0.52229(9) 0.0362(6) Uani 1 1 d . . . . .
H95A H 0.289089 0.923330 0.527319 0.054 Uiso 1 1 calc GR . . . .
H95B H 0.273360 1.006154 0.551053 0.054 Uiso 1 1 calc GR . . . .
H95C H 0.370053 0.941789 0.517523 0.054 Uiso 1 1 calc GR . . . .
C96 C 0.20737(18) 1.15409(14) 0.40053(10) 0.0357(6) Uani 1 1 d . . . . .
H96A H 0.243032 1.143367 0.365877 0.053 Uiso 1 1 calc GR . . . .
H96B H 0.206181 1.199486 0.416716 0.053 Uiso 1 1 calc GR . . . .
H96C H 0.147122 1.166282 0.403277 0.053 Uiso 1 1 calc GR . . . .
C97 C 0.3026(2) 0.8216(2) 0.73150(11) 0.0480(8) Uani 1 1 d . . . . .
H97 H 0.352347 0.814641 0.739942 0.058 Uiso 1 1 calc R . . . .
C98 C 0.03066(18) 1.20647(17) 0.31113(13) 0.0480(8) Uani 1 1 d . . . . .
H98A H 0.062378 1.237201 0.308792 0.072 Uiso 1 1 calc GR . . . .
H98B H -0.028841 1.236380 0.334821 0.072 Uiso 1 1 calc GR . . . .
H98C H 0.026722 1.196693 0.278962 0.072 Uiso 1 1 calc GR . . . .
C99 C 0.3072(2) 0.63959(18) 0.24488(11) 0.0414(7) Uani 1 1 d . . . . .
H99 H 0.272270 0.613431 0.253906 0.050 Uiso 1 1 calc R . . . .
C100 C -0.17862(19) 1.55852(16) 0.25489(11) 0.0434(7) Uani 1 1 d . . . . .
H100 H -0.235559 1.599577 0.273214 0.052 Uiso 1 1 calc R . . . .
C101 C 0.3100(2) 0.6768(2) 0.33085(11) 0.0459(7) Uani 1 1 d . . . . .
H10A H 0.362000 0.636122 0.337578 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.260260 0.665986 0.344615 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.294959 0.729234 0.345831 0.069 Uiso 1 1 calc GR . . . .
C102 C 0.5858(2) 0.53707(16) 0.22697(11) 0.0439(7) Uani 1 1 d . . . . .
H10D H 0.528637 0.548793 0.224104 0.066 Uiso 1 1 calc GR . . . .
H10E H 0.624714 0.479501 0.220129 0.066 Uiso 1 1 calc GR . . . .
H10F H 0.612530 0.563169 0.203405 0.066 Uiso 1 1 calc GR . . . .
C103 C 0.08455(18) 0.64805(17) 0.27762(11) 0.0405(7) Uani 1 1 d . . . . .
H103 H 0.046606 0.690569 0.264764 0.049 Uiso 1 1 calc R . . . .
C104 C 0.12703(18) 0.96643(17) 0.40219(11) 0.0400(7) Uani 1 1 d . . . . .
H10G H 0.185769 0.919963 0.391225 0.060 Uiso 1 1 calc GR . . . .
H10H H 0.082557 0.949843 0.403482 0.060 Uiso 1 1 calc GR . . . .
H10I H 0.115513 0.990932 0.434865 0.060 Uiso 1 1 calc GR . . . .
C105 C 0.1473(2) 0.87687(18) -0.01460(12) 0.0451(7) Uani 1 1 d . . . . .
H105 H 0.118151 0.903739 0.018069 0.054 Uiso 1 1 calc R . . . .
C106 C -0.00422(19) 0.69981(18) 0.44686(11) 0.0416(7) Uani 1 1 d . . . . .
H106 H -0.016804 0.661788 0.434942 0.050 Uiso 1 1 calc R . . . .
C107 C 0.4036(2) 0.95059(18) 0.02207(11) 0.0448(7) Uani 1 1 d . . . . .
H107 H 0.450534 0.945278 0.032807 0.054 Uiso 1 1 calc R . . . .
C108 C -0.27233(18) 0.78653(18) 0.39388(10) 0.0406(7) Uani 1 1 d . . . . .
H108 H -0.331288 0.795495 0.401902 0.049 Uiso 1 1 calc R . . . .
C109 C 0.4914(2) 0.59896(18) 0.00194(13) 0.0487(8) Uani 1 1 d . . . . .
H109 H 0.501400 0.556837 0.021106 0.058 Uiso 1 1 calc R . . . .
C110 C 0.3832(2) 0.88851(17) 0.02248(11) 0.0425(7) Uani 1 1 d . . . . .
H110 H 0.417983 0.841257 0.033439 0.051 Uiso 1 1 calc R . . . .
C111 C 0.2106(2) 1.31141(17) 0.26788(12) 0.0486(8) Uani 1 1 d . . . . .
H111 H 0.195842 1.306494 0.301741 0.058 Uiso 1 1 calc R . . . .
C112 C 0.1445(2) 0.58953(18) 0.63591(12) 0.0457(7) Uani 1 1 d . . . . .
H112 H 0.123052 0.552007 0.639780 0.055 Uiso 1 1 calc R . . . .
C113 C 0.0288(2) 0.8098(2) 0.48408(13) 0.0523(8) Uani 1 1 d . . . . .
H113 H 0.039822 0.848442 0.496649 0.063 Uiso 1 1 calc R . . . .
C114 C 0.3555(2) 1.01934(17) 0.00609(11) 0.0460(7) Uani 1 1 d . . . . .
H114 H 0.370161 1.061339 0.004290 0.055 Uiso 1 1 calc R . . . .
C115 C 0.0913(2) 1.42909(17) 0.03746(10) 0.0446(7) Uani 1 1 d . . . . .
H115 H 0.071886 1.420249 0.012037 0.054 Uiso 1 1 calc R . . . .
C116 C 0.3162(2) 1.30175(17) 0.19255(13) 0.0447(7) Uani 1 1 d . . . . .
H116 H 0.374614 1.290138 0.173910 0.054 Uiso 1 1 calc R . . . .
C117 C 0.1473(2) 0.87399(17) 0.75183(11) 0.0427(7) Uani 1 1 d . . . . .
H117 H 0.089261 0.903482 0.774370 0.051 Uiso 1 1 calc R . . . .
C118 C -0.20273(18) 0.71613(17) 0.36716(11) 0.0414(7) Uani 1 1 d . . . . .
H118 H -0.213599 0.675794 0.356776 0.050 Uiso 1 1 calc R . . . .
C119 C 0.1944(2) 0.76547(19) 0.07076(12) 0.0453(7) Uani 1 1 d . . . . .
H119 H 0.195510 0.738809 0.042878 0.054 Uiso 1 1 calc R . . . .
C120 C 0.79659(19) 0.81351(19) 0.08574(11) 0.0416(7) Uani 1 1 d . . . . .
H12A H 0.760026 0.856029 0.113736 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.824891 0.833364 0.058323 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.841927 0.768623 0.095007 0.062 Uiso 1 1 calc GR . . . .
C121 C 0.4605(2) 0.72272(18) -0.05124(12) 0.0464(7) Uani 1 1 d . . . . .
H121 H 0.451694 0.764955 -0.070274 0.056 Uiso 1 1 calc R . . . .
C122 C 0.1996(2) 0.52448(17) 0.31120(14) 0.0535(9) Uani 1 1 d . . . . .
H122 H 0.240151 0.482295 0.322963 0.064 Uiso 1 1 calc R . . . .
C123 C -0.03718(19) 0.87032(17) 0.30844(11) 0.0415(7) Uani 1 1 d . . . . .
H123 H -0.090485 0.869154 0.311502 0.050 Uiso 1 1 calc R . . . .
C124 C 0.1995(2) 0.51402(18) 0.26448(14) 0.0516(9) Uani 1 1 d . . . . .
H124 H 0.238709 0.464312 0.244132 0.062 Uiso 1 1 calc R . . . .
C125 C 0.0358(2) 1.18359(17) 0.18153(13) 0.0477(8) Uani 1 1 d . . . . .
H125 H -0.008339 1.172542 0.202232 0.057 Uiso 1 1 calc R . . . .
C126 C 0.1057(2) 1.12560(18) 0.14468(13) 0.0518(8) Uani 1 1 d . . . . .
H126 H 0.110504 1.074402 0.140077 0.062 Uiso 1 1 calc R . . . .
C127 C 0.1268(2) 1.48018(18) 0.03359(11) 0.0516(9) Uani 1 1 d . . . . .
H127 H 0.132785 1.505931 0.005406 0.062 Uiso 1 1 calc R . . . .
C128 C 0.49862(19) 0.7127(2) 0.53795(11) 0.0463(7) Uani 1 1 d . . . . .
H128 H 0.528911 0.742588 0.527010 0.056 Uiso 1 1 calc R . . . .
C129 C 0.14239(19) 0.57590(19) 0.24720(12) 0.0483(8) Uani 1 1 d . . . . .
H129 H 0.142389 0.569444 0.214665 0.058 Uiso 1 1 calc R . . . .
C130 C 0.5574(2) 0.59194(19) -0.03958(13) 0.0519(8) Uani 1 1 d . . . . .
H130 H 0.612672 0.544948 -0.049702 0.062 Uiso 1 1 calc R . . . .
C131 C 0.1382(2) 0.8521(2) -0.09339(13) 0.0543(8) Uani 1 1 d . . . . .
H131 H 0.104917 0.861386 -0.114919 0.065 Uiso 1 1 calc R . . . .
C132 C 0.2957(2) 1.29504(17) 0.24135(13) 0.0508(8) Uani 1 1 d . . . . .
H132 H 0.339456 1.279326 0.256813 0.061 Uiso 1 1 calc R . . . .
C133 C 0.0981(2) 0.89055(19) -0.04562(13) 0.0520(8) Uani 1 1 d . . . . .
H133 H 0.036584 0.926368 -0.034081 0.062 Uiso 1 1 calc R . . . .
C134 C 0.66824(18) 1.05150(19) 0.16350(12) 0.0458(7) Uani 1 1 d . . . . .
H13A H 0.660013 1.063944 0.198026 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.693911 1.081988 0.143736 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.707939 0.994564 0.152481 0.069 Uiso 1 1 calc GR . . . .
C135 C 0.1683(2) 1.14314(17) 0.11477(12) 0.0448(7) Uani 1 1 d . . . . .
H135 H 0.216956 1.103695 0.089437 0.054 Uiso 1 1 calc R . . . .
C136 C 0.3472(3) 0.6180(2) 0.15089(12) 0.0575(9) Uani 1 1 d . . . . .
H13D H 0.311253 0.662050 0.136379 0.086 Uiso 1 1 calc GR . . . .
H13E H 0.323700 0.580270 0.156396 0.086 Uiso 1 1 calc GR . . . .
H13F H 0.408205 0.590915 0.128600 0.086 Uiso 1 1 calc GR . . . .
C137 C 0.1477(2) 0.6272(2) 0.59479(12) 0.0515(8) Uani 1 1 d . . . . .
H137 H 0.127705 0.616000 0.570353 0.062 Uiso 1 1 calc R . . . .
C138 C 0.3175(3) 0.6161(2) 0.44307(13) 0.0580(9) Uani 1 1 d . . . . .
C139 C 0.2270(3) 0.8005(2) -0.10906(13) 0.0565(9) Uani 1 1 d . . . . .
H139 H 0.255269 0.773282 -0.141656 0.068 Uiso 1 1 calc R . . . .
C140 C 0.09860(19) 0.82073(18) 0.32178(12) 0.0450(7) Uani 1 1 d . . . . .
H140 H 0.142007 0.783979 0.334457 0.054 Uiso 1 1 calc R . . . .
C141 C 0.0144(2) 0.7565(2) 0.51333(12) 0.0537(9) Uani 1 1 d . . . . .
H141 H 0.015958 0.757852 0.545849 0.064 Uiso 1 1 calc R . . . .
C142 C 0.41314(19) 1.12780(18) 0.09672(10) 0.0419(7) Uani 1 1 d . . . . .
H14A H 0.389619 1.090275 0.098747 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.448537 1.123612 0.062738 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.364234 1.182024 0.107734 0.063 Uiso 1 1 calc GR . . . .
C143 C 0.6034(2) 0.56613(17) 0.39862(12) 0.0522(9) Uani 1 1 d . . . . .
H14D H 0.622105 0.604655 0.405127 0.078 Uiso 1 1 calc GR . . . .
H14E H 0.651628 0.512120 0.394768 0.078 Uiso 1 1 calc GR . . . .
H14F H 0.551880 0.573245 0.426090 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.08963(18) 1.36461(16) 0.16839(10) 0.0258(6) Uani 1 1 d . . . . .
C144 C -0.0024(2) 0.7016(2) 0.49466(12) 0.0523(8) Uani 1 1 d . . . . .
H144 H -0.012727 0.664755 0.514397 0.063 Uiso 1 1 calc R . . . .
N40 N 0.3713(3) 0.6337(2) 0.43430(13) 0.0782(10) Uani 1 1 d . . . . .
C145 C 0.2189(3) 0.8656(2) 0.76445(11) 0.0508(8) Uani 1 1 d . . . . .
H145 H 0.210420 0.889822 0.795383 0.061 Uiso 1 1 calc R . . . .
C146 C 0.0554(3) 0.93039(19) 0.27716(12) 0.0564(9) Uani 1 1 d . . . . .
H146 H 0.065979 0.969705 0.260392 0.068 Uiso 1 1 calc R . . . .
B2 B 0.00503(18) 0.74755(16) 0.36017(11) 0.0291(6) Uani 1 1 d . . . . .
C147 C -0.0208(2) 0.92647(19) 0.28276(12) 0.0549(9) Uani 1 1 d . . . . .
H147 H -0.062684 0.962501 0.268938 0.066 Uiso 1 1 calc R . . . .
C148 C 0.5418(2) 0.65443(19) -0.06631(13) 0.0512(8) Uani 1 1 d . . . . .
H148 H 0.586790 0.650822 -0.095074 0.061 Uiso 1 1 calc R . . . .
C149 C 0.2323(2) 0.8499(2) 0.10645(11) 0.0523(8) Uani 1 1 d . . . . .
H149 H 0.259703 0.882662 0.103756 0.063 Uiso 1 1 calc R . . . .
C150 C 1.0701(2) 0.7223(2) -0.03045(14) 0.0569(9) Uani 1 1 d . . . . .
H150 H 1.104935 0.751660 -0.034654 0.068 Uiso 1 1 calc R . . . .
B3 B 0.25539(19) 0.76033(16) 0.61599(11) 0.0275(6) Uani 1 1 d . . . . .
C151 C 0.1157(2) 0.8765(2) 0.29625(13) 0.0558(9) Uani 1 1 d . . . . .
H151 H 0.169614 0.877229 0.291985 0.067 Uiso 1 1 calc R . . . .
C152 C 0.41436(19) 1.17471(17) 0.32799(13) 0.0486(8) Uani 1 1 d . . . . .
H15A H 0.395003 1.156306 0.304642 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.412860 1.225455 0.320682 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.374920 1.181818 0.361343 0.073 Uiso 1 1 calc GR . . . .
C153 C 0.4082(2) 0.62907(19) 0.57079(15) 0.0597(10) Uani 1 1 d . . . . .
H153 H 0.378489 0.598730 0.581727 0.072 Uiso 1 1 calc R . . . .
N37 N 0.8690(3) 0.8832(2) 0.16591(15) 0.0872(12) Uani 1 1 d . . . . .
N36 N 0.2986(2) 0.9094(2) 0.20806(13) 0.0780(10) Uani 1 1 d . . . . .
C154 C 0.5434(2) 0.6314(2) 0.52761(14) 0.0601(9) Uani 1 1 d . . . . .
H154 H 0.604746 0.604577 0.509872 0.072 Uiso 1 1 calc R . . . .
N38 N 0.6236(19) 0.5436(9) 0.1081(6) 0.077(3) Uani 0.543(11) 1 d D U P A 1
C155 C 0.1504(2) 0.7566(2) 0.11727(13) 0.0596(9) Uani 1 1 d . . . . .
H155 H 0.122221 0.724391 0.120582 0.072 Uiso 1 1 calc R . . . .
C156 C 0.1476(3) 0.7947(3) 0.15841(14) 0.0726(11) Uani 1 1 d . . . . .
H156 H 0.117723 0.788785 0.190147 0.087 Uiso 1 1 calc R . . . .
C157 C 0.7880(2) 0.3264(2) 0.20208(15) 0.0636(10) Uani 1 1 d . . . . .
H15D H 0.814818 0.337719 0.223911 0.095 Uiso 1 1 calc GR . . . .
H15E H 0.780201 0.364068 0.178367 0.095 Uiso 1 1 calc GR . . . .
H15F H 0.826580 0.272097 0.184607 0.095 Uiso 1 1 calc GR . . . .
B4 B 0.2951(2) 0.81498(18) 0.00822(11) 0.0346(7) Uani 1 1 d . . . . .
C158 C 0.1885(3) 0.8412(3) 0.15298(13) 0.0683(11) Uani 1 1 d . . . . .
H158 H 0.186958 0.867588 0.181144 0.082 Uiso 1 1 calc R . . . .
C159 C 0.4979(2) 0.5892(2) 0.54336(17) 0.0771(13) Uani 1 1 d . . . . .
H159 H 0.527659 0.532909 0.535562 0.093 Uiso 1 1 calc R . . . .
C160 C 0.636(2) 0.4915(11) 0.0815(6) 0.085(2) Uani 0.543(11) 1 d D U P A 1
C161 C 0.2489(3) 0.5925(3) 0.45370(19) 0.1008(17) Uani 1 1 d . . . . .
H16A H 0.263790 0.551926 0.427306 0.151 Uiso 1 1 calc GR . . . .
H16B H 0.192511 0.638918 0.456207 0.151 Uiso 1 1 calc GR . . . .
H16C H 0.244135 0.570891 0.484744 0.151 Uiso 1 1 calc GR . . . .
C162 C 0.9124(3) 0.9081(2) 0.14788(18) 0.0786(13) Uani 1 1 d . . . . .
C163 C 0.0498(3) 1.4233(3) 0.38432(17) 0.0903(15) Uani 1 1 d . . . . .
C164 C 0.0105(3) 1.4948(3) 0.36788(19) 0.0885(14) Uani 1 1 d . . . . .
H16J H -0.050900 1.525543 0.389182 0.133 Uiso 1 1 calc GR . . . .
H16K H 0.012069 1.485078 0.334310 0.133 Uiso 1 1 calc GR . . . .
H16L H 0.042328 1.524590 0.368458 0.133 Uiso 1 1 calc GR . . . .
N39 N 0.0833(4) 1.3638(4) 0.3972(2) 0.165(3) Uani 1 1 d . . . . .
C165 C 0.9704(4) 0.9424(3) 0.1260(3) 0.178(4) Uani 1 1 d . . . . .
H16D H 1.020496 0.921071 0.138352 0.267 Uiso 1 1 calc GR . . . .
H16E H 0.937502 1.000293 0.134842 0.267 Uiso 1 1 calc GR . . . .
H16F H 0.992084 0.928662 0.090328 0.267 Uiso 1 1 calc GR . . . .
C168 C 0.6655(9) 0.4175(6) 0.0494(6) 0.114(3) Uani 0.543(11) 1 d D U P A 1
H16G H 0.661897 0.429979 0.016905 0.170 Uiso 0.543(11) 1 calc GR . P A 1
H16H H 0.627522 0.393645 0.063652 0.170 Uiso 0.543(11) 1 calc GR . P A 1
H16I H 0.726591 0.380090 0.046519 0.170 Uiso 0.543(11) 1 calc GR . P A 1
N38A N 0.627(2) 0.5529(11) 0.0955(7) 0.077(3) Uani 0.457(11) 1 d D U P A 2
C1 C 0.630(2) 0.4906(13) 0.0934(8) 0.085(2) Uani 0.457(11) 1 d D U P A 2
C2 C 0.6224(11) 0.4168(7) 0.0874(7) 0.114(3) Uani 0.457(11) 1 d D U P A 2
H2A H 0.594738 0.420167 0.062389 0.170 Uiso 0.457(11) 1 calc GR . P A 2
H2B H 0.586236 0.411240 0.118615 0.170 Uiso 0.457(11) 1 calc GR . P A 2
H2C H 0.681323 0.370604 0.077273 0.170 Uiso 0.457(11) 1 calc GR . 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 N21 2.2210(18) . ?
Fe1 N3 2.2090(18) . ?
Fe1 N25 2.0876(18) . ?
Fe1 N19 2.1541(19) . ?
Fe1 N1 2.159(2) . ?
Fe1 N28 2.1232(18) . ?
Fe2 N34 2.0885(17) . ?
Fe2 N4 2.2235(19) . ?
Fe2 N25 2.1282(18) . ?
Fe2 N7 2.1594(19) . ?
Fe2 N9 2.2221(19) . ?
Fe2 N6 2.151(2) . ?
Fe3 N34 2.0847(18) . ?
Fe3 N15 2.2211(18) . ?
Fe3 N13 2.1794(19) . ?
Fe3 N10 2.2120(19) . ?
Fe3 N31 2.1245(19) . ?
Fe3 N12 2.157(2) . ?
Fe4 N16 2.1830(18) . ?
Fe4 N22 2.1962(18) . ?
Fe4 N31 2.1259(19) . ?
Fe4 N18 2.179(2) . ?
Fe4 N28 2.1036(19) . ?
Fe4 N24 2.160(2) . ?
Cl3 C150 1.755(4) . ?
Cl2 C150 1.742(4) . ?
Cl1 C150 1.757(4) . ?
N34 N35 1.2040(10) . ?
N21 N22 1.348(2) . ?
N21 C6 1.324(3) . ?
N16 N15 1.350(3) . ?
N16 C5 1.327(3) . ?
N15 C0AA 1.328(3) . ?
N13 N14 1.381(3) . ?
N13 C13 1.330(3) . ?
N4 N3 1.350(3) . ?
N4 C8 1.329(3) . ?
N3 C14 1.328(3) . ?
N25 N26 1.2021(10) . ?
N20 N19 1.379(3) . ?
N20 C6 1.395(3) . ?
N20 C18 1.382(3) . ?
N7 N8 1.377(3) . ?
N7 C19 1.326(3) . ?
N17 N18 1.383(3) . ?
N17 C5 1.393(3) . ?
N17 C24 1.377(3) . ?
N19 C4 1.328(3) . ?
N9 N10 1.351(2) . ?
N9 C10 1.328(3) . ?
N8 C10 1.398(3) . ?
N8 C43 1.388(3) . ?
N22 C34 1.327(3) . ?
N11 N12 1.382(3) . ?
N11 C29 1.404(3) . ?
N11 C45 1.380(3) . ?
N14 C0AA 1.402(3) . ?
N14 C58 1.382(3) . ?
N10 C29 1.326(3) . ?
N5 N6 1.378(3) . ?
N5 C8 1.398(3) . ?
N5 C75 1.386(3) . ?
N31 N32 1.2035(10) . ?
N1 N2 1.377(3) . ?
N1 C40 1.322(3) . ?
N23 N24 1.378(3) . ?
N23 C32 1.388(3) . ?
N23 C34 1.400(3) . ?
N12 C16 1.325(3) . ?
N6 C17 1.325(3) . ?
N26 N27 1.154(3) . ?
N2 C14 1.399(3) . ?
N2 C26 1.383(3) . ?
N18 C36 1.333(3) . ?
N28 N29 1.214(3) . ?
N24 C21 1.324(3) . ?
N32 N33 1.165(3) . ?
N29 N30 1.148(3) . ?
C4 C11 1.406(3) . ?
C4 C51 1.488(3) . ?
C5 C28 1.405(3) . ?
N35 N36 1.156(3) . ?
C6 C31 1.405(3) . ?
C0AA C30 1.403(3) . ?
C8 C27 1.397(3) . ?
C9 C41 1.403(4) . ?
C9 C62 1.394(4) . ?
C9 B3 1.651(4) . ?
C10 C63 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C18 1.359(3) . ?
C12 C44 1.405(3) . ?
C12 C81 1.402(4) . ?
C12 B1 1.645(4) . ?
C13 C56 1.407(3) . ?
C13 C104 1.484(4) . ?
C14 C25 1.405(3) . ?
C15 C23 1.398(4) . ?
C15 C47 1.404(3) . ?
C15 B1 1.639(4) . ?
C16 C39 1.393(4) . ?
C16 C96 1.505(3) . ?
O2 H2 0.8400 . ?
O2 C157 1.424(4) . ?
C17 C99 1.397(4) . ?
C17 C101 1.499(4) . ?
C18 C77 1.488(3) . ?
C19 C90 1.397(4) . ?
C19 C102 1.496(4) . ?
C20 C49 1.406(4) . ?
C20 C65 1.402(4) . ?
C20 B1 1.643(4) . ?
C21 C71 1.397(4) . ?
C21 C152 1.495(4) . ?
C22 C68 1.396(4) . ?
C22 C106 1.403(4) . ?
C22 B2 1.647(4) . ?
C23 H23 0.9500 . ?
C23 C72 1.392(4) . ?
C24 C46 1.363(4) . ?
C24 C142 1.489(4) . ?
C25 H25 0.9500 . ?
C25 C27 1.355(4) . ?
C26 C53 1.368(4) . ?
C26 C76 1.488(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C30 1.365(3) . ?
C29 C84 1.398(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C42 1.360(3) . ?
C32 C71 1.362(4) . ?
C32 C73 1.485(4) . ?
C33 C37 1.403(4) . ?
C33 C48 1.402(3) . ?
C33 B3 1.656(4) . ?
C34 C42 1.408(3) . ?
C35 C82 1.403(4) . ?
C35 C92 1.407(4) . ?
C35 B1 1.645(4) . ?
C36 C46 1.402(4) . ?
C36 C134 1.501(4) . ?
C37 H37 0.9500 . ?
C37 C89 1.390(4) . ?
C38 C54 1.402(4) . ?
C38 C79 1.406(4) . ?
C38 B3 1.650(4) . ?
C39 H39 0.9500 . ?
C39 C45 1.364(4) . ?
C40 C53 1.397(3) . ?
C40 C120 1.501(4) . ?
C41 H41 0.9500 . ?
C41 C94 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C90 1.363(4) . ?
C43 C143 1.492(4) . ?
C44 H44 0.9500 . ?
C44 C135 1.394(4) . ?
C45 C95 1.490(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C88 1.392(4) . ?
C48 H48 0.9500 . ?
C48 C86 1.398(4) . ?
C49 H49 0.9500 . ?
C49 C80 1.397(4) . ?
C50 C123 1.396(4) . ?
C50 C140 1.402(4) . ?
C50 B2 1.640(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C69 1.394(4) . ?
C52 C128 1.393(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C97 1.395(4) . ?
C55 C85 1.403(4) . ?
C55 C110 1.404(4) . ?
C55 B4 1.649(4) . ?
C56 H56 0.9500 . ?
C56 C58 1.361(4) . ?
C57 C59 1.393(4) . ?
C57 C103 1.404(4) . ?
C57 B2 1.651(4) . ?
C58 C98 1.487(4) . ?
C59 H59 0.9500 . ?
C59 C122 1.407(4) . ?
C60 C66 1.394(4) . ?
C60 C121 1.408(4) . ?
C60 B4 1.651(4) . ?
C61 C93 1.402(4) . ?
C61 C105 1.410(4) . ?
C61 B4 1.648(4) . ?
C62 H62 0.9500 . ?
C62 C137 1.393(4) . ?
C63 H63 0.9500 . ?
C63 C84 1.366(4) . ?
C64 C67 1.403(4) . ?
C64 C78 1.409(3) . ?
C64 B2 1.647(4) . ?
C65 H65 0.9500 . ?
C65 C115 1.395(4) . ?
C66 H66 0.9500 . ?
C66 C109 1.395(4) . ?
C67 H67 0.9500 . ?
C67 C118 1.400(4) . ?
C68 H68 0.9500 . ?
C68 C113 1.389(4) . ?
C69 B3 1.645(4) . ?
C69 C153 1.399(4) . ?
C70 H70 0.9500 . ?
C70 C78 1.383(4) . ?
C70 C108 1.386(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C100 1.385(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C119 1.409(4) . ?
C74 C149 1.397(4) . ?
C74 B4 1.642(4) . ?
C75 C99 1.361(4) . ?
C75 C136 1.495(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C117 1.393(4) . ?
C80 H80 0.9500 . ?
C80 C127 1.373(5) . ?
C81 H81 0.9500 . ?
C81 C125 1.392(4) . ?
C82 H82 0.9500 . ?
C82 C111 1.398(4) . ?
C83 H83 0.9500 . ?
C83 C86 1.382(4) . ?
C83 C89 1.382(4) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C87 1.396(4) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C114 1.372(5) . ?
C88 H88 0.9500 . ?
C88 C100 1.368(4) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C92 H92 0.9500 . ?
C92 C116 1.389(4) . ?
C93 H93 0.9500 . ?
C93 C139 1.385(4) . ?
C94 H94 0.9500 . ?
C94 C112 1.373(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C145 1.379(5) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 0.9500 . ?
C103 C129 1.391(4) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H105 0.9500 . ?
C105 C133 1.385(4) . ?
C106 H106 0.9500 . ?
C106 C144 1.393(4) . ?
C107 H107 0.9500 . ?
C107 C110 1.392(4) . ?
C107 C114 1.369(4) . ?
C108 H108 0.9500 . ?
C108 C118 1.375(4) . ?
C109 H109 0.9500 . ?
C109 C130 1.372(5) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C132 1.382(5) . ?
C112 H112 0.9500 . ?
C112 C137 1.381(4) . ?
C113 H113 0.9500 . ?
C113 C141 1.380(5) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C115 C127 1.379(5) . ?
C116 H116 0.9500 . ?
C116 C132 1.367(5) . ?
C117 H117 0.9500 . ?
C117 C145 1.385(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C119 C155 1.396(4) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H121 0.9500 . ?
C121 C148 1.390(4) . ?
C122 H122 0.9500 . ?
C122 C124 1.368(5) . ?
C123 H123 0.9500 . ?
C123 C147 1.389(4) . ?
C124 H124 0.9500 . ?
C124 C129 1.374(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.382(5) . ?
C126 H126 0.9500 . ?
C126 C135 1.375(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C128 C154 1.370(5) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C130 C148 1.379(5) . ?
C131 H131 0.9500 . ?
C131 C133 1.384(5) . ?
C131 C139 1.372(5) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H135 0.9500 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C137 H137 0.9500 . ?
C138 N40 1.126(5) . ?
C138 C161 1.452(6) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C140 C151 1.385(5) . ?
C141 H141 0.9500 . ?
C141 C144 1.374(5) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C146 C147 1.372(5) . ?
C146 C151 1.367(5) . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C158 1.393(5) . ?
C150 H150 1.0000 . ?
C151 H151 0.9500 . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H153 0.9500 . ?
C153 C159 1.398(5) . ?
N37 C162 1.097(5) . ?
C154 H154 0.9500 . ?
C154 C159 1.380(5) . ?
N38 C160 1.160(13) . ?
C155 H155 0.9500 . ?
C155 C156 1.378(5) . ?
C156 H156 0.9500 . ?
C156 C158 1.374(5) . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
C160 C168 1.482(12) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 C165 1.464(7) . ?
C163 C164 1.376(7) . ?
C163 N39 1.136(6) . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
N38A C1 1.169(15) . ?
C1 C2 1.493(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N21 175.14(7) . . ?
N25 Fe1 N21 91.07(7) . . ?
N25 Fe1 N3 86.22(7) . . ?
N25 Fe1 N19 97.50(7) . . ?
N25 Fe1 N1 157.89(7) . . ?
N25 Fe1 N28 97.68(7) . . ?
N19 Fe1 N21 73.32(7) . . ?
N19 Fe1 N3 111.02(7) . . ?
N19 Fe1 N1 85.45(7) . . ?
N1 Fe1 N21 110.67(7) . . ?
N1 Fe1 N3 72.37(7) . . ?
N28 Fe1 N21 84.72(7) . . ?
N28 Fe1 N3 91.63(7) . . ?
N28 Fe1 N19 153.44(8) . . ?
N28 Fe1 N1 88.62(7) . . ?
N34 Fe2 N4 93.07(7) . . ?
N34 Fe2 N25 101.89(7) . . ?
N34 Fe2 N7 156.30(7) . . ?
N34 Fe2 N9 86.61(7) . . ?
N34 Fe2 N6 92.87(7) . . ?
N25 Fe2 N4 84.75(7) . . ?
N25 Fe2 N7 88.49(7) . . ?
N25 Fe2 N9 91.09(7) . . ?
N25 Fe2 N6 153.67(7) . . ?
N7 Fe2 N4 109.20(7) . . ?
N7 Fe2 N9 71.79(7) . . ?
N9 Fe2 N4 175.68(7) . . ?
N6 Fe2 N4 72.68(7) . . ?
N6 Fe2 N7 86.39(8) . . ?
N6 Fe2 N9 111.64(7) . . ?
N34 Fe3 N15 92.82(7) . . ?
N34 Fe3 N13 93.88(7) . . ?
N34 Fe3 N10 86.97(7) . . ?
N34 Fe3 N31 98.18(7) . . ?
N34 Fe3 N12 157.14(8) . . ?
N13 Fe3 N15 72.48(7) . . ?
N13 Fe3 N10 115.19(7) . . ?
N10 Fe3 N15 172.33(7) . . ?
N31 Fe3 N15 86.12(7) . . ?
N31 Fe3 N13 155.92(7) . . ?
N31 Fe3 N10 86.32(7) . . ?
N31 Fe3 N12 90.83(7) . . ?
N12 Fe3 N15 108.79(7) . . ?
N12 Fe3 N13 85.91(7) . . ?
N12 Fe3 N10 72.62(7) . . ?
N16 Fe4 N22 173.88(7) . . ?
N31 Fe4 N16 87.14(7) . . ?
N31 Fe4 N22 93.15(7) . . ?
N31 Fe4 N18 155.61(7) . . ?
N31 Fe4 N24 85.32(7) . . ?
N18 Fe4 N16 72.63(7) . . ?
N18 Fe4 N22 108.42(7) . . ?
N28 Fe4 N16 87.41(7) . . ?
N28 Fe4 N22 86.57(7) . . ?
N28 Fe4 N31 102.84(7) . . ?
N28 Fe4 N18 90.00(8) . . ?
N28 Fe4 N24 158.09(7) . . ?
N24 Fe4 N16 113.54(7) . . ?
N24 Fe4 N22 72.57(7) . . ?
N24 Fe4 N18 90.33(8) . . ?
Fe3 N34 Fe2 119.88(8) . . ?
N35 N34 Fe2 121.66(16) . . ?
N35 N34 Fe3 118.44(16) . . ?
N22 N21 Fe1 121.04(13) . . ?
C6 N21 Fe1 115.57(14) . . ?
C6 N21 N22 119.93(18) . . ?
N15 N16 Fe4 122.36(13) . . ?
C5 N16 Fe4 117.43(15) . . ?
C5 N16 N15 120.00(18) . . ?
N16 N15 Fe3 119.80(13) . . ?
C0AA N15 Fe3 117.83(15) . . ?
C0AA N15 N16 119.37(19) . . ?
N14 N13 Fe3 115.60(14) . . ?
C13 N13 Fe3 134.68(16) . . ?
C13 N13 N14 105.20(18) . . ?
N3 N4 Fe2 121.68(13) . . ?
C8 N4 Fe2 116.85(15) . . ?
C8 N4 N3 119.75(19) . . ?
N4 N3 Fe1 121.10(14) . . ?
C14 N3 Fe1 118.37(15) . . ?
C14 N3 N4 119.65(19) . . ?
Fe1 N25 Fe2 120.59(7) . . ?
N26 N25 Fe1 121.25(16) . . ?
N26 N25 Fe2 117.89(15) . . ?
N19 N20 C6 117.39(17) . . ?
N19 N20 C18 111.02(18) . . ?
C18 N20 C6 130.9(2) . . ?
N8 N7 Fe2 116.59(14) . . ?
C19 N7 Fe2 135.75(18) . . ?
C19 N7 N8 105.95(19) . . ?
N18 N17 C5 116.99(18) . . ?
C24 N17 N18 111.24(19) . . ?
C24 N17 C5 131.7(2) . . ?
N20 N19 Fe1 115.37(13) . . ?
C4 N19 Fe1 136.57(16) . . ?
C4 N19 N20 105.51(18) . . ?
N10 N9 Fe2 121.24(14) . . ?
C10 N9 Fe2 118.32(15) . . ?
C10 N9 N10 119.83(19) . . ?
N7 N8 C10 117.04(18) . . ?
N7 N8 C43 110.57(19) . . ?
C43 N8 C10 132.4(2) . . ?
N21 N22 Fe4 120.90(13) . . ?
C34 N22 Fe4 118.47(14) . . ?
C34 N22 N21 119.72(18) . . ?
N12 N11 C29 117.42(18) . . ?
C45 N11 N12 110.42(18) . . ?
C45 N11 C29 132.2(2) . . ?
N13 N14 C0AA 117.25(18) . . ?
N13 N14 C58 111.27(19) . . ?
C58 N14 C0AA 130.8(2) . . ?
N9 N10 Fe3 119.88(14) . . ?
C29 N10 Fe3 118.14(15) . . ?
C29 N10 N9 119.88(19) . . ?
N6 N5 C8 117.56(19) . . ?
N6 N5 C75 110.5(2) . . ?
C75 N5 C8 131.0(2) . . ?
Fe3 N31 Fe4 118.45(8) . . ?
N32 N31 Fe3 118.67(16) . . ?
N32 N31 Fe4 119.90(16) . . ?
N2 N1 Fe1 116.91(14) . . ?
C40 N1 Fe1 135.90(16) . . ?
C40 N1 N2 106.05(19) . . ?
N24 N23 C32 110.76(18) . . ?
N24 N23 C34 117.22(18) . . ?
C32 N23 C34 131.8(2) . . ?
N11 N12 Fe3 116.51(14) . . ?
C16 N12 Fe3 137.81(17) . . ?
C16 N12 N11 105.66(19) . . ?
N5 N6 Fe2 116.50(14) . . ?
C17 N6 Fe2 136.61(17) . . ?
C17 N6 N5 105.6(2) . . ?
N27 N26 N25 179.2(3) . . ?
N1 N2 C14 116.90(18) . . ?
N1 N2 C26 110.48(19) . . ?
C26 N2 C14 132.5(2) . . ?
N17 N18 Fe4 111.77(14) . . ?
C36 N18 Fe4 133.03(16) . . ?
C36 N18 N17 105.0(2) . . ?
Fe4 N28 Fe1 118.78(9) . . ?
N29 N28 Fe1 116.24(15) . . ?
N29 N28 Fe4 124.80(15) . . ?
N23 N24 Fe4 116.48(14) . . ?
C21 N24 Fe4 137.56(17) . . ?
C21 N24 N23 105.65(19) . . ?
N33 N32 N31 179.6(3) . . ?
N30 N29 N28 178.4(3) . . ?
N19 C4 C11 110.3(2) . . ?
N19 C4 C51 121.6(2) . . ?
C11 C4 C51 128.1(2) . . ?
N16 C5 N17 114.14(19) . . ?
N16 C5 C28 122.4(2) . . ?
N17 C5 C28 123.5(2) . . ?
N36 N35 N34 179.0(3) . . ?
N21 C6 N20 114.37(19) . . ?
N21 C6 C31 122.5(2) . . ?
N20 C6 C31 123.1(2) . . ?
N15 C0AA N14 113.4(2) . . ?
N15 C0AA C30 123.1(2) . . ?
N14 C0AA C30 123.4(2) . . ?
N4 C8 N5 114.1(2) . . ?
N4 C8 C27 122.3(2) . . ?
C27 C8 N5 123.6(2) . . ?
C41 C9 B3 121.1(2) . . ?
C62 C9 C41 114.7(2) . . ?
C62 C9 B3 124.2(2) . . ?
N9 C10 N8 114.2(2) . . ?
N9 C10 C63 122.1(2) . . ?
C63 C10 N8 123.7(2) . . ?
C4 C11 H11 126.3 . . ?
C18 C11 C4 107.5(2) . . ?
C18 C11 H11 126.3 . . ?
C44 C12 B1 121.3(2) . . ?
C81 C12 C44 114.6(2) . . ?
C81 C12 B1 123.9(2) . . ?
N13 C13 C56 110.5(2) . . ?
N13 C13 C104 120.4(2) . . ?
C56 C13 C104 129.1(2) . . ?
N3 C14 N2 114.11(19) . . ?
N3 C14 C25 122.1(2) . . ?
N2 C14 C25 123.7(2) . . ?
C23 C15 C47 115.2(2) . . ?
C23 C15 B1 121.7(2) . . ?
C47 C15 B1 122.9(2) . . ?
N12 C16 C39 110.6(2) . . ?
N12 C16 C96 120.9(2) . . ?
C39 C16 C96 128.5(2) . . ?
C157 O2 H2 109.5 . . ?
N6 C17 C99 110.8(2) . . ?
N6 C17 C101 120.1(2) . . ?
C99 C17 C101 129.0(2) . . ?
N20 C18 C77 124.5(2) . . ?
C11 C18 N20 105.7(2) . . ?
C11 C18 C77 129.8(2) . . ?
N7 C19 C90 110.3(2) . . ?
N7 C19 C102 120.5(2) . . ?
C90 C19 C102 129.2(2) . . ?
C49 C20 B1 122.6(2) . . ?
C65 C20 C49 115.2(2) . . ?
C65 C20 B1 121.7(2) . . ?
N24 C21 C71 110.5(2) . . ?
N24 C21 C152 120.5(2) . . ?
C71 C21 C152 129.0(2) . . ?
C68 C22 C106 114.9(3) . . ?
C68 C22 B2 125.4(3) . . ?
C106 C22 B2 119.6(2) . . ?
C15 C23 H23 118.6 . . ?
C72 C23 C15 122.8(3) . . ?
C72 C23 H23 118.6 . . ?
N17 C24 C142 125.1(2) . . ?
C46 C24 N17 105.8(2) . . ?
C46 C24 C142 128.9(2) . . ?
C14 C25 H25 121.0 . . ?
C27 C25 C14 118.0(2) . . ?
C27 C25 H25 121.0 . . ?
N2 C26 C76 125.0(2) . . ?
C53 C26 N2 105.7(2) . . ?
C53 C26 C76 129.2(2) . . ?
C8 C27 H27 121.1 . . ?
C25 C27 C8 117.8(2) . . ?
C25 C27 H27 121.1 . . ?
C5 C28 H28 121.0 . . ?
C30 C28 C5 117.9(2) . . ?
C30 C28 H28 121.0 . . ?
N10 C29 N11 114.1(2) . . ?
N10 C29 C84 122.2(2) . . ?
C84 C29 N11 123.6(2) . . ?
C0AA C30 H30 121.4 . . ?
C28 C30 C0AA 117.2(2) . . ?
C28 C30 H30 121.4 . . ?
C6 C31 H31 121.3 . . ?
C42 C31 C6 117.5(2) . . ?
C42 C31 H31 121.3 . . ?
N23 C32 C73 125.2(2) . . ?
C71 C32 N23 105.3(2) . . ?
C71 C32 C73 129.2(2) . . ?
C37 C33 B3 120.4(2) . . ?
C48 C33 C37 114.5(2) . . ?
C48 C33 B3 125.1(2) . . ?
N22 C34 N23 114.00(19) . . ?
N22 C34 C42 122.1(2) . . ?
N23 C34 C42 123.8(2) . . ?
C82 C35 C92 115.0(2) . . ?
C82 C35 B1 121.4(2) . . ?
C92 C35 B1 123.3(2) . . ?
N18 C36 C46 110.7(2) . . ?
N18 C36 C134 121.0(2) . . ?
C46 C36 C134 128.3(2) . . ?
C33 C37 H37 118.5 . . ?
C89 C37 C33 123.0(2) . . ?
C89 C37 H37 118.5 . . ?
C54 C38 C79 114.9(2) . . ?
C54 C38 B3 124.2(2) . . ?
C79 C38 B3 120.9(2) . . ?
C16 C39 H39 126.3 . . ?
C45 C39 C16 107.4(2) . . ?
C45 C39 H39 126.3 . . ?
N1 C40 C53 110.5(2) . . ?
N1 C40 C120 119.9(2) . . ?
C53 C40 C120 129.5(2) . . ?
C9 C41 H41 118.4 . . ?
C94 C41 C9 123.3(2) . . ?
C94 C41 H41 118.4 . . ?
C31 C42 C34 117.9(2) . . ?
C31 C42 H42 121.1 . . ?
C34 C42 H42 121.1 . . ?
N8 C43 C143 125.3(2) . . ?
C90 C43 N8 105.4(2) . . ?
C90 C43 C143 129.2(2) . . ?
C12 C44 H44 118.6 . . ?
C135 C44 C12 122.9(3) . . ?
C135 C44 H44 118.6 . . ?
N11 C45 C95 125.0(2) . . ?
C39 C45 N11 105.9(2) . . ?
C39 C45 C95 129.2(2) . . ?
C24 C46 C36 107.3(2) . . ?
C24 C46 H46 126.4 . . ?
C36 C46 H46 126.4 . . ?
C15 C47 H47 118.9 . . ?
C88 C47 C15 122.2(3) . . ?
C88 C47 H47 118.9 . . ?
C33 C48 H48 118.2 . . ?
C86 C48 C33 123.5(2) . . ?
C86 C48 H48 118.2 . . ?
C20 C49 H49 118.7 . . ?
C80 C49 C20 122.5(3) . . ?
C80 C49 H49 118.7 . . ?
C123 C50 C140 113.6(3) . . ?
C123 C50 B2 125.2(2) . . ?
C140 C50 B2 121.2(2) . . ?
C4 C51 H51A 109.5 . . ?
C4 C51 H51B 109.5 . . ?
C4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C69 C52 H52 118.4 . . ?
C128 C52 H52 118.4 . . ?
C128 C52 C69 123.3(3) . . ?
C26 C53 C40 107.2(2) . . ?
C26 C53 H53 126.4 . . ?
C40 C53 H53 126.4 . . ?
C38 C54 H54 118.6 . . ?
C97 C54 C38 122.8(3) . . ?
C97 C54 H54 118.6 . . ?
C85 C55 C110 113.7(3) . . ?
C85 C55 B4 124.6(2) . . ?
C110 C55 B4 121.7(2) . . ?
C13 C56 H56 126.3 . . ?
C58 C56 C13 107.4(2) . . ?
C58 C56 H56 126.3 . . ?
C59 C57 C103 115.1(2) . . ?
C59 C57 B2 125.7(2) . . ?
C103 C57 B2 119.2(2) . . ?
N14 C58 C98 124.3(2) . . ?
C56 C58 N14 105.6(2) . . ?
C56 C58 C98 130.1(2) . . ?
C57 C59 H59 119.0 . . ?
C57 C59 C122 122.0(3) . . ?
C122 C59 H59 119.0 . . ?
C66 C60 C121 114.0(3) . . ?
C66 C60 B4 123.7(2) . . ?
C121 C60 B4 122.2(2) . . ?
C93 C61 C105 114.4(3) . . ?
C93 C61 B4 124.7(3) . . ?
C105 C61 B4 120.9(3) . . ?
C9 C62 H62 118.6 . . ?
C137 C62 C9 122.8(3) . . ?
C137 C62 H62 118.6 . . ?
C10 C63 H63 120.9 . . ?
C84 C63 C10 118.1(2) . . ?
C84 C63 H63 120.9 . . ?
C67 C64 C78 114.6(2) . . ?
C67 C64 B2 125.7(2) . . ?
C78 C64 B2 119.6(2) . . ?
C20 C65 H65 118.8 . . ?
C115 C65 C20 122.4(3) . . ?
C115 C65 H65 118.8 . . ?
C60 C66 H66 118.4 . . ?
C60 C66 C109 123.2(3) . . ?
C109 C66 H66 118.4 . . ?
C64 C67 H67 118.6 . . ?
C118 C67 C64 122.7(2) . . ?
C118 C67 H67 118.6 . . ?
C22 C68 H68 118.6 . . ?
C113 C68 C22 122.9(3) . . ?
C113 C68 H68 118.6 . . ?
C52 C69 B3 121.5(2) . . ?
C52 C69 C153 114.7(3) . . ?
C153 C69 B3 123.8(2) . . ?
C78 C70 H70 119.7 . . ?
C78 C70 C108 120.7(2) . . ?
C108 C70 H70 119.7 . . ?
C21 C71 H71 126.1 . . ?
C32 C71 C21 107.7(2) . . ?
C32 C71 H71 126.1 . . ?
C23 C72 H72 120.0 . . ?
C100 C72 C23 120.1(3) . . ?
C100 C72 H72 120.0 . . ?
C32 C73 H73A 109.5 . . ?
C32 C73 H73B 109.5 . . ?
C32 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C119 C74 B4 120.5(3) . . ?
C149 C74 C119 115.1(3) . . ?
C149 C74 B4 124.3(3) . . ?
N5 C75 C136 124.7(3) . . ?
C99 C75 N5 105.9(2) . . ?
C99 C75 C136 129.2(3) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C18 C77 H77A 109.5 . . ?
C18 C77 H77B 109.5 . . ?
C18 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C64 C78 H78 118.5 . . ?
C70 C78 C64 123.0(2) . . ?
C70 C78 H78 118.5 . . ?
C38 C79 H79 118.6 . . ?
C117 C79 C38 122.9(3) . . ?
C117 C79 H79 118.6 . . ?
C49 C80 H80 119.9 . . ?
C127 C80 C49 120.2(3) . . ?
C127 C80 H80 119.9 . . ?
C12 C81 H81 118.5 . . ?
C125 C81 C12 123.1(3) . . ?
C125 C81 H81 118.5 . . ?
C35 C82 H82 118.9 . . ?
C111 C82 C35 122.1(3) . . ?
C111 C82 H82 118.9 . . ?
C86 C83 H83 120.3 . . ?
C86 C83 C89 119.4(2) . . ?
C89 C83 H83 120.3 . . ?
C29 C84 H84 121.2 . . ?
C63 C84 C29 117.7(2) . . ?
C63 C84 H84 121.2 . . ?
C55 C85 H85 118.8 . . ?
C87 C85 C55 122.5(3) . . ?
C87 C85 H85 118.8 . . ?
C48 C86 H86 120.3 . . ?
C83 C86 C48 119.3(2) . . ?
C83 C86 H86 120.3 . . ?
C85 C87 H87 119.5 . . ?
C114 C87 C85 121.1(3) . . ?
C114 C87 H87 119.5 . . ?
C47 C88 H88 119.5 . . ?
C100 C88 C47 121.0(3) . . ?
C100 C88 H88 119.5 . . ?
C37 C89 H89 119.9 . . ?
C83 C89 C37 120.2(3) . . ?
C83 C89 H89 119.9 . . ?
C19 C90 H90 126.1 . . ?
C43 C90 C19 107.7(2) . . ?
C43 C90 H90 126.1 . . ?
C35 C92 H92 118.6 . . ?
C116 C92 C35 122.9(3) . . ?
C116 C92 H92 118.6 . . ?
C61 C93 H93 118.5 . . ?
C139 C93 C61 122.9(3) . . ?
C139 C93 H93 118.5 . . ?
C41 C94 H94 120.1 . . ?
C112 C94 C41 119.9(3) . . ?
C112 C94 H94 120.1 . . ?
C45 C95 H95A 109.5 . . ?
C45 C95 H95B 109.5 . . ?
C45 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C16 C96 H96A 109.5 . . ?
C16 C96 H96B 109.5 . . ?
C16 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C54 C97 H97 119.9 . . ?
C145 C97 C54 120.2(3) . . ?
C145 C97 H97 119.9 . . ?
C58 C98 H98A 109.5 . . ?
C58 C98 H98B 109.5 . . ?
C58 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C17 C99 H99 126.4 . . ?
C75 C99 C17 107.2(2) . . ?
C75 C99 H99 126.4 . . ?
C72 C100 H100 120.6 . . ?
C88 C100 C72 118.8(3) . . ?
C88 C100 H100 120.6 . . ?
C17 C101 H10A 109.5 . . ?
C17 C101 H10B 109.5 . . ?
C17 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C19 C102 H10D 109.5 . . ?
C19 C102 H10E 109.5 . . ?
C19 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C57 C103 H103 118.4 . . ?
C129 C103 C57 123.2(3) . . ?
C129 C103 H103 118.4 . . ?
C13 C104 H10G 109.5 . . ?
C13 C104 H10H 109.5 . . ?
C13 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C61 C105 H105 118.5 . . ?
C133 C105 C61 123.0(3) . . ?
C133 C105 H105 118.5 . . ?
C22 C106 H106 118.6 . . ?
C144 C106 C22 122.8(3) . . ?
C144 C106 H106 118.6 . . ?
C110 C107 H107 120.2 . . ?
C114 C107 H107 120.2 . . ?
C114 C107 C110 119.6(3) . . ?
C70 C108 H108 120.8 . . ?
C118 C108 C70 118.5(3) . . ?
C118 C108 H108 120.8 . . ?
C66 C109 H109 119.7 . . ?
C130 C109 C66 120.5(3) . . ?
C130 C109 H109 119.7 . . ?
C55 C110 H110 117.9 . . ?
C107 C110 C55 124.1(3) . . ?
C107 C110 H110 117.9 . . ?
C82 C111 H111 119.8 . . ?
C132 C111 C82 120.4(3) . . ?
C132 C111 H111 119.8 . . ?
C94 C112 H112 120.5 . . ?
C94 C112 C137 118.9(3) . . ?
C137 C112 H112 120.5 . . ?
C68 C113 H113 119.8 . . ?
C141 C113 C68 120.3(3) . . ?
C141 C113 H113 119.8 . . ?
C87 C114 H114 120.6 . . ?
C107 C114 C87 118.9(3) . . ?
C107 C114 H114 120.6 . . ?
C65 C115 H115 119.8 . . ?
C127 C115 C65 120.4(3) . . ?
C127 C115 H115 119.8 . . ?
C92 C116 H116 119.8 . . ?
C132 C116 C92 120.4(3) . . ?
C132 C116 H116 119.8 . . ?
C79 C117 H117 120.0 . . ?
C145 C117 C79 120.0(3) . . ?
C145 C117 H117 120.0 . . ?
C67 C118 H118 119.7 . . ?
C108 C118 C67 120.5(3) . . ?
C108 C118 H118 119.7 . . ?
C74 C119 H119 118.7 . . ?
C155 C119 C74 122.5(3) . . ?
C155 C119 H119 118.7 . . ?
C40 C120 H12A 109.5 . . ?
C40 C120 H12B 109.5 . . ?
C40 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C60 C121 H121 118.3 . . ?
C148 C121 C60 123.4(3) . . ?
C148 C121 H121 118.3 . . ?
C59 C122 H122 119.8 . . ?
C124 C122 C59 120.4(3) . . ?
C124 C122 H122 119.8 . . ?
C50 C123 H123 118.4 . . ?
C147 C123 C50 123.2(3) . . ?
C147 C123 H123 118.4 . . ?
C122 C124 H124 120.2 . . ?
C122 C124 C129 119.6(3) . . ?
C129 C124 H124 120.2 . . ?
C81 C125 H125 119.9 . . ?
C126 C125 C81 120.1(3) . . ?
C126 C125 H125 119.9 . . ?
C125 C126 H126 120.5 . . ?
C135 C126 C125 119.0(3) . . ?
C135 C126 H126 120.5 . . ?
C80 C127 C115 119.3(3) . . ?
C80 C127 H127 120.4 . . ?
C115 C127 H127 120.4 . . ?
C52 C128 H128 119.9 . . ?
C154 C128 C52 120.2(3) . . ?
C154 C128 H128 119.9 . . ?
C103 C129 H129 120.2 . . ?
C124 C129 C103 119.6(3) . . ?
C124 C129 H129 120.2 . . ?
C109 C130 H130 120.7 . . ?
C109 C130 C148 118.7(3) . . ?
C148 C130 H130 120.7 . . ?
C133 C131 H131 120.6 . . ?
C139 C131 H131 120.6 . . ?
C139 C131 C133 118.8(3) . . ?
C111 C132 H132 120.4 . . ?
C116 C132 C111 119.1(3) . . ?
C116 C132 H132 120.4 . . ?
C105 C133 H133 119.9 . . ?
C131 C133 C105 120.1(3) . . ?
C131 C133 H133 119.9 . . ?
C36 C134 H13A 109.5 . . ?
C36 C134 H13B 109.5 . . ?
C36 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C44 C135 H135 119.8 . . ?
C126 C135 C44 120.3(3) . . ?
C126 C135 H135 119.8 . . ?
C75 C136 H13D 109.5 . . ?
C75 C136 H13E 109.5 . . ?
C75 C136 H13F 109.5 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C62 C137 H137 119.8 . . ?
C112 C137 C62 120.5(3) . . ?
C112 C137 H137 119.8 . . ?
N40 C138 C161 179.1(5) . . ?
C93 C139 H139 119.6 . . ?
C131 C139 C93 120.8(3) . . ?
C131 C139 H139 119.6 . . ?
C50 C140 H140 118.1 . . ?
C151 C140 C50 123.7(3) . . ?
C151 C140 H140 118.1 . . ?
C113 C141 H141 120.5 . . ?
C144 C141 C113 119.0(3) . . ?
C144 C141 H141 120.5 . . ?
C24 C142 H14A 109.5 . . ?
C24 C142 H14B 109.5 . . ?
C24 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C43 C143 H14D 109.5 . . ?
C43 C143 H14E 109.5 . . ?
C43 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C15 B1 C12 112.0(2) . . ?
C15 B1 C20 103.40(19) . . ?
C15 B1 C35 112.8(2) . . ?
C20 B1 C12 112.1(2) . . ?
C20 B1 C35 112.8(2) . . ?
C35 B1 C12 104.05(19) . . ?
C106 C144 H144 119.9 . . ?
C141 C144 C106 120.2(3) . . ?
C141 C144 H144 119.9 . . ?
C97 C145 C117 119.1(3) . . ?
C97 C145 H145 120.4 . . ?
C117 C145 H145 120.4 . . ?
C147 C146 H146 120.7 . . ?
C151 C146 H146 120.7 . . ?
C151 C146 C147 118.6(3) . . ?
C22 B2 C57 111.7(2) . . ?
C22 B2 C64 104.3(2) . . ?
C50 B2 C22 112.7(2) . . ?
C50 B2 C57 106.3(2) . . ?
C50 B2 C64 111.3(2) . . ?
C64 B2 C57 110.5(2) . . ?
C123 C147 H147 119.7 . . ?
C146 C147 C123 120.6(3) . . ?
C146 C147 H147 119.7 . . ?
C121 C148 H148 119.9 . . ?
C130 C148 C121 120.1(3) . . ?
C130 C148 H148 119.9 . . ?
C74 C149 H149 118.7 . . ?
C158 C149 C74 122.7(3) . . ?
C158 C149 H149 118.7 . . ?
Cl3 C150 Cl1 110.1(2) . . ?
Cl3 C150 H150 108.6 . . ?
Cl2 C150 Cl3 111.4(2) . . ?
Cl2 C150 Cl1 109.38(19) . . ?
Cl2 C150 H150 108.6 . . ?
Cl1 C150 H150 108.6 . . ?
C9 B3 C33 110.9(2) . . ?
C9 B3 C38 108.3(2) . . ?
C38 B3 C33 110.2(2) . . ?
C69 B3 C9 110.1(2) . . ?
C69 B3 C33 107.2(2) . . ?
C69 B3 C38 110.2(2) . . ?
C140 C151 H151 119.9 . . ?
C146 C151 C140 120.3(3) . . ?
C146 C151 H151 119.9 . . ?
C21 C152 H15A 109.5 . . ?
C21 C152 H15B 109.5 . . ?
C21 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C69 C153 H153 118.6 . . ?
C159 C153 C69 122.7(3) . . ?
C159 C153 H153 118.6 . . ?
C128 C154 H154 120.5 . . ?
C128 C154 C159 119.0(3) . . ?
C159 C154 H154 120.5 . . ?
C119 C155 H155 120.0 . . ?
C156 C155 C119 120.1(3) . . ?
C156 C155 H155 120.0 . . ?
C155 C156 H156 120.4 . . ?
C158 C156 C155 119.2(3) . . ?
C158 C156 H156 120.4 . . ?
O2 C157 H15D 109.5 . . ?
O2 C157 H15E 109.5 . . ?
O2 C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C55 B4 C60 108.5(2) . . ?
C61 B4 C55 108.1(2) . . ?
C61 B4 C60 111.6(2) . . ?
C74 B4 C55 110.7(2) . . ?
C74 B4 C60 108.6(2) . . ?
C74 B4 C61 109.4(2) . . ?
C149 C158 H158 119.8 . . ?
C156 C158 C149 120.4(3) . . ?
C156 C158 H158 119.8 . . ?
C153 C159 H159 120.0 . . ?
C154 C159 C153 120.0(3) . . ?
C154 C159 H159 120.0 . . ?
N38 C160 C168 171(3) . . ?
C138 C161 H16A 109.5 . . ?
C138 C161 H16B 109.5 . . ?
C138 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N37 C162 C165 177.4(7) . . ?
N39 C163 C164 179.0(7) . . ?
C163 C164 H16J 109.5 . . ?
C163 C164 H16K 109.5 . . ?
C163 C164 H16L 109.5 . . ?
H16J C164 H16K 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C162 C165 H16D 109.5 . . ?
C162 C165 H16E 109.5 . . ?
C162 C165 H16F 109.5 . . ?
H16D C165 H16E 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C160 C168 H16G 109.5 . . ?
C160 C168 H16H 109.5 . . ?
C160 C168 H16I 109.5 . . ?
H16G C168 H16H 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?
N38A C1 C2 171(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 N21 N22 Fe4 -10.4(2) . . . . ?
Fe1 N21 N22 C34 158.55(16) . . . . ?
Fe1 N21 C6 N20 22.4(2) . . . . ?
Fe1 N21 C6 C31 -154.04(19) . . . . ?
Fe1 N3 C14 N2 11.9(2) . . . . ?
Fe1 N3 C14 C25 -164.73(17) . . . . ?
Fe1 N19 C4 C11 158.43(19) . . . . ?
Fe1 N19 C4 C51 -20.9(4) . . . . ?
Fe1 N1 N2 C14 8.2(2) . . . . ?
Fe1 N1 N2 C26 -169.20(15) . . . . ?
Fe1 N1 C40 C53 166.72(18) . . . . ?
Fe1 N1 C40 C120 -11.3(4) . . . . ?
Fe2 N4 N3 Fe1 4.2(2) . . . . ?
Fe2 N4 N3 C14 -164.87(15) . . . . ?
Fe2 N4 C8 N5 -17.7(2) . . . . ?
Fe2 N4 C8 C27 160.00(19) . . . . ?
Fe2 N7 N8 C10 14.5(3) . . . . ?
Fe2 N7 N8 C43 -166.26(17) . . . . ?
Fe2 N7 C19 C90 163.2(2) . . . . ?
Fe2 N7 C19 C102 -16.0(4) . . . . ?
Fe2 N9 N10 Fe3 -6.5(2) . . . . ?
Fe2 N9 N10 C29 -169.68(16) . . . . ?
Fe2 N9 C10 N8 -6.5(3) . . . . ?
Fe2 N9 C10 C63 173.9(2) . . . . ?
Fe2 N6 C17 C99 -165.6(2) . . . . ?
Fe2 N6 C17 C101 11.3(4) . . . . ?
Fe3 N15 C0AA N14 18.5(3) . . . . ?
Fe3 N15 C0AA C30 -160.30(19) . . . . ?
Fe3 N13 N14 C0AA 14.0(3) . . . . ?
Fe3 N13 N14 C58 -157.44(17) . . . . ?
Fe3 N13 C13 C56 152.37(19) . . . . ?
Fe3 N13 C13 C104 -26.4(4) . . . . ?
Fe3 N10 C29 N11 12.3(3) . . . . ?
Fe3 N10 C29 C84 -167.4(2) . . . . ?
Fe3 N12 C16 C39 178.80(19) . . . . ?
Fe3 N12 C16 C96 -1.5(4) . . . . ?
Fe4 N16 N15 Fe3 -14.0(2) . . . . ?
Fe4 N16 N15 C0AA -173.97(16) . . . . ?
Fe4 N16 C5 N17 -6.4(2) . . . . ?
Fe4 N16 C5 C28 174.70(18) . . . . ?
Fe4 N22 C34 N23 -13.0(3) . . . . ?
Fe4 N22 C34 C42 163.11(18) . . . . ?
Fe4 N18 C36 C46 139.5(2) . . . . ?
Fe4 N18 C36 C134 -39.6(4) . . . . ?
Fe4 N24 C21 C71 174.64(19) . . . . ?
Fe4 N24 C21 C152 -6.4(4) . . . . ?
N21 N22 C34 N23 177.76(19) . . . . ?
N21 N22 C34 C42 -6.1(3) . . . . ?
N21 C6 C31 C42 -5.1(4) . . . . ?
N16 N15 C0AA N14 178.83(18) . . . . ?
N16 N15 C0AA C30 0.1(3) . . . . ?
N16 C5 C28 C30 -1.0(4) . . . . ?
N15 N16 C5 N17 178.69(18) . . . . ?
N15 N16 C5 C28 -0.2(3) . . . . ?
N15 C0AA C30 C28 -1.3(4) . . . . ?
N13 N14 C0AA N15 -21.2(3) . . . . ?
N13 N14 C0AA C30 157.5(2) . . . . ?
N13 N14 C58 C56 -2.1(3) . . . . ?
N13 N14 C58 C98 174.7(3) . . . . ?
N13 C13 C56 C58 0.3(3) . . . . ?
N4 N3 C14 N2 -178.74(17) . . . . ?
N4 N3 C14 C25 4.6(3) . . . . ?
N4 C8 C27 C25 6.4(4) . . . . ?
N3 N4 C8 N5 176.97(18) . . . . ?
N3 N4 C8 C27 -5.3(3) . . . . ?
N3 C14 C25 C27 -3.4(4) . . . . ?
N20 N19 C4 C11 -1.6(3) . . . . ?
N20 N19 C4 C51 179.0(2) . . . . ?
N20 C6 C31 C42 178.8(2) . . . . ?
N7 N8 C10 N9 -5.1(3) . . . . ?
N7 N8 C10 C63 174.5(2) . . . . ?
N7 N8 C43 C90 -1.2(3) . . . . ?
N7 N8 C43 C143 176.2(3) . . . . ?
N7 C19 C90 C43 -0.1(3) . . . . ?
N17 N18 C36 C46 -1.3(3) . . . . ?
N17 N18 C36 C134 179.6(2) . . . . ?
N17 C5 C28 C30 -179.8(2) . . . . ?
N17 C24 C46 C36 1.0(3) . . . . ?
N19 N20 C6 N21 -20.7(3) . . . . ?
N19 N20 C6 C31 155.8(2) . . . . ?
N19 N20 C18 C11 -1.5(3) . . . . ?
N19 N20 C18 C77 177.5(2) . . . . ?
N19 C4 C11 C18 0.7(3) . . . . ?
N9 N10 C29 N11 175.76(19) . . . . ?
N9 N10 C29 C84 -3.9(4) . . . . ?
N9 C10 C63 C84 -3.9(4) . . . . ?
N8 N7 C19 C90 -0.7(3) . . . . ?
N8 N7 C19 C102 -179.9(2) . . . . ?
N8 C10 C63 C84 176.5(3) . . . . ?
N8 C43 C90 C19 0.8(3) . . . . ?
N22 N21 C6 N20 -178.36(19) . . . . ?
N22 N21 C6 C31 5.2(3) . . . . ?
N22 C34 C42 C31 6.0(4) . . . . ?
N11 N12 C16 C39 0.0(3) . . . . ?
N11 N12 C16 C96 179.8(2) . . . . ?
N11 C29 C84 C63 -177.1(3) . . . . ?
N14 N13 C13 C56 -1.6(3) . . . . ?
N14 N13 C13 C104 179.6(2) . . . . ?
N14 C0AA C30 C28 -179.9(2) . . . . ?
N10 N9 C10 N8 -177.72(19) . . . . ?
N10 N9 C10 C63 2.7(4) . . . . ?
N10 C29 C84 C63 2.6(4) . . . . ?
N5 N6 C17 C99 0.2(3) . . . . ?
N5 N6 C17 C101 177.1(2) . . . . ?
N5 C8 C27 C25 -176.1(2) . . . . ?
N5 C75 C99 C17 -1.5(3) . . . . ?
N1 N2 C14 N3 -13.0(3) . . . . ?
N1 N2 C14 C25 163.5(2) . . . . ?
N1 N2 C26 C53 -0.8(3) . . . . ?
N1 N2 C26 C76 175.7(2) . . . . ?
N1 C40 C53 C26 -0.4(3) . . . . ?
N23 N24 C21 C71 1.7(3) . . . . ?
N23 N24 C21 C152 -179.3(2) . . . . ?
N23 C32 C71 C21 0.3(3) . . . . ?
N23 C34 C42 C31 -178.3(2) . . . . ?
N12 N11 C29 N10 -7.6(3) . . . . ?
N12 N11 C29 C84 172.0(2) . . . . ?
N12 N11 C45 C39 0.9(3) . . . . ?
N12 N11 C45 C95 -178.0(2) . . . . ?
N12 C16 C39 C45 0.5(3) . . . . ?
N6 N5 C8 N4 13.2(3) . . . . ?
N6 N5 C8 C27 -164.5(2) . . . . ?
N6 N5 C75 C99 1.7(3) . . . . ?
N6 N5 C75 C136 -175.1(3) . . . . ?
N6 C17 C99 C75 0.8(3) . . . . ?
N2 N1 C40 C53 -0.1(3) . . . . ?
N2 N1 C40 C120 -178.0(2) . . . . ?
N2 C14 C25 C27 -179.7(2) . . . . ?
N2 C26 C53 C40 0.7(3) . . . . ?
N18 N17 C5 N16 -15.1(3) . . . . ?
N18 N17 C5 C28 163.8(2) . . . . ?
N18 N17 C24 C46 -1.9(3) . . . . ?
N18 N17 C24 C142 173.6(2) . . . . ?
N18 C36 C46 C24 0.2(3) . . . . ?
N24 N23 C32 C71 0.7(3) . . . . ?
N24 N23 C32 C73 -173.8(2) . . . . ?
N24 N23 C34 N22 9.3(3) . . . . ?
N24 N23 C34 C42 -166.8(2) . . . . ?
N24 C21 C71 C32 -1.3(3) . . . . ?
C4 C11 C18 N20 0.5(3) . . . . ?
C4 C11 C18 C77 -178.4(3) . . . . ?
C5 N16 N15 Fe3 160.69(16) . . . . ?
C5 N16 N15 C0AA 0.7(3) . . . . ?
C5 N17 N18 Fe4 28.5(2) . . . . ?
C5 N17 N18 C36 178.69(19) . . . . ?
C5 N17 C24 C46 -178.0(2) . . . . ?
C5 N17 C24 C142 -2.5(4) . . . . ?
C5 C28 C30 C0AA 1.7(4) . . . . ?
C6 N21 N22 Fe4 -168.46(16) . . . . ?
C6 N21 N22 C34 0.5(3) . . . . ?
C6 N20 N19 Fe1 8.5(2) . . . . ?
C6 N20 N19 C4 173.5(2) . . . . ?
C6 N20 C18 C11 -171.6(2) . . . . ?
C6 N20 C18 C77 7.4(4) . . . . ?
C6 C31 C42 C34 -0.4(4) . . . . ?
C0AA N14 C58 C56 -172.0(2) . . . . ?
C0AA N14 C58 C98 4.8(5) . . . . ?
C8 N4 N3 Fe1 168.82(16) . . . . ?
C8 N4 N3 C14 -0.3(3) . . . . ?
C8 N5 N6 Fe2 -2.2(3) . . . . ?
C8 N5 N6 C17 -171.4(2) . . . . ?
C8 N5 C75 C99 170.1(3) . . . . ?
C8 N5 C75 C136 -6.7(5) . . . . ?
C9 C41 C94 C112 1.3(4) . . . . ?
C9 C62 C137 C112 0.9(5) . . . . ?
C10 N9 N10 Fe3 164.46(17) . . . . ?
C10 N9 N10 C29 1.2(3) . . . . ?
C10 N8 C43 C90 177.8(3) . . . . ?
C10 N8 C43 C143 -4.8(5) . . . . ?
C10 C63 C84 C29 1.3(4) . . . . ?
C12 C44 C135 C126 1.1(4) . . . . ?
C12 C81 C125 C126 1.4(4) . . . . ?
C13 N13 N14 C0AA 173.7(2) . . . . ?
C13 N13 N14 C58 2.3(3) . . . . ?
C13 C56 C58 N14 1.1(3) . . . . ?
C13 C56 C58 C98 -175.5(3) . . . . ?
C14 N2 C26 C53 -177.6(2) . . . . ?
C14 N2 C26 C76 -1.1(4) . . . . ?
C14 C25 C27 C8 -2.0(4) . . . . ?
C15 C23 C72 C100 0.8(4) . . . . ?
C15 C47 C88 C100 0.1(4) . . . . ?
C16 C39 C45 N11 -0.9(3) . . . . ?
C16 C39 C45 C95 178.0(3) . . . . ?
C18 N20 N19 Fe1 -163.01(15) . . . . ?
C18 N20 N19 C4 1.9(3) . . . . ?
C18 N20 C6 N21 148.9(2) . . . . ?
C18 N20 C6 C31 -34.7(4) . . . . ?
C19 N7 N8 C10 -178.0(2) . . . . ?
C19 N7 N8 C43 1.2(3) . . . . ?
C20 C49 C80 C127 0.9(4) . . . . ?
C20 C65 C115 C127 0.7(4) . . . . ?
C22 C68 C113 C141 0.0(5) . . . . ?
C22 C106 C144 C141 0.9(5) . . . . ?
C23 C15 C47 C88 1.6(4) . . . . ?
C23 C15 B1 C12 -43.2(3) . . . . ?
C23 C15 B1 C20 77.6(3) . . . . ?
C23 C15 B1 C35 -160.2(2) . . . . ?
C23 C72 C100 C88 1.0(4) . . . . ?
C24 N17 N18 Fe4 -148.21(15) . . . . ?
C24 N17 N18 C36 1.9(2) . . . . ?
C24 N17 C5 N16 160.8(2) . . . . ?
C24 N17 C5 C28 -20.2(4) . . . . ?
C26 N2 C14 N3 163.7(2) . . . . ?
C26 N2 C14 C25 -19.8(4) . . . . ?
C29 N11 N12 Fe3 -0.6(3) . . . . ?
C29 N11 N12 C16 178.5(2) . . . . ?
C29 N11 C45 C39 -178.0(2) . . . . ?
C29 N11 C45 C95 3.1(4) . . . . ?
C32 N23 N24 Fe4 -176.19(15) . . . . ?
C32 N23 N24 C21 -1.5(3) . . . . ?
C32 N23 C34 N22 -177.1(2) . . . . ?
C32 N23 C34 C42 6.8(4) . . . . ?
C33 C37 C89 C83 2.1(4) . . . . ?
C33 C48 C86 C83 0.2(4) . . . . ?
C34 N23 N24 Fe4 -1.3(3) . . . . ?
C34 N23 N24 C21 173.4(2) . . . . ?
C34 N23 C32 C71 -173.2(2) . . . . ?
C34 N23 C32 C73 12.3(4) . . . . ?
C35 C82 C111 C132 -0.3(4) . . . . ?
C35 C92 C116 C132 0.2(4) . . . . ?
C37 C33 C48 C86 2.2(4) . . . . ?
C37 C33 B3 C9 -70.9(3) . . . . ?
C37 C33 B3 C38 169.3(2) . . . . ?
C37 C33 B3 C69 49.3(3) . . . . ?
C38 C54 C97 C145 0.9(5) . . . . ?
C38 C79 C117 C145 -1.2(4) . . . . ?
C40 N1 N2 C14 177.93(19) . . . . ?
C40 N1 N2 C26 0.5(2) . . . . ?
C41 C9 C62 C137 -1.3(4) . . . . ?
C41 C9 B3 C33 -147.4(2) . . . . ?
C41 C9 B3 C38 -26.4(3) . . . . ?
C41 C9 B3 C69 94.1(3) . . . . ?
C41 C94 C112 C137 -1.8(5) . . . . ?
C43 N8 C10 N9 175.9(3) . . . . ?
C43 N8 C10 C63 -4.5(4) . . . . ?
C44 C12 C81 C125 -0.7(4) . . . . ?
C44 C12 B1 C15 163.3(2) . . . . ?
C44 C12 B1 C20 47.6(3) . . . . ?
C44 C12 B1 C35 -74.6(3) . . . . ?
C45 N11 N12 Fe3 -179.68(15) . . . . ?
C45 N11 N12 C16 -0.6(3) . . . . ?
C45 N11 C29 N10 171.2(2) . . . . ?
C45 N11 C29 C84 -9.1(4) . . . . ?
C47 C15 C23 C72 -2.0(4) . . . . ?
C47 C15 B1 C12 142.5(2) . . . . ?
C47 C15 B1 C20 -96.7(3) . . . . ?
C47 C15 B1 C35 25.5(3) . . . . ?
C47 C88 C100 C72 -1.4(4) . . . . ?
C48 C33 C37 C89 -3.3(4) . . . . ?
C48 C33 B3 C9 108.9(3) . . . . ?
C48 C33 B3 C38 -11.0(3) . . . . ?
C48 C33 B3 C69 -130.9(2) . . . . ?
C49 C20 C65 C115 0.4(4) . . . . ?
C49 C20 B1 C12 -155.6(2) . . . . ?
C49 C20 B1 C15 83.6(3) . . . . ?
C49 C20 B1 C35 -38.5(3) . . . . ?
C49 C80 C127 C115 0.2(4) . . . . ?
C50 C123 C147 C146 0.2(5) . . . . ?
C50 C140 C151 C146 -0.3(5) . . . . ?
C51 C4 C11 C18 -179.9(3) . . . . ?
C52 C69 B3 C9 168.8(2) . . . . ?
C52 C69 B3 C33 48.1(3) . . . . ?
C52 C69 B3 C38 -71.9(3) . . . . ?
C52 C69 C153 C159 1.2(5) . . . . ?
C52 C128 C154 C159 0.7(5) . . . . ?
C54 C38 C79 C117 2.9(4) . . . . ?
C54 C38 B3 C9 121.7(3) . . . . ?
C54 C38 B3 C33 -116.8(3) . . . . ?
C54 C38 B3 C69 1.3(3) . . . . ?
C54 C97 C145 C117 1.1(5) . . . . ?
C55 C85 C87 C114 0.6(5) . . . . ?
C57 C59 C122 C124 -0.1(5) . . . . ?
C57 C103 C129 C124 -1.6(5) . . . . ?
C58 N14 C0AA N15 148.2(3) . . . . ?
C58 N14 C0AA C30 -33.1(4) . . . . ?
C59 C57 C103 C129 3.0(4) . . . . ?
C59 C57 B2 C22 1.6(4) . . . . ?
C59 C57 B2 C50 125.0(3) . . . . ?
C59 C57 B2 C64 -114.0(3) . . . . ?
C59 C122 C124 C129 1.7(5) . . . . ?
C60 C66 C109 C130 -1.5(5) . . . . ?
C60 C121 C148 C130 -0.3(5) . . . . ?
C61 C93 C139 C131 0.4(5) . . . . ?
C61 C105 C133 C131 0.4(5) . . . . ?
C62 C9 C41 C94 0.2(4) . . . . ?
C62 C9 B3 C33 34.8(3) . . . . ?
C62 C9 B3 C38 155.8(2) . . . . ?
C62 C9 B3 C69 -83.7(3) . . . . ?
C64 C67 C118 C108 0.3(5) . . . . ?
C65 C20 C49 C80 -1.2(4) . . . . ?
C65 C20 B1 C12 33.4(3) . . . . ?
C65 C20 B1 C15 -87.5(3) . . . . ?
C65 C20 B1 C35 150.4(2) . . . . ?
C65 C115 C127 C80 -1.0(4) . . . . ?
C66 C60 C121 C148 0.1(4) . . . . ?
C66 C60 B4 C55 130.4(3) . . . . ?
C66 C60 B4 C61 -110.7(3) . . . . ?
C66 C60 B4 C74 10.0(4) . . . . ?
C66 C109 C130 C148 1.2(5) . . . . ?
C67 C64 C78 C70 -0.3(4) . . . . ?
C67 C64 B2 C22 -114.6(3) . . . . ?
C67 C64 B2 C50 123.6(3) . . . . ?
C67 C64 B2 C57 5.6(4) . . . . ?
C68 C22 C106 C144 -1.6(4) . . . . ?
C68 C22 B2 C50 1.1(4) . . . . ?
C68 C22 B2 C57 120.8(3) . . . . ?
C68 C22 B2 C64 -119.8(3) . . . . ?
C68 C113 C141 C144 -0.7(5) . . . . ?
C69 C52 C128 C154 1.7(5) . . . . ?
C69 C153 C159 C154 1.1(7) . . . . ?
C70 C108 C118 C67 -0.4(5) . . . . ?
C73 C32 C71 C21 174.6(3) . . . . ?
C74 C119 C155 C156 0.1(6) . . . . ?
C74 C149 C158 C156 -0.4(6) . . . . ?
C75 N5 N6 Fe2 167.99(17) . . . . ?
C75 N5 N6 C17 -1.2(3) . . . . ?
C75 N5 C8 N4 -154.6(3) . . . . ?
C75 N5 C8 C27 27.7(4) . . . . ?
C76 C26 C53 C40 -175.6(3) . . . . ?
C78 C64 C67 C118 0.0(4) . . . . ?
C78 C64 B2 C22 60.7(3) . . . . ?
C78 C64 B2 C50 -61.1(3) . . . . ?
C78 C64 B2 C57 -179.1(2) . . . . ?
C78 C70 C108 C118 0.2(5) . . . . ?
C79 C38 C54 C97 -2.8(4) . . . . ?
C79 C38 B3 C9 -58.8(3) . . . . ?
C79 C38 B3 C33 62.6(3) . . . . ?
C79 C38 B3 C69 -179.3(2) . . . . ?
C79 C117 C145 C97 -0.9(4) . . . . ?
C81 C12 C44 C135 -0.5(4) . . . . ?
C81 C12 B1 C15 -22.2(3) . . . . ?
C81 C12 B1 C20 -137.9(2) . . . . ?
C81 C12 B1 C35 99.9(3) . . . . ?
C81 C125 C126 C135 -0.8(5) . . . . ?
C82 C35 C92 C116 -1.0(4) . . . . ?
C82 C35 B1 C12 -78.1(3) . . . . ?
C82 C35 B1 C15 43.5(3) . . . . ?
C82 C35 B1 C20 160.2(2) . . . . ?
C82 C111 C132 C116 -0.5(4) . . . . ?
C85 C55 C110 C107 -1.4(4) . . . . ?
C85 C55 B4 C60 142.5(3) . . . . ?
C85 C55 B4 C61 21.4(4) . . . . ?
C85 C55 B4 C74 -98.4(3) . . . . ?
C85 C87 C114 C107 -2.7(5) . . . . ?
C86 C83 C89 C37 0.6(4) . . . . ?
C89 C83 C86 C48 -1.6(4) . . . . ?
C92 C35 C82 C111 1.0(4) . . . . ?
C92 C35 B1 C12 95.3(3) . . . . ?
C92 C35 B1 C15 -143.1(2) . . . . ?
C92 C35 B1 C20 -26.4(3) . . . . ?
C92 C116 C132 C111 0.6(4) . . . . ?
C93 C61 C105 C133 -0.6(4) . . . . ?
C93 C61 B4 C55 97.3(3) . . . . ?
C93 C61 B4 C60 -21.9(4) . . . . ?
C93 C61 B4 C74 -142.1(3) . . . . ?
C94 C112 C137 C62 0.7(5) . . . . ?
C96 C16 C39 C45 -179.2(2) . . . . ?
C101 C17 C99 C75 -175.7(3) . . . . ?
C102 C19 C90 C43 179.0(3) . . . . ?
C103 C57 C59 C122 -2.2(4) . . . . ?
C103 C57 B2 C22 -178.4(2) . . . . ?
C103 C57 B2 C50 -55.0(3) . . . . ?
C103 C57 B2 C64 66.0(3) . . . . ?
C104 C13 C56 C58 179.0(3) . . . . ?
C105 C61 C93 C139 0.2(4) . . . . ?
C105 C61 B4 C55 -79.3(3) . . . . ?
C105 C61 B4 C60 161.5(3) . . . . ?
C105 C61 B4 C74 41.3(3) . . . . ?
C106 C22 C68 C113 1.2(4) . . . . ?
C106 C22 B2 C50 177.1(2) . . . . ?
C106 C22 B2 C57 -63.2(3) . . . . ?
C106 C22 B2 C64 56.2(3) . . . . ?
C108 C70 C78 C64 0.2(5) . . . . ?
C109 C130 C148 C121 -0.3(5) . . . . ?
C110 C55 C85 C87 1.4(4) . . . . ?
C110 C55 B4 C60 -37.9(3) . . . . ?
C110 C55 B4 C61 -159.0(3) . . . . ?
C110 C55 B4 C74 81.2(3) . . . . ?
C110 C107 C114 C87 2.7(5) . . . . ?
C113 C141 C144 C106 0.3(5) . . . . ?
C114 C107 C110 C55 -0.6(5) . . . . ?
C119 C74 C149 C158 0.5(5) . . . . ?
C119 C74 B4 C55 164.0(3) . . . . ?
C119 C74 B4 C60 -76.9(3) . . . . ?
C119 C74 B4 C61 45.1(4) . . . . ?
C119 C155 C156 C158 0.1(6) . . . . ?
C120 C40 C53 C26 177.3(3) . . . . ?
C121 C60 C66 C109 0.8(4) . . . . ?
C121 C60 B4 C55 -48.3(3) . . . . ?
C121 C60 B4 C61 70.6(3) . . . . ?
C121 C60 B4 C74 -168.8(3) . . . . ?
C122 C124 C129 C103 -0.9(5) . . . . ?
C123 C50 C140 C151 2.1(4) . . . . ?
C123 C50 B2 C22 -125.5(3) . . . . ?
C123 C50 B2 C57 111.8(3) . . . . ?
C123 C50 B2 C64 -8.7(3) . . . . ?
C125 C126 C135 C44 -0.5(5) . . . . ?
C128 C52 C69 B3 177.3(3) . . . . ?
C128 C52 C69 C153 -2.6(4) . . . . ?
C128 C154 C159 C153 -2.0(6) . . . . ?
C133 C131 C139 C93 -0.7(5) . . . . ?
C134 C36 C46 C24 179.2(3) . . . . ?
C136 C75 C99 C17 175.1(3) . . . . ?
C139 C131 C133 C105 0.3(5) . . . . ?
C140 C50 C123 C147 -2.1(4) . . . . ?
C140 C50 B2 C22 57.4(3) . . . . ?
C140 C50 B2 C57 -65.3(3) . . . . ?
C140 C50 B2 C64 174.2(2) . . . . ?
C142 C24 C46 C36 -174.2(3) . . . . ?
C143 C43 C90 C19 -176.5(3) . . . . ?
B1 C12 C44 C135 174.4(2) . . . . ?
B1 C12 C81 C125 -175.5(3) . . . . ?
B1 C15 C23 C72 -176.7(2) . . . . ?
B1 C15 C47 C88 176.2(2) . . . . ?
B1 C20 C49 C80 -172.8(2) . . . . ?
B1 C20 C65 C115 172.1(2) . . . . ?
B1 C35 C82 C111 174.9(2) . . . . ?
B1 C35 C92 C116 -174.7(2) . . . . ?
B2 C22 C68 C113 177.3(3) . . . . ?
B2 C22 C106 C144 -178.0(3) . . . . ?
B2 C50 C123 C147 -179.4(3) . . . . ?
B2 C50 C140 C151 179.5(3) . . . . ?
B2 C57 C59 C122 177.8(3) . . . . ?
B2 C57 C103 C129 -176.9(3) . . . . ?
B2 C64 C67 C118 175.5(3) . . . . ?
B2 C64 C78 C70 -176.1(3) . . . . ?
C147 C146 C151 C140 -1.7(5) . . . . ?
C149 C74 C119 C155 -0.4(5) . . . . ?
C149 C74 B4 C55 -21.0(4) . . . . ?
C149 C74 B4 C60 98.0(3) . . . . ?
C149 C74 B4 C61 -140.0(3) . . . . ?
B3 C9 C41 C94 -177.7(2) . . . . ?
B3 C9 C62 C137 176.6(3) . . . . ?
B3 C33 C37 C89 176.5(2) . . . . ?
B3 C33 C48 C86 -177.6(2) . . . . ?
B3 C38 C54 C97 176.7(3) . . . . ?
B3 C38 C79 C117 -176.5(2) . . . . ?
B3 C69 C153 C159 -178.6(3) . . . . ?
C151 C146 C147 C123 1.8(5) . . . . ?
C152 C21 C71 C32 179.8(3) . . . . ?
C153 C69 B3 C9 -11.4(4) . . . . ?
C153 C69 B3 C33 -132.1(3) . . . . ?
C153 C69 B3 C38 108.0(3) . . . . ?
C155 C156 C158 C149 0.0(7) . . . . ?
B4 C55 C85 C87 -178.9(3) . . . . ?
B4 C55 C110 C107 178.9(3) . . . . ?
B4 C60 C66 C109 -178.1(3) . . . . ?
B4 C60 C121 C148 179.0(3) . . . . ?
B4 C61 C93 C139 -176.6(3) . . . . ?
B4 C61 C105 C133 176.4(3) . . . . ?
B4 C74 C119 C155 175.0(3) . . . . ?
B4 C74 C149 C158 -174.7(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 273 electrons were 
found in a volume of 1035Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
4[CHCl3], 2[CH3OH] per Unit Cell 
which account for 268 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.084 0.026 0.073 15.2 0.0 '0.5 ?'
2 0.099 0.078 0.958 19.0 0.0 '0.5 ?'
3 -0.652 0.152 0.500 966.9 272.6 '4 CHCl3,2 CH3OH'
4 -0.099 0.922 0.042 19.0 0.0 '0.5 ?'
5 -0.084 0.974 0.927 15.2 0.0 '0.5 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_fe4                 
;
PROBLEM: D-H Without Acceptor       O2       --H2       .     Please Check
RESPONSE: There is no suitable acceptor close to the H atoms or because there is 
a large amount of disorder in the structure.
;
