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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_JK3136_0m
_database_code_depnum_ccdc_archive 'CCDC 1884220'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H65 B2 N5 Zn, 0.718(C7 H8)'
_chemical_formula_sum            'C46.03 H70.75 B2 N5 Zn'
_chemical_formula_weight         781.14

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.1630(5)
_cell_length_b                   16.163
_cell_length_c                   16.4362(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4293.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.8088
_cell_measurement_theta_max      27.8501

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62259
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6563
_reflns_number_gt                4926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The ligand side arm and the immediately adjacent part of the chelating 
ligand (including the tert-butyl group) are disordered over two alternative 
positions, wrapping around the zinc center clockwise or anticlockwise. 
The two disordered moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.600(5) to 0.400(5). 

A toluene solvate molecule is partially occupied and disordered around a 
two fold axis over four orientations (each two related by the two fold axis). 
Each benzene ring was constrained to resemble an ideal hexagon (AFIX 66). The 
methyl C-C bond distance was restrained to 1.53(2) Angstrom. The lesser 
occupied moiety was restrained to be close to planar, and Uij components of 
ADPs for disordered atoms closer to each other than 2.0 Angstrom were 
restrained to be similar. Subject to these conditions the occupancy rates 
refined to two times 0.216(10) and two times 0.143(9), for a total occupancy 
for the site of 0.718. No indication for additional electron density at this 
site was found.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+1.2176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1628 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6563
_refine_ls_number_parameters     507
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.77985(2) 0.77985(2) 1.000000 0.05246(18) Uani 1 2 d S T P . .
N1 N 0.68565(17) 0.68565(17) 1.000000 0.0481(9) Uani 1 2 d S T P B .
C1 C 0.6806(2) 0.6312(2) 0.9385(2) 0.0451(7) Uani 1 1 d . . . . .
C2 C 0.6209(2) 0.5696(2) 0.9364(2) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.618438 0.531597 0.892376 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5650(2) 0.5650(2) 1.000000 0.0513(11) Uani 1 2 d S T P . .
H3 H 0.523431 0.523427 1.000000 0.062 Uiso 1 2 calc R U P . .
C4 C 0.7441(2) 0.6451(2) 0.8766(2) 0.0489(8) Uani 1 1 d D U . . .
C5 C 0.7644(2) 0.6040(2) 0.8045(2) 0.0543(9) Uani 1 1 d D U . . .
H5 H 0.737791 0.556427 0.782803 0.065 Uiso 1 1 calc R U . A 1
C6 C 0.8302(15) 0.6454(15) 0.7709(13) 0.059(2) Uani 0.600(5) 1 d D U P B 1
C7 C 0.8820(11) 0.6269(11) 0.6971(10) 0.075(2) Uani 0.600(5) 1 d D U P B 1
C8 C 0.8353(14) 0.5625(12) 0.6451(12) 0.097(5) Uani 0.600(5) 1 d D U P B 1
H8A H 0.864417 0.554525 0.593429 0.145 Uiso 0.600(5) 1 calc R U P B 1
H8B H 0.778991 0.582291 0.634387 0.145 Uiso 0.600(5) 1 calc R U P B 1
H8C H 0.832717 0.509827 0.674524 0.145 Uiso 0.600(5) 1 calc R U P B 1
C9 C 0.9644(12) 0.5917(13) 0.7222(15) 0.114(6) Uani 0.600(5) 1 d D U P B 1
H9A H 0.996722 0.578117 0.673545 0.171 Uiso 0.600(5) 1 calc R U P B 1
H9B H 0.955568 0.541420 0.754415 0.171 Uiso 0.600(5) 1 calc R U P B 1
H9C H 0.994386 0.632504 0.754875 0.171 Uiso 0.600(5) 1 calc R U P B 1
C10 C 0.8906(13) 0.7024(13) 0.6411(13) 0.126(6) Uani 0.600(5) 1 d D U P B 1
H10A H 0.913085 0.684826 0.588459 0.190 Uiso 0.600(5) 1 calc R U P B 1
H10B H 0.928073 0.742689 0.666082 0.190 Uiso 0.600(5) 1 calc R U P B 1
H10C H 0.836181 0.727771 0.632928 0.190 Uiso 0.600(5) 1 calc R U P B 1
N2 N 0.7883(7) 0.7126(7) 0.8856(8) 0.056(3) Uani 0.600(5) 1 d D U P B 1
N3 N 0.8393(6) 0.7117(7) 0.8209(8) 0.062(2) Uani 0.600(5) 1 d D U P B 1
C11 C 0.8857(5) 0.7880(5) 0.8123(5) 0.070(2) Uani 0.600(5) 1 d D U P B 1
H11A H 0.935910 0.777203 0.779582 0.084 Uiso 0.600(5) 1 calc R U P B 1
H11B H 0.903574 0.807037 0.866802 0.084 Uiso 0.600(5) 1 calc R U P B 1
C12 C 0.8360(5) 0.8554(5) 0.7722(5) 0.078(2) Uani 0.600(5) 1 d D U P B 1
H12A H 0.824389 0.837791 0.715678 0.094 Uiso 0.600(5) 1 calc R U P B 1
H12B H 0.871307 0.905288 0.769128 0.094 Uiso 0.600(5) 1 calc R U P B 1
C13 C 0.7537(7) 0.8806(7) 0.8112(7) 0.071(3) Uani 0.600(5) 1 d D U P B 1
H13A H 0.720458 0.829828 0.818923 0.085 Uiso 0.600(5) 1 calc R U P B 1
H13B H 0.723729 0.915761 0.771623 0.085 Uiso 0.600(5) 1 calc R U P B 1
B1 B 0.7559(5) 0.9293(6) 0.8968(6) 0.063(2) Uani 0.600(5) 1 d D U P B 1
H1 H 0.765463 0.885871 0.939101 0.076 Uiso 0.600(5) 1 calc R U P B 1
C14 C 0.8270(6) 0.9963(5) 0.9103(5) 0.060(2) Uani 0.600(5) 1 d D U P B 1
H14 H 0.881053 0.969275 0.897065 0.072 Uiso 0.600(5) 1 calc R U P B 1
C15 C 0.8128(8) 1.0665(6) 0.8472(7) 0.101(3) Uani 0.600(5) 1 d D U P B 1
H15A H 0.859377 1.105917 0.851755 0.122 Uiso 0.600(5) 1 calc R U P B 1
H15B H 0.815515 1.041650 0.792220 0.122 Uiso 0.600(5) 1 calc R U P B 1
C16 C 0.7363(9) 1.1134(8) 0.8527(10) 0.105(4) Uani 0.600(5) 1 d D U P B 1
H16A H 0.728464 1.146559 0.802715 0.126 Uiso 0.600(5) 1 calc R U P B 1
H16B H 0.738808 1.151626 0.899698 0.126 Uiso 0.600(5) 1 calc R U P B 1
C17 C 0.6642(8) 1.0534(9) 0.8632(9) 0.097(3) Uani 0.600(5) 1 d D U P B 1
H17A H 0.650671 1.030936 0.808762 0.116 Uiso 0.600(5) 1 calc R U P B 1
H17B H 0.615712 1.086081 0.881209 0.116 Uiso 0.600(5) 1 calc R U P B 1
C18 C 0.6731(6) 0.9764(7) 0.9240(6) 0.094(3) Uani 0.600(5) 1 d D U P B 1
H18 H 0.625008 0.938506 0.915596 0.113 Uiso 0.600(5) 1 calc R U P B 1
C19 C 0.6761(7) 1.0008(7) 1.0126(7) 0.080(3) Uani 0.600(5) 1 d D U P B 1
H19A H 0.625593 1.032816 1.025538 0.096 Uiso 0.600(5) 1 calc R U P B 1
H19B H 0.675008 0.949844 1.046001 0.096 Uiso 0.600(5) 1 calc R U P B 1
C20 C 0.7496(5) 1.0508(5) 1.0369(6) 0.080(2) Uani 0.600(5) 1 d D U P B 1
H20A H 0.755711 1.047311 1.096769 0.096 Uiso 0.600(5) 1 calc R U P B 1
H20B H 0.738692 1.109393 1.023136 0.096 Uiso 0.600(5) 1 calc R U P B 1
C21 C 0.8313(5) 1.0256(4) 0.9981(5) 0.0649(17) Uani 0.600(5) 1 d D U P B 1
H21A H 0.869458 1.073496 1.000739 0.078 Uiso 0.600(5) 1 calc R U P B 1
H21B H 0.855928 0.980799 1.031335 0.078 Uiso 0.600(5) 1 calc R U P B 1
C6B C 0.833(2) 0.647(2) 0.7752(19) 0.058(3) Uani 0.400(5) 1 d D U P B 2
C7B C 0.8775(17) 0.6252(16) 0.6982(14) 0.075(3) Uani 0.400(5) 1 d D U P B 2
C8B C 0.841(2) 0.5445(14) 0.6623(15) 0.080(5) Uani 0.400(5) 1 d D U P B 2
H8D H 0.874497 0.526852 0.615666 0.120 Uiso 0.400(5) 1 calc R U P B 2
H8E H 0.784026 0.554447 0.644452 0.120 Uiso 0.400(5) 1 calc R U P B 2
H8F H 0.841493 0.501098 0.703902 0.120 Uiso 0.400(5) 1 calc R U P B 2
C9B C 0.9696(17) 0.6188(18) 0.714(2) 0.095(6) Uani 0.400(5) 1 d D U P B 2
H9D H 0.993347 0.575696 0.679136 0.143 Uiso 0.400(5) 1 calc R U P B 2
H9E H 0.979021 0.604510 0.771217 0.143 Uiso 0.400(5) 1 calc R U P B 2
H9F H 0.996002 0.671929 0.701893 0.143 Uiso 0.400(5) 1 calc R U P B 2
C10B C 0.8654(12) 0.6921(13) 0.6324(14) 0.072(4) Uani 0.400(5) 1 d D U P B 2
H10D H 0.885366 0.745429 0.653020 0.107 Uiso 0.400(5) 1 calc R U P B 2
H10E H 0.806480 0.696626 0.618973 0.107 Uiso 0.400(5) 1 calc R U P B 2
H10F H 0.896592 0.676949 0.583570 0.107 Uiso 0.400(5) 1 calc R U P B 2
N2B N 0.8026(10) 0.7031(11) 0.8926(12) 0.045(3) Uani 0.400(5) 1 d D U P B 2
N3B N 0.8580(8) 0.7062(10) 0.8305(10) 0.047(2) Uani 0.400(5) 1 d D U P B 2
C11B C 0.9318(7) 0.7609(7) 0.8392(7) 0.063(2) Uani 0.400(5) 1 d D U P B 2
H11C H 0.915132 0.812583 0.867017 0.075 Uiso 0.400(5) 1 calc R U P B 2
H11D H 0.952425 0.775834 0.784411 0.075 Uiso 0.400(5) 1 calc R U P B 2
C12B C 1.0023(6) 0.7200(8) 0.8876(7) 0.062(2) Uani 0.400(5) 1 d D U P B 2
H12C H 1.028786 0.677359 0.853016 0.075 Uiso 0.400(5) 1 calc R U P B 2
H12D H 1.044563 0.762337 0.900325 0.075 Uiso 0.400(5) 1 calc R U P B 2
C13B C 0.9738(8) 0.6797(9) 0.9667(9) 0.055(3) Uani 0.400(5) 1 d D U P B 2
H13C H 1.015924 0.638184 0.982240 0.066 Uiso 0.400(5) 1 calc R U P B 2
H13D H 0.922090 0.649070 0.954885 0.066 Uiso 0.400(5) 1 calc R U P B 2
B1B B 0.9566(7) 0.7376(6) 1.0459(7) 0.053(2) Uani 0.400(5) 1 d D U P B 2
H1B H 0.902339 0.765215 1.034967 0.064 Uiso 0.400(5) 1 calc R U P B 2
C14B C 1.0202(7) 0.8118(7) 1.0642(9) 0.059(3) Uani 0.400(5) 1 d D U P B 2
H14B H 1.028283 0.844744 1.013285 0.071 Uiso 0.400(5) 1 calc R U P B 2
C15B C 1.1043(7) 0.7692(8) 1.0876(9) 0.078(3) Uani 0.400(5) 1 d D U P B 2
H15C H 1.130840 0.747971 1.037458 0.094 Uiso 0.400(5) 1 calc R U P B 2
H15D H 1.141602 0.811252 1.111452 0.094 Uiso 0.400(5) 1 calc R U P B 2
C16B C 1.0947(11) 0.6967(12) 1.1489(14) 0.089(4) Uani 0.400(5) 1 d D U P B 2
H16C H 1.144777 0.661752 1.144112 0.107 Uiso 0.400(5) 1 calc R U P B 2
H16D H 1.095263 0.720875 1.204212 0.107 Uiso 0.400(5) 1 calc R U P B 2
C17B C 1.0189(10) 0.6386(10) 1.1438(13) 0.092(4) Uani 0.400(5) 1 d D U P B 2
H17C H 1.025687 0.599106 1.098191 0.110 Uiso 0.400(5) 1 calc R U P B 2
H17D H 1.013211 0.606611 1.194875 0.110 Uiso 0.400(5) 1 calc R U P B 2
C18B C 0.9445(8) 0.6905(7) 1.1306(7) 0.069(3) Uani 0.400(5) 1 d D U P B 2
H18B H 0.898396 0.650474 1.120960 0.083 Uiso 0.400(5) 1 calc R U P B 2
C19B C 0.9145(8) 0.7458(9) 1.1965(10) 0.060(3) Uani 0.400(5) 1 d D U P B 2
H19C H 0.914837 0.714167 1.248057 0.072 Uiso 0.400(5) 1 calc R U P B 2
H19D H 0.856272 0.760498 1.184627 0.072 Uiso 0.400(5) 1 calc R U P B 2
C20B C 0.9629(7) 0.8260(7) 1.2099(7) 0.068(3) Uani 0.400(5) 1 d D U P B 2
H20C H 0.928412 0.864274 1.242526 0.081 Uiso 0.400(5) 1 calc R U P B 2
H20D H 1.013072 0.813259 1.242116 0.081 Uiso 0.400(5) 1 calc R U P B 2
C21B C 0.9889(7) 0.8698(7) 1.1322(7) 0.063(3) Uani 0.400(5) 1 d D U P B 2
H21C H 1.033306 0.909826 1.145515 0.075 Uiso 0.400(5) 1 calc R U P B 2
H21D H 0.941162 0.901735 1.111264 0.075 Uiso 0.400(5) 1 calc R U P B 2
C22 C 1.1697(16) 1.1781(17) 1.0171(16) 0.078(4) Uani 0.216(10) 1 d G U P C -1
H22 H 1.209694 1.220310 1.025548 0.093 Uiso 0.216(10) 1 calc R U P C -1
C23 C 1.1101(18) 1.1870(15) 0.9568(17) 0.074(4) Uani 0.216(10) 1 d DG U P C -1
H23 H 1.109326 1.235426 0.924029 0.088 Uiso 0.216(10) 1 calc R U P C -1
C24 C 1.0517(17) 1.1252(18) 0.945(2) 0.073(4) Uani 0.216(10) 1 d DG U P C -1
C25 C 1.053(2) 1.0544(19) 0.992(2) 0.071(4) Uani 0.216(10) 1 d DG U P C -1
H25 H 1.012888 1.012155 0.984079 0.085 Uiso 0.216(10) 1 calc R U P C -1
C26 C 1.112(2) 1.045(2) 1.053(2) 0.073(4) Uani 0.216(10) 1 d G U P C -1
H26 H 1.113256 0.997038 1.085598 0.087 Uiso 0.216(10) 1 calc R U P C -1
C27 C 1.171(2) 1.107(2) 1.0651(19) 0.076(4) Uani 0.216(10) 1 d G U P C -1
H27 H 1.211659 1.101114 1.106333 0.091 Uiso 0.216(10) 1 calc R U P C -1
C28 C 0.9859(15) 1.1356(19) 0.8783(15) 0.089(7) Uani 0.216(10) 1 d D U P C -1
H28A H 0.986113 1.192919 0.858832 0.133 Uiso 0.216(10) 1 calc R U P C -1
H28B H 0.931313 1.122337 0.900767 0.133 Uiso 0.216(10) 1 calc R U P C -1
H28C H 0.998113 1.098235 0.832920 0.133 Uiso 0.216(10) 1 calc R U P C -1
C22B C 1.1820(18) 1.161(2) 1.011(2) 0.075(4) Uani 0.143(9) 1 d DG U P D -2
C23B C 1.125(2) 1.176(3) 0.950(3) 0.075(4) Uani 0.143(9) 1 d DG U P D -2
H23B H 1.132234 1.222232 0.914518 0.090 Uiso 0.143(9) 1 calc R U P D -2
C24B C 1.057(2) 1.125(3) 0.941(3) 0.073(4) Uani 0.143(9) 1 d G U P D -2
H24B H 1.017679 1.135167 0.898769 0.087 Uiso 0.143(9) 1 calc R U P D -2
C25B C 1.046(2) 1.058(3) 0.993(4) 0.072(4) Uani 0.143(9) 1 d G U P D -2
H25B H 0.999371 1.022505 0.986349 0.086 Uiso 0.143(9) 1 calc R U P D -2
C26B C 1.103(3) 1.043(3) 1.054(4) 0.072(4) Uani 0.143(9) 1 d G U P D -2
H26B H 1.095617 0.996907 1.089679 0.087 Uiso 0.143(9) 1 calc R U P D -2
C27B C 1.171(2) 1.094(2) 1.063(3) 0.075(4) Uani 0.143(9) 1 d DG U P D -2
H27B H 1.210173 1.083972 1.105429 0.090 Uiso 0.143(9) 1 calc R U P D -2
C28B C 1.2545(16) 1.221(2) 1.025(2) 0.078(8) Uani 0.143(9) 1 d D U P D -2
H28D H 1.294728 1.215182 0.980944 0.117 Uiso 0.143(9) 1 calc R U P D -2
H28E H 1.281325 1.208619 1.077198 0.117 Uiso 0.143(9) 1 calc R U P D -2
H28F H 1.233766 1.278229 1.026138 0.117 Uiso 0.143(9) 1 calc R U P D -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
Zn1 N1 2.153(4) . ?
Zn1 N2 2.176(13) . ?
Zn1 N2 2.176(13) 7_557 ?
Zn1 N2B 2.19(2) 7_557 ?
Zn1 N2B 2.19(2) . ?
N1 C1 1.344(4) . ?
N1 C1 1.344(4) 7_557 ?
C1 C2 1.386(5) . ?
C1 C4 1.462(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 N2 1.313(11) . ?
C4 N2B 1.357(15) . ?
C4 C5 1.398(5) . ?
C5 C6 1.371(11) . ?
C5 C6B 1.396(16) . ?
C5 H5 0.9500 . ?
C6 N3 1.360(12) . ?
C6 C7 1.504(11) . ?
C7 C9 1.506(14) . ?
C7 C10 1.534(15) . ?
C7 C8 1.544(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 N3 1.345(11) . ?
N3 C11 1.449(12) . ?
C11 C12 1.505(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.612(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B1 C14 1.595(11) . ?
B1 C18 1.603(12) . ?
B1 H1 1.0000 . ?
C14 C21 1.521(10) . ?
C14 C15 1.554(12) . ?
C14 H14 1.0000 . ?
C15 C16 1.452(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.602(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.509(13) . ?
C18 H18 1.0000 . ?
C19 C20 1.491(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C6B N3B 1.376(16) . ?
C6B C7B 1.500(16) . ?
C7B C9B 1.515(19) . ?
C7B C10B 1.542(19) . ?
C7B C8B 1.548(18) . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
N2B N3B 1.359(15) . ?
N3B C11B 1.491(14) . ?
C11B C12B 1.538(15) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.526(18) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B B1B 1.628(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
B1B C18B 1.599(14) . ?
B1B C14B 1.607(14) . ?
B1B H1B 1.0000 . ?
C14B C21B 1.545(14) . ?
C14B C15B 1.572(15) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.553(19) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.55(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.482(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.486(17) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.530(17) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.520(15) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C28 1.53(2) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C22B C28B 1.54(2) . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 72.0(3) . . ?
N1 Zn1 N2 72.0(3) . 7_557 ?
N2 Zn1 N2 144.0(5) . 7_557 ?
N1 Zn1 N2B 73.6(4) . 7_557 ?
N2 Zn1 N2B 144.7(3) . 7_557 ?
N2 Zn1 N2B 7.9(8) 7_557 7_557 ?
N1 Zn1 N2B 73.6(4) . . ?
N2B Zn1 N2B 147.2(8) 7_557 . ?
C1 N1 C1 119.2(4) . 7_557 ?
C1 N1 Zn1 120.4(2) . . ?
C1 N1 Zn1 120.4(2) 7_557 . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 C4 112.4(3) . . ?
C2 C1 C4 125.6(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C2 120.0(5) . 7_557 ?
C2 C3 H3 120.0 . . ?
C2 C3 H3 120.0 7_557 . ?
N2 C4 C5 111.2(6) . . ?
N2B C4 C5 109.2(9) . . ?
N2 C4 C1 115.5(6) . . ?
N2B C4 C1 117.4(9) . . ?
C5 C4 C1 133.0(4) . . ?
C6 C5 C4 106.9(6) . . ?
C6B C5 C4 103.9(8) . . ?
C6 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
N3 C6 C5 103.1(9) . . ?
N3 C6 C7 125.7(10) . . ?
C5 C6 C7 131.2(11) . . ?
C6 C7 C9 110.3(14) . . ?
C6 C7 C10 112.2(14) . . ?
C9 C7 C10 112.6(14) . . ?
C6 C7 C8 107.9(12) . . ?
C9 C7 C8 109.2(14) . . ?
C10 C7 C8 104.4(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 N2 N3 103.6(9) . . ?
C4 N2 Zn1 118.6(8) . . ?
N3 N2 Zn1 136.6(7) . . ?
N2 N3 C6 114.8(9) . . ?
N2 N3 C11 112.6(9) . . ?
C6 N3 C11 131.9(10) . . ?
N3 C11 C12 112.5(8) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C11 C12 H12B 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C12 C13 B1 118.4(8) . . ?
C12 C13 H13A 107.7 . . ?
B1 C13 H13A 107.7 . . ?
C12 C13 H13B 107.7 . . ?
B1 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C14 B1 C18 103.9(7) . . ?
C14 B1 C13 117.9(7) . . ?
C18 B1 C13 117.2(7) . . ?
C14 B1 H1 105.5 . . ?
C18 B1 H1 105.5 . . ?
C13 B1 H1 105.5 . . ?
C21 C14 C15 114.4(7) . . ?
C21 C14 B1 112.2(7) . . ?
C15 C14 B1 107.2(7) . . ?
C21 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
B1 C14 H14 107.6 . . ?
C16 C15 C14 117.8(10) . . ?
C16 C15 H15A 107.9 . . ?
C14 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C15 C16 C17 109.0(10) . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 119.6(9) . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
C19 C18 C17 113.7(10) . . ?
C19 C18 B1 111.5(8) . . ?
C17 C18 B1 105.7(9) . . ?
C19 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
B1 C18 H18 108.6 . . ?
C20 C19 C18 115.2(10) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 115.7(7) . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C14 C21 C20 116.2(7) . . ?
C14 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C14 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N3B C6B C5 110.7(12) . . ?
N3B C6B C7B 125.5(15) . . ?
C5 C6B C7B 123.4(15) . . ?
C6B C7B C9B 110(2) . . ?
C6B C7B C10B 111(2) . . ?
C9B C7B C10B 107.0(18) . . ?
C6B C7B C8B 109.9(17) . . ?
C9B C7B C8B 112(2) . . ?
C10B C7B C8B 106.0(17) . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7B C9B H9D 109.5 . . ?
C7B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C4 N2B N3B 109.9(13) . . ?
C4 N2B Zn1 115.5(10) . . ?
N3B N2B Zn1 134.0(11) . . ?
N2B N3B C6B 106.0(12) . . ?
N2B N3B C11B 118.5(12) . . ?
C6B N3B C11B 135.1(14) . . ?
N3B C11B C12B 112.8(10) . . ?
N3B C11B H11C 109.0 . . ?
C12B C11B H11C 109.0 . . ?
N3B C11B H11D 109.0 . . ?
C12B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C13B C12B C11B 113.6(8) . . ?
C13B C12B H12C 108.8 . . ?
C11B C12B H12C 108.8 . . ?
C13B C12B H12D 108.8 . . ?
C11B C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
C12B C13B B1B 119.2(11) . . ?
C12B C13B H13C 107.5 . . ?
B1B C13B H13C 107.5 . . ?
C12B C13B H13D 107.5 . . ?
B1B C13B H13D 107.5 . . ?
H13C C13B H13D 107.0 . . ?
C18B B1B C14B 105.7(9) . . ?
C18B B1B C13B 116.3(9) . . ?
C14B B1B C13B 118.0(10) . . ?
C18B B1B H1B 105.2 . . ?
C14B B1B H1B 105.2 . . ?
C13B B1B H1B 105.2 . . ?
C21B C14B C15B 111.8(11) . . ?
C21B C14B B1B 112.3(9) . . ?
C15B C14B B1B 105.8(9) . . ?
C21B C14B H14B 109.0 . . ?
C15B C14B H14B 109.0 . . ?
B1B C14B H14B 109.0 . . ?
C16B C15B C14B 113.8(11) . . ?
C16B C15B H15C 108.8 . . ?
C14B C15B H15C 108.8 . . ?
C16B C15B H15D 108.8 . . ?
C14B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C17B C16B C15B 120.2(15) . . ?
C17B C16B H16C 107.3 . . ?
C15B C16B H16C 107.3 . . ?
C17B C16B H16D 107.3 . . ?
C15B C16B H16D 107.3 . . ?
H16C C16B H16D 106.9 . . ?
C18B C17B C16B 107.8(12) . . ?
C18B C17B H17C 110.1 . . ?
C16B C17B H17C 110.1 . . ?
C18B C17B H17D 110.1 . . ?
C16B C17B H17D 110.1 . . ?
H17C C17B H17D 108.5 . . ?
C17B C18B C19B 120.0(13) . . ?
C17B C18B B1B 107.4(11) . . ?
C19B C18B B1B 112.8(10) . . ?
C17B C18B H18B 105.1 . . ?
C19B C18B H18B 105.1 . . ?
B1B C18B H18B 105.1 . . ?
C18B C19B C20B 116.6(11) . . ?
C18B C19B H19C 108.1 . . ?
C20B C19B H19C 108.1 . . ?
C18B C19B H19D 108.1 . . ?
C20B C19B H19D 108.1 . . ?
H19C C19B H19D 107.3 . . ?
C21B C20B C19B 114.5(10) . . ?
C21B C20B H20C 108.6 . . ?
C19B C20B H20C 108.6 . . ?
C21B C20B H20D 108.6 . . ?
C19B C20B H20D 108.6 . . ?
H20C C20B H20D 107.6 . . ?
C20B C21B C14B 114.6(10) . . ?
C20B C21B H21C 108.6 . . ?
C14B C21B H21C 108.6 . . ?
C20B C21B H21D 108.6 . . ?
C14B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C28 120.2(10) . . ?
C23 C24 C28 119.8(10) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23B C22B C27B 120.0 . . ?
C23B C22B C28B 120.1(10) . . ?
C27B C22B C28B 119.8(11) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C22B C28B H28D 109.5 . . ?
C22B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C22B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 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
C1 N1 C1 C2 -0.1(3) 7_557 . . . ?
Zn1 N1 C1 C2 179.9(3) . . . . ?
C1 N1 C1 C4 179.9(3) 7_557 . . . ?
Zn1 N1 C1 C4 -0.1(3) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C4 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C2 -0.1(2) . . . 7_557 ?
N1 C1 C4 N2 -7.7(8) . . . . ?
C2 C1 C4 N2 172.2(8) . . . . ?
N1 C1 C4 N2B 6.4(10) . . . . ?
C2 C1 C4 N2B -173.6(10) . . . . ?
N1 C1 C4 C5 178.0(4) . . . . ?
C2 C1 C4 C5 -2.0(7) . . . . ?
N2 C4 C5 C6 5.4(18) . . . . ?
C1 C4 C5 C6 179.9(17) . . . . ?
N2B C4 C5 C6B -6(3) . . . . ?
C1 C4 C5 C6B -178(2) . . . . ?
C4 C5 C6 N3 -5(2) . . . . ?
C4 C5 C6 C7 175(3) . . . . ?
N3 C6 C7 C9 77(3) . . . . ?
C5 C6 C7 C9 -103(3) . . . . ?
N3 C6 C7 C10 -49(3) . . . . ?
C5 C6 C7 C10 130(3) . . . . ?
N3 C6 C7 C8 -163(3) . . . . ?
C5 C6 C7 C8 16(4) . . . . ?
C5 C4 N2 N3 -2.9(11) . . . . ?
C1 C4 N2 N3 -178.4(7) . . . . ?
C5 C4 N2 Zn1 -172.4(6) . . . . ?
C1 C4 N2 Zn1 12.1(11) . . . . ?
C4 N2 N3 C6 -1(2) . . . . ?
Zn1 N2 N3 C6 166(2) . . . . ?
C4 N2 N3 C11 171.3(10) . . . . ?
Zn1 N2 N3 C11 -22.2(18) . . . . ?
C5 C6 N3 N2 4(3) . . . . ?
C7 C6 N3 N2 -177(2) . . . . ?
C5 C6 N3 C11 -166.1(13) . . . . ?
C7 C6 N3 C11 13(4) . . . . ?
N2 N3 C11 C12 -80.8(11) . . . . ?
C6 N3 C11 C12 89(2) . . . . ?
N3 C11 C12 C13 57.0(10) . . . . ?
C11 C12 C13 B1 69.9(11) . . . . ?
C12 C13 B1 C14 38.3(13) . . . . ?
C12 C13 B1 C18 163.6(9) . . . . ?
C18 B1 C14 C21 58.8(9) . . . . ?
C13 B1 C14 C21 -169.6(8) . . . . ?
C18 B1 C14 C15 -67.5(9) . . . . ?
C13 B1 C14 C15 64.2(11) . . . . ?
C21 C14 C15 C16 -62.3(14) . . . . ?
B1 C14 C15 C16 62.7(13) . . . . ?
C14 C15 C16 C17 -46.4(16) . . . . ?
C15 C16 C17 C18 42.7(18) . . . . ?
C16 C17 C18 C19 69.4(15) . . . . ?
C16 C17 C18 B1 -53.3(15) . . . . ?
C14 B1 C18 C19 -62.1(11) . . . . ?
C13 B1 C18 C19 165.9(9) . . . . ?
C14 B1 C18 C17 61.9(10) . . . . ?
C13 B1 C18 C17 -70.1(11) . . . . ?
C17 C18 C19 C20 -64.8(12) . . . . ?
B1 C18 C19 C20 54.5(13) . . . . ?
C18 C19 C20 C21 -39.3(13) . . . . ?
C15 C14 C21 C20 73.9(10) . . . . ?
B1 C14 C21 C20 -48.4(9) . . . . ?
C19 C20 C21 C14 36.3(11) . . . . ?
C4 C5 C6B N3B 6(4) . . . . ?
C4 C5 C6B C7B 179(3) . . . . ?
N3B C6B C7B C9B 43(5) . . . . ?
C5 C6B C7B C9B -129(4) . . . . ?
N3B C6B C7B C10B -75(5) . . . . ?
C5 C6B C7B C10B 112(4) . . . . ?
N3B C6B C7B C8B 168(4) . . . . ?
C5 C6B C7B C8B -5(5) . . . . ?
C5 C4 N2B N3B 4.5(15) . . . . ?
C1 C4 N2B N3B 178.0(9) . . . . ?
C5 C4 N2B Zn1 176.9(7) . . . . ?
C1 C4 N2B Zn1 -9.6(15) . . . . ?
C4 N2B N3B C6B -1(3) . . . . ?
Zn1 N2B N3B C6B -171(3) . . . . ?
C4 N2B N3B C11B -174.7(13) . . . . ?
Zn1 N2B N3B C11B 15(2) . . . . ?
C5 C6B N3B N2B -3(4) . . . . ?
C7B C6B N3B N2B -177(3) . . . . ?
C5 C6B N3B C11B 169.1(19) . . . . ?
C7B C6B N3B C11B -4(6) . . . . ?
N2B N3B C11B C12B 82.8(16) . . . . ?
C6B N3B C11B C12B -89(4) . . . . ?
N3B C11B C12B C13B -47.8(14) . . . . ?
C11B C12B C13B B1B -78.8(12) . . . . ?
C12B C13B B1B C18B -168.3(9) . . . . ?
C12B C13B B1B C14B -41.0(13) . . . . ?
C18B B1B C14B C21B -57.1(12) . . . . ?
C13B B1B C14B C21B 170.7(10) . . . . ?
C18B B1B C14B C15B 65.1(12) . . . . ?
C13B B1B C14B C15B -67.1(13) . . . . ?
C21B C14B C15B C16B 76.8(16) . . . . ?
B1B C14B C15B C16B -45.7(17) . . . . ?
C14B C15B C16B C17B 37(2) . . . . ?
C15B C16B C17B C18B -44(2) . . . . ?
C16B C17B C18B C19B -68.7(18) . . . . ?
C16B C17B C18B B1B 61.7(17) . . . . ?
C14B B1B C18B C17B -77.2(13) . . . . ?
C13B B1B C18B C17B 55.9(15) . . . . ?
C14B B1B C18B C19B 57.2(12) . . . . ?
C13B B1B C18B C19B -169.7(10) . . . . ?
C17B C18B C19B C20B 76.6(15) . . . . ?
B1B C18B C19B C20B -51.4(15) . . . . ?
C18B C19B C20B C21B 41.6(15) . . . . ?
C19B C20B C21B C14B -41.0(14) . . . . ?
C15B C14B C21B C20B -67.3(13) . . . . ?
B1B C14B C21B C20B 51.4(14) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C28 180(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C28 C24 C25 C26 -180(3) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C28B C22B C23B C24B -176(3) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C28B C22B C27B C26B 176(3) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK3155_0m
_database_code_depnum_ccdc_archive 'CCDC 1884221'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT090_JK3155_0m           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.22 Note  
RESPONSE: The best resolution achievable with copper wavelength on this 
instrument is 0.78, or 79.95 degrees, due to instrument geometry constraints. 
99.1% of independent reflections to this resolution have been collected. 
The clearly resolved disorder requires the use of a larger than usual 
number of parameters. Careful use of restraints has been made to asure an 
acceptable data to parameter ratio (10.29 including all independent reflections 
(Friedel pairs counted separately) and restraints). 

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H65 B2 Fe N5, 0.892(C7 H8)'
_chemical_formula_sum            'C47.24 H72.13 B2 Fe N5'
_chemical_formula_weight         787.61

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.0995(5)
_cell_length_b                   16.0995(5)
_cell_length_c                   16.3816(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4246.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8849
_cell_measurement_theta_min      3.8830
_cell_measurement_theta_max      66.1580

_exptl_crystal_description       cube
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.132
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4269
_exptl_absorpt_correction_T_max  0.5259
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30458
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.850
_diffrn_reflns_theta_max         79.949
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4559
_reflns_number_gt                3416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    .
_computing_structure_refinement  
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure is isotypic to its zinc counterpart and was solved by isomorphous 
replacement, followed by inversion to the enantiomorph space group. Refined as 
a 2-component inversion twin. 

The ligand side arm and the immediately adjacent part of the chelating 
ligand (including the tert-butyl group) are disordered over two alternative 
positions, wrapping around the iron center clockwise or anticlockwise. 
The two disordered moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.554(6) to 0.446(6). 

A toluene solvate molecule is partially occupied and disordered around a 
two fold axis over four orientations (each two related by the two fold axis). 
Each benzene ring was constrained to resemble an ideal hexagon (AFIX 66). The 
methyl C-C bond distance was restrained to 1.53(2) Angstrom. The lesser 
occupied moiety was restrained to be close to planar, and Uij components of 
ADPs for disordered atoms closer to each other than 2.0 Angstrom were 
restrained to be similar. Subject to these conditions the occupancy rates 
refined to two times 0.333(12) and two times 0.113(12), for a total occupancy 
for the site of 0.892. No indication for additional electron density at this 
site was found.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.390(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4559
_refine_ls_number_parameters     508
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21960(4) 0.21960(4) 0.000000 0.0544(3) Uani 1 2 d S T P . .
N1 N 0.3153(2) 0.3153(2) 0.000000 0.0514(10) Uani 1 2 d S T P B .
C1 C 0.3190(3) 0.3704(3) 0.0615(2) 0.0504(9) Uani 1 1 d . . . . .
C2 C 0.3796(3) 0.4318(3) 0.0634(3) 0.0565(10) Uani 1 1 d . . . . .
H2 H 0.382261 0.470210 0.107327 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4356(3) 0.4356(3) 0.000000 0.0581(14) Uani 1 2 d S T P . .
H3 H 0.477342 0.477344 -0.000001 0.070 Uiso 1 2 calc R U P . .
C4 C 0.2548(3) 0.3568(3) 0.1228(3) 0.0538(10) Uani 1 1 d D U . . .
C5 C 0.2335(3) 0.3976(3) 0.1945(3) 0.0591(11) Uani 1 1 d D U . . .
H5 H 0.259590 0.445542 0.216448 0.071 Uiso 1 1 calc R U . A 1
C6 C 0.1679(18) 0.3556(19) 0.2273(16) 0.062(2) Uani 0.554(6) 1 d D U P B 1
C7 C 0.1163(14) 0.3741(14) 0.3023(12) 0.072(3) Uani 0.554(6) 1 d D U P B 1
C8 C 0.1641(18) 0.4387(14) 0.3513(15) 0.089(6) Uani 0.554(6) 1 d D U P B 1
H8A H 0.131962 0.454029 0.399886 0.134 Uiso 0.554(6) 1 calc R U P B 1
H8B H 0.173287 0.488145 0.317607 0.134 Uiso 0.554(6) 1 calc R U P B 1
H8C H 0.217731 0.415579 0.368100 0.134 Uiso 0.554(6) 1 calc R U P B 1
C9 C 0.0315(13) 0.4067(16) 0.2796(18) 0.095(6) Uani 0.554(6) 1 d D U P B 1
H9A H 0.001458 0.422680 0.329178 0.142 Uiso 0.554(6) 1 calc R U P B 1
H9B H 0.000405 0.363403 0.250764 0.142 Uiso 0.554(6) 1 calc R U P B 1
H9C H 0.037636 0.455315 0.244027 0.142 Uiso 0.554(6) 1 calc R U P B 1
C10 C 0.1097(18) 0.2971(16) 0.3573(17) 0.097(6) Uani 0.554(6) 1 d D U P B 1
H10A H 0.083380 0.312435 0.409027 0.145 Uiso 0.554(6) 1 calc R U P B 1
H10B H 0.165434 0.275062 0.367898 0.145 Uiso 0.554(6) 1 calc R U P B 1
H10C H 0.076178 0.254597 0.329892 0.145 Uiso 0.554(6) 1 calc R U P B 1
N2 N 0.2106(9) 0.2876(9) 0.1122(11) 0.054(3) Uani 0.554(6) 1 d D U P B 1
N3 N 0.1585(8) 0.2891(9) 0.1764(10) 0.060(2) Uani 0.554(6) 1 d D U P B 1
C11 C 0.1104(6) 0.2137(6) 0.1861(6) 0.065(2) Uani 0.554(6) 1 d D U P B 1
H11A H 0.093054 0.193691 0.131567 0.078 Uiso 0.554(6) 1 calc R U P B 1
H11B H 0.059427 0.226582 0.217531 0.078 Uiso 0.554(6) 1 calc R U P B 1
C12 C 0.1572(6) 0.1448(6) 0.2293(5) 0.074(2) Uani 0.554(6) 1 d D U P B 1
H12A H 0.120182 0.095814 0.233192 0.089 Uiso 0.554(6) 1 calc R U P B 1
H12B H 0.169437 0.163285 0.285627 0.089 Uiso 0.554(6) 1 calc R U P B 1
C13 C 0.2380(11) 0.1177(10) 0.1896(10) 0.073(4) Uani 0.554(6) 1 d D U P B 1
H13A H 0.267199 0.081767 0.229405 0.088 Uiso 0.554(6) 1 calc R U P B 1
H13B H 0.272417 0.168111 0.182630 0.088 Uiso 0.554(6) 1 calc R U P B 1
B1 B 0.2380(7) 0.0699(7) 0.1044(6) 0.064(2) Uani 0.554(6) 1 d D U P B 1
H1 H 0.226604 0.112832 0.061780 0.077 Uiso 0.554(6) 1 calc R U P B 1
C14 C 0.1692(8) -0.0017(6) 0.0918(7) 0.065(3) Uani 0.554(6) 1 d D U P B 1
H14 H 0.113916 0.023136 0.105420 0.078 Uiso 0.554(6) 1 calc R U P B 1
C15 C 0.1864(9) -0.0710(7) 0.1551(8) 0.091(3) Uani 0.554(6) 1 d D U P B 1
H15A H 0.179426 -0.047312 0.210410 0.109 Uiso 0.554(6) 1 calc R U P B 1
H15B H 0.143815 -0.114851 0.148263 0.109 Uiso 0.554(6) 1 calc R U P B 1
C16 C 0.2704(11) -0.1107(10) 0.1502(12) 0.099(4) Uani 0.554(6) 1 d D U P B 1
H16A H 0.270956 -0.150782 0.104373 0.119 Uiso 0.554(6) 1 calc R U P B 1
H16B H 0.280871 -0.142056 0.201164 0.119 Uiso 0.554(6) 1 calc R U P B 1
C17 C 0.3391(11) -0.0487(11) 0.1380(11) 0.100(4) Uani 0.554(6) 1 d D U P B 1
H17A H 0.388835 -0.079367 0.119125 0.120 Uiso 0.554(6) 1 calc R U P B 1
H17B H 0.352792 -0.024605 0.191958 0.120 Uiso 0.554(6) 1 calc R U P B 1
C18 C 0.3240(7) 0.0245(8) 0.0776(7) 0.084(3) Uani 0.554(6) 1 d D U P B 1
H18 H 0.370195 0.065327 0.084846 0.101 Uiso 0.554(6) 1 calc R U P B 1
C19 C 0.3224(10) -0.0015(10) -0.0121(10) 0.075(4) Uani 0.554(6) 1 d D U P B 1
H19A H 0.374471 -0.031488 -0.024968 0.090 Uiso 0.554(6) 1 calc R U P B 1
H19B H 0.320567 0.049006 -0.046558 0.090 Uiso 0.554(6) 1 calc R U P B 1
C20 C 0.2478(6) -0.0575(7) -0.0339(6) 0.074(2) Uani 0.554(6) 1 d D U P B 1
H20A H 0.241618 -0.058333 -0.094002 0.089 Uiso 0.554(6) 1 calc R U P B 1
H20B H 0.260507 -0.114865 -0.016102 0.089 Uiso 0.554(6) 1 calc R U P B 1
C21 C 0.1649(6) -0.0315(6) 0.0037(6) 0.069(2) Uani 0.554(6) 1 d D U P B 1
H21A H 0.140885 0.013480 -0.030023 0.083 Uiso 0.554(6) 1 calc R U P B 1
H21B H 0.126405 -0.079379 0.001059 0.083 Uiso 0.554(6) 1 calc R U P B 1
C6B C 0.164(2) 0.355(2) 0.224(2) 0.063(3) Uani 0.446(6) 1 d D U P B 2
C7B C 0.1158(18) 0.3765(17) 0.3007(15) 0.072(3) Uani 0.446(6) 1 d D U P B 2
C8B C 0.153(2) 0.4554(14) 0.3370(18) 0.073(5) Uani 0.446(6) 1 d D U P B 2
H8D H 0.123774 0.469485 0.387575 0.109 Uiso 0.446(6) 1 calc R U P B 2
H8E H 0.147383 0.501086 0.297905 0.109 Uiso 0.446(6) 1 calc R U P B 2
H8F H 0.212034 0.446220 0.348886 0.109 Uiso 0.446(6) 1 calc R U P B 2
C9B C 0.0240(19) 0.386(2) 0.283(3) 0.094(6) Uani 0.446(6) 1 d D U P B 2
H9D H -0.004189 0.407032 0.332024 0.140 Uiso 0.446(6) 1 calc R U P B 2
H9E H 0.000587 0.331707 0.268452 0.140 Uiso 0.446(6) 1 calc R U P B 2
H9F H 0.016094 0.424879 0.238011 0.140 Uiso 0.446(6) 1 calc R U P B 2
C10B C 0.1259(18) 0.3090(16) 0.3666(18) 0.069(4) Uani 0.446(6) 1 d D U P B 2
H10D H 0.098987 0.257641 0.348275 0.103 Uiso 0.446(6) 1 calc R U P B 2
H10E H 0.100006 0.327792 0.417481 0.103 Uiso 0.446(6) 1 calc R U P B 2
H10F H 0.185096 0.298537 0.375962 0.103 Uiso 0.446(6) 1 calc R U P B 2
N2B N 0.1954(11) 0.2990(12) 0.1069(15) 0.054(3) Uani 0.446(6) 1 d D U P B 2
N3B N 0.1392(9) 0.2950(11) 0.1679(12) 0.057(3) Uani 0.446(6) 1 d D U P B 2
C11B C 0.0669(7) 0.2402(7) 0.1579(7) 0.061(2) Uani 0.446(6) 1 d D U P B 2
H11C H 0.046257 0.224561 0.212742 0.073 Uiso 0.446(6) 1 calc R U P B 2
H11D H 0.085114 0.188731 0.130209 0.073 Uiso 0.446(6) 1 calc R U P B 2
C12B C -0.0043(7) 0.2779(8) 0.1098(7) 0.066(3) Uani 0.446(6) 1 d D U P B 2
H12C H -0.046587 0.234299 0.100387 0.080 Uiso 0.446(6) 1 calc R U P B 2
H12D H -0.030355 0.321886 0.143308 0.080 Uiso 0.446(6) 1 calc R U P B 2
C13B C 0.0199(10) 0.3144(13) 0.0289(11) 0.061(4) Uani 0.446(6) 1 d D U P B 2
H13C H 0.068898 0.350168 0.038835 0.073 Uiso 0.446(6) 1 calc R U P B 2
H13D H -0.025934 0.351789 0.012225 0.073 Uiso 0.446(6) 1 calc R U P B 2
B1B B 0.0415(7) 0.2577(7) -0.0488(7) 0.056(3) Uani 0.446(6) 1 d D U P B 2
H1B H 0.093721 0.227141 -0.034979 0.067 Uiso 0.446(6) 1 calc R U P B 2
C14B C -0.0268(8) 0.1875(8) -0.0732(10) 0.068(3) Uani 0.446(6) 1 d D U P B 2
H14B H -0.038815 0.153238 -0.023689 0.082 Uiso 0.446(6) 1 calc R U P B 2
C15B C -0.1074(7) 0.2344(8) -0.0974(9) 0.073(3) Uani 0.446(6) 1 d D U P B 2
H15C H -0.132697 0.258181 -0.047484 0.088 Uiso 0.446(6) 1 calc R U P B 2
H15D H -0.147406 0.193958 -0.120455 0.088 Uiso 0.446(6) 1 calc R U P B 2
C16B C -0.0938(11) 0.3057(11) -0.1607(14) 0.085(4) Uani 0.446(6) 1 d D U P B 2
H16C H -0.094647 0.280705 -0.215886 0.102 Uiso 0.446(6) 1 calc R U P B 2
H16D H -0.141922 0.343777 -0.157110 0.102 Uiso 0.446(6) 1 calc R U P B 2
C17B C -0.0169(9) 0.3567(9) -0.1538(11) 0.075(4) Uani 0.446(6) 1 d D U P B 2
H17C H -0.025766 0.399930 -0.111720 0.090 Uiso 0.446(6) 1 calc R U P B 2
H17D H -0.007307 0.385321 -0.206471 0.090 Uiso 0.446(6) 1 calc R U P B 2
C18B C 0.0599(8) 0.3080(7) -0.1321(7) 0.068(3) Uani 0.446(6) 1 d D U P B 2
H18B H 0.104212 0.349514 -0.119252 0.081 Uiso 0.446(6) 1 calc R U P B 2
C19B C 0.0936(11) 0.2531(11) -0.1994(11) 0.062(4) Uani 0.446(6) 1 d D U P B 2
H19C H 0.149979 0.234405 -0.183928 0.074 Uiso 0.446(6) 1 calc R U P B 2
H19D H 0.098688 0.286553 -0.249853 0.074 Uiso 0.446(6) 1 calc R U P B 2
C20B C 0.0397(8) 0.1758(8) -0.2180(7) 0.069(3) Uani 0.446(6) 1 d D U P B 2
H20C H 0.073057 0.136546 -0.250935 0.083 Uiso 0.446(6) 1 calc R U P B 2
H20D H -0.008204 0.193383 -0.251728 0.083 Uiso 0.446(6) 1 calc R U P B 2
C21B C 0.0060(8) 0.1287(7) -0.1416(7) 0.067(3) Uani 0.446(6) 1 d D U P B 2
H21C H -0.039574 0.091371 -0.158830 0.080 Uiso 0.446(6) 1 calc R U P B 2
H21D H 0.050983 0.093787 -0.118832 0.080 Uiso 0.446(6) 1 calc R U P B 2
C22 C -0.1724(14) -0.1747(15) -0.0141(12) 0.080(4) Uani 0.333(12) 1 d G U P C
-1
H22 H -0.213575 -0.216286 -0.021158 0.096 Uiso 0.333(12) 1 calc R U P C -1
C23 C -0.1102(15) -0.1852(13) 0.0439(12) 0.081(4) Uani 0.333(12) 1 d DG U P C
-1
H23 H -0.108968 -0.233975 0.076479 0.097 Uiso 0.333(12) 1 calc R U P C -1
C24 C -0.0499(14) -0.1243(16) 0.0542(15) 0.079(4) Uani 0.333(12) 1 d DG U P C
-1
C25 C -0.0517(16) -0.0529(16) 0.0065(19) 0.077(3) Uani 0.333(12) 1 d DG U P C
-1
H25 H -0.010512 -0.011299 0.013566 0.093 Uiso 0.333(12) 1 calc R U P C -1
C26 C -0.1139(17) -0.0424(15) -0.0515(17) 0.071(4) Uani 0.333(12) 1 d G U P C
-1
H26 H -0.115118 0.006392 -0.084071 0.085 Uiso 0.333(12) 1 calc R U P C -1
C27 C -0.1742(13) -0.1033(17) -0.0618(12) 0.079(4) Uani 0.333(12) 1 d G U P C
-1
H27 H -0.216649 -0.096100 -0.101434 0.095 Uiso 0.333(12) 1 calc R U P C -1
C28 C 0.0143(17) -0.135(2) 0.1204(16) 0.145(9) Uani 0.333(12) 1 d D U P C -1
H28A H 0.050407 -0.182073 0.106948 0.218 Uiso 0.333(12) 1 calc R U P C -1
H28B H -0.013564 -0.145602 0.172570 0.218 Uiso 0.333(12) 1 calc R U P C -1
H28C H 0.047755 -0.084365 0.124718 0.218 Uiso 0.333(12) 1 calc R U P C -1
C22B C -0.188(2) -0.153(3) -0.002(3) 0.081(5) Uani 0.113(12) 1 d DG U P D -2
C23B C -0.132(3) -0.167(3) 0.062(3) 0.082(5) Uani 0.113(12) 1 d DG U P D -2
H23B H -0.143451 -0.208157 0.101376 0.098 Uiso 0.113(12) 1 calc R U P D -2
C24B C -0.060(3) -0.120(4) 0.067(4) 0.081(4) Uani 0.113(12) 1 d G U P D -2
H24B H -0.021517 -0.129574 0.110279 0.098 Uiso 0.113(12) 1 calc R U P D -2
C25B C -0.043(3) -0.059(4) 0.009(5) 0.077(4) Uani 0.113(12) 1 d G U P D -2
H25B H 0.006759 -0.027554 0.012406 0.093 Uiso 0.113(12) 1 calc R U P D -2
C26B C -0.098(3) -0.046(4) -0.055(4) 0.075(4) Uani 0.113(12) 1 d G U P D -2
H26B H -0.086898 -0.004118 -0.094371 0.090 Uiso 0.113(12) 1 calc R U P D -2
C27B C -0.171(3) -0.092(4) -0.060(3) 0.078(4) Uani 0.113(12) 1 d DG U P D -2
H27B H -0.208833 -0.082700 -0.103275 0.094 Uiso 0.113(12) 1 calc R U P D -2
C28B C -0.267(3) -0.202(3) -0.008(4) 0.099(10) Uani 0.113(12) 1 d D U P D -2
H28D H -0.282718 -0.222252 0.046523 0.148 Uiso 0.113(12) 1 calc R U P D -2
H28E H -0.258908 -0.249300 -0.044523 0.148 Uiso 0.113(12) 1 calc R U P D -2
H28F H -0.311397 -0.166343 -0.029173 0.148 Uiso 0.113(12) 1 calc R U P D -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.145(17) 7 ?
Fe1 N2 2.145(17) . ?
Fe1 N1 2.178(5) . ?
Fe1 N2B 2.20(2) 7 ?
Fe1 N2B 2.20(2) . ?
N1 C1 1.345(5) . ?
N1 C1 1.345(5) 7 ?
C1 C2 1.388(6) . ?
C1 C4 1.458(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 N2 1.333(13) . ?
C4 N2B 1.360(15) . ?
C4 C5 1.388(6) . ?
C5 C6 1.364(13) . ?
C5 C6B 1.405(16) . ?
C5 H5 0.9500 . ?
C6 N3 1.365(13) . ?
C6 C7 1.512(13) . ?
C7 C9 1.509(16) . ?
C7 C8 1.523(16) . ?
C7 C10 1.536(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 N3 1.346(12) . ?
N3 C11 1.449(14) . ?
C11 C12 1.515(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.594(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B1 C14 1.612(13) . ?
B1 C18 1.626(14) . ?
B1 H1 1.0000 . ?
C14 C21 1.522(14) . ?
C14 C15 1.548(13) . ?
C14 H14 1.0000 . ?
C15 C16 1.499(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.50(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.558(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(18) . ?
C18 H18 1.0000 . ?
C19 C20 1.543(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C6B N3B 1.386(16) . ?
C6B C7B 1.515(16) . ?
C7B C9B 1.513(19) . ?
C7B C8B 1.526(18) . ?
C7B C10B 1.541(18) . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
N2B N3B 1.349(15) . ?
N3B C11B 1.470(15) . ?
C11B C12B 1.517(15) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.50(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B B1B 1.60(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
B1B C18B 1.616(14) . ?
B1B C14B 1.627(16) . ?
B1B H1B 1.0000 . ?
C14B C15B 1.553(17) . ?
C14B C21B 1.558(16) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.563(19) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.490(19) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.506(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.51(2) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.55(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.560(15) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C28 1.51(2) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C22B C28B 1.51(2) . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 143.5(6) 7 . ?
N2 Fe1 N1 71.8(3) 7 . ?
N2 Fe1 N1 71.8(3) . . ?
N2 Fe1 N2B 8.2(11) 7 7 ?
N2 Fe1 N2B 144.2(4) . 7 ?
N1 Fe1 N2B 73.4(4) . 7 ?
N1 Fe1 N2B 73.4(4) . . ?
N2B Fe1 N2B 146.9(8) 7 . ?
C1 N1 C1 120.1(5) . 7 ?
C1 N1 Fe1 119.9(3) . . ?
C1 N1 Fe1 119.9(3) 7 . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 C4 112.6(4) . . ?
C2 C1 C4 126.2(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C2 120.7(6) 7 . ?
C2 C3 H3 119.7 7 . ?
C2 C3 H3 119.7 . . ?
N2 C4 C5 111.9(8) . . ?
N2B C4 C5 108.2(10) . . ?
N2 C4 C1 114.5(8) . . ?
N2B C4 C1 118.0(10) . . ?
C5 C4 C1 133.3(4) . . ?
C6 C5 C4 106.9(8) . . ?
C4 C5 C6B 104.8(9) . . ?
C6 C5 H5 126.6 . . ?
C4 C5 H5 126.6 . . ?
C5 C6 N3 103.5(10) . . ?
C5 C6 C7 130.4(13) . . ?
N3 C6 C7 126.1(12) . . ?
C9 C7 C6 111.4(16) . . ?
C9 C7 C8 110.4(16) . . ?
C6 C7 C8 106.6(15) . . ?
C9 C7 C10 111.3(16) . . ?
C6 C7 C10 110.8(16) . . ?
C8 C7 C10 106.1(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 N2 N3 102.5(11) . . ?
C4 N2 Fe1 120.1(10) . . ?
N3 N2 Fe1 136.2(9) . . ?
N2 N3 C6 115.0(11) . . ?
N2 N3 C11 113.8(11) . . ?
C6 N3 C11 130.5(12) . . ?
N3 C11 C12 113.5(9) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 115.9(9) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 B1 120.9(12) . . ?
C12 C13 H13A 107.1 . . ?
B1 C13 H13A 107.1 . . ?
C12 C13 H13B 107.1 . . ?
B1 C13 H13B 107.1 . . ?
H13A C13 H13B 106.8 . . ?
C13 B1 C14 117.2(10) . . ?
C13 B1 C18 117.0(10) . . ?
C14 B1 C18 103.3(9) . . ?
C13 B1 H1 106.2 . . ?
C14 B1 H1 106.2 . . ?
C18 B1 H1 106.2 . . ?
C21 C14 C15 114.5(9) . . ?
C21 C14 B1 112.2(9) . . ?
C15 C14 B1 107.8(9) . . ?
C21 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
B1 C14 H14 107.3 . . ?
C16 C15 C14 115.7(11) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 112.8(11) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 118.1(12) . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
C16 C17 H17B 107.8 . . ?
C18 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 C17 114.0(12) . . ?
C19 C18 B1 111.6(10) . . ?
C17 C18 B1 107.6(10) . . ?
C19 C18 H18 107.8 . . ?
C17 C18 H18 107.8 . . ?
B1 C18 H18 107.8 . . ?
C18 C19 C20 113.3(12) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 115.2(9) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C14 C21 C20 115.4(9) . . ?
C14 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C14 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N3B C6B C5 109.8(13) . . ?
N3B C6B C7B 124.4(15) . . ?
C5 C6B C7B 125.3(16) . . ?
C9B C7B C6B 111(2) . . ?
C9B C7B C8B 112(2) . . ?
C6B C7B C8B 108.4(18) . . ?
C9B C7B C10B 107.8(19) . . ?
C6B C7B C10B 111(2) . . ?
C8B C7B C10B 105.8(17) . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7B C9B H9D 109.5 . . ?
C7B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3B N2B C4 111.2(14) . . ?
N3B N2B Fe1 132.9(11) . . ?
C4 N2B Fe1 115.2(11) . . ?
N2B N3B C6B 105.6(13) . . ?
N2B N3B C11B 118.5(13) . . ?
C6B N3B C11B 135.5(14) . . ?
N3B C11B C12B 114.6(11) . . ?
N3B C11B H11C 108.6 . . ?
C12B C11B H11C 108.6 . . ?
N3B C11B H11D 108.6 . . ?
C12B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C13B C12B C11B 114.8(10) . . ?
C13B C12B H12C 108.6 . . ?
C11B C12B H12C 108.6 . . ?
C13B C12B H12D 108.6 . . ?
C11B C12B H12D 108.6 . . ?
H12C C12B H12D 107.5 . . ?
C12B C13B B1B 122.2(15) . . ?
C12B C13B H13C 106.8 . . ?
B1B C13B H13C 106.8 . . ?
C12B C13B H13D 106.8 . . ?
B1B C13B H13D 106.8 . . ?
H13C C13B H13D 106.6 . . ?
C13B B1B C18B 115.1(11) . . ?
C13B B1B C14B 116.4(11) . . ?
C18B B1B C14B 105.3(10) . . ?
C13B B1B H1B 106.4 . . ?
C18B B1B H1B 106.4 . . ?
C14B B1B H1B 106.4 . . ?
C15B C14B C21B 113.3(12) . . ?
C15B C14B B1B 106.9(10) . . ?
C21B C14B B1B 111.7(10) . . ?
C15B C14B H14B 108.3 . . ?
C21B C14B H14B 108.3 . . ?
B1B C14B H14B 108.3 . . ?
C14B C15B C16B 114.1(12) . . ?
C14B C15B H15C 108.7 . . ?
C16B C15B H15C 108.7 . . ?
C14B C15B H15D 108.7 . . ?
C16B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C17B C16B C15B 118.2(13) . . ?
C17B C16B H16C 107.8 . . ?
C15B C16B H16C 107.8 . . ?
C17B C16B H16D 107.8 . . ?
C15B C16B H16D 107.8 . . ?
H16C C16B H16D 107.1 . . ?
C16B C17B C18B 114.4(12) . . ?
C16B C17B H17C 108.7 . . ?
C18B C17B H17C 108.7 . . ?
C16B C17B H17D 108.7 . . ?
C18B C17B H17D 108.7 . . ?
H17C C17B H17D 107.6 . . ?
C17B C18B C19B 115.2(12) . . ?
C17B C18B B1B 108.1(11) . . ?
C19B C18B B1B 112.8(11) . . ?
C17B C18B H18B 106.7 . . ?
C19B C18B H18B 106.7 . . ?
B1B C18B H18B 106.7 . . ?
C18B C19B C20B 114.3(13) . . ?
C18B C19B H19C 108.7 . . ?
C20B C19B H19C 108.7 . . ?
C18B C19B H19D 108.7 . . ?
C20B C19B H19D 108.7 . . ?
H19C C19B H19D 107.6 . . ?
C19B C20B C21B 115.3(11) . . ?
C19B C20B H20C 108.4 . . ?
C21B C20B H20C 108.4 . . ?
C19B C20B H20D 108.4 . . ?
C21B C20B H20D 108.4 . . ?
H20C C20B H20D 107.5 . . ?
C14B C21B C20B 113.5(10) . . ?
C14B C21B H21C 108.9 . . ?
C20B C21B H21C 108.9 . . ?
C14B C21B H21D 108.9 . . ?
C20B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C28 119.0(10) . . ?
C25 C24 C28 120.9(10) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23B C22B C27B 120.0 . . ?
C23B C22B C28B 120.7(11) . . ?
C27B C22B C28B 119.3(11) . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C22B C28B H28D 109.5 . . ?
C22B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C22B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 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
C1 N1 C1 C2 -0.4(3) 7 . . . ?
Fe1 N1 C1 C2 179.6(3) . . . . ?
C1 N1 C1 C4 -179.7(4) 7 . . . ?
Fe1 N1 C1 C4 0.3(4) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
C4 C1 C2 C3 180.0(4) . . . . ?
C1 C2 C3 C2 -0.3(3) . . . 7 ?
N1 C1 C4 N2 7.3(11) . . . . ?
C2 C1 C4 N2 -172.0(10) . . . . ?
N1 C1 C4 N2B -7.2(13) . . . . ?
C2 C1 C4 N2B 173.4(12) . . . . ?
N1 C1 C4 C5 -178.7(5) . . . . ?
C2 C1 C4 C5 2.0(9) . . . . ?
N2 C4 C5 C6 -5(2) . . . . ?
C1 C4 C5 C6 -179(2) . . . . ?
N2B C4 C5 C6B 6(3) . . . . ?
C1 C4 C5 C6B 178(2) . . . . ?
C4 C5 C6 N3 4(3) . . . . ?
C4 C5 C6 C7 -176(3) . . . . ?
C5 C6 C7 C9 106(4) . . . . ?
N3 C6 C7 C9 -75(4) . . . . ?
C5 C6 C7 C8 -15(4) . . . . ?
N3 C6 C7 C8 164(3) . . . . ?
C5 C6 C7 C10 -130(4) . . . . ?
N3 C6 C7 C10 49(4) . . . . ?
C5 C4 N2 N3 3.3(14) . . . . ?
C1 C4 N2 N3 178.6(8) . . . . ?
C5 C4 N2 Fe1 172.7(8) . . . . ?
C1 C4 N2 Fe1 -12.0(15) . . . . ?
C4 N2 N3 C6 0(3) . . . . ?
Fe1 N2 N3 C6 -167(2) . . . . ?
C4 N2 N3 C11 -171.8(13) . . . . ?
Fe1 N2 N3 C11 22(2) . . . . ?
C5 C6 N3 N2 -3(3) . . . . ?
C7 C6 N3 N2 178(3) . . . . ?
C5 C6 N3 C11 167.0(16) . . . . ?
C7 C6 N3 C11 -12(5) . . . . ?
N2 N3 C11 C12 81.8(13) . . . . ?
C6 N3 C11 C12 -88(3) . . . . ?
N3 C11 C12 C13 -57.9(13) . . . . ?
C11 C12 C13 B1 -68.8(15) . . . . ?
C12 C13 B1 C14 -42.4(16) . . . . ?
C12 C13 B1 C18 -165.8(11) . . . . ?
C13 B1 C14 C21 169.5(10) . . . . ?
C18 B1 C14 C21 -60.3(11) . . . . ?
C13 B1 C14 C15 -63.5(13) . . . . ?
C18 B1 C14 C15 66.7(11) . . . . ?
C21 C14 C15 C16 66.7(16) . . . . ?
B1 C14 C15 C16 -59.0(15) . . . . ?
C14 C15 C16 C17 43.3(19) . . . . ?
C15 C16 C17 C18 -41(2) . . . . ?
C16 C17 C18 C19 -71.4(18) . . . . ?
C16 C17 C18 B1 53.0(17) . . . . ?
C13 B1 C18 C19 -167.0(11) . . . . ?
C14 B1 C18 C19 62.7(12) . . . . ?
C13 B1 C18 C17 67.3(14) . . . . ?
C14 B1 C18 C17 -63.0(12) . . . . ?
C17 C18 C19 C20 66.6(15) . . . . ?
B1 C18 C19 C20 -55.6(15) . . . . ?
C18 C19 C20 C21 42.1(15) . . . . ?
C15 C14 C21 C20 -71.4(12) . . . . ?
B1 C14 C21 C20 51.9(12) . . . . ?
C19 C20 C21 C14 -40.5(14) . . . . ?
C4 C5 C6B N3B -6(4) . . . . ?
C4 C5 C6B C7B -179(3) . . . . ?
N3B C6B C7B C9B -45(5) . . . . ?
C5 C6B C7B C9B 127(4) . . . . ?
N3B C6B C7B C8B -169(4) . . . . ?
C5 C6B C7B C8B 3(5) . . . . ?
N3B C6B C7B C10B 75(4) . . . . ?
C5 C6B C7B C10B -113(4) . . . . ?
C5 C4 N2B N3B -4.8(19) . . . . ?
C1 C4 N2B N3B -178.2(11) . . . . ?
C5 C4 N2B Fe1 -176.0(9) . . . . ?
C1 C4 N2B Fe1 10.6(18) . . . . ?
C4 N2B N3B C6B 1(3) . . . . ?
Fe1 N2B N3B C6B 170(3) . . . . ?
C4 N2B N3B C11B 175.4(17) . . . . ?
Fe1 N2B N3B C11B -16(3) . . . . ?
C5 C6B N3B N2B 3(4) . . . . ?
C7B C6B N3B N2B 176(3) . . . . ?
C5 C6B N3B C11B -170(2) . . . . ?
C7B C6B N3B C11B 3(6) . . . . ?
N2B N3B C11B C12B -83.1(18) . . . . ?
C6B N3B C11B C12B 89(4) . . . . ?
N3B C11B C12B C13B 51.1(17) . . . . ?
C11B C12B C13B B1B 74.7(16) . . . . ?
C12B C13B B1B C18B 176.0(11) . . . . ?
C12B C13B B1B C14B 52.0(16) . . . . ?
C13B B1B C14B C15B 63.3(15) . . . . ?
C18B B1B C14B C15B -65.5(13) . . . . ?
C13B B1B C14B C21B -172.3(11) . . . . ?
C18B B1B C14B C21B 58.9(13) . . . . ?
C21B C14B C15B C16B -73.4(16) . . . . ?
B1B C14B C15B C16B 50.1(17) . . . . ?
C14B C15B C16B C17B -37(2) . . . . ?
C15B C16B C17B C18B 40(2) . . . . ?
C16B C17B C18B C19B 71.9(19) . . . . ?
C16B C17B C18B B1B -55.3(18) . . . . ?
C13B B1B C18B C17B -60.9(14) . . . . ?
C14B B1B C18B C17B 68.7(12) . . . . ?
C13B B1B C18B C19B 170.5(11) . . . . ?
C14B B1B C18B C19B -59.9(13) . . . . ?
C17B C18B C19B C20B -71.3(16) . . . . ?
B1B C18B C19B C20B 53.4(15) . . . . ?
C18B C19B C20B C21B -43.1(17) . . . . ?
C15B C14B C21B C20B 68.6(14) . . . . ?
B1B C14B C21B C20B -52.2(15) . . . . ?
C19B C20B C21B C14B 42.6(16) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C28 177(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C28 C24 C25 C26 -177(2) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C28B C22B C23B C24B -179(3) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C28B C22B C27B C26B 179(3) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.051


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK238_0m_fullDisorder
_database_code_depnum_ccdc_archive 'CCDC 1884227'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H65 B2 Fe N5 O2, C5 H12'
_chemical_formula_sum            'C46 H77 B2 Fe N5 O2'
_chemical_formula_weight         809.59

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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8891(4)
_cell_length_b                   17.2913(6)
_cell_length_c                   19.1228(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.835(2)
_cell_angle_gamma                90
_cell_volume                     4576.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      5.4079
_cell_measurement_theta_max      79.7659

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.949
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32363
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.619
_diffrn_reflns_theta_max         80.350
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9656
_reflns_number_gt                7951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Disorder is observed for the borolene side arms and for one solvate 
pentane molecule. For both the geometries of major and minor moieties 
were restrained to be similar, and Uij components of ADPs were restrained 
to be similar for atoms closer to each other than 1.7 Angstrom. The hydroxyl 
O atoms are shared between disordered moieties, but hydroxyl H atoms were 
included in the disorder and their positions atoms were refined, with O-H 
distances restrained to 0.84 Angstrom. The H...B and H...Fe distances of the 
minor moiety hydroxyl H atoms were restrained to be similar to those of the 
major moiety. The borolene disorder was extended to the H atoms of the 
methyl group of C11. Subject to these conditions the pentane occupancy ratio 
refined to 0.700(5) to 0.300(5), the borolene occupancy ratio to 0.9492(12) 
to 0.0508(12). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9656
_refine_ls_number_parameters     772
_refine_ls_number_restraints     929
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20536(2) 0.63809(2) 0.40660(2) 0.02580(10) Uani 1 1 d D . . . .
O1 O 0.31819(9) 0.69939(8) 0.44503(7) 0.0315(3) Uani 1 1 d D . . . .
H1O H 0.3281(17) 0.6939(14) 0.4887(2) 0.047 Uiso 0.9492(12) 1 d D U P A 1
H1OB H 0.3666(15) 0.686(4) 0.424(3) 0.047 Uiso 0.0508(12) 1 d D U P A 2
O2 O 0.07813(9) 0.67743(8) 0.36484(7) 0.0295(3) Uani 1 1 d D . . . .
H2O H 0.0722(16) 0.6726(15) 0.32098(17) 0.044 Uiso 0.9492(12) 1 d D U P A 1
H2OB H 0.0349(12) 0.653(3) 0.384(3) 0.044 Uiso 0.0508(12) 1 d D U P A 2
N1 N 0.22653(10) 0.51701(9) 0.41332(8) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.25512(10) 0.60191(9) 0.30192(8) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.27432(11) 0.63132(8) 0.23909(8) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.17243(11) 0.60510(9) 0.51760(8) 0.0282(3) Uani 1 1 d . . . . .
N5 N 0.13173(11) 0.63420(9) 0.57394(8) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.26534(12) 0.47947(10) 0.36119(10) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.29537(12) 0.40275(11) 0.36832(11) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.324184 0.377124 0.331397 0.035 Uiso 1 1 calc R U . . .
C3 C 0.28212(14) 0.36470(11) 0.43075(11) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.302469 0.312541 0.437174 0.039 Uiso 1 1 calc R U . . .
C4 C 0.23910(14) 0.40304(11) 0.48367(11) 0.0322(4) Uani 1 1 d . . . . .
H4 H 0.227572 0.377111 0.525966 0.039 Uiso 1 1 calc R U . . .
C5 C 0.21329(12) 0.47976(11) 0.47370(10) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.27458(12) 0.52607(10) 0.29829(10) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.30384(12) 0.50705(10) 0.23264(10) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.320569 0.457156 0.216760 0.033 Uiso 1 1 calc R U . . .
C8 C 0.30363(11) 0.57529(10) 0.19528(10) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.33066(13) 0.58830(11) 0.12110(10) 0.0283(4) Uani 1 1 d . . . . .
C10 C 0.42805(17) 0.63065(15) 0.12209(14) 0.0489(6) Uani 1 1 d . . . . .
H10A H 0.444761 0.638613 0.073838 0.073 Uiso 1 1 calc R U . . .
H10B H 0.478311 0.599499 0.147746 0.073 Uiso 1 1 calc R U . . .
H10C H 0.423184 0.680849 0.145326 0.073 Uiso 1 1 calc R U . . .
C11 C 0.25228(19) 0.63196(15) 0.07653(13) 0.0479(6) Uani 1 1 d . . . . .
H11A H 0.269042 0.633964 0.027801 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11B H 0.247108 0.684690 0.094632 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11C H 0.190308 0.605294 0.078520 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11D H 0.201930 0.648668 0.106168 0.072 Uiso 0.0508(12) 1 calc R U P . .
H11E H 0.223864 0.597942 0.039336 0.072 Uiso 0.0508(12) 1 calc R U P . .
H11F H 0.280664 0.677338 0.055449 0.072 Uiso 0.0508(12) 1 calc R U P . .
C12 C 0.34221(17) 0.50935(12) 0.08627(12) 0.0411(5) Uani 1 1 d . . . . .
H12A H 0.281149 0.480826 0.085412 0.062 Uiso 1 1 calc R U . . .
H12B H 0.393173 0.479915 0.113000 0.062 Uiso 1 1 calc R U . . .
H12C H 0.359685 0.516854 0.038146 0.062 Uiso 1 1 calc R U . . .
C13 C 0.17251(13) 0.52815(10) 0.52649(10) 0.0274(4) Uani 1 1 d . . . . .
C14 C 0.13119(14) 0.50833(11) 0.58813(11) 0.0328(4) Uani 1 1 d . . . . .
H14 H 0.122751 0.457793 0.606110 0.039 Uiso 1 1 calc R U . . .
C15 C 0.10519(12) 0.57723(11) 0.61749(10) 0.0281(4) Uani 1 1 d . . . . .
C16 C 0.05689(14) 0.58959(12) 0.68508(10) 0.0317(4) Uani 1 1 d . . . . .
C17 C 0.12004(16) 0.63881(15) 0.73684(12) 0.0455(6) Uani 1 1 d . . . . .
H17A H 0.185053 0.616482 0.743128 0.068 Uiso 1 1 calc R U . . .
H17B H 0.091784 0.639985 0.782090 0.068 Uiso 1 1 calc R U . . .
H17C H 0.123869 0.691565 0.718563 0.068 Uiso 1 1 calc R U . . .
C18 C -0.04346(14) 0.62505(14) 0.66965(13) 0.0409(5) Uani 1 1 d . . . . .
H18A H -0.037150 0.677685 0.651582 0.061 Uiso 1 1 calc R U . . .
H18B H -0.076552 0.626670 0.712908 0.061 Uiso 1 1 calc R U . . .
H18C H -0.081029 0.593537 0.634560 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0426(2) 0.50963(15) 0.71785(14) 0.0562(7) Uani 1 1 d . . . . .
H19A H -0.000030 0.478299 0.685688 0.084 Uiso 1 1 calc R U . . .
H19B H 0.013334 0.515815 0.762396 0.084 Uiso 1 1 calc R U . . .
H19C H 0.105282 0.483815 0.726335 0.084 Uiso 1 1 calc R U . . .
C20 C 0.26656(14) 0.71554(10) 0.22842(10) 0.0305(4) Uani 0.9492(12) 1 d D U P A
1
H20A H 0.199768 0.728293 0.209825 0.037 Uiso 0.9492(12) 1 calc R U P A 1
H20B H 0.310524 0.731315 0.192846 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C21 C 0.29132(13) 0.76130(11) 0.29515(10) 0.0270(4) Uani 0.9492(12) 1 d D U P A
1
H21A H 0.240194 0.752191 0.327280 0.032 Uiso 0.9492(12) 1 calc R U P A 1
H21B H 0.290203 0.817020 0.283202 0.032 Uiso 0.9492(12) 1 calc R U P A 1
C22 C 0.38966(13) 0.74242(11) 0.33459(11) 0.0284(4) Uani 0.9492(12) 1 d D U P A
1
H22A H 0.440637 0.773019 0.314176 0.034 Uiso 0.9492(12) 1 calc R U P A 1
H22B H 0.404342 0.686975 0.328154 0.034 Uiso 0.9492(12) 1 calc R U P A 1
B1 B 0.39146(15) 0.76108(13) 0.41784(12) 0.0280(4) Uani 0.9492(12) 1 d D U P A
1
C23 C 0.49526(14) 0.75058(13) 0.46308(12) 0.0324(5) Uani 0.9492(12) 1 d D U P A
1
H23 H 0.518806 0.696813 0.455522 0.039 Uiso 0.9492(12) 1 calc R U P A 1
C24 C 0.48448(16) 0.76118(15) 0.54168(12) 0.0373(5) Uani 0.9492(12) 1 d D U P A
1
H24A H 0.549360 0.757526 0.567200 0.045 Uiso 0.9492(12) 1 calc R U P A 1
H24B H 0.445316 0.717834 0.557754 0.045 Uiso 0.9492(12) 1 calc R U P A 1
C25 C 0.43773(16) 0.83745(14) 0.56226(12) 0.0387(5) Uani 0.9492(12) 1 d D U P A
1
H25A H 0.485984 0.879472 0.561102 0.046 Uiso 0.9492(12) 1 calc R U P A 1
H25B H 0.419554 0.833085 0.611063 0.046 Uiso 0.9492(12) 1 calc R U P A 1
C26 C 0.34751(15) 0.85958(13) 0.51417(12) 0.0363(5) Uani 0.9492(12) 1 d D U P A
1
H26A H 0.292332 0.828314 0.527708 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H26B H 0.332226 0.914557 0.522512 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C27 C 0.35669(14) 0.84828(12) 0.43554(12) 0.0314(4) Uani 0.9492(12) 1 d D U P A
1
H27 H 0.291551 0.856812 0.410276 0.038 Uiso 0.9492(12) 1 calc R U P A 1
C28 C 0.42808(16) 0.90585(13) 0.40568(13) 0.0384(5) Uani 0.9492(12) 1 d D U P A
1
H28A H 0.420883 0.902438 0.353827 0.046 Uiso 0.9492(12) 1 calc R U P A 1
H28B H 0.409753 0.958941 0.418705 0.046 Uiso 0.9492(12) 1 calc R U P A 1
C29 C 0.53513(16) 0.89300(15) 0.43081(13) 0.0415(5) Uani 0.9492(12) 1 d D U P A
1
H29A H 0.547658 0.915752 0.478213 0.050 Uiso 0.9492(12) 1 calc R U P A 1
H29B H 0.575492 0.921234 0.398998 0.050 Uiso 0.9492(12) 1 calc R U P A 1
C30 C 0.56707(14) 0.80758(15) 0.43379(12) 0.0388(5) Uani 0.9492(12) 1 d D U P A
1
H30A H 0.579008 0.790903 0.385755 0.047 Uiso 0.9492(12) 1 calc R U P A 1
H30B H 0.629212 0.804014 0.463030 0.047 Uiso 0.9492(12) 1 calc R U P A 1
C31 C 0.12423(14) 0.71871(11) 0.57985(10) 0.0311(4) Uani 0.9492(12) 1 d D U P A
1
H31A H 0.187612 0.739940 0.598133 0.037 Uiso 0.9492(12) 1 calc R U P A 1
H31B H 0.076689 0.731557 0.613842 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C32 C 0.09353(13) 0.75618(11) 0.51013(10) 0.0271(4) Uani 0.9492(12) 1 d D U P A
1
H32A H 0.146756 0.750808 0.479139 0.032 Uiso 0.9492(12) 1 calc R U P A 1
H32B H 0.083666 0.812125 0.517915 0.032 Uiso 0.9492(12) 1 calc R U P A 1
C33 C 0.00089(13) 0.72267(12) 0.47207(11) 0.0286(4) Uani 0.9492(12) 1 d D U P A
1
H33A H -0.055903 0.747918 0.490253 0.034 Uiso 0.9492(12) 1 calc R U P A 1
H33B H -0.002635 0.666695 0.482429 0.034 Uiso 0.9492(12) 1 calc R U P A 1
B2 B -0.00357(14) 0.73486(13) 0.38751(12) 0.0279(4) Uani 0.9492(12) 1 d D U P A
1
C34 C -0.10632(14) 0.71287(12) 0.34496(12) 0.0310(4) Uani 0.9492(12) 1 d D U P
A 1
H34 H -0.122708 0.658497 0.357238 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C35 C -0.09913(16) 0.71683(13) 0.26522(13) 0.0370(5) Uani 0.9492(12) 1 d D U P
A 1
H35A H -0.054925 0.675488 0.251817 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H35B H -0.163712 0.706006 0.241275 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C36 C -0.06319(16) 0.79438(13) 0.23835(12) 0.0366(5) Uani 0.9492(12) 1 d D U P
A 1
H36A H -0.116889 0.832156 0.236718 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H36B H -0.045003 0.787286 0.189802 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C37 C 0.02365(14) 0.82804(12) 0.28332(12) 0.0337(4) Uani 0.9492(12) 1 d D U P A
1
H37A H 0.082696 0.800984 0.270935 0.040 Uiso 0.9492(12) 1 calc R U P A 1
H37B H 0.030400 0.883176 0.270678 0.040 Uiso 0.9492(12) 1 calc R U P A 1
C38 C 0.01894(15) 0.82261(12) 0.36303(11) 0.0288(4) Uani 0.9492(12) 1 d D U P A
1
H38 H 0.083305 0.838183 0.386105 0.035 Uiso 0.9492(12) 1 calc R U P A 1
C39 C -0.05840(14) 0.87589(12) 0.39064(12) 0.0342(4) Uani 0.9492(12) 1 d D U P
A 1
H39A H -0.050041 0.875918 0.442567 0.041 Uiso 0.9492(12) 1 calc R U P A 1
H39B H -0.046998 0.929317 0.374650 0.041 Uiso 0.9492(12) 1 calc R U P A 1
C40 C -0.16339(15) 0.85358(13) 0.36745(13) 0.0371(5) Uani 0.9492(12) 1 d D U P
A 1
H40A H -0.179011 0.872064 0.318817 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H40B H -0.206565 0.880991 0.397819 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C41 C -0.18552(14) 0.76654(13) 0.37001(12) 0.0357(5) Uani 0.9492(12) 1 d D U P
A 1
H41A H -0.246432 0.756554 0.340691 0.043 Uiso 0.9492(12) 1 calc R U P A 1
H41B H -0.196475 0.752558 0.418915 0.043 Uiso 0.9492(12) 1 calc R U P A 1
C20B C 0.26656(14) 0.71554(10) 0.22842(10) 0.0305(4) Uani 0.0508(12) 1 d D U P
A 2
H20C H 0.240082 0.726010 0.179650 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H20D H 0.331853 0.738772 0.234880 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C21B C 0.2029(16) 0.7529(18) 0.2783(16) 0.029(3) Uani 0.0508(12) 1 d D U P A 2
H21C H 0.204352 0.809964 0.273938 0.034 Uiso 0.0508(12) 1 calc R U P A 2
H21D H 0.223210 0.738456 0.327434 0.034 Uiso 0.0508(12) 1 calc R U P A 2
C22B C 0.1011(15) 0.7206(19) 0.2552(16) 0.030(4) Uani 0.0508(12) 1 d D U P A 2
H22C H 0.105424 0.664158 0.247650 0.036 Uiso 0.0508(12) 1 calc R U P A 2
H22D H 0.076804 0.744773 0.210200 0.036 Uiso 0.0508(12) 1 calc R U P A 2
B1B B 0.0269(14) 0.7375(12) 0.3130(11) 0.031(2) Uani 0.0508(12) 1 d D U P A 2
C23B C -0.0836(17) 0.7094(15) 0.2987(15) 0.032(2) Uani 0.0508(12) 1 d D U P A 2
H23B H -0.084010 0.654091 0.283449 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C24B C -0.139(2) 0.7160(18) 0.3632(17) 0.033(2) Uani 0.0508(12) 1 d D U P A 2
H24C H -0.115105 0.675127 0.396543 0.040 Uiso 0.0508(12) 1 calc R U P A 2
H24D H -0.207638 0.704807 0.349133 0.040 Uiso 0.0508(12) 1 calc R U P A 2
C25B C -0.134(2) 0.7927(18) 0.4021(19) 0.034(2) Uani 0.0508(12) 1 d D U P A 2
H25C H -0.153897 0.784210 0.449907 0.040 Uiso 0.0508(12) 1 calc R U P A 2
H25D H -0.180577 0.828790 0.377722 0.040 Uiso 0.0508(12) 1 calc R U P A 2
C26B C -0.034(2) 0.8313(19) 0.4083(15) 0.032(2) Uani 0.0508(12) 1 d D U P A 2
H26C H -0.042150 0.886887 0.418272 0.038 Uiso 0.0508(12) 1 calc R U P A 2
H26D H 0.004868 0.808586 0.449235 0.038 Uiso 0.0508(12) 1 calc R U P A 2
C27B C 0.025(2) 0.8242(16) 0.3443(14) 0.031(2) Uani 0.0508(12) 1 d D U P A 2
H27B H 0.093334 0.839912 0.358797 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C28B C -0.013(2) 0.8757(16) 0.2822(16) 0.033(3) Uani 0.0508(12) 1 d D U P A 2
H28C H -0.021248 0.929027 0.299449 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H28D H 0.036129 0.877352 0.247448 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C29B C -0.109(2) 0.8478(16) 0.2454(19) 0.034(3) Uani 0.0508(12) 1 d D U P A 2
H29C H -0.117220 0.872273 0.198404 0.041 Uiso 0.0508(12) 1 calc R U P A 2
H29D H -0.161916 0.867082 0.272382 0.041 Uiso 0.0508(12) 1 calc R U P A 2
C30B C -0.122(2) 0.7597(16) 0.2358(15) 0.032(3) Uani 0.0508(12) 1 d D U P A 2
H30C H -0.191626 0.748709 0.225442 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H30D H -0.088774 0.743684 0.194273 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C31B C 0.12423(14) 0.71871(11) 0.57985(10) 0.0311(4) Uani 0.0508(12) 1 d D U P
A 2
H31C H 0.146770 0.734280 0.628304 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H31D H 0.055462 0.733807 0.571490 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C32B C 0.1807(16) 0.7611(19) 0.5303(16) 0.031(3) Uani 0.0508(12) 1 d D U P A 2
H32C H 0.165303 0.816978 0.529623 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H32D H 0.169653 0.740038 0.482095 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C33B C 0.2861(15) 0.746(2) 0.5620(15) 0.032(4) Uani 0.0508(12) 1 d D U P A 2
H33C H 0.293119 0.691323 0.577969 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H33D H 0.302311 0.780069 0.602682 0.039 Uiso 0.0508(12) 1 calc R U P A 2
B2B B 0.3564(16) 0.7628(12) 0.5009(11) 0.034(2) Uani 0.0508(12) 1 d D U P A 2
C34B C 0.4701(18) 0.7542(18) 0.5287(16) 0.037(3) Uani 0.0508(12) 1 d D U P A 2
H34B H 0.479735 0.702763 0.552151 0.044 Uiso 0.0508(12) 1 calc R U P A 2
C35B C 0.493(2) 0.8177(17) 0.5839(16) 0.038(3) Uani 0.0508(12) 1 d D U P A 2
H35C H 0.460383 0.803700 0.626314 0.045 Uiso 0.0508(12) 1 calc R U P A 2
H35D H 0.563231 0.816916 0.597141 0.045 Uiso 0.0508(12) 1 calc R U P A 2
C36B C 0.464(2) 0.9008(17) 0.5643(19) 0.037(3) Uani 0.0508(12) 1 d D U P A 2
H36C H 0.515770 0.923347 0.537788 0.044 Uiso 0.0508(12) 1 calc R U P A 2
H36D H 0.462230 0.931006 0.608078 0.044 Uiso 0.0508(12) 1 calc R U P A 2
C37B C 0.367(2) 0.9111(17) 0.5204(17) 0.036(3) Uani 0.0508(12) 1 d D U P A 2
H37C H 0.314792 0.911707 0.552411 0.043 Uiso 0.0508(12) 1 calc R U P A 2
H37D H 0.367158 0.961891 0.496521 0.043 Uiso 0.0508(12) 1 calc R U P A 2
C38B C 0.346(2) 0.8477(15) 0.4651(14) 0.033(2) Uani 0.0508(12) 1 d D U P A 2
H38B H 0.277227 0.853953 0.445322 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C39B C 0.410(2) 0.849(2) 0.4038(14) 0.035(2) Uani 0.0508(12) 1 d D U P A 2
H39C H 0.404928 0.901105 0.381766 0.042 Uiso 0.0508(12) 1 calc R U P A 2
H39D H 0.384655 0.811299 0.368232 0.042 Uiso 0.0508(12) 1 calc R U P A 2
C40B C 0.519(2) 0.832(2) 0.422(2) 0.039(2) Uani 0.0508(12) 1 d D U P A 2
H40C H 0.551725 0.826268 0.378586 0.046 Uiso 0.0508(12) 1 calc R U P A 2
H40D H 0.549262 0.875062 0.449687 0.046 Uiso 0.0508(12) 1 calc R U P A 2
C41B C 0.531(2) 0.757(2) 0.4652(18) 0.038(3) Uani 0.0508(12) 1 d D U P A 2
H41C H 0.599913 0.750529 0.482015 0.045 Uiso 0.0508(12) 1 calc R U P A 2
H41D H 0.512677 0.712260 0.434188 0.045 Uiso 0.0508(12) 1 calc R U P A 2
C42 C 0.7000(4) 0.5763(3) 0.1747(4) 0.098(2) Uani 0.700(5) 1 d D U P B 1
H42A H 0.647483 0.552685 0.144532 0.146 Uiso 0.700(5) 1 calc R U P B 1
H42B H 0.753051 0.539198 0.182892 0.146 Uiso 0.700(5) 1 calc R U P B 1
H42C H 0.723326 0.622496 0.151616 0.146 Uiso 0.700(5) 1 calc R U P B 1
C43 C 0.6633(6) 0.5988(4) 0.2438(5) 0.092(2) Uani 0.700(5) 1 d D U P B 1
H43A H 0.715796 0.623620 0.274144 0.111 Uiso 0.700(5) 1 calc R U P B 1
H43B H 0.609782 0.636472 0.235800 0.111 Uiso 0.700(5) 1 calc R U P B 1
C44 C 0.6285(4) 0.5286(3) 0.2793(3) 0.0758(13) Uani 0.700(5) 1 d D U P B 1
H44A H 0.683390 0.492272 0.286895 0.091 Uiso 0.700(5) 1 calc R U P B 1
H44B H 0.579036 0.503288 0.246654 0.091 Uiso 0.700(5) 1 calc R U P B 1
C45 C 0.5851(6) 0.5404(4) 0.3497(4) 0.0908(17) Uani 0.700(5) 1 d D U P B 1
H45A H 0.629106 0.573627 0.379998 0.109 Uiso 0.700(5) 1 calc R U P B 1
H45B H 0.522807 0.568002 0.341213 0.109 Uiso 0.700(5) 1 calc R U P B 1
C46 C 0.5680(4) 0.4651(3) 0.3889(3) 0.0845(16) Uani 0.700(5) 1 d D U P B 1
H46A H 0.518268 0.434589 0.361987 0.127 Uiso 0.700(5) 1 calc R U P B 1
H46B H 0.546597 0.477132 0.435159 0.127 Uiso 0.700(5) 1 calc R U P B 1
H46C H 0.628281 0.435419 0.394485 0.127 Uiso 0.700(5) 1 calc R U P B 1
C42B C 0.6830(11) 0.5683(10) 0.2522(12) 0.092(4) Uani 0.300(5) 1 d D U P B 2
H42D H 0.695367 0.515224 0.237502 0.138 Uiso 0.300(5) 1 calc R U P B 2
H42E H 0.732963 0.584028 0.288717 0.138 Uiso 0.300(5) 1 calc R U P B 2
H42F H 0.684291 0.603098 0.211810 0.138 Uiso 0.300(5) 1 calc R U P B 2
C43B C 0.5839(9) 0.5726(10) 0.2812(7) 0.096(3) Uani 0.300(5) 1 d D U P B 2
H43C H 0.552956 0.623272 0.270549 0.115 Uiso 0.300(5) 1 calc R U P B 2
H43D H 0.540884 0.531140 0.260970 0.115 Uiso 0.300(5) 1 calc R U P B 2
C44B C 0.6027(15) 0.5627(11) 0.3531(9) 0.095(3) Uani 0.300(5) 1 d D U P B 2
H44C H 0.598869 0.613844 0.375926 0.113 Uiso 0.300(5) 1 calc R U P B 2
H44D H 0.669873 0.543873 0.362379 0.113 Uiso 0.300(5) 1 calc R U P B 2
C45B C 0.5388(12) 0.5095(11) 0.3862(8) 0.099(3) Uani 0.300(5) 1 d D U P B 2
H45C H 0.473940 0.529136 0.369467 0.119 Uiso 0.300(5) 1 calc R U P B 2
H45D H 0.546408 0.461128 0.359633 0.119 Uiso 0.300(5) 1 calc R U P B 2
C46B C 0.5236(10) 0.4812(9) 0.4552(7) 0.104(4) Uani 0.300(5) 1 d D U P B 2
H46D H 0.536081 0.522856 0.489534 0.156 Uiso 0.300(5) 1 calc R U P B 2
H46E H 0.567667 0.438044 0.466975 0.156 Uiso 0.300(5) 1 calc R U P B 2
H46F H 0.456660 0.463543 0.455979 0.156 Uiso 0.300(5) 1 calc R U P B 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 O1 1.9812(13) . ?
Fe1 O2 1.9964(13) . ?
Fe1 N1 2.1164(15) . ?
Fe1 N2 2.2604(16) . ?
Fe1 N4 2.2812(16) . ?
O1 B2B 1.590(14) . ?
O1 B1 1.592(2) . ?
O1 H1O 0.8398(10) . ?
O1 H1OB 0.8401(11) . ?
O2 B1B 1.565(13) . ?
O2 B2 1.595(2) . ?
O2 H2O 0.8398(10) . ?
O2 H2OB 0.8401(10) . ?
N1 C1 1.340(2) . ?
N1 C5 1.348(2) . ?
N2 C6 1.342(2) . ?
N2 N3 1.352(2) . ?
N3 C8 1.365(2) . ?
N3 C20B 1.473(2) . ?
N3 C20 1.473(2) . ?
N4 C13 1.341(2) . ?
N4 N5 1.355(2) . ?
N5 C15 1.361(2) . ?
N5 C31B 1.470(2) . ?
N5 C31 1.470(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.462(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C13 1.462(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.514(3) . ?
C9 C11 1.525(3) . ?
C9 C12 1.533(3) . ?
C9 C10 1.537(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.396(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.521(3) . ?
C16 C17 1.525(3) . ?
C16 C18 1.529(3) . ?
C16 C19 1.538(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.516(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.539(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 B1 1.623(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 C27 1.627(3) . ?
B1 C23 1.628(3) . ?
C23 C24 1.534(3) . ?
C23 C30 1.541(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.536(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.532(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.548(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.540(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.542(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.511(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.537(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 B2 1.627(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
B2 C38 1.626(3) . ?
B2 C34 1.627(3) . ?
C34 C35 1.538(3) . ?
C34 C41 1.546(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.534(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.534(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.542(3) . ?
C38 H38 1.0000 . ?
C39 C40 1.537(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C20B C21B 1.500(18) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.550(19) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B B1B 1.600(18) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
B1B C23B 1.612(18) . ?
B1B C27B 1.614(18) . ?
C23B C24B 1.510(18) . ?
C23B C30B 1.542(18) . ?
C23B H23B 1.0000 . ?
C24B C25B 1.519(19) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.538(19) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.532(18) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.542(19) . ?
C27B H27B 1.0000 . ?
C28B C29B 1.535(19) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.544(19) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.475(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.559(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B B2B 1.612(18) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
B2B C38B 1.622(18) . ?
B2B C34B 1.630(18) . ?
C34B C41B 1.537(19) . ?
C34B C35B 1.537(19) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.528(19) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.536(19) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.535(19) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.536(18) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.549(19) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.536(19) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42 C43 1.509(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.490(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.535(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42B C43B 1.529(18) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.388(17) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.459(17) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.438(15) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C46B 1.99(3) 3_666 ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 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
O1 Fe1 O2 127.72(6) . . ?
O1 Fe1 N1 113.91(6) . . ?
O2 Fe1 N1 118.37(6) . . ?
O1 Fe1 N2 100.68(6) . . ?
O2 Fe1 N2 93.81(6) . . ?
N1 Fe1 N2 74.26(6) . . ?
O1 Fe1 N4 90.18(6) . . ?
O2 Fe1 N4 102.55(5) . . ?
N1 Fe1 N4 74.57(6) . . ?
N2 Fe1 N4 148.77(6) . . ?
B2B O1 Fe1 145.7(7) . . ?
B1 O1 Fe1 138.16(12) . . ?
B1 O1 H1O 110.2(15) . . ?
Fe1 O1 H1O 111.4(15) . . ?
B2B O1 H1OB 105.7(17) . . ?
Fe1 O1 H1OB 108.6(17) . . ?
B1B O2 Fe1 145.0(7) . . ?
B2 O2 Fe1 136.83(12) . . ?
B2 O2 H2O 108.7(15) . . ?
Fe1 O2 H2O 112.0(14) . . ?
B1B O2 H2OB 107.6(17) . . ?
Fe1 O2 H2OB 107.3(17) . . ?
C1 N1 C5 119.87(16) . . ?
C1 N1 Fe1 119.77(12) . . ?
C5 N1 Fe1 119.76(12) . . ?
C6 N2 N3 105.43(15) . . ?
C6 N2 Fe1 113.22(12) . . ?
N3 N2 Fe1 141.35(12) . . ?
N2 N3 C8 111.71(15) . . ?
N2 N3 C20B 118.51(15) . . ?
C8 N3 C20B 129.69(16) . . ?
N2 N3 C20 118.51(15) . . ?
C8 N3 C20 129.69(16) . . ?
C13 N4 N5 105.28(15) . . ?
C13 N4 Fe1 111.59(12) . . ?
N5 N4 Fe1 140.97(12) . . ?
N4 N5 C15 111.75(15) . . ?
N4 N5 C31B 117.86(15) . . ?
C15 N5 C31B 130.39(16) . . ?
N4 N5 C31 117.86(15) . . ?
C15 N5 C31 130.39(16) . . ?
N1 C1 C2 121.61(17) . . ?
N1 C1 C6 114.43(16) . . ?
C2 C1 C6 123.95(17) . . ?
C3 C2 C1 118.33(18) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.83(18) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 118.72(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.59(17) . . ?
N1 C5 C13 114.00(16) . . ?
C4 C5 C13 124.39(18) . . ?
N2 C6 C7 110.68(16) . . ?
N2 C6 C1 117.64(16) . . ?
C7 C6 C1 131.65(17) . . ?
C8 C7 C6 106.09(16) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
N3 C8 C7 106.07(16) . . ?
N3 C8 C9 125.43(16) . . ?
C7 C8 C9 128.49(16) . . ?
C8 C9 C11 112.05(16) . . ?
C8 C9 C12 108.54(15) . . ?
C11 C9 C12 107.10(18) . . ?
C8 C9 C10 110.28(17) . . ?
C11 C9 C10 110.93(19) . . ?
C12 C9 C10 107.78(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C9 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 110.75(16) . . ?
N4 C13 C5 118.46(16) . . ?
C14 C13 C5 130.79(17) . . ?
C15 C14 C13 105.80(17) . . ?
C15 C14 H14 127.1 . . ?
C13 C14 H14 127.1 . . ?
N5 C15 C14 106.42(16) . . ?
N5 C15 C16 125.46(17) . . ?
C14 C15 C16 128.12(17) . . ?
C15 C16 C17 111.05(16) . . ?
C15 C16 C18 110.65(17) . . ?
C17 C16 C18 111.51(18) . . ?
C15 C16 C19 107.54(17) . . ?
C17 C16 C19 108.9(2) . . ?
C18 C16 C19 106.99(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 112.99(16) . . ?
N3 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 115.52(16) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 B1 112.23(15) . . ?
C21 C22 H22A 109.2 . . ?
B1 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
B1 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O1 B1 C22 103.29(15) . . ?
O1 B1 C27 110.11(15) . . ?
C22 B1 C27 114.07(17) . . ?
O1 B1 C23 108.29(16) . . ?
C22 B1 C23 116.04(16) . . ?
C27 B1 C23 104.95(17) . . ?
C24 C23 C30 113.54(19) . . ?
C24 C23 B1 110.61(17) . . ?
C30 C23 B1 107.87(18) . . ?
C24 C23 H23 108.2 . . ?
C30 C23 H23 108.2 . . ?
B1 C23 H23 108.2 . . ?
C23 C24 C25 115.6(2) . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 113.63(19) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 115.08(17) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 112.88(18) . . ?
C26 C27 B1 111.89(18) . . ?
C28 C27 B1 107.98(17) . . ?
C26 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
B1 C27 H27 108.0 . . ?
C29 C28 C27 115.08(19) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 114.65(18) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C23 C30 C29 115.67(18) . . ?
C23 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C23 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
N5 C31 C32 112.02(16) . . ?
N5 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N5 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 114.76(16) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 B2 112.46(15) . . ?
C32 C33 H33A 109.1 . . ?
B2 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
B2 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O2 B2 C38 110.14(15) . . ?
O2 B2 C33 102.77(15) . . ?
C38 B2 C33 114.52(17) . . ?
O2 B2 C34 109.43(16) . . ?
C38 B2 C34 104.83(16) . . ?
C33 B2 C34 115.16(16) . . ?
C35 C34 C41 112.83(18) . . ?
C35 C34 B2 110.97(17) . . ?
C41 C34 B2 108.77(17) . . ?
C35 C34 H34 108.0 . . ?
C41 C34 H34 108.0 . . ?
B2 C34 H34 108.0 . . ?
C36 C35 C34 114.90(18) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 113.95(18) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 115.85(17) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 113.15(18) . . ?
C37 C38 B2 111.62(17) . . ?
C39 C38 B2 107.61(16) . . ?
C37 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
B2 C38 H38 108.1 . . ?
C40 C39 C38 115.00(18) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 115.07(17) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C34 115.37(17) . . ?
C40 C41 H41A 108.4 . . ?
C34 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C34 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
N3 C20B C21B 112.2(13) . . ?
N3 C20B H20C 109.2 . . ?
C21B C20B H20C 109.2 . . ?
N3 C20B H20D 109.2 . . ?
C21B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C20B C21B C22B 103.7(15) . . ?
C20B C21B H21C 111.0 . . ?
C22B C21B H21C 111.0 . . ?
C20B C21B H21D 111.0 . . ?
C22B C21B H21D 111.0 . . ?
H21C C21B H21D 109.0 . . ?
C21B C22B B1B 111.3(17) . . ?
C21B C22B H22C 109.4 . . ?
B1B C22B H22C 109.4 . . ?
C21B C22B H22D 109.4 . . ?
B1B C22B H22D 109.4 . . ?
H22C C22B H22D 108.0 . . ?
O2 B1B C22B 91.8(16) . . ?
O2 B1B C23B 106.4(15) . . ?
C22B B1B C23B 119.1(17) . . ?
O2 B1B C27B 113.7(18) . . ?
C22B B1B C27B 117.1(16) . . ?
C23B B1B C27B 107.4(15) . . ?
C24B C23B C30B 115(2) . . ?
C24B C23B B1B 112.3(19) . . ?
C30B C23B B1B 102.9(16) . . ?
C24B C23B H23B 108.6 . . ?
C30B C23B H23B 108.6 . . ?
B1B C23B H23B 108.6 . . ?
C23B C24B C25B 117(2) . . ?
C23B C24B H24C 108.0 . . ?
C25B C24B H24C 108.0 . . ?
C23B C24B H24D 108.0 . . ?
C25B C24B H24D 108.0 . . ?
H24C C24B H24D 107.2 . . ?
C24B C25B C26B 114.9(19) . . ?
C24B C25B H25C 108.5 . . ?
C26B C25B H25C 108.5 . . ?
C24B C25B H25D 108.5 . . ?
C26B C25B H25D 108.5 . . ?
H25C C25B H25D 107.5 . . ?
C27B C26B C25B 116(2) . . ?
C27B C26B H26C 108.2 . . ?
C25B C26B H26C 108.2 . . ?
C27B C26B H26D 108.2 . . ?
C25B C26B H26D 108.2 . . ?
H26C C26B H26D 107.4 . . ?
C26B C27B C28B 113(2) . . ?
C26B C27B B1B 113.3(19) . . ?
C28B C27B B1B 105.4(17) . . ?
C26B C27B H27B 108.2 . . ?
C28B C27B H27B 108.2 . . ?
B1B C27B H27B 108.2 . . ?
C29B C28B C27B 113.7(19) . . ?
C29B C28B H28C 108.8 . . ?
C27B C28B H28C 108.8 . . ?
C29B C28B H28D 108.8 . . ?
C27B C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B C30B 116.8(19) . . ?
C28B C29B H29C 108.1 . . ?
C30B C29B H29C 108.1 . . ?
C28B C29B H29D 108.1 . . ?
C30B C29B H29D 108.1 . . ?
H29C C29B H29D 107.3 . . ?
C23B C30B C29B 115.8(19) . . ?
C23B C30B H30C 108.3 . . ?
C29B C30B H30C 108.3 . . ?
C23B C30B H30D 108.3 . . ?
C29B C30B H30D 108.3 . . ?
H30C C30B H30D 107.4 . . ?
N5 C31B C32B 113.5(14) . . ?
N5 C31B H31C 108.9 . . ?
C32B C31B H31C 108.9 . . ?
N5 C31B H31D 108.9 . . ?
C32B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B C33B 101.4(15) . . ?
C31B C32B H32C 111.5 . . ?
C33B C32B H32C 111.5 . . ?
C31B C32B H32D 111.5 . . ?
C33B C32B H32D 111.5 . . ?
H32C C32B H32D 109.3 . . ?
C32B C33B B2B 107.0(17) . . ?
C32B C33B H33C 110.3 . . ?
B2B C33B H33C 110.3 . . ?
C32B C33B H33D 110.3 . . ?
B2B C33B H33D 110.3 . . ?
H33C C33B H33D 108.6 . . ?
O1 B2B C33B 99.9(17) . . ?
O1 B2B C38B 109.1(17) . . ?
C33B B2B C38B 115.7(17) . . ?
O1 B2B C34B 114.6(16) . . ?
C33B B2B C34B 112.1(16) . . ?
C38B B2B C34B 105.7(16) . . ?
C41B C34B C35B 115(2) . . ?
C41B C34B B2B 108.8(19) . . ?
C35B C34B B2B 107.2(18) . . ?
C41B C34B H34B 108.4 . . ?
C35B C34B H34B 108.4 . . ?
B2B C34B H34B 108.4 . . ?
C36B C35B C34B 118(2) . . ?
C36B C35B H35C 107.8 . . ?
C34B C35B H35C 107.8 . . ?
C36B C35B H35D 107.8 . . ?
C34B C35B H35D 107.8 . . ?
H35C C35B H35D 107.2 . . ?
C35B C36B C37B 116(2) . . ?
C35B C36B H36C 108.3 . . ?
C37B C36B H36C 108.3 . . ?
C35B C36B H36D 108.3 . . ?
C37B C36B H36D 108.3 . . ?
H36C C36B H36D 107.4 . . ?
C38B C37B C36B 113.8(19) . . ?
C38B C37B H37C 108.8 . . ?
C36B C37B H37C 108.8 . . ?
C38B C37B H37D 108.8 . . ?
C36B C37B H37D 108.8 . . ?
H37C C37B H37D 107.7 . . ?
C37B C38B C39B 115(2) . . ?
C37B C38B B2B 110.5(18) . . ?
C39B C38B B2B 107.5(18) . . ?
C37B C38B H38B 107.9 . . ?
C39B C38B H38B 107.9 . . ?
B2B C38B H38B 107.9 . . ?
C38B C39B C40B 116(2) . . ?
C38B C39B H39C 108.2 . . ?
C40B C39B H39C 108.2 . . ?
C38B C39B H39D 108.2 . . ?
C40B C39B H39D 108.2 . . ?
H39C C39B H39D 107.4 . . ?
C41B C40B C39B 110(2) . . ?
C41B C40B H40C 109.6 . . ?
C39B C40B H40C 109.6 . . ?
C41B C40B H40D 109.6 . . ?
C39B C40B H40D 109.6 . . ?
H40C C40B H40D 108.1 . . ?
C40B C41B C34B 114(2) . . ?
C40B C41B H41C 108.8 . . ?
C34B C41B H41C 108.8 . . ?
C40B C41B H41D 108.8 . . ?
C34B C41B H41D 108.8 . . ?
H41C C41B H41D 107.7 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 109.6(6) . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 C45 117.2(6) . . ?
C43 C44 H44A 108.0 . . ?
C45 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
C45 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C46 C45 C44 113.9(6) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C43B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C43B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B C42B 104.7(14) . . ?
C44B C43B H43C 110.8 . . ?
C42B C43B H43C 110.8 . . ?
C44B C43B H43D 110.8 . . ?
C42B C43B H43D 110.8 . . ?
H43C C43B H43D 108.9 . . ?
C43B C44B C45B 115.9(14) . . ?
C43B C44B H44C 108.3 . . ?
C45B C44B H44C 108.3 . . ?
C43B C44B H44D 108.3 . . ?
C45B C44B H44D 108.3 . . ?
H44C C44B H44D 107.4 . . ?
C46B C45B C44B 138.9(14) . . ?
C46B C45B H45C 102.3 . . ?
C44B C45B H45C 102.3 . . ?
C46B C45B H45D 102.3 . . ?
C44B C45B H45D 102.3 . . ?
H45C C45B H45D 104.9 . . ?
C45B C46B C46B 139.6(18) . 3_666 ?
C45B C46B H46D 109.5 . . ?
C46B C46B H46D 40.3 3_666 . ?
C45B C46B H46E 109.5 . . ?
C46B C46B H46E 107.1 3_666 . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
C46B C46B H46F 73.0 3_666 . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 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
C6 N2 N3 C8 1.27(19) . . . . ?
Fe1 N2 N3 C8 -179.98(14) . . . . ?
C6 N2 N3 C20B -175.63(15) . . . . ?
Fe1 N2 N3 C20B 3.1(3) . . . . ?
C6 N2 N3 C20 -175.63(15) . . . . ?
Fe1 N2 N3 C20 3.1(3) . . . . ?
C13 N4 N5 C15 -0.8(2) . . . . ?
Fe1 N4 N5 C15 159.71(15) . . . . ?
C13 N4 N5 C31B 178.27(15) . . . . ?
Fe1 N4 N5 C31B -21.2(3) . . . . ?
C13 N4 N5 C31 178.27(15) . . . . ?
Fe1 N4 N5 C31 -21.2(3) . . . . ?
C5 N1 C1 C2 -1.9(3) . . . . ?
Fe1 N1 C1 C2 169.15(13) . . . . ?
C5 N1 C1 C6 179.21(15) . . . . ?
Fe1 N1 C1 C6 -9.8(2) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C2 C3 -179.71(17) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Fe1 N1 C5 C4 -170.87(14) . . . . ?
C1 N1 C5 C13 178.63(15) . . . . ?
Fe1 N1 C5 C13 7.6(2) . . . . ?
C3 C4 C5 N1 1.9(3) . . . . ?
C3 C4 C5 C13 -176.42(18) . . . . ?
N3 N2 C6 C7 -1.45(19) . . . . ?
Fe1 N2 C6 C7 179.39(11) . . . . ?
N3 N2 C6 C1 176.66(14) . . . . ?
Fe1 N2 C6 C1 -2.50(19) . . . . ?
N1 C1 C6 N2 7.8(2) . . . . ?
C2 C1 C6 N2 -171.04(17) . . . . ?
N1 C1 C6 C7 -174.53(17) . . . . ?
C2 C1 C6 C7 6.6(3) . . . . ?
N2 C6 C7 C8 1.1(2) . . . . ?
C1 C6 C7 C8 -176.64(17) . . . . ?
N2 N3 C8 C7 -0.59(19) . . . . ?
C20B N3 C8 C7 175.87(17) . . . . ?
C20 N3 C8 C7 175.87(17) . . . . ?
N2 N3 C8 C9 179.90(15) . . . . ?
C20B N3 C8 C9 -3.6(3) . . . . ?
C20 N3 C8 C9 -3.6(3) . . . . ?
C6 C7 C8 N3 -0.31(19) . . . . ?
C6 C7 C8 C9 179.18(16) . . . . ?
N3 C8 C9 C11 -52.3(2) . . . . ?
C7 C8 C9 C11 128.3(2) . . . . ?
N3 C8 C9 C12 -170.36(17) . . . . ?
C7 C8 C9 C12 10.2(3) . . . . ?
N3 C8 C9 C10 71.8(2) . . . . ?
C7 C8 C9 C10 -107.6(2) . . . . ?
N5 N4 C13 C14 0.5(2) . . . . ?
Fe1 N4 C13 C14 -166.44(13) . . . . ?
N5 N4 C13 C5 -179.49(15) . . . . ?
Fe1 N4 C13 C5 13.6(2) . . . . ?
N1 C5 C13 N4 -14.5(2) . . . . ?
C4 C5 C13 N4 163.92(18) . . . . ?
N1 C5 C13 C14 165.55(19) . . . . ?
C4 C5 C13 C14 -16.0(3) . . . . ?
N4 C13 C14 C15 0.0(2) . . . . ?
C5 C13 C14 C15 179.93(18) . . . . ?
N4 N5 C15 C14 0.8(2) . . . . ?
C31B N5 C15 C14 -178.13(18) . . . . ?
C31 N5 C15 C14 -178.13(18) . . . . ?
N4 N5 C15 C16 -179.52(16) . . . . ?
C31B N5 C15 C16 1.6(3) . . . . ?
C31 N5 C15 C16 1.6(3) . . . . ?
C13 C14 C15 N5 -0.4(2) . . . . ?
C13 C14 C15 C16 179.86(18) . . . . ?
N5 C15 C16 C17 -59.5(2) . . . . ?
C14 C15 C16 C17 120.2(2) . . . . ?
N5 C15 C16 C18 64.9(2) . . . . ?
C14 C15 C16 C18 -115.5(2) . . . . ?
N5 C15 C16 C19 -178.6(2) . . . . ?
C14 C15 C16 C19 1.1(3) . . . . ?
N2 N3 C20 C21 31.4(2) . . . . ?
C8 N3 C20 C21 -144.85(18) . . . . ?
N3 C20 C21 C22 53.2(2) . . . . ?
C20 C21 C22 B1 -153.91(16) . . . . ?
Fe1 O1 B1 C22 -25.1(2) . . . . ?
Fe1 O1 B1 C27 97.1(2) . . . . ?
Fe1 O1 B1 C23 -148.68(15) . . . . ?
C21 C22 B1 O1 67.11(19) . . . . ?
C21 C22 B1 C27 -52.4(2) . . . . ?
C21 C22 B1 C23 -174.58(17) . . . . ?
O1 B1 C23 C24 -58.2(2) . . . . ?
C22 B1 C23 C24 -173.71(18) . . . . ?
C27 B1 C23 C24 59.4(2) . . . . ?
O1 B1 C23 C30 177.08(16) . . . . ?
C22 B1 C23 C30 61.6(2) . . . . ?
C27 B1 C23 C30 -65.3(2) . . . . ?
C30 C23 C24 C25 66.6(3) . . . . ?
B1 C23 C24 C25 -54.8(3) . . . . ?
C23 C24 C25 C26 44.7(3) . . . . ?
C24 C25 C26 C27 -43.4(3) . . . . ?
C25 C26 C27 C28 -69.0(2) . . . . ?
C25 C26 C27 B1 53.1(2) . . . . ?
O1 B1 C27 C26 57.2(2) . . . . ?
C22 B1 C27 C26 172.80(16) . . . . ?
C23 B1 C27 C26 -59.1(2) . . . . ?
O1 B1 C27 C28 -177.96(16) . . . . ?
C22 B1 C27 C28 -62.4(2) . . . . ?
C23 B1 C27 C28 65.7(2) . . . . ?
C26 C27 C28 C29 69.3(2) . . . . ?
B1 C27 C28 C29 -54.9(2) . . . . ?
C27 C28 C29 C30 41.6(3) . . . . ?
C24 C23 C30 C29 -68.5(3) . . . . ?
B1 C23 C30 C29 54.5(2) . . . . ?
C28 C29 C30 C23 -41.6(3) . . . . ?
N4 N5 C31 C32 41.7(2) . . . . ?
C15 N5 C31 C32 -139.46(19) . . . . ?
N5 C31 C32 C33 53.0(2) . . . . ?
C31 C32 C33 B2 -154.42(16) . . . . ?
Fe1 O2 B2 C38 89.7(2) . . . . ?
Fe1 O2 B2 C33 -32.7(2) . . . . ?
Fe1 O2 B2 C34 -155.54(14) . . . . ?
C32 C33 B2 O2 70.07(18) . . . . ?
C32 C33 B2 C38 -49.4(2) . . . . ?
C32 C33 B2 C34 -171.03(16) . . . . ?
O2 B2 C34 C35 -57.9(2) . . . . ?
C38 B2 C34 C35 60.2(2) . . . . ?
C33 B2 C34 C35 -173.03(17) . . . . ?
O2 B2 C34 C41 177.41(16) . . . . ?
C38 B2 C34 C41 -64.5(2) . . . . ?
C33 B2 C34 C41 62.3(2) . . . . ?
C41 C34 C35 C36 67.2(2) . . . . ?
B2 C34 C35 C36 -55.2(2) . . . . ?
C34 C35 C36 C37 44.1(3) . . . . ?
C35 C36 C37 C38 -42.6(3) . . . . ?
C36 C37 C38 C39 -69.5(2) . . . . ?
C36 C37 C38 B2 52.1(2) . . . . ?
O2 B2 C38 C37 59.0(2) . . . . ?
C33 B2 C38 C37 174.20(16) . . . . ?
C34 B2 C38 C37 -58.6(2) . . . . ?
O2 B2 C38 C39 -176.30(16) . . . . ?
C33 B2 C38 C39 -61.1(2) . . . . ?
C34 B2 C38 C39 66.1(2) . . . . ?
C37 C38 C39 C40 67.5(2) . . . . ?
B2 C38 C39 C40 -56.3(2) . . . . ?
C38 C39 C40 C41 42.4(3) . . . . ?
C39 C40 C41 C34 -40.3(3) . . . . ?
C35 C34 C41 C40 -71.0(2) . . . . ?
B2 C34 C41 C40 52.6(2) . . . . ?
N2 N3 C20B C21B -22.0(12) . . . . ?
C8 N3 C20B C21B 161.8(12) . . . . ?
N3 C20B C21B C22B -67(2) . . . . ?
C20B C21B C22B B1B 166(2) . . . . ?
Fe1 O2 B1B C22B 44(2) . . . . ?
Fe1 O2 B1B C23B 165.3(11) . . . . ?
Fe1 O2 B1B C27B -77(2) . . . . ?
C21B C22B B1B O2 -71(3) . . . . ?
C21B C22B B1B C23B 179(2) . . . . ?
C21B C22B B1B C27B 47(3) . . . . ?
O2 B1B C23B C24B 67(2) . . . . ?
C22B B1B C23B C24B 169(2) . . . . ?
C27B B1B C23B C24B -55(2) . . . . ?
O2 B1B C23B C30B -167.7(18) . . . . ?
C22B B1B C23B C30B -66(2) . . . . ?
C27B B1B C23B C30B 70(2) . . . . ?
C30B C23B C24B C25B -67(3) . . . . ?
B1B C23B C24B C25B 50(4) . . . . ?
C23B C24B C25B C26B -40(4) . . . . ?
C24B C25B C26B C27B 38(4) . . . . ?
C25B C26B C27B C28B 73(3) . . . . ?
C25B C26B C27B B1B -47(3) . . . . ?
O2 B1B C27B C26B -64(2) . . . . ?
C22B B1B C27B C26B -169(2) . . . . ?
C23B B1B C27B C26B 53(2) . . . . ?
O2 B1B C27B C28B 171.3(17) . . . . ?
C22B B1B C27B C28B 66(2) . . . . ?
C23B B1B C27B C28B -71(2) . . . . ?
C26B C27B C28B C29B -71(3) . . . . ?
B1B C27B C28B C29B 53(3) . . . . ?
C27B C28B C29B C30B -39(4) . . . . ?
C24B C23B C30B C29B 69(3) . . . . ?
B1B C23B C30B C29B -54(3) . . . . ?
C28B C29B C30B C23B 41(4) . . . . ?
N4 N5 C31B C32B -11.9(12) . . . . ?
C15 N5 C31B C32B 167.0(12) . . . . ?
N5 C31B C32B C33B -71(2) . . . . ?
C31B C32B C33B B2B 161(2) . . . . ?
Fe1 O1 B2B C33B 30(2) . . . . ?
Fe1 O1 B2B C38B -91.8(18) . . . . ?
Fe1 O1 B2B C34B 149.9(14) . . . . ?
C32B C33B B2B O1 -62(3) . . . . ?
C32B C33B B2B C38B 55(3) . . . . ?
C32B C33B B2B C34B 176(2) . . . . ?
O1 B2B C34B C41B 57(3) . . . . ?
C33B B2B C34B C41B 170(2) . . . . ?
C38B B2B C34B C41B -63(2) . . . . ?
O1 B2B C34B C35B -178(2) . . . . ?
C33B B2B C34B C35B -65(3) . . . . ?
C38B B2B C34B C35B 62(2) . . . . ?
C41B C34B C35B C36B 70(3) . . . . ?
B2B C34B C35B C36B -51(3) . . . . ?
C34B C35B C36B C37B 39(4) . . . . ?
C35B C36B C37B C38B -38(4) . . . . ?
C36B C37B C38B C39B -69(3) . . . . ?
C36B C37B C38B B2B 53(3) . . . . ?
O1 B2B C38B C37B 171.4(18) . . . . ?
C33B B2B C38B C37B 60(2) . . . . ?
C34B B2B C38B C37B -65(2) . . . . ?
O1 B2B C38B C39B -63(2) . . . . ?
C33B B2B C38B C39B -174(2) . . . . ?
C34B B2B C38B C39B 61(2) . . . . ?
C37B C38B C39B C40B 66(3) . . . . ?
B2B C38B C39B C40B -57(3) . . . . ?
C38B C39B C40B C41B 51(4) . . . . ?
C39B C40B C41B C34B -51(4) . . . . ?
C35B C34B C41B C40B -61(3) . . . . ?
B2B C34B C41B C40B 60(3) . . . . ?
C42 C43 C44 C45 -178.1(5) . . . . ?
C43 C44 C45 C46 -169.6(5) . . . . ?
C42B C43B C44B C45B -135.1(19) . . . . ?
C43B C44B C45B C46B -177(2) . . . . ?
C44B C45B C46B C46B 69(4) . . . 3_666 ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_jk319
_database_code_depnum_ccdc_archive 'CCDC 1884232'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H74 B2 Fe N5 P2, 3(C4 H8 O)'
_chemical_formula_sum            'C65 H98 B2 Fe N5 O3 P2'
_chemical_formula_weight         1136.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.989(6)
_cell_length_b                   12.928(6)
_cell_length_c                   24.431(11)
_cell_angle_alpha                92.678(16)
_cell_angle_beta                 91.124(18)
_cell_angle_gamma                114.185(16)
_cell_volume                     3160(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6387
_cell_measurement_theta_min      2.3185
_cell_measurement_theta_max      26.3335

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1226
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.337
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33481
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11734
_reflns_number_gt                4754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev915 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure exhibits pseudo-symmetry, nearly emulating a double the 
volume C-centered monoclinic cell in C2/c. The data can be refined in 
this setting, but R values are about 1/3 larger than in the primitive 
setting under inclusion of twinning by the monoclinic pseudosymmetry. 
The structure was refined as twinned by a two fold rotation around 
(2 -1 0), with a twin matrix of 1 0 0, -1 -1 0, 0 0 -1. The final twin 
ratio refined to 0.810(4) to 0.190(4).

The structure exhibits large thermal libration for all atoms and disorder 
for several of the THF solvate molecules, leading to an intrinsic low 
resolution and absence of high angle data, and rather high data R values. 
Refined model R values are in line with the data quality. 

P bound H atoms were located in difference density maps and their positions 
were refined with a P-H bond distance restraint of 1.00(2) Angstrom.  

No attempts were made to refine disorder for the main molecule. ADPs 
indicate a "swinging motion" around the Fe ion in the plane of the 
coordinated ligand fragment.

Of the four THF molecule sites two are located on inversion centers and 
two in general positions. The two molecules on inversion points were 
refined as 1:1 disordered. The two molecules in the general position are 
related by pseudo-monoclinic symmetry and disorder is highly correlated. 
One of the two molecules was refined as disordered, the other as not 
disordered. All THF moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. The atoms of the molecules 
around inversion centers were also restrained to be close to isotropic. 
A mild anti-bumping restraint was applied to keep disordered H atoms from 
approaching other atoms too closely. Subject to these conditions the 
occupancy ratio for the disordered THF molecule in the general position 
refined to 0.217(19) to 0.783(19).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2373P)²+3.0900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11734
_refine_ls_number_parameters     806
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.2633
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.4225
_refine_ls_wR_factor_gt          0.3444
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2842(14) 0.4622(11) 0.2782(6) 0.078(3) Uani 1 1 d . . . . .
C2 C -0.4158(15) 0.4640(12) 0.2768(8) 0.116(7) Uani 1 1 d . . . . .
H2 H -0.4799 0.4263 0.3028 0.139 Uiso 1 1 calc R U . . .
C3 C -0.4441(15) 0.5231(13) 0.2359(8) 0.099(5) Uani 1 1 d . . . . .
H3 H -0.5307 0.5225 0.2328 0.119 Uiso 1 1 calc R U . . .
C4 C -0.3513(14) 0.5813(12) 0.2005(7) 0.100(5) Uani 1 1 d . . . . .
H4 H -0.3690 0.6231 0.1728 0.120 Uiso 1 1 calc R U . . .
C5 C -0.2314(12) 0.5763(11) 0.2070(6) 0.077(4) Uani 1 1 d . . . . .
C6 C -0.2450(12) 0.4067(10) 0.3179(6) 0.076(4) Uani 1 1 d . . . . .
C7 C -0.3036(14) 0.3413(11) 0.3604(6) 0.081(4) Uani 1 1 d . . . . .
H7 H -0.3934 0.3206 0.3702 0.097 Uiso 1 1 calc R U . . .
C8 C -0.2122(16) 0.3091(10) 0.3874(6) 0.085(4) Uani 1 1 d . . . . .
C9 C -0.2248(16) 0.2434(12) 0.4347(6) 0.105(5) Uani 1 1 d . . . . .
C10 C -0.128(2) 0.3121(14) 0.4858(6) 0.142(8) Uani 1 1 d . . . . .
H10A H -0.0434 0.3034 0.4836 0.212 Uiso 1 1 calc R U . . .
H10B H -0.1702 0.2823 0.5199 0.212 Uiso 1 1 calc R U . . .
H10C H -0.1101 0.3927 0.4851 0.212 Uiso 1 1 calc R U . . .
C11 C -0.2024(18) 0.1326(11) 0.4213(7) 0.114(5) Uani 1 1 d . . . . .
H11A H -0.2339 0.1042 0.3835 0.171 Uiso 1 1 calc R U . . .
H11B H -0.2523 0.0747 0.4465 0.171 Uiso 1 1 calc R U . . .
H11C H -0.1070 0.1499 0.4256 0.171 Uiso 1 1 calc R U . . .
C12 C -0.3630(17) 0.2023(15) 0.4554(7) 0.133(7) Uani 1 1 d . . . . .
H12A H -0.4283 0.2209 0.4374 0.160 Uiso 1 1 calc R U . . .
H12B H -0.3855 0.1578 0.4865 0.160 Uiso 1 1 calc R U . . .
C13 C 0.0411(13) 0.3599(10) 0.3725(5) 0.080(4) Uani 1 1 d . . . . .
H13A H 0.0985 0.4328 0.3924 0.096 Uiso 1 1 calc R U . . .
H13B H 0.0320 0.2976 0.3965 0.096 Uiso 1 1 calc R U . . .
C14 C 0.1039(11) 0.3464(10) 0.3218(5) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.1924 0.3476 0.3315 0.087 Uiso 1 1 calc R U . . .
H14B H 0.1190 0.4124 0.2997 0.087 Uiso 1 1 calc R U . . .
C15 C 0.0229(12) 0.2362(9) 0.2857(5) 0.072(3) Uani 1 1 d . . . . .
H15A H -0.0732 0.2200 0.2866 0.087 Uiso 1 1 calc R U . . .
H15B H 0.0355 0.1718 0.3014 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0085(13) 0.1296(10) 0.1837(5) 0.071(3) Uani 1 1 d . . . . .
H16 H -0.0909 0.0968 0.1857 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0611(13) 0.0441(10) 0.2109(6) 0.080(4) Uani 1 1 d . . . . .
H17A H 0.0153 0.0215 0.2456 0.096 Uiso 1 1 calc R U . . .
H17B H 0.0325 -0.0254 0.1861 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2112(12) 0.0862(10) 0.2233(5) 0.083(4) Uani 1 1 d . . . . .
H18A H 0.2266 0.0395 0.2513 0.100 Uiso 1 1 calc R U . . .
H18B H 0.2548 0.0762 0.1896 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2751(12) 0.2112(9) 0.2440(6) 0.079(4) Uani 1 1 d . . . . .
H19A H 0.2604 0.2149 0.2838 0.095 Uiso 1 1 calc R U . . .
H19B H 0.3726 0.2392 0.2399 0.095 Uiso 1 1 calc R U . . .
C20 C 0.2285(11) 0.2938(9) 0.2172(5) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.2693 0.3685 0.2388 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2689(11) 0.3129(10) 0.1584(6) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.3655 0.3313 0.1572 0.089 Uiso 1 1 calc R U . . .
H21B H 0.2558 0.3803 0.1470 0.089 Uiso 1 1 calc R U . . .
C22 C 0.1935(12) 0.2129(10) 0.1157(5) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.2060 0.2424 0.0786 0.094 Uiso 1 1 calc R U . . .
H22B H 0.2342 0.1574 0.1171 0.094 Uiso 1 1 calc R U . . .
C23 C 0.0425(11) 0.1507(9) 0.1244(6) 0.076(4) Uani 1 1 d . . . . .
H23A H -0.0032 0.1963 0.1100 0.091 Uiso 1 1 calc R U . . .
H23B H 0.0076 0.0769 0.1028 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1737(13) 0.2958(9) 0.1662(6) 0.077(4) Uani 1 1 d . . . . .
C25 C -0.2700(13) 0.2232(10) 0.1963(6) 0.080(4) Uani 1 1 d . . . . .
H25 H -0.2491 0.2007 0.2305 0.096 Uiso 1 1 calc R U . . .
C26 C -0.4017(13) 0.1822(11) 0.1752(7) 0.082(4) Uani 1 1 d . . . . .
H26 H -0.4717 0.1316 0.1957 0.098 Uiso 1 1 calc R U . . .
C27 C -0.4325(16) 0.2137(13) 0.1251(8) 0.098(5) Uani 1 1 d . . . . .
H27 H -0.5227 0.1844 0.1116 0.118 Uiso 1 1 calc R U . . .
C28 C -0.3359(16) 0.2850(13) 0.0959(7) 0.093(4) Uani 1 1 d . . . . .
H28 H -0.3558 0.3071 0.0615 0.111 Uiso 1 1 calc R U . . .
C29 C -0.2059(14) 0.3261(10) 0.1170(6) 0.077(3) Uani 1 1 d . . . . .
H29 H -0.1364 0.3772 0.0965 0.092 Uiso 1 1 calc R U . . .
C30 C -0.1219(12) 0.6321(10) 0.1675(6) 0.072(3) Uani 1 1 d . . . . .
C31 C -0.1142(14) 0.6991(11) 0.1265(6) 0.080(4) Uani 1 1 d . . . . .
H31 H -0.1814 0.7231 0.1153 0.096 Uiso 1 1 calc R U . . .
C32 C 0.0073(13) 0.7276(10) 0.1033(5) 0.073(3) Uani 1 1 d . . . . .
C33 C 0.0641(15) 0.7982(11) 0.0576(5) 0.083(4) Uani 1 1 d . . . . .
C34 C -0.0358(17) 0.8401(13) 0.0343(6) 0.102(5) Uani 1 1 d . . . . .
H34A H 0.0041 0.8898 0.0045 0.153 Uiso 1 1 calc R U . . .
H34B H -0.0597 0.8825 0.0633 0.153 Uiso 1 1 calc R U . . .
H34C H -0.1161 0.7750 0.0201 0.153 Uiso 1 1 calc R U . . .
C35 C 0.1901(19) 0.9042(11) 0.0768(6) 0.117(6) Uani 1 1 d . . . . .
H35A H 0.2122 0.9602 0.0488 0.175 Uiso 1 1 calc R U . . .
H35B H 0.2648 0.8825 0.0826 0.175 Uiso 1 1 calc R U . . .
H35C H 0.1735 0.9372 0.1112 0.175 Uiso 1 1 calc R U . . .
C36 C 0.1015(19) 0.7287(13) 0.0106(5) 0.118(6) Uani 1 1 d . . . . .
H36A H 0.1285 0.7741 -0.0216 0.177 Uiso 1 1 calc R U . . .
H36B H 0.0237 0.6578 0.0005 0.177 Uiso 1 1 calc R U . . .
H36C H 0.1753 0.7112 0.0238 0.177 Uiso 1 1 calc R U . . .
C37 C 0.1926(13) 0.6659(11) 0.1287(4) 0.077(3) Uani 1 1 d . . . . .
H37A H 0.2485 0.7263 0.1051 0.093 Uiso 1 1 calc R U . . .
H37B H 0.1768 0.5918 0.1098 0.093 Uiso 1 1 calc R U . . .
C38 C 0.2721(12) 0.6781(10) 0.1855(5) 0.077(4) Uani 1 1 d . . . . .
H38A H 0.2228 0.6109 0.2065 0.093 Uiso 1 1 calc R U . . .
H38B H 0.3605 0.6786 0.1779 0.093 Uiso 1 1 calc R U . . .
C39 C 0.2923(12) 0.7839(9) 0.2203(5) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.2097 0.7969 0.2181 0.086 Uiso 1 1 calc R U . . .
H39B H 0.3649 0.8499 0.2054 0.086 Uiso 1 1 calc R U . . .
C40 C 0.4412(11) 0.7254(9) 0.2937(6) 0.069(3) Uani 1 1 d . . . . .
H40 H 0.4105 0.6497 0.2732 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4676(13) 0.7112(10) 0.3530(5) 0.078(3) Uani 1 1 d . . . . .
H41A H 0.3911 0.6439 0.3648 0.093 Uiso 1 1 calc R U . . .
H41B H 0.5473 0.6937 0.3552 0.093 Uiso 1 1 calc R U . . .
C42 C 0.4899(11) 0.8084(10) 0.3936(5) 0.074(3) Uani 1 1 d . . . . .
H42A H 0.5851 0.8620 0.3943 0.089 Uiso 1 1 calc R U . . .
H42B H 0.4699 0.7791 0.4306 0.089 Uiso 1 1 calc R U . . .
C43 C 0.4033(12) 0.8726(9) 0.3805(5) 0.074(4) Uani 1 1 d . . . . .
H43A H 0.3141 0.8301 0.3950 0.089 Uiso 1 1 calc R U . . .
H43B H 0.4428 0.9472 0.4013 0.089 Uiso 1 1 calc R U . . .
C44 C 0.3828(11) 0.8940(8) 0.3217(5) 0.063(3) Uani 1 1 d . . . . .
H44 H 0.3148 0.9268 0.3197 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5125(12) 0.9765(9) 0.2981(5) 0.077(4) Uani 1 1 d . . . . .
H45A H 0.4893 1.0010 0.2631 0.093 Uiso 1 1 calc R U . . .
H45B H 0.5513 1.0447 0.3237 0.093 Uiso 1 1 calc R U . . .
C46 C 0.6210(11) 0.9333(9) 0.2873(5) 0.077(4) Uani 1 1 d . . . . .
H46A H 0.6761 0.9451 0.3215 0.093 Uiso 1 1 calc R U . . .
H46B H 0.6800 0.9794 0.2594 0.093 Uiso 1 1 calc R U . . .
C47 C 0.5673(11) 0.8079(9) 0.2676(5) 0.075(3) Uani 1 1 d . . . . .
H47A H 0.6389 0.7816 0.2739 0.090 Uiso 1 1 calc R U . . .
H47B H 0.5489 0.8024 0.2275 0.090 Uiso 1 1 calc R U . . .
C48 C 0.0402(12) 0.7214(9) 0.3350(6) 0.068(3) Uani 1 1 d . . . . .
C49 C -0.0248(12) 0.6810(10) 0.3819(6) 0.076(3) Uani 1 1 d . . . . .
H49 H -0.0060 0.6282 0.4024 0.091 Uiso 1 1 calc R U . . .
C50 C -0.1207(12) 0.7213(13) 0.3986(6) 0.089(4) Uani 1 1 d . . . . .
H50 H -0.1698 0.6915 0.4301 0.107 Uiso 1 1 calc R U . . .
C51 C -0.1469(15) 0.8028(14) 0.3711(8) 0.102(5) Uani 1 1 d . . . . .
H51 H -0.2090 0.8309 0.3844 0.122 Uiso 1 1 calc R U . . .
C52 C -0.0820(13) 0.8397(11) 0.3257(7) 0.086(4) Uani 1 1 d . . . . .
H52 H -0.1006 0.8930 0.3056 0.103 Uiso 1 1 calc R U . . .
C53 C 0.0130(12) 0.8018(10) 0.3070(5) 0.074(3) Uani 1 1 d . . . . .
H53 H 0.0594 0.8310 0.2749 0.089 Uiso 1 1 calc R U . . .
O1 O 0.6154(15) 0.7934(9) 0.1036(6) 0.156(4) Uani 1 1 d D U . . .
C54 C 0.683(2) 0.9016(11) 0.1236(7) 0.139(4) Uani 1 1 d D U . . .
H54A H 0.7735 0.9132 0.1372 0.167 Uiso 1 1 calc R U . . .
H54B H 0.6358 0.9183 0.1545 0.167 Uiso 1 1 calc R U . . .
C55 C 0.693(2) 0.9768(13) 0.0797(8) 0.145(5) Uani 1 1 d D U . . .
H55A H 0.7716 0.9883 0.0577 0.173 Uiso 1 1 calc R U . . .
H55B H 0.6999 1.0516 0.0948 0.173 Uiso 1 1 calc R U . . .
C56 C 0.567(2) 0.9173(14) 0.0457(9) 0.160(5) Uani 1 1 d D U . . .
H56A H 0.4946 0.9373 0.0594 0.192 Uiso 1 1 calc R U . . .
H56B H 0.5803 0.9351 0.0068 0.192 Uiso 1 1 calc R U . . .
C57 C 0.539(2) 0.8021(15) 0.0529(10) 0.172(5) Uani 1 1 d D U . . .
H57A H 0.5652 0.7690 0.0203 0.207 Uiso 1 1 calc R U . . .
H57B H 0.4418 0.7588 0.0570 0.207 Uiso 1 1 calc R U . . .
O2 O 0.382(8) 0.214(5) 0.423(3) 0.182(7) Uani 0.217(17) 1 d D U P A 1
C58 C 0.330(10) 0.203(5) 0.473(3) 0.184(7) Uani 0.217(17) 1 d D U P A 1
H58A H 0.2621 0.2353 0.4747 0.220 Uiso 0.217(17) 1 calc R U P A 1
H58B H 0.4010 0.2439 0.5015 0.220 Uiso 0.217(17) 1 calc R U P A 1
C59 C 0.269(11) 0.083(5) 0.482(3) 0.181(7) Uani 0.217(17) 1 d D U P A 1
H59A H 0.2042 0.0670 0.5111 0.217 Uiso 0.217(17) 1 calc R U P A 1
H59B H 0.3379 0.0556 0.4919 0.217 Uiso 0.217(17) 1 calc R U P A 1
C60 C 0.201(13) 0.029(6) 0.427(4) 0.180(7) Uani 0.217(17) 1 d D U P A 1
H60A H 0.2059 -0.0445 0.4192 0.216 Uiso 0.217(17) 1 calc R U P A 1
H60B H 0.1059 0.0179 0.4262 0.216 Uiso 0.217(17) 1 calc R U P A 1
C61 C 0.277(12) 0.112(7) 0.391(2) 0.180(7) Uani 0.217(17) 1 d D U P A 1
H61A H 0.2166 0.1360 0.3693 0.215 Uiso 0.217(17) 1 calc R U P A 1
H61B H 0.3204 0.0781 0.3649 0.215 Uiso 0.217(17) 1 calc R U P A 1
O2B O 0.256(3) 0.2119(13) 0.4119(8) 0.183(6) Uani 0.783(17) 1 d D U P A 2
C58B C 0.189(4) 0.197(2) 0.4580(10) 0.181(7) Uani 0.783(17) 1 d D U P A 2
H58C H 0.0969 0.1898 0.4496 0.217 Uiso 0.783(17) 1 calc R U P A 2
H58D H 0.2333 0.2641 0.4840 0.217 Uiso 0.783(17) 1 calc R U P A 2
C59B C 0.1837(13) 0.0977(15) 0.4822(9) 0.184(7) Uani 0.783(17) 1 d D U P A 2
H59C H 0.0989 0.0606 0.5009 0.221 Uiso 0.783(17) 1 calc R U P A 2
H59D H 0.2587 0.1173 0.5095 0.221 Uiso 0.783(17) 1 calc R U P A 2
C60B C 0.194(5) 0.019(2) 0.4370(10) 0.178(6) Uani 0.783(17) 1 d D U P A 2
H60C H 0.2655 -0.0058 0.4453 0.213 Uiso 0.783(17) 1 calc R U P A 2
H60D H 0.1082 -0.0478 0.4299 0.213 Uiso 0.783(17) 1 calc R U P A 2
C61B C 0.225(4) 0.0913(19) 0.3922(10) 0.178(6) Uani 0.783(17) 1 d D U P A 2
H61C H 0.1484 0.0640 0.3652 0.214 Uiso 0.783(17) 1 calc R U P A 2
H61D H 0.3030 0.0883 0.3737 0.214 Uiso 0.783(17) 1 calc R U P A 2
O3 O 0.397(4) 0.507(4) 0.4625(14) 0.187(11) Uani 0.5 1 d D U P B -1
C63 C 0.505(5) 0.487(4) 0.4521(17) 0.168(13) Uani 0.5 1 d D U P B -1
H63A H 0.5621 0.5423 0.4265 0.202 Uiso 0.5 1 calc R U P B -1
H63B H 0.4775 0.4098 0.4347 0.202 Uiso 0.5 1 calc R U P B -1
C64 C 0.581(4) 0.497(5) 0.503(2) 0.191(16) Uani 0.5 1 d D U P B -1
H64A H 0.6454 0.5769 0.5111 0.229 Uiso 0.5 1 calc R U P B -1
H64B H 0.6295 0.4479 0.5007 0.229 Uiso 0.5 1 calc R U P B -1
C65 C 0.476(6) 0.460(5) 0.5452(17) 0.200(17) Uani 0.5 1 d D U P B -1
H65A H 0.4334 0.3759 0.5464 0.240 Uiso 0.5 1 calc R U P B -1
H65B H 0.5128 0.4941 0.5822 0.240 Uiso 0.5 1 calc R U P B -1
C66 C 0.386(4) 0.503(2) 0.5241(16) 0.154(12) Uani 0.5 1 d D U P B -1
H66A H 0.4076 0.5798 0.5409 0.185 Uiso 0.5 1 calc R U P B -1
H66B H 0.2933 0.4530 0.5330 0.185 Uiso 0.5 1 calc R U P B -1
O4 O 0.355(4) 0.509(4) 0.033(2) 0.238(15) Uani 0.5 1 d D U P C -1
C67 C 0.347(3) 0.486(2) -0.0211(19) 0.175(14) Uani 0.5 1 d D U P C -1
H67A H 0.2998 0.5266 -0.0392 0.209 Uiso 0.5 1 calc R U P C -1
H67B H 0.2950 0.4034 -0.0292 0.209 Uiso 0.5 1 calc R U P C -1
C68 C 0.478(5) 0.520(6) -0.0420(15) 0.161(14) Uani 0.5 1 d D U P C -1
H68A H 0.5042 0.5926 -0.0598 0.193 Uiso 0.5 1 calc R U P C -1
H68B H 0.4792 0.4615 -0.0695 0.193 Uiso 0.5 1 calc R U P C -1
C69 C 0.573(4) 0.533(5) 0.0058(19) 0.197(18) Uani 0.5 1 d D U P C -1
H69A H 0.6234 0.4855 -0.0003 0.236 Uiso 0.5 1 calc R U P C -1
H69B H 0.6360 0.6131 0.0136 0.236 Uiso 0.5 1 calc R U P C -1
C70 C 0.482(5) 0.493(7) 0.0484(17) 0.22(2) Uani 0.5 1 d D U P C -1
H70A H 0.5221 0.5361 0.0835 0.269 Uiso 0.5 1 calc R U P C -1
H70B H 0.4594 0.4116 0.0530 0.269 Uiso 0.5 1 calc R U P C -1
B1 B 0.0686(14) 0.2457(10) 0.2208(6) 0.069(4) Uani 1 1 d . . . . .
B2 B 0.3294(12) 0.7759(11) 0.2839(6) 0.067(4) Uani 1 1 d . . . . .
Fe1 Fe -0.00753(15) 0.51387(14) 0.24827(8) 0.0693(6) Uani 1 1 d . . . . .
N1 N -0.1949(9) 0.5179(8) 0.2442(5) 0.074(3) Uani 1 1 d . . . . .
N2 N -0.1146(11) 0.4156(8) 0.3191(4) 0.074(3) Uani 1 1 d . . . . .
N3 N -0.0957(9) 0.3581(7) 0.3599(4) 0.066(3) Uani 1 1 d . . . . .
N4 N -0.0088(10) 0.6165(8) 0.1738(5) 0.069(3) Uani 1 1 d . . . . .
N5 N 0.0686(10) 0.6733(8) 0.1345(4) 0.070(3) Uani 1 1 d . . . . .
P1 P 0.0022(3) 0.3590(2) 0.19311(14) 0.0667(9) Uani 1 1 d D . . . .
H1 H 0.033(11) 0.384(9) 0.155(2) 0.080 Uiso 1 1 d D U . . .
P2 P 0.1538(3) 0.6626(2) 0.30823(15) 0.0678(9) Uani 1 1 d D . . . .
H2A H 0.122(9) 0.618(7) 0.342(2) 0.081 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.297(16) . ?
C1 C6 1.393(19) . ?
C1 C2 1.46(2) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(17) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(16) . ?
C5 C30 1.517(19) . ?
C6 C7 1.368(18) . ?
C6 N2 1.390(16) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9500 . ?
C8 N3 1.379(15) . ?
C8 C9 1.44(2) . ?
C9 C12 1.50(2) . ?
C9 C11 1.57(2) . ?
C9 C10 1.60(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.469(16) . ?
C13 N3 1.519(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.552(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 B1 1.669(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.513(17) . ?
C16 B1 1.596(17) . ?
C16 C17 1.604(17) . ?
C16 H16 1.0000 . ?
C17 C18 1.529(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.513(17) . ?
C20 B1 1.612(18) . ?
C20 H20 1.0000 . ?
C21 C22 1.553(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.543(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.350(17) . ?
C24 C29 1.366(18) . ?
C24 P1 1.856(14) . ?
C25 C26 1.400(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(19) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.335(17) . ?
C30 N4 1.346(15) . ?
C31 C32 1.374(18) . ?
C31 H31 0.9500 . ?
C32 N5 1.396(15) . ?
C32 C33 1.458(18) . ?
C33 C34 1.520(19) . ?
C33 C35 1.54(2) . ?
C33 C36 1.588(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N5 1.414(15) . ?
C37 C38 1.591(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.509(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 B2 1.617(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(17) . ?
C40 C47 1.532(16) . ?
C40 B2 1.628(18) . ?
C40 H40 1.0000 . ?
C41 C42 1.499(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.504(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(16) . ?
C44 B2 1.625(16) . ?
C44 H44 1.0000 . ?
C45 C46 1.533(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.529(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.370(17) . ?
C48 C53 1.396(17) . ?
C48 P2 1.825(11) . ?
C49 C50 1.413(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.33(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(18) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
O1 C54 1.348(14) . ?
O1 C57 1.519(19) . ?
C54 C55 1.458(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.49(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.412(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O2 C58 1.35(2) . ?
O2 C61 1.52(2) . ?
C58 C59 1.44(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.50(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.42(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O2B C58B 1.338(19) . ?
O2B C61B 1.51(2) . ?
C58B C59B 1.42(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.50(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.42(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
O3 C63 1.35(2) . ?
O3 C66 1.52(2) . ?
C63 C64 1.44(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.51(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.42(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O4 C67 1.33(2) . ?
O4 C70 1.53(2) . ?
C67 C68 1.43(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.51(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.42(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
B1 P1 2.020(14) . ?
B2 P2 2.009(13) . ?
Fe1 N1 2.082(10) . ?
Fe1 N2 2.248(11) . ?
Fe1 N4 2.304(12) . ?
Fe1 P1 2.401(3) . ?
Fe1 P2 2.414(4) . ?
N2 N3 1.333(13) . ?
N4 N5 1.330(13) . ?
P1 H1 1.01(2) . ?
P2 H2A 1.01(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 116.7(13) . . ?
N1 C1 C2 121.1(15) . . ?
C6 C1 C2 122.2(15) . . ?
C3 C2 C1 117.5(15) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 121.4(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 115.7(16) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 H4 122.2 . . ?
C4 C5 N1 127.5(14) . . ?
C4 C5 C30 120.5(15) . . ?
N1 C5 C30 111.8(11) . . ?
C7 C6 N2 105.1(14) . . ?
C7 C6 C1 136.0(13) . . ?
N2 C6 C1 118.8(13) . . ?
C6 C7 C8 110.3(13) . . ?
C6 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
N3 C8 C7 105.0(12) . . ?
N3 C8 C9 123.6(16) . . ?
C7 C8 C9 131.3(14) . . ?
C8 C9 C12 110.9(15) . . ?
C8 C9 C11 112.5(12) . . ?
C12 C9 C11 104.9(13) . . ?
C8 C9 C10 114.1(12) . . ?
C12 C9 C10 105.5(13) . . ?
C11 C9 C10 108.2(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 120.0 . . ?
C9 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 N3 110.7(10) . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 115.0(10) . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 B1 112.5(9) . . ?
C14 C15 H15A 109.1 . . ?
B1 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
B1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C23 C16 B1 110.8(10) . . ?
C23 C16 C17 114.7(10) . . ?
B1 C16 C17 107.1(10) . . ?
C23 C16 H16 108.0 . . ?
B1 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C17 C16 117.8(10) . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C19 C18 C17 112.3(10) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 118.2(11) . . ?
C20 C19 H19A 107.7 . . ?
C18 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C18 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C21 C20 C19 113.1(10) . . ?
C21 C20 B1 110.6(10) . . ?
C19 C20 B1 108.3(10) . . ?
C21 C20 H20 108.2 . . ?
C19 C20 H20 108.2 . . ?
B1 C20 H20 108.2 . . ?
C20 C21 C22 116.3(10) . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 114.2(10) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C16 C23 C22 113.9(10) . . ?
C16 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C16 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C29 120.3(14) . . ?
C25 C24 P1 119.8(13) . . ?
C29 C24 P1 119.9(10) . . ?
C24 C25 C26 117.4(15) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 121.5(13) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 120.1(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 118.3(16) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C24 C29 C28 122.3(13) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 N4 111.2(12) . . ?
C31 C30 C5 131.4(13) . . ?
N4 C30 C5 117.3(13) . . ?
C30 C31 C32 108.4(12) . . ?
C30 C31 H31 125.8 . . ?
C32 C31 H31 125.8 . . ?
C31 C32 N5 103.5(12) . . ?
C31 C32 C33 130.1(13) . . ?
N5 C32 C33 126.5(12) . . ?
C32 C33 C34 109.8(12) . . ?
C32 C33 C35 110.8(11) . . ?
C34 C33 C35 107.1(12) . . ?
C32 C33 C36 110.7(10) . . ?
C34 C33 C36 109.2(11) . . ?
C35 C33 C36 109.1(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 113.4(10) . . ?
N5 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 113.9(10) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 B2 112.8(10) . . ?
C38 C39 H39A 109.0 . . ?
B2 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
B2 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C47 111.7(10) . . ?
C41 C40 B2 114.1(10) . . ?
C47 C40 B2 105.5(10) . . ?
C41 C40 H40 108.5 . . ?
C47 C40 H40 108.5 . . ?
B2 C40 H40 108.5 . . ?
C42 C41 C40 117.9(10) . . ?
C42 C41 H41A 107.8 . . ?
C40 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
C40 C41 H41B 107.8 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 C43 113.0(10) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 119.0(10) . . ?
C44 C43 H43A 107.6 . . ?
C42 C43 H43A 107.6 . . ?
C44 C43 H43B 107.6 . . ?
C42 C43 H43B 107.6 . . ?
H43A C43 H43B 107.0 . . ?
C43 C44 C45 111.8(10) . . ?
C43 C44 B2 110.4(9) . . ?
C45 C44 B2 107.8(9) . . ?
C43 C44 H44 109.0 . . ?
C45 C44 H44 109.0 . . ?
B2 C44 H44 109.0 . . ?
C46 C45 C44 117.4(9) . . ?
C46 C45 H45A 108.0 . . ?
C44 C45 H45A 108.0 . . ?
C46 C45 H45B 107.9 . . ?
C44 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C45 C46 C47 114.2(9) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C40 117.5(9) . . ?
C46 C47 H47A 107.9 . . ?
C40 C47 H47A 107.9 . . ?
C46 C47 H47B 107.9 . . ?
C40 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C49 C48 C53 119.7(11) . . ?
C49 C48 P2 119.0(9) . . ?
C53 C48 P2 121.2(10) . . ?
C48 C49 C50 117.2(13) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 H49 121.4 . . ?
C51 C50 C49 123.1(14) . . ?
C51 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C52 C51 C50 117.7(14) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C53 121.5(14) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C52 120.6(13) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 O1 C57 104.7(13) . . ?
O1 C54 C55 108.4(14) . . ?
O1 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O1 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 C56 104.7(14) . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C57 C56 C55 101.9(16) . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56B 111.4 . . ?
C55 C56 H56B 111.4 . . ?
H56A C56 H56B 109.2 . . ?
C56 C57 O1 109.5(14) . . ?
C56 C57 H57A 109.8 . . ?
O1 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
O1 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C58 O2 C61 101(2) . . ?
O2 C58 C59 107(3) . . ?
O2 C58 H58A 110.3 . . ?
C59 C58 H58A 110.3 . . ?
O2 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C58 C59 C60 104(2) . . ?
C58 C59 H59A 110.9 . . ?
C60 C59 H59A 110.9 . . ?
C58 C59 H59B 110.9 . . ?
C60 C59 H59B 110.9 . . ?
H59A C59 H59B 108.9 . . ?
C61 C60 C59 101(2) . . ?
C61 C60 H60A 111.5 . . ?
C59 C60 H60A 111.5 . . ?
C61 C60 H60B 111.5 . . ?
C59 C60 H60B 111.5 . . ?
H60A C60 H60B 109.3 . . ?
C60 C61 O2 110(2) . . ?
C60 C61 H61A 109.7 . . ?
O2 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
O2 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
C58B O2B C61B 101.9(16) . . ?
O2B C58B C59B 109.7(18) . . ?
O2B C58B H58C 109.7 . . ?
C59B C58B H58C 109.7 . . ?
O2B C58B H58D 109.7 . . ?
C59B C58B H58D 109.7 . . ?
H58C C58B H58D 108.2 . . ?
C58B C59B C60B 107.4(17) . . ?
C58B C59B H59C 110.2 . . ?
C60B C59B H59C 110.2 . . ?
C58B C59B H59D 110.2 . . ?
C60B C59B H59D 110.2 . . ?
H59C C59B H59D 108.5 . . ?
C61B C60B C59B 101.2(17) . . ?
C61B C60B H60C 111.5 . . ?
C59B C60B H60C 111.5 . . ?
C61B C60B H60D 111.5 . . ?
C59B C60B H60D 111.5 . . ?
H60C C60B H60D 109.3 . . ?
C60B C61B O2B 110.5(16) . . ?
C60B C61B H61C 109.5 . . ?
O2B C61B H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
O2B C61B H61D 109.5 . . ?
H61C C61B H61D 108.1 . . ?
C63 O3 C66 104.5(18) . . ?
O3 C63 C64 110(2) . . ?
O3 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O3 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 C65 104(2) . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
C65 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C66 C65 C64 100(2) . . ?
C66 C65 H65A 111.8 . . ?
C64 C65 H65A 111.8 . . ?
C66 C65 H65B 111.8 . . ?
C64 C65 H65B 111.8 . . ?
H65A C65 H65B 109.5 . . ?
C65 C66 O3 109(2) . . ?
C65 C66 H66A 109.9 . . ?
O3 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
O3 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C67 O4 C70 101(2) . . ?
O4 C67 C68 110(2) . . ?
O4 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
O4 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 C69 107.4(19) . . ?
C67 C68 H68A 110.2 . . ?
C69 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
C69 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C70 C69 C68 101(2) . . ?
C70 C69 H69A 111.7 . . ?
C68 C69 H69A 111.6 . . ?
C70 C69 H69B 111.6 . . ?
C68 C69 H69B 111.6 . . ?
H69A C69 H69B 109.4 . . ?
C69 C70 O4 108(2) . . ?
C69 C70 H70A 110.0 . . ?
O4 C70 H70A 110.1 . . ?
C69 C70 H70B 110.0 . . ?
O4 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
C16 B1 C20 106.1(10) . . ?
C16 B1 C15 115.5(9) . . ?
C20 B1 C15 111.4(11) . . ?
C16 B1 P1 111.2(9) . . ?
C20 B1 P1 110.4(8) . . ?
C15 B1 P1 102.3(8) . . ?
C39 B2 C44 116.1(10) . . ?
C39 B2 C40 114.9(10) . . ?
C44 B2 C40 104.9(10) . . ?
C39 B2 P2 100.9(8) . . ?
C44 B2 P2 111.8(9) . . ?
C40 B2 P2 108.2(8) . . ?
N1 Fe1 N2 75.2(5) . . ?
N1 Fe1 N4 73.8(4) . . ?
N2 Fe1 N4 149.0(4) . . ?
N1 Fe1 P1 112.9(3) . . ?
N2 Fe1 P1 98.3(2) . . ?
N4 Fe1 P1 93.7(2) . . ?
N1 Fe1 P2 114.0(3) . . ?
N2 Fe1 P2 92.5(3) . . ?
N4 Fe1 P2 99.9(2) . . ?
P1 Fe1 P2 133.11(11) . . ?
C1 N1 C5 116.7(12) . . ?
C1 N1 Fe1 119.8(10) . . ?
C5 N1 Fe1 123.6(9) . . ?
N3 N2 C6 110.1(11) . . ?
N3 N2 Fe1 140.5(8) . . ?
C6 N2 Fe1 109.3(10) . . ?
N2 N3 C8 109.5(12) . . ?
N2 N3 C13 120.8(10) . . ?
C8 N3 C13 129.5(13) . . ?
N5 N4 C30 105.0(11) . . ?
N5 N4 Fe1 141.6(8) . . ?
C30 N4 Fe1 113.3(9) . . ?
N4 N5 C32 111.8(10) . . ?
N4 N5 C37 117.9(10) . . ?
C32 N5 C37 130.2(11) . . ?
C24 P1 B1 114.6(5) . . ?
C24 P1 Fe1 97.7(3) . . ?
B1 P1 Fe1 124.6(4) . . ?
C24 P1 H1 90(6) . . ?
B1 P1 H1 113(6) . . ?
Fe1 P1 H1 111(6) . . ?
C48 P2 B2 115.9(5) . . ?
C48 P2 Fe1 97.1(4) . . ?
B2 P2 Fe1 123.9(4) . . ?
C48 P2 H2A 78(2) . . ?
B2 P2 H2A 136(6) . . ?
Fe1 P2 H2A 93(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 3.1(18) . . . . ?
C6 C1 C2 C3 179.2(12) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C30 176.2(12) . . . . ?
N1 C1 C6 C7 179.6(12) . . . . ?
C2 C1 C6 C7 3(2) . . . . ?
N1 C1 C6 N2 0.9(16) . . . . ?
C2 C1 C6 N2 -175.4(10) . . . . ?
N2 C6 C7 C8 -0.4(13) . . . . ?
C1 C6 C7 C8 -179.3(13) . . . . ?
C6 C7 C8 N3 0.4(13) . . . . ?
C6 C7 C8 C9 178.3(11) . . . . ?
N3 C8 C9 C12 179.6(11) . . . . ?
C7 C8 C9 C12 2.0(19) . . . . ?
N3 C8 C9 C11 -63.2(15) . . . . ?
C7 C8 C9 C11 119.2(16) . . . . ?
N3 C8 C9 C10 60.6(19) . . . . ?
C7 C8 C9 C10 -117.0(17) . . . . ?
N3 C13 C14 C15 -58.0(14) . . . . ?
C13 C14 C15 B1 159.8(11) . . . . ?
C23 C16 C17 C18 71.6(14) . . . . ?
B1 C16 C17 C18 -51.8(14) . . . . ?
C16 C17 C18 C19 38.0(15) . . . . ?
C17 C18 C19 C20 -39.8(16) . . . . ?
C18 C19 C20 C21 -68.4(13) . . . . ?
C18 C19 C20 B1 54.6(15) . . . . ?
C19 C20 C21 C22 72.0(13) . . . . ?
B1 C20 C21 C22 -49.7(13) . . . . ?
C20 C21 C22 C23 40.3(15) . . . . ?
B1 C16 C23 C22 55.9(13) . . . . ?
C17 C16 C23 C22 -65.5(13) . . . . ?
C21 C22 C23 C16 -42.7(14) . . . . ?
C29 C24 C25 C26 -0.6(17) . . . . ?
P1 C24 C25 C26 177.1(9) . . . . ?
C24 C25 C26 C27 0.7(18) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C25 C24 C29 C28 0.1(18) . . . . ?
P1 C24 C29 C28 -177.5(10) . . . . ?
C27 C28 C29 C24 0.2(19) . . . . ?
C4 C5 C30 C31 7(2) . . . . ?
N1 C5 C30 C31 -177.5(11) . . . . ?
C4 C5 C30 N4 -175.1(11) . . . . ?
N1 C5 C30 N4 0.6(15) . . . . ?
N4 C30 C31 C32 1.6(13) . . . . ?
C5 C30 C31 C32 179.8(11) . . . . ?
C30 C31 C32 N5 -0.9(12) . . . . ?
C30 C31 C32 C33 179.9(11) . . . . ?
C31 C32 C33 C34 -1.6(18) . . . . ?
N5 C32 C33 C34 179.4(11) . . . . ?
C31 C32 C33 C35 116.5(15) . . . . ?
N5 C32 C33 C35 -62.6(15) . . . . ?
C31 C32 C33 C36 -122.3(14) . . . . ?
N5 C32 C33 C36 58.7(16) . . . . ?
N5 C37 C38 C39 -53.8(15) . . . . ?
C37 C38 C39 B2 161.7(10) . . . . ?
C47 C40 C41 C42 71.8(13) . . . . ?
B2 C40 C41 C42 -47.6(14) . . . . ?
C40 C41 C42 C43 36.2(15) . . . . ?
C41 C42 C43 C44 -40.1(14) . . . . ?
C42 C43 C44 C45 -67.2(12) . . . . ?
C42 C43 C44 B2 52.8(13) . . . . ?
C43 C44 C45 C46 70.8(13) . . . . ?
B2 C44 C45 C46 -50.7(15) . . . . ?
C44 C45 C46 C47 35.5(16) . . . . ?
C45 C46 C47 C40 -38.7(16) . . . . ?
C41 C40 C47 C46 -68.8(14) . . . . ?
B2 C40 C47 C46 55.7(15) . . . . ?
C53 C48 C49 C50 2.0(17) . . . . ?
P2 C48 C49 C50 -174.5(9) . . . . ?
C48 C49 C50 C51 -3.0(19) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C49 C48 C53 C52 -1.4(18) . . . . ?
P2 C48 C53 C52 175.0(9) . . . . ?
C51 C52 C53 C48 2(2) . . . . ?
C57 O1 C54 C55 -20(2) . . . . ?
O1 C54 C55 C56 33(2) . . . . ?
C54 C55 C56 C57 -31(2) . . . . ?
C55 C56 C57 O1 19(3) . . . . ?
C54 O1 C57 C56 0(3) . . . . ?
C61 O2 C58 C59 38(6) . . . . ?
O2 C58 C59 C60 -41(7) . . . . ?
C58 C59 C60 C61 25(9) . . . . ?
C59 C60 C61 O2 -3(11) . . . . ?
C58 O2 C61 C60 -21(10) . . . . ?
C61B O2B C58B C59B 31(3) . . . . ?
O2B C58B C59B C60B -27(4) . . . . ?
C58B C59B C60B C61B 9(4) . . . . ?
C59B C60B C61B O2B 10(4) . . . . ?
C58B O2B C61B C60B -25(4) . . . . ?
C66 O3 C63 C64 -14(5) . . . . ?
O3 C63 C64 C65 32(5) . . . . ?
C63 C64 C65 C66 -35(5) . . . . ?
C64 C65 C66 O3 28(4) . . . . ?
C63 O3 C66 C65 -10(5) . . . . ?
C70 O4 C67 C68 -32(4) . . . . ?
O4 C67 C68 C69 18(6) . . . . ?
C67 C68 C69 C70 6(7) . . . . ?
C68 C69 C70 O4 -25(7) . . . . ?
C67 O4 C70 C69 37(6) . . . . ?
C23 C16 B1 C20 -63.0(13) . . . . ?
C17 C16 B1 C20 62.8(12) . . . . ?
C23 C16 B1 C15 173.0(10) . . . . ?
C17 C16 B1 C15 -61.1(14) . . . . ?
C23 C16 B1 P1 57.1(12) . . . . ?
C17 C16 B1 P1 -177.1(8) . . . . ?
C21 C20 B1 C16 59.2(12) . . . . ?
C19 C20 B1 C16 -65.3(13) . . . . ?
C21 C20 B1 C15 -174.3(9) . . . . ?
C19 C20 B1 C15 61.2(12) . . . . ?
C21 C20 B1 P1 -61.4(11) . . . . ?
C19 C20 B1 P1 174.2(8) . . . . ?
C14 C15 B1 C16 169.7(11) . . . . ?
C14 C15 B1 C20 48.6(13) . . . . ?
C14 C15 B1 P1 -69.3(11) . . . . ?
C38 C39 B2 C44 167.8(10) . . . . ?
C38 C39 B2 C40 44.9(14) . . . . ?
C38 C39 B2 P2 -71.2(10) . . . . ?
C43 C44 B2 C39 175.6(10) . . . . ?
C45 C44 B2 C39 -62.0(13) . . . . ?
C43 C44 B2 C40 -56.4(12) . . . . ?
C45 C44 B2 C40 66.0(12) . . . . ?
C43 C44 B2 P2 60.7(11) . . . . ?
C45 C44 B2 P2 -177.0(9) . . . . ?
C41 C40 B2 C39 -176.0(9) . . . . ?
C47 C40 B2 C39 61.0(12) . . . . ?
C41 C40 B2 C44 55.3(13) . . . . ?
C47 C40 B2 C44 -67.6(12) . . . . ?
C41 C40 B2 P2 -64.2(11) . . . . ?
C47 C40 B2 P2 172.9(8) . . . . ?
C6 C1 N1 C5 -177.2(10) . . . . ?
C2 C1 N1 C5 -0.9(17) . . . . ?
C6 C1 N1 Fe1 3.2(14) . . . . ?
C2 C1 N1 Fe1 179.5(8) . . . . ?
C4 C5 N1 C1 -1.4(19) . . . . ?
C30 C5 N1 C1 -176.7(10) . . . . ?
C4 C5 N1 Fe1 178.2(10) . . . . ?
C30 C5 N1 Fe1 2.9(14) . . . . ?
C7 C6 N2 N3 0.3(11) . . . . ?
C1 C6 N2 N3 179.4(9) . . . . ?
C7 C6 N2 Fe1 177.0(7) . . . . ?
C1 C6 N2 Fe1 -3.9(12) . . . . ?
C6 N2 N3 C8 -0.1(11) . . . . ?
Fe1 N2 N3 C8 -175.1(8) . . . . ?
C6 N2 N3 C13 -176.2(9) . . . . ?
Fe1 N2 N3 C13 8.7(15) . . . . ?
C7 C8 N3 N2 -0.2(11) . . . . ?
C9 C8 N3 N2 -178.3(10) . . . . ?
C7 C8 N3 C13 175.5(10) . . . . ?
C9 C8 N3 C13 -2.6(17) . . . . ?
C14 C13 N3 N2 -43.8(13) . . . . ?
C14 C13 N3 C8 141.0(11) . . . . ?
C31 C30 N4 N5 -1.7(12) . . . . ?
C5 C30 N4 N5 179.9(9) . . . . ?
C31 C30 N4 Fe1 175.3(7) . . . . ?
C5 C30 N4 Fe1 -3.2(12) . . . . ?
C30 N4 N5 C32 1.1(11) . . . . ?
Fe1 N4 N5 C32 -174.4(8) . . . . ?
C30 N4 N5 C37 -175.8(9) . . . . ?
Fe1 N4 N5 C37 8.8(16) . . . . ?
C31 C32 N5 N4 -0.2(12) . . . . ?
C33 C32 N5 N4 179.1(10) . . . . ?
C31 C32 N5 C37 176.2(11) . . . . ?
C33 C32 N5 C37 -4.5(19) . . . . ?
C38 C37 N5 N4 -44.2(14) . . . . ?
C38 C37 N5 C32 139.5(11) . . . . ?
C25 C24 P1 B1 49.7(11) . . . . ?
C29 C24 P1 B1 -132.6(9) . . . . ?
C25 C24 P1 Fe1 -84.1(9) . . . . ?
C29 C24 P1 Fe1 93.6(9) . . . . ?
C49 C48 P2 B2 -135.5(10) . . . . ?
C53 C48 P2 B2 48.1(12) . . . . ?
C49 C48 P2 Fe1 91.4(10) . . . . ?
C53 C48 P2 Fe1 -85.1(9) . . . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK3188_0m
_database_code_depnum_ccdc_archive 'CCDC 1884229'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H73 B2 Fe N5 S2'
_chemical_formula_weight         921.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.8853(10)
_cell_length_b                   11.6376(5)
_cell_length_c                   19.0401(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.8255(16)
_cell_angle_gamma                90
_cell_volume                     4946.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      3.1049
_cell_measurement_theta_max      32.2956

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.430
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35885
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.249
_diffrn_reflns_theta_max         33.208
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9150
_reflns_number_gt                6037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev900 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+2.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9150
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.500000 0.1433(2) 0.750000 0.0298(5) Uani 1 2 d S T P . .
H1 H 0.500000 0.061661 0.750001 0.036 Uiso 1 2 calc R U P . .
C2 C 0.45320(8) 0.20295(14) 0.69739(10) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.421125 0.163091 0.661142 0.037 Uiso 1 1 calc R U . . .
C3 C 0.45463(7) 0.32243(13) 0.69929(9) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.40958(7) 0.39736(13) 0.64701(8) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.35506(7) 0.37448(13) 0.58963(8) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.336593 0.301613 0.575311 0.028 Uiso 1 1 calc R U . . .
C6 C 0.33348(7) 0.48001(13) 0.55792(8) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.27604(7) 0.50723(14) 0.49335(9) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.28899(9) 0.56330(16) 0.42769(9) 0.0333(4) Uani 1 1 d . . . . .
H8A H 0.315876 0.513774 0.412492 0.050 Uiso 1 1 calc R U . . .
H8B H 0.308013 0.638235 0.443518 0.050 Uiso 1 1 calc R U . . .
H8C H 0.251356 0.573650 0.385185 0.050 Uiso 1 1 calc R U . . .
C9 C 0.24279(8) 0.39392(16) 0.46400(11) 0.0378(4) Uani 1 1 d . . . . .
H9A H 0.204466 0.410437 0.423937 0.057 Uiso 1 1 calc R U . . .
H9B H 0.235486 0.353815 0.505181 0.057 Uiso 1 1 calc R U . . .
H9C H 0.267254 0.345314 0.444182 0.057 Uiso 1 1 calc R U . . .
C10 C 0.23480(8) 0.58184(16) 0.52078(12) 0.0357(4) Uani 1 1 d . . . . .
H10A H 0.196747 0.594381 0.479317 0.054 Uiso 1 1 calc R U . . .
H10B H 0.254113 0.656020 0.538382 0.054 Uiso 1 1 calc R U . . .
H10C H 0.227253 0.542700 0.562113 0.054 Uiso 1 1 calc R U . . .
C11 C 0.37811(8) 0.68355(13) 0.58357(9) 0.0245(3) Uani 1 1 d . . . . .
H11A H 0.338934 0.710192 0.547976 0.029 Uiso 1 1 calc R U . . .
H11B H 0.408490 0.697356 0.560188 0.029 Uiso 1 1 calc R U . . .
C12 C 0.39435(7) 0.75280(13) 0.65572(9) 0.0240(3) Uani 1 1 d . . . . .
H12A H 0.392369 0.835471 0.642792 0.029 Uiso 1 1 calc R U . . .
H12B H 0.436340 0.735198 0.687246 0.029 Uiso 1 1 calc R U . . .
C13 C 0.35472(7) 0.73154(14) 0.70241(9) 0.0253(3) Uani 1 1 d . . . . .
H13A H 0.342447 0.649801 0.697371 0.030 Uiso 1 1 calc R U . . .
H13B H 0.317984 0.778641 0.681653 0.030 Uiso 1 1 calc R U . . .
C14 C 0.34526(9) 0.75818(17) 0.84172(10) 0.0328(4) Uani 1 1 d . . . . .
H14 H 0.325484 0.681190 0.835356 0.039 Uiso 1 1 calc R U . . .
C15 C 0.29605(9) 0.85066(19) 0.80944(12) 0.0399(4) Uani 1 1 d . . . . .
H15A H 0.269048 0.824912 0.759270 0.048 Uiso 1 1 calc R U . . .
H15B H 0.271961 0.855062 0.842267 0.048 Uiso 1 1 calc R U . . .
C16 C 0.31836(10) 0.97147(18) 0.80164(12) 0.0410(5) Uani 1 1 d . . . . .
H16A H 0.330754 1.009684 0.851290 0.049 Uiso 1 1 calc R U . . .
H16B H 0.284530 1.015983 0.766808 0.049 Uiso 1 1 calc R U . . .
C17 C 0.37101(9) 0.97675(16) 0.77293(11) 0.0336(4) Uani 1 1 d . . . . .
H17A H 0.389308 1.054115 0.783766 0.040 Uiso 1 1 calc R U . . .
H17B H 0.355040 0.966942 0.717670 0.040 Uiso 1 1 calc R U . . .
C18 C 0.42048(8) 0.88624(15) 0.80713(10) 0.0290(3) Uani 1 1 d . . . . .
H18 H 0.449177 0.889513 0.779648 0.035 Uiso 1 1 calc R U . . .
C19 C 0.45569(9) 0.90715(17) 0.89156(11) 0.0383(4) Uani 1 1 d . . . . .
H19A H 0.491640 0.857338 0.907328 0.046 Uiso 1 1 calc R U . . .
H19B H 0.469676 0.987874 0.898168 0.046 Uiso 1 1 calc R U . . .
C20 C 0.42068(10) 0.88458(19) 0.94432(11) 0.0427(5) Uani 1 1 d . . . . .
H20A H 0.449648 0.877978 0.996403 0.051 Uiso 1 1 calc R U . . .
H20B H 0.394853 0.951886 0.942505 0.051 Uiso 1 1 calc R U . . .
C21 C 0.38137(10) 0.77639(19) 0.92591(11) 0.0401(5) Uani 1 1 d . . . . .
H21A H 0.353037 0.780433 0.953188 0.048 Uiso 1 1 calc R U . . .
H21B H 0.407341 0.708537 0.944993 0.048 Uiso 1 1 calc R U . . .
C22 C 0.43125(8) 0.50556(15) 0.85080(9) 0.0287(3) Uani 1 1 d . . . . .
C23 C 0.37949(9) 0.45158(16) 0.80489(11) 0.0343(4) Uani 1 1 d . . . . .
H23 H 0.352061 0.492502 0.763854 0.041 Uiso 1 1 calc R U . . .
C24 C 0.36704(9) 0.33885(17) 0.81780(12) 0.0378(4) Uani 1 1 d . . . . .
H24 H 0.331719 0.302604 0.785207 0.045 Uiso 1 1 calc R U . . .
C25 C 0.40661(11) 0.27857(18) 0.87892(13) 0.0447(5) Uani 1 1 d . . . . .
H25 H 0.398396 0.201135 0.887774 0.054 Uiso 1 1 calc R U . . .
C26 C 0.45751(10) 0.33200(18) 0.92620(12) 0.0405(4) Uani 1 1 d . . . . .
H26 H 0.484033 0.292229 0.968552 0.049 Uiso 1 1 calc R U . . .
C27 C 0.46987(9) 0.44404(17) 0.91173(10) 0.0344(4) Uani 1 1 d . . . . .
H27 H 0.505467 0.479811 0.944037 0.041 Uiso 1 1 calc R U . . .
B1 B 0.38704(9) 0.76155(16) 0.79117(10) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.38010(15) 0.750000 0.0218(4) Uani 1 2 d S T P . .
N2 N 0.42128(6) 0.51032(11) 0.65145(7) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.37477(6) 0.55975(11) 0.59665(7) 0.0216(2) Uani 1 1 d . . . . .
S1 S 0.45529(2) 0.64526(4) 0.83355(2) 0.02865(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.56174(3) 0.750000 0.02405(9) 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
C1 C2 1.392(2) 2_656 ?
C1 C2 1.392(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(2) . ?
C2 H2 0.9500 . ?
C3 N1 1.3465(17) . ?
C3 C4 1.466(2) . ?
C4 N2 1.340(2) . ?
C4 C5 1.396(2) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 N3 1.3640(19) . ?
C6 C7 1.515(2) . ?
C7 C8 1.536(2) . ?
C7 C10 1.537(3) . ?
C7 C9 1.538(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.469(2) . ?
C11 C12 1.519(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.627(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.541(3) . ?
C14 C15 1.550(3) . ?
C14 B1 1.615(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.540(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.543(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.546(3) . ?
C18 B1 1.632(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.541(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.385(3) . ?
C22 C27 1.396(2) . ?
C22 S1 1.7930(19) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 S1 2.0504(19) . ?
N1 Fe1 2.1139(18) . ?
N2 N3 1.3526(18) . ?
N2 Fe1 2.2148(13) . ?
S1 Fe1 2.4134(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
C2 C1 C2 120.2(2) 2_656 . ?
C2 C1 H1 119.9 2_656 . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 118.28(16) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C3 C2 121.53(15) . . ?
N1 C3 C4 113.58(14) . . ?
C2 C3 C4 124.88(14) . . ?
N2 C4 C5 110.62(13) . . ?
N2 C4 C3 117.02(13) . . ?
C5 C4 C3 132.34(14) . . ?
C6 C5 C4 105.73(14) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N3 C6 C5 106.39(13) . . ?
N3 C6 C7 124.65(13) . . ?
C5 C6 C7 128.95(14) . . ?
C6 C7 C8 111.28(14) . . ?
C6 C7 C10 110.32(14) . . ?
C8 C7 C10 112.05(14) . . ?
C6 C7 C9 108.49(13) . . ?
C8 C7 C9 107.20(14) . . ?
C10 C7 C9 107.30(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 112.25(13) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 115.30(13) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 B1 113.92(14) . . ?
C12 C13 H13A 108.8 . . ?
B1 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
B1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C21 C14 C15 112.46(16) . . ?
C21 C14 B1 112.38(16) . . ?
C15 C14 B1 106.79(15) . . ?
C21 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
B1 C14 H14 108.4 . . ?
C16 C15 C14 115.81(17) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 115.32(16) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 114.97(16) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 112.53(14) . . ?
C17 C18 B1 106.12(14) . . ?
C19 C18 B1 112.51(15) . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
B1 C18 H18 108.5 . . ?
C20 C19 C18 115.49(16) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 114.87(16) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C14 114.91(17) . . ?
C20 C21 H21A 108.5 . . ?
C14 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C14 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 118.02(17) . . ?
C23 C22 S1 124.59(14) . . ?
C27 C22 S1 117.21(14) . . ?
C22 C23 C24 121.12(19) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.86(19) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.71(19) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.72(19) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.54(19) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C14 B1 C13 116.65(15) . . ?
C14 B1 C18 106.01(14) . . ?
C13 B1 C18 113.85(14) . . ?
C14 B1 S1 108.83(12) . . ?
C13 B1 S1 106.52(11) . . ?
C18 B1 S1 104.22(12) . . ?
C3 N1 C3 120.21(19) 2_656 . ?
C3 N1 Fe1 119.89(9) 2_656 . ?
C3 N1 Fe1 119.89(9) . . ?
C4 N2 N3 105.82(12) . . ?
C4 N2 Fe1 114.43(10) . . ?
N3 N2 Fe1 139.08(10) . . ?
N2 N3 C6 111.43(12) . . ?
N2 N3 C11 117.94(13) . . ?
C6 N3 C11 130.39(13) . . ?
C22 S1 B1 114.15(8) . . ?
C22 S1 Fe1 90.06(6) . . ?
B1 S1 Fe1 118.85(6) . . ?
N1 Fe1 N2 74.33(3) . 2_656 ?
N1 Fe1 N2 74.33(3) . . ?
N2 Fe1 N2 148.65(7) 2_656 . ?
N1 Fe1 S1 113.752(13) . . ?
N2 Fe1 S1 89.52(4) 2_656 . ?
N2 Fe1 S1 103.06(4) . . ?
N1 Fe1 S1 113.751(13) . 2_656 ?
N2 Fe1 S1 103.06(4) 2_656 2_656 ?
N2 Fe1 S1 89.52(4) . 2_656 ?
S1 Fe1 S1 132.50(3) . 2_656 ?

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
C2 C1 C2 C3 -0.23(12) 2_656 . . . ?
C1 C2 C3 N1 0.5(2) . . . . ?
C1 C2 C3 C4 178.68(14) . . . . ?
N1 C3 C4 N2 5.7(2) . . . . ?
C2 C3 C4 N2 -172.65(17) . . . . ?
N1 C3 C4 C5 -176.14(16) . . . . ?
C2 C3 C4 C5 5.5(3) . . . . ?
N2 C4 C5 C6 0.46(19) . . . . ?
C3 C4 C5 C6 -177.81(17) . . . . ?
C4 C5 C6 N3 -0.13(18) . . . . ?
C4 C5 C6 C7 179.93(16) . . . . ?
N3 C6 C7 C8 61.0(2) . . . . ?
C5 C6 C7 C8 -119.06(18) . . . . ?
N3 C6 C7 C10 -64.0(2) . . . . ?
C5 C6 C7 C10 115.92(18) . . . . ?
N3 C6 C7 C9 178.71(16) . . . . ?
C5 C6 C7 C9 -1.4(2) . . . . ?
N3 C11 C12 C13 -53.24(19) . . . . ?
C11 C12 C13 B1 155.88(14) . . . . ?
C21 C14 C15 C16 70.5(2) . . . . ?
B1 C14 C15 C16 -53.2(2) . . . . ?
C14 C15 C16 C17 40.7(2) . . . . ?
C15 C16 C17 C18 -42.1(2) . . . . ?
C16 C17 C18 C19 -68.0(2) . . . . ?
C16 C17 C18 B1 55.5(2) . . . . ?
C17 C18 C19 C20 70.0(2) . . . . ?
B1 C18 C19 C20 -49.8(2) . . . . ?
C18 C19 C20 C21 41.8(2) . . . . ?
C19 C20 C21 C14 -43.3(3) . . . . ?
C15 C14 C21 C20 -67.3(2) . . . . ?
B1 C14 C21 C20 53.3(2) . . . . ?
C27 C22 C23 C24 -1.6(3) . . . . ?
S1 C22 C23 C24 173.33(15) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 -1.6(3) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
S1 C22 C27 C26 -174.92(15) . . . . ?
C21 C14 B1 C13 174.51(15) . . . . ?
C15 C14 B1 C13 -61.72(19) . . . . ?
C21 C14 B1 C18 -57.55(19) . . . . ?
C15 C14 B1 C18 66.21(17) . . . . ?
C21 C14 B1 S1 54.03(18) . . . . ?
C15 C14 B1 S1 177.79(12) . . . . ?
C12 C13 B1 C14 171.77(14) . . . . ?
C12 C13 B1 C18 47.76(19) . . . . ?
C12 C13 B1 S1 -66.53(15) . . . . ?
C17 C18 B1 C14 -67.65(17) . . . . ?
C19 C18 B1 C14 55.83(19) . . . . ?
C17 C18 B1 C13 61.93(18) . . . . ?
C19 C18 B1 C13 -174.60(15) . . . . ?
C17 C18 B1 S1 177.58(12) . . . . ?
C19 C18 B1 S1 -58.95(16) . . . . ?
C2 C3 N1 C3 -0.24(13) . . . 2_656 ?
C4 C3 N1 C3 -178.63(16) . . . 2_656 ?
C2 C3 N1 Fe1 179.76(13) . . . . ?
C4 C3 N1 Fe1 1.36(16) . . . . ?
C5 C4 N2 N3 -0.60(18) . . . . ?
C3 C4 N2 N3 177.96(14) . . . . ?
C5 C4 N2 Fe1 171.91(11) . . . . ?
C3 C4 N2 Fe1 -9.53(18) . . . . ?
C4 N2 N3 C6 0.52(18) . . . . ?
Fe1 N2 N3 C6 -169.04(12) . . . . ?
C4 N2 N3 C11 -174.50(13) . . . . ?
Fe1 N2 N3 C11 15.9(2) . . . . ?
C5 C6 N3 N2 -0.24(18) . . . . ?
C7 C6 N3 N2 179.70(14) . . . . ?
C5 C6 N3 C11 173.98(15) . . . . ?
C7 C6 N3 C11 -6.1(3) . . . . ?
C12 C11 N3 N2 -50.05(19) . . . . ?
C12 C11 N3 C6 136.04(17) . . . . ?
C23 C22 S1 B1 38.54(18) . . . . ?
C27 C22 S1 B1 -146.48(14) . . . . ?
C23 C22 S1 Fe1 -83.41(16) . . . . ?
C27 C22 S1 Fe1 91.56(14) . . . . ?

_refine_diff_density_max         0.758
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK217_0m
_database_code_depnum_ccdc_archive 'CCDC 1884225'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H126 B4 Fe2 N14, 3.272(C H2 Cl2)'
_chemical_formula_sum            'C89.49 H132.99 B4 Cl6.99 Fe2 N14'
_chemical_formula_weight         1807.60

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.7395(8)
_cell_length_b                   31.7053(18)
_cell_length_c                   22.0966(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.451(2)
_cell_angle_gamma                90
_cell_volume                     10325.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      3.0484
_cell_measurement_theta_max      34.9680

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             3834.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123502
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             24774
_reflns_number_gt                23021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+45.5669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
The structure exhibits pseudo-inversion and pseudo-twofold symmetry 
emulating space group C2/c. The higher symmetry is broken by ordering of 
the borabicyclononane of B1 and B3. Refined as an inversion twin.

Dichloromethane solvate molecules are extensively disordered. All 
methylene chloride moieties were restrained to have similar geometries. 
Uij components of ADPs were restrained to be similar for atoms closer to 
each other than 2.0 Angstrom. A weak anti-bumping restraint was applied to 
keep solvate H atoms from approaching main moiety H atoms too closely. 
Atoms Cl8 and C92 and atoms Cl16 and C97 were constrained to share a site 
and ADP. Due to the extensive and sequential disorder no attempts were 
made to match occupancy rates and occupancies for all solvate molecules 
were independently refined. Occupancies refined to values between 0.800(6)
and 0.059(5).
;
_refine_ls_abs_structure_Flack   0.445(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         24774
_refine_ls_number_parameters     1314
_refine_ls_number_restraints     808
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1830(4) 0.16009(16) 0.2848(2) 0.0199(10) Uani 1 1 d . . . . .
C2 C 0.1707(4) 0.13955(17) 0.2296(2) 0.0259(11) Uani 1 1 d . . . . .
H2 H 0.126760 0.149120 0.201130 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2244(5) 0.10488(17) 0.2175(2) 0.0343(14) Uani 1 1 d . . . . .
H3 H 0.217129 0.090254 0.180242 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2884(5) 0.09133(18) 0.2591(3) 0.0338(13) Uani 1 1 d . . . . .
H4 H 0.325798 0.067674 0.250783 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2967(4) 0.11309(16) 0.3133(2) 0.0242(10) Uani 1 1 d . . . . .
C6 C 0.1345(4) 0.19777(16) 0.3037(2) 0.0209(10) Uani 1 1 d . . . . .
C7 C 0.0805(4) 0.22490(18) 0.2706(2) 0.0269(11) Uani 1 1 d . . . . .
H7 H 0.061771 0.221802 0.229621 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0592(3) 0.25739(16) 0.3092(2) 0.0237(10) Uani 1 1 d . . . . .
C9 C 0.0062(4) 0.29743(18) 0.2958(2) 0.0335(12) Uani 1 1 d . . . . .
C10 C -0.0321(6) 0.2932(2) 0.2309(3) 0.0510(18) Uani 1 1 d . . . . .
H10A H -0.067082 0.318576 0.220616 0.077 Uiso 1 1 calc R U . . .
H10B H -0.071665 0.268446 0.228467 0.077 Uiso 1 1 calc R U . . .
H10C H 0.018041 0.290061 0.202425 0.077 Uiso 1 1 calc R U . . .
C11 C -0.0734(4) 0.3046(2) 0.3387(3) 0.0395(14) Uani 1 1 d . . . . .
H11A H -0.109634 0.328554 0.324362 0.059 Uiso 1 1 calc R U . . .
H11B H -0.050047 0.310626 0.379482 0.059 Uiso 1 1 calc R U . . .
H11C H -0.111314 0.279248 0.339813 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0719(5) 0.3350(2) 0.2974(3) 0.0444(16) Uani 1 1 d . . . . .
H12A H 0.119930 0.330527 0.267605 0.067 Uiso 1 1 calc R U . . .
H12B H 0.098935 0.337388 0.337867 0.067 Uiso 1 1 calc R U . . .
H12C H 0.038798 0.360909 0.287579 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3618(4) 0.10315(17) 0.3614(2) 0.0263(11) Uani 1 1 d . . . . .
C14 C 0.4349(5) 0.0761(2) 0.3644(3) 0.0395(15) Uani 1 1 d . . . . .
H14 H 0.454767 0.057677 0.333388 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4738(4) 0.0809(2) 0.4209(3) 0.0351(14) Uani 1 1 d . . . . .
C16 C 0.5567(5) 0.0596(3) 0.4485(3) 0.0492(19) Uani 1 1 d . . . . .
C17 C 0.5362(5) 0.0344(3) 0.5065(3) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.486075 0.014839 0.498628 0.082 Uiso 1 1 calc R U . . .
H17B H 0.519234 0.053954 0.538879 0.082 Uiso 1 1 calc R U . . .
H17C H 0.590273 0.018532 0.518836 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6323(4) 0.0916(3) 0.4622(3) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.638876 0.110791 0.427726 0.090 Uiso 1 1 calc R U . . .
H18B H 0.689618 0.076614 0.469162 0.090 Uiso 1 1 calc R U . . .
H18C H 0.616768 0.107838 0.498390 0.090 Uiso 1 1 calc R U . . .
C19 C 0.5928(6) 0.0279(3) 0.4007(4) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.545313 0.007401 0.390774 0.107 Uiso 1 1 calc R U . . .
H19B H 0.645955 0.013156 0.417196 0.107 Uiso 1 1 calc R U . . .
H19C H 0.610025 0.043284 0.364071 0.107 Uiso 1 1 calc R U . . .
C20 C 0.0950(3) 0.26941(14) 0.4229(2) 0.0200(9) Uani 1 1 d . . . . .
H20A H 0.082566 0.299755 0.416325 0.024 Uiso 1 1 calc R U . . .
H20B H 0.154300 0.267051 0.443969 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0212(4) 0.25107(15) 0.4636(2) 0.0221(9) Uani 1 1 d . . . . .
H21A H 0.043071 0.224417 0.481951 0.027 Uiso 1 1 calc R U . . .
H21B H -0.033469 0.244639 0.438995 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0036(4) 0.28231(16) 0.5139(2) 0.0252(10) Uani 1 1 d . . . . .
H22A H -0.026137 0.308494 0.494560 0.030 Uiso 1 1 calc R U . . .
H22B H 0.052651 0.289615 0.536308 0.030 Uiso 1 1 calc R U . . .
C23 C -0.1748(3) 0.24942(18) 0.5351(2) 0.0273(11) Uani 1 1 d . . . . .
H23 H -0.161512 0.226169 0.505935 0.033 Uiso 1 1 calc R U . . .
C24 C -0.2215(4) 0.28578(19) 0.5006(2) 0.0313(12) Uani 1 1 d . . . . .
H24A H -0.281915 0.275916 0.486697 0.038 Uiso 1 1 calc R U . . .
H24B H -0.185431 0.292049 0.464032 0.038 Uiso 1 1 calc R U . . .
C25 C -0.2343(5) 0.3274(2) 0.5364(2) 0.0428(16) Uani 1 1 d . . . . .
H25A H -0.246524 0.350489 0.507238 0.051 Uiso 1 1 calc R U . . .
H25B H -0.288524 0.324544 0.562275 0.051 Uiso 1 1 calc R U . . .
C26 C -0.1543(5) 0.3400(2) 0.5761(3) 0.0450(17) Uani 1 1 d . . . . .
H26A H -0.175413 0.361166 0.605789 0.054 Uiso 1 1 calc R U . . .
H26B H -0.108600 0.353970 0.550262 0.054 Uiso 1 1 calc R U . . .
C27 C -0.1068(4) 0.3036(2) 0.6112(2) 0.0349(13) Uani 1 1 d . . . . .
H27 H -0.050206 0.314941 0.630479 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1671(5) 0.2850(3) 0.6611(3) 0.052(2) Uani 1 1 d . . . . .
H28A H -0.187548 0.308505 0.687214 0.062 Uiso 1 1 calc R U . . .
H28B H -0.129024 0.266229 0.686521 0.062 Uiso 1 1 calc R U . . .
C29 C -0.2516(5) 0.2600(3) 0.6407(3) 0.054(2) Uani 1 1 d . . . . .
H29A H -0.272644 0.242380 0.674897 0.065 Uiso 1 1 calc R U . . .
H29B H -0.300822 0.280052 0.630450 0.065 Uiso 1 1 calc R U . . .
C30 C -0.2346(4) 0.2317(2) 0.5865(3) 0.0417(15) Uani 1 1 d . . . . .
H30A H -0.294178 0.223926 0.568706 0.050 Uiso 1 1 calc R U . . .
H30B H -0.206072 0.205343 0.601376 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4251(4) 0.12525(18) 0.5132(2) 0.0243(10) Uani 1 1 d . . . . .
H31A H 0.410155 0.155692 0.514200 0.029 Uiso 1 1 calc R U . . .
H31B H 0.487480 0.121812 0.529384 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3592(4) 0.10146(17) 0.5540(2) 0.0224(10) Uani 1 1 d . . . . .
H32A H 0.296892 0.112371 0.547615 0.027 Uiso 1 1 calc R U . . .
H32B H 0.359458 0.071127 0.543438 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3865(3) 0.10691(16) 0.6204(2) 0.0200(10) Uani 1 1 d . . . . .
H33A H 0.392105 0.137448 0.628993 0.024 Uiso 1 1 calc R U . . .
H33B H 0.447166 0.094138 0.626504 0.024 Uiso 1 1 calc R U . . .
C34 C 0.2901(4) 0.03689(15) 0.6608(3) 0.0226(10) Uani 1 1 d . . . . .
H34 H 0.264785 0.033539 0.618945 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3779(4) 0.01023(17) 0.6653(3) 0.0278(12) Uani 1 1 d . . . . .
H35A H 0.361607 -0.019875 0.660423 0.033 Uiso 1 1 calc R U . . .
H35B H 0.417713 0.017935 0.631092 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4318(4) 0.01526(19) 0.7241(3) 0.0322(13) Uani 1 1 d . . . . .
H36A H 0.493120 0.003197 0.718488 0.039 Uiso 1 1 calc R U . . .
H36B H 0.401567 -0.001230 0.756238 0.039 Uiso 1 1 calc R U . . .
C37 C 0.4418(4) 0.06197(19) 0.7459(3) 0.0280(12) Uani 1 1 d . . . . .
H37A H 0.461074 0.061835 0.788926 0.034 Uiso 1 1 calc R U . . .
H37B H 0.490628 0.075541 0.722400 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3553(4) 0.08906(17) 0.7399(2) 0.0233(10) Uani 1 1 d . . . . .
H38 H 0.371942 0.119074 0.748304 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2807(4) 0.07613(18) 0.7841(3) 0.0309(12) Uani 1 1 d . . . . .
H39A H 0.307229 0.075810 0.825441 0.037 Uiso 1 1 calc R U . . .
H39B H 0.233169 0.098194 0.783381 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2352(4) 0.03375(19) 0.7730(3) 0.0332(13) Uani 1 1 d . . . . .
H40A H 0.177127 0.033124 0.795221 0.040 Uiso 1 1 calc R U . . .
H40B H 0.274410 0.011267 0.790033 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2159(4) 0.02367(18) 0.7058(3) 0.0310(12) Uani 1 1 d . . . . .
H41A H 0.206181 -0.007104 0.701862 0.037 Uiso 1 1 calc R U . . .
H41B H 0.158540 0.037766 0.693848 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0758(3) 0.11540(15) 0.4519(2) 0.0171(9) Uani 1 1 d . . . . .
C43 C 0.3073(3) 0.24128(15) 0.5052(2) 0.0189(9) Uani 1 1 d . . . . .
C44 C 0.0178(3) 0.10881(16) 0.8018(2) 0.0189(9) Uani 1 1 d . . . . .
C45 C 0.0326(4) 0.08906(16) 0.8576(2) 0.0260(11) Uani 1 1 d . . . . .
H45 H 0.001962 0.063662 0.867561 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0927(4) 0.10731(17) 0.8977(2) 0.0241(10) Uani 1 1 d . . . . .
H46 H 0.105284 0.093951 0.935339 0.029 Uiso 1 1 calc R U . . .
C47 C 0.1346(3) 0.14482(17) 0.8837(2) 0.0212(10) Uani 1 1 d . . . . .
H47 H 0.175615 0.157737 0.911387 0.025 Uiso 1 1 calc R U . . .
C48 C 0.1154(3) 0.16343(15) 0.8277(2) 0.0159(9) Uani 1 1 d . . . . .
C49 C -0.0448(4) 0.09429(16) 0.7549(2) 0.0236(10) Uani 1 1 d . . . . .
C50 C -0.1117(5) 0.0632(2) 0.7548(3) 0.0385(15) Uani 1 1 d . . . . .
H50 H -0.124595 0.043651 0.786228 0.046 Uiso 1 1 calc R U . . .
C51 C -0.1557(4) 0.0668(2) 0.6989(3) 0.0363(14) Uani 1 1 d . . . . .
C52 C -0.2383(5) 0.0418(3) 0.6764(3) 0.0496(19) Uani 1 1 d . . . . .
C53 C -0.2173(6) 0.0194(2) 0.6157(3) 0.0516(19) Uani 1 1 d . . . . .
H53A H -0.268512 0.001310 0.604257 0.077 Uiso 1 1 calc R U . . .
H53B H -0.162506 0.002188 0.620433 0.077 Uiso 1 1 calc R U . . .
H53C H -0.207642 0.040604 0.584136 0.077 Uiso 1 1 calc R U . . .
C54 C -0.3192(5) 0.0708(4) 0.6696(4) 0.071(3) Uani 1 1 d . . . . .
H54A H -0.305595 0.092787 0.639930 0.106 Uiso 1 1 calc R U . . .
H54B H -0.332705 0.083794 0.708721 0.106 Uiso 1 1 calc R U . . .
H54C H -0.371915 0.054437 0.655723 0.106 Uiso 1 1 calc R U . . .
C55 C -0.2588(7) 0.0078(4) 0.7240(4) 0.082(4) Uani 1 1 d . . . . .
H55A H -0.310111 -0.009455 0.710157 0.124 Uiso 1 1 calc R U . . .
H55B H -0.274130 0.021351 0.762455 0.124 Uiso 1 1 calc R U . . .
H55C H -0.205354 -0.010170 0.729724 0.124 Uiso 1 1 calc R U . . .
C56 C 0.1497(3) 0.20395(15) 0.8075(2) 0.0190(9) Uani 1 1 d . . . . .
C57 C 0.1919(4) 0.23702(16) 0.8387(2) 0.0237(10) Uani 1 1 d . . . . .
H57 H 0.211307 0.236901 0.879801 0.028 Uiso 1 1 calc R U . . .
C58 C 0.1997(4) 0.26974(16) 0.7982(2) 0.0244(10) Uani 1 1 d . . . . .
C59 C 0.1581(5) 0.34667(18) 0.8030(3) 0.0453(16) Uani 1 1 d . . . . .
H59A H 0.182139 0.375035 0.810336 0.068 Uiso 1 1 calc R U . . .
H59B H 0.109976 0.340619 0.832089 0.068 Uiso 1 1 calc R U . . .
H59C H 0.133199 0.345103 0.761755 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2693(5) 0.31522(18) 0.8766(2) 0.0375(13) Uani 1 1 d . . . . .
H60A H 0.319709 0.295412 0.882052 0.056 Uiso 1 1 calc R U . . .
H60B H 0.219536 0.307418 0.903524 0.056 Uiso 1 1 calc R U . . .
H60C H 0.289863 0.343849 0.886221 0.056 Uiso 1 1 calc R U . . .
C61 C 0.3169(5) 0.3246(2) 0.7696(3) 0.0437(16) Uani 1 1 d . . . . .
H61A H 0.366011 0.304294 0.776615 0.066 Uiso 1 1 calc R U . . .
H61B H 0.338487 0.353087 0.779099 0.066 Uiso 1 1 calc R U . . .
H61C H 0.297725 0.323366 0.727044 0.066 Uiso 1 1 calc R U . . .
C62 C 0.2358(4) 0.31363(18) 0.8104(2) 0.0319(12) Uani 1 1 d . . . . .
C63 C -0.1249(3) 0.11400(17) 0.6070(2) 0.0228(10) Uani 1 1 d . . . . .
H63A H -0.120025 0.145143 0.607031 0.027 Uiso 1 1 calc R U . . .
H63B H -0.186576 0.106571 0.592507 0.027 Uiso 1 1 calc R U . . .
C64 C -0.0557(3) 0.09613(16) 0.5630(2) 0.0200(10) Uani 1 1 d . . . . .
H64A H -0.050030 0.065328 0.569305 0.024 Uiso 1 1 calc R U . . .
H64B H 0.004280 0.109105 0.570957 0.024 Uiso 1 1 calc R U . . .
C65 C -0.0845(3) 0.10484(17) 0.4974(2) 0.0196(9) Uani 1 1 d . . . . .
H65A H -0.091067 0.135697 0.492098 0.024 Uiso 1 1 calc R U . . .
H65B H -0.144907 0.092002 0.490379 0.024 Uiso 1 1 calc R U . . .
C66 C 0.0135(4) 0.03739(17) 0.4527(3) 0.0250(11) Uani 1 1 d . . . . .
H66 H 0.040228 0.032782 0.493926 0.030 Uiso 1 1 calc R U . . .
C67 C -0.0729(4) 0.01077(17) 0.4470(3) 0.0315(13) Uani 1 1 d . . . . .
H67A H -0.055891 -0.019405 0.448781 0.038 Uiso 1 1 calc R U . . .
H67B H -0.112030 0.016718 0.482199 0.038 Uiso 1 1 calc R U . . .
C68 C -0.1282(4) 0.0184(2) 0.3890(3) 0.0348(14) Uani 1 1 d . . . . .
H68A H -0.098972 0.002926 0.355455 0.042 Uiso 1 1 calc R U . . .
H68B H -0.189458 0.006159 0.394445 0.042 Uiso 1 1 calc R U . . .
C69 C -0.1386(4) 0.0645(2) 0.3706(3) 0.0310(13) Uani 1 1 d . . . . .
H69A H -0.187409 0.077158 0.395187 0.037 Uiso 1 1 calc R U . . .
H69B H -0.158777 0.065467 0.327746 0.037 Uiso 1 1 calc R U . . .
C70 C -0.0539(4) 0.09189(17) 0.3772(2) 0.0221(10) Uani 1 1 d . . . . .
H70 H -0.072185 0.121938 0.370826 0.027 Uiso 1 1 calc R U . . .
C71 C 0.0202(4) 0.0811(2) 0.3306(3) 0.0296(12) Uani 1 1 d . . . . .
H71A H -0.007328 0.082212 0.289637 0.035 Uiso 1 1 calc R U . . .
H71B H 0.067621 0.103169 0.332648 0.035 Uiso 1 1 calc R U . . .
C72 C 0.0657(4) 0.0381(2) 0.3388(3) 0.0412(16) Uani 1 1 d . . . . .
H72A H 0.123049 0.037802 0.315869 0.049 Uiso 1 1 calc R U . . .
H72B H 0.025599 0.016084 0.321344 0.049 Uiso 1 1 calc R U . . .
C73 C 0.0865(4) 0.02672(19) 0.4050(3) 0.0362(15) Uani 1 1 d . . . . .
H73A H 0.143313 0.041244 0.416935 0.043 Uiso 1 1 calc R U . . .
H73B H 0.098382 -0.003977 0.407017 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1624(4) 0.27534(15) 0.6844(2) 0.0240(10) Uani 1 1 d . . . . .
H74A H 0.165752 0.306353 0.689093 0.029 Uiso 1 1 calc R U . . .
H74B H 0.104244 0.268551 0.663860 0.029 Uiso 1 1 calc R U . . .
C75 C 0.2414(4) 0.26042(16) 0.6446(2) 0.0234(10) Uani 1 1 d . . . . .
H75A H 0.296931 0.257543 0.669747 0.028 Uiso 1 1 calc R U . . .
H75B H 0.226805 0.232438 0.627221 0.028 Uiso 1 1 calc R U . . .
C76 C 0.2583(4) 0.29210(15) 0.5933(2) 0.0233(10) Uani 1 1 d . . . . .
H76A H 0.271432 0.319889 0.611868 0.028 Uiso 1 1 calc R U . . .
H76B H 0.201353 0.295045 0.569680 0.028 Uiso 1 1 calc R U . . .
C77 C 0.4382(3) 0.26921(19) 0.5766(2) 0.0280(11) Uani 1 1 d . . . . .
H77 H 0.429367 0.244992 0.604973 0.034 Uiso 1 1 calc R U . . .
C78 C 0.4719(4) 0.3072(2) 0.6135(3) 0.0421(15) Uani 1 1 d . . . . .
H78A H 0.533466 0.300693 0.629002 0.050 Uiso 1 1 calc R U . . .
H78B H 0.431870 0.310576 0.648915 0.050 Uiso 1 1 calc R U . . .
C79 C 0.4758(5) 0.3496(2) 0.5799(3) 0.0468(17) Uani 1 1 d . . . . .
H79A H 0.478342 0.372572 0.610288 0.056 Uiso 1 1 calc R U . . .
H79B H 0.532756 0.350718 0.556525 0.056 Uiso 1 1 calc R U . . .
C80 C 0.3969(5) 0.35817(19) 0.5371(3) 0.0411(14) Uani 1 1 d . . . . .
H80A H 0.415558 0.380452 0.508351 0.049 Uiso 1 1 calc R U . . .
H80B H 0.345972 0.369528 0.561014 0.049 Uiso 1 1 calc R U . . .
C81 C 0.3616(4) 0.32009(17) 0.5001(2) 0.0274(10) Uani 1 1 d . . . . .
H81 H 0.303599 0.328615 0.479795 0.033 Uiso 1 1 calc R U . . .
C82 C 0.4286(4) 0.30592(18) 0.4507(2) 0.0285(11) Uani 1 1 d . . . . .
H82A H 0.397357 0.285292 0.424089 0.034 Uiso 1 1 calc R U . . .
H82B H 0.443913 0.330738 0.425554 0.034 Uiso 1 1 calc R U . . .
C83 C 0.5175(4) 0.28593(19) 0.4737(2) 0.0339(12) Uani 1 1 d . . . . .
H83A H 0.559644 0.308682 0.486313 0.041 Uiso 1 1 calc R U . . .
H83B H 0.546179 0.270372 0.440051 0.041 Uiso 1 1 calc R U . . .
C84 C 0.5043(4) 0.2555(2) 0.5274(2) 0.0332(12) Uani 1 1 d . . . . .
H84A H 0.483149 0.228095 0.510990 0.040 Uiso 1 1 calc R U . . .
H84B H 0.564210 0.250609 0.546617 0.040 Uiso 1 1 calc R U . . .
C85 C -0.0319(3) 0.22970(17) 0.6018(2) 0.0242(10) Uani 1 1 d . . . . .
C86 C 0.2269(3) 0.11435(16) 0.6657(2) 0.0198(10) Uani 1 1 d . . . . .
C87 C -0.1689(8) 0.2412(3) 0.8058(6) 0.052(2) Uani 0.800(6) 1 d D U P A 1
H87A H -0.209636 0.256893 0.777961 0.062 Uiso 0.800(6) 1 calc R U P A 1
H87B H -0.202055 0.236765 0.844102 0.062 Uiso 0.800(6) 1 calc R U P A 1
Cl1 Cl -0.0774(3) 0.27080(10) 0.82018(12) 0.0664(9) Uani 0.800(6) 1 d D U P A 1
Cl2 Cl -0.14449(15) 0.19099(8) 0.77322(11) 0.0467(7) Uani 0.800(6) 1 d D U P A
1
C87B C -0.044(4) 0.256(2) 0.805(6) 0.058(4) Uani 0.060(4) 1 d D U P B 2
H87C H 0.004869 0.242003 0.828267 0.069 Uiso 0.060(4) 1 calc R U P B 2
H87D H -0.019302 0.262790 0.764475 0.069 Uiso 0.060(4) 1 calc R U P B 2
Cl1B Cl -0.067(3) 0.3016(10) 0.8392(15) 0.061(5) Uani 0.060(4) 1 d D U P B 2
Cl2B Cl -0.132(3) 0.2211(10) 0.7957(15) 0.056(4) Uani 0.060(4) 1 d D U P B 2
C87C C -0.065(4) 0.2372(15) 0.803(6) 0.056(4) Uani 0.059(5) 1 d D U P C 3
H87E H -0.034085 0.219202 0.832832 0.067 Uiso 0.059(5) 1 calc R U P C 3
H87F H -0.044269 0.228341 0.762059 0.067 Uiso 0.059(5) 1 calc R U P C 3
Cl1C Cl -0.034(3) 0.2866(11) 0.8139(17) 0.060(4) Uani 0.059(5) 1 d D U P C 3
Cl2C Cl -0.180(3) 0.2277(14) 0.807(2) 0.054(4) Uani 0.059(5) 1 d D U P C 3
C88 C 0.2009(12) 0.4129(6) 0.4511(7) 0.094(4) Uani 0.614(8) 1 d D U P D 1
H88A H 0.214147 0.441944 0.465161 0.113 Uiso 0.614(8) 1 calc R U P D 1
H88B H 0.227410 0.393268 0.481199 0.113 Uiso 0.614(8) 1 calc R U P D 1
Cl3 Cl 0.2542(4) 0.40544(14) 0.3847(2) 0.0925(18) Uani 0.614(8) 1 d D U P D 1
Cl4 Cl 0.0838(5) 0.4060(2) 0.4505(3) 0.122(2) Uani 0.614(8) 1 d D U P D 1
C89 C 0.0471(13) 0.4020(9) 0.6214(9) 0.102(4) Uani 0.528(8) 1 d D U P E 1
H89A H 0.035765 0.374624 0.601306 0.122 Uiso 0.528(8) 1 calc R U P E 1
H89B H 0.014618 0.423898 0.597719 0.122 Uiso 0.528(8) 1 calc R U P E 1
Cl5 Cl 0.0005(3) 0.40015(14) 0.6923(3) 0.0803(18) Uani 0.528(8) 1 d D U P E 1
Cl6 Cl 0.1571(5) 0.4121(3) 0.6180(4) 0.104(2) Uani 0.528(8) 1 d D U P E 1
C90 C 0.5561(13) 0.4733(5) 0.6005(6) 0.048(3) Uani 0.409(7) 1 d D U P F 1
H90A H 0.506778 0.479439 0.571173 0.057 Uiso 0.409(7) 1 calc R U P F 1
H90B H 0.588181 0.500245 0.608328 0.057 Uiso 0.409(7) 1 calc R U P F 1
Cl7 Cl 0.6275(6) 0.4416(2) 0.5675(3) 0.0631(17) Uani 0.409(7) 1 d D U P F 1
Cl8 Cl 0.5053(4) 0.45753(18) 0.6688(2) 0.0617(16) Uani 0.409(7) 1 d D U P F 1
C91 C 0.759(2) 0.4701(10) 0.5204(13) 0.079(3) Uani 0.316(7) 1 d D U P G 8
H91A H 0.808279 0.473379 0.550676 0.095 Uiso 0.316(7) 1 calc R U P G 8
H91B H 0.736443 0.498826 0.510823 0.095 Uiso 0.316(7) 1 calc R U P G 8
Cl9 Cl 0.6741(7) 0.4439(3) 0.5539(4) 0.063(2) Uani 0.316(7) 1 d D U P G 8
Cl10 Cl 0.8057(7) 0.4501(4) 0.4562(4) 0.082(2) Uani 0.316(7) 1 d D U P G 8
C92 C 0.5053(4) 0.45753(18) 0.6688(2) 0.0617(16) Uani 0.073(5) 1 d D U P H 2
H92A H 0.511510 0.482869 0.694704 0.074 Uiso 0.073(5) 1 calc R U P H 2
H92B H 0.554536 0.437551 0.679413 0.074 Uiso 0.073(5) 1 calc R U P H 2
Cl11 Cl 0.511(2) 0.4707(11) 0.5968(9) 0.063(5) Uani 0.073(5) 1 d D U P H 2
Cl12 Cl 0.3980(16) 0.4336(11) 0.6798(12) 0.073(5) Uani 0.073(5) 1 d D U P H 2
C93 C 0.806(2) 0.456(2) 0.509(2) 0.080(4) Uani 0.164(6) 1 d D U P I 2
H93A H 0.810999 0.425093 0.503949 0.096 Uiso 0.164(6) 1 calc R U P I 2
H93B H 0.848046 0.465846 0.540811 0.096 Uiso 0.164(6) 1 calc R U P I 2
Cl13 Cl 0.7002(13) 0.4712(6) 0.5210(8) 0.085(3) Uani 0.164(6) 1 d D U P I 2
Cl14 Cl 0.8219(10) 0.4824(6) 0.4413(7) 0.069(3) Uani 0.164(6) 1 d D U P I 2
C94 C 0.781(3) 0.4746(17) 0.463(4) 0.078(3) Uani 0.160(5) 1 d D U P J 4
H94A H 0.726016 0.466565 0.439538 0.094 Uiso 0.160(5) 1 calc R U P J 4
H94B H 0.761125 0.491307 0.498253 0.094 Uiso 0.160(5) 1 calc R U P J 4
Cl15 Cl 0.8445(9) 0.5040(4) 0.4207(6) 0.058(3) Uani 0.160(5) 1 d D U P J 4
Cl16 Cl 0.8339(11) 0.4296(5) 0.4882(8) 0.087(3) Uani 0.160(5) 1 d D U P J 4
C95 C 0.1164(19) 0.4245(10) 0.5987(19) 0.102(5) Uani 0.133(7) 1 d D U P K 5
H95A H 0.138485 0.452843 0.587103 0.123 Uiso 0.133(7) 1 calc R U P K 5
H95B H 0.111044 0.407408 0.561305 0.123 Uiso 0.133(7) 1 calc R U P K 5
Cl17 Cl 0.0163(16) 0.4290(8) 0.6293(13) 0.099(5) Uani 0.133(7) 1 d D U P K 5
Cl18 Cl 0.195(2) 0.4013(9) 0.6465(15) 0.099(6) Uani 0.133(7) 1 d D U P K 5
C96 C 0.131(5) 0.415(5) 0.493(2) 0.107(5) Uani 0.095(6) 1 d D U P L 6
H96A H 0.125955 0.389780 0.467810 0.128 Uiso 0.095(6) 1 calc R U P L 6
H96B H 0.088376 0.436391 0.476223 0.128 Uiso 0.095(6) 1 calc R U P L 6
Cl19 Cl 0.234(3) 0.4340(11) 0.4853(17) 0.102(6) Uani 0.095(6) 1 d D U P L 6
Cl20 Cl 0.091(2) 0.4020(12) 0.5637(17) 0.111(5) Uani 0.095(6) 1 d D U P L 6
C97 C 0.8339(11) 0.4296(5) 0.4882(8) 0.087(3) Uani 0.082(5) 1 d D U P M 7
H97A H 0.854605 0.421886 0.529433 0.104 Uiso 0.082(5) 1 calc R U P M 7
H97B H 0.779836 0.412157 0.479050 0.104 Uiso 0.082(5) 1 calc R U P M 7
Cl21 Cl 0.914(2) 0.4153(11) 0.4408(14) 0.091(5) Uani 0.082(5) 1 d D U P M 7
Cl22 Cl 0.799(2) 0.4806(7) 0.4906(19) 0.082(3) Uani 0.082(5) 1 d D U P M 7
B1 B -0.0787(4) 0.26714(19) 0.5629(2) 0.0232(11) Uani 1 1 d . . . . .
B2 B 0.3165(4) 0.08612(17) 0.6701(2) 0.0178(10) Uani 1 1 d . . . . .
B3 B 0.3394(4) 0.28131(18) 0.5465(2) 0.0211(10) Uani 1 1 d . . . . .
B4 B -0.0156(4) 0.08732(18) 0.4466(3) 0.0185(10) Uani 1 1 d . . . . .
N1 N 0.2445(3) 0.14631(13) 0.32598(19) 0.0186(8) Uani 1 1 d . . . . .
N2 N 0.1482(3) 0.21181(13) 0.36044(19) 0.0180(8) Uani 1 1 d . . . . .
N3 N 0.1013(3) 0.24833(13) 0.36351(18) 0.0197(8) Uani 1 1 d . . . . .
N4 N 0.3540(3) 0.12430(14) 0.41443(19) 0.0219(9) Uani 1 1 d . . . . .
N5 N 0.4222(3) 0.11042(15) 0.4499(2) 0.0255(9) Uani 1 1 d . . . . .
N6 N 0.1398(3) 0.13539(14) 0.45282(19) 0.0211(9) Uani 1 1 d . . . . .
N7 N 0.2860(3) 0.21409(14) 0.4744(2) 0.0222(9) Uani 1 1 d . . . . .
N8 N 0.0594(3) 0.14538(13) 0.78825(19) 0.0166(8) Uani 1 1 d . . . . .
N9 N -0.0459(3) 0.11606(14) 0.70255(19) 0.0214(8) Uani 1 1 d . . . . .
N10 N -0.1134(3) 0.09867(16) 0.6690(2) 0.0270(10) Uani 1 1 d . . . . .
N11 N 0.1324(3) 0.21560(13) 0.74971(18) 0.0185(8) Uani 1 1 d . . . . .
N12 N 0.1638(3) 0.25554(13) 0.74474(18) 0.0230(9) Uani 1 1 d . . . . .
N13 N 0.0006(3) 0.20492(14) 0.6333(2) 0.0231(9) Uani 1 1 d . . . . .
N14 N 0.1623(3) 0.13522(13) 0.6640(2) 0.0204(8) Uani 1 1 d . . . . .
Fe1 Fe 0.23981(4) 0.16964(2) 0.41567(3) 0.01621(14) Uani 1 1 d . . . . .
Fe2 Fe 0.05621(4) 0.16736(2) 0.69768(3) 0.01611(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(7) . ?
C1 C2 1.393(7) . ?
C1 C6 1.455(7) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.336(7) . ?
C5 C13 1.460(8) . ?
C6 N2 1.344(6) . ?
C6 C7 1.378(7) . ?
C7 C8 1.375(7) . ?
C7 H7 0.9500 . ?
C8 N3 1.376(6) . ?
C8 C9 1.519(7) . ?
C9 C11 1.531(9) . ?
C9 C12 1.534(9) . ?
C9 C10 1.543(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.356(7) . ?
C13 C14 1.377(8) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 N5 1.368(7) . ?
C15 C16 1.520(8) . ?
C16 C18 1.536(12) . ?
C16 C17 1.540(10) . ?
C16 C19 1.554(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.476(6) . ?
C20 C21 1.532(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 B1 1.626(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.542(7) . ?
C23 C30 1.548(8) . ?
C23 B1 1.639(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.553(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.554(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.539(10) . ?
C27 B1 1.630(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.542(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N5 1.477(7) . ?
C31 C32 1.530(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 B2 1.649(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C41 1.542(8) . ?
C34 C35 1.549(7) . ?
C34 B2 1.621(7) . ?
C34 H34 1.0000 . ?
C35 C36 1.527(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.564(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.542(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.533(8) . ?
C38 B2 1.643(8) . ?
C38 H38 1.0000 . ?
C39 C40 1.521(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.544(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N6 1.136(7) . ?
C42 B4 1.619(7) . ?
C43 N7 1.141(6) . ?
C43 B3 1.632(7) . ?
C44 N8 1.347(6) . ?
C44 C45 1.398(7) . ?
C44 C49 1.457(7) . ?
C45 C46 1.375(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(7) . ?
C47 H47 0.9500 . ?
C48 N8 1.326(6) . ?
C48 C56 1.453(7) . ?
C49 N9 1.347(7) . ?
C49 C50 1.395(8) . ?
C50 C51 1.396(8) . ?
C50 H50 0.9500 . ?
C51 N10 1.361(7) . ?
C51 C52 1.532(8) . ?
C52 C54 1.512(13) . ?
C52 C55 1.538(11) . ?
C52 C53 1.551(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N11 1.351(6) . ?
C56 C57 1.398(7) . ?
C57 C58 1.375(7) . ?
C57 H57 0.9500 . ?
C58 N12 1.368(6) . ?
C58 C62 1.514(7) . ?
C59 C62 1.561(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.539(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.543(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 N10 1.463(6) . ?
C63 C64 1.523(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.531(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 B4 1.619(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.532(8) . ?
C66 C73 1.550(8) . ?
C66 B4 1.645(8) . ?
C66 H66 1.0000 . ?
C67 C68 1.532(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.526(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.528(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.545(7) . ?
C70 B4 1.635(8) . ?
C70 H70 1.0000 . ?
C71 C72 1.531(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.534(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 N12 1.474(6) . ?
C74 C75 1.538(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.536(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 B3 1.623(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C84 1.530(8) . ?
C77 C78 1.534(8) . ?
C77 B3 1.642(7) . ?
C77 H77 1.0000 . ?
C78 C79 1.537(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.546(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.545(8) . ?
C81 B3 1.636(7) . ?
C81 H81 1.0000 . ?
C82 C83 1.540(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.542(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 N13 1.151(7) . ?
C85 B1 1.617(7) . ?
C86 N14 1.161(7) . ?
C86 B2 1.597(8) . ?
C87 Cl1 1.671(14) . ?
C87 Cl2 1.785(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87B Cl1B 1.66(2) . ?
C87B Cl2B 1.72(2) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C87C Cl1C 1.65(2) . ?
C87C Cl2C 1.72(2) . ?
C87C H87E 0.9900 . ?
C87C H87F 0.9900 . ?
C88 Cl3 1.687(15) . ?
C88 Cl4 1.740(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 Cl6 1.654(17) . ?
C89 Cl5 1.716(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 Cl7 1.632(17) . ?
C90 Cl8 1.763(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 Cl9 1.68(2) . ?
C91 Cl10 1.71(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 Cl11 1.649(18) . ?
C92 Cl12 1.772(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 Cl13 1.65(2) . ?
C93 Cl14 1.73(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 Cl15 1.62(2) . ?
C94 Cl16 1.72(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 Cl17 1.64(2) . ?
C95 Cl18 1.72(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 Cl19 1.64(2) . ?
C96 Cl20 1.72(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 Cl21 1.65(2) . ?
C97 Cl22 1.69(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
N1 Fe1 2.117(4) . ?
N2 N3 1.350(6) . ?
N2 Fe1 2.253(4) . ?
N4 N5 1.343(6) . ?
N4 Fe1 2.214(4) . ?
N6 Fe1 2.012(5) . ?
N7 Fe1 2.029(4) . ?
N8 Fe2 2.119(4) . ?
N9 N10 1.354(6) . ?
N9 Fe2 2.219(4) . ?
N11 N12 1.353(6) . ?
N11 Fe2 2.214(4) . ?
N13 Fe2 2.024(4) . ?
N14 Fe2 2.014(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.3(5) . . ?
N1 C1 C6 113.6(4) . . ?
C2 C1 C6 125.0(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C13 113.3(5) . . ?
C4 C5 C13 125.0(5) . . ?
N2 C6 C7 111.7(5) . . ?
N2 C6 C1 118.0(5) . . ?
C7 C6 C1 130.0(5) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 N3 106.3(4) . . ?
C7 C8 C9 128.6(4) . . ?
N3 C8 C9 124.9(5) . . ?
C8 C9 C11 113.5(5) . . ?
C8 C9 C12 108.7(5) . . ?
C11 C9 C12 110.9(5) . . ?
C8 C9 C10 107.1(5) . . ?
C11 C9 C10 108.2(5) . . ?
C12 C9 C10 108.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 109.7(5) . . ?
N4 C13 C5 117.5(5) . . ?
C14 C13 C5 132.8(5) . . ?
C13 C14 C15 107.2(5) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N5 C15 C14 105.7(5) . . ?
N5 C15 C16 124.4(6) . . ?
C14 C15 C16 130.0(6) . . ?
C15 C16 C18 111.4(6) . . ?
C15 C16 C17 113.6(6) . . ?
C18 C16 C17 109.0(6) . . ?
C15 C16 C19 107.0(6) . . ?
C18 C16 C19 108.0(7) . . ?
C17 C16 C19 107.5(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 113.6(4) . . ?
N3 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 110.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 B1 117.3(4) . . ?
C21 C22 H22A 108.0 . . ?
B1 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
B1 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 C30 112.4(4) . . ?
C24 C23 B1 108.1(5) . . ?
C30 C23 B1 110.2(4) . . ?
C24 C23 H23 108.7 . . ?
C30 C23 H23 108.7 . . ?
B1 C23 H23 108.7 . . ?
C23 C24 C25 116.0(4) . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C24 114.9(5) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 116.0(6) . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 112.5(5) . . ?
C28 C27 B1 110.4(5) . . ?
C26 C27 B1 108.4(4) . . ?
C28 C27 H27 108.5 . . ?
C26 C27 H27 108.5 . . ?
B1 C27 H27 108.5 . . ?
C27 C28 C29 117.3(5) . . ?
C27 C28 H28A 108.0 . . ?
C29 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C29 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C30 C29 C28 113.4(5) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C23 117.5(6) . . ?
C29 C30 H30A 107.9 . . ?
C23 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
C23 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
N5 C31 C32 112.8(4) . . ?
N5 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N5 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 110.3(4) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 B2 115.6(4) . . ?
C32 C33 H33A 108.4 . . ?
B2 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
B2 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C41 C34 C35 114.1(5) . . ?
C41 C34 B2 110.5(4) . . ?
C35 C34 B2 108.5(4) . . ?
C41 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
B2 C34 H34 107.8 . . ?
C36 C35 C34 115.2(5) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 114.1(5) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 115.2(5) . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 113.1(5) . . ?
C39 C38 B2 109.8(5) . . ?
C37 C38 B2 109.3(4) . . ?
C39 C38 H38 108.2 . . ?
C37 C38 H38 108.2 . . ?
B2 C38 H38 108.2 . . ?
C40 C39 C38 116.8(5) . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 114.6(5) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C34 C41 C40 116.0(5) . . ?
C34 C41 H41A 108.3 . . ?
C40 C41 H41A 108.3 . . ?
C34 C41 H41B 108.3 . . ?
C40 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
N6 C42 B4 176.9(5) . . ?
N7 C43 B3 177.4(5) . . ?
N8 C44 C45 120.9(5) . . ?
N8 C44 C49 113.6(4) . . ?
C45 C44 C49 125.4(5) . . ?
C46 C45 C44 118.4(5) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 118.4(5) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
N8 C48 C47 121.4(5) . . ?
N8 C48 C56 113.3(4) . . ?
C47 C48 C56 125.3(5) . . ?
N9 C49 C50 111.0(5) . . ?
N9 C49 C44 116.9(5) . . ?
C50 C49 C44 131.9(5) . . ?
C49 C50 C51 105.5(5) . . ?
C49 C50 H50 127.3 . . ?
C51 C50 H50 127.3 . . ?
N10 C51 C50 106.2(5) . . ?
N10 C51 C52 126.3(5) . . ?
C50 C51 C52 127.4(6) . . ?
C54 C52 C51 110.0(7) . . ?
C54 C52 C55 109.5(7) . . ?
C51 C52 C55 107.5(6) . . ?
C54 C52 C53 110.8(6) . . ?
C51 C52 C53 110.7(6) . . ?
C55 C52 C53 108.2(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N11 C56 C57 110.0(4) . . ?
N11 C56 C48 118.0(4) . . ?
C57 C56 C48 131.7(5) . . ?
C58 C57 C56 106.5(4) . . ?
C58 C57 H57 126.7 . . ?
C56 C57 H57 126.7 . . ?
N12 C58 C57 106.2(4) . . ?
N12 C58 C62 126.2(5) . . ?
C57 C58 C62 127.5(4) . . ?
C62 C59 H59A 109.5 . . ?
C62 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C62 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C60 108.0(4) . . ?
C58 C62 C61 112.1(5) . . ?
C60 C62 C61 107.7(5) . . ?
C58 C62 C59 109.9(5) . . ?
C60 C62 C59 107.9(5) . . ?
C61 C62 C59 111.0(5) . . ?
N10 C63 C64 113.7(4) . . ?
N10 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
N10 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 C65 110.8(4) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 B4 115.1(4) . . ?
C64 C65 H65A 108.5 . . ?
B4 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
B4 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C67 C66 C73 113.8(5) . . ?
C67 C66 B4 107.9(4) . . ?
C73 C66 B4 109.6(5) . . ?
C67 C66 H66 108.5 . . ?
C73 C66 H66 108.5 . . ?
B4 C66 H66 108.5 . . ?
C68 C67 C66 114.8(5) . . ?
C68 C67 H67A 108.6 . . ?
C66 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
C66 C67 H67B 108.6 . . ?
H67A C67 H67B 107.5 . . ?
C69 C68 C67 115.2(5) . . ?
C69 C68 H68A 108.5 . . ?
C67 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C67 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C68 C69 C70 116.0(5) . . ?
C68 C69 H69A 108.3 . . ?
C70 C69 H69A 108.3 . . ?
C68 C69 H69B 108.3 . . ?
C70 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C69 C70 C71 113.0(4) . . ?
C69 C70 B4 108.4(4) . . ?
C71 C70 B4 111.4(4) . . ?
C69 C70 H70 107.9 . . ?
C71 C70 H70 107.9 . . ?
B4 C70 H70 107.9 . . ?
C72 C71 C70 115.4(5) . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C70 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 114.0(5) . . ?
C71 C72 H72A 108.8 . . ?
C73 C72 H72A 108.8 . . ?
C71 C72 H72B 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C66 117.6(5) . . ?
C72 C73 H73A 107.9 . . ?
C66 C73 H73A 107.9 . . ?
C72 C73 H73B 107.9 . . ?
C66 C73 H73B 107.9 . . ?
H73A C73 H73B 107.2 . . ?
N12 C74 C75 112.4(4) . . ?
N12 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
N12 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C76 C75 C74 110.4(4) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 B3 117.2(4) . . ?
C75 C76 H76A 108.0 . . ?
B3 C76 H76A 108.0 . . ?
C75 C76 H76B 108.0 . . ?
B3 C76 H76B 108.0 . . ?
H76A C76 H76B 107.2 . . ?
C84 C77 C78 113.3(5) . . ?
C84 C77 B3 110.2(4) . . ?
C78 C77 B3 108.3(5) . . ?
C84 C77 H77 108.3 . . ?
C78 C77 H77 108.3 . . ?
B3 C77 H77 108.3 . . ?
C77 C78 C79 116.4(5) . . ?
C77 C78 H78A 108.2 . . ?
C79 C78 H78A 108.2 . . ?
C77 C78 H78B 108.2 . . ?
C79 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
C80 C79 C78 115.2(5) . . ?
C80 C79 H79A 108.5 . . ?
C78 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
C78 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C79 C80 C81 116.3(5) . . ?
C79 C80 H80A 108.2 . . ?
C81 C80 H80A 108.2 . . ?
C79 C80 H80B 108.2 . . ?
C81 C80 H80B 108.2 . . ?
H80A C80 H80B 107.4 . . ?
C82 C81 C80 112.7(5) . . ?
C82 C81 B3 110.9(4) . . ?
C80 C81 B3 108.9(4) . . ?
C82 C81 H81 108.0 . . ?
C80 C81 H81 108.0 . . ?
B3 C81 H81 108.0 . . ?
C83 C82 C81 115.6(4) . . ?
C83 C82 H82A 108.4 . . ?
C81 C82 H82A 108.4 . . ?
C83 C82 H82B 108.4 . . ?
C81 C82 H82B 108.4 . . ?
H82A C82 H82B 107.4 . . ?
C82 C83 C84 113.5(4) . . ?
C82 C83 H83A 108.9 . . ?
C84 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
C84 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C77 C84 C83 117.0(5) . . ?
C77 C84 H84A 108.0 . . ?
C83 C84 H84A 108.0 . . ?
C77 C84 H84B 108.0 . . ?
C83 C84 H84B 108.0 . . ?
H84A C84 H84B 107.3 . . ?
N13 C85 B1 174.9(5) . . ?
N14 C86 B2 178.3(5) . . ?
Cl1 C87 Cl2 114.3(7) . . ?
Cl1 C87 H87A 108.7 . . ?
Cl2 C87 H87A 108.7 . . ?
Cl1 C87 H87B 108.7 . . ?
Cl2 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
Cl1B C87B Cl2B 117(3) . . ?
Cl1B C87B H87C 107.9 . . ?
Cl2B C87B H87C 107.9 . . ?
Cl1B C87B H87D 107.9 . . ?
Cl2B C87B H87D 107.9 . . ?
H87C C87B H87D 107.2 . . ?
Cl1C C87C Cl2C 115(3) . . ?
Cl1C C87C H87E 108.4 . . ?
Cl2C C87C H87E 108.4 . . ?
Cl1C C87C H87F 108.4 . . ?
Cl2C C87C H87F 108.4 . . ?
H87E C87C H87F 107.5 . . ?
Cl3 C88 Cl4 116.4(11) . . ?
Cl3 C88 H88A 108.2 . . ?
Cl4 C88 H88A 108.2 . . ?
Cl3 C88 H88B 108.2 . . ?
Cl4 C88 H88B 108.2 . . ?
H88A C88 H88B 107.3 . . ?
Cl6 C89 Cl5 116.6(12) . . ?
Cl6 C89 H89A 108.1 . . ?
Cl5 C89 H89A 108.1 . . ?
Cl6 C89 H89B 108.1 . . ?
Cl5 C89 H89B 108.1 . . ?
H89A C89 H89B 107.3 . . ?
Cl7 C90 Cl8 119.2(10) . . ?
Cl7 C90 H90A 107.5 . . ?
Cl8 C90 H90A 107.5 . . ?
Cl7 C90 H90B 107.5 . . ?
Cl8 C90 H90B 107.5 . . ?
H90A C90 H90B 107.0 . . ?
Cl9 C91 Cl10 119.3(16) . . ?
Cl9 C91 H91A 107.5 . . ?
Cl10 C91 H91A 107.5 . . ?
Cl9 C91 H91B 107.5 . . ?
Cl10 C91 H91B 107.5 . . ?
H91A C91 H91B 107.0 . . ?
Cl11 C92 Cl12 107.0(14) . . ?
Cl11 C92 H92A 110.3 . . ?
Cl12 C92 H92A 110.3 . . ?
Cl11 C92 H92B 110.3 . . ?
Cl12 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
Cl13 C93 Cl14 97.9(17) . . ?
Cl13 C93 H93A 112.2 . . ?
Cl14 C93 H93A 112.2 . . ?
Cl13 C93 H93B 112.2 . . ?
Cl14 C93 H93B 112.2 . . ?
H93A C93 H93B 109.8 . . ?
Cl15 C94 Cl16 114(2) . . ?
Cl15 C94 H94A 108.8 . . ?
Cl16 C94 H94A 108.8 . . ?
Cl15 C94 H94B 108.8 . . ?
Cl16 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
Cl17 C95 Cl18 113(2) . . ?
Cl17 C95 H95A 109.1 . . ?
Cl18 C95 H95A 109.1 . . ?
Cl17 C95 H95B 109.1 . . ?
Cl18 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
Cl19 C96 Cl20 121(3) . . ?
Cl19 C96 H96A 107.1 . . ?
Cl20 C96 H96A 107.1 . . ?
Cl19 C96 H96B 107.1 . . ?
Cl20 C96 H96B 107.1 . . ?
H96A C96 H96B 106.8 . . ?
Cl21 C97 Cl22 120.1(18) . . ?
Cl21 C97 H97A 107.3 . . ?
Cl22 C97 H97A 107.3 . . ?
Cl21 C97 H97B 107.3 . . ?
Cl22 C97 H97B 107.3 . . ?
H97A C97 H97B 106.9 . . ?
C85 B1 C22 106.4(4) . . ?
C85 B1 C27 106.4(4) . . ?
C22 B1 C27 113.8(5) . . ?
C85 B1 C23 108.1(5) . . ?
C22 B1 C23 116.3(4) . . ?
C27 B1 C23 105.4(4) . . ?
C86 B2 C34 109.5(4) . . ?
C86 B2 C38 107.8(4) . . ?
C34 B2 C38 104.8(4) . . ?
C86 B2 C33 104.9(4) . . ?
C34 B2 C33 116.8(4) . . ?
C38 B2 C33 112.8(4) . . ?
C76 B3 C43 108.0(4) . . ?
C76 B3 C81 113.2(4) . . ?
C43 B3 C81 107.0(4) . . ?
C76 B3 C77 116.5(4) . . ?
C43 B3 C77 107.3(4) . . ?
C81 B3 C77 104.4(4) . . ?
C65 B4 C42 106.7(4) . . ?
C65 B4 C70 114.0(4) . . ?
C42 B4 C70 107.4(4) . . ?
C65 B4 C66 115.9(4) . . ?
C42 B4 C66 107.8(4) . . ?
C70 B4 C66 104.5(4) . . ?
C5 N1 C1 119.9(4) . . ?
C5 N1 Fe1 119.6(3) . . ?
C1 N1 Fe1 119.4(3) . . ?
C6 N2 N3 104.9(4) . . ?
C6 N2 Fe1 113.2(3) . . ?
N3 N2 Fe1 141.8(3) . . ?
N2 N3 C8 111.2(4) . . ?
N2 N3 C20 118.0(4) . . ?
C8 N3 C20 130.5(4) . . ?
N5 N4 C13 105.9(4) . . ?
N5 N4 Fe1 140.4(3) . . ?
C13 N4 Fe1 113.7(3) . . ?
N4 N5 C15 111.5(5) . . ?
N4 N5 C31 117.7(4) . . ?
C15 N5 C31 130.5(5) . . ?
C42 N6 Fe1 154.8(4) . . ?
C43 N7 Fe1 174.5(4) . . ?
C48 N8 C44 120.5(4) . . ?
C48 N8 Fe2 119.3(3) . . ?
C44 N8 Fe2 119.1(3) . . ?
C49 N9 N10 105.3(4) . . ?
C49 N9 Fe2 114.5(3) . . ?
N10 N9 Fe2 140.2(3) . . ?
N9 N10 C51 112.0(4) . . ?
N9 N10 C63 117.2(4) . . ?
C51 N10 C63 130.7(5) . . ?
C56 N11 N12 105.7(4) . . ?
C56 N11 Fe2 113.2(3) . . ?
N12 N11 Fe2 141.0(3) . . ?
N11 N12 C58 111.6(4) . . ?
N11 N12 C74 118.0(4) . . ?
C58 N12 C74 130.1(4) . . ?
C85 N13 Fe2 172.1(4) . . ?
C86 N14 Fe2 156.3(4) . . ?
N6 Fe1 N7 110.94(18) . . ?
N6 Fe1 N1 102.87(17) . . ?
N7 Fe1 N1 145.87(18) . . ?
N6 Fe1 N4 102.39(18) . . ?
N7 Fe1 N4 101.98(17) . . ?
N1 Fe1 N4 74.41(16) . . ?
N6 Fe1 N2 95.92(17) . . ?
N7 Fe1 N2 97.52(16) . . ?
N1 Fe1 N2 73.97(16) . . ?
N4 Fe1 N2 146.23(16) . . ?
N14 Fe2 N13 110.41(18) . . ?
N14 Fe2 N8 99.86(17) . . ?
N13 Fe2 N8 149.70(17) . . ?
N14 Fe2 N11 98.62(17) . . ?
N13 Fe2 N11 99.17(17) . . ?
N8 Fe2 N11 74.29(16) . . ?
N14 Fe2 N9 100.11(17) . . ?
N13 Fe2 N9 101.23(17) . . ?
N8 Fe2 N9 73.94(16) . . ?
N11 Fe2 N9 145.33(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.0(8) . . . . ?
C6 C1 C2 C3 177.8(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 N1 0.3(9) . . . . ?
C3 C4 C5 C13 -179.0(5) . . . . ?
N1 C1 C6 N2 -6.8(7) . . . . ?
C2 C1 C6 N2 174.4(5) . . . . ?
N1 C1 C6 C7 166.7(5) . . . . ?
C2 C1 C6 C7 -12.2(9) . . . . ?
N2 C6 C7 C8 -0.3(6) . . . . ?
C1 C6 C7 C8 -174.1(5) . . . . ?
C6 C7 C8 N3 0.0(6) . . . . ?
C6 C7 C8 C9 175.9(5) . . . . ?
C7 C8 C9 C11 126.5(6) . . . . ?
N3 C8 C9 C11 -58.3(7) . . . . ?
C7 C8 C9 C12 -109.6(6) . . . . ?
N3 C8 C9 C12 65.6(7) . . . . ?
C7 C8 C9 C10 7.2(8) . . . . ?
N3 C8 C9 C10 -177.6(6) . . . . ?
N1 C5 C13 N4 8.3(7) . . . . ?
C4 C5 C13 N4 -172.4(6) . . . . ?
N1 C5 C13 C14 -169.9(7) . . . . ?
C4 C5 C13 C14 9.5(11) . . . . ?
N4 C13 C14 C15 -0.3(7) . . . . ?
C5 C13 C14 C15 178.0(6) . . . . ?
C13 C14 C15 N5 0.4(7) . . . . ?
C13 C14 C15 C16 -178.9(7) . . . . ?
N5 C15 C16 C18 -63.3(8) . . . . ?
C14 C15 C16 C18 115.9(8) . . . . ?
N5 C15 C16 C17 60.3(10) . . . . ?
C14 C15 C16 C17 -120.5(8) . . . . ?
N5 C15 C16 C19 178.9(7) . . . . ?
C14 C15 C16 C19 -1.9(11) . . . . ?
N3 C20 C21 C22 -161.1(4) . . . . ?
C20 C21 C22 B1 -177.9(4) . . . . ?
C30 C23 C24 C25 68.5(7) . . . . ?
B1 C23 C24 C25 -53.3(6) . . . . ?
C23 C24 C25 C26 40.9(8) . . . . ?
C24 C25 C26 C27 -40.8(8) . . . . ?
C25 C26 C27 C28 -68.4(7) . . . . ?
C25 C26 C27 B1 53.9(7) . . . . ?
C26 C27 C28 C29 68.7(7) . . . . ?
B1 C27 C28 C29 -52.5(7) . . . . ?
C27 C28 C29 C30 40.5(8) . . . . ?
C28 C29 C30 C23 -40.4(7) . . . . ?
C24 C23 C30 C29 -68.4(6) . . . . ?
B1 C23 C30 C29 52.2(6) . . . . ?
N5 C31 C32 C33 160.9(4) . . . . ?
C31 C32 C33 B2 175.2(4) . . . . ?
C41 C34 C35 C36 -66.6(6) . . . . ?
B2 C34 C35 C36 57.1(6) . . . . ?
C34 C35 C36 C37 -44.0(7) . . . . ?
C35 C36 C37 C38 42.1(7) . . . . ?
C36 C37 C38 C39 69.6(6) . . . . ?
C36 C37 C38 B2 -53.0(6) . . . . ?
C37 C38 C39 C40 -69.2(7) . . . . ?
B2 C38 C39 C40 53.2(7) . . . . ?
C38 C39 C40 C41 -40.4(7) . . . . ?
C35 C34 C41 C40 70.5(6) . . . . ?
B2 C34 C41 C40 -52.1(6) . . . . ?
C39 C40 C41 C34 39.4(7) . . . . ?
N8 C44 C45 C46 -1.7(8) . . . . ?
C49 C44 C45 C46 -178.5(5) . . . . ?
C44 C45 C46 C47 2.1(8) . . . . ?
C45 C46 C47 C48 -0.7(8) . . . . ?
C46 C47 C48 N8 -1.1(7) . . . . ?
C46 C47 C48 C56 176.3(5) . . . . ?
N8 C44 C49 N9 7.0(7) . . . . ?
C45 C44 C49 N9 -176.1(5) . . . . ?
N8 C44 C49 C50 -167.0(6) . . . . ?
C45 C44 C49 C50 10.0(10) . . . . ?
N9 C49 C50 C51 -0.3(7) . . . . ?
C44 C49 C50 C51 173.9(6) . . . . ?
C49 C50 C51 N10 0.6(8) . . . . ?
C49 C50 C51 C52 -176.4(7) . . . . ?
N10 C51 C52 C54 -63.5(9) . . . . ?
C50 C51 C52 C54 112.9(8) . . . . ?
N10 C51 C52 C55 177.3(8) . . . . ?
C50 C51 C52 C55 -6.3(12) . . . . ?
N10 C51 C52 C53 59.3(10) . . . . ?
C50 C51 C52 C53 -124.3(8) . . . . ?
N8 C48 C56 N11 -9.0(6) . . . . ?
C47 C48 C56 N11 173.3(5) . . . . ?
N8 C48 C56 C57 163.5(5) . . . . ?
C47 C48 C56 C57 -14.2(9) . . . . ?
N11 C56 C57 C58 0.3(6) . . . . ?
C48 C56 C57 C58 -172.7(5) . . . . ?
C56 C57 C58 N12 -0.7(6) . . . . ?
C56 C57 C58 C62 176.3(5) . . . . ?
N12 C58 C62 C60 -180.0(5) . . . . ?
C57 C58 C62 C60 3.6(8) . . . . ?
N12 C58 C62 C61 -61.5(8) . . . . ?
C57 C58 C62 C61 122.1(6) . . . . ?
N12 C58 C62 C59 62.5(7) . . . . ?
C57 C58 C62 C59 -113.9(6) . . . . ?
N10 C63 C64 C65 166.6(4) . . . . ?
C63 C64 C65 B4 179.8(4) . . . . ?
C73 C66 C67 C68 -66.1(7) . . . . ?
B4 C66 C67 C68 55.8(6) . . . . ?
C66 C67 C68 C69 -42.8(7) . . . . ?
C67 C68 C69 C70 41.7(7) . . . . ?
C68 C69 C70 C71 70.5(7) . . . . ?
C68 C69 C70 B4 -53.5(6) . . . . ?
C69 C70 C71 C72 -68.4(7) . . . . ?
B4 C70 C71 C72 54.0(6) . . . . ?
C70 C71 C72 C73 -41.2(7) . . . . ?
C71 C72 C73 C66 41.4(7) . . . . ?
C67 C66 C73 C72 68.5(7) . . . . ?
B4 C66 C73 C72 -52.4(7) . . . . ?
N12 C74 C75 C76 -159.5(4) . . . . ?
C74 C75 C76 B3 -179.8(4) . . . . ?
C84 C77 C78 C79 68.9(7) . . . . ?
B3 C77 C78 C79 -53.8(7) . . . . ?
C77 C78 C79 C80 39.8(8) . . . . ?
C78 C79 C80 C81 -38.9(8) . . . . ?
C79 C80 C81 C82 -70.7(6) . . . . ?
C79 C80 C81 B3 52.8(7) . . . . ?
C80 C81 C82 C83 68.6(6) . . . . ?
B3 C81 C82 C83 -53.8(6) . . . . ?
C81 C82 C83 C84 41.4(7) . . . . ?
C78 C77 C84 C83 -68.0(6) . . . . ?
B3 C77 C84 C83 53.5(6) . . . . ?
C82 C83 C84 C77 -41.9(7) . . . . ?
C21 C22 B1 C85 67.9(5) . . . . ?
C21 C22 B1 C27 -175.3(4) . . . . ?
C21 C22 B1 C23 -52.5(6) . . . . ?
C28 C27 B1 C85 -55.1(6) . . . . ?
C26 C27 B1 C85 -178.7(5) . . . . ?
C28 C27 B1 C22 -171.9(4) . . . . ?
C26 C27 B1 C22 64.5(6) . . . . ?
C28 C27 B1 C23 59.6(5) . . . . ?
C26 C27 B1 C23 -64.0(6) . . . . ?
C24 C23 B1 C85 177.4(4) . . . . ?
C30 C23 B1 C85 54.2(5) . . . . ?
C24 C23 B1 C22 -63.2(5) . . . . ?
C30 C23 B1 C22 173.7(5) . . . . ?
C24 C23 B1 C27 63.9(5) . . . . ?
C30 C23 B1 C27 -59.2(6) . . . . ?
C41 C34 B2 C86 -54.2(6) . . . . ?
C35 C34 B2 C86 -180.0(4) . . . . ?
C41 C34 B2 C38 61.2(5) . . . . ?
C35 C34 B2 C38 -64.6(5) . . . . ?
C41 C34 B2 C33 -173.2(4) . . . . ?
C35 C34 B2 C33 61.0(6) . . . . ?
C39 C38 B2 C86 55.2(5) . . . . ?
C37 C38 B2 C86 179.8(4) . . . . ?
C39 C38 B2 C34 -61.4(5) . . . . ?
C37 C38 B2 C34 63.2(5) . . . . ?
C39 C38 B2 C33 170.5(4) . . . . ?
C37 C38 B2 C33 -64.9(6) . . . . ?
C32 C33 B2 C86 -68.7(5) . . . . ?
C32 C33 B2 C34 52.8(6) . . . . ?
C32 C33 B2 C38 174.3(4) . . . . ?
C75 C76 B3 C43 70.3(5) . . . . ?
C75 C76 B3 C81 -171.4(4) . . . . ?
C75 C76 B3 C77 -50.5(6) . . . . ?
C82 C81 B3 C76 -171.4(4) . . . . ?
C80 C81 B3 C76 63.9(6) . . . . ?
C82 C81 B3 C43 -52.6(5) . . . . ?
C80 C81 B3 C43 -177.2(5) . . . . ?
C82 C81 B3 C77 60.9(5) . . . . ?
C80 C81 B3 C77 -63.7(6) . . . . ?
C84 C77 B3 C76 174.1(4) . . . . ?
C78 C77 B3 C76 -61.4(6) . . . . ?
C84 C77 B3 C43 53.0(5) . . . . ?
C78 C77 B3 C43 177.4(4) . . . . ?
C84 C77 B3 C81 -60.3(5) . . . . ?
C78 C77 B3 C81 64.1(5) . . . . ?
C64 C65 B4 C42 -68.7(5) . . . . ?
C64 C65 B4 C70 172.9(4) . . . . ?
C64 C65 B4 C66 51.5(6) . . . . ?
C69 C70 B4 C65 -63.8(6) . . . . ?
C71 C70 B4 C65 171.2(4) . . . . ?
C69 C70 B4 C42 178.2(4) . . . . ?
C71 C70 B4 C42 53.2(6) . . . . ?
C69 C70 B4 C66 63.8(5) . . . . ?
C71 C70 B4 C66 -61.2(5) . . . . ?
C67 C66 B4 C65 61.1(6) . . . . ?
C73 C66 B4 C65 -174.4(5) . . . . ?
C67 C66 B4 C42 -179.3(5) . . . . ?
C73 C66 B4 C42 -54.9(6) . . . . ?
C67 C66 B4 C70 -65.3(6) . . . . ?
C73 C66 B4 C70 59.2(5) . . . . ?
C4 C5 N1 C1 -1.5(8) . . . . ?
C13 C5 N1 C1 177.8(5) . . . . ?
C4 C5 N1 Fe1 166.6(4) . . . . ?
C13 C5 N1 Fe1 -14.1(6) . . . . ?
C2 C1 N1 C5 1.9(7) . . . . ?
C6 C1 N1 C5 -177.0(5) . . . . ?
C2 C1 N1 Fe1 -166.2(4) . . . . ?
C6 C1 N1 Fe1 14.9(6) . . . . ?
C7 C6 N2 N3 0.5(6) . . . . ?
C1 C6 N2 N3 175.1(4) . . . . ?
C7 C6 N2 Fe1 -178.2(4) . . . . ?
C1 C6 N2 Fe1 -3.5(6) . . . . ?
C6 N2 N3 C8 -0.5(5) . . . . ?
Fe1 N2 N3 C8 177.5(4) . . . . ?
C6 N2 N3 C20 173.6(4) . . . . ?
Fe1 N2 N3 C20 -8.3(7) . . . . ?
C7 C8 N3 N2 0.3(6) . . . . ?
C9 C8 N3 N2 -175.8(5) . . . . ?
C7 C8 N3 C20 -172.9(5) . . . . ?
C9 C8 N3 C20 11.0(8) . . . . ?
C21 C20 N3 N2 -81.6(5) . . . . ?
C21 C20 N3 C8 91.2(6) . . . . ?
C14 C13 N4 N5 0.1(7) . . . . ?
C5 C13 N4 N5 -178.4(5) . . . . ?
C14 C13 N4 Fe1 179.3(4) . . . . ?
C5 C13 N4 Fe1 0.7(6) . . . . ?
C13 N4 N5 C15 0.1(6) . . . . ?
Fe1 N4 N5 C15 -178.7(5) . . . . ?
C13 N4 N5 C31 -174.2(5) . . . . ?
Fe1 N4 N5 C31 7.0(8) . . . . ?
C14 C15 N5 N4 -0.3(7) . . . . ?
C16 C15 N5 N4 179.1(6) . . . . ?
C14 C15 N5 C31 173.1(6) . . . . ?
C16 C15 N5 C31 -7.6(10) . . . . ?
C32 C31 N5 N4 79.4(6) . . . . ?
C32 C31 N5 C15 -93.6(7) . . . . ?
C47 C48 N8 C44 1.5(7) . . . . ?
C56 C48 N8 C44 -176.2(4) . . . . ?
C47 C48 N8 Fe2 -166.1(4) . . . . ?
C56 C48 N8 Fe2 16.2(5) . . . . ?
C45 C44 N8 C48 -0.1(7) . . . . ?
C49 C44 N8 C48 177.1(4) . . . . ?
C45 C44 N8 Fe2 167.6(4) . . . . ?
C49 C44 N8 Fe2 -15.3(6) . . . . ?
C50 C49 N9 N10 -0.2(6) . . . . ?
C44 C49 N9 N10 -175.3(5) . . . . ?
C50 C49 N9 Fe2 179.0(4) . . . . ?
C44 C49 N9 Fe2 3.8(6) . . . . ?
C49 N9 N10 C51 0.6(6) . . . . ?
Fe2 N9 N10 C51 -178.2(5) . . . . ?
C49 N9 N10 C63 -174.9(5) . . . . ?
Fe2 N9 N10 C63 6.3(8) . . . . ?
C50 C51 N10 N9 -0.8(7) . . . . ?
C52 C51 N10 N9 176.3(6) . . . . ?
C50 C51 N10 C63 173.9(6) . . . . ?
C52 C51 N10 C63 -9.1(11) . . . . ?
C64 C63 N10 N9 77.6(6) . . . . ?
C64 C63 N10 C51 -96.9(7) . . . . ?
C57 C56 N11 N12 0.3(6) . . . . ?
C48 C56 N11 N12 174.3(4) . . . . ?
C57 C56 N11 Fe2 -175.7(3) . . . . ?
C48 C56 N11 Fe2 -1.6(6) . . . . ?
C56 N11 N12 C58 -0.8(6) . . . . ?
Fe2 N11 N12 C58 173.3(4) . . . . ?
C56 N11 N12 C74 174.0(4) . . . . ?
Fe2 N11 N12 C74 -11.9(8) . . . . ?
C57 C58 N12 N11 0.9(6) . . . . ?
C62 C58 N12 N11 -176.1(5) . . . . ?
C57 C58 N12 C74 -173.0(5) . . . . ?
C62 C58 N12 C74 9.9(9) . . . . ?
C75 C74 N12 N11 -78.8(6) . . . . ?
C75 C74 N12 C58 94.9(6) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_jk318_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1884228'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H75 B2 Fe N7, 3(C4 H8 O)'
_chemical_formula_sum            'C65 H99 B2 Fe N7 O3'
_chemical_formula_weight         1103.98

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   12.0303(5)
_cell_length_b                   11.0429(4)
_cell_length_c                   22.8724(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.3767(15)
_cell_angle_gamma                90
_cell_volume                     3029.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      3.0026
_cell_measurement_theta_max      30.5305

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.300
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22161
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.397
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8157
_reflns_number_gt                6386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The main molecule shows minor disorder of the propyl attached ligand. 
The two disordered moieties were restrained to have similar geometries. 
C11 and C11B were constrained to have positions exactly related by the 
two fold axis bisecting the molecule. The methyl H atoms around C9 were 
included in the disorder by a 60 degree rotation between major and minor 
moiety (AFIX 127). The position of the N-bound H atoms H4 and H4B were 
refined, and the B...H and Fe...H distances in the two moieties were 
restrained to be similar. Uij components of ADPs for disordered atoms 
closer to each other than 1.7 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio refined to 0.9055(19) 
to 0.0945(19). 

Two THF molecules are disordered. One in a general position, and one 
around a two-fold axis with additional disorder by pseudo-inversion. 
The disordered moieties of each site were restrained to have similar 
geometries. Uij components of ADPs for disordered atoms closer to each 
other than 1.7 Angstrom were restrained to be similar. A mild anti-bumping 
restraint was applied to keep minor atoms from approaching main molecule H 
atoms to closely. Subject to these conditions the occupancy ratios refined 
to 0.728(10) to 0.272(10) for the THF molecule in the general position, and 
to two times 0.384(4) and two times 0.116(4) for the THF molecule around 
the two fold axis. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+2.6831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8157
_refine_ls_number_parameters     641
_refine_ls_number_restraints     968
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.69960(3) 0.250000 0.01956(10) Uani 1 2 d DS T P . .
N1 N 0.500000 0.89089(17) 0.250000 0.0174(3) Uani 1 2 d S T P A .
N2 N 0.34861(11) 0.75285(13) 0.29568(6) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.26380(11) 0.70380(13) 0.32357(6) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.42069(13) 0.95110(16) 0.27641(7) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.41912(15) 1.07703(16) 0.27799(8) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.364167 1.119183 0.297702 0.032 Uiso 1 1 calc R U . . .
C3 C 0.500000 1.1394(2) 0.250000 0.0291(5) Uani 1 2 d S T P . .
H3 H 0.500001 1.225433 0.250000 0.035 Uiso 1 2 calc R U P . .
C4 C 0.33870(13) 0.87268(15) 0.30191(7) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.24778(14) 0.90133(17) 0.33397(8) 0.0258(3) Uani 1 1 d . . . . .
H5 H 0.223430 0.979791 0.344277 0.031 Uiso 1 1 calc R U . . .
C6 C 0.20081(14) 0.79174(16) 0.34752(7) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.09805(16) 0.7678(2) 0.38067(8) 0.0325(4) Uani 1 1 d . . . . .
C8 C 0.0606(2) 0.8892(2) 0.40566(13) 0.0560(7) Uani 1 1 d . . . . .
H8A H 0.043596 0.946440 0.373477 0.084 Uiso 1 1 calc R U . . .
H8AB H 0.120445 0.922029 0.432528 0.084 Uiso 1 1 calc R U . . .
H8AC H -0.006183 0.876412 0.426895 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1219(2) 0.6803(3) 0.43209(9) 0.0458(6) Uani 1 1 d . . . . .
H9A H 0.057234 0.677271 0.455646 0.069 Uiso 0.9055(19) 1 calc R U P . .
H9B H 0.187283 0.708347 0.456534 0.069 Uiso 0.9055(19) 1 calc R U P . .
H9C H 0.136403 0.599225 0.416970 0.069 Uiso 0.9055(19) 1 calc R U P . .
H9D H 0.196713 0.645957 0.430454 0.069 Uiso 0.0945(19) 1 calc R U P . .
H9E H 0.066664 0.614882 0.429566 0.069 Uiso 0.0945(19) 1 calc R U P . .
H9F H 0.117543 0.724003 0.469130 0.069 Uiso 0.0945(19) 1 calc R U P . .
C10 C 0.00274(16) 0.7198(2) 0.33869(10) 0.0429(5) Uani 1 1 d . . . . .
H10A H -0.015222 0.779466 0.307694 0.064 Uiso 1 1 calc R U . . .
H10B H -0.063138 0.705426 0.360416 0.064 Uiso 1 1 calc R U . . .
H10C H 0.025665 0.643692 0.321107 0.064 Uiso 1 1 calc R U . . .
C11 C 0.25599(15) 0.57153(17) 0.32680(8) 0.0280(4) Uani 0.9055(19) 1 d D U P A
1
H11A H 0.176755 0.548503 0.328418 0.034 Uiso 0.9055(19) 1 calc R U P A 1
H11B H 0.296761 0.543627 0.363574 0.034 Uiso 0.9055(19) 1 calc R U P A 1
C12 C 0.30255(15) 0.50739(17) 0.27561(8) 0.0231(4) Uani 0.9055(19) 1 d D U P A
1
H12A H 0.295328 0.418889 0.281077 0.028 Uiso 0.9055(19) 1 calc R U P A 1
H12B H 0.382970 0.526331 0.275477 0.028 Uiso 0.9055(19) 1 calc R U P A 1
C13 C 0.24447(15) 0.54246(18) 0.21603(8) 0.0231(4) Uani 0.9055(19) 1 d D U P A
1
H13A H 0.220006 0.627891 0.217809 0.028 Uiso 0.9055(19) 1 calc R U P A 1
H13B H 0.176963 0.491795 0.208660 0.028 Uiso 0.9055(19) 1 calc R U P A 1
B1 B 0.32266(17) 0.52692(19) 0.16086(9) 0.0219(4) Uani 0.9055(19) 1 d D U P A 1
C14 C 0.25362(17) 0.5305(2) 0.09620(9) 0.0237(4) Uani 0.9055(19) 1 d D U P A 1
H14 H 0.216037 0.611014 0.091469 0.028 Uiso 0.9055(19) 1 calc R U P A 1
C15 C 0.16284(18) 0.4316(2) 0.09371(9) 0.0284(4) Uani 0.9055(19) 1 d D U P A 1
H15A H 0.105948 0.454731 0.120738 0.034 Uiso 0.9055(19) 1 calc R U P A 1
H15B H 0.125761 0.429843 0.053565 0.034 Uiso 0.9055(19) 1 calc R U P A 1
C16 C 0.20432(18) 0.30294(19) 0.10969(9) 0.0311(4) Uani 0.9055(19) 1 d D U P A
1
H16A H 0.233089 0.265761 0.074461 0.037 Uiso 0.9055(19) 1 calc R U P A 1
H16B H 0.139897 0.253940 0.120232 0.037 Uiso 0.9055(19) 1 calc R U P A 1
C17 C 0.29634(18) 0.29554(18) 0.16061(9) 0.0285(4) Uani 0.9055(19) 1 d D U P A
1
H17A H 0.260208 0.298120 0.198052 0.034 Uiso 0.9055(19) 1 calc R U P A 1
H17B H 0.333876 0.216046 0.158534 0.034 Uiso 0.9055(19) 1 calc R U P A 1
C18 C 0.3864(2) 0.3956(2) 0.16208(12) 0.0247(4) Uani 0.9055(19) 1 d D U P A 1
H18 H 0.432651 0.388955 0.200161 0.030 Uiso 0.9055(19) 1 calc R U P A 1
C19 C 0.46398(18) 0.3802(2) 0.11220(10) 0.0317(4) Uani 0.9055(19) 1 d D U P A 1
H19A H 0.527927 0.436051 0.119305 0.038 Uiso 0.9055(19) 1 calc R U P A 1
H19B H 0.493794 0.296564 0.113687 0.038 Uiso 0.9055(19) 1 calc R U P A 1
C20 C 0.4095(2) 0.4037(2) 0.05025(11) 0.0339(5) Uani 0.9055(19) 1 d D U P A 1
H20A H 0.365576 0.331543 0.037135 0.041 Uiso 0.9055(19) 1 calc R U P A 1
H20B H 0.468878 0.414896 0.023045 0.041 Uiso 0.9055(19) 1 calc R U P A 1
C21 C 0.33250(19) 0.5157(2) 0.04650(9) 0.0288(4) Uani 0.9055(19) 1 d D U P A 1
H21A H 0.286544 0.512464 0.008736 0.035 Uiso 0.9055(19) 1 calc R U P A 1
H21B H 0.379799 0.588970 0.045770 0.035 Uiso 0.9055(19) 1 calc R U P A 1
C22 C 0.4012(4) 0.7472(2) 0.1365(2) 0.0227(5) Uani 0.9055(19) 1 d D U P A 1
N4 N 0.4202(3) 0.6342(2) 0.16727(14) 0.0206(4) Uani 0.9055(19) 1 d D U P A 1
H4 H 0.4786(16) 0.6020(13) 0.1539(9) 0.025 Uiso 0.9055(19) 1 d D U P A 1
C23 C 0.3118(3) 0.8222(3) 0.1485(2) 0.0281(6) Uani 0.9055(19) 1 d D U P A 1
H23 H 0.258559 0.794989 0.174111 0.034 Uiso 0.9055(19) 1 calc R U P A 1
C24 C 0.3007(4) 0.9364(4) 0.12303(19) 0.0356(7) Uani 0.9055(19) 1 d D U P A 1
H24 H 0.240389 0.987130 0.131816 0.043 Uiso 0.9055(19) 1 calc R U P A 1
C25 C 0.3772(5) 0.9768(4) 0.0848(3) 0.0415(7) Uani 0.9055(19) 1 d D U P A 1
H25 H 0.370216 1.055656 0.068297 0.050 Uiso 0.9055(19) 1 calc R U P A 1
C26 C 0.4631(4) 0.9022(3) 0.0710(2) 0.0371(9) Uani 0.9055(19) 1 d D U P A 1
H26 H 0.514354 0.928826 0.044143 0.045 Uiso 0.9055(19) 1 calc R U P A 1
C27 C 0.4748(3) 0.7884(3) 0.09623(15) 0.0283(7) Uani 0.9055(19) 1 d D U P A 1
H27 H 0.533796 0.737267 0.086004 0.034 Uiso 0.9055(19) 1 calc R U P A 1
C11B C 0.74401(15) 0.57153(17) 0.17320(8) 0.0280(4) Uani 0.0945(19) 1 d D U P A
2
H11C H 0.770066 0.549762 0.134548 0.034 Uiso 0.0945(19) 1 calc R U P A 2
H11D H 0.801700 0.544178 0.203514 0.034 Uiso 0.0945(19) 1 calc R U P A 2
C12B C 0.6431(12) 0.5053(15) 0.1809(7) 0.025(3) Uani 0.0945(19) 1 d D U P A 2
H12C H 0.603132 0.538352 0.213612 0.030 Uiso 0.0945(19) 1 calc R U P A 2
H12D H 0.658094 0.418138 0.187706 0.030 Uiso 0.0945(19) 1 calc R U P A 2
C13B C 0.5776(11) 0.5273(16) 0.1212(7) 0.025(3) Uani 0.0945(19) 1 d D U P A 2
H13C H 0.594355 0.461301 0.093873 0.030 Uiso 0.0945(19) 1 calc R U P A 2
H13D H 0.602554 0.604402 0.104429 0.030 Uiso 0.0945(19) 1 calc R U P A 2
B1B B 0.4438(12) 0.5330(14) 0.1267(7) 0.026(2) Uani 0.0945(19) 1 d D U P A 2
C14B C 0.3709(13) 0.5355(16) 0.0629(7) 0.028(2) Uani 0.0945(19) 1 d D U P A 2
H14B H 0.390243 0.610107 0.041068 0.034 Uiso 0.0945(19) 1 calc R U P A 2
C15B C 0.3993(19) 0.4233(15) 0.0270(8) 0.030(3) Uani 0.0945(19) 1 d D U P A 2
H15C H 0.476185 0.433053 0.014953 0.036 Uiso 0.0945(19) 1 calc R U P A 2
H15D H 0.348710 0.421895 -0.009249 0.036 Uiso 0.0945(19) 1 calc R U P A 2
C16B C 0.3917(16) 0.2989(14) 0.0577(7) 0.026(2) Uani 0.0945(19) 1 d D U P A 2
H16C H 0.436712 0.239560 0.037296 0.031 Uiso 0.0945(19) 1 calc R U P A 2
H16D H 0.313184 0.271201 0.053459 0.031 Uiso 0.0945(19) 1 calc R U P A 2
C17B C 0.4318(15) 0.2985(14) 0.1240(7) 0.027(2) Uani 0.0945(19) 1 d D U P A 2
H17C H 0.401478 0.225630 0.142330 0.032 Uiso 0.0945(19) 1 calc R U P A 2
H17D H 0.514078 0.291830 0.127711 0.032 Uiso 0.0945(19) 1 calc R U P A 2
C18B C 0.3978(18) 0.4115(17) 0.1587(11) 0.027(2) Uani 0.0945(19) 1 d D U P A 2
H18B H 0.438168 0.406520 0.198490 0.032 Uiso 0.0945(19) 1 calc R U P A 2
C19B C 0.2733(13) 0.4129(17) 0.1675(7) 0.028(2) Uani 0.0945(19) 1 d D U P A 2
H19C H 0.258950 0.475327 0.197074 0.033 Uiso 0.0945(19) 1 calc R U P A 2
H19D H 0.252171 0.333451 0.183404 0.033 Uiso 0.0945(19) 1 calc R U P A 2
C20B C 0.1984(16) 0.439(2) 0.1107(8) 0.030(2) Uani 0.0945(19) 1 d D U P A 2
H20C H 0.189109 0.363294 0.087563 0.036 Uiso 0.0945(19) 1 calc R U P A 2
H20D H 0.123697 0.464454 0.121392 0.036 Uiso 0.0945(19) 1 calc R U P A 2
C21B C 0.2461(14) 0.537(2) 0.0724(9) 0.029(2) Uani 0.0945(19) 1 d D U P A 2
H21C H 0.204666 0.533952 0.033348 0.035 Uiso 0.0945(19) 1 calc R U P A 2
H21D H 0.229297 0.616865 0.089790 0.035 Uiso 0.0945(19) 1 calc R U P A 2
C22B C 0.397(4) 0.766(3) 0.137(3) 0.026(2) Uani 0.0945(19) 1 d D U P A 2
N4B N 0.414(4) 0.653(2) 0.1670(13) 0.024(3) Uani 0.0945(19) 1 d D U P A 2
H4B H 0.349(2) 0.635(7) 0.179(2) 0.028 Uiso 0.0945(19) 1 d D U P A 2
C23B C 0.306(4) 0.843(4) 0.143(2) 0.028(3) Uani 0.0945(19) 1 d D U P A 2
H23B H 0.248726 0.818564 0.166316 0.033 Uiso 0.0945(19) 1 calc R U P A 2
C24B C 0.299(4) 0.954(4) 0.114(2) 0.033(3) Uani 0.0945(19) 1 d D U P A 2
H24B H 0.236455 1.004036 0.119603 0.040 Uiso 0.0945(19) 1 calc R U P A 2
C25B C 0.380(5) 0.995(4) 0.079(3) 0.035(3) Uani 0.0945(19) 1 d D U P A 2
H25B H 0.372000 1.070132 0.058584 0.043 Uiso 0.0945(19) 1 calc R U P A 2
C26B C 0.472(4) 0.922(4) 0.075(2) 0.035(3) Uani 0.0945(19) 1 d D U P A 2
H26B H 0.530748 0.949073 0.052753 0.041 Uiso 0.0945(19) 1 calc R U P A 2
C27B C 0.480(3) 0.811(3) 0.1029(18) 0.028(3) Uani 0.0945(19) 1 d D U P A 2
H27B H 0.545083 0.763182 0.098970 0.033 Uiso 0.0945(19) 1 calc R U P A 2
O1 O 0.7610(5) 0.1902(5) 0.1136(2) 0.0504(10) Uani 0.728(10) 1 d D U P B 1
C28 C 0.7143(4) 0.1570(5) 0.0567(2) 0.0445(10) Uani 0.728(10) 1 d D U P B 1
H28A H 0.644409 0.202278 0.046664 0.053 Uiso 0.728(10) 1 calc R U P B 1
H28B H 0.697666 0.069189 0.055111 0.053 Uiso 0.728(10) 1 calc R U P B 1
C29 C 0.8020(6) 0.1891(8) 0.0145(2) 0.0420(10) Uani 0.728(10) 1 d D U P B 1
H29A H 0.845138 0.116509 0.004708 0.050 Uiso 0.728(10) 1 calc R U P B 1
H29B H 0.766734 0.224236 -0.022162 0.050 Uiso 0.728(10) 1 calc R U P B 1
C30 C 0.8769(5) 0.2817(5) 0.0475(2) 0.0508(12) Uani 0.728(10) 1 d D U P B 1
H30A H 0.952341 0.248433 0.057574 0.061 Uiso 0.728(10) 1 calc R U P B 1
H30B H 0.883277 0.356717 0.024253 0.061 Uiso 0.728(10) 1 calc R U P B 1
C31 C 0.8174(6) 0.3042(4) 0.10065(19) 0.0583(12) Uani 0.728(10) 1 d D U P B 1
H31A H 0.870661 0.327490 0.133882 0.070 Uiso 0.728(10) 1 calc R U P B 1
H31B H 0.762320 0.370199 0.093596 0.070 Uiso 0.728(10) 1 calc R U P B 1
O1B O 0.7606(14) 0.2173(16) 0.1210(7) 0.055(2) Uani 0.272(10) 1 d D U P B 2
C28B C 0.7067(11) 0.1955(15) 0.0665(6) 0.049(2) Uani 0.272(10) 1 d D U P B 2
H28C H 0.656568 0.263984 0.055134 0.059 Uiso 0.272(10) 1 calc R U P B 2
H28D H 0.660958 0.121206 0.067956 0.059 Uiso 0.272(10) 1 calc R U P B 2
C29B C 0.7898(16) 0.181(3) 0.0226(7) 0.051(2) Uani 0.272(10) 1 d D U P B 2
H29C H 0.764165 0.218963 -0.015193 0.061 Uiso 0.272(10) 1 calc R U P B 2
H29D H 0.805705 0.093921 0.015775 0.061 Uiso 0.272(10) 1 calc R U P B 2
C30B C 0.8913(12) 0.2452(16) 0.0513(6) 0.052(2) Uani 0.272(10) 1 d D U P B 2
H30C H 0.958537 0.193897 0.049717 0.063 Uiso 0.272(10) 1 calc R U P B 2
H30D H 0.904071 0.322282 0.030802 0.063 Uiso 0.272(10) 1 calc R U P B 2
C31B C 0.8689(11) 0.2688(13) 0.1127(5) 0.051(2) Uani 0.272(10) 1 d D U P B 2
H31C H 0.926835 0.230468 0.139713 0.062 Uiso 0.272(10) 1 calc R U P B 2
H31D H 0.868782 0.356950 0.120468 0.062 Uiso 0.272(10) 1 calc R U P B 2
O2 O -0.0110(10) 0.0117(5) 0.2402(4) 0.071(2) Uani 0.384(4) 1 d D U P C -1
C32 C -0.0851(11) 0.0925(11) 0.2622(6) 0.060(2) Uani 0.384(4) 1 d D U P C -1
H32A H -0.127519 0.053026 0.292354 0.072 Uiso 0.384(4) 1 calc R U P C -1
H32B H -0.138430 0.122689 0.230424 0.072 Uiso 0.384(4) 1 calc R U P C -1
C33 C -0.0169(6) 0.1939(8) 0.2884(4) 0.0635(18) Uani 0.384(4) 1 d D U P C -1
H33A H 0.007387 0.177011 0.329925 0.076 Uiso 0.384(4) 1 calc R U P C -1
H33B H -0.059367 0.270777 0.286140 0.076 Uiso 0.384(4) 1 calc R U P C -1
C34 C 0.0816(6) 0.2000(10) 0.2516(4) 0.0578(18) Uani 0.384(4) 1 d D U P C -1
H34A H 0.073768 0.268334 0.223554 0.069 Uiso 0.384(4) 1 calc R U P C -1
H34B H 0.151892 0.210061 0.276592 0.069 Uiso 0.384(4) 1 calc R U P C -1
C35 C 0.0801(12) 0.0828(11) 0.2203(5) 0.063(2) Uani 0.384(4) 1 d D U P C -1
H35A H 0.069116 0.096096 0.177407 0.076 Uiso 0.384(4) 1 calc R U P C -1
H35B H 0.151714 0.039760 0.228873 0.076 Uiso 0.384(4) 1 calc R U P C -1
O2B O 0.0463(15) 0.2706(19) 0.2421(8) 0.065(3) Uani 0.116(4) 1 d D U P C -2
C32B C -0.0526(18) 0.2837(17) 0.2095(13) 0.078(4) Uani 0.116(4) 1 d D U P C -2
H32C H -0.040074 0.307733 0.168861 0.093 Uiso 0.116(4) 1 calc R U P C -2
H32D H -0.099358 0.345940 0.226869 0.093 Uiso 0.116(4) 1 calc R U P C -2
C33B C -0.1066(16) 0.1639(14) 0.2104(14) 0.073(4) Uani 0.116(4) 1 d D U P C -2
H33C H -0.131265 0.137778 0.170113 0.088 Uiso 0.116(4) 1 calc R U P C -2
H33D H -0.172492 0.166935 0.233857 0.088 Uiso 0.116(4) 1 calc R U P C -2
C34B C -0.022(2) 0.0779(18) 0.2375(5) 0.070(2) Uani 0.116(4) 1 d D U P C -2
H34C H -0.038584 0.056060 0.277878 0.084 Uiso 0.116(4) 1 calc R U P C -2
H34D H -0.018357 0.003090 0.213906 0.084 Uiso 0.116(4) 1 calc R U P C -2
C35B C 0.0849(17) 0.146(2) 0.2380(18) 0.065(3) Uani 0.116(4) 1 d D U P C -2
H35C H 0.136262 0.123715 0.272153 0.078 Uiso 0.116(4) 1 calc R U P C -2
H35D H 0.122354 0.132412 0.201490 0.078 Uiso 0.116(4) 1 calc R U P C -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 N1 2.1123(19) . ?
Fe1 N4B 2.15(3) . ?
Fe1 N4B 2.15(3) 2_655 ?
Fe1 N4 2.179(3) . ?
Fe1 N4 2.179(3) 2_655 ?
Fe1 N2 2.2460(14) 2_655 ?
Fe1 N2 2.2461(14) . ?
N1 C1 1.3437(18) . ?
N1 C1 1.3437(18) 2_655 ?
N2 C4 1.337(2) . ?
N2 N3 1.3566(19) . ?
N3 C6 1.371(2) . ?
N3 C11B 1.466(2) 2_655 ?
N3 C11 1.466(2) . ?
C1 C2 1.391(2) . ?
C1 C4 1.467(2) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C5 C6 1.381(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.522(2) . ?
C7 C9 1.532(3) . ?
C7 C10 1.533(3) . ?
C7 C8 1.538(3) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.533(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.640(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B1 C18 1.639(3) . ?
B1 C14 1.640(3) . ?
B1 N4 1.666(4) . ?
C14 C15 1.542(3) . ?
C14 C21 1.544(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.541(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.546(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.546(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.537(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.544(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(3) . ?
C22 C27 1.402(3) . ?
C22 N4 1.442(3) . ?
N4 H4 0.864(13) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C11B C12B 1.439(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.542(16) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B B1B 1.625(15) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
B1B C14B 1.645(16) . ?
B1B C18B 1.645(17) . ?
B1B N4B 1.667(17) . ?
C14B C21B 1.533(16) . ?
C14B C15B 1.539(17) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.550(17) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.555(16) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.550(18) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.526(18) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.552(17) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.535(17) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.392(17) . ?
C22B C27B 1.406(17) . ?
C22B N4B 1.439(17) . ?
N4B H4B 0.88(2) . ?
C23B C24B 1.386(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(18) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.378(18) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.386(18) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
O1 C28 1.425(5) . ?
O1 C31 1.471(6) . ?
C28 C29 1.526(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.524(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.479(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O1B C28B 1.382(13) . ?
O1B C31B 1.448(14) . ?
C28B C29B 1.479(14) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.521(14) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.472(13) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
O2 C32 1.383(12) . ?
O2 C35 1.450(12) . ?
C32 C33 1.487(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.506(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.480(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O2B C32B 1.363(16) . ?
O2B C35B 1.458(16) . ?
C32B C33B 1.475(15) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.495(16) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.484(16) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4B 103.9(6) . . ?
N1 Fe1 N4B 103.9(6) . 2_655 ?
N1 Fe1 N4 109.36(6) . . ?
N1 Fe1 N4 109.36(6) . 2_655 ?
N4 Fe1 N4 141.29(13) . 2_655 ?
N1 Fe1 N2 74.83(4) . 2_655 ?
N4 Fe1 N2 90.10(11) . 2_655 ?
N4 Fe1 N2 99.89(10) 2_655 2_655 ?
N1 Fe1 N2 74.83(4) . . ?
N4B Fe1 N2 97.0(10) . . ?
N4B Fe1 N2 90.2(11) 2_655 . ?
N4 Fe1 N2 99.89(10) . . ?
N4 Fe1 N2 90.10(11) 2_655 . ?
N2 Fe1 N2 149.65(8) 2_655 . ?
C1 N1 C1 120.7(2) . 2_655 ?
C1 N1 Fe1 119.66(10) . . ?
C1 N1 Fe1 119.66(10) 2_655 . ?
C4 N2 N3 105.58(13) . . ?
C4 N2 Fe1 112.99(11) . . ?
N3 N2 Fe1 141.24(11) . . ?
N2 N3 C6 111.31(14) . . ?
N2 N3 C11B 118.36(13) . 2_655 ?
C6 N3 C11B 130.24(14) . 2_655 ?
N2 N3 C11 118.35(13) . . ?
C6 N3 C11 130.24(14) . . ?
N1 C1 C2 121.19(16) . . ?
N1 C1 C4 114.12(15) . . ?
C2 C1 C4 124.68(16) . . ?
C3 C2 C1 118.21(17) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C2 120.5(2) 2_655 . ?
C2 C3 H3 119.8 2_655 . ?
C2 C3 H3 119.8 . . ?
N2 C4 C5 111.06(15) . . ?
N2 C4 C1 118.29(14) . . ?
C5 C4 C1 130.65(16) . . ?
C6 C5 C4 105.61(15) . . ?
C6 C5 H5 127.2 . . ?
C4 C5 H5 127.2 . . ?
N3 C6 C5 106.44(14) . . ?
N3 C6 C7 124.80(16) . . ?
C5 C6 C7 128.74(16) . . ?
C6 C7 C9 112.35(17) . . ?
C6 C7 C10 110.18(16) . . ?
C9 C7 C10 110.46(19) . . ?
C6 C7 C8 107.83(17) . . ?
C9 C7 C8 107.91(19) . . ?
C10 C7 C8 107.94(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
C7 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9A C9 H9D 141.1 . . ?
H9B C9 H9D 56.3 . . ?
H9C C9 H9D 56.3 . . ?
C7 C9 H9E 109.5 . . ?
H9A C9 H9E 56.3 . . ?
H9B C9 H9E 141.1 . . ?
H9C C9 H9E 56.3 . . ?
H9D C9 H9E 109.5 . . ?
C7 C9 H9F 109.5 . . ?
H9A C9 H9F 56.3 . . ?
H9B C9 H9F 56.3 . . ?
H9C C9 H9F 141.1 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 113.50(14) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.54(16) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 B1 114.11(15) . . ?
C12 C13 H13A 108.7 . . ?
B1 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
B1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C18 B1 C13 111.99(17) . . ?
C18 B1 C14 103.91(17) . . ?
C13 B1 C14 114.25(15) . . ?
C18 B1 N4 107.58(17) . . ?
C13 B1 N4 107.42(17) . . ?
C14 B1 N4 111.54(18) . . ?
C15 C14 C21 111.81(17) . . ?
C15 C14 B1 108.96(17) . . ?
C21 C14 B1 111.34(16) . . ?
C15 C14 H14 108.2 . . ?
C21 C14 H14 108.2 . . ?
B1 C14 H14 108.2 . . ?
C16 C15 C14 115.36(18) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 115.31(17) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 116.02(18) . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 111.61(19) . . ?
C19 C18 B1 113.28(19) . . ?
C17 C18 B1 107.82(19) . . ?
C19 C18 H18 108.0 . . ?
C17 C18 H18 108.0 . . ?
B1 C18 H18 108.0 . . ?
C20 C19 C18 115.14(19) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 113.48(18) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C14 116.33(18) . . ?
C20 C21 H21A 108.2 . . ?
C14 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C14 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C27 118.0(2) . . ?
C23 C22 N4 120.8(2) . . ?
C27 C22 N4 121.1(2) . . ?
C22 N4 B1 119.2(3) . . ?
C22 N4 Fe1 100.3(3) . . ?
B1 N4 Fe1 124.95(19) . . ?
C22 N4 H4 106.7(14) . . ?
B1 N4 H4 105.2(12) . . ?
Fe1 N4 H4 97.4(14) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C12B C11B H11C 108.2 . . ?
N3 C11B H11C 108.2 2_655 . ?
C12B C11B H11D 108.2 . . ?
N3 C11B H11D 108.2 2_655 . ?
H11C C11B H11D 107.4 . . ?
C11B C12B C13B 101.0(10) . . ?
C11B C12B H12C 111.6 . . ?
C13B C12B H12C 111.6 . . ?
C11B C12B H12D 111.6 . . ?
C13B C12B H12D 111.6 . . ?
H12C C12B H12D 109.4 . . ?
C12B C13B B1B 112.3(12) . . ?
C12B C13B H13C 109.1 . . ?
B1B C13B H13C 109.1 . . ?
C12B C13B H13D 109.1 . . ?
B1B C13B H13D 109.1 . . ?
H13C C13B H13D 107.9 . . ?
C13B B1B C14B 113.4(12) . . ?
C13B B1B C18B 111.8(12) . . ?
C14B B1B C18B 103.5(12) . . ?
C13B B1B N4B 109.2(17) . . ?
C14B B1B N4B 110.8(15) . . ?
C18B B1B N4B 107.9(15) . . ?
C21B C14B C15B 110.4(15) . . ?
C21B C14B B1B 109.6(13) . . ?
C15B C14B B1B 109.5(13) . . ?
C21B C14B H14B 109.1 . . ?
C15B C14B H14B 109.1 . . ?
B1B C14B H14B 109.1 . . ?
C14B C15B C16B 116.6(14) . . ?
C14B C15B H15C 108.1 . . ?
C16B C15B H15C 108.1 . . ?
C14B C15B H15D 108.1 . . ?
C16B C15B H15D 108.1 . . ?
H15C C15B H15D 107.3 . . ?
C15B C16B C17B 114.8(13) . . ?
C15B C16B H16C 108.6 . . ?
C17B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
C17B C16B H16D 108.6 . . ?
H16C C16B H16D 107.5 . . ?
C18B C17B C16B 115.0(14) . . ?
C18B C17B H17C 108.5 . . ?
C16B C17B H17C 108.5 . . ?
C18B C17B H17D 108.5 . . ?
C16B C17B H17D 108.5 . . ?
H17C C17B H17D 107.5 . . ?
C19B C18B C17B 112.1(15) . . ?
C19B C18B B1B 114.7(15) . . ?
C17B C18B B1B 108.5(14) . . ?
C19B C18B H18B 107.1 . . ?
C17B C18B H18B 107.1 . . ?
B1B C18B H18B 107.1 . . ?
C18B C19B C20B 113.8(15) . . ?
C18B C19B H19C 108.8 . . ?
C20B C19B H19C 108.8 . . ?
C18B C19B H19D 108.8 . . ?
C20B C19B H19D 108.8 . . ?
H19C C19B H19D 107.7 . . ?
C21B C20B C19B 113.0(15) . . ?
C21B C20B H20C 109.0 . . ?
C19B C20B H20C 109.0 . . ?
C21B C20B H20D 109.0 . . ?
C19B C20B H20D 109.0 . . ?
H20C C20B H20D 107.8 . . ?
C14B C21B C20B 118.9(16) . . ?
C14B C21B H21C 107.6 . . ?
C20B C21B H21C 107.6 . . ?
C14B C21B H21D 107.6 . . ?
C20B C21B H21D 107.6 . . ?
H21C C21B H21D 107.0 . . ?
C23B C22B C27B 116.0(19) . . ?
C23B C22B N4B 125(2) . . ?
C27B C22B N4B 119(2) . . ?
C22B N4B B1B 117(2) . . ?
C22B N4B Fe1 105(3) . . ?
B1B N4B Fe1 124.7(19) . . ?
C22B N4B H4B 104(7) . . ?
B1B N4B H4B 104(3) . . ?
Fe1 N4B H4B 98(3) . . ?
C24B C23B C22B 121(2) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 123(2) . . ?
C23B C24B H24B 118.6 . . ?
C25B C24B H24B 118.6 . . ?
C26B C25B C24B 117(2) . . ?
C26B C25B H25B 121.7 . . ?
C24B C25B H25B 121.7 . . ?
C25B C26B C27B 121(2) . . ?
C25B C26B H26B 119.3 . . ?
C27B C26B H26B 119.3 . . ?
C26B C27B C22B 122(2) . . ?
C26B C27B H27B 118.9 . . ?
C22B C27B H27B 118.9 . . ?
C28 O1 C31 101.1(4) . . ?
O1 C28 C29 105.9(4) . . ?
O1 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
O1 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 104.7(4) . . ?
C30 C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C31 C30 C29 102.4(4) . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 . . ?
C29 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
O1 C31 C30 106.4(4) . . ?
O1 C31 H31A 110.5 . . ?
C30 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.6 . . ?
C28B O1B C31B 108.4(11) . . ?
O1B C28B C29B 109.8(11) . . ?
O1B C28B H28C 109.7 . . ?
C29B C28B H28C 109.7 . . ?
O1B C28B H28D 109.7 . . ?
C29B C28B H28D 109.7 . . ?
H28C C28B H28D 108.2 . . ?
C28B C29B C30B 102.5(11) . . ?
C28B C29B H29C 111.3 . . ?
C30B C29B H29C 111.3 . . ?
C28B C29B H29D 111.3 . . ?
C30B C29B H29D 111.3 . . ?
H29C C29B H29D 109.2 . . ?
C31B C30B C29B 107.2(10) . . ?
C31B C30B H30C 110.3 . . ?
C29B C30B H30C 110.3 . . ?
C31B C30B H30D 110.3 . . ?
C29B C30B H30D 110.3 . . ?
H30C C30B H30D 108.5 . . ?
O1B C31B C30B 106.7(9) . . ?
O1B C31B H31C 110.4 . . ?
C30B C31B H31C 110.4 . . ?
O1B C31B H31D 110.4 . . ?
C30B C31B H31D 110.4 . . ?
H31C C31B H31D 108.6 . . ?
C32 O2 C35 106.8(6) . . ?
O2 C32 C33 106.3(8) . . ?
O2 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 104.0(7) . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C35 C34 C33 104.5(8) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
O2 C35 C34 107.6(8) . . ?
O2 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C32B O2B C35B 109.4(16) . . ?
O2B C32B C33B 105.3(14) . . ?
O2B C32B H32C 110.7 . . ?
C33B C32B H32C 110.7 . . ?
O2B C32B H32D 110.7 . . ?
C33B C32B H32D 110.7 . . ?
H32C C32B H32D 108.8 . . ?
C32B C33B C34B 106.7(12) . . ?
C32B C33B H33C 110.4 . . ?
C34B C33B H33C 110.4 . . ?
C32B C33B H33D 110.4 . . ?
C34B C33B H33D 110.4 . . ?
H33C C33B H33D 108.6 . . ?
C35B C34B C33B 104.1(14) . . ?
C35B C34B H34C 110.9 . . ?
C33B C34B H34C 110.9 . . ?
C35B C34B H34D 110.9 . . ?
C33B C34B H34D 110.9 . . ?
H34C C34B H34D 108.9 . . ?
O2B C35B C34B 101.5(14) . . ?
O2B C35B H35C 111.5 . . ?
C34B C35B H35C 111.5 . . ?
O2B C35B H35D 111.5 . . ?
C34B C35B H35D 111.5 . . ?
H35C C35B H35D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 N3 C6 -0.25(18) . . . . ?
Fe1 N2 N3 C6 174.17(13) . . . . ?
C4 N2 N3 C11B -176.98(15) . . . 2_655 ?
Fe1 N2 N3 C11B -2.6(3) . . . 2_655 ?
C4 N2 N3 C11 -176.98(15) . . . . ?
Fe1 N2 N3 C11 -2.6(3) . . . . ?
C1 N1 C1 C2 -0.95(12) 2_655 . . . ?
Fe1 N1 C1 C2 179.05(12) . . . . ?
C1 N1 C1 C4 178.57(15) 2_655 . . . ?
Fe1 N1 C1 C4 -1.43(15) . . . . ?
N1 C1 C2 C3 1.9(2) . . . . ?
C4 C1 C2 C3 -177.61(13) . . . . ?
C1 C2 C3 C2 -0.89(11) . . . 2_655 ?
N3 N2 C4 C5 0.20(18) . . . . ?
Fe1 N2 C4 C5 -176.00(11) . . . . ?
N3 N2 C4 C1 179.41(14) . . . . ?
Fe1 N2 C4 C1 3.21(18) . . . . ?
N1 C1 C4 N2 -1.4(2) . . . . ?
C2 C1 C4 N2 178.13(16) . . . . ?
N1 C1 C4 C5 177.67(15) . . . . ?
C2 C1 C4 C5 -2.8(3) . . . . ?
N2 C4 C5 C6 -0.1(2) . . . . ?
C1 C4 C5 C6 -179.17(17) . . . . ?
N2 N3 C6 C5 0.20(19) . . . . ?
C11B N3 C6 C5 176.43(17) 2_655 . . . ?
C11 N3 C6 C5 176.43(17) . . . . ?
N2 N3 C6 C7 178.69(15) . . . . ?
C11B N3 C6 C7 -5.1(3) 2_655 . . . ?
C11 N3 C6 C7 -5.1(3) . . . . ?
C4 C5 C6 N3 -0.07(19) . . . . ?
C4 C5 C6 C7 -178.48(17) . . . . ?
N3 C6 C7 C9 55.1(3) . . . . ?
C5 C6 C7 C9 -126.7(2) . . . . ?
N3 C6 C7 C10 -68.5(2) . . . . ?
C5 C6 C7 C10 109.7(2) . . . . ?
N3 C6 C7 C8 173.93(19) . . . . ?
C5 C6 C7 C8 -7.9(3) . . . . ?
N2 N3 C11 C12 -29.5(2) . . . . ?
C6 N3 C11 C12 154.54(17) . . . . ?
N3 C11 C12 C13 -59.3(2) . . . . ?
C11 C12 C13 B1 153.69(16) . . . . ?
C12 C13 B1 C18 47.4(2) . . . . ?
C12 C13 B1 C14 165.24(16) . . . . ?
C12 C13 B1 N4 -70.5(2) . . . . ?
C18 B1 C14 C15 65.9(2) . . . . ?
C13 B1 C14 C15 -56.4(2) . . . . ?
N4 B1 C14 C15 -178.46(18) . . . . ?
C18 B1 C14 C21 -57.9(2) . . . . ?
C13 B1 C14 C21 179.83(17) . . . . ?
N4 B1 C14 C21 57.8(2) . . . . ?
C21 C14 C15 C16 69.9(2) . . . . ?
B1 C14 C15 C16 -53.6(2) . . . . ?
C14 C15 C16 C17 38.7(3) . . . . ?
C15 C16 C17 C18 -39.4(3) . . . . ?
C16 C17 C18 C19 -70.8(3) . . . . ?
C16 C17 C18 B1 54.2(2) . . . . ?
C13 B1 C18 C19 -177.77(17) . . . . ?
C14 B1 C18 C19 58.4(2) . . . . ?
N4 B1 C18 C19 -60.0(2) . . . . ?
C13 B1 C18 C17 58.2(2) . . . . ?
C14 B1 C18 C17 -65.6(2) . . . . ?
N4 B1 C18 C17 176.03(19) . . . . ?
C17 C18 C19 C20 68.8(3) . . . . ?
B1 C18 C19 C20 -53.1(3) . . . . ?
C18 C19 C20 C21 42.4(3) . . . . ?
C19 C20 C21 C14 -43.6(3) . . . . ?
C15 C14 C21 C20 -68.2(3) . . . . ?
B1 C14 C21 C20 54.0(2) . . . . ?
C23 C22 N4 B1 61.5(5) . . . . ?
C27 C22 N4 B1 -122.0(4) . . . . ?
C23 C22 N4 Fe1 -78.8(5) . . . . ?
C27 C22 N4 Fe1 97.7(4) . . . . ?
C18 B1 N4 C22 145.2(2) . . . . ?
C13 B1 N4 C22 -94.1(3) . . . . ?
C14 B1 N4 C22 31.8(3) . . . . ?
C18 B1 N4 Fe1 -84.9(2) . . . . ?
C13 B1 N4 Fe1 35.8(2) . . . . ?
C14 B1 N4 Fe1 161.73(16) . . . . ?
C27 C22 C23 C24 -3.1(7) . . . . ?
N4 C22 C23 C24 173.5(5) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C25 C26 C27 C22 -0.8(6) . . . . ?
C23 C22 C27 C26 3.1(7) . . . . ?
N4 C22 C27 C26 -173.5(4) . . . . ?
N3 C11B C12B C13B 75.1(12) 2_655 . . . ?
C11B C12B C13B B1B -147.6(12) . . . . ?
C12B C13B B1B C14B -171.2(13) . . . . ?
C12B C13B B1B C18B -54.7(18) . . . . ?
C12B C13B B1B N4B 64.7(19) . . . . ?
C13B B1B C14B C21B 178.5(14) . . . . ?
C18B B1B C14B C21B 57.1(16) . . . . ?
N4B B1B C14B C21B -58(2) . . . . ?
C13B B1B C14B C15B 57.3(17) . . . . ?
C18B B1B C14B C15B -64.1(16) . . . . ?
N4B B1B C14B C15B -179.5(18) . . . . ?
C21B C14B C15B C16B -69(2) . . . . ?
B1B C14B C15B C16B 52(2) . . . . ?
C14B C15B C16B C17B -38(2) . . . . ?
C15B C16B C17B C18B 40(2) . . . . ?
C16B C17B C18B C19B 72(2) . . . . ?
C16B C17B C18B B1B -56(2) . . . . ?
C13B B1B C18B C19B 177.7(15) . . . . ?
C14B B1B C18B C19B -59.9(18) . . . . ?
N4B B1B C18B C19B 58(2) . . . . ?
C13B B1B C18B C17B -56.1(18) . . . . ?
C14B B1B C18B C17B 66.3(17) . . . . ?
N4B B1B C18B C17B -176.2(19) . . . . ?
C17B C18B C19B C20B -71(2) . . . . ?
B1B C18B C19B C20B 53(2) . . . . ?
C18B C19B C20B C21B -41(2) . . . . ?
C15B C14B C21B C20B 67(2) . . . . ?
B1B C14B C21B C20B -54(2) . . . . ?
C19B C20B C21B C14B 43(3) . . . . ?
C23B C22B N4B B1B 131(6) . . . . ?
C27B C22B N4B B1B -56(6) . . . . ?
C23B C22B N4B Fe1 -86(6) . . . . ?
C27B C22B N4B Fe1 87(5) . . . . ?
C13B B1B N4B C22B 87(3) . . . . ?
C14B B1B N4B C22B -39(4) . . . . ?
C18B B1B N4B C22B -151(3) . . . . ?
C13B B1B N4B Fe1 -48(3) . . . . ?
C14B B1B N4B Fe1 -173.4(18) . . . . ?
C18B B1B N4B Fe1 74(3) . . . . ?
C27B C22B C23B C24B 2(9) . . . . ?
N4B C22B C23B C24B 176(5) . . . . ?
C22B C23B C24B C25B 0(9) . . . . ?
C23B C24B C25B C26B -3(9) . . . . ?
C24B C25B C26B C27B 3(9) . . . . ?
C25B C26B C27B C22B 0(8) . . . . ?
C23B C22B C27B C26B -2(8) . . . . ?
N4B C22B C27B C26B -177(4) . . . . ?
C31 O1 C28 C29 39.2(6) . . . . ?
O1 C28 C29 C30 -20.5(7) . . . . ?
C28 C29 C30 C31 -6.8(7) . . . . ?
C28 O1 C31 C30 -44.9(6) . . . . ?
C29 C30 C31 O1 31.4(6) . . . . ?
C31B O1B C28B C29B 24(2) . . . . ?
O1B C28B C29B C30B -22(2) . . . . ?
C28B C29B C30B C31B 12(2) . . . . ?
C28B O1B C31B C30B -15.8(18) . . . . ?
C29B C30B C31B O1B 2(2) . . . . ?
C35 O2 C32 C33 -33.1(12) . . . . ?
O2 C32 C33 C34 30.9(13) . . . . ?
C32 C33 C34 C35 -16.5(13) . . . . ?
C32 O2 C35 C34 22.3(13) . . . . ?
C33 C34 C35 O2 -2.5(13) . . . . ?
C35B O2B C32B C33B 30(3) . . . . ?
O2B C32B C33B C34B -9(3) . . . . ?
C32B C33B C34B C35B -13(3) . . . . ?
C32B O2B C35B C34B -37(3) . . . . ?
C33B C34B C35B O2B 29(3) . . . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_jk2177_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1884224'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C41 H65 B2 Fe N5), 2.808(C4 H9 O2), 3(C4 H10 O2), 4(K)'
_chemical_formula_sum            'C187.23 H315.27 B8 Fe4 K4 N20 O11.62'
_chemical_formula_weight         3498.78

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   26.450(2)
_cell_length_b                   26.450(2)
_cell_length_c                   20.9410(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14650(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.9442
_cell_measurement_theta_max      28.0058

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_F_000             3773
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102117
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9087
_reflns_number_gt                6150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Substantial disorder is observed for this structure, for both the iron 
complex as well as solvate molecules and counter-cations. Due to the 
overall low data quality and the extensive disorder a global similarity 
restraint was applied to all atom's ADPs: Uij components of ADPs for 
atoms closer to each other than 1.7 Angstrom were restrained to be similar
within an esd of 0.01 Angstrom squared. 

For the iron complex, the ligand arms are alternatively wrapped around 
the iron center clockwise or counterclockwise. The disorder extends to 
the main segment of the ligand, including the tert-butyl groups, and the 
pyrazole fragments were restrained to be coplanar with immediately bonded 
adjacent atoms. Chemically equivalent bond lengths and angles of tert-butyl 
groups and of some other segments were restrained to be similar. The iron 
atom was included in the disorder. The two disordered moieties were 
restrained to have similar geometries. Subject to these conditions the 
occupancy ratio refined to 0.652(6) to 0.348(6).

Channels around the fourfold inversion axis are occupied by highly 
disordered potassium ions chelated by DME solvate molecules. One major 
moiety is relatively well resolved and the K ion and coordinated DME 
molecules were refined. Occupancies refined to less than half. For the 
potassium ions, alternative ill defined positions, located on the 
fourfold inversion axis, were included, and the sum of all K ions was 
constrained based on charge balance considerations. For DME molecules 
only the major moiety was taken into consideration. Other remaining DME 
sites were not resolved and were ignored. Heavily disordered solvate 
pockets along the channel showed no resolved atoms at all and their 
electron density was instead included via reverse Fourier transform 
methods (Squeeze, see below). All refined DME moieties were restrained 
to have similar geometries and given a common occupancy rate. Uij 
components of ADPs for disordered atoms closer to each other than 
1.7 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy rate refined to 0.351(11).

The structure contains a solvent accessible voids of 2354 Ang3. No 
substantial electron density peaks were found in the solvent accessible 
voids (2.9 electrons for the largest peak and less than 1.7 electron per 
cubic Angstrom for all others) and the residual electron density peaks were 
not arranged in an interpretable pattern. The cif and fcf files were thus 
corrected for using reverse Fourier transform methods using the SQUEEZE 
routine (P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 194-201) as 
implemented in the program Platon. The resultant files were used in the 
further refinement. (The FAB file with details of the Squeeze results is 
appended to this cif file). The Squeeze procedure corrected for 516 
electrons within the solvent accessible voids.

Refined as a 2-component inversion twin. Flack parameter 0.48(4).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1907P)²+6.0545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9087
_refine_ls_number_parameters     557
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.3014
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.000000 0.500000 0.4390(3) 0.1002(19) Uani 0.499(4) 2 d S T P A 1
C22 C -0.0926(6) 0.5944(8) 0.3658(16) 0.106(7) Uani 0.351(11) 1 d D U P A 1
H22A H -0.092645 0.629424 0.350576 0.159 Uiso 0.351(11) 1 calc R U P A 1
H22B H -0.100125 0.593843 0.411660 0.159 Uiso 0.351(11) 1 calc R U P A 1
H22C H -0.118393 0.575019 0.342794 0.159 Uiso 0.351(11) 1 calc R U P A 1
O1 O -0.0442(4) 0.5725(5) 0.3549(10) 0.102(5) Uani 0.351(11) 1 d D U P A 1
C23 C -0.0097(7) 0.6099(6) 0.3341(14) 0.098(5) Uani 0.351(11) 1 d D U P A 1
H23 H -0.015888 0.645308 0.333678 0.117 Uiso 0.351(11) 1 calc R U P A 1
C24 C 0.0376(7) 0.5850(7) 0.3129(12) 0.093(5) Uani 0.351(11) 1 d D U P A 1
H24A H 0.060562 0.610002 0.293100 0.112 Uiso 0.351(11) 1 calc R U P A 1
H24B H 0.029965 0.558374 0.281086 0.112 Uiso 0.351(11) 1 calc R U P A 1
O2 O 0.0616(5) 0.5623(4) 0.3706(8) 0.084(4) Uani 0.351(11) 1 d D U P A 1
C25 C 0.1144(8) 0.5458(8) 0.3550(13) 0.095(6) Uani 0.351(11) 1 d D U P A 1
H25A H 0.132354 0.537422 0.394479 0.143 Uiso 0.351(11) 1 calc R U P A 1
H25B H 0.132127 0.573264 0.332911 0.143 Uiso 0.351(11) 1 calc R U P A 1
H25C H 0.113162 0.515984 0.327253 0.143 Uiso 0.351(11) 1 calc R U P A 1
C26 C -0.1000(11) 0.4166(10) 0.5144(15) 0.124(8) Uani 0.375(14) 1 d D U P A 1
H26A H -0.120126 0.416188 0.475132 0.186 Uiso 0.375(14) 1 calc R U P A 1
H26B H -0.122223 0.411220 0.551249 0.186 Uiso 0.375(14) 1 calc R U P A 1
H26C H -0.074664 0.389574 0.512723 0.186 Uiso 0.375(14) 1 calc R U P A 1
O3 O -0.0754(7) 0.4639(8) 0.5204(11) 0.131(7) Uani 0.375(14) 1 d D U P A 1
C27 C -0.1092(11) 0.4968(11) 0.5543(19) 0.139(7) Uani 0.375(14) 1 d D U P A 1
H27A H -0.124726 0.478807 0.590864 0.166 Uiso 0.375(14) 1 calc R U P A 1
H27B H -0.136431 0.508887 0.525739 0.166 Uiso 0.375(14) 1 calc R U P A 1
C28 C -0.0779(14) 0.5398(12) 0.5770(16) 0.142(8) Uani 0.375(14) 1 d D U P A 1
H28A H -0.050490 0.527079 0.604975 0.170 Uiso 0.375(14) 1 calc R U P A 1
H28B H -0.099061 0.563312 0.602270 0.170 Uiso 0.375(14) 1 calc R U P A 1
O4 O -0.0555(10) 0.5672(8) 0.5210(13) 0.150(8) Uani 0.375(14) 1 d D U P A 1
C29 C -0.0222(18) 0.6124(16) 0.533(2) 0.189(13) Uani 0.375(14) 1 d D U P A 1
H29A H -0.038887 0.642958 0.517414 0.283 Uiso 0.375(14) 1 calc R U P A 1
H29B H 0.010158 0.607872 0.511190 0.283 Uiso 0.375(14) 1 calc R U P A 1
H29C H -0.016171 0.615663 0.579288 0.283 Uiso 0.375(14) 1 calc R U P A 1
K2 K 0.000000 0.500000 0.3431(17) 0.231(17) Uani 0.272(4) 2 d S T P B 2
K3 K 0.000000 0.500000 0.583(8) 0.91(16) Uani 0.229(4) 2 d S T P B 2
N1 N 0.06574(19) 0.250000 0.125000 0.0605(13) Uani 1 2 d S TU P C .
C1 C -0.0416(3) 0.250000 0.125000 0.095(3) Uani 1 2 d S TU P . .
H1 H -0.077485 0.250002 0.125000 0.114 Uiso 1 2 calc R U P . .
C2 C -0.01364(19) 0.2499(4) 0.0672(3) 0.0888(19) Uani 1 1 d . U . . .
H2 H -0.030585 0.250174 0.027224 0.107 Uiso 1 1 calc R U . . .
C3 C 0.03794(17) 0.2495(3) 0.0698(3) 0.0690(13) Uani 1 1 d . U . . .
Fe1 Fe 0.1416(4) 0.250000 0.125000 0.062(2) Uani 0.652(6) 2 d DS TU P C 1
N2 N 0.1202(5) 0.2461(6) 0.0256(4) 0.064(3) Uani 0.652(6) 1 d D U P C 1
N3 N 0.1438(4) 0.2485(6) -0.0333(5) 0.066(3) Uani 0.652(6) 1 d D U P C 1
C4 C 0.0709(4) 0.2504(7) 0.0128(6) 0.062(3) Uani 0.652(6) 1 d D U P C 1
C5 C 0.0624(4) 0.2534(5) -0.0525(5) 0.067(3) Uani 0.652(6) 1 d D U P C 1
H5 H 0.030483 0.254642 -0.073303 0.081 Uiso 0.652(6) 1 calc R U P C 1
C6 C 0.1099(4) 0.2544(5) -0.0820(5) 0.076(3) Uani 0.652(6) 1 d D U P C 1
C7 C 0.1214(4) 0.2657(5) -0.1518(6) 0.092(3) Uani 0.652(6) 1 d D U P C 1
C8 C 0.1482(6) 0.3174(5) -0.1552(9) 0.125(5) Uani 0.652(6) 1 d D U P C 1
H8A H 0.152186 0.327386 -0.199954 0.188 Uiso 0.652(6) 1 calc R U P C 1
H8AB H 0.181533 0.314796 -0.135044 0.188 Uiso 0.652(6) 1 calc R U P C 1
H8AC H 0.127902 0.342743 -0.132700 0.188 Uiso 0.652(6) 1 calc R U P C 1
C9 C 0.0730(5) 0.2676(8) -0.1906(6) 0.117(5) Uani 0.652(6) 1 d D U P C 1
H9A H 0.080928 0.262983 -0.235939 0.176 Uiso 0.652(6) 1 calc R U P C 1
H9AB H 0.056479 0.300388 -0.184417 0.176 Uiso 0.652(6) 1 calc R U P C 1
H9AC H 0.050229 0.240535 -0.176502 0.176 Uiso 0.652(6) 1 calc R U P C 1
C10 C 0.1569(5) 0.2265(6) -0.1816(7) 0.102(4) Uani 0.652(6) 1 d D U P C 1
H10A H 0.157668 0.231068 -0.228054 0.153 Uiso 0.652(6) 1 calc R U P C 1
H10B H 0.144618 0.192415 -0.171618 0.153 Uiso 0.652(6) 1 calc R U P C 1
H10C H 0.190993 0.230838 -0.164270 0.153 Uiso 0.652(6) 1 calc R U P C 1
C11 C 0.1978(4) 0.2369(5) -0.0311(8) 0.078(3) Uani 0.652(6) 1 d D U P C 1
H11A H 0.212260 0.249358 0.009557 0.094 Uiso 0.652(6) 1 calc R U P C 1
H11B H 0.215261 0.254458 -0.066593 0.094 Uiso 0.652(6) 1 calc R U P C 1
C12 C 0.2069(4) 0.1799(4) -0.0366(6) 0.080(3) Uani 0.652(6) 1 d D U P C 1
H12A H 0.243725 0.173822 -0.039830 0.096 Uiso 0.652(6) 1 calc R U P C 1
H12B H 0.191215 0.167732 -0.076727 0.096 Uiso 0.652(6) 1 calc R U P C 1
C13 C 0.1859(3) 0.1486(4) 0.0193(5) 0.074(2) Uani 0.652(6) 1 d D U P C 1
H13A H 0.191994 0.112502 0.009425 0.089 Uiso 0.652(6) 1 calc R U P C 1
H13B H 0.148785 0.153518 0.020184 0.089 Uiso 0.652(6) 1 calc R U P C 1
B1 B 0.2072(3) 0.1592(4) 0.0912(6) 0.071(2) Uani 0.652(6) 1 d D U P C 1
H1A H 0.190618 0.190718 0.107296 0.085 Uiso 0.652(6) 1 calc R U P C 1
C14 C 0.1951(5) 0.1147(4) 0.1415(5) 0.081(2) Uani 0.652(6) 1 d D U P C 1
H14 H 0.157968 0.107575 0.139543 0.097 Uiso 0.652(6) 1 calc R U P C 1
C15 C 0.2236(5) 0.0658(5) 0.1199(8) 0.082(3) Uani 0.652(6) 1 d D U P C 1
H15A H 0.216518 0.038557 0.151113 0.098 Uiso 0.652(6) 1 calc R U P C 1
H15B H 0.209794 0.054870 0.078161 0.098 Uiso 0.652(6) 1 calc R U P C 1
C16 C 0.2810(4) 0.0717(4) 0.1136(7) 0.085(3) Uani 0.652(6) 1 d D U P C 1
H16A H 0.296188 0.075065 0.156603 0.102 Uiso 0.652(6) 1 calc R U P C 1
H16B H 0.295346 0.041115 0.093265 0.102 Uiso 0.652(6) 1 calc R U P C 1
C17 C 0.2946(4) 0.1182(3) 0.0735(6) 0.078(2) Uani 0.652(6) 1 d D U P C 1
H17A H 0.285256 0.111719 0.028496 0.094 Uiso 0.652(6) 1 calc R U P C 1
H17B H 0.331660 0.123368 0.075162 0.094 Uiso 0.652(6) 1 calc R U P C 1
C18 C 0.2681(4) 0.1673(4) 0.0961(6) 0.073(2) Uani 0.652(6) 1 d D U P C 1
H18 H 0.277880 0.195420 0.066684 0.088 Uiso 0.652(6) 1 calc R U P C 1
C19 C 0.2816(4) 0.1828(4) 0.1646(5) 0.075(2) Uani 0.652(6) 1 d D U P C 1
H19A H 0.318900 0.184111 0.167814 0.091 Uiso 0.652(6) 1 calc R U P C 1
H19B H 0.268946 0.217630 0.171452 0.091 Uiso 0.652(6) 1 calc R U P C 1
C20 C 0.2621(4) 0.1501(4) 0.2191(6) 0.085(2) Uani 0.652(6) 1 d D U P C 1
H20A H 0.264393 0.169746 0.259311 0.102 Uiso 0.652(6) 1 calc R U P C 1
H20B H 0.284511 0.120334 0.223521 0.102 Uiso 0.652(6) 1 calc R U P C 1
C21 C 0.2077(4) 0.1318(4) 0.2108(5) 0.082(2) Uani 0.652(6) 1 d D U P C 1
H21A H 0.184390 0.159388 0.223063 0.099 Uiso 0.652(6) 1 calc R U P C 1
H21B H 0.201732 0.103095 0.240178 0.099 Uiso 0.652(6) 1 calc R U P C 1
Fe1B Fe 0.1428(6) 0.250000 0.125000 0.058(3) Uani 0.348(6) 2 d DS TU P C 2
N2B N 0.1222(8) 0.2486(12) 0.2243(8) 0.064(6) Uani 0.348(6) 1 d D U P C 2
N3B N 0.1456(7) 0.2540(11) 0.2824(9) 0.071(5) Uani 0.348(6) 1 d D U P C 2
C4B C 0.0722(9) 0.2571(14) 0.2349(12) 0.070(6) Uani 0.348(6) 1 d D U P C 2
C5B C 0.0649(8) 0.2655(11) 0.2998(12) 0.080(6) Uani 0.348(6) 1 d D U P C 2
H5B H 0.033291 0.270726 0.320417 0.097 Uiso 0.348(6) 1 calc R U P C 2
C6B C 0.1118(8) 0.2648(11) 0.3290(9) 0.081(5) Uani 0.348(6) 1 d D U P C 2
C7B C 0.1256(6) 0.2754(8) 0.3978(9) 0.091(5) Uani 0.348(6) 1 d D U P C 2
C8B C 0.1515(9) 0.3270(9) 0.3981(11) 0.101(7) Uani 0.348(6) 1 d D U P C 2
H8BA H 0.179736 0.326756 0.367761 0.151 Uiso 0.348(6) 1 calc R U P C 2
H8BB H 0.164332 0.334224 0.441060 0.151 Uiso 0.348(6) 1 calc R U P C 2
H8BC H 0.127151 0.353103 0.385688 0.151 Uiso 0.348(6) 1 calc R U P C 2
C9B C 0.0772(8) 0.2806(15) 0.4378(10) 0.117(8) Uani 0.348(6) 1 d D U P C 2
H9BA H 0.068386 0.316418 0.442126 0.175 Uiso 0.348(6) 1 calc R U P C 2
H9BB H 0.082785 0.266014 0.480287 0.175 Uiso 0.348(6) 1 calc R U P C 2
H9BC H 0.049457 0.262607 0.416650 0.175 Uiso 0.348(6) 1 calc R U P C 2
C10B C 0.1592(8) 0.2356(12) 0.4302(12) 0.099(8) Uani 0.348(6) 1 d D U P C 2
H10D H 0.150784 0.202001 0.413488 0.148 Uiso 0.348(6) 1 calc R U P C 2
H10E H 0.153343 0.236235 0.476417 0.148 Uiso 0.348(6) 1 calc R U P C 2
H10F H 0.194777 0.243063 0.421399 0.148 Uiso 0.348(6) 1 calc R U P C 2
C11B C 0.1998(8) 0.2436(8) 0.2831(12) 0.071(5) Uani 0.348(6) 1 d D U P C 2
H11C H 0.215622 0.260434 0.320242 0.085 Uiso 0.348(6) 1 calc R U P C 2
H11D H 0.215602 0.257182 0.243776 0.085 Uiso 0.348(6) 1 calc R U P C 2
C12B C 0.2089(7) 0.1869(6) 0.2869(8) 0.070(4) Uani 0.348(6) 1 d D U P C 2
H12C H 0.195680 0.174870 0.328429 0.084 Uiso 0.348(6) 1 calc R U P C 2
H12D H 0.245905 0.181156 0.287155 0.084 Uiso 0.348(6) 1 calc R U P C 2
C13B C 0.1861(7) 0.1539(7) 0.2347(8) 0.076(4) Uani 0.348(6) 1 d D U P C 2
H13C H 0.149277 0.160325 0.233489 0.091 Uiso 0.348(6) 1 calc R U P C 2
H13D H 0.190910 0.118096 0.247072 0.091 Uiso 0.348(6) 1 calc R U P C 2
B1B B 0.2084(7) 0.1611(8) 0.1616(10) 0.076(3) Uani 0.348(6) 1 d D U P C 2
H1B H 0.193786 0.192878 0.143427 0.091 Uiso 0.348(6) 1 calc R U P C 2
C14B C 0.1924(8) 0.1146(7) 0.1158(9) 0.078(3) Uani 0.348(6) 1 d D U P C 2
H14B H 0.154974 0.110080 0.118579 0.093 Uiso 0.348(6) 1 calc R U P C 2
C15B C 0.2182(9) 0.0654(8) 0.1391(14) 0.083(4) Uani 0.348(6) 1 d D U P C 2
H15C H 0.201817 0.055206 0.179625 0.100 Uiso 0.348(6) 1 calc R U P C 2
H15D H 0.210971 0.038585 0.107407 0.100 Uiso 0.348(6) 1 calc R U P C 2
C16B C 0.2755(8) 0.0665(7) 0.1503(13) 0.081(4) Uani 0.348(6) 1 d D U P C 2
H16C H 0.292990 0.062431 0.108786 0.097 Uiso 0.348(6) 1 calc R U P C 2
H16D H 0.285069 0.037573 0.177686 0.097 Uiso 0.348(6) 1 calc R U P C 2
C17B C 0.2940(8) 0.1160(6) 0.1821(11) 0.082(3) Uani 0.348(6) 1 d D U P C 2
H17C H 0.286238 0.114532 0.228365 0.099 Uiso 0.348(6) 1 calc R U P C 2
H17D H 0.331125 0.118368 0.177468 0.099 Uiso 0.348(6) 1 calc R U P C 2
C18B C 0.2699(6) 0.1638(7) 0.1541(10) 0.074(3) Uani 0.348(6) 1 d D U P C 2
H18B H 0.281339 0.192374 0.181776 0.089 Uiso 0.348(6) 1 calc R U P C 2
C19B C 0.2829(8) 0.1789(8) 0.0861(10) 0.078(3) Uani 0.348(6) 1 d D U P C 2
H19C H 0.320073 0.181230 0.082060 0.094 Uiso 0.348(6) 1 calc R U P C 2
H19D H 0.268703 0.212870 0.077695 0.094 Uiso 0.348(6) 1 calc R U P C 2
C20B C 0.2631(6) 0.1424(7) 0.0357(10) 0.080(3) Uani 0.348(6) 1 d D U P C 2
H20C H 0.284234 0.111506 0.036165 0.096 Uiso 0.348(6) 1 calc R U P C 2
H20D H 0.266664 0.158246 -0.006827 0.096 Uiso 0.348(6) 1 calc R U P C 2
C21B C 0.2065(7) 0.1267(7) 0.0455(8) 0.072(3) Uani 0.348(6) 1 d D U P C 2
H21C H 0.184536 0.154531 0.030180 0.087 Uiso 0.348(6) 1 calc R U P C 2
H21D H 0.199312 0.096617 0.018965 0.087 Uiso 0.348(6) 1 calc R U P C 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
K1 O2 2.725(15) . ?
K1 O2 2.725(15) 2_565 ?
K1 O3 2.792(19) . ?
K1 O3 2.792(19) 2_565 ?
K1 O1 2.854(15) 2_565 ?
K1 O1 2.854(15) . ?
K1 O4 2.87(3) 2_565 ?
K1 O4 2.87(2) . ?
C22 O1 1.42(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 C23 1.42(2) . ?
C23 C24 1.48(3) . ?
C23 H23 0.9500 . ?
C24 O2 1.49(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O2 C25 1.50(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O3 1.42(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O3 C27 1.43(3) . ?
C27 C28 1.49(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.50(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O4 C29 1.51(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
K2 K2 3.90(7) 11_455 ?
K2 K3 5.03(18) . ?
N1 C3 1.370(6) . ?
N1 C3 1.370(6) 14_454 ?
N1 Fe1 2.008(11) . ?
N1 Fe1B 2.039(17) . ?
C1 C2 1.418(7) 14_454 ?
C1 C2 1.418(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(6) . ?
C2 H2 0.9500 . ?
C3 C4B 1.47(3) 14_454 ?
C3 C4 1.478(12) . ?
Fe1 N2 2.160(10) 14_454 ?
Fe1 N2 2.160(10) . ?
N2 C4 1.337(11) . ?
N2 N3 1.384(10) . ?
N3 C6 1.366(13) . ?
N3 C11 1.463(11) . ?
C4 C5 1.389(13) . ?
C5 C6 1.400(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.524(14) . ?
C7 C9 1.517(14) . ?
C7 C10 1.533(14) . ?
C7 C8 1.540(15) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.538(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.633(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B1 C14 1.612(16) . ?
B1 C18 1.628(13) . ?
B1 H1A 1.0000 . ?
C14 C21 1.555(13) . ?
C14 C15 1.565(13) . ?
C14 H14 1.0000 . ?
C15 C16 1.533(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.550(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(13) . ?
C18 H18 1.0000 . ?
C19 C20 1.522(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Fe1B N2B 2.151(15) 14_454 ?
Fe1B N2B 2.151(15) . ?
N2B C4B 1.360(19) . ?
N2B N3B 1.371(18) . ?
N3B C6B 1.354(18) . ?
N3B C11B 1.461(18) . ?
C4B C5B 1.39(2) . ?
C5B C6B 1.38(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.51(2) . ?
C7B C8B 1.526(19) . ?
C7B C10B 1.536(18) . ?
C7B C9B 1.538(18) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.52(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.52(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B B1B 1.65(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
B1B C14B 1.62(2) . ?
B1B C18B 1.64(2) . ?
B1B H1B 1.0000 . ?
C14B C15B 1.548(18) . ?
C14B C21B 1.551(18) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.54(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.55(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.531(17) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.517(18) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.52(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.566(19) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?

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
O2 K1 O2 116.6(7) . 2_565 ?
O2 K1 O3 162.7(5) . . ?
O2 K1 O3 71.8(5) 2_565 . ?
O2 K1 O3 71.8(5) . 2_565 ?
O2 K1 O3 162.7(5) 2_565 2_565 ?
O3 K1 O3 104.7(9) . 2_565 ?
O2 K1 O1 80.6(4) . 2_565 ?
O2 K1 O1 61.0(4) 2_565 2_565 ?
O3 K1 O1 116.1(4) . 2_565 ?
O3 K1 O1 108.3(6) 2_565 2_565 ?
O2 K1 O1 60.9(4) . . ?
O2 K1 O1 80.6(4) 2_565 . ?
O3 K1 O1 108.3(6) . . ?
O3 K1 O1 116.1(4) 2_565 . ?
O1 K1 O1 103.8(8) 2_565 . ?
O2 K1 O4 112.5(5) . 2_565 ?
O2 K1 O4 104.2(6) 2_565 2_565 ?
O3 K1 O4 77.8(7) . 2_565 ?
O3 K1 O4 58.8(6) 2_565 2_565 ?
O1 K1 O4 75.2(6) 2_565 2_565 ?
O1 K1 O4 173.4(5) . 2_565 ?
O2 K1 O4 104.2(6) . . ?
O2 K1 O4 112.5(5) 2_565 . ?
O3 K1 O4 58.8(6) . . ?
O3 K1 O4 77.8(7) 2_565 . ?
O1 K1 O4 173.4(5) 2_565 . ?
O1 K1 O4 75.2(6) . . ?
O4 K1 O4 106.6(11) 2_565 . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O1 C22 110.1(14) . . ?
C23 O1 K1 113.3(11) . . ?
C22 O1 K1 122.9(16) . . ?
O1 C23 C24 109.0(15) . . ?
O1 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
C23 C24 O2 107(2) . . ?
C23 C24 H24A 110.3 . . ?
O2 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
O2 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C24 O2 C25 109.7(17) . . ?
C24 O2 K1 114.5(10) . . ?
C25 O2 K1 119.7(11) . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26 O3 C27 107.0(19) . . ?
C26 O3 K1 125.2(16) . . ?
C27 O3 K1 122.7(17) . . ?
O3 C27 C28 106(2) . . ?
O3 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O3 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 O4 110(3) . . ?
C27 C28 H28A 109.7 . . ?
O4 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
O4 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 O4 C29 119(3) . . ?
C28 O4 K1 111.7(16) . . ?
C29 O4 K1 107(3) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
K2 K2 K3 180.000(17) 11_455 . ?
C3 N1 C3 115.1(5) . 14_454 ?
C3 N1 Fe1 122.5(3) . . ?
C3 N1 Fe1 122.5(3) 14_454 . ?
C3 N1 Fe1B 122.5(3) . . ?
C3 N1 Fe1B 122.5(3) 14_454 . ?
C2 C1 C2 117.2(6) 14_454 . ?
C2 C1 H1 121.4 14_454 . ?
C2 C1 H1 121.4 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 N1 124.7(5) . . ?
C2 C3 C4B 125.8(10) . 14_454 ?
N1 C3 C4B 109.1(10) . 14_454 ?
C2 C3 C4 123.8(6) . . ?
N1 C3 C4 111.4(6) . . ?
N1 Fe1 N2 74.8(4) . 14_454 ?
N1 Fe1 N2 74.8(4) . . ?
N2 Fe1 N2 149.5(8) 14_454 . ?
C4 N2 N3 105.0(9) . . ?
C4 N2 Fe1 116.5(8) . . ?
N3 N2 Fe1 137.5(9) . . ?
C6 N3 N2 112.0(8) . . ?
C6 N3 C11 133.5(9) . . ?
N2 N3 C11 113.8(11) . . ?
N2 C4 C5 111.1(8) . . ?
N2 C4 C3 114.3(9) . . ?
C5 C4 C3 134.6(9) . . ?
C4 C5 C6 106.9(9) . . ?
C4 C5 H5 126.6 . . ?
C6 C5 H5 126.6 . . ?
N3 C6 C5 105.0(8) . . ?
N3 C6 C7 127.5(9) . . ?
C5 C6 C7 127.2(10) . . ?
C9 C7 C6 110.6(8) . . ?
C9 C7 C10 108.7(11) . . ?
C6 C7 C10 112.3(10) . . ?
C9 C7 C8 109.6(11) . . ?
C6 C7 C8 108.1(10) . . ?
C10 C7 C8 107.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
C7 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C7 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.9(10) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 114.6(9) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 B1 119.1(8) . . ?
C12 C13 H13A 107.6 . . ?
B1 C13 H13A 107.6 . . ?
C12 C13 H13B 107.6 . . ?
B1 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C14 B1 C18 104.6(9) . . ?
C14 B1 C13 114.2(8) . . ?
C18 B1 C13 114.9(8) . . ?
C14 B1 H1A 107.6 . . ?
C18 B1 H1A 107.6 . . ?
C13 B1 H1A 107.6 . . ?
C21 C14 C15 114.0(10) . . ?
C21 C14 B1 110.7(9) . . ?
C15 C14 B1 108.6(9) . . ?
C21 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
B1 C14 H14 107.8 . . ?
C16 C15 C14 114.7(10) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 111.2(10) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 113.5(9) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 113.8(10) . . ?
C19 C18 B1 108.9(8) . . ?
C17 C18 B1 108.6(8) . . ?
C19 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
B1 C18 H18 108.5 . . ?
C20 C19 C18 118.1(9) . . ?
C20 C19 H19A 107.8 . . ?
C18 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C18 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 C21 114.4(9) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C14 113.7(10) . . ?
C20 C21 H21A 108.8 . . ?
C14 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C14 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N1 Fe1B N2B 75.3(7) . 14_454 ?
N1 Fe1B N2B 75.3(7) . . ?
N2B Fe1B N2B 150.6(15) 14_454 . ?
C4B N2B N3B 106.1(15) . . ?
C4B N2B Fe1B 113.6(16) . . ?
N3B N2B Fe1B 137.8(14) . . ?
C6B N3B N2B 111.3(14) . . ?
C6B N3B C11B 132.9(18) . . ?
N2B N3B C11B 115.6(17) . . ?
N2B C4B C5B 108.7(18) . . ?
C6B C5B C4B 107.7(17) . . ?
C6B C5B H5B 126.1 . . ?
C4B C5B H5B 126.1 . . ?
N3B C6B C5B 106.1(15) . . ?
N3B C6B C7B 124.5(16) . . ?
C5B C6B C7B 129.4(17) . . ?
C6B C7B C8B 106.2(16) . . ?
C6B C7B C10B 115.7(18) . . ?
C8B C7B C10B 110.6(18) . . ?
C6B C7B C9B 109.5(14) . . ?
C8B C7B C9B 107.0(19) . . ?
C10B C7B C9B 107.5(18) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3B C11B C12B 110.0(17) . . ?
N3B C11B H11C 109.7 . . ?
C12B C11B H11C 109.7 . . ?
N3B C11B H11D 109.7 . . ?
C12B C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C11B C12B C13B 117.7(16) . . ?
C11B C12B H12C 107.9 . . ?
C13B C12B H12C 107.9 . . ?
C11B C12B H12D 107.9 . . ?
C13B C12B H12D 107.9 . . ?
H12C C12B H12D 107.2 . . ?
C12B C13B B1B 117.3(15) . . ?
C12B C13B H13C 108.0 . . ?
B1B C13B H13C 108.0 . . ?
C12B C13B H13D 108.0 . . ?
B1B C13B H13D 108.0 . . ?
H13C C13B H13D 107.2 . . ?
C14B B1B C18B 103.6(14) . . ?
C14B B1B C13B 111.6(14) . . ?
C18B B1B C13B 116.7(15) . . ?
C14B B1B H1B 108.2 . . ?
C18B B1B H1B 108.2 . . ?
C13B B1B H1B 108.2 . . ?
C15B C14B C21B 111.5(18) . . ?
C15B C14B B1B 109.8(16) . . ?
C21B C14B B1B 110.1(14) . . ?
C15B C14B H14B 108.4 . . ?
C21B C14B H14B 108.4 . . ?
B1B C14B H14B 108.4 . . ?
C16B C15B C14B 117.8(18) . . ?
C16B C15B H15C 107.9 . . ?
C14B C15B H15C 107.9 . . ?
C16B C15B H15D 107.9 . . ?
C14B C15B H15D 107.9 . . ?
H15C C15B H15D 107.2 . . ?
C15B C16B C17B 113.2(16) . . ?
C15B C16B H16C 108.9 . . ?
C17B C16B H16C 108.9 . . ?
C15B C16B H16D 108.9 . . ?
C17B C16B H16D 108.9 . . ?
H16C C16B H16D 107.8 . . ?
C18B C17B C16B 113.7(16) . . ?
C18B C17B H17C 108.8 . . ?
C16B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C16B C17B H17D 108.8 . . ?
H17C C17B H17D 107.7 . . ?
C19B C18B C17B 118.9(17) . . ?
C19B C18B B1B 109.0(15) . . ?
C17B C18B B1B 109.9(15) . . ?
C19B C18B H18B 106.0 . . ?
C17B C18B H18B 106.0 . . ?
B1B C18B H18B 106.0 . . ?
C18B C19B C20B 113.9(17) . . ?
C18B C19B H19C 108.8 . . ?
C20B C19B H19C 108.8 . . ?
C18B C19B H19D 108.8 . . ?
C20B C19B H19D 108.8 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B C21B 113.9(15) . . ?
C19B C20B H20C 108.8 . . ?
C21B C20B H20C 108.8 . . ?
C19B C20B H20D 108.8 . . ?
C21B C20B H20D 108.8 . . ?
H20C C20B H20D 107.7 . . ?
C14B C21B C20B 114.0(16) . . ?
C14B C21B H21C 108.7 . . ?
C20B C21B H21C 108.7 . . ?
C14B C21B H21D 108.7 . . ?
C20B C21B H21D 108.7 . . ?
H21C C21B H21D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 O1 C23 C24 -171(2) . . . . ?
K1 O1 C23 C24 47(2) . . . . ?
O1 C23 C24 O2 -67(2) . . . . ?
C23 C24 O2 C25 -168.5(14) . . . . ?
C23 C24 O2 K1 53.6(15) . . . . ?
C26 O3 C27 C28 163(3) . . . . ?
K1 O3 C27 C28 -41(4) . . . . ?
O3 C27 C28 O4 61(4) . . . . ?
C27 C28 O4 C29 -180(3) . . . . ?
C27 C28 O4 K1 -55(3) . . . . ?
C2 C1 C2 C3 0.6(6) 14_454 . . . ?
C1 C2 C3 N1 -1.3(14) . . . . ?
C1 C2 C3 C4B 171.9(19) . . . 14_454 ?
C1 C2 C3 C4 -178.7(11) . . . . ?
C3 N1 C3 C2 0.7(7) 14_454 . . . ?
Fe1 N1 C3 C2 -179.3(7) . . . . ?
Fe1B N1 C3 C2 -179.3(7) . . . . ?
C3 N1 C3 C4B -173.5(17) 14_454 . . 14_454 ?
Fe1B N1 C3 C4B 6.5(17) . . . 14_454 ?
C3 N1 C3 C4 178.3(11) 14_454 . . . ?
Fe1 N1 C3 C4 -1.7(11) . . . . ?
C4 N2 N3 C6 0.2(12) . . . . ?
Fe1 N2 N3 C6 -167.0(13) . . . . ?
C4 N2 N3 C11 -171.3(13) . . . . ?
Fe1 N2 N3 C11 21.4(17) . . . . ?
N3 N2 C4 C5 2.4(13) . . . . ?
Fe1 N2 C4 C5 172.8(12) . . . . ?
N3 N2 C4 C3 -179.2(13) . . . . ?
Fe1 N2 C4 C3 -8.8(16) . . . . ?
C2 C3 C4 N2 -175.4(11) . . . . ?
N1 C3 C4 N2 6.8(15) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
N1 C3 C4 C5 -175.3(16) . . . . ?
N2 C4 C5 C6 -4.0(16) . . . . ?
C3 C4 C5 C6 178.0(17) . . . . ?
N2 N3 C6 C5 -2.6(14) . . . . ?
C11 N3 C6 C5 166.7(15) . . . . ?
N2 N3 C6 C7 170.8(12) . . . . ?
C11 N3 C6 C7 -20(2) . . . . ?
C4 C5 C6 N3 3.9(16) . . . . ?
C4 C5 C6 C7 -169.6(13) . . . . ?
N3 C6 C7 C9 178.1(14) . . . . ?
C5 C6 C7 C9 -9.8(19) . . . . ?
N3 C6 C7 C10 56.5(18) . . . . ?
C5 C6 C7 C10 -131.5(14) . . . . ?
N3 C6 C7 C8 -61.9(17) . . . . ?
C5 C6 C7 C8 110.2(14) . . . . ?
C6 N3 C11 C12 -83(2) . . . . ?
N2 N3 C11 C12 86.5(13) . . . . ?
N3 C11 C12 C13 -64.5(14) . . . . ?
C11 C12 C13 B1 -60.9(12) . . . . ?
C12 C13 B1 C14 -163.3(8) . . . . ?
C12 C13 B1 C18 -42.4(12) . . . . ?
C18 B1 C14 C21 63.8(10) . . . . ?
C13 B1 C14 C21 -169.7(8) . . . . ?
C18 B1 C14 C15 -62.0(10) . . . . ?
C13 B1 C14 C15 64.4(11) . . . . ?
C21 C14 C15 C16 -66.4(15) . . . . ?
B1 C14 C15 C16 57.6(15) . . . . ?
C14 C15 C16 C17 -50.1(16) . . . . ?
C15 C16 C17 C18 51.3(14) . . . . ?
C16 C17 C18 C19 61.2(12) . . . . ?
C16 C17 C18 B1 -60.3(13) . . . . ?
C14 B1 C18 C19 -60.5(10) . . . . ?
C13 B1 C18 C19 173.6(8) . . . . ?
C14 B1 C18 C17 64.0(11) . . . . ?
C13 B1 C18 C17 -62.0(12) . . . . ?
C17 C18 C19 C20 -69.4(12) . . . . ?
B1 C18 C19 C20 51.9(12) . . . . ?
C18 C19 C20 C21 -41.1(13) . . . . ?
C19 C20 C21 C14 41.2(13) . . . . ?
C15 C14 C21 C20 67.4(13) . . . . ?
B1 C14 C21 C20 -55.4(12) . . . . ?
C4B N2B N3B C6B 0.9(17) . . . . ?
Fe1B N2B N3B C6B 161(3) . . . . ?
C4B N2B N3B C11B 177(2) . . . . ?
Fe1B N2B N3B C11B -23(3) . . . . ?
N3B N2B C4B C5B -2.5(18) . . . . ?
Fe1B N2B C4B C5B -168(2) . . . . ?
N3B N2B C4B C3 -176(3) . . . 14_454 ?
Fe1B N2B C4B C3 18(3) . . . 14_454 ?
N2B C4B C5B C6B 3(3) . . . . ?
C3 C4B C5B C6B 176(3) 14_454 . . . ?
N2B N3B C6B C5B 1(3) . . . . ?
C11B N3B C6B C5B -174(3) . . . . ?
N2B N3B C6B C7B -177(2) . . . . ?
C11B N3B C6B C7B 8(5) . . . . ?
C4B C5B C6B N3B -3(3) . . . . ?
C4B C5B C6B C7B 175(3) . . . . ?
N3B C6B C7B C8B 71(3) . . . . ?
C5B C6B C7B C8B -107(3) . . . . ?
N3B C6B C7B C10B -52(3) . . . . ?
C5B C6B C7B C10B 130(3) . . . . ?
N3B C6B C7B C9B -174(3) . . . . ?
C5B C6B C7B C9B 8(4) . . . . ?
C6B N3B C11B C12B 94(3) . . . . ?
N2B N3B C11B C12B -81(2) . . . . ?
N3B C11B C12B C13B 58(2) . . . . ?
C11B C12B C13B B1B 66(2) . . . . ?
C12B C13B B1B C14B 164.6(16) . . . . ?
C12B C13B B1B C18B 46(2) . . . . ?
C18B B1B C14B C15B 60(2) . . . . ?
C13B B1B C14B C15B -66(2) . . . . ?
C18B B1B C14B C21B -62.7(19) . . . . ?
C13B B1B C14B C21B 170.9(15) . . . . ?
C21B C14B C15B C16B 71(3) . . . . ?
B1B C14B C15B C16B -51(3) . . . . ?
C14B C15B C16B C17B 40(3) . . . . ?
C15B C16B C17B C18B -44(3) . . . . ?
C16B C17B C18B C19B -68(3) . . . . ?
C16B C17B C18B B1B 59(2) . . . . ?
C14B B1B C18B C19B 66.0(19) . . . . ?
C13B B1B C18B C19B -170.9(16) . . . . ?
C14B B1B C18B C17B -66.0(19) . . . . ?
C13B B1B C18B C17B 57(2) . . . . ?
C17B C18B C19B C20B 67(2) . . . . ?
B1B C18B C19B C20B -60(2) . . . . ?
C18B C19B C20B C21B 47(3) . . . . ?
C15B C14B C21B C20B -69(2) . . . . ?
B1B C14B C21B C20B 53(2) . . . . ?
C19B C20B C21B C14B -43(2) . . . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.083



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK337_0m
_database_code_depnum_ccdc_archive 'CCDC 1884222'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C106 H146 B4 Fe N10 O4, 2(C16 H32 K O7), 2(C4 H8 O)'
_chemical_formula_sum            'C146 H226 B4 Fe K2 N10 O20'
_chemical_formula_weight         2618.64

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'
K K 0.3868 1.0657 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   33.6410(7)
_cell_length_b                   16.3704(3)
_cell_length_c                   27.3584(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.1660(10)
_cell_angle_gamma                90
_cell_volume                     14830.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      4.9241
_cell_measurement_theta_max      74.5865

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             5664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.835
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39390
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         5.572
_diffrn_reflns_theta_max         74.683
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             14541
_reflns_number_gt                13474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two phenoxy groups, one tert butyl group and the two next neighboring 
carbon atoms, and two THF molecules were refined as disordered. For all 
disordered moieties, major and minor moieties were restrained to have 
similar geometries. Uij components of ADPs for disordered atoms closer 
to each other than 1.7 Angstrom were restrained to be similar. Subject 
to these conditions the occupancy ratio refined to 0.687(14) to 0.313(14) 
and 0.790(6) to 0.210(6) for the two phenoxy groups, to 0.596(18) to 
0.404(18) for the tert butyl group, and to 0.703(7) to 0.297(7) and 
0.605(10) to 0.395(10) for the two THF molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1402P)²+15.7177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14541
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2176
_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.64759(3) 0.250000 0.02411(14) Uani 1 2 d S T P . .
K1 K 0.31533(2) 0.46844(4) 0.34842(2) 0.05231(18) Uani 1 1 d . . . . .
O3 O 0.28225(7) 0.57975(15) 0.27341(8) 0.0583(5) Uani 1 1 d . . . . .
O4 O 0.34057(6) 0.63083(11) 0.35451(7) 0.0485(4) Uani 1 1 d . . . . .
O5 O 0.36393(7) 0.52051(12) 0.43305(7) 0.0506(5) Uani 1 1 d . . . . .
O6 O 0.37175(9) 0.36000(13) 0.40510(10) 0.0712(7) Uani 1 1 d . . . . .
O7 O 0.31495(9) 0.30145(15) 0.32574(11) 0.0740(7) Uani 1 1 d . . . . .
O8 O 0.27555(7) 0.41263(16) 0.25664(9) 0.0641(6) Uani 1 1 d . . . . .
N1 N -0.01348(5) 0.64576(10) 0.17026(7) 0.0271(4) Uani 1 1 d . . . . .
N2 N -0.04465(6) 0.54617(12) 0.22869(7) 0.0326(4) Uani 1 1 d . . . . .
N3 N -0.05905(7) 0.48136(13) 0.25098(8) 0.0446(5) Uani 1 1 d . . . . .
N4 N 0.03539(5) 0.74963(11) 0.22344(6) 0.0278(4) Uani 1 1 d . . . . .
N5 N 0.05524(5) 0.81660(11) 0.24352(7) 0.0303(4) Uani 1 1 d . . . . .
C1 C -0.03688(7) 0.58646(14) 0.14638(8) 0.0318(4) Uani 1 1 d . . . . .
C2 C -0.04510(7) 0.58175(15) 0.09495(9) 0.0375(5) Uani 1 1 d . . . . .
H2 H -0.061684 0.539401 0.078668 0.045 Uiso 1 1 calc R U . . .
C3 C -0.02860(8) 0.64009(16) 0.06794(9) 0.0386(5) Uani 1 1 d . . . . .
H3 H -0.033857 0.638199 0.032683 0.046 Uiso 1 1 calc R U . . .
C4 C -0.00451(7) 0.70102(15) 0.09217(8) 0.0354(5) Uani 1 1 d . . . . .
H4 H 0.007227 0.741058 0.073972 0.042 Uiso 1 1 calc R U . . .
C5 C 0.00223(6) 0.70263(13) 0.14365(8) 0.0284(4) Uani 1 1 d . . . . .
C6 C -0.05144(8) 0.52862(15) 0.17992(9) 0.0379(5) Uani 1 1 d . . . . .
C7 C -0.0713(7) 0.4576(9) 0.1730(6) 0.056(3) Uani 0.596(18) 1 d D U P A 1
H7 H -0.080028 0.432275 0.141741 0.067 Uiso 0.596(18) 1 calc R U P A 1
C8 C -0.0773(5) 0.4265(7) 0.2180(5) 0.057(2) Uani 0.596(18) 1 d D U P A 1
C9 C -0.0983(4) 0.3475(6) 0.2293(3) 0.073(2) Uani 0.596(18) 1 d D U P A 1
C10 C -0.1142(5) 0.3047(8) 0.1781(4) 0.100(4) Uani 0.596(18) 1 d D U P A 1
H10A H -0.133689 0.340465 0.157507 0.150 Uiso 0.596(18) 1 calc R U P A 1
H10B H -0.127363 0.253031 0.183898 0.150 Uiso 0.596(18) 1 calc R U P A 1
H10C H -0.091465 0.293834 0.161065 0.150 Uiso 0.596(18) 1 calc R U P A 1
C11 C -0.1342(4) 0.3661(8) 0.2545(4) 0.085(3) Uani 0.596(18) 1 d D U P A 1
H11A H -0.152574 0.403650 0.233677 0.128 Uiso 0.596(18) 1 calc R U P A 1
H11B H -0.124554 0.391399 0.286852 0.128 Uiso 0.596(18) 1 calc R U P A 1
H11C H -0.148422 0.315260 0.259055 0.128 Uiso 0.596(18) 1 calc R U P A 1
C12 C -0.0680(5) 0.2908(6) 0.2606(5) 0.090(3) Uani 0.596(18) 1 d D U P A 1
H12A H -0.046921 0.275546 0.241680 0.135 Uiso 0.596(18) 1 calc R U P A 1
H12B H -0.081879 0.241478 0.268963 0.135 Uiso 0.596(18) 1 calc R U P A 1
H12C H -0.055679 0.318866 0.291135 0.135 Uiso 0.596(18) 1 calc R U P A 1
C7B C -0.0676(10) 0.4468(13) 0.1682(8) 0.053(3) Uani 0.404(18) 1 d D U P A 2
H7B H -0.074317 0.420227 0.136926 0.063 Uiso 0.404(18) 1 calc R U P A 2
C8B C -0.0704(7) 0.4186(10) 0.2150(8) 0.062(3) Uani 0.404(18) 1 d D U P A 2
C9B C -0.0814(5) 0.3329(9) 0.2307(5) 0.075(3) Uani 0.404(18) 1 d D U P A 2
C10B C -0.0915(7) 0.2840(9) 0.1810(5) 0.095(4) Uani 0.404(18) 1 d D U P A 2
H10D H -0.110538 0.315335 0.156911 0.142 Uiso 0.404(18) 1 calc R U P A 2
H10E H -0.103639 0.231416 0.187227 0.142 Uiso 0.404(18) 1 calc R U P A 2
H10F H -0.066641 0.274505 0.167841 0.142 Uiso 0.404(18) 1 calc R U P A 2
C11B C -0.1187(6) 0.3345(12) 0.2548(7) 0.093(4) Uani 0.404(18) 1 d D U P A 2
H11D H -0.140734 0.361922 0.232606 0.139 Uiso 0.404(18) 1 calc R U P A 2
H11E H -0.112684 0.364210 0.286309 0.139 Uiso 0.404(18) 1 calc R U P A 2
H11F H -0.126728 0.278441 0.260926 0.139 Uiso 0.404(18) 1 calc R U P A 2
C12B C -0.0473(6) 0.2902(9) 0.2649(7) 0.092(4) Uani 0.404(18) 1 d D U P A 2
H12D H -0.024493 0.282099 0.247499 0.138 Uiso 0.404(18) 1 calc R U P A 2
H12E H -0.056662 0.237082 0.274870 0.138 Uiso 0.404(18) 1 calc R U P A 2
H12F H -0.038566 0.323835 0.294523 0.138 Uiso 0.404(18) 1 calc R U P A 2
C13 C -0.05772(8) 0.48487(16) 0.30485(9) 0.0427(6) Uani 1 1 d . . . . .
H13A H -0.029611 0.495744 0.321410 0.051 Uiso 1 1 calc R U . . .
H13B H -0.065684 0.430972 0.316407 0.051 Uiso 1 1 calc R U . . .
C14 C -0.08509(8) 0.54985(16) 0.32038(9) 0.0401(5) Uani 1 1 d . . . . .
H14A H -0.113286 0.539340 0.303984 0.048 Uiso 1 1 calc R U . . .
H14B H -0.077063 0.604060 0.309357 0.048 Uiso 1 1 calc R U . . .
C15 C -0.08280(8) 0.55062(15) 0.37707(9) 0.0379(5) Uani 1 1 d . . . . .
H15A H -0.095265 0.601925 0.386169 0.045 Uiso 1 1 calc R U . . .
H15B H -0.053971 0.551880 0.392902 0.045 Uiso 1 1 calc R U . . .
B1 B -0.10449(8) 0.47384(17) 0.40077(10) 0.0367(6) Uani 1 1 d . . . . .
C16 C -0.10275(7) 0.47920(15) 0.46093(9) 0.0382(5) Uani 1 1 d . . . . .
H16 H -0.073775 0.483171 0.477238 0.046 Uiso 1 1 calc R U . . .
C17 C -0.12468(8) 0.55734(17) 0.47382(11) 0.0470(6) Uani 1 1 d . . . . .
H17A H -0.124880 0.557513 0.509962 0.056 Uiso 1 1 calc R U . . .
H17B H -0.108950 0.605470 0.466390 0.056 Uiso 1 1 calc R U . . .
C18 C -0.16836(9) 0.56682(19) 0.44613(13) 0.0550(7) Uani 1 1 d . . . . .
H18A H -0.186099 0.531905 0.462571 0.066 Uiso 1 1 calc R U . . .
H18B H -0.176854 0.624194 0.449301 0.066 Uiso 1 1 calc R U . . .
C19 C -0.17485(9) 0.54474(19) 0.39121(13) 0.0555(7) Uani 1 1 d . . . . .
H19A H -0.165984 0.591451 0.372806 0.067 Uiso 1 1 calc R U . . .
H19B H -0.204162 0.537306 0.379303 0.067 Uiso 1 1 calc R U . . .
C20 C -0.15300(8) 0.46816(17) 0.37819(10) 0.0440(6) Uani 1 1 d . . . . .
H20 H -0.156223 0.465098 0.341191 0.053 Uiso 1 1 calc R U . . .
C21 C -0.17015(8) 0.38902(18) 0.39644(10) 0.0465(6) Uani 1 1 d . . . . .
H21A H -0.199609 0.387712 0.383949 0.056 Uiso 1 1 calc R U . . .
H21B H -0.158052 0.342050 0.381594 0.056 Uiso 1 1 calc R U . . .
C22 C -0.16292(8) 0.37775(17) 0.45288(10) 0.0430(6) Uani 1 1 d . . . . .
H22A H -0.182726 0.411520 0.466646 0.052 Uiso 1 1 calc R U . . .
H22B H -0.168110 0.319914 0.460259 0.052 Uiso 1 1 calc R U . . .
C23 C -0.12047(8) 0.40041(16) 0.47941(9) 0.0403(5) Uani 1 1 d . . . . .
H23A H -0.102068 0.354524 0.475702 0.048 Uiso 1 1 calc R U . . .
H23B H -0.121028 0.406550 0.515281 0.048 Uiso 1 1 calc R U . . .
O1 O -0.0877(4) 0.3915(9) 0.3881(9) 0.0391(18) Uani 0.687(14) 1 d D U P B 1
C24 C -0.0528(3) 0.3604(6) 0.4094(6) 0.0471(15) Uani 0.687(14) 1 d D U P B 1
C25 C -0.0493(2) 0.2743(4) 0.4089(3) 0.0612(14) Uani 0.687(14) 1 d D U P B 1
H25 H -0.071572 0.242581 0.393187 0.073 Uiso 0.687(14) 1 calc R U P B 1
C26 C -0.0148(2) 0.2358(4) 0.4303(4) 0.0771(17) Uani 0.687(14) 1 d D U P B 1
H26 H -0.013278 0.177862 0.429147 0.092 Uiso 0.687(14) 1 calc R U P B 1
C27 C 0.0189(2) 0.2809(5) 0.4544(4) 0.0783(17) Uani 0.687(14) 1 d D U P B 1
H27 H 0.042604 0.253585 0.470425 0.094 Uiso 0.687(14) 1 calc R U P B 1
C28 C 0.0169(3) 0.3671(5) 0.4544(5) 0.0621(15) Uani 0.687(14) 1 d D U P B 1
H28 H 0.039708 0.398747 0.468463 0.074 Uiso 0.687(14) 1 calc R U P B 1
C29 C -0.0190(4) 0.4045(5) 0.4335(7) 0.0446(13) Uani 0.687(14) 1 d D U P B 1
H29 H -0.020968 0.462241 0.435549 0.053 Uiso 0.687(14) 1 calc R U P B 1
O1B O -0.0846(9) 0.391(2) 0.385(2) 0.042(3) Uani 0.313(14) 1 d D U P B 2
C24B C -0.0505(8) 0.3555(13) 0.4052(14) 0.051(2) Uani 0.313(14) 1 d D U P B 2
C25B C -0.0469(5) 0.2738(10) 0.3897(7) 0.070(2) Uani 0.313(14) 1 d D U P B 2
H25B H -0.068895 0.248170 0.368704 0.084 Uiso 0.313(14) 1 calc R U P B 2
C26B C -0.0132(5) 0.2331(9) 0.4044(8) 0.083(2) Uani 0.313(14) 1 d D U P B 2
H26B H -0.011753 0.177588 0.394718 0.099 Uiso 0.313(14) 1 calc R U P B 2
C27B C 0.0204(5) 0.2685(10) 0.4336(8) 0.080(2) Uani 0.313(14) 1 d D U P B 2
H27B H 0.045073 0.238981 0.440969 0.096 Uiso 0.313(14) 1 calc R U P B 2
C28B C 0.0179(8) 0.3476(12) 0.4520(12) 0.065(3) Uani 0.313(14) 1 d D U P B 2
H28B H 0.039006 0.369804 0.475933 0.078 Uiso 0.313(14) 1 calc R U P B 2
C29B C -0.0167(9) 0.3927(14) 0.4340(17) 0.051(3) Uani 0.313(14) 1 d D U P B 2
H29B H -0.017375 0.449368 0.441254 0.062 Uiso 0.313(14) 1 calc R U P B 2
C30 C 0.02624(6) 0.76384(14) 0.17459(8) 0.0294(4) Uani 1 1 d . . . . .
C31 C 0.04018(7) 0.84040(15) 0.16316(9) 0.0359(5) Uani 1 1 d D . . . .
H31 H 0.037584 0.864676 0.131215 0.043 Uiso 1 1 calc R U . . .
C32 C 0.05863(7) 0.87384(15) 0.20798(9) 0.0346(5) Uani 1 1 d D . . . .
C33 C 0.07826(8) 0.95736(15) 0.21757(10) 0.0422(6) Uani 1 1 d D . . . .
C34 C 0.07704(10) 0.99925(19) 0.16659(12) 0.0550(7) Uani 1 1 d D . . . .
H34A H 0.090330 0.964162 0.145312 0.083 Uiso 1 1 calc R U . . .
H34B H 0.091136 1.051810 0.171374 0.083 Uiso 1 1 calc R U . . .
H34C H 0.048898 1.008280 0.150815 0.083 Uiso 1 1 calc R U . . .
C35 C 0.05494(10) 1.01036(18) 0.24813(14) 0.0576(7) Uani 1 1 d D . . . .
H35A H 0.027087 1.016695 0.230577 0.086 Uiso 1 1 calc R U . . .
H35B H 0.067783 1.064160 0.253152 0.086 Uiso 1 1 calc R U . . .
H35C H 0.054870 0.984475 0.280415 0.086 Uiso 1 1 calc R U . . .
C36 C 0.12260(8) 0.95048(18) 0.24231(12) 0.0501(7) Uani 1 1 d D . . . .
H36A H 0.136304 0.910955 0.224099 0.075 Uiso 1 1 calc R U . . .
H36B H 0.124263 0.932120 0.276703 0.075 Uiso 1 1 calc R U . . .
H36C H 0.135643 1.003955 0.241966 0.075 Uiso 1 1 calc R U . . .
C37 C 0.07177(6) 0.81493(14) 0.29682(8) 0.0315(4) Uani 1 1 d . . . . .
H37A H 0.049635 0.804357 0.315506 0.038 Uiso 1 1 calc R U . . .
H37B H 0.083500 0.869013 0.307136 0.038 Uiso 1 1 calc R U . . .
C38 C 0.10401(7) 0.74984(15) 0.30974(8) 0.0351(5) Uani 1 1 d . . . . .
H38A H 0.126722 0.761624 0.292207 0.042 Uiso 1 1 calc R U . . .
H38B H 0.092637 0.695960 0.298306 0.042 Uiso 1 1 calc R U . . .
C39 C 0.11979(7) 0.74662(16) 0.36593(8) 0.0369(5) Uani 1 1 d . . . . .
H39A H 0.136458 0.696780 0.373182 0.044 Uiso 1 1 calc R U . . .
H39B H 0.096338 0.740936 0.383017 0.044 Uiso 1 1 calc R U . . .
B2 B 0.14665(8) 0.82504(19) 0.39002(10) 0.0372(6) Uani 1 1 d . . . . .
C40 C 0.18423(8) 0.84731(16) 0.36205(9) 0.0411(6) Uani 1 1 d . . . . .
H40 H 0.172796 0.857853 0.326330 0.049 Uiso 1 1 calc R U . . .
C41 C 0.20492(9) 0.9265(2) 0.38375(11) 0.0532(7) Uani 1 1 d . . . . .
H41A H 0.185937 0.972542 0.374712 0.064 Uiso 1 1 calc R U . . .
H41B H 0.228738 0.936588 0.367900 0.064 Uiso 1 1 calc R U . . .
C42 C 0.21880(10) 0.9269(2) 0.44056(12) 0.0581(8) Uani 1 1 d . . . . .
H42A H 0.244316 0.895668 0.448722 0.070 Uiso 1 1 calc R U . . .
H42B H 0.224509 0.983873 0.451718 0.070 Uiso 1 1 calc R U . . .
C43 C 0.18799(9) 0.8904(2) 0.46930(10) 0.0549(7) Uani 1 1 d . . . . .
H43A H 0.166479 0.931259 0.470413 0.066 Uiso 1 1 calc R U . . .
H43B H 0.201573 0.880207 0.503906 0.066 Uiso 1 1 calc R U . . .
C44 C 0.16818(7) 0.81038(19) 0.44784(9) 0.0444(6) Uani 1 1 d . . . . .
H44 H 0.146727 0.795299 0.467276 0.053 Uiso 1 1 calc R U . . .
C45 C 0.19825(8) 0.7388(2) 0.45087(10) 0.0481(6) Uani 1 1 d . . . . .
H45A H 0.212794 0.734526 0.485540 0.058 Uiso 1 1 calc R U . . .
H45B H 0.182661 0.687665 0.443156 0.058 Uiso 1 1 calc R U . . .
C46 C 0.22963(8) 0.7440(2) 0.41657(11) 0.0510(7) Uani 1 1 d . . . . .
H46A H 0.251611 0.781078 0.431834 0.061 Uiso 1 1 calc R U . . .
H46B H 0.241542 0.689199 0.414168 0.061 Uiso 1 1 calc R U . . .
C47 C 0.21286(8) 0.7746(2) 0.36405(10) 0.0474(6) Uani 1 1 d . . . . .
H47A H 0.235778 0.790108 0.347728 0.057 Uiso 1 1 calc R U . . .
H47B H 0.198375 0.729053 0.344755 0.057 Uiso 1 1 calc R U . . .
O2 O 0.12183(15) 0.9066(3) 0.3818(2) 0.0396(9) Uani 0.790(6) 1 d D U P C 1
C48 C 0.09030(12) 0.9290(3) 0.40173(15) 0.0426(9) Uani 0.790(6) 1 d D U P C 1
C49 C 0.07057(11) 0.8802(3) 0.43219(17) 0.0464(9) Uani 0.790(6) 1 d D U P C 1
H49 H 0.079883 0.826402 0.440590 0.056 Uiso 0.790(6) 1 calc R U P C 1
C50 C 0.03716(13) 0.9111(4) 0.45016(16) 0.0581(10) Uani 0.790(6) 1 d D U P C 1
H50 H 0.024147 0.877487 0.470846 0.070 Uiso 0.790(6) 1 calc R U P C 1
C51 C 0.02276(16) 0.9874(4) 0.43905(19) 0.0661(13) Uani 0.790(6) 1 d D U P C 1
H51 H -0.000104 1.006779 0.451554 0.079 Uiso 0.790(6) 1 calc R U P C 1
C52 C 0.04239(16) 1.0379(4) 0.40840(19) 0.0714(13) Uani 0.790(6) 1 d D U P C 1
H52 H 0.032692 1.091567 0.400327 0.086 Uiso 0.790(6) 1 calc R U P C 1
C53 C 0.07532(15) 1.0092(3) 0.39046(16) 0.0580(10) Uani 0.790(6) 1 d D U P C 1
H53 H 0.088340 1.043541 0.370160 0.070 Uiso 0.790(6) 1 calc R U P C 1
O2B O 0.1159(6) 0.8919(13) 0.3898(8) 0.042(3) Uani 0.210(6) 1 d D U P C 2
C48B C 0.0845(5) 0.9008(11) 0.4130(6) 0.045(2) Uani 0.210(6) 1 d D U P C 2
C49B C 0.0729(4) 0.8427(11) 0.4451(6) 0.049(2) Uani 0.210(6) 1 d D U P C 2
H49B H 0.087359 0.793009 0.452363 0.058 Uiso 0.210(6) 1 calc R U P C 2
C50B C 0.0385(4) 0.8613(11) 0.4664(6) 0.057(3) Uani 0.210(6) 1 d D U P C 2
H50B H 0.029454 0.823053 0.488244 0.068 Uiso 0.210(6) 1 calc R U P C 2
C51B C 0.0180(5) 0.9332(12) 0.4562(6) 0.064(3) Uani 0.210(6) 1 d D U P C 2
H51B H -0.004690 0.944145 0.471527 0.077 Uiso 0.210(6) 1 calc R U P C 2
C52B C 0.0297(6) 0.9925(15) 0.4230(7) 0.063(2) Uani 0.210(6) 1 d D U P C 2
H52B H 0.015279 1.042234 0.416068 0.076 Uiso 0.210(6) 1 calc R U P C 2
C53B C 0.0626(5) 0.9747(11) 0.4017(6) 0.058(2) Uani 0.210(6) 1 d D U P C 2
H53B H 0.070932 1.012317 0.378978 0.070 Uiso 0.210(6) 1 calc R U P C 2
C54 C 0.30579(11) 0.65026(18) 0.27243(13) 0.0570(8) Uani 1 1 d . . . . .
H54A H 0.290935 0.690862 0.249312 0.068 Uiso 1 1 calc R U . . .
H54B H 0.331223 0.636499 0.260797 0.068 Uiso 1 1 calc R U . . .
C55 C 0.31491(11) 0.6848(2) 0.32344(13) 0.0611(8) Uani 1 1 d . . . . .
H55A H 0.328211 0.738649 0.322716 0.073 Uiso 1 1 calc R U . . .
H55B H 0.289532 0.692656 0.336470 0.073 Uiso 1 1 calc R U . . .
C56 C 0.34653(11) 0.65507(18) 0.40493(12) 0.0548(7) Uani 1 1 d . . . . .
H56A H 0.320831 0.650347 0.417638 0.066 Uiso 1 1 calc R U . . .
H56B H 0.355361 0.712811 0.407971 0.066 Uiso 1 1 calc R U . . .
C57 C 0.37780(10) 0.60199(18) 0.43472(11) 0.0535(7) Uani 1 1 d . . . . .
H57A H 0.403175 0.605058 0.421183 0.064 Uiso 1 1 calc R U . . .
H57B H 0.383440 0.621221 0.469564 0.064 Uiso 1 1 calc R U . . .
C58 C 0.39269(12) 0.4683(2) 0.46195(12) 0.0619(8) Uani 1 1 d . . . . .
H58A H 0.396876 0.484830 0.497304 0.074 Uiso 1 1 calc R U . . .
H58B H 0.418895 0.471722 0.450344 0.074 Uiso 1 1 calc R U . . .
C59 C 0.37640(16) 0.3821(2) 0.45609(14) 0.0766(11) Uani 1 1 d . . . . .
H59A H 0.395341 0.344032 0.476515 0.092 Uiso 1 1 calc R U . . .
H59B H 0.350037 0.378981 0.467333 0.092 Uiso 1 1 calc R U . . .
C60 C 0.3645(2) 0.2755(2) 0.39626(19) 0.1018(18) Uani 1 1 d . . . . .
H60A H 0.342981 0.256701 0.414068 0.122 Uiso 1 1 calc R U . . .
H60B H 0.389335 0.244075 0.408870 0.122 Uiso 1 1 calc R U . . .
C61 C 0.35186(17) 0.2608(2) 0.34165(19) 0.0887(14) Uani 1 1 d . . . . .
H61A H 0.372679 0.282005 0.323488 0.106 Uiso 1 1 calc R U . . .
H61B H 0.348605 0.201555 0.334983 0.106 Uiso 1 1 calc R U . . .
C62 C 0.29623(13) 0.2780(2) 0.27756(15) 0.0731(11) Uani 1 1 d . . . . .
H62A H 0.287000 0.220552 0.277797 0.088 Uiso 1 1 calc R U . . .
H62B H 0.315696 0.282213 0.254434 0.088 Uiso 1 1 calc R U . . .
C63 C 0.26042(12) 0.3339(3) 0.26064(15) 0.0718(11) Uani 1 1 d . . . . .
H63A H 0.245278 0.315578 0.228142 0.086 Uiso 1 1 calc R U . . .
H63B H 0.241930 0.333114 0.285066 0.086 Uiso 1 1 calc R U . . .
C64 C 0.24653(11) 0.4685(3) 0.23197(14) 0.0735(10) Uani 1 1 d . . . . .
H64A H 0.225024 0.477706 0.251834 0.088 Uiso 1 1 calc R U . . .
H64B H 0.233975 0.446572 0.199147 0.088 Uiso 1 1 calc R U . . .
C65 C 0.26790(11) 0.5469(2) 0.22575(13) 0.0653(9) Uani 1 1 d . . . . .
H65A H 0.290765 0.536772 0.208198 0.078 Uiso 1 1 calc R U . . .
H65B H 0.249134 0.585819 0.205856 0.078 Uiso 1 1 calc R U . . .
O9 O 0.24596(19) 0.4763(6) 0.3798(3) 0.113(2) Uani 0.703(7) 1 d D U P D 1
C66 C 0.2080(3) 0.5167(8) 0.3570(4) 0.123(2) Uani 0.703(7) 1 d D U P D 1
H66A H 0.196945 0.492245 0.324345 0.148 Uiso 0.703(7) 1 calc R U P D 1
H66B H 0.212179 0.575944 0.352656 0.148 Uiso 0.703(7) 1 calc R U P D 1
C67 C 0.1800(3) 0.5012(8) 0.3946(5) 0.125(2) Uani 0.703(7) 1 d D U P D 1
H67A H 0.160621 0.546366 0.395830 0.151 Uiso 0.703(7) 1 calc R U P D 1
H67B H 0.165353 0.448582 0.388850 0.151 Uiso 0.703(7) 1 calc R U P D 1
C68 C 0.2123(3) 0.4992(7) 0.4383(4) 0.122(2) Uani 0.703(7) 1 d D U P D 1
H68A H 0.217540 0.555617 0.450755 0.146 Uiso 0.703(7) 1 calc R U P D 1
H68B H 0.202804 0.467232 0.464800 0.146 Uiso 0.703(7) 1 calc R U P D 1
C69 C 0.2459(3) 0.4677(7) 0.4300(3) 0.121(2) Uani 0.703(7) 1 d D U P D 1
H69A H 0.247605 0.409199 0.439407 0.146 Uiso 0.703(7) 1 calc R U P D 1
H69B H 0.269306 0.496602 0.449542 0.146 Uiso 0.703(7) 1 calc R U P D 1
O9B O 0.2358(6) 0.4644(16) 0.3688(8) 0.121(3) Uani 0.297(7) 1 d D U P D 2
C66B C 0.1946(8) 0.5059(18) 0.3687(8) 0.123(3) Uani 0.297(7) 1 d D U P D 2
H66C H 0.195965 0.565104 0.361809 0.148 Uiso 0.297(7) 1 calc R U P D 2
H66D H 0.173261 0.480750 0.343717 0.148 Uiso 0.297(7) 1 calc R U P D 2
C67B C 0.1871(8) 0.4906(17) 0.4212(10) 0.115(3) Uani 0.297(7) 1 d D U P D 2
H67C H 0.193105 0.539609 0.442419 0.137 Uiso 0.297(7) 1 calc R U P D 2
H67D H 0.158989 0.472837 0.421307 0.137 Uiso 0.297(7) 1 calc R U P D 2
C68B C 0.2164(7) 0.4238(16) 0.4372(7) 0.125(3) Uani 0.297(7) 1 d D U P D 2
H68C H 0.234768 0.441227 0.467761 0.150 Uiso 0.297(7) 1 calc R U P D 2
H68D H 0.201396 0.375307 0.445609 0.150 Uiso 0.297(7) 1 calc R U P D 2
C69B C 0.2382(7) 0.4026(15) 0.4042(8) 0.124(3) Uani 0.297(7) 1 d D U P D 2
H69C H 0.227907 0.350747 0.388065 0.149 Uiso 0.297(7) 1 calc R U P D 2
H69D H 0.266595 0.394353 0.420343 0.149 Uiso 0.297(7) 1 calc R U P D 2
O10 O 0.1733(6) 0.1626(9) 0.4203(9) 0.254(5) Uani 0.605(10) 1 d D U P E 1
C70 C 0.1895(7) 0.1631(13) 0.3721(8) 0.240(5) Uani 0.605(10) 1 d D U P E 1
H70A H 0.194304 0.106477 0.361908 0.288 Uiso 0.605(10) 1 calc R U P E 1
H70B H 0.169678 0.188928 0.345549 0.288 Uiso 0.605(10) 1 calc R U P E 1
C71 C 0.2284(7) 0.2104(13) 0.3799(8) 0.243(5) Uani 0.605(10) 1 d D U P E 1
H71A H 0.224914 0.267238 0.367482 0.292 Uiso 0.605(10) 1 calc R U P E 1
H71B H 0.249940 0.182732 0.365701 0.292 Uiso 0.605(10) 1 calc R U P E 1
C72 C 0.2349(6) 0.2050(14) 0.4373(8) 0.251(5) Uani 0.605(10) 1 d D U P E 1
H72A H 0.254187 0.159940 0.447739 0.302 Uiso 0.605(10) 1 calc R U P E 1
H72B H 0.248176 0.256205 0.450798 0.302 Uiso 0.605(10) 1 calc R U P E 1
C73 C 0.2035(8) 0.1934(16) 0.4582(8) 0.254(5) Uani 0.605(10) 1 d D U P E 1
H73A H 0.194689 0.245463 0.471356 0.305 Uiso 0.605(10) 1 calc R U P E 1
H73B H 0.209648 0.153782 0.485787 0.305 Uiso 0.605(10) 1 calc R U P E 1
O10B O 0.1741(9) 0.2315(13) 0.4428(11) 0.257(5) Uani 0.395(10) 1 d D U P E 3
C70B C 0.1859(16) 0.1452(14) 0.429(2) 0.252(5) Uani 0.395(10) 1 d D U P E 3
H70C H 0.201488 0.117212 0.458572 0.302 Uiso 0.395(10) 1 calc R U P E 3
H70D H 0.161652 0.112388 0.416285 0.302 Uiso 0.395(10) 1 calc R U P E 3
C71B C 0.2118(14) 0.1575(17) 0.3894(17) 0.243(5) Uani 0.395(10) 1 d D U P E 3
H71C H 0.236254 0.122707 0.395261 0.292 Uiso 0.395(10) 1 calc R U P E 3
H71D H 0.196363 0.146747 0.355696 0.292 Uiso 0.395(10) 1 calc R U P E 3
C72B C 0.2221(12) 0.2467(16) 0.3970(16) 0.245(5) Uani 0.395(10) 1 d D U P E 3
H72C H 0.251556 0.252105 0.408529 0.294 Uiso 0.395(10) 1 calc R U P E 3
H72D H 0.215221 0.275311 0.364726 0.294 Uiso 0.395(10) 1 calc R U P E 3
C73B C 0.2033(11) 0.2818(14) 0.4289(14) 0.249(6) Uani 0.395(10) 1 d D U P E 3
H73C H 0.190389 0.332612 0.414160 0.299 Uiso 0.395(10) 1 calc R U P E 3
H73D H 0.223091 0.297019 0.458732 0.299 Uiso 0.395(10) 1 calc R U P E 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1485(18) 2 ?
Fe1 N1 2.1486(18) . ?
Fe1 N4 2.2451(17) 2 ?
Fe1 N4 2.2451(17) . ?
Fe1 N2 2.2458(19) . ?
Fe1 N2 2.2459(19) 2 ?
K1 O9 2.627(6) . ?
K1 O5 2.725(2) . ?
K1 O8 2.783(2) . ?
K1 O4 2.787(2) . ?
K1 O7 2.803(2) . ?
K1 O3 2.822(2) . ?
K1 O9B 2.828(19) . ?
K1 O6 2.850(3) . ?
K1 C69B 3.41(2) . ?
K1 C56 3.500(3) . ?
K1 C69 3.503(9) . ?
K1 C36 3.527(3) 4_545 ?
O3 C54 1.403(4) . ?
O3 C65 1.414(4) . ?
O4 C55 1.411(4) . ?
O4 C56 1.415(4) . ?
O5 C57 1.411(4) . ?
O5 C58 1.422(4) . ?
O6 C60 1.418(4) . ?
O6 C59 1.423(5) . ?
O7 C61 1.408(6) . ?
O7 C62 1.411(5) . ?
O8 C63 1.397(4) . ?
O8 C64 1.419(5) . ?
N1 C1 1.344(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.345(3) . ?
N2 N3 1.355(3) . ?
N3 C8 1.342(13) . ?
N3 C8B 1.43(2) . ?
N3 C13 1.468(3) . ?
N4 C30 1.338(3) . ?
N4 N5 1.349(3) . ?
N5 C32 1.370(3) . ?
N5 C37 1.466(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.462(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C30 1.460(3) . ?
C6 C7 1.338(17) . ?
C6 C7B 1.46(2) . ?
C7 C8 1.379(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.532(8) . ?
C9 C11 1.521(11) . ?
C9 C12 1.526(11) . ?
C9 C10 1.572(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7B C8B 1.380(12) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.532(11) . ?
C9B C11B 1.516(14) . ?
C9B C12B 1.519(14) . ?
C9B C10B 1.562(12) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.539(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 B1 1.643(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
B1 O1 1.525(14) . ?
B1 O1B 1.60(3) . ?
B1 C16 1.639(4) . ?
B1 C20 1.642(4) . ?
C16 C23 1.543(3) . ?
C16 C17 1.548(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.538(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.537(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O1 C24 1.318(7) . ?
C24 C29 1.408(7) . ?
C24 C25 1.415(8) . ?
C25 C26 1.360(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1B C24B 1.311(14) . ?
C24B C29B 1.405(14) . ?
C24B C25B 1.415(15) . ?
C25B C26B 1.316(14) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.390(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.397(16) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.392(14) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30 C31 1.393(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.521(3) . ?
C33 C35 1.516(4) . ?
C33 C36 1.530(4) . ?
C33 C34 1.548(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.517(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.536(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 B2 1.640(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
B2 O2B 1.506(19) . ?
B2 O2 1.570(5) . ?
B2 C40 1.630(4) . ?
B2 C44 1.637(3) . ?
C40 C47 1.527(4) . ?
C40 C41 1.541(4) . ?
C40 H40 1.0000 . ?
C41 C42 1.542(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.538(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.541(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.533(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O2 C48 1.327(5) . ?
C48 C49 1.402(6) . ?
C48 C53 1.421(6) . ?
C49 C50 1.398(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.354(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.421(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
O2B C48B 1.333(15) . ?
C48B C49B 1.397(17) . ?
C48B C53B 1.423(16) . ?
C49B C50B 1.419(14) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.369(18) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.43(2) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.371(17) . ?
C52B H52B 0.9500 . ?
C53B H53B 0.9500 . ?
C54 C55 1.487(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.491(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.513(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.495(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O9 C69 1.382(10) . ?
O9 C66 1.474(10) . ?
C66 C67 1.534(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.468(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.301(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O9B C69B 1.392(17) . ?
O9B C66B 1.543(17) . ?
C66B C67B 1.523(18) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B C68B 1.485(18) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B C69B 1.306(18) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
O10 C73 1.409(18) . ?
O10 C70 1.513(16) . ?
C70 C71 1.502(19) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.549(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.303(18) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
O10B C73B 1.385(18) . ?
O10B C70B 1.531(18) . ?
C70B C71B 1.52(2) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B C72B 1.506(19) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B C73B 1.299(19) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 178.41(9) 2 . ?
N1 Fe1 N4 73.18(6) 2 2 ?
N1 Fe1 N4 108.06(6) . 2 ?
N1 Fe1 N4 108.06(7) 2 . ?
N1 Fe1 N4 73.18(6) . . ?
N4 Fe1 N4 83.85(9) 2 . ?
N1 Fe1 N2 105.36(7) 2 . ?
N1 Fe1 N2 73.41(7) . . ?
N4 Fe1 N2 105.40(7) 2 . ?
N4 Fe1 N2 146.57(6) . . ?
N1 Fe1 N2 73.42(7) 2 2 ?
N1 Fe1 N2 105.36(7) . 2 ?
N4 Fe1 N2 146.57(6) 2 2 ?
N4 Fe1 N2 105.39(7) . 2 ?
N2 Fe1 N2 84.66(10) . 2 ?
O9 K1 O5 98.14(18) . . ?
O9 K1 O8 89.84(19) . . ?
O5 K1 O8 172.01(7) . . ?
O9 K1 O4 102.3(2) . . ?
O5 K1 O4 61.31(6) . . ?
O8 K1 O4 117.39(7) . . ?
O9 K1 O7 98.7(2) . . ?
O5 K1 O7 118.15(8) . . ?
O8 K1 O7 59.83(8) . . ?
O4 K1 O7 158.92(8) . . ?
O9 K1 O3 86.94(18) . . ?
O5 K1 O3 121.09(7) . . ?
O8 K1 O3 59.39(7) . . ?
O4 K1 O3 60.29(6) . . ?
O7 K1 O3 118.88(8) . . ?
O5 K1 O9B 106.6(5) . . ?
O8 K1 O9B 81.3(5) . . ?
O4 K1 O9B 107.4(5) . . ?
O7 K1 O9B 93.1(5) . . ?
O3 K1 O9B 83.9(4) . . ?
O9 K1 O6 113.44(18) . . ?
O5 K1 O6 59.36(7) . . ?
O8 K1 O6 117.03(8) . . ?
O4 K1 O6 113.27(7) . . ?
O7 K1 O6 59.30(8) . . ?
O3 K1 O6 159.60(8) . . ?
O9B K1 O6 116.1(4) . . ?
O5 K1 C69B 96.3(4) . . ?
O8 K1 C69B 91.0(4) . . ?
O4 K1 C69B 121.5(4) . . ?
O7 K1 C69B 79.4(4) . . ?
O3 K1 C69B 107.2(3) . . ?
O9B K1 C69B 23.5(4) . . ?
O6 K1 C69B 92.7(3) . . ?
O9 K1 C56 91.6(2) . . ?
O5 K1 C56 42.56(7) . . ?
O8 K1 C56 138.08(8) . . ?
O4 K1 C56 22.57(7) . . ?
O7 K1 C56 159.77(9) . . ?
O3 K1 C56 78.85(7) . . ?
O9B K1 C56 98.8(5) . . ?
O6 K1 C56 100.62(8) . . ?
C69B K1 C56 105.7(4) . . ?
O9 K1 C69 20.3(2) . . ?
O5 K1 C69 80.05(17) . . ?
O8 K1 C69 107.77(18) . . ?
O4 K1 C69 101.3(2) . . ?
O7 K1 C69 99.2(2) . . ?
O3 K1 C69 104.13(17) . . ?
O6 K1 C69 96.07(18) . . ?
C56 K1 C69 84.5(2) . . ?
O9 K1 C36 154.70(17) . 4_545 ?
O5 K1 C36 106.44(7) . 4_545 ?
O8 K1 C36 65.66(7) . 4_545 ?
O4 K1 C36 84.81(7) . 4_545 ?
O7 K1 C36 75.11(8) . 4_545 ?
O3 K1 C36 75.43(7) . 4_545 ?
O9B K1 C36 146.6(5) . 4_545 ?
O6 K1 C36 84.88(8) . 4_545 ?
C69B K1 C36 151.7(4) . 4_545 ?
C56 K1 C36 102.42(8) . 4_545 ?
C69 K1 C36 172.79(19) . 4_545 ?
C54 O3 C65 113.4(3) . . ?
C54 O3 K1 113.19(18) . . ?
C65 O3 K1 116.8(2) . . ?
C55 O4 C56 112.2(2) . . ?
C55 O4 K1 114.46(19) . . ?
C56 O4 K1 108.35(17) . . ?
C57 O5 C58 111.2(2) . . ?
C57 O5 K1 117.94(16) . . ?
C58 O5 K1 122.14(17) . . ?
C60 O6 C59 113.6(3) . . ?
C60 O6 K1 115.9(3) . . ?
C59 O6 K1 108.8(2) . . ?
C61 O7 C62 112.6(3) . . ?
C61 O7 K1 115.0(2) . . ?
C62 O7 K1 117.2(2) . . ?
C63 O8 C64 113.7(3) . . ?
C63 O8 K1 110.9(2) . . ?
C64 O8 K1 113.5(2) . . ?
C1 N1 C5 119.25(18) . . ?
C1 N1 Fe1 120.26(14) . . ?
C5 N1 Fe1 120.46(14) . . ?
C6 N2 N3 105.53(19) . . ?
C6 N2 Fe1 113.85(14) . . ?
N3 N2 Fe1 137.54(15) . . ?
C8 N3 N2 112.3(5) . . ?
N2 N3 C8B 109.0(7) . . ?
C8 N3 C13 129.1(5) . . ?
N2 N3 C13 118.12(19) . . ?
C8B N3 C13 132.7(7) . . ?
C30 N4 N5 105.99(17) . . ?
C30 N4 Fe1 114.27(13) . . ?
N5 N4 Fe1 136.51(13) . . ?
N4 N5 C32 111.36(18) . . ?
N4 N5 C37 117.60(17) . . ?
C32 N5 C37 130.86(19) . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 C6 113.27(19) . . ?
C2 C1 C6 124.9(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C30 113.02(18) . . ?
C4 C5 C30 125.2(2) . . ?
C7 C6 N2 108.6(6) . . ?
N2 C6 C7B 113.9(8) . . ?
C7 C6 C1 133.6(6) . . ?
N2 C6 C1 117.9(2) . . ?
C7B C6 C1 127.5(8) . . ?
C6 C7 C8 110.1(11) . . ?
C6 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
N3 C8 C7 103.4(9) . . ?
N3 C8 C9 127.1(9) . . ?
C7 C8 C9 129.5(10) . . ?
C11 C9 C12 111.9(7) . . ?
C11 C9 C8 110.7(7) . . ?
C12 C9 C8 109.8(8) . . ?
C11 C9 C10 108.7(8) . . ?
C12 C9 C10 108.5(8) . . ?
C8 C9 C10 107.1(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8B C7B C6 100.7(14) . . ?
C8B C7B H7B 129.6 . . ?
C6 C7B H7B 129.6 . . ?
C7B C8B N3 110.2(12) . . ?
C7B C8B C9B 128.8(14) . . ?
N3 C8B C9B 120.9(13) . . ?
C11B C9B C12B 109.5(11) . . ?
C11B C9B C8B 111.4(11) . . ?
C12B C9B C8B 113.7(11) . . ?
C11B C9B C10B 108.5(11) . . ?
C12B C9B C10B 108.9(12) . . ?
C8B C9B C10B 104.5(10) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3 C13 C14 113.4(2) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 111.3(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 B1 116.4(2) . . ?
C14 C15 H15A 108.2 . . ?
B1 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
B1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
O1 B1 C16 109.1(9) . . ?
O1B B1 C16 111.4(18) . . ?
O1 B1 C20 104.4(6) . . ?
O1B B1 C20 106.6(12) . . ?
C16 B1 C20 103.8(2) . . ?
O1 B1 C15 112.2(9) . . ?
O1B B1 C15 108.2(19) . . ?
C16 B1 C15 114.6(2) . . ?
C20 B1 C15 112.1(2) . . ?
C23 C16 C17 112.9(2) . . ?
C23 C16 B1 109.7(2) . . ?
C17 C16 B1 109.8(2) . . ?
C23 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
B1 C16 H16 108.1 . . ?
C18 C17 C16 115.1(2) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 114.8(2) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 115.7(2) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 113.1(2) . . ?
C19 C20 B1 110.7(2) . . ?
C21 C20 B1 109.3(2) . . ?
C19 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
B1 C20 H20 107.9 . . ?
C22 C21 C20 115.3(2) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 114.7(2) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C16 115.5(2) . . ?
C22 C23 H23A 108.4 . . ?
C16 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C16 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 O1 B1 125.3(12) . . ?
O1 C24 C29 126.2(9) . . ?
O1 C24 C25 116.8(8) . . ?
C29 C24 C25 117.0(7) . . ?
C26 C25 C24 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C24 122.6(7) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
C24B O1B B1 130(3) . . ?
O1B C24B C29B 127.1(18) . . ?
O1B C24B C25B 114.1(18) . . ?
C29B C24B C25B 118.3(15) . . ?
C26B C25B C24B 120.2(14) . . ?
C26B C25B H25B 119.9 . . ?
C24B C25B H25B 119.9 . . ?
C25B C26B C27B 122.3(13) . . ?
C25B C26B H26B 118.8 . . ?
C27B C26B H26B 118.8 . . ?
C26B C27B C28B 119.8(13) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C29B C28B C27B 117.7(16) . . ?
C29B C28B H28B 121.2 . . ?
C27B C28B H28B 121.2 . . ?
C28B C29B C24B 120.8(16) . . ?
C28B C29B H29B 119.6 . . ?
C24B C29B H29B 119.6 . . ?
N4 C30 C31 110.7(2) . . ?
N4 C30 C5 117.77(18) . . ?
C31 C30 C5 131.4(2) . . ?
C32 C31 C30 105.8(2) . . ?
C32 C31 H31 127.1 . . ?
C30 C31 H31 127.1 . . ?
N5 C32 C31 106.1(2) . . ?
N5 C32 C33 125.5(2) . . ?
C31 C32 C33 128.4(2) . . ?
C35 C33 C32 111.0(2) . . ?
C35 C33 C36 110.9(2) . . ?
C32 C33 C36 111.7(2) . . ?
C35 C33 C34 108.0(2) . . ?
C32 C33 C34 107.5(2) . . ?
C36 C33 C34 107.4(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 K1 109.57(18) . 4 ?
C33 C36 H36A 109.5 . . ?
K1 C36 H36A 46.1 4 . ?
C33 C36 H36B 109.5 . . ?
K1 C36 H36B 139.5 4 . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
K1 C36 H36C 66.2 4 . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 112.02(18) . . ?
N5 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 111.34(19) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 B2 116.4(2) . . ?
C38 C39 H39A 108.2 . . ?
B2 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
B2 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
O2B B2 C40 115.1(7) . . ?
O2 B2 C40 100.3(2) . . ?
O2B B2 C44 107.3(9) . . ?
O2 B2 C44 113.4(3) . . ?
C40 B2 C44 103.82(19) . . ?
O2B B2 C39 103.7(9) . . ?
O2 B2 C39 111.5(3) . . ?
C40 B2 C39 113.8(2) . . ?
C44 B2 C39 113.1(2) . . ?
C47 C40 C41 113.8(2) . . ?
C47 C40 B2 110.2(2) . . ?
C41 C40 B2 110.0(2) . . ?
C47 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
B2 C40 H40 107.5 . . ?
C40 C41 C42 115.3(2) . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 113.9(2) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 115.1(3) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 113.0(2) . . ?
C43 C44 B2 109.4(2) . . ?
C45 C44 B2 109.7(2) . . ?
C43 C44 H44 108.2 . . ?
C45 C44 H44 108.2 . . ?
B2 C44 H44 108.2 . . ?
C46 C45 C44 116.1(2) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C47 C46 C45 114.4(2) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C40 C47 C46 114.4(2) . . ?
C40 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C40 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 O2 B2 128.2(4) . . ?
O2 C48 C49 125.7(4) . . ?
O2 C48 C53 116.4(4) . . ?
C49 C48 C53 117.9(4) . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 122.2(5) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 118.9(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 121.1(5) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C48B O2B B2 132.7(15) . . ?
O2B C48B C49B 124.0(13) . . ?
O2B C48B C53B 114.3(16) . . ?
C49B C48B C53B 121.7(14) . . ?
C48B C49B C50B 116.9(15) . . ?
C48B C49B H49B 121.6 . . ?
C50B C49B H49B 121.6 . . ?
C51B C50B C49B 121.2(16) . . ?
C51B C50B H50B 119.4 . . ?
C49B C50B H50B 119.4 . . ?
C50B C51B C52B 121.9(15) . . ?
C50B C51B H51B 119.1 . . ?
C52B C51B H51B 119.1 . . ?
C53B C52B C51B 117.4(17) . . ?
C53B C52B H52B 121.3 . . ?
C51B C52B H52B 121.3 . . ?
C52B C53B C48B 120.9(17) . . ?
C52B C53B H53B 119.6 . . ?
C48B C53B H53B 119.6 . . ?
O3 C54 C55 108.6(3) . . ?
O3 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O3 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O4 C55 C54 109.3(2) . . ?
O4 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
O4 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O4 C56 C57 109.5(2) . . ?
O4 C56 K1 49.08(13) . . ?
C57 C56 K1 81.98(16) . . ?
O4 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
K1 C56 H56A 82.8 . . ?
O4 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
K1 C56 H56B 158.8 . . ?
H56A C56 H56B 108.2 . . ?
O5 C57 C56 109.6(3) . . ?
O5 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
O5 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O5 C58 C59 107.7(3) . . ?
O5 C58 H58A 110.2 . . ?
C59 C58 H58A 110.2 . . ?
O5 C58 H58B 110.2 . . ?
C59 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
O6 C59 C58 108.4(3) . . ?
O6 C59 H59A 110.0 . . ?
C58 C59 H59A 110.0 . . ?
O6 C59 H59B 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O6 C60 C61 109.6(3) . . ?
O6 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
O6 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O7 C61 C60 108.2(4) . . ?
O7 C61 H61A 110.1 . . ?
C60 C61 H61A 110.1 . . ?
O7 C61 H61B 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
O7 C62 C63 108.6(3) . . ?
O7 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
O7 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
O8 C63 C62 107.4(3) . . ?
O8 C63 K1 47.44(15) . . ?
C62 C63 K1 82.95(18) . . ?
O8 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
K1 C63 H63A 157.6 . . ?
O8 C63 H63B 110.2 . . ?
C62 C63 H63B 110.2 . . ?
K1 C63 H63B 82.2 . . ?
H63A C63 H63B 108.5 . . ?
O8 C64 C65 107.7(3) . . ?
O8 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
O8 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O3 C65 C64 108.3(3) . . ?
O3 C65 H65A 110.0 . . ?
C64 C65 H65A 110.0 . . ?
O3 C65 H65B 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
C69 O9 C66 108.3(8) . . ?
C69 O9 K1 118.4(5) . . ?
C66 O9 K1 129.6(6) . . ?
O9 C66 C67 103.4(7) . . ?
O9 C66 H66A 111.1 . . ?
C67 C66 H66A 111.1 . . ?
O9 C66 H66B 111.1 . . ?
C67 C66 H66B 111.1 . . ?
H66A C66 H66B 109.0 . . ?
C68 C67 C66 95.5(8) . . ?
C68 C67 H67A 112.6 . . ?
C66 C67 H67A 112.6 . . ?
C68 C67 H67B 112.6 . . ?
C66 C67 H67B 112.6 . . ?
H67A C67 H67B 110.1 . . ?
C69 C68 C67 114.1(9) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 O9 106.7(8) . . ?
C68 C69 K1 144.0(7) . . ?
O9 C69 K1 41.3(4) . . ?
C68 C69 H69A 110.4 . . ?
O9 C69 H69A 110.4 . . ?
K1 C69 H69A 99.0 . . ?
C68 C69 H69B 110.4 . . ?
O9 C69 H69B 110.4 . . ?
K1 C69 H69B 77.7 . . ?
H69A C69 H69B 108.6 . . ?
C69B O9B C66B 105.2(14) . . ?
C69B O9B K1 102.4(12) . . ?
C66B O9B K1 150.4(16) . . ?
C67B C66B O9B 103.0(13) . . ?
C67B C66B H66C 111.2 . . ?
O9B C66B H66C 111.2 . . ?
C67B C66B H66D 111.2 . . ?
O9B C66B H66D 111.2 . . ?
H66C C66B H66D 109.1 . . ?
C68B C67B C66B 100.7(13) . . ?
C68B C67B H67C 111.6 . . ?
C66B C67B H67C 111.6 . . ?
C68B C67B H67D 111.6 . . ?
C66B C67B H67D 111.6 . . ?
H67C C67B H67D 109.4 . . ?
C69B C68B C67B 114.6(15) . . ?
C69B C68B H68C 108.6 . . ?
C67B C68B H68C 108.6 . . ?
C69B C68B H68D 108.6 . . ?
C67B C68B H68D 108.6 . . ?
H68C C68B H68D 107.6 . . ?
C68B C69B O9B 108.5(16) . . ?
C68B C69B K1 142(2) . . ?
O9B C69B K1 54.1(10) . . ?
C68B C69B H69C 110.0 . . ?
O9B C69B H69C 110.0 . . ?
K1 C69B H69C 107.8 . . ?
C68B C69B H69D 110.0 . . ?
O9B C69B H69D 110.0 . . ?
K1 C69B H69D 59.4 . . ?
H69C C69B H69D 108.4 . . ?
C73 O10 C70 108.4(15) . . ?
C71 C70 O10 108.5(14) . . ?
C71 C70 H70A 110.0 . . ?
O10 C70 H70A 110.0 . . ?
C71 C70 H70B 110.0 . . ?
O10 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
C70 C71 C72 94.5(13) . . ?
C70 C71 H71A 112.8 . . ?
C72 C71 H71A 112.8 . . ?
C70 C71 H71B 112.8 . . ?
C72 C71 H71B 112.8 . . ?
H71A C71 H71B 110.3 . . ?
C73 C72 C71 118.2(17) . . ?
C73 C72 H72A 107.8 . . ?
C71 C72 H72A 107.8 . . ?
C73 C72 H72B 107.8 . . ?
C71 C72 H72B 107.8 . . ?
H72A C72 H72B 107.1 . . ?
C72 C73 O10 105.3(16) . . ?
C72 C73 H73A 110.7 . . ?
O10 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
O10 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C73B O10B C70B 104.8(17) . . ?
C71B C70B O10B 104.9(16) . . ?
C71B C70B H70C 110.8 . . ?
O10B C70B H70C 110.8 . . ?
C71B C70B H70D 110.8 . . ?
O10B C70B H70D 110.8 . . ?
H70C C70B H70D 108.8 . . ?
C72B C71B C70B 100.1(16) . . ?
C72B C71B H71C 111.8 . . ?
C70B C71B H71C 111.8 . . ?
C72B C71B H71D 111.8 . . ?
C70B C71B H71D 111.8 . . ?
H71C C71B H71D 109.5 . . ?
C73B C72B C71B 113.3(17) . . ?
C73B C72B H72C 108.9 . . ?
C71B C72B H72C 108.9 . . ?
C73B C72B H72D 108.9 . . ?
C71B C72B H72D 108.9 . . ?
H72C C72B H72D 107.7 . . ?
C72B C73B O10B 111.9(18) . . ?
C72B C73B H73C 109.2 . . ?
O10B C73B H73C 109.2 . . ?
C72B C73B H73D 109.2 . . ?
O10B C73B H73D 109.2 . . ?
H73C C73B H73D 107.9 . . ?

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
C6 N2 N3 C8 -4.6(7) . . . . ?
Fe1 N2 N3 C8 -162.3(7) . . . . ?
C6 N2 N3 C8B 7.2(11) . . . . ?
Fe1 N2 N3 C8B -150.6(11) . . . . ?
C6 N2 N3 C13 -176.9(2) . . . . ?
Fe1 N2 N3 C13 25.4(4) . . . . ?
C30 N4 N5 C32 0.4(2) . . . . ?
Fe1 N4 N5 C32 -156.99(17) . . . . ?
C30 N4 N5 C37 -175.31(18) . . . . ?
Fe1 N4 N5 C37 27.3(3) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
Fe1 N1 C1 C2 -177.78(17) . . . . ?
C5 N1 C1 C6 179.37(19) . . . . ?
Fe1 N1 C1 C6 1.1(3) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 -178.8(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C1 N1 C5 C4 -1.1(3) . . . . ?
Fe1 N1 C5 C4 177.20(16) . . . . ?
C1 N1 C5 C30 178.82(18) . . . . ?
Fe1 N1 C5 C30 -2.9(2) . . . . ?
C3 C4 C5 N1 1.2(3) . . . . ?
C3 C4 C5 C30 -178.7(2) . . . . ?
N3 N2 C6 C7 3.3(11) . . . . ?
Fe1 N2 C6 C7 167.0(10) . . . . ?
N3 N2 C6 C7B -5.3(15) . . . . ?
Fe1 N2 C6 C7B 158.4(15) . . . . ?
N3 N2 C6 C1 -176.8(2) . . . . ?
Fe1 N2 C6 C1 -13.0(3) . . . . ?
N1 C1 C6 C7 -171.8(14) . . . . ?
C2 C1 C6 C7 7.0(14) . . . . ?
N1 C1 C6 N2 8.3(3) . . . . ?
C2 C1 C6 N2 -172.9(2) . . . . ?
N1 C1 C6 C7B -161.8(17) . . . . ?
C2 C1 C6 C7B 17.0(17) . . . . ?
N2 C6 C7 C8 -1.1(15) . . . . ?
C1 C6 C7 C8 179.0(6) . . . . ?
N2 N3 C8 C7 3.8(11) . . . . ?
C13 N3 C8 C7 175.1(9) . . . . ?
N2 N3 C8 C9 -177.7(9) . . . . ?
C13 N3 C8 C9 -6.4(16) . . . . ?
C6 C7 C8 N3 -1.6(14) . . . . ?
C6 C7 C8 C9 179.9(14) . . . . ?
N3 C8 C9 C11 62.3(15) . . . . ?
C7 C8 C9 C11 -119.7(14) . . . . ?
N3 C8 C9 C12 -61.8(14) . . . . ?
C7 C8 C9 C12 116.3(14) . . . . ?
N3 C8 C9 C10 -179.4(12) . . . . ?
C7 C8 C9 C10 -1.3(16) . . . . ?
N2 C6 C7B C8B 1(2) . . . . ?
C1 C6 C7B C8B 171.7(10) . . . . ?
C6 C7B C8B N3 3(2) . . . . ?
C6 C7B C8B C9B -173(2) . . . . ?
N2 N3 C8B C7B -6.8(18) . . . . ?
C13 N3 C8B C7B 178.0(14) . . . . ?
N2 N3 C8B C9B 170.1(13) . . . . ?
C13 N3 C8B C9B -5(2) . . . . ?
C7B C8B C9B C11B -120(2) . . . . ?
N3 C8B C9B C11B 63(2) . . . . ?
C7B C8B C9B C12B 115(2) . . . . ?
N3 C8B C9B C12B -61(2) . . . . ?
C7B C8B C9B C10B -3(2) . . . . ?
N3 C8B C9B C10B -179.6(16) . . . . ?
C8 N3 C13 C14 -104.7(9) . . . . ?
N2 N3 C13 C14 66.2(3) . . . . ?
C8B N3 C13 C14 -119.0(14) . . . . ?
N3 C13 C14 C15 179.64(19) . . . . ?
C13 C14 C15 B1 -72.3(3) . . . . ?
C14 C15 B1 O1 57.2(7) . . . . ?
C14 C15 B1 O1B 57.4(15) . . . . ?
C14 C15 B1 C16 -177.8(2) . . . . ?
C14 C15 B1 C20 -59.9(3) . . . . ?
O1 B1 C16 C23 -48.1(7) . . . . ?
O1B B1 C16 C23 -51.7(15) . . . . ?
C20 B1 C16 C23 62.7(3) . . . . ?
C15 B1 C16 C23 -174.8(2) . . . . ?
O1 B1 C16 C17 -172.7(7) . . . . ?
O1B B1 C16 C17 -176.3(15) . . . . ?
C20 B1 C16 C17 -61.9(2) . . . . ?
C15 B1 C16 C17 60.6(3) . . . . ?
C23 C16 C17 C18 -68.2(3) . . . . ?
B1 C16 C17 C18 54.5(3) . . . . ?
C16 C17 C18 C19 -42.3(3) . . . . ?
C17 C18 C19 C20 42.0(3) . . . . ?
C18 C19 C20 C21 69.2(3) . . . . ?
C18 C19 C20 B1 -53.8(3) . . . . ?
O1 B1 C20 C19 176.1(10) . . . . ?
O1B B1 C20 C19 180(2) . . . . ?
C16 B1 C20 C19 61.8(2) . . . . ?
C15 B1 C20 C19 -62.3(3) . . . . ?
O1 B1 C20 C21 50.9(10) . . . . ?
O1B B1 C20 C21 54(2) . . . . ?
C16 B1 C20 C21 -63.4(3) . . . . ?
C15 B1 C20 C21 172.5(2) . . . . ?
C19 C20 C21 C22 -68.3(3) . . . . ?
B1 C20 C21 C22 55.4(3) . . . . ?
C20 C21 C22 C23 -42.9(4) . . . . ?
C21 C22 C23 C16 42.0(3) . . . . ?
C17 C16 C23 C22 68.8(3) . . . . ?
B1 C16 C23 C22 -54.0(3) . . . . ?
C16 B1 O1 C24 -51(2) . . . . ?
C20 B1 O1 C24 -161.5(17) . . . . ?
C15 B1 O1 C24 77(2) . . . . ?
B1 O1 C24 C29 -24(3) . . . . ?
B1 O1 C24 C25 154.4(17) . . . . ?
O1 C24 C25 C26 -179.2(13) . . . . ?
C29 C24 C25 C26 -0.6(18) . . . . ?
C24 C25 C26 C27 0.5(12) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C26 C27 C28 C29 4.1(16) . . . . ?
C27 C28 C29 C24 -4(2) . . . . ?
O1 C24 C29 C28 -179.0(18) . . . . ?
C25 C24 C29 C28 2(2) . . . . ?
C16 B1 O1B C24B -46(5) . . . . ?
C20 B1 O1B C24B -159(4) . . . . ?
C15 B1 O1B C24B 81(5) . . . . ?
B1 O1B C24B C29B -22(7) . . . . ?
B1 O1B C24B C25B 166(4) . . . . ?
O1B C24B C25B C26B 176(3) . . . . ?
C29B C24B C25B C26B 3(5) . . . . ?
C24B C25B C26B C27B -3(3) . . . . ?
C25B C26B C27B C28B 6(3) . . . . ?
C26B C27B C28B C29B -10(4) . . . . ?
C27B C28B C29B C24B 11(6) . . . . ?
O1B C24B C29B C28B -179(4) . . . . ?
C25B C24B C29B C28B -8(6) . . . . ?
N5 N4 C30 C31 -0.1(2) . . . . ?
Fe1 N4 C30 C31 163.02(15) . . . . ?
N5 N4 C30 C5 -176.36(17) . . . . ?
Fe1 N4 C30 C5 -13.2(2) . . . . ?
N1 C5 C30 N4 10.9(3) . . . . ?
C4 C5 C30 N4 -169.2(2) . . . . ?
N1 C5 C30 C31 -164.4(2) . . . . ?
C4 C5 C30 C31 15.5(4) . . . . ?
N4 C30 C31 C32 -0.2(3) . . . . ?
C5 C30 C31 C32 175.3(2) . . . . ?
N4 N5 C32 C31 -0.6(3) . . . . ?
C37 N5 C32 C31 174.5(2) . . . . ?
N4 N5 C32 C33 178.4(2) . . . . ?
C37 N5 C32 C33 -6.6(4) . . . . ?
C30 C31 C32 N5 0.4(3) . . . . ?
C30 C31 C32 C33 -178.4(2) . . . . ?
N5 C32 C33 C35 -64.7(3) . . . . ?
C31 C32 C33 C35 113.9(3) . . . . ?
N5 C32 C33 C36 59.6(3) . . . . ?
C31 C32 C33 C36 -121.7(3) . . . . ?
N5 C32 C33 C34 177.3(2) . . . . ?
C31 C32 C33 C34 -4.0(4) . . . . ?
C35 C33 C36 K1 -137.52(19) . . . 4 ?
C32 C33 C36 K1 98.0(2) . . . 4 ?
C34 C33 C36 K1 -19.6(3) . . . 4 ?
N4 N5 C37 C38 63.4(2) . . . . ?
C32 N5 C37 C38 -111.3(3) . . . . ?
N5 C37 C38 C39 -177.73(18) . . . . ?
C37 C38 C39 B2 -69.1(3) . . . . ?
C38 C39 B2 O2B 73.2(8) . . . . ?
C38 C39 B2 O2 60.0(3) . . . . ?
C38 C39 B2 C40 -52.6(3) . . . . ?
C38 C39 B2 C44 -170.8(2) . . . . ?
O2B B2 C40 C47 -179.0(10) . . . . ?
O2 B2 C40 C47 -178.6(3) . . . . ?
C44 B2 C40 C47 64.0(3) . . . . ?
C39 B2 C40 C47 -59.4(3) . . . . ?
O2B B2 C40 C41 54.7(10) . . . . ?
O2 B2 C40 C41 55.1(3) . . . . ?
C44 B2 C40 C41 -62.3(3) . . . . ?
C39 B2 C40 C41 174.3(2) . . . . ?
C47 C40 C41 C42 -70.0(3) . . . . ?
B2 C40 C41 C42 54.2(3) . . . . ?
C40 C41 C42 C43 -43.0(4) . . . . ?
C41 C42 C43 C44 44.3(4) . . . . ?
C42 C43 C44 C45 66.0(3) . . . . ?
C42 C43 C44 B2 -56.6(3) . . . . ?
O2B B2 C44 C43 -58.9(8) . . . . ?
O2 B2 C44 C43 -44.5(3) . . . . ?
C40 B2 C44 C43 63.4(3) . . . . ?
C39 B2 C44 C43 -172.7(2) . . . . ?
O2B B2 C44 C45 176.5(8) . . . . ?
O2 B2 C44 C45 -169.0(3) . . . . ?
C40 B2 C44 C45 -61.1(3) . . . . ?
C39 B2 C44 C45 62.7(3) . . . . ?
C43 C44 C45 C46 -69.8(3) . . . . ?
B2 C44 C45 C46 52.6(3) . . . . ?
C44 C45 C46 C47 -41.8(4) . . . . ?
C41 C40 C47 C46 67.4(3) . . . . ?
B2 C40 C47 C46 -56.8(3) . . . . ?
C45 C46 C47 C40 43.3(4) . . . . ?
C40 B2 O2 C48 -170.7(5) . . . . ?
C44 B2 O2 C48 -60.6(6) . . . . ?
C39 B2 O2 C48 68.4(6) . . . . ?
B2 O2 C48 C49 -5.1(8) . . . . ?
B2 O2 C48 C53 175.6(4) . . . . ?
O2 C48 C49 C50 -179.0(4) . . . . ?
C53 C48 C49 C50 0.3(5) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C50 C51 C52 -0.4(7) . . . . ?
C50 C51 C52 C53 0.1(7) . . . . ?
C51 C52 C53 C48 0.4(7) . . . . ?
O2 C48 C53 C52 178.8(5) . . . . ?
C49 C48 C53 C52 -0.6(6) . . . . ?
C40 B2 O2B C48B -170.7(19) . . . . ?
C44 B2 O2B C48B -56(2) . . . . ?
C39 B2 O2B C48B 64(2) . . . . ?
B2 O2B C48B C49B -1(3) . . . . ?
B2 O2B C48B C53B -179.4(19) . . . . ?
O2B C48B C49B C50B -179.2(17) . . . . ?
C53B C48B C49B C50B -1(2) . . . . ?
C48B C49B C50B C51B -1(2) . . . . ?
C49B C50B C51B C52B 1(2) . . . . ?
C50B C51B C52B C53B 0(3) . . . . ?
C51B C52B C53B C48B -1(3) . . . . ?
O2B C48B C53B C52B -179.7(19) . . . . ?
C49B C48B C53B C52B 2(3) . . . . ?
C65 O3 C54 C55 173.2(3) . . . . ?
K1 O3 C54 C55 -50.7(3) . . . . ?
C56 O4 C55 C54 -172.8(3) . . . . ?
K1 O4 C55 C54 -48.8(3) . . . . ?
O3 C54 C55 O4 67.3(4) . . . . ?
C55 O4 C56 C57 -172.9(3) . . . . ?
K1 O4 C56 C57 59.8(3) . . . . ?
C55 O4 C56 K1 127.3(3) . . . . ?
C58 O5 C57 C56 -178.8(3) . . . . ?
K1 O5 C57 C56 32.8(3) . . . . ?
O4 C56 C57 O5 -63.4(3) . . . . ?
K1 C56 C57 O5 -22.1(2) . . . . ?
C57 O5 C58 C59 -177.3(3) . . . . ?
K1 O5 C58 C59 -30.4(4) . . . . ?
C60 O6 C59 C58 168.0(4) . . . . ?
K1 O6 C59 C58 -61.3(4) . . . . ?
O5 C58 C59 O6 61.2(4) . . . . ?
C59 O6 C60 C61 168.7(4) . . . . ?
K1 O6 C60 C61 41.5(6) . . . . ?
C62 O7 C61 C60 -167.6(3) . . . . ?
K1 O7 C61 C60 54.7(4) . . . . ?
O6 C60 C61 O7 -63.7(6) . . . . ?
C61 O7 C62 C63 -171.3(3) . . . . ?
K1 O7 C62 C63 -34.6(3) . . . . ?
C64 O8 C63 C62 168.3(3) . . . . ?
K1 O8 C63 C62 -62.4(3) . . . . ?
C64 O8 C63 K1 -129.3(3) . . . . ?
O7 C62 C63 O8 64.9(4) . . . . ?
O7 C62 C63 K1 23.8(2) . . . . ?
C63 O8 C64 C65 -174.1(3) . . . . ?
K1 O8 C64 C65 57.9(3) . . . . ?
C54 O3 C65 C64 175.1(3) . . . . ?
K1 O3 C65 C64 40.6(3) . . . . ?
O8 C64 C65 O3 -65.0(4) . . . . ?
C69 O9 C66 C67 -20.6(12) . . . . ?
K1 O9 C66 C67 -178.0(7) . . . . ?
O9 C66 C67 C68 30.1(11) . . . . ?
C66 C67 C68 C69 -34.6(13) . . . . ?
C67 C68 C69 O9 23.8(15) . . . . ?
C67 C68 C69 K1 47(2) . . . . ?
C66 O9 C69 C68 -0.4(13) . . . . ?
K1 O9 C69 C68 159.9(8) . . . . ?
C66 O9 C69 K1 -160.3(12) . . . . ?
C69B O9B C66B C67B 27(3) . . . . ?
K1 O9B C66B C67B -131(3) . . . . ?
O9B C66B C67B C68B -17(3) . . . . ?
C66B C67B C68B C69B 1(4) . . . . ?
C67B C68B C69B O9B 17(4) . . . . ?
C67B C68B C69B K1 72(4) . . . . ?
C66B O9B C69B C68B -28(3) . . . . ?
K1 O9B C69B C68B 142(2) . . . . ?
C66B O9B C69B K1 -169(2) . . . . ?
C73 O10 C70 C71 -11(2) . . . . ?
O10 C70 C71 C72 18(2) . . . . ?
C70 C71 C72 C73 -24(3) . . . . ?
C71 C72 C73 O10 19(3) . . . . ?
C70 O10 C73 C72 -4(3) . . . . ?
C73B O10B C70B C71B -23(5) . . . . ?
O10B C70B C71B C72B 17(5) . . . . ?
C70B C71B C72B C73B -6(6) . . . . ?
C71B C72B C73B O10B -9(6) . . . . ?
C70B O10B C73B C72B 20(6) . . . . ?

_refine_diff_density_max         1.502
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK566_0m
_database_code_depnum_ccdc_archive 'CCDC 1903500'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (butylPDPtBu)Fe(SPh)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H51 Fe N5 S2'
_chemical_formula_weight         709.81

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

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

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

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

_cell_length_a                   9.2208(10)
_cell_length_b                   15.9972(18)
_cell_length_c                   25.443(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.373(6)
_cell_angle_gamma                90
_cell_volume                     3746.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      3.2638
_cell_measurement_theta_max      78.5577

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.521
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4964
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            20041
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.265
_diffrn_reflns_theta_max         80.877
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7782
_reflns_number_gt                5293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The alkyl chains on both sides of the molecule are disordered, inducing 
disorder in large sections of the remainder of the molecule. The two 
moieties are mutually exclusive with their counterparts in neighboring 
molecules, thus making exact 1:1 disorder necessary. The various 
equivalent fragments of the two disordered moieties were restrained to 
have each similar geometries. Uij components of ADPs for disordered atoms 
closer to each other than 2.0 Angstrom were restrained to be similar. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+0.4014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7782
_refine_ls_number_parameters     763
_refine_ls_number_restraints     1218
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.6043(3) 0.57996(16) 0.10191(11) 0.0452(6) Uani 1 1 d . . . . .
N5 N 0.5317(3) 0.57596(16) 0.14676(11) 0.0459(6) Uani 1 1 d . . . . .
N1 N 0.7599(12) 0.5640(5) 0.0154(4) 0.0337(16) Uani 0.5 1 d D U P A 1
C1 C 0.8440(9) 0.5589(5) -0.0265(3) 0.0333(14) Uani 0.5 1 d D U P A 1
C2 C 0.8525(8) 0.4845(5) -0.0554(3) 0.0370(14) Uani 0.5 1 d D U P A 1
H2 H 0.913218 0.480860 -0.084162 0.044 Uiso 0.5 1 calc R U P A 1
C3 C 0.7708(9) 0.4166(5) -0.0411(3) 0.0360(14) Uani 0.5 1 d D U P A 1
H3 H 0.775163 0.365594 -0.060032 0.043 Uiso 0.5 1 calc R U P A 1
C4 C 0.6825(9) 0.4233(4) 0.0009(3) 0.0378(14) Uani 0.5 1 d D U P A 1
H4 H 0.623368 0.377430 0.009935 0.045 Uiso 0.5 1 calc R U P A 1
C5 C 0.6801(14) 0.4975(6) 0.0302(4) 0.0356(18) Uani 0.5 1 d D U P A 1
N2 N 0.9014(9) 0.7014(4) -0.0083(3) 0.0387(14) Uani 0.5 1 d D U P A 1
N3 N 0.9798(7) 0.7641(4) -0.0297(3) 0.0402(12) Uani 0.5 1 d D U P A 1
C6 C 0.9222(8) 0.6355(5) -0.0386(3) 0.0366(14) Uani 0.5 1 d D U P A 1
C7 C 1.0109(8) 0.6554(6) -0.0794(3) 0.0364(14) Uani 0.5 1 d D U P A 1
H7 H 1.039942 0.618815 -0.106256 0.044 Uiso 0.5 1 calc R U P A 1
C8 C 1.0482(8) 0.7379(5) -0.0732(3) 0.0402(13) Uani 0.5 1 d D U P A 1
C9 C 1.1418(8) 0.7918(5) -0.1071(3) 0.0483(14) Uani 0.5 1 d D U P A 1
C10 C 1.2538(9) 0.8402(6) -0.0743(4) 0.066(2) Uani 0.5 1 d D U P A 1
H10A H 1.324887 0.864136 -0.097166 0.099 Uiso 0.5 1 calc R U P A 1
H10B H 1.303436 0.802697 -0.048594 0.099 Uiso 0.5 1 calc R U P A 1
H10C H 1.206175 0.885230 -0.055699 0.099 Uiso 0.5 1 calc R U P A 1
C11 C 1.0494(12) 0.8491(7) -0.1426(5) 0.070(3) Uani 0.5 1 d D U P A 1
H11A H 0.986356 0.815471 -0.166717 0.106 Uiso 0.5 1 calc R U P A 1
H11B H 1.112493 0.884300 -0.163030 0.106 Uiso 0.5 1 calc R U P A 1
H11C H 0.989505 0.884594 -0.121195 0.106 Uiso 0.5 1 calc R U P A 1
C12 C 1.2226(11) 0.7312(5) -0.1423(4) 0.070(2) Uani 0.5 1 d D U P A 1
H12A H 1.151947 0.700820 -0.165334 0.105 Uiso 0.5 1 calc R U P A 1
H12B H 1.278986 0.691339 -0.120100 0.105 Uiso 0.5 1 calc R U P A 1
H12C H 1.288184 0.762936 -0.163707 0.105 Uiso 0.5 1 calc R U P A 1
C13 C 0.9614(9) 0.8481(5) -0.0080(3) 0.0504(15) Uani 0.5 1 d D U P A 1
H13A H 0.858160 0.855927 -0.000550 0.061 Uiso 0.5 1 calc R U P A 1
H13B H 0.985178 0.889756 -0.035015 0.061 Uiso 0.5 1 calc R U P A 1
C14 C 1.0543(10) 0.8651(5) 0.0416(3) 0.0630(16) Uani 0.5 1 d D U P A 1
H14A H 1.157536 0.869246 0.033197 0.076 Uiso 0.5 1 calc R U P A 1
H14B H 1.044754 0.818471 0.066720 0.076 Uiso 0.5 1 calc R U P A 1
C15 C 1.0058(14) 0.9474(6) 0.0666(4) 0.074(2) Uani 0.5 1 d D U P A 1
H15A H 1.080183 0.963563 0.094329 0.089 Uiso 0.5 1 calc R U P A 1
H15B H 1.003811 0.991450 0.039219 0.089 Uiso 0.5 1 calc R U P A 1
C16 C 0.8644(13) 0.9463(8) 0.0897(5) 0.104(3) Uani 0.5 1 d D U P A 1
H16A H 0.787521 0.938834 0.061865 0.156 Uiso 0.5 1 calc R U P A 1
H16B H 0.849569 0.999248 0.108017 0.156 Uiso 0.5 1 calc R U P A 1
H16C H 0.861284 0.899996 0.114896 0.156 Uiso 0.5 1 calc R U P A 1
N1B N 0.7408(11) 0.5393(5) 0.0193(4) 0.0337(16) Uani 0.5 1 d D U P A 2
C1B C 0.8197(9) 0.5280(5) -0.0229(3) 0.0346(14) Uani 0.5 1 d D U P A 2
C2B C 0.8159(9) 0.4513(5) -0.0492(3) 0.0352(14) Uani 0.5 1 d D U P A 2
H2B H 0.871358 0.443092 -0.079069 0.042 Uiso 0.5 1 calc R U P A 2
C3B C 0.7307(8) 0.3875(5) -0.0313(3) 0.0394(15) Uani 0.5 1 d D U P A 2
H3B H 0.728375 0.334945 -0.048683 0.047 Uiso 0.5 1 calc R U P A 2
C4B C 0.6490(9) 0.4001(5) 0.0116(3) 0.0397(15) Uani 0.5 1 d D U P A 2
H4B H 0.588362 0.357462 0.024272 0.048 Uiso 0.5 1 calc R U P A 2
C5B C 0.6596(14) 0.4765(6) 0.0351(5) 0.0397(19) Uani 0.5 1 d D U P A 2
N2B N 0.9025(8) 0.6687(4) -0.0080(3) 0.0361(13) Uani 0.5 1 d D U P A 2
N3B N 0.9794(7) 0.7269(4) -0.0334(2) 0.0381(12) Uani 0.5 1 d D U P A 2
C6B C 0.9011(8) 0.6012(5) -0.0387(3) 0.0340(13) Uani 0.5 1 d D U P A 2
C7B C 0.9794(7) 0.6153(5) -0.0829(3) 0.0388(13) Uani 0.5 1 d D U P A 2
H7B H 0.996298 0.576480 -0.110145 0.047 Uiso 0.5 1 calc R U P A 2
C8B C 1.0278(7) 0.6970(6) -0.0793(3) 0.0365(13) Uani 0.5 1 d D U P A 2
C9B C 1.1135(8) 0.7452(5) -0.1184(3) 0.0483(14) Uani 0.5 1 d D U P A 2
C10B C 1.2525(8) 0.7828(5) -0.0929(3) 0.0552(17) Uani 0.5 1 d D U P A 2
H10D H 1.311932 0.738413 -0.076043 0.083 Uiso 0.5 1 calc R U P A 2
H10E H 1.227569 0.823934 -0.066292 0.083 Uiso 0.5 1 calc R U P A 2
H10F H 1.307318 0.810339 -0.119826 0.083 Uiso 0.5 1 calc R U P A 2
C11B C 1.0204(11) 0.8119(6) -0.1464(4) 0.058(2) Uani 0.5 1 d D U P A 2
H11D H 1.074399 0.837250 -0.174408 0.087 Uiso 0.5 1 calc R U P A 2
H11E H 0.995661 0.855072 -0.121139 0.087 Uiso 0.5 1 calc R U P A 2
H11F H 0.931032 0.786412 -0.161836 0.087 Uiso 0.5 1 calc R U P A 2
C12B C 1.1580(9) 0.6837(5) -0.1611(3) 0.0564(18) Uani 0.5 1 d D U P A 2
H12D H 1.070833 0.658175 -0.178207 0.085 Uiso 0.5 1 calc R U P A 2
H12E H 1.220236 0.639951 -0.144963 0.085 Uiso 0.5 1 calc R U P A 2
H12F H 1.211302 0.713816 -0.187450 0.085 Uiso 0.5 1 calc R U P A 2
C13B C 1.0019(8) 0.8077(5) -0.0071(3) 0.0454(13) Uani 0.5 1 d D U P A 2
H13C H 0.911386 0.824285 0.009198 0.054 Uiso 0.5 1 calc R U P A 2
H13D H 1.022949 0.850525 -0.033747 0.054 Uiso 0.5 1 calc R U P A 2
C14B C 1.1245(9) 0.8058(4) 0.0345(3) 0.0557(15) Uani 0.5 1 d D U P A 2
H14C H 1.213194 0.785152 0.018648 0.067 Uiso 0.5 1 calc R U P A 2
H14D H 1.100040 0.765780 0.062349 0.067 Uiso 0.5 1 calc R U P A 2
C15B C 1.1561(12) 0.8899(5) 0.0593(4) 0.079(2) Uani 0.5 1 d D U P A 2
H15C H 1.242621 0.885038 0.084113 0.095 Uiso 0.5 1 calc R U P A 2
H15D H 1.179619 0.930098 0.031489 0.095 Uiso 0.5 1 calc R U P A 2
C16B C 1.0339(18) 0.9231(8) 0.0879(6) 0.101(4) Uani 0.5 1 d D U P A 2
H16D H 1.060729 0.977572 0.103196 0.152 Uiso 0.5 1 calc R U P A 2
H16E H 1.011354 0.884244 0.116067 0.152 Uiso 0.5 1 calc R U P A 2
H16F H 0.948525 0.929513 0.063448 0.152 Uiso 0.5 1 calc R U P A 2
C17 C 0.5926(3) 0.5037(2) 0.08052(14) 0.0482(8) Uani 1 1 d D . . . .
C18 C 0.5111(4) 0.4513(2) 0.11134(15) 0.0521(8) Uani 1 1 d . . . . .
H18 H 0.486588 0.394537 0.104463 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4731(3) 0.4987(2) 0.15386(15) 0.0484(7) Uani 1 1 d . . . . .
C20 C 0.3895(4) 0.4705(2) 0.20037(16) 0.0557(8) Uani 1 1 d . . . . .
C24 C 0.5260(4) 0.6526(2) 0.17812(14) 0.0502(8) Uani 1 1 d . . . . .
H24A H 0.620661 0.681669 0.177584 0.060 Uiso 1 1 calc R U . . .
H24B H 0.510300 0.637522 0.215098 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2627(4) 0.5288(3) 0.21008(18) 0.0669(10) Uani 1 1 d . . . . .
H23A H 0.206380 0.538982 0.176814 0.100 Uiso 1 1 calc R U . . .
H23B H 0.300186 0.582002 0.224344 0.100 Uiso 1 1 calc R U . . .
H23C H 0.200106 0.502895 0.235301 0.100 Uiso 1 1 calc R U . . .
C22 C 0.4919(5) 0.4645(3) 0.25018(18) 0.0688(11) Uani 1 1 d . . . . .
H22A H 0.568573 0.423615 0.244474 0.103 Uiso 1 1 calc R U . . .
H22B H 0.436584 0.446646 0.279953 0.103 Uiso 1 1 calc R U . . .
H22C H 0.535657 0.519263 0.257838 0.103 Uiso 1 1 calc R U . . .
C21 C 0.3291(5) 0.3830(3) 0.1884(2) 0.0765(12) Uani 1 1 d . . . . .
H21A H 0.264591 0.384841 0.156390 0.115 Uiso 1 1 calc R U . . .
H21B H 0.274554 0.363596 0.217962 0.115 Uiso 1 1 calc R U . . .
H21C H 0.409611 0.344435 0.183110 0.115 Uiso 1 1 calc R U . . .
C25 C 0.4071(4) 0.7113(2) 0.15824(14) 0.0517(8) Uani 1 1 d D . . . .
H25A H 0.310957 0.684748 0.161090 0.062 Uiso 1 1 calc R U . B 1
H25B H 0.418881 0.725238 0.120812 0.062 Uiso 1 1 calc R U . B 1
C26 C 0.418(6) 0.7906(9) 0.1918(9) 0.077(4) Uani 0.5 1 d D U P C 1
H26A H 0.392623 0.777741 0.228195 0.092 Uiso 0.5 1 calc R U P C 1
H26B H 0.518282 0.812456 0.192989 0.092 Uiso 0.5 1 calc R U P C 1
C27 C 0.3151(10) 0.8546(4) 0.1682(3) 0.0623(19) Uani 0.5 1 d D U P C 1
H27A H 0.350709 0.874515 0.134910 0.093 Uiso 0.5 1 calc R U P C 1
H27B H 0.308619 0.901645 0.192608 0.093 Uiso 0.5 1 calc R U P C 1
H27C H 0.218778 0.829475 0.161696 0.093 Uiso 0.5 1 calc R U P C 1
C26B C 0.399(6) 0.7920(9) 0.1894(9) 0.077(4) Uani 0.5 1 d D U P C 2
H26C H 0.305769 0.820328 0.179633 0.092 Uiso 0.5 1 calc R U P C 2
H26D H 0.400224 0.778499 0.227416 0.092 Uiso 0.5 1 calc R U P C 2
C27B C 0.5203(16) 0.8499(6) 0.1802(5) 0.104(3) Uani 0.5 1 d D U P C 2
H27D H 0.524678 0.859916 0.142277 0.156 Uiso 0.5 1 calc R U P C 2
H27E H 0.611991 0.825129 0.193940 0.156 Uiso 0.5 1 calc R U P C 2
H27F H 0.504474 0.903067 0.198121 0.156 Uiso 0.5 1 calc R U P C 2
Fe1 Fe 0.7592(5) 0.6557(2) 0.06265(19) 0.0360(6) Uani 0.5 1 d D U P A 1
S1 S 0.5915(3) 0.7645(2) 0.04455(12) 0.0441(6) Uani 0.5 1 d D U P A 1
C28 C 0.6239(10) 0.8213(5) -0.0118(3) 0.0498(17) Uani 0.5 1 d D U P A 1
C29 C 0.6236(9) 0.9086(4) -0.0112(3) 0.0530(14) Uani 0.5 1 d D U P A 1
H29 H 0.611184 0.937089 0.020996 0.064 Uiso 0.5 1 calc R U P A 1
C30 C 0.6408(10) 0.9543(5) -0.0561(3) 0.0612(17) Uani 0.5 1 d D U P A 1
H30 H 0.638825 1.013602 -0.054294 0.073 Uiso 0.5 1 calc R U P A 1
C31 C 0.6607(14) 0.9163(9) -0.1038(4) 0.066(2) Uani 0.5 1 d D U P A 1
H31 H 0.673910 0.948768 -0.134417 0.079 Uiso 0.5 1 calc R U P A 1
C32 C 0.661(2) 0.8299(9) -0.1062(5) 0.059(2) Uani 0.5 1 d D U P A 1
H32 H 0.673471 0.802435 -0.138727 0.071 Uiso 0.5 1 calc R U P A 1
C33 C 0.644(2) 0.7829(9) -0.0605(4) 0.051(2) Uani 0.5 1 d D U P A 1
H33 H 0.644807 0.723652 -0.062560 0.061 Uiso 0.5 1 calc R U P A 1
Fe1N Fe 0.7475(5) 0.6760(2) 0.05515(18) 0.0350(6) Uani 0.5 1 d D U P A 2
S1B S 0.5534(3) 0.7626(2) 0.02740(12) 0.0430(6) Uani 0.5 1 d D U P A 2
C28B C 0.5894(9) 0.8183(5) -0.0298(3) 0.0452(16) Uani 0.5 1 d D U P A 2
C29B C 0.5514(10) 0.9022(4) -0.0335(3) 0.0574(15) Uani 0.5 1 d D U P A 2
H29B H 0.507264 0.928433 -0.005032 0.069 Uiso 0.5 1 calc R U P A 2
C30B C 0.5765(11) 0.9481(5) -0.0780(4) 0.0648(18) Uani 0.5 1 d D U P A 2
H30B H 0.550431 1.005500 -0.079801 0.078 Uiso 0.5 1 calc R U P A 2
C31B C 0.6390(15) 0.9111(9) -0.1196(4) 0.066(2) Uani 0.5 1 d D U P A 2
H31B H 0.659068 0.943414 -0.149655 0.079 Uiso 0.5 1 calc R U P A 2
C32B C 0.673(2) 0.8280(9) -0.1181(6) 0.061(2) Uani 0.5 1 d D U P A 2
H32B H 0.714390 0.802218 -0.147248 0.073 Uiso 0.5 1 calc R U P A 2
C33B C 0.645(2) 0.7811(9) -0.0735(5) 0.049(2) Uani 0.5 1 d D U P A 2
H33B H 0.665260 0.722874 -0.073135 0.059 Uiso 0.5 1 calc R U P A 2
S2 S 0.9408(4) 0.66941(18) 0.12986(14) 0.0448(6) Uani 0.5 1 d D U P A 1
C34 C 0.9130(9) 0.6099(6) 0.1846(3) 0.0464(15) Uani 0.5 1 d D U P A 1
C35 C 0.8725(9) 0.5255(5) 0.1821(3) 0.0508(16) Uani 0.5 1 d D U P A 1
H35 H 0.852422 0.500116 0.148709 0.061 Uiso 0.5 1 calc R U P A 1
C36 C 0.8614(8) 0.4788(5) 0.2266(3) 0.0569(15) Uani 0.5 1 d D U P A 1
H36 H 0.836599 0.421233 0.223742 0.068 Uiso 0.5 1 calc R U P A 1
C37 C 0.8858(9) 0.5143(5) 0.2758(3) 0.0611(16) Uani 0.5 1 d D U P A 1
H37 H 0.873640 0.482353 0.306686 0.073 Uiso 0.5 1 calc R U P A 1
C38 C 0.9285(11) 0.5980(7) 0.2795(4) 0.062(2) Uani 0.5 1 d D U P A 1
H38 H 0.950634 0.622474 0.313056 0.074 Uiso 0.5 1 calc R U P A 1
C39 C 0.9387(9) 0.6452(5) 0.2344(3) 0.0543(14) Uani 0.5 1 d D U P A 1
H39 H 0.963540 0.702754 0.237395 0.065 Uiso 0.5 1 calc R U P A 1
S2B S 0.9407(4) 0.6958(2) 0.11866(14) 0.0471(7) Uani 0.5 1 d D U P A 2
C34B C 0.9136(9) 0.6500(5) 0.1781(3) 0.0482(15) Uani 0.5 1 d D U P A 2
C35B C 0.8724(10) 0.5668(6) 0.1838(3) 0.0505(16) Uani 0.5 1 d D U P A 2
H35B H 0.854497 0.533679 0.153070 0.061 Uiso 0.5 1 calc R U P A 2
C36B C 0.8566(8) 0.5309(5) 0.2326(3) 0.0572(14) Uani 0.5 1 d D U P A 2
H36B H 0.829281 0.473828 0.234957 0.069 Uiso 0.5 1 calc R U P A 2
C37B C 0.8802(10) 0.5777(7) 0.2776(4) 0.0574(19) Uani 0.5 1 d D U P A 2
H37B H 0.868578 0.553384 0.311124 0.069 Uiso 0.5 1 calc R U P A 2
C38B C 0.9210(9) 0.6600(5) 0.2735(3) 0.0605(16) Uani 0.5 1 d D U P A 2
H38B H 0.937882 0.692442 0.304601 0.073 Uiso 0.5 1 calc R U P A 2
C39B C 0.9378(8) 0.6965(5) 0.2248(3) 0.0544(15) Uani 0.5 1 d D U P A 2
H39B H 0.965937 0.753480 0.222890 0.065 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C17 1.337(4) . ?
N4 N5 1.358(4) . ?
N4 Fe1 2.162(5) . ?
N4 Fe1N 2.388(5) . ?
N5 C19 1.365(4) . ?
N5 C24 1.465(4) . ?
N1 C1 1.356(9) . ?
N1 C5 1.359(9) . ?
N1 Fe1 1.897(10) . ?
C1 C2 1.403(9) . ?
C1 C6 1.464(9) . ?
C2 C3 1.382(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(9) . ?
C4 H4 0.9500 . ?
C5 C17 1.556(9) . ?
N2 C6 1.327(9) . ?
N2 N3 1.367(8) . ?
N2 Fe1 2.407(9) . ?
N3 C8 1.372(9) . ?
N3 C13 1.465(9) . ?
C6 C7 1.395(10) . ?
C7 C8 1.371(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.522(9) . ?
C9 C10 1.503(11) . ?
C9 C11 1.515(11) . ?
C9 C12 1.541(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.507(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.540(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.462(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1B C5B 1.329(9) . ?
N1B C1B 1.343(9) . ?
N1B Fe1N 2.369(9) . ?
C1B C2B 1.397(10) . ?
C1B C6B 1.462(9) . ?
C2B C3B 1.380(10) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.378(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.361(10) . ?
C4B H4B 0.9500 . ?
C5B C17 1.412(10) . ?
N2B C6B 1.332(9) . ?
N2B N3B 1.357(8) . ?
N2B Fe1N 2.215(9) . ?
N3B C8B 1.362(9) . ?
N3B C13B 1.465(9) . ?
C6B C7B 1.390(9) . ?
C7B C8B 1.383(10) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.517(9) . ?
C9B C11B 1.521(10) . ?
C9B C10B 1.527(11) . ?
C9B C12B 1.539(10) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.504(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.508(10) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.475(17) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.397(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.518(5) . ?
C20 C23 1.527(5) . ?
C20 C21 1.531(6) . ?
C20 C22 1.538(6) . ?
C24 C25 1.509(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 C26B 1.519(12) . ?
C25 C26 1.528(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.49(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26B C27B 1.48(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
Fe1 S2 2.332(6) . ?
Fe1 S1 2.356(4) . ?
S1 C28 1.738(8) . ?
C28 C29 1.398(9) . ?
C28 C33 1.404(11) . ?
C29 C30 1.373(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
Fe1N S1B 2.339(4) . ?
Fe1N S2B 2.355(6) . ?
S1B C28B 1.754(7) . ?
C28B C29B 1.389(9) . ?
C28B C33B 1.389(10) . ?
C29B C30B 1.380(9) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.368(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.365(11) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.394(11) . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
S2 C34 1.718(8) . ?
C34 C39 1.397(9) . ?
C34 C35 1.401(10) . ?
C35 C36 1.366(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
S2B C34B 1.712(8) . ?
C34B C35B 1.393(10) . ?
C34B C39B 1.408(9) . ?
C35B C36B 1.384(10) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.375(11) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.375(11) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.387(9) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 N4 N5 105.5(3) . . ?
C17 N4 Fe1 111.3(2) . . ?
N5 N4 Fe1 141.9(2) . . ?
C17 N4 Fe1N 114.7(2) . . ?
N5 N4 Fe1N 139.7(2) . . ?
N4 N5 C19 111.9(3) . . ?
N4 N5 C24 117.0(3) . . ?
C19 N5 C24 131.2(3) . . ?
C1 N1 C5 121.0(7) . . ?
C1 N1 Fe1 124.6(6) . . ?
C5 N1 Fe1 114.0(6) . . ?
N1 C1 C2 121.0(7) . . ?
N1 C1 C6 115.3(6) . . ?
C2 C1 C6 123.8(6) . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 119.3(7) . . ?
N1 C5 C17 119.6(7) . . ?
C4 C5 C17 121.1(8) . . ?
C6 N2 N3 104.8(6) . . ?
C6 N2 Fe1 107.3(5) . . ?
N3 N2 Fe1 147.7(5) . . ?
N2 N3 C8 112.0(7) . . ?
N2 N3 C13 116.6(5) . . ?
C8 N3 C13 130.7(6) . . ?
N2 C6 C7 111.2(7) . . ?
N2 C6 C1 116.9(6) . . ?
C7 C6 C1 131.7(7) . . ?
C8 C7 C6 106.8(7) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 N3 105.2(6) . . ?
C7 C8 C9 128.8(7) . . ?
N3 C8 C9 125.9(7) . . ?
C10 C9 C11 111.3(8) . . ?
C10 C9 C8 111.8(6) . . ?
C11 C9 C8 111.3(6) . . ?
C10 C9 C12 107.8(7) . . ?
C11 C9 C12 107.9(7) . . ?
C8 C9 C12 106.4(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 114.0(7) . . ?
N3 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 109.6(8) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 116.4(9) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5B N1B C1B 118.7(7) . . ?
C5B N1B Fe1N 125.7(6) . . ?
C1B N1B Fe1N 115.4(6) . . ?
N1B C1B C2B 120.1(7) . . ?
N1B C1B C6B 115.0(6) . . ?
C2B C1B C6B 124.8(7) . . ?
C3B C2B C1B 119.3(6) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C4B C3B C2B 120.1(7) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C5B C4B C3B 116.7(7) . . ?
C5B C4B H4B 121.6 . . ?
C3B C4B H4B 121.6 . . ?
N1B C5B C4B 125.0(8) . . ?
N1B C5B C17 107.2(7) . . ?
C4B C5B C17 127.8(8) . . ?
C6B N2B N3B 105.3(6) . . ?
C6B N2B Fe1N 119.0(5) . . ?
N3B N2B Fe1N 133.3(5) . . ?
N2B N3B C8B 112.0(7) . . ?
N2B N3B C13B 116.9(6) . . ?
C8B N3B C13B 131.0(7) . . ?
N2B C6B C7B 110.9(7) . . ?
N2B C6B C1B 118.3(6) . . ?
C7B C6B C1B 130.7(7) . . ?
C8B C7B C6B 106.3(6) . . ?
C8B C7B H7B 126.9 . . ?
C6B C7B H7B 126.9 . . ?
N3B C8B C7B 105.5(6) . . ?
N3B C8B C9B 126.5(8) . . ?
C7B C8B C9B 128.0(7) . . ?
C8B C9B C11B 111.2(6) . . ?
C8B C9B C10B 112.2(6) . . ?
C11B C9B C10B 111.1(7) . . ?
C8B C9B C12B 108.0(7) . . ?
C11B C9B C12B 106.5(7) . . ?
C10B C9B C12B 107.5(6) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3B C13B C14B 112.5(7) . . ?
N3B C13B H13C 109.1 . . ?
C14B C13B H13C 109.1 . . ?
N3B C13B H13D 109.1 . . ?
C14B C13B H13D 109.1 . . ?
H13C C13B H13D 107.8 . . ?
C13B C14B C15B 113.3(7) . . ?
C13B C14B H14C 108.9 . . ?
C15B C14B H14C 108.9 . . ?
C13B C14B H14D 108.9 . . ?
C15B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
C16B C15B C14B 113.1(9) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N4 C17 C18 110.6(3) . . ?
N4 C17 C5B 125.9(5) . . ?
C18 C17 C5B 123.4(5) . . ?
N4 C17 C5 111.1(4) . . ?
C18 C17 C5 138.2(4) . . ?
C19 C18 C17 106.2(3) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
N5 C19 C18 105.8(3) . . ?
N5 C19 C20 126.5(3) . . ?
C18 C19 C20 127.6(3) . . ?
C19 C20 C23 111.9(3) . . ?
C19 C20 C21 108.2(3) . . ?
C23 C20 C21 108.6(3) . . ?
C19 C20 C22 110.2(3) . . ?
C23 C20 C22 110.1(4) . . ?
C21 C20 C22 107.7(3) . . ?
N5 C24 C25 112.8(3) . . ?
N5 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N5 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 C26B 114.3(18) . . ?
C24 C25 C26 108.0(18) . . ?
C24 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 109(2) . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27B C26B C25 113(3) . . ?
C27B C26B H26C 109.0 . . ?
C25 C26B H26C 109.0 . . ?
C27B C26B H26D 109.0 . . ?
C25 C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N1 Fe1 N4 83.5(3) . . ?
N1 Fe1 S2 120.6(4) . . ?
N4 Fe1 S2 100.34(19) . . ?
N1 Fe1 S1 118.3(4) . . ?
N4 Fe1 S1 93.4(2) . . ?
S2 Fe1 S1 120.6(2) . . ?
N1 Fe1 N2 74.8(3) . . ?
N4 Fe1 N2 157.1(3) . . ?
S2 Fe1 N2 97.0(3) . . ?
S1 Fe1 N2 90.5(2) . . ?
C28 S1 Fe1 113.8(3) . . ?
C29 C28 C33 116.5(8) . . ?
C29 C28 S1 120.9(6) . . ?
C33 C28 S1 122.5(7) . . ?
C30 C29 C28 121.5(7) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.7(8) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 118.7(9) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 119.9(10) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 121.7(10) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
N2B Fe1N S1B 109.1(3) . . ?
N2B Fe1N S2B 90.6(3) . . ?
S1B Fe1N S2B 131.5(2) . . ?
N2B Fe1N N1B 71.0(3) . . ?
S1B Fe1N N1B 115.4(4) . . ?
S2B Fe1N N1B 112.9(3) . . ?
N2B Fe1N N4 136.6(2) . . ?
S1B Fe1N N4 95.5(2) . . ?
S2B Fe1N N4 99.37(17) . . ?
N1B Fe1N N4 66.1(2) . . ?
C28B S1B Fe1N 111.9(3) . . ?
C29B C28B C33B 117.6(8) . . ?
C29B C28B S1B 119.3(6) . . ?
C33B C28B S1B 123.0(7) . . ?
C30B C29B C28B 121.1(7) . . ?
C30B C29B H29B 119.5 . . ?
C28B C29B H29B 119.5 . . ?
C31B C30B C29B 120.2(8) . . ?
C31B C30B H30B 119.9 . . ?
C29B C30B H30B 119.9 . . ?
C32B C31B C30B 120.3(10) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C31B C32B C33B 119.7(10) . . ?
C31B C32B H32B 120.2 . . ?
C33B C32B H32B 120.2 . . ?
C28B C33B C32B 121.0(10) . . ?
C28B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C34 S2 Fe1 114.0(4) . . ?
C39 C34 C35 117.5(7) . . ?
C39 C34 S2 119.1(7) . . ?
C35 C34 S2 123.4(6) . . ?
C36 C35 C34 121.5(8) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.6(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 119.1(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.0(9) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 121.1(8) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C34B S2B Fe1N 113.9(3) . . ?
C35B C34B C39B 116.6(7) . . ?
C35B C34B S2B 123.7(6) . . ?
C39B C34B S2B 119.7(7) . . ?
C36B C35B C34B 122.2(8) . . ?
C36B C35B H35B 118.9 . . ?
C34B C35B H35B 118.9 . . ?
C37B C36B C35B 120.1(8) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 119.4(8) . . ?
C36B C37B H37B 120.3 . . ?
C38B C37B H37B 120.3 . . ?
C37B C38B C39B 120.9(8) . . ?
C37B C38B H38B 119.5 . . ?
C39B C38B H38B 119.5 . . ?
C38B C39B C34B 120.8(8) . . ?
C38B C39B H39B 119.6 . . ?
C34B C39B H39B 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N4 N5 C19 -0.6(4) . . . . ?
Fe1 N4 N5 C19 -164.7(3) . . . . ?
Fe1N N4 N5 C19 -176.9(3) . . . . ?
C17 N4 N5 C24 -179.4(3) . . . . ?
Fe1 N4 N5 C24 16.5(5) . . . . ?
Fe1N N4 N5 C24 4.3(5) . . . . ?
C5 N1 C1 C2 -0.7(14) . . . . ?
Fe1 N1 C1 C2 171.4(7) . . . . ?
C5 N1 C1 C6 179.0(9) . . . . ?
Fe1 N1 C1 C6 -8.9(12) . . . . ?
N1 C1 C2 C3 1.4(12) . . . . ?
C6 C1 C2 C3 -178.3(8) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 -2.5(12) . . . . ?
C1 N1 C5 C4 -1.5(15) . . . . ?
Fe1 N1 C5 C4 -174.4(9) . . . . ?
C1 N1 C5 C17 176.1(10) . . . . ?
Fe1 N1 C5 C17 3.2(13) . . . . ?
C3 C4 C5 N1 3.1(14) . . . . ?
C3 C4 C5 C17 -174.5(9) . . . . ?
C6 N2 N3 C8 0.4(9) . . . . ?
Fe1 N2 N3 C8 173.1(9) . . . . ?
C6 N2 N3 C13 172.2(7) . . . . ?
Fe1 N2 N3 C13 -15.1(14) . . . . ?
N3 N2 C6 C7 -0.8(9) . . . . ?
Fe1 N2 C6 C7 -176.7(5) . . . . ?
N3 N2 C6 C1 -177.0(7) . . . . ?
Fe1 N2 C6 C1 7.1(9) . . . . ?
N1 C1 C6 N2 -0.8(11) . . . . ?
C2 C1 C6 N2 178.8(7) . . . . ?
N1 C1 C6 C7 -176.1(9) . . . . ?
C2 C1 C6 C7 3.5(13) . . . . ?
N2 C6 C7 C8 0.9(9) . . . . ?
C1 C6 C7 C8 176.4(8) . . . . ?
C6 C7 C8 N3 -0.5(8) . . . . ?
C6 C7 C8 C9 -179.2(7) . . . . ?
N2 N3 C8 C7 0.1(9) . . . . ?
C13 N3 C8 C7 -170.2(8) . . . . ?
N2 N3 C8 C9 178.8(7) . . . . ?
C13 N3 C8 C9 8.5(13) . . . . ?
C7 C8 C9 C10 -132.2(9) . . . . ?
N3 C8 C9 C10 49.4(10) . . . . ?
C7 C8 C9 C11 102.6(10) . . . . ?
N3 C8 C9 C11 -75.8(11) . . . . ?
C7 C8 C9 C12 -14.7(11) . . . . ?
N3 C8 C9 C12 166.9(8) . . . . ?
N2 N3 C13 C14 83.3(9) . . . . ?
C8 N3 C13 C14 -106.8(9) . . . . ?
N3 C13 C14 C15 -169.2(7) . . . . ?
C13 C14 C15 C16 70.0(12) . . . . ?
C5B N1B C1B C2B -0.2(13) . . . . ?
Fe1N N1B C1B C2B -175.8(6) . . . . ?
C5B N1B C1B C6B 177.6(9) . . . . ?
Fe1N N1B C1B C6B 2.0(10) . . . . ?
N1B C1B C2B C3B -0.2(12) . . . . ?
C6B C1B C2B C3B -177.8(7) . . . . ?
C1B C2B C3B C4B 0.8(11) . . . . ?
C2B C3B C4B C5B -1.1(12) . . . . ?
C1B N1B C5B C4B -0.1(17) . . . . ?
Fe1N N1B C5B C4B 175.0(9) . . . . ?
C1B N1B C5B C17 178.1(10) . . . . ?
Fe1N N1B C5B C17 -6.8(13) . . . . ?
C3B C4B C5B N1B 0.7(16) . . . . ?
C3B C4B C5B C17 -177.1(11) . . . . ?
C6B N2B N3B C8B -0.7(8) . . . . ?
Fe1N N2B N3B C8B -162.1(6) . . . . ?
C6B N2B N3B C13B -178.2(7) . . . . ?
Fe1N N2B N3B C13B 20.4(11) . . . . ?
N3B N2B C6B C7B 1.4(8) . . . . ?
Fe1N N2B C6B C7B 166.1(5) . . . . ?
N3B N2B C6B C1B -177.3(6) . . . . ?
Fe1N N2B C6B C1B -12.6(10) . . . . ?
N1B C1B C6B N2B 6.6(11) . . . . ?
C2B C1B C6B N2B -175.7(7) . . . . ?
N1B C1B C6B C7B -171.8(8) . . . . ?
C2B C1B C6B C7B 5.9(13) . . . . ?
N2B C6B C7B C8B -1.7(9) . . . . ?
C1B C6B C7B C8B 176.8(8) . . . . ?
N2B N3B C8B C7B -0.3(8) . . . . ?
C13B N3B C8B C7B 176.8(7) . . . . ?
N2B N3B C8B C9B 178.3(7) . . . . ?
C13B N3B C8B C9B -4.6(13) . . . . ?
C6B C7B C8B N3B 1.1(8) . . . . ?
C6B C7B C8B C9B -177.4(7) . . . . ?
N3B C8B C9B C11B -69.4(10) . . . . ?
C7B C8B C9B C11B 109.0(9) . . . . ?
N3B C8B C9B C10B 55.7(10) . . . . ?
C7B C8B C9B C10B -126.0(8) . . . . ?
N3B C8B C9B C12B 174.1(7) . . . . ?
C7B C8B C9B C12B -7.6(10) . . . . ?
N2B N3B C13B C14B 80.8(8) . . . . ?
C8B N3B C13B C14B -96.2(9) . . . . ?
N3B C13B C14B C15B 176.0(7) . . . . ?
C13B C14B C15B C16B 63.3(11) . . . . ?
N5 N4 C17 C18 0.7(4) . . . . ?
Fe1 N4 C17 C18 170.3(2) . . . . ?
Fe1N N4 C17 C18 178.1(2) . . . . ?
N5 N4 C17 C5B -175.5(8) . . . . ?
Fe1N N4 C17 C5B 1.9(9) . . . . ?
N5 N4 C17 C5 -176.3(6) . . . . ?
Fe1 N4 C17 C5 -6.8(6) . . . . ?
N1B C5B C17 N4 2.8(13) . . . . ?
C4B C5B C17 N4 -179.0(9) . . . . ?
N1B C5B C17 C18 -173.0(6) . . . . ?
C4B C5B C17 C18 5.2(17) . . . . ?
N1 C5 C17 N4 3.0(12) . . . . ?
C4 C5 C17 N4 -179.4(8) . . . . ?
N1 C5 C17 C18 -172.9(7) . . . . ?
C4 C5 C17 C18 4.7(16) . . . . ?
N4 C17 C18 C19 -0.6(4) . . . . ?
C5B C17 C18 C19 175.7(8) . . . . ?
C5 C17 C18 C19 175.2(8) . . . . ?
N4 N5 C19 C18 0.2(4) . . . . ?
C24 N5 C19 C18 178.7(3) . . . . ?
N4 N5 C19 C20 177.7(3) . . . . ?
C24 N5 C19 C20 -3.7(6) . . . . ?
C17 C18 C19 N5 0.3(4) . . . . ?
C17 C18 C19 C20 -177.3(3) . . . . ?
N5 C19 C20 C23 53.7(5) . . . . ?
C18 C19 C20 C23 -129.3(4) . . . . ?
N5 C19 C20 C21 173.3(4) . . . . ?
C18 C19 C20 C21 -9.7(5) . . . . ?
N5 C19 C20 C22 -69.2(5) . . . . ?
C18 C19 C20 C22 107.9(4) . . . . ?
N4 N5 C24 C25 82.9(3) . . . . ?
C19 N5 C24 C25 -95.7(4) . . . . ?
N5 C24 C25 C26B -179.3(15) . . . . ?
N5 C24 C25 C26 -176.7(15) . . . . ?
C24 C25 C26 C27 172.1(18) . . . . ?
C24 C25 C26B C27B 72(2) . . . . ?
C1 N1 Fe1 N4 -177.9(9) . . . . ?
C5 N1 Fe1 N4 -5.3(8) . . . . ?
C1 N1 Fe1 S2 -79.7(9) . . . . ?
C5 N1 Fe1 S2 92.9(8) . . . . ?
C1 N1 Fe1 S1 91.7(9) . . . . ?
C5 N1 Fe1 S1 -95.7(8) . . . . ?
C1 N1 Fe1 N2 9.5(8) . . . . ?
C5 N1 Fe1 N2 -177.9(9) . . . . ?
Fe1 S1 C28 C29 -132.6(7) . . . . ?
Fe1 S1 C28 C33 51.1(12) . . . . ?
C33 C28 C29 C30 0.4(15) . . . . ?
S1 C28 C29 C30 -176.2(7) . . . . ?
C28 C29 C30 C31 -0.7(15) . . . . ?
C29 C30 C31 C32 1.0(19) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C28 1(3) . . . . ?
C29 C28 C33 C32 0(2) . . . . ?
S1 C28 C33 C32 176.3(13) . . . . ?
Fe1N S1B C28B C29B -137.5(7) . . . . ?
Fe1N S1B C28B C33B 47.3(13) . . . . ?
C33B C28B C29B C30B -3.9(16) . . . . ?
S1B C28B C29B C30B -179.4(8) . . . . ?
C28B C29B C30B C31B 0.5(16) . . . . ?
C29B C30B C31B C32B 2(2) . . . . ?
C30B C31B C32B C33B -1(2) . . . . ?
C29B C28B C33B C32B 5(2) . . . . ?
S1B C28B C33B C32B -179.8(13) . . . . ?
C31B C32B C33B C28B -2(3) . . . . ?
Fe1 S2 C34 C39 -136.9(6) . . . . ?
Fe1 S2 C34 C35 46.5(8) . . . . ?
C39 C34 C35 C36 -1.3(12) . . . . ?
S2 C34 C35 C36 175.3(7) . . . . ?
C34 C35 C36 C37 1.9(12) . . . . ?
C35 C36 C37 C38 -2.9(12) . . . . ?
C36 C37 C38 C39 3.3(14) . . . . ?
C37 C38 C39 C34 -2.8(14) . . . . ?
C35 C34 C39 C38 1.8(12) . . . . ?
S2 C34 C39 C38 -175.0(7) . . . . ?
Fe1N S2B C34B C35B 50.7(8) . . . . ?
Fe1N S2B C34B C39B -131.4(6) . . . . ?
C39B C34B C35B C36B -0.4(12) . . . . ?
S2B C34B C35B C36B 177.6(7) . . . . ?
C34B C35B C36B C37B 0.7(13) . . . . ?
C35B C36B C37B C38B -0.6(14) . . . . ?
C36B C37B C38B C39B 0.3(14) . . . . ?
C37B C38B C39B C34B -0.1(13) . . . . ?
C35B C34B C39B C38B 0.1(12) . . . . ?
S2B C34B C39B C38B -178.0(7) . . . . ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_JK2357_0m
_database_code_depnum_ccdc_archive 'CCDC 1884226'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H73 B2 N5 S2 Zn'
_chemical_formula_weight         931.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.8971(10)
_cell_length_b                   11.5743(5)
_cell_length_c                   19.0415(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.4440(14)
_cell_angle_gamma                90
_cell_volume                     4935.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9424
_cell_measurement_theta_min      3.1103
_cell_measurement_theta_max      33.0333

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146991
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         33.207
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9441
_reflns_number_gt                7807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+4.3792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9441
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.000000 -0.35446(13) 0.250000 0.0250(3) Uani 1 2 d S T P . .
H1 H 0.000002 -0.436539 0.249998 0.030 Uiso 1 2 calc R U P . .
C2 C 0.04645(5) -0.29439(10) 0.30217(7) 0.0247(2) Uani 1 1 d . . . . .
H2 H 0.078456 -0.334449 0.338103 0.030 Uiso 1 1 calc R U . . .
C3 C 0.04499(5) -0.17427(9) 0.30055(6) 0.01905(18) Uani 1 1 d . . . . .
C4 C 0.09024(5) -0.10059(9) 0.35321(6) 0.01897(18) Uani 1 1 d . . . . .
C5 C 0.14448(5) -0.12554(9) 0.41032(6) 0.02078(19) Uani 1 1 d . . . . .
H5 H 0.162386 -0.199344 0.423930 0.025 Uiso 1 1 calc R U . . .
C6 C 0.16667(5) -0.02001(9) 0.44292(6) 0.01920(18) Uani 1 1 d . . . . .
C7 C 0.22392(5) 0.00634(10) 0.50742(6) 0.0230(2) Uani 1 1 d . . . . .
C8 C 0.21073(6) 0.06278(12) 0.57316(7) 0.0302(2) Uani 1 1 d . . . . .
H8A H 0.193545 0.139690 0.558205 0.045 Uiso 1 1 calc R U . . .
H8B H 0.247906 0.069806 0.616277 0.045 Uiso 1 1 calc R U . . .
H8C H 0.182340 0.014792 0.586851 0.045 Uiso 1 1 calc R U . . .
C9 C 0.25647(6) -0.10789(11) 0.53651(8) 0.0343(3) Uani 1 1 d . . . . .
H9A H 0.264945 -0.147267 0.495766 0.051 Uiso 1 1 calc R U . . .
H9B H 0.231195 -0.157320 0.554802 0.051 Uiso 1 1 calc R U . . .
H9C H 0.294048 -0.091982 0.577537 0.051 Uiso 1 1 calc R U . . .
C10 C 0.26577(6) 0.08033(12) 0.48032(8) 0.0322(3) Uani 1 1 d . . . . .
H10A H 0.273710 0.040361 0.439407 0.048 Uiso 1 1 calc R U . . .
H10B H 0.303448 0.092840 0.521891 0.048 Uiso 1 1 calc R U . . .
H10C H 0.246834 0.155009 0.462385 0.048 Uiso 1 1 calc R U . . .
C11 C 0.12326(5) 0.18566(9) 0.41855(6) 0.0223(2) Uani 1 1 d . . . . .
H11A H 0.162580 0.211641 0.453549 0.027 Uiso 1 1 calc R U . . .
H11B H 0.093287 0.199941 0.442627 0.027 Uiso 1 1 calc R U . . .
C12 C 0.10692(5) 0.25573(9) 0.34647(6) 0.02164(19) Uani 1 1 d . . . . .
H12A H 0.109183 0.338835 0.359473 0.026 Uiso 1 1 calc R U . . .
H12B H 0.064973 0.238449 0.315444 0.026 Uiso 1 1 calc R U . . .
C13 C 0.14624(5) 0.23369(10) 0.29934(6) 0.0226(2) Uani 1 1 d . . . . .
H13A H 0.158451 0.151486 0.304468 0.027 Uiso 1 1 calc R U . . .
H13B H 0.182888 0.281078 0.319429 0.027 Uiso 1 1 calc R U . . .
C14 C 0.07984(5) 0.38792(10) 0.19453(7) 0.0247(2) Uani 1 1 d . . . . .
H14 H 0.051457 0.391126 0.222581 0.030 Uiso 1 1 calc R U . . .
C15 C 0.12907(6) 0.47958(11) 0.22804(8) 0.0297(2) Uani 1 1 d . . . . .
H15A H 0.110590 0.557181 0.217490 0.036 Uiso 1 1 calc R U . . .
H15B H 0.145250 0.469731 0.283148 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18128(7) 0.47513(12) 0.19849(9) 0.0347(3) Uani 1 1 d . . . . .
H16A H 0.168622 0.513424 0.148899 0.042 Uiso 1 1 calc R U . . .
H16B H 0.214971 0.520209 0.232819 0.042 Uiso 1 1 calc R U . . .
C17 C 0.20381(6) 0.35312(12) 0.19047(8) 0.0321(3) Uani 1 1 d . . . . .
H17A H 0.231006 0.327569 0.240329 0.038 Uiso 1 1 calc R U . . .
H17B H 0.227574 0.357633 0.157128 0.038 Uiso 1 1 calc R U . . .
C18 C 0.15492(5) 0.25970(11) 0.15917(7) 0.0262(2) Uani 1 1 d . . . . .
H18 H 0.174748 0.182403 0.165325 0.031 Uiso 1 1 calc R U . . .
C19 C 0.11805(6) 0.27743(13) 0.07545(7) 0.0318(3) Uani 1 1 d . . . . .
H19A H 0.145852 0.281148 0.047273 0.038 Uiso 1 1 calc R U . . .
H19B H 0.092170 0.209002 0.057255 0.038 Uiso 1 1 calc R U . . .
C20 C 0.07863(7) 0.38603(13) 0.05723(8) 0.0353(3) Uani 1 1 d . . . . .
H20A H 0.049532 0.378889 0.005567 0.042 Uiso 1 1 calc R U . . .
H20B H 0.104189 0.453823 0.058356 0.042 Uiso 1 1 calc R U . . .
C21 C 0.04416(6) 0.40878(12) 0.11063(8) 0.0314(3) Uani 1 1 d . . . . .
H21A H 0.008366 0.358591 0.095593 0.038 Uiso 1 1 calc R U . . .
H21B H 0.030176 0.489914 0.104214 0.038 Uiso 1 1 calc R U . . .
C22 C 0.06948(5) 0.00622(10) 0.15048(6) 0.02193(19) Uani 1 1 d . . . . .
C23 C 0.12120(5) -0.04900(11) 0.19656(7) 0.0259(2) Uani 1 1 d . . . . .
H23 H 0.148506 -0.009132 0.238038 0.031 Uiso 1 1 calc R U . . .
C24 C 0.13272(6) -0.16258(11) 0.18168(8) 0.0309(2) Uani 1 1 d . . . . .
H24 H 0.167542 -0.200392 0.213809 0.037 Uiso 1 1 calc R U . . .
C25 C 0.09385(7) -0.22115(12) 0.12036(8) 0.0336(3) Uani 1 1 d . . . . .
H25 H 0.102029 -0.298623 0.110565 0.040 Uiso 1 1 calc R U . . .
C26 C 0.04297(7) -0.16585(12) 0.07344(8) 0.0329(3) Uani 1 1 d . . . . .
H26 H 0.016551 -0.204971 0.030899 0.040 Uiso 1 1 calc R U . . .
C27 C 0.03076(6) -0.05341(11) 0.08877(7) 0.0268(2) Uani 1 1 d . . . . .
H27 H -0.004421 -0.016396 0.056873 0.032 Uiso 1 1 calc R U . . .
B1 B 0.11361(6) 0.26330(11) 0.21085(7) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.000000 -0.11629(11) 0.250000 0.0181(2) Uani 1 2 d S T P . .
N2 N 0.07951(4) 0.01309(8) 0.34989(5) 0.02003(16) Uani 1 1 d . . . . .
N3 N 0.12583(4) 0.06129(8) 0.40471(5) 0.01901(16) Uani 1 1 d . . . . .
S1 S 0.04519(2) 0.14507(2) 0.16951(2) 0.02097(6) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.06512(2) 0.250000 0.01917(5) 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
C1 C2 1.3901(14) . ?
C1 C2 1.3901(14) 2 ?
C1 H1 0.9500 . ?
C2 C3 1.3908(15) . ?
C2 H2 0.9500 . ?
C3 N1 1.3453(12) . ?
C3 C4 1.4645(15) . ?
C4 N2 1.3379(14) . ?
C4 C5 1.4005(14) . ?
C5 C6 1.3887(15) . ?
C5 H5 0.9500 . ?
C6 N3 1.3680(13) . ?
C6 C7 1.5163(15) . ?
C7 C9 1.5359(17) . ?
C7 C10 1.5362(18) . ?
C7 C8 1.5392(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.4685(14) . ?
C11 C12 1.5230(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5304(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.6270(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.5447(18) . ?
C14 C15 1.5467(17) . ?
C14 B1 1.6288(17) . ?
C14 H14 1.0000 . ?
C15 C16 1.538(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.538(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5502(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5424(18) . ?
C18 B1 1.6195(18) . ?
C18 H18 1.0000 . ?
C19 C20 1.536(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.538(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3958(16) . ?
C22 C27 1.3978(16) . ?
C22 S1 1.7883(12) . ?
C23 C24 1.3925(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3869(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 S1 2.0657(13) . ?
N1 Zn1 2.0998(13) . ?
N2 N3 1.3486(12) . ?
N2 Zn1 2.2508(9) . ?
S1 Zn1 2.3510(3) . ?

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
C2 C1 C2 119.97(14) . 2 ?
C2 C1 H1 120.0 . . ?
C2 C1 H1 120.0 2 . ?
C1 C2 C3 118.46(11) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
N1 C3 C2 121.47(10) . . ?
N1 C3 C4 114.45(9) . . ?
C2 C3 C4 124.06(10) . . ?
N2 C4 C5 110.46(9) . . ?
N2 C4 C3 117.18(9) . . ?
C5 C4 C3 132.33(10) . . ?
C6 C5 C4 105.73(9) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N3 C6 C5 106.09(9) . . ?
N3 C6 C7 124.52(9) . . ?
C5 C6 C7 129.39(10) . . ?
C6 C7 C9 108.60(9) . . ?
C6 C7 C10 110.43(10) . . ?
C9 C7 C10 107.10(11) . . ?
C6 C7 C8 111.15(10) . . ?
C9 C7 C8 107.09(10) . . ?
C10 C7 C8 112.26(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 111.96(9) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 115.02(9) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 B1 113.70(9) . . ?
C12 C13 H13A 108.8 . . ?
B1 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
B1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C21 C14 C15 112.65(10) . . ?
C21 C14 B1 113.17(10) . . ?
C15 C14 B1 105.90(9) . . ?
C21 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
B1 C14 H14 108.3 . . ?
C16 C15 C14 115.04(11) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 115.08(11) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 115.82(11) . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 112.72(11) . . ?
C19 C18 B1 112.04(10) . . ?
C17 C18 B1 106.62(10) . . ?
C19 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
B1 C18 H18 108.4 . . ?
C20 C19 C18 115.23(11) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 114.74(11) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C14 115.30(11) . . ?
C20 C21 H21A 108.4 . . ?
C14 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C14 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 118.89(11) . . ?
C23 C22 S1 124.26(9) . . ?
C27 C22 S1 116.60(9) . . ?
C24 C23 C22 119.94(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.68(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.63(12) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.90(13) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.94(12) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C18 B1 C13 116.78(10) . . ?
C18 B1 C14 105.86(9) . . ?
C13 B1 C14 114.23(10) . . ?
C18 B1 S1 108.71(8) . . ?
C13 B1 S1 106.52(7) . . ?
C14 B1 S1 103.91(8) . . ?
C3 N1 C3 120.16(13) . 2 ?
C3 N1 Zn1 119.92(6) . . ?
C3 N1 Zn1 119.92(6) 2 . ?
C4 N2 N3 106.16(9) . . ?
C4 N2 Zn1 113.23(7) . . ?
N3 N2 Zn1 139.97(7) . . ?
N2 N3 C6 111.55(9) . . ?
N2 N3 C11 118.03(9) . . ?
C6 N3 C11 130.21(9) . . ?
C22 S1 B1 113.75(5) . . ?
C22 S1 Zn1 91.94(4) . . ?
B1 S1 Zn1 119.67(4) . . ?
N1 Zn1 N2 74.48(2) . . ?
N1 Zn1 N2 74.48(2) . 2 ?
N2 Zn1 N2 148.96(5) . 2 ?
N1 Zn1 S1 113.177(8) . 2 ?
N2 Zn1 S1 89.93(3) . 2 ?
N2 Zn1 S1 102.23(3) 2 2 ?
N1 Zn1 S1 113.177(8) . . ?
N2 Zn1 S1 102.23(3) . . ?
N2 Zn1 S1 89.93(3) 2 . ?
S1 Zn1 S1 133.646(16) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 0.01(8) 2 . . . ?
C1 C2 C3 N1 -0.03(16) . . . . ?
C1 C2 C3 C4 178.58(9) . . . . ?
N1 C3 C4 N2 5.81(14) . . . . ?
C2 C3 C4 N2 -172.89(11) . . . . ?
N1 C3 C4 C5 -175.97(11) . . . . ?
C2 C3 C4 C5 5.3(2) . . . . ?
N2 C4 C5 C6 0.53(13) . . . . ?
C3 C4 C5 C6 -177.79(11) . . . . ?
C4 C5 C6 N3 -0.15(12) . . . . ?
C4 C5 C6 C7 179.99(11) . . . . ?
N3 C6 C7 C9 178.38(11) . . . . ?
C5 C6 C7 C9 -1.79(17) . . . . ?
N3 C6 C7 C10 -64.46(14) . . . . ?
C5 C6 C7 C10 115.38(13) . . . . ?
N3 C6 C7 C8 60.82(15) . . . . ?
C5 C6 C7 C8 -119.34(13) . . . . ?
N3 C11 C12 C13 -53.54(13) . . . . ?
C11 C12 C13 B1 155.46(9) . . . . ?
C21 C14 C15 C16 -68.17(14) . . . . ?
B1 C14 C15 C16 56.03(14) . . . . ?
C14 C15 C16 C17 -42.18(17) . . . . ?
C15 C16 C17 C18 40.55(17) . . . . ?
C16 C17 C18 C19 70.20(15) . . . . ?
C16 C17 C18 B1 -53.14(14) . . . . ?
C17 C18 C19 C20 -66.84(15) . . . . ?
B1 C18 C19 C20 53.43(15) . . . . ?
C18 C19 C20 C21 -43.66(17) . . . . ?
C19 C20 C21 C14 41.63(17) . . . . ?
C15 C14 C21 C20 70.39(15) . . . . ?
B1 C14 C21 C20 -49.71(15) . . . . ?
C27 C22 C23 C24 -1.53(18) . . . . ?
S1 C22 C23 C24 172.47(10) . . . . ?
C22 C23 C24 C25 1.35(19) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C27 -1.1(2) . . . . ?
C25 C26 C27 C22 0.9(2) . . . . ?
C23 C22 C27 C26 0.42(18) . . . . ?
S1 C22 C27 C26 -174.03(10) . . . . ?
C19 C18 B1 C13 174.44(10) . . . . ?
C17 C18 B1 C13 -61.80(13) . . . . ?
C19 C18 B1 C14 -57.15(13) . . . . ?
C17 C18 B1 C14 66.62(12) . . . . ?
C19 C18 B1 S1 53.96(12) . . . . ?
C17 C18 B1 S1 177.73(8) . . . . ?
C12 C13 B1 C18 171.64(10) . . . . ?
C12 C13 B1 C14 47.38(13) . . . . ?
C12 C13 B1 S1 -66.73(10) . . . . ?
C21 C14 B1 C18 55.68(12) . . . . ?
C15 C14 B1 C18 -68.19(11) . . . . ?
C21 C14 B1 C13 -174.41(10) . . . . ?
C15 C14 B1 C13 61.72(12) . . . . ?
C21 C14 B1 S1 -58.77(11) . . . . ?
C15 C14 B1 S1 177.36(8) . . . . ?
C2 C3 N1 C3 0.02(8) . . . 2 ?
C4 C3 N1 C3 -178.72(10) . . . 2 ?
C2 C3 N1 Zn1 -179.98(8) . . . . ?
C4 C3 N1 Zn1 1.28(10) . . . . ?
C5 C4 N2 N3 -0.69(12) . . . . ?
C3 C4 N2 N3 177.91(9) . . . . ?
C5 C4 N2 Zn1 172.02(7) . . . . ?
C3 C4 N2 Zn1 -9.38(12) . . . . ?
C4 N2 N3 C6 0.60(12) . . . . ?
Zn1 N2 N3 C6 -168.96(9) . . . . ?
C4 N2 N3 C11 -174.65(9) . . . . ?
Zn1 N2 N3 C11 15.79(17) . . . . ?
C5 C6 N3 N2 -0.28(12) . . . . ?
C7 C6 N3 N2 179.59(10) . . . . ?
C5 C6 N3 C11 174.24(11) . . . . ?
C7 C6 N3 C11 -5.89(18) . . . . ?
C12 C11 N3 N2 -49.14(14) . . . . ?
C12 C11 N3 C6 136.64(11) . . . . ?
C23 C22 S1 B1 40.86(12) . . . . ?
C27 C22 S1 B1 -145.02(9) . . . . ?
C23 C22 S1 Zn1 -82.93(10) . . . . ?
C27 C22 S1 Zn1 91.19(9) . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK2150_0m
_database_code_depnum_ccdc_archive 'CCDC 1884223'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H71 B2 Fe N7, C H2 Cl2'
_chemical_formula_sum            'C44 H73 B2 Cl2 Fe N7'
_chemical_formula_weight         848.46

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.4289(8)
_cell_length_b                   16.4289(8)
_cell_length_c                   16.7181(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4512.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      3.0056
_cell_measurement_theta_max      28.2673

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1939
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47133
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.477
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5321
_reflns_number_gt                4539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure was solved by isomorphous replacement based on the Zn-complex 
without the N-methyl CH3 group. 

The ligand side arm is disordered. The two disordered moieties were restrained 
to have similar geometries. Uij components of ADPs for disordered atoms closer 
to each other than 1.7 Angstrom were restrained to be similar. The nitrogen atoms 
N4 and N4B as well as the methyl atoms C22 and C22B were constrained to have each 
identical ADPs. Subject to these conditions the occupancy ratio refined to 0.852(5) 
to 0.148(5).  

The methylene chloride solvate molecule was refined as disordered over three
positions located around a two fold axis. The three disordered moieties were 
restrained to have similar geometries. Uij components of ADPs for disordered 
atoms closer to each other than 1.7 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy rates refined to 0.072(4), 0.770(4) 
and two times 0.0791(19) (related by two fold inversion).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+5.4853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5321
_refine_ls_number_parameters     420
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22361(4) 0.22361(4) 0.000000 0.0352(2) Uani 1 2 d S T P . .
N1 N 0.31693(19) 0.31693(19) 0.000000 0.0331(9) Uani 1 2 d S T P A .
N2 N 0.2002(2) 0.3054(2) 0.1113(2) 0.0378(8) Uani 1 1 d . . . . .
N3 N 0.1473(2) 0.3156(2) 0.1730(2) 0.0376(8) Uani 1 1 d D . . . .
C1 C 0.3181(2) 0.3742(2) 0.0575(2) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.3777(3) 0.4348(2) 0.0598(3) 0.0388(9) Uani 1 1 d . . . . .
H2 H 0.378356 0.474263 0.101296 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4357(2) 0.4357(2) 0.000000 0.0383(12) Uani 1 2 d S T P . .
H3 H 0.476625 0.476622 0.000002 0.046 Uiso 1 2 calc R U P . .
C4 C 0.2526(2) 0.3672(2) 0.1168(3) 0.0351(9) Uani 1 1 d . . . . .
C5 C 0.2338(3) 0.4173(2) 0.1821(2) 0.0360(8) Uani 1 1 d . . . . .
H5 H 0.262106 0.464741 0.198827 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1657(3) 0.3833(3) 0.2170(2) 0.0369(8) Uani 1 1 d . . . . .
C7 C 0.1202(3) 0.4121(3) 0.2909(3) 0.0417(10) Uani 1 1 d . . . . .
C8 C 0.1661(4) 0.4846(3) 0.3264(3) 0.0536(12) Uani 1 1 d . . . . .
H8A H 0.167323 0.529086 0.287345 0.080 Uiso 1 1 calc R U . . .
H8AB H 0.221890 0.468177 0.339355 0.080 Uiso 1 1 calc R U . . .
H8AC H 0.138478 0.502943 0.375093 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0343(3) 0.4413(4) 0.2693(3) 0.0593(15) Uani 1 1 d . . . . .
H9A H 0.002549 0.395492 0.248536 0.089 Uiso 1 1 calc R U . . .
H9AB H 0.037904 0.483901 0.228336 0.089 Uiso 1 1 calc R U . . .
H9AC H 0.007693 0.463311 0.317063 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1175(4) 0.3449(3) 0.3551(3) 0.0553(13) Uani 1 1 d . . . . .
H10A H 0.086643 0.298246 0.334650 0.083 Uiso 1 1 calc R U . . .
H10B H 0.090974 0.365924 0.403365 0.083 Uiso 1 1 calc R U . . .
H10C H 0.173049 0.327719 0.368032 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0831(4) 0.2535(4) 0.1845(5) 0.0415(18) Uani 0.852(5) 1 d D U P A 1
H11A H 0.036493 0.278155 0.213069 0.050 Uiso 0.852(5) 1 calc R U P A 1
H11B H 0.104708 0.208679 0.217954 0.050 Uiso 0.852(5) 1 calc R U P A 1
C12 C 0.0541(3) 0.2191(3) 0.1046(3) 0.0392(10) Uani 0.852(5) 1 d D U P A 1
H12A H 0.009844 0.179581 0.115106 0.047 Uiso 0.852(5) 1 calc R U P A 1
H12B H 0.099622 0.188848 0.079702 0.047 Uiso 0.852(5) 1 calc R U P A 1
C13 C 0.0228(3) 0.2825(3) 0.0442(3) 0.0386(11) Uani 0.852(5) 1 d D U P A 1
H13A H 0.053806 0.333636 0.051874 0.046 Uiso 0.852(5) 1 calc R U P A 1
H13B H -0.034966 0.294283 0.056259 0.046 Uiso 0.852(5) 1 calc R U P A 1
B1 B 0.0299(3) 0.2557(4) -0.0492(4) 0.0403(12) Uani 0.852(5) 1 d D U P A 1
N4 N 0.1266(6) 0.2639(6) -0.0727(6) 0.0408(10) Uani 0.852(5) 1 d D U P A 1
H4 H 0.132678 0.233372 -0.124098 0.049 Uiso 0.852(5) 1 calc R U P A 1
C22 C 0.1516(6) 0.3489(5) -0.0915(6) 0.053(2) Uani 0.852(5) 1 d D U P A 1
H22A H 0.113268 0.372626 -0.129891 0.079 Uiso 0.852(5) 1 calc R U P A 1
H22B H 0.206406 0.348691 -0.114633 0.079 Uiso 0.852(5) 1 calc R U P A 1
H22C H 0.151599 0.381380 -0.042311 0.079 Uiso 0.852(5) 1 calc R U P A 1
C14 C 0.0000(4) 0.1622(4) -0.0672(5) 0.0440(14) Uani 0.852(5) 1 d D U P A 1
H14 H 0.034828 0.124374 -0.035245 0.053 Uiso 0.852(5) 1 calc R U P A 1
C15 C -0.0893(3) 0.1540(4) -0.0372(4) 0.0491(13) Uani 0.852(5) 1 d D U P A 1
H15A H -0.108504 0.098052 -0.048656 0.059 Uiso 0.852(5) 1 calc R U P A 1
H15B H -0.089916 0.161317 0.021551 0.059 Uiso 0.852(5) 1 calc R U P A 1
C16 C -0.1495(3) 0.2146(4) -0.0746(4) 0.0519(14) Uani 0.852(5) 1 d D U P A 1
H16A H -0.165257 0.194115 -0.128069 0.062 Uiso 0.852(5) 1 calc R U P A 1
H16B H -0.199262 0.215791 -0.041194 0.062 Uiso 0.852(5) 1 calc R U P A 1
C17 C -0.1181(3) 0.3017(4) -0.0837(4) 0.0503(15) Uani 0.852(5) 1 d D U P A 1
H17A H -0.126073 0.330239 -0.032118 0.060 Uiso 0.852(5) 1 calc R U P A 1
H17B H -0.152290 0.329713 -0.123971 0.060 Uiso 0.852(5) 1 calc R U P A 1
C18 C -0.0278(4) 0.3116(5) -0.1086(4) 0.0488(17) Uani 0.852(5) 1 d D U P A 1
H18 H -0.012107 0.370067 -0.102065 0.059 Uiso 0.852(5) 1 calc R U P A 1
C19 C -0.0153(4) 0.2874(5) -0.1968(4) 0.0581(17) Uani 0.852(5) 1 d D U P A 1
H19A H -0.052392 0.320709 -0.230069 0.070 Uiso 0.852(5) 1 calc R U P A 1
H19B H 0.041067 0.301653 -0.212196 0.070 Uiso 0.852(5) 1 calc R U P A 1
C20 C -0.0295(5) 0.1981(6) -0.2173(5) 0.068(2) Uani 0.852(5) 1 d D U P A 1
H20A H -0.005336 0.186704 -0.270348 0.081 Uiso 0.852(5) 1 calc R U P A 1
H20B H -0.088786 0.188242 -0.221173 0.081 Uiso 0.852(5) 1 calc R U P A 1
C21 C 0.0072(4) 0.1384(4) -0.1554(4) 0.0552(15) Uani 0.852(5) 1 d D U P A 1
H21A H -0.019466 0.084883 -0.162608 0.066 Uiso 0.852(5) 1 calc R U P A 1
H21B H 0.065604 0.131280 -0.168032 0.066 Uiso 0.852(5) 1 calc R U P A 1
C11B C 0.0725(18) 0.2665(18) 0.171(3) 0.040(5) Uani 0.148(5) 1 d D U P A 2
H11C H 0.031202 0.293353 0.136898 0.047 Uiso 0.148(5) 1 calc R U P A 2
H11D H 0.049916 0.261130 0.225669 0.047 Uiso 0.148(5) 1 calc R U P A 2
C12B C 0.0930(16) 0.1828(16) 0.1375(18) 0.041(4) Uani 0.148(5) 1 d D U P A 2
H12C H 0.042197 0.150346 0.137030 0.049 Uiso 0.148(5) 1 calc R U P A 2
H12D H 0.109791 0.190084 0.081073 0.049 Uiso 0.148(5) 1 calc R U P A 2
C13B C 0.1580(15) 0.1322(15) 0.1786(16) 0.042(5) Uani 0.148(5) 1 d D U P A 2
H13C H 0.131203 0.099507 0.220854 0.050 Uiso 0.148(5) 1 calc R U P A 2
H13D H 0.195988 0.170020 0.205696 0.050 Uiso 0.148(5) 1 calc R U P A 2
B1B B 0.2119(16) 0.0704(14) 0.1235(16) 0.046(4) Uani 0.148(5) 1 d D U P A 2
N4B N 0.269(3) 0.129(4) 0.068(3) 0.0408(10) Uani 0.148(5) 1 d D U P A 2
H4B H 0.291799 0.090714 0.026839 0.049 Uiso 0.148(5) 1 calc R U P A 2
C22B C 0.343(3) 0.161(4) 0.109(4) 0.053(2) Uani 0.148(5) 1 d D U P A 2
H22D H 0.370373 0.116650 0.137216 0.079 Uiso 0.148(5) 1 calc R U P A 2
H22E H 0.326743 0.203112 0.147493 0.079 Uiso 0.148(5) 1 calc R U P A 2
H22F H 0.380018 0.184733 0.069415 0.079 Uiso 0.148(5) 1 calc R U P A 2
C14B C 0.161(2) 0.0083(19) 0.066(2) 0.049(6) Uani 0.148(5) 1 d D U P A 2
H14B H 0.128521 0.042023 0.027248 0.059 Uiso 0.148(5) 1 calc R U P A 2
C15B C 0.0998(17) -0.040(2) 0.1187(18) 0.057(6) Uani 0.148(5) 1 d D U P A 2
H15C H 0.060878 -0.001008 0.142884 0.068 Uiso 0.148(5) 1 calc R U P A 2
H15D H 0.068304 -0.077331 0.084094 0.068 Uiso 0.148(5) 1 calc R U P A 2
C16B C 0.140(2) -0.090(2) 0.186(2) 0.063(6) Uani 0.148(5) 1 d D U P A 2
H16C H 0.098010 -0.102969 0.226862 0.076 Uiso 0.148(5) 1 calc R U P A 2
H16D H 0.159254 -0.142224 0.163611 0.076 Uiso 0.148(5) 1 calc R U P A 2
C17B C 0.211(2) -0.050(3) 0.229(2) 0.065(7) Uani 0.148(5) 1 d D U P A 2
H17C H 0.246400 -0.093183 0.250829 0.078 Uiso 0.148(5) 1 calc R U P A 2
H17D H 0.189326 -0.018721 0.274845 0.078 Uiso 0.148(5) 1 calc R U P A 2
C18B C 0.2663(18) 0.0089(18) 0.1800(19) 0.059(6) Uani 0.148(5) 1 d D U P A 2
H18B H 0.300465 0.041766 0.217521 0.071 Uiso 0.148(5) 1 calc R U P A 2
C19B C 0.322(2) -0.042(3) 0.126(2) 0.059(7) Uani 0.148(5) 1 d D U P A 2
H19C H 0.359276 -0.004828 0.097130 0.070 Uiso 0.148(5) 1 calc R U P A 2
H19D H 0.356238 -0.077480 0.160235 0.070 Uiso 0.148(5) 1 calc R U P A 2
C20B C 0.281(2) -0.097(2) 0.063(2) 0.061(7) Uani 0.148(5) 1 d D U P A 2
H20C H 0.256692 -0.144695 0.089889 0.073 Uiso 0.148(5) 1 calc R U P A 2
H20D H 0.322743 -0.116943 0.024821 0.073 Uiso 0.148(5) 1 calc R U P A 2
C21B C 0.2143(17) -0.0491(18) 0.0171(16) 0.050(6) Uani 0.148(5) 1 d D U P A 2
H21C H 0.241198 -0.016867 -0.025401 0.060 Uiso 0.148(5) 1 calc R U P A 2
H21D H 0.178444 -0.089123 -0.009675 0.060 Uiso 0.148(5) 1 calc R U P A 2
C23 C 0.439(2) 0.561(2) 0.250000 0.119(9) Uani 0.072(4) 2 d DS TU P B 1
H23A H 0.432587 0.504432 0.230781 0.143 Uiso 0.0359(19) 1 calc R U P B 1
H23B H 0.495568 0.567413 0.269219 0.143 Uiso 0.0359(19) 1 calc R U P B 1
Cl1 Cl 0.423(3) 0.627(2) 0.1697(10) 0.122(8) Uani 0.072(4) 1 d D U P B 1
C23B C 0.3223(6) 0.6777(6) 0.250000 0.112(5) Uani 0.770(4) 2 d DS TU P C 2
H23C H 0.330905 0.736667 0.258612 0.134 Uiso 0.385(2) 1 calc R U P C 2
H23D H 0.263333 0.669095 0.241388 0.134 Uiso 0.385(2) 1 calc R U P C 2
Cl1B Cl 0.3738(3) 0.6492(2) 0.1631(3) 0.1405(17) Uani 0.770(4) 1 d D U P C 2
C24 C 0.388(4) 0.662(4) 0.220(5) 0.120(7) Uani 0.0791(19) 1 d D U P D -33
H24A H 0.436718 0.696448 0.227759 0.144 Uiso 0.0791(19) 1 calc R U P D -33
H24B H 0.386079 0.645524 0.163261 0.144 Uiso 0.0791(19) 1 calc R U P D -33
Cl2 Cl 0.301(2) 0.719(2) 0.242(4) 0.127(10) Uani 0.0791(19) 1 d D U P D -33
Cl3 Cl 0.3982(19) 0.5745(17) 0.279(2) 0.115(9) Uani 0.0791(19) 1 d D U P D -33


_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 N4B 2.06(5) . ?
Fe1 N4B 2.06(5) 7 ?
Fe1 N4 2.111(9) . ?
Fe1 N4 2.111(9) 7 ?
Fe1 N1 2.168(5) . ?
Fe1 N2 2.327(4) 7 ?
Fe1 N2 2.327(3) . ?
N1 C1 1.345(4) 7 ?
N1 C1 1.345(4) . ?
N2 C4 1.334(5) . ?
N2 N3 1.360(5) . ?
N3 C6 1.367(5) . ?
N3 C11B 1.47(2) . ?
N3 C11 1.480(7) . ?
C1 C2 1.398(6) . ?
C1 C4 1.468(6) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.520(6) . ?
C7 C8 1.528(7) . ?
C7 C9 1.533(7) . ?
C7 C10 1.540(7) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.539(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.627(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B1 N4 1.641(11) . ?
B1 C14 1.641(9) . ?
B1 C18 1.653(9) . ?
N4 C22 1.489(8) . ?
N4 H4 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 C21 1.530(11) . ?
C14 C15 1.557(9) . ?
C14 H14 1.0000 . ?
C15 C16 1.535(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.549(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.541(9) . ?
C18 H18 1.0000 . ?
C19 C20 1.523(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.547(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11B C12B 1.52(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.52(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B B1B 1.63(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
B1B N4B 1.64(3) . ?
B1B C14B 1.64(2) . ?
B1B C18B 1.65(2) . ?
N4B C22B 1.49(3) . ?
N4B H4B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C14B C21B 1.52(3) . ?
C14B C15B 1.56(3) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.55(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.52(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.55(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.54(2) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.53(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.56(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C23 Cl1 1.747(16) 8_665 ?
C23 Cl1 1.747(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23B Cl1B 1.744(8) 8_665 ?
C23B Cl1B 1.744(8) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24 Cl2 1.746(16) . ?
C24 Cl3 1.747(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
N4B Fe1 N4B 148(2) . 7 ?
N4B Fe1 N4 3.2(17) . 7 ?
N4B Fe1 N4 145.6(10) 7 7 ?
N4 Fe1 N4 143.6(4) . 7 ?
N4B Fe1 N1 106.1(11) . . ?
N4B Fe1 N1 106.1(11) 7 . ?
N4 Fe1 N1 108.2(2) . . ?
N4 Fe1 N1 108.2(2) 7 . ?
N4B Fe1 N2 96.0(18) . 7 ?
N4B Fe1 N2 93(2) 7 7 ?
N4 Fe1 N2 91.6(3) . 7 ?
N4 Fe1 N2 98.9(3) 7 7 ?
N1 Fe1 N2 73.05(9) . 7 ?
N4B Fe1 N2 93(2) . . ?
N4B Fe1 N2 96.0(18) 7 . ?
N4 Fe1 N2 98.9(3) . . ?
N4 Fe1 N2 91.6(3) 7 . ?
N1 Fe1 N2 73.04(9) . . ?
N2 Fe1 N2 146.09(17) 7 . ?
C1 N1 C1 119.4(5) 7 . ?
C1 N1 Fe1 120.3(2) 7 . ?
C1 N1 Fe1 120.3(2) . . ?
C4 N2 N3 105.4(3) . . ?
C4 N2 Fe1 112.8(3) . . ?
N3 N2 Fe1 141.6(3) . . ?
N2 N3 C6 111.6(3) . . ?
N2 N3 C11B 116.7(18) . . ?
C6 N3 C11B 130.0(16) . . ?
N2 N3 C11 117.9(4) . . ?
C6 N3 C11 130.4(4) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 C4 114.7(4) . . ?
C2 C1 C4 123.4(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C2 120.6(5) . 7 ?
C2 C3 H3 119.7 . . ?
C2 C3 H3 119.7 7 . ?
N2 C4 C5 111.0(4) . . ?
N2 C4 C1 119.1(4) . . ?
C5 C4 C1 129.9(4) . . ?
C6 C5 C4 105.7(4) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N3 C6 C5 106.2(3) . . ?
N3 C6 C7 125.7(4) . . ?
C5 C6 C7 128.1(4) . . ?
C6 C7 C8 108.4(4) . . ?
C6 C7 C9 111.0(4) . . ?
C8 C7 C9 107.6(4) . . ?
C6 C7 C10 110.9(4) . . ?
C8 C7 C10 107.7(4) . . ?
C9 C7 C10 111.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
C7 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C7 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 111.4(5) . . ?
N3 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 115.3(5) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 B1 115.0(4) . . ?
C12 C13 H13A 108.5 . . ?
B1 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
B1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 B1 N4 106.1(5) . . ?
C13 B1 C14 114.1(5) . . ?
N4 B1 C14 108.8(6) . . ?
C13 B1 C18 112.6(5) . . ?
N4 B1 C18 111.5(5) . . ?
C14 B1 C18 103.8(5) . . ?
C22 N4 B1 113.2(8) . . ?
C22 N4 Fe1 101.9(5) . . ?
B1 N4 Fe1 124.6(6) . . ?
C22 N4 H4 105.2 . . ?
B1 N4 H4 105.2 . . ?
Fe1 N4 H4 105.2 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C14 C15 111.1(6) . . ?
C21 C14 B1 113.1(6) . . ?
C15 C14 B1 107.7(6) . . ?
C21 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
B1 C14 H14 108.2 . . ?
C16 C15 C14 114.8(5) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 115.5(5) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 116.6(5) . . ?
C16 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C17 111.0(6) . . ?
C19 C18 B1 110.7(5) . . ?
C17 C18 B1 109.3(5) . . ?
C19 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
B1 C18 H18 108.6 . . ?
C20 C19 C18 116.3(6) . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 113.6(6) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C14 C21 C20 116.9(6) . . ?
C14 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C14 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N3 C11B C12B 109(2) . . ?
N3 C11B H11C 110.0 . . ?
C12B C11B H11C 110.0 . . ?
N3 C11B H11D 110.0 . . ?
C12B C11B H11D 110.0 . . ?
H11C C11B H11D 108.3 . . ?
C13B C12B C11B 119(3) . . ?
C13B C12B H12C 107.6 . . ?
C11B C12B H12C 107.6 . . ?
C13B C12B H12D 107.6 . . ?
C11B C12B H12D 107.6 . . ?
H12C C12B H12D 107.0 . . ?
C12B C13B B1B 118(2) . . ?
C12B C13B H13C 107.9 . . ?
B1B C13B H13C 107.9 . . ?
C12B C13B H13D 107.9 . . ?
B1B C13B H13D 107.9 . . ?
H13C C13B H13D 107.2 . . ?
C13B B1B N4B 106(3) . . ?
C13B B1B C14B 116(2) . . ?
N4B B1B C14B 109(2) . . ?
C13B B1B C18B 110.6(19) . . ?
N4B B1B C18B 112(2) . . ?
C14B B1B C18B 103.6(19) . . ?
C22B N4B B1B 114(3) . . ?
C22B N4B Fe1 106(4) . . ?
B1B N4B Fe1 123(3) . . ?
C22B N4B H4B 103.6 . . ?
B1B N4B H4B 103.6 . . ?
Fe1 N4B H4B 103.6 . . ?
N4B C22B H22D 109.5 . . ?
N4B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N4B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C14B C15B 111(2) . . ?
C21B C14B B1B 114(2) . . ?
C15B C14B B1B 108(2) . . ?
C21B C14B H14B 107.8 . . ?
C15B C14B H14B 107.8 . . ?
B1B C14B H14B 107.8 . . ?
C16B C15B C14B 114(2) . . ?
C16B C15B H15C 108.7 . . ?
C14B C15B H15C 108.7 . . ?
C16B C15B H15D 108.7 . . ?
C14B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C17B C16B C15B 116(2) . . ?
C17B C16B H16C 108.3 . . ?
C15B C16B H16C 108.3 . . ?
C17B C16B H16D 108.3 . . ?
C15B C16B H16D 108.3 . . ?
H16C C16B H16D 107.4 . . ?
C16B C17B C18B 118(3) . . ?
C16B C17B H17C 107.7 . . ?
C18B C17B H17C 107.7 . . ?
C16B C17B H17D 107.7 . . ?
C18B C17B H17D 107.7 . . ?
H17C C17B H17D 107.1 . . ?
C19B C18B C17B 109(3) . . ?
C19B C18B B1B 109(2) . . ?
C17B C18B B1B 111(2) . . ?
C19B C18B H18B 109.4 . . ?
C17B C18B H18B 109.4 . . ?
B1B C18B H18B 109.4 . . ?
C20B C19B C18B 117(3) . . ?
C20B C19B H19C 107.9 . . ?
C18B C19B H19C 107.9 . . ?
C20B C19B H19D 107.9 . . ?
C18B C19B H19D 107.9 . . ?
H19C C19B H19D 107.2 . . ?
C19B C20B C21B 111(2) . . ?
C19B C20B H20C 109.5 . . ?
C21B C20B H20C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C21B C20B H20D 109.5 . . ?
H20C C20B H20D 108.1 . . ?
C14B C21B C20B 117(2) . . ?
C14B C21B H21C 108.0 . . ?
C20B C21B H21C 108.0 . . ?
C14B C21B H21D 108.0 . . ?
C20B C21B H21D 108.0 . . ?
H21C C21B H21D 107.2 . . ?
Cl1 C23 Cl1 114.1(18) 8_665 . ?
Cl1 C23 H23A 108.7 8_665 . ?
Cl1 C23 H23A 108.7 . . ?
Cl1 C23 H23B 108.7 8_665 . ?
Cl1 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
Cl1B C23B Cl1B 115.6(8) 8_665 . ?
Cl1B C23B H23C 108.4 8_665 . ?
Cl1B C23B H23C 108.4 . . ?
Cl1B C23B H23D 108.4 8_665 . ?
Cl1B C23B H23D 108.4 . . ?
H23C C23B H23D 107.4 . . ?
Cl2 C24 Cl3 113.9(16) . . ?
Cl2 C24 H24A 108.8 . . ?
Cl3 C24 H24A 108.8 . . ?
Cl2 C24 H24B 108.8 . . ?
Cl3 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 Cl2 H23C 93(3) . 8_665 ?
C24 Cl2 H23D 73(5) . 8_665 ?
H23C Cl2 H23D 146.3 8_665 8_665 ?
C24 Cl3 H23A 96(3) . 8_665 ?
C24 Cl3 H23B 111(3) . 8_665 ?
H23A Cl3 H23B 61.4 8_665 8_665 ?

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
C4 N2 N3 C6 0.2(5) . . . . ?
Fe1 N2 N3 C6 -174.9(3) . . . . ?
C4 N2 N3 C11B 167(2) . . . . ?
Fe1 N2 N3 C11B -8(2) . . . . ?
C4 N2 N3 C11 -177.6(5) . . . . ?
Fe1 N2 N3 C11 7.4(7) . . . . ?
C1 N1 C1 C2 -0.6(3) 7 . . . ?
Fe1 N1 C1 C2 179.4(3) . . . . ?
C1 N1 C1 C4 179.8(4) 7 . . . ?
Fe1 N1 C1 C4 -0.2(4) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
C4 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C2 -0.5(3) . . . 7 ?
N3 N2 C4 C5 0.2(5) . . . . ?
Fe1 N2 C4 C5 176.9(3) . . . . ?
N3 N2 C4 C1 -179.5(4) . . . . ?
Fe1 N2 C4 C1 -2.8(5) . . . . ?
N1 C1 C4 N2 2.2(6) . . . . ?
C2 C1 C4 N2 -177.5(4) . . . . ?
N1 C1 C4 C5 -177.5(4) . . . . ?
C2 C1 C4 C5 2.9(7) . . . . ?
N2 C4 C5 C6 -0.5(5) . . . . ?
C1 C4 C5 C6 179.2(4) . . . . ?
N2 N3 C6 C5 -0.5(5) . . . . ?
C11B N3 C6 C5 -165(3) . . . . ?
C11 N3 C6 C5 176.9(5) . . . . ?
N2 N3 C6 C7 -178.9(4) . . . . ?
C11B N3 C6 C7 17(3) . . . . ?
C11 N3 C6 C7 -1.5(8) . . . . ?
C4 C5 C6 N3 0.6(5) . . . . ?
C4 C5 C6 C7 178.9(4) . . . . ?
N3 C6 C7 C8 174.1(4) . . . . ?
C5 C6 C7 C8 -3.9(6) . . . . ?
N3 C6 C7 C9 -68.0(6) . . . . ?
C5 C6 C7 C9 114.0(5) . . . . ?
N3 C6 C7 C10 56.2(6) . . . . ?
C5 C6 C7 C10 -121.9(5) . . . . ?
N2 N3 C11 C12 -34.2(7) . . . . ?
C6 N3 C11 C12 148.5(5) . . . . ?
N3 C11 C12 C13 -56.0(6) . . . . ?
C11 C12 C13 B1 154.1(5) . . . . ?
C12 C13 B1 N4 -74.9(6) . . . . ?
C12 C13 B1 C14 44.9(6) . . . . ?
C12 C13 B1 C18 162.9(5) . . . . ?
C13 B1 N4 C22 -80.8(7) . . . . ?
C14 B1 N4 C22 156.0(7) . . . . ?
C18 B1 N4 C22 42.1(9) . . . . ?
C13 B1 N4 Fe1 43.9(8) . . . . ?
C14 B1 N4 Fe1 -79.3(8) . . . . ?
C18 B1 N4 Fe1 166.8(6) . . . . ?
C13 B1 C14 C21 179.9(5) . . . . ?
N4 B1 C14 C21 -61.8(7) . . . . ?
C18 B1 C14 C21 57.0(6) . . . . ?
C13 B1 C14 C15 56.7(6) . . . . ?
N4 B1 C14 C15 174.9(5) . . . . ?
C18 B1 C14 C15 -66.3(6) . . . . ?
C21 C14 C15 C16 -67.2(7) . . . . ?
B1 C14 C15 C16 57.3(7) . . . . ?
C14 C15 C16 C17 -41.7(8) . . . . ?
C15 C16 C17 C18 38.5(9) . . . . ?
C16 C17 C18 C19 71.7(8) . . . . ?
C16 C17 C18 B1 -50.7(8) . . . . ?
C13 B1 C18 C19 176.7(5) . . . . ?
N4 B1 C18 C19 57.6(8) . . . . ?
C14 B1 C18 C19 -59.4(7) . . . . ?
C13 B1 C18 C17 -60.8(7) . . . . ?
N4 B1 C18 C17 -179.9(6) . . . . ?
C14 B1 C18 C17 63.1(7) . . . . ?
C17 C18 C19 C20 -65.6(8) . . . . ?
B1 C18 C19 C20 55.9(8) . . . . ?
C18 C19 C20 C21 -42.9(9) . . . . ?
C15 C14 C21 C20 71.8(8) . . . . ?
B1 C14 C21 C20 -49.6(8) . . . . ?
C19 C20 C21 C14 39.3(9) . . . . ?
N2 N3 C11B C12B 37(4) . . . . ?
C6 N3 C11B C12B -159.2(18) . . . . ?
N3 C11B C12B C13B 57(4) . . . . ?
C11B C12B C13B B1B -149(3) . . . . ?
C12B C13B B1B N4B 69(3) . . . . ?
C12B C13B B1B C14B -52(3) . . . . ?
C12B C13B B1B C18B -169(2) . . . . ?
C13B B1B N4B C22B 80(6) . . . . ?
C14B B1B N4B C22B -154(5) . . . . ?
C18B B1B N4B C22B -40(6) . . . . ?
C13B B1B N4B Fe1 -51(4) . . . . ?
C14B B1B N4B Fe1 74(5) . . . . ?
C18B B1B N4B Fe1 -172(3) . . . . ?
C13B B1B C14B C21B -179(2) . . . . ?
N4B B1B C14B C21B 62(4) . . . . ?
C18B B1B C14B C21B -57(3) . . . . ?
C13B B1B C14B C15B -55(3) . . . . ?
N4B B1B C14B C15B -174(3) . . . . ?
C18B B1B C14B C15B 67(3) . . . . ?
C21B C14B C15B C16B 67(3) . . . . ?
B1B C14B C15B C16B -59(3) . . . . ?
C14B C15B C16B C17B 39(5) . . . . ?
C15B C16B C17B C18B -32(5) . . . . ?
C16B C17B C18B C19B -76(4) . . . . ?
C16B C17B C18B B1B 44(5) . . . . ?
C13B B1B C18B C19B -175(3) . . . . ?
N4B B1B C18B C19B -57(4) . . . . ?
C14B B1B C18B C19B 60(3) . . . . ?
C13B B1B C18B C17B 66(3) . . . . ?
N4B B1B C18B C17B -177(3) . . . . ?
C14B B1B C18B C17B -59(3) . . . . ?
C17B C18B C19B C20B 61(4) . . . . ?
B1B C18B C19B C20B -60(4) . . . . ?
C18B C19B C20B C21B 47(5) . . . . ?
C15B C14B C21B C20B -73(3) . . . . ?
B1B C14B C21B C20B 50(4) . . . . ?
C19B C20B C21B C14B -40(4) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_jk2200_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 1884231'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H36 K N2 O6, C41 H65 B2 Fe N5'
_chemical_formula_sum            'C59 H101 B2 Fe K N7 O6'
_chemical_formula_weight         1121.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.503(3)
_cell_length_b                   21.623(3)
_cell_length_c                   22.147(4)
_cell_angle_alpha                67.321(5)
_cell_angle_beta                 71.202(5)
_cell_angle_gamma                89.815(4)
_cell_volume                     8079(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.9857
_cell_measurement_theta_max      27.9829

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4459
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70366
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             70366
_reflns_number_gt                41234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystals under investigation were found to be slightly 
non-merohedrally twinned. The orientation matrices for the two 
components were identified using the program Cell_Now, with the 
two components being related by a 180 degree rotation around the 
real a-axis. 

Integration proofed problematic due to excessive multiple overlap
of reflections, resulting in large numbers of rejected reflections.
Attempts were made to adjust integration parameters to avoid excessive
rejections (through adjustments to integration queue size, blending of
profiles, integration box slicing and twin overlap parameters), which
led to less but still substantial numbers of rejected reflections.
With no complete data set obtainable through simultaneous integration
of both twin domains, the data were instead handled as if not twinned,
with only the major domain integrated, and converted into an hklf 5
type format hkl file after integration using the "Make HKLF5 File"
routine as implemented in WinGX. The twin law matrix was used as
obtained from WinGX and was as follows: 

180.0 degree rotation about   1.  0.  0. direct lattice direction:
[1.000    0.000    0.000]
[0.007   -1.000    0.000]
[0.732    0.000   -1.000]

The Overlap R1 and R2 values used were 0.55, i.e. reflections with a 
discriminator function less or equal to overlap radius of 0.55 were 
counted overlapped, all others as single. The discriminator function 
used was the "delta function on index non-integrality". No reflections 
were omitted.

The structure was solved using direct methods with the original 
hklf 4 type file and was refined using the hklf 5 type file, resulting 
in a final BASF value, after finalizing of structural model and other 
treatments (see below) of 0.098(2). This is thought to be underestimated 
due to the use of after integration creation of the hklf 5 type file.

No Rint value is obtainable for the hklf 5 type file using the WinGX
routine. The value from the refinement under omission of twinning is 
given instead. 


The cryptand ligands surrounding the potassium cations were found to be 
disordered. That around K1A was refined as disordered over two 
orientations, that around K1B as disordered over three orientations. All 
disordered moieties were restrained to have similar geometries. The bond 
distances of C52C to C53C and of C56B to C57B were restrained to a target 
value of 1.500(1) Angstrom. Uij components of ADPs for disordered atoms 
closer to each other than 1.7 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio refined to 0.839(5) to 
0.161(5) for the first cryptand, and that the rates of the second to 
0.194(4), 0.551(4) and 0.256(3). 

A mild anti bumping restraint was applied to avoid close H...H contacts 
for disordered atoms. 

In addition to disorder and the twinning, the structure also exhibits 
large volume sections consisting of highly disordered solvate or other 
small molecules. No satisfactory model for the solvate molecules 
could be developed, and the contribution of the solvate molecules 
was instead taken into account by reverse Fourier transform 
methods. The data were first detwinned (using the LIST 8 function 
of Shelxl2017) and then the cif and fcf files were subjected to the 
SQUEEZE routine as implemented in the program Platon. The resultant 
files were used in the further refinement. 
(Both the hklf 5 type HKL file and the detwinned FAB file are 
appended to this cif file). A volume of 2821 cubic Angstrom per unit 
cell (ca 35% of the cell volume) containing 388 electrons was 
corrected for.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2025P)²+20.2700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         70366
_refine_ls_number_parameters     2089
_refine_ls_number_restraints     3477
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.1316
_refine_ls_wR_factor_ref         0.4104
_refine_ls_wR_factor_gt          0.3677
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.83569(5) 0.62530(4) 0.17551(6) 0.0517(3) Uani 1 1 d . . . . .
K1A K 0.47216(8) 0.51120(8) 0.16737(10) 0.0646(5) Uani 1 1 d . . . . .
N1A N 0.7861(3) 0.7069(3) 0.1398(3) 0.0569(15) Uani 1 1 d . . . . .
N2A N 0.7871(3) 0.6495(3) 0.2645(3) 0.0565(15) Uani 1 1 d . . . . .
N3A N 0.7823(3) 0.6244(3) 0.3300(3) 0.0559(14) Uani 1 1 d . . . . .
N4A N 0.8577(3) 0.6460(3) 0.0674(3) 0.0568(15) Uani 1 1 d . . . . .
N5A N 0.8904(3) 0.6159(3) 0.0239(3) 0.0521(13) Uani 1 1 d . . . . .
C1A C 0.7505(4) 0.7371(3) 0.1827(4) 0.0543(17) Uani 1 1 d . . . . .
C2A C 0.7159(4) 0.7939(4) 0.1606(5) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.693146 0.814447 0.191543 0.082 Uiso 1 1 calc R U . . .
C3A C 0.7151(4) 0.8212(3) 0.0898(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.691906 0.859639 0.072694 0.079 Uiso 1 1 calc R U . . .
C4A C 0.7509(4) 0.7872(3) 0.0479(4) 0.0578(18) Uani 1 1 d . . . . .
H4A H 0.751534 0.802596 0.001330 0.069 Uiso 1 1 calc R U . . .
C5A C 0.7847(3) 0.7327(3) 0.0730(4) 0.0485(16) Uani 1 1 d . . . . .
C6A C 0.7529(4) 0.7053(3) 0.2515(4) 0.0582(18) Uani 1 1 d . . . . .
C7A C 0.7298(4) 0.7179(4) 0.3124(5) 0.069(2) Uani 1 1 d . . . . .
H7A H 0.706011 0.754845 0.317770 0.083 Uiso 1 1 calc R U . . .
C8A C 0.7483(4) 0.6665(4) 0.3630(4) 0.065(2) Uani 1 1 d . . . . .
C9A C 0.7425(5) 0.6590(4) 0.4346(5) 0.076(2) Uani 1 1 d . . . . .
C10A C 0.7036(7) 0.7140(5) 0.4504(5) 0.106(4) Uani 1 1 d . . . . .
H10A H 0.727019 0.758038 0.412434 0.159 Uiso 1 1 calc R U . . .
H10B H 0.706012 0.713081 0.494236 0.159 Uiso 1 1 calc R U . . .
H10C H 0.652302 0.706737 0.454814 0.159 Uiso 1 1 calc R U . . .
C11A C 0.6995(7) 0.5901(5) 0.4944(5) 0.114(4) Uani 1 1 d . . . . .
H11A H 0.657002 0.577595 0.485004 0.170 Uiso 1 1 calc R U . . .
H11B H 0.683099 0.594644 0.539040 0.170 Uiso 1 1 calc R U . . .
H11C H 0.731575 0.554897 0.496597 0.170 Uiso 1 1 calc R U . . .
C12A C 0.8194(6) 0.6663(6) 0.4394(6) 0.101(3) Uani 1 1 d . . . . .
H12A H 0.844437 0.628319 0.434072 0.152 Uiso 1 1 calc R U . . .
H12B H 0.814461 0.666153 0.484899 0.152 Uiso 1 1 calc R U . . .
H12C H 0.847962 0.708917 0.402237 0.152 Uiso 1 1 calc R U . . .
C13A C 0.8025(5) 0.5546(4) 0.3651(5) 0.092(3) Uani 1 1 d . . . . .
H13A H 0.813408 0.550647 0.406983 0.111 Uiso 1 1 calc R U . . .
H13B H 0.845703 0.545726 0.332493 0.111 Uiso 1 1 calc R U . . .
C14A C 0.7318(6) 0.5031(5) 0.3860(6) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.742095 0.456724 0.409592 0.110 Uiso 1 1 calc R U . . .
H14B H 0.691227 0.511899 0.420968 0.110 Uiso 1 1 calc R U . . .
C15A C 0.7048(5) 0.5033(4) 0.3305(5) 0.079(2) Uani 1 1 d . . . . .
H15A H 0.693760 0.549463 0.307592 0.095 Uiso 1 1 calc R U . . .
H15B H 0.657771 0.472714 0.353786 0.095 Uiso 1 1 calc R U . . .
C16A C 0.8017(5) 0.4219(4) 0.2913(5) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.830668 0.432632 0.316791 0.092 Uiso 1 1 calc R U . . .
C17A C 0.7457(5) 0.3567(4) 0.3436(5) 0.082(2) Uani 1 1 d . . . . .
H17A H 0.719983 0.362560 0.387132 0.099 Uiso 1 1 calc R U . . .
H17B H 0.773163 0.317852 0.355405 0.099 Uiso 1 1 calc R U . . .
C18A C 0.6869(5) 0.3393(5) 0.3155(5) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.709090 0.315405 0.285292 0.112 Uiso 1 1 calc R U . . .
H18B H 0.645602 0.307734 0.355737 0.112 Uiso 1 1 calc R U . . .
C19A C 0.6579(5) 0.3982(4) 0.2757(6) 0.089(3) Uani 1 1 d . . . . .
H19A H 0.618553 0.409479 0.309642 0.106 Uiso 1 1 calc R U . . .
H19B H 0.635008 0.384369 0.248173 0.106 Uiso 1 1 calc R U . . .
C20A C 0.7124(4) 0.4642(4) 0.2250(6) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.683361 0.501531 0.209300 0.104 Uiso 1 1 calc R U . . .
C21A C 0.7659(4) 0.4589(4) 0.1611(5) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.792108 0.504762 0.128259 0.089 Uiso 1 1 calc R U . . .
H21B H 0.737773 0.443911 0.137942 0.089 Uiso 1 1 calc R U . . .
C22A C 0.8249(4) 0.4093(4) 0.1740(4) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.802570 0.362129 0.190186 0.083 Uiso 1 1 calc R U . . .
H22B H 0.866182 0.420616 0.129565 0.083 Uiso 1 1 calc R U . . .
C23A C 0.8537(5) 0.4154(4) 0.2289(5) 0.076(2) Uani 1 1 d . . . . .
H23A H 0.877791 0.375010 0.245555 0.091 Uiso 1 1 calc R U . . .
H23B H 0.892116 0.455190 0.204722 0.091 Uiso 1 1 calc R U . . .
C24A C 0.8225(3) 0.6932(3) 0.0345(4) 0.0524(17) Uani 1 1 d . . . . .
C25A C 0.8319(3) 0.6943(3) -0.0302(4) 0.0531(17) Uani 1 1 d . . . . .
H25A H 0.812668 0.723236 -0.063665 0.064 Uiso 1 1 calc R U . . .
C26A C 0.8746(3) 0.6453(3) -0.0367(4) 0.0542(17) Uani 1 1 d . . . . .
C27A C 0.8959(4) 0.6171(4) -0.0938(5) 0.065(2) Uani 1 1 d . . . . .
C28A C 0.8660(5) 0.6604(5) -0.1498(5) 0.091(3) Uani 1 1 d . . . . .
H28A H 0.889814 0.707305 -0.170545 0.136 Uiso 1 1 calc R U . . .
H28B H 0.813121 0.658876 -0.128780 0.136 Uiso 1 1 calc R U . . .
H28C H 0.875879 0.642953 -0.186097 0.136 Uiso 1 1 calc R U . . .
C29A C 0.9773(4) 0.6188(5) -0.1245(5) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.988407 0.607094 -0.164889 0.118 Uiso 1 1 calc R U . . .
H29B H 0.994336 0.585975 -0.089273 0.118 Uiso 1 1 calc R U . . .
H29C H 1.002005 0.664235 -0.139219 0.118 Uiso 1 1 calc R U . . .
C30A C 0.8580(5) 0.5434(4) -0.0616(6) 0.086(3) Uani 1 1 d . . . . .
H30A H 0.805065 0.543000 -0.049841 0.129 Uiso 1 1 calc R U . . .
H30B H 0.868834 0.517333 -0.019286 0.129 Uiso 1 1 calc R U . . .
H30C H 0.876254 0.523060 -0.095419 0.129 Uiso 1 1 calc R U . . .
C31A C 0.9439(4) 0.5724(4) 0.0445(5) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.950267 0.539768 0.022422 0.086 Uiso 1 1 calc R U . . .
H31B H 0.924748 0.546306 0.095730 0.086 Uiso 1 1 calc R U . . .
C32A C 1.0175(4) 0.6119(4) 0.0240(5) 0.073(2) Uani 1 1 d . . . . .
H32A H 1.035752 0.637504 -0.027361 0.087 Uiso 1 1 calc R U . . .
H32B H 1.051639 0.578881 0.035066 0.087 Uiso 1 1 calc R U . . .
C33A C 1.0224(4) 0.6623(4) 0.0571(5) 0.070(2) Uani 1 1 d . . . . .
H33A H 0.992465 0.698176 0.041575 0.083 Uiso 1 1 calc R U . . .
H33B H 1.073755 0.684185 0.037195 0.083 Uiso 1 1 calc R U . . .
C34A C 1.0346(4) 0.5653(3) 0.1773(4) 0.0603(19) Uani 1 1 d . . . . .
H34A H 1.022028 0.530168 0.162187 0.072 Uiso 1 1 calc R U . . .
C35A C 1.0016(5) 0.5376(4) 0.2559(5) 0.079(3) Uani 1 1 d . . . . .
H35A H 1.028528 0.500492 0.275163 0.095 Uiso 1 1 calc R U . . .
H35B H 0.950575 0.517200 0.269811 0.095 Uiso 1 1 calc R U . . .
C36A C 1.0000(5) 0.5868(4) 0.2922(5) 0.086(3) Uani 1 1 d . . . . .
H36A H 1.047882 0.591479 0.297745 0.103 Uiso 1 1 calc R U . . .
H36B H 0.962161 0.567120 0.339419 0.103 Uiso 1 1 calc R U . . .
C37A C 0.9834(5) 0.6591(4) 0.2498(5) 0.081(2) Uani 1 1 d . . . . .
H37A H 0.929785 0.657693 0.261711 0.097 Uiso 1 1 calc R U . . .
H37B H 1.000139 0.691834 0.265129 0.097 Uiso 1 1 calc R U . . .
C38A C 1.0199(4) 0.6860(4) 0.1685(5) 0.075(2) Uani 1 1 d . . . . .
H38A H 0.998805 0.728033 0.148114 0.090 Uiso 1 1 calc R U . . .
C39A C 1.1033(4) 0.7063(4) 0.1424(5) 0.068(2) Uani 1 1 d . . . . .
H39A H 1.121037 0.732502 0.091183 0.082 Uiso 1 1 calc R U . . .
H39B H 1.113834 0.736178 0.163678 0.082 Uiso 1 1 calc R U . . .
C40A C 1.1456(4) 0.6455(4) 0.1596(4) 0.073(2) Uani 1 1 d . . . . .
H40A H 1.142636 0.630057 0.208801 0.088 Uiso 1 1 calc R U . . .
H40B H 1.197784 0.660626 0.129858 0.088 Uiso 1 1 calc R U . . .
C41A C 1.1172(4) 0.5831(4) 0.1489(6) 0.079(3) Uani 1 1 d . . . . .
H41A H 1.135165 0.593381 0.098395 0.095 Uiso 1 1 calc R U . . .
H41B H 1.138653 0.543044 0.172077 0.095 Uiso 1 1 calc R U . . .
B1A B 0.7542(6) 0.4823(5) 0.2699(6) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.790655 0.523199 0.235900 0.091 Uiso 1 1 calc R U . . .
B2A B 0.9967(5) 0.6334(4) 0.1433(6) 0.072(3) Uani 1 1 d . . . . .
H2A1 H 0.942310 0.621451 0.163854 0.087 Uiso 1 1 calc R U . . .
N6A N 0.3802(5) 0.3810(3) 0.2103(5) 0.077(2) Uani 0.839(5) 1 d D U P A 1
N7A N 0.5624(4) 0.6377(3) 0.1216(4) 0.0672(18) Uani 0.839(5) 1 d D U P A 1
O1A O 0.4130(4) 0.4237(3) 0.3108(4) 0.0707(17) Uani 0.839(5) 1 d D U P A 1
O2A O 0.5267(4) 0.5312(3) 0.2601(4) 0.0769(19) Uani 0.839(5) 1 d D U P A 1
O3A O 0.5275(4) 0.4163(4) 0.1125(4) 0.0853(19) Uani 0.839(5) 1 d D U P A 1
O4A O 0.5999(3) 0.5485(4) 0.0483(4) 0.0854(19) Uani 0.839(5) 1 d D U P A 1
O5A O 0.3415(4) 0.5102(3) 0.1352(5) 0.079(2) Uani 0.839(5) 1 d D U P A 1
O6A O 0.4101(3) 0.6308(3) 0.1267(4) 0.0672(18) Uani 0.839(5) 1 d D U P A 1
C42A C 0.3378(6) 0.3567(5) 0.2855(6) 0.086(3) Uani 0.839(5) 1 d D U P A 1
H42A H 0.313678 0.309975 0.302468 0.104 Uiso 0.839(5) 1 calc R U P A 1
H42B H 0.298956 0.385503 0.292292 0.104 Uiso 0.839(5) 1 calc R U P A 1
C43A C 0.3834(6) 0.3571(4) 0.3292(5) 0.082(3) Uani 0.839(5) 1 d D U P A 1
H43A H 0.352536 0.336783 0.379269 0.098 Uiso 0.839(5) 1 calc R U P A 1
H43B H 0.423380 0.329556 0.321842 0.098 Uiso 0.839(5) 1 calc R U P A 1
C44A C 0.4597(6) 0.4244(5) 0.3471(6) 0.075(2) Uani 0.839(5) 1 d D U P A 1
H44A H 0.501578 0.400603 0.333554 0.090 Uiso 0.839(5) 1 calc R U P A 1
H44B H 0.433046 0.399707 0.397775 0.090 Uiso 0.839(5) 1 calc R U P A 1
C45A C 0.4880(7) 0.4959(5) 0.3321(6) 0.078(2) Uani 0.839(5) 1 d D U P A 1
H45A H 0.446531 0.519487 0.347128 0.093 Uiso 0.839(5) 1 calc R U P A 1
H45B H 0.520682 0.494585 0.358625 0.093 Uiso 0.839(5) 1 calc R U P A 1
C46A C 0.5590(6) 0.5967(4) 0.2448(5) 0.075(2) Uani 0.839(5) 1 d D U P A 1
H46A H 0.589175 0.592763 0.274122 0.090 Uiso 0.839(5) 1 calc R U P A 1
H46B H 0.520051 0.624098 0.256131 0.090 Uiso 0.839(5) 1 calc R U P A 1
C47A C 0.6058(5) 0.6314(5) 0.1693(5) 0.073(2) Uani 0.839(5) 1 d D U P A 1
H47A H 0.646553 0.605385 0.158872 0.088 Uiso 0.839(5) 1 calc R U P A 1
H47B H 0.627055 0.677040 0.159909 0.088 Uiso 0.839(5) 1 calc R U P A 1
C48A C 0.4282(6) 0.3322(4) 0.1951(6) 0.082(2) Uani 0.839(5) 1 d D U P A 1
H48A H 0.453912 0.317146 0.229186 0.099 Uiso 0.839(5) 1 calc R U P A 1
H48B H 0.397456 0.291981 0.202066 0.099 Uiso 0.839(5) 1 calc R U P A 1
C49A C 0.4829(6) 0.3583(5) 0.1245(6) 0.086(3) Uani 0.839(5) 1 d D U P A 1
H49A H 0.513675 0.322937 0.118954 0.103 Uiso 0.839(5) 1 calc R U P A 1
H49B H 0.458056 0.370075 0.089741 0.103 Uiso 0.839(5) 1 calc R U P A 1
C50A C 0.5824(6) 0.4450(6) 0.0438(7) 0.094(3) Uani 0.839(5) 1 d D U P A 1
H50A H 0.559034 0.467068 0.008721 0.113 Uiso 0.839(5) 1 calc R U P A 1
H50B H 0.607439 0.408654 0.032956 0.113 Uiso 0.839(5) 1 calc R U P A 1
C51A C 0.6354(6) 0.4942(6) 0.0402(7) 0.094(3) Uani 0.839(5) 1 d D U P A 1
H51A H 0.656095 0.473374 0.077614 0.113 Uiso 0.839(5) 1 calc R U P A 1
H51B H 0.675840 0.510426 -0.005378 0.113 Uiso 0.839(5) 1 calc R U P A 1
C52A C 0.6528(6) 0.6007(6) 0.0379(6) 0.093(3) Uani 0.839(5) 1 d D U P A 1
H52A H 0.688550 0.617783 -0.010301 0.111 Uiso 0.839(5) 1 calc R U P A 1
H52B H 0.679596 0.582448 0.070728 0.111 Uiso 0.839(5) 1 calc R U P A 1
C53A C 0.6134(5) 0.6581(5) 0.0504(6) 0.081(3) Uani 0.839(5) 1 d D U P A 1
H53A H 0.650234 0.695676 0.039935 0.097 Uiso 0.839(5) 1 calc R U P A 1
H53B H 0.586311 0.675371 0.017652 0.097 Uiso 0.839(5) 1 calc R U P A 1
C54A C 0.3278(5) 0.3914(5) 0.1730(6) 0.080(2) Uani 0.839(5) 1 d D U P A 1
H54A H 0.291078 0.350328 0.196217 0.096 Uiso 0.839(5) 1 calc R U P A 1
H54B H 0.354487 0.396007 0.124868 0.096 Uiso 0.839(5) 1 calc R U P A 1
C55A C 0.2879(6) 0.4517(4) 0.1691(7) 0.080(3) Uani 0.839(5) 1 d D U P A 1
H55A H 0.254926 0.455170 0.142424 0.096 Uiso 0.839(5) 1 calc R U P A 1
H55B H 0.258202 0.447128 0.216626 0.096 Uiso 0.839(5) 1 calc R U P A 1
C56A C 0.3056(5) 0.5669(4) 0.1335(7) 0.085(3) Uani 0.839(5) 1 d D U P A 1
H56A H 0.280537 0.562677 0.181870 0.102 Uiso 0.839(5) 1 calc R U P A 1
H56B H 0.268055 0.568649 0.111906 0.102 Uiso 0.839(5) 1 calc R U P A 1
C57A C 0.3590(6) 0.6321(5) 0.0925(7) 0.073(3) Uani 0.839(5) 1 d D U P A 1
H57A H 0.385132 0.636351 0.044355 0.088 Uiso 0.839(5) 1 calc R U P A 1
H57B H 0.332235 0.671494 0.089948 0.088 Uiso 0.839(5) 1 calc R U P A 1
C58A C 0.4569(5) 0.6919(4) 0.0914(6) 0.077(2) Uani 0.839(5) 1 d D U P A 1
H58A H 0.428306 0.729535 0.092914 0.092 Uiso 0.839(5) 1 calc R U P A 1
H58B H 0.481229 0.699639 0.041852 0.092 Uiso 0.839(5) 1 calc R U P A 1
C59A C 0.5132(6) 0.6910(4) 0.1238(6) 0.077(2) Uani 0.839(5) 1 d D U P A 1
H59A H 0.488145 0.683782 0.173076 0.093 Uiso 0.839(5) 1 calc R U P A 1
H59B H 0.543685 0.735910 0.099505 0.093 Uiso 0.839(5) 1 calc R U P A 1
N6E N 0.4157(15) 0.3900(12) 0.1773(16) 0.082(4) Uani 0.161(5) 1 d D U P A 2
N7E N 0.5358(13) 0.6476(11) 0.1615(15) 0.069(4) Uani 0.161(5) 1 d D U P A 2
O1E O 0.416(2) 0.4112(13) 0.2986(13) 0.079(5) Uani 0.161(5) 1 d D U P A 2
O2E O 0.503(2) 0.5256(14) 0.2816(13) 0.078(5) Uani 0.161(5) 1 d D U P A 2
O3E O 0.5659(14) 0.4560(13) 0.0938(16) 0.090(4) Uani 0.161(5) 1 d D U P A 2
O4E O 0.6052(13) 0.5908(12) 0.0645(15) 0.087(4) Uani 0.161(5) 1 d D U P A 2
O5E O 0.3562(15) 0.5148(14) 0.121(2) 0.074(5) Uani 0.161(5) 1 d D U P A 2
O6E O 0.3911(15) 0.6303(13) 0.1436(19) 0.078(5) Uani 0.161(5) 1 d D U P A 2
C42E C 0.376(2) 0.342(2) 0.2498(17) 0.084(5) Uani 0.161(5) 1 d D U P A 2
H42I H 0.324363 0.349204 0.262996 0.101 Uiso 0.161(5) 1 calc R U P A 2
H42J H 0.377455 0.295088 0.251796 0.101 Uiso 0.161(5) 1 calc R U P A 2
C43E C 0.406(3) 0.3465(16) 0.301(2) 0.080(5) Uani 0.161(5) 1 d D U P A 2
H43I H 0.372303 0.316738 0.348324 0.096 Uiso 0.161(5) 1 calc R U P A 2
H43J H 0.453403 0.328985 0.294068 0.096 Uiso 0.161(5) 1 calc R U P A 2
C44E C 0.444(3) 0.4060(18) 0.350(2) 0.076(5) Uani 0.161(5) 1 d D U P A 2
H44I H 0.486986 0.381035 0.345723 0.091 Uiso 0.161(5) 1 calc R U P A 2
H44J H 0.406762 0.379685 0.396778 0.091 Uiso 0.161(5) 1 calc R U P A 2
C45E C 0.467(3) 0.473(2) 0.3466(18) 0.078(5) Uani 0.161(5) 1 d D U P A 2
H45I H 0.422665 0.489260 0.369963 0.093 Uiso 0.161(5) 1 calc R U P A 2
H45J H 0.499250 0.466796 0.374593 0.093 Uiso 0.161(5) 1 calc R U P A 2
C46E C 0.535(3) 0.5826(18) 0.284(2) 0.080(5) Uani 0.161(5) 1 d D U P A 2
H46I H 0.568478 0.568233 0.310216 0.096 Uiso 0.161(5) 1 calc R U P A 2
H46J H 0.495907 0.602551 0.308689 0.096 Uiso 0.161(5) 1 calc R U P A 2
C47E C 0.577(2) 0.636(2) 0.211(2) 0.075(5) Uani 0.161(5) 1 d D U P A 2
H47I H 0.586573 0.679616 0.214759 0.090 Uiso 0.161(5) 1 calc R U P A 2
H47J H 0.624769 0.622487 0.192144 0.090 Uiso 0.161(5) 1 calc R U P A 2
C48E C 0.4773(19) 0.3570(14) 0.150(2) 0.082(5) Uani 0.161(5) 1 d D U P A 2
H48I H 0.499827 0.336517 0.185802 0.098 Uiso 0.161(5) 1 calc R U P A 2
H48J H 0.457577 0.319814 0.141844 0.098 Uiso 0.161(5) 1 calc R U P A 2
C49E C 0.535(2) 0.4015(17) 0.084(2) 0.086(5) Uani 0.161(5) 1 d D U P A 2
H49I H 0.573988 0.374990 0.070436 0.103 Uiso 0.161(5) 1 calc R U P A 2
H49J H 0.514398 0.420114 0.046665 0.103 Uiso 0.161(5) 1 calc R U P A 2
C50E C 0.620(2) 0.5017(19) 0.0294(19) 0.093(5) Uani 0.161(5) 1 d D U P A 2
H50I H 0.596706 0.527492 -0.004519 0.112 Uiso 0.161(5) 1 calc R U P A 2
H50J H 0.655808 0.476506 0.008614 0.112 Uiso 0.161(5) 1 calc R U P A 2
C51E C 0.6567(18) 0.548(2) 0.048(3) 0.093(5) Uani 0.161(5) 1 d D U P A 2
H51I H 0.671128 0.521769 0.088678 0.112 Uiso 0.161(5) 1 calc R U P A 2
H51J H 0.701017 0.574908 0.008319 0.112 Uiso 0.161(5) 1 calc R U P A 2
C52E C 0.6447(17) 0.642(2) 0.072(3) 0.084(5) Uani 0.161(5) 1 d D U P A 2
H52I H 0.683872 0.669127 0.026863 0.101 Uiso 0.161(5) 1 calc R U P A 2
H52J H 0.667232 0.620703 0.107615 0.101 Uiso 0.161(5) 1 calc R U P A 2
C53E C 0.5905(19) 0.6858(16) 0.0929(18) 0.079(4) Uani 0.161(5) 1 d D U P A 2
H53I H 0.616515 0.724437 0.093835 0.094 Uiso 0.161(5) 1 calc R U P A 2
H53J H 0.565908 0.704013 0.058179 0.094 Uiso 0.161(5) 1 calc R U P A 2
C54E C 0.362(2) 0.3994(19) 0.140(3) 0.077(5) Uani 0.161(5) 1 d D U P A 2
H54I H 0.331502 0.355559 0.157717 0.092 Uiso 0.161(5) 1 calc R U P A 2
H54J H 0.389767 0.412643 0.089743 0.092 Uiso 0.161(5) 1 calc R U P A 2
C55E C 0.313(2) 0.4519(17) 0.148(4) 0.077(5) Uani 0.161(5) 1 d D U P A 2
H55I H 0.278650 0.454700 0.123600 0.092 Uiso 0.161(5) 1 calc R U P A 2
H55J H 0.285026 0.438955 0.198405 0.092 Uiso 0.161(5) 1 calc R U P A 2
C56E C 0.322(3) 0.5730(18) 0.105(4) 0.079(5) Uani 0.161(5) 1 d D U P A 2
H56I H 0.278195 0.568025 0.145495 0.094 Uiso 0.161(5) 1 calc R U P A 2
H56J H 0.304662 0.578022 0.065518 0.094 Uiso 0.161(5) 1 calc R U P A 2
C57E C 0.373(4) 0.636(2) 0.084(3) 0.074(5) Uani 0.161(5) 1 d D U P A 2
H57I H 0.418445 0.639884 0.045151 0.089 Uiso 0.161(5) 1 calc R U P A 2
H57J H 0.349717 0.676997 0.068778 0.089 Uiso 0.161(5) 1 calc R U P A 2
C58E C 0.425(3) 0.6909(16) 0.133(3) 0.073(5) Uani 0.161(5) 1 d D U P A 2
H58I H 0.387031 0.718816 0.145403 0.088 Uiso 0.161(5) 1 calc R U P A 2
H58J H 0.454302 0.715016 0.083120 0.088 Uiso 0.161(5) 1 calc R U P A 2
C59E C 0.4730(19) 0.6852(19) 0.174(2) 0.072(5) Uani 0.161(5) 1 d D U P A 2
H59I H 0.442661 0.663246 0.223955 0.086 Uiso 0.161(5) 1 calc R U P A 2
H59J H 0.492218 0.731542 0.164431 0.086 Uiso 0.161(5) 1 calc R U P A 2
Fe1B Fe 0.53600(5) 0.12671(4) 0.17418(5) 0.0497(3) Uani 1 1 d . . . . .
K1B K 0.09946(9) -0.01202(9) 0.82580(12) 0.0770(6) Uani 1 1 d . . . . .
N1B N 0.6110(3) 0.2083(3) 0.1384(3) 0.0551(14) Uani 1 1 d . . . . .
N2B N 0.5914(3) 0.1463(3) 0.0666(3) 0.0524(14) Uani 1 1 d . . . . .
N3B N 0.5920(3) 0.1154(2) 0.0241(3) 0.0477(12) Uani 1 1 d . . . . .
N4B N 0.5204(3) 0.1534(3) 0.2617(3) 0.0558(14) Uani 1 1 d . . . . .
N5B N 0.4770(3) 0.1294(3) 0.3287(3) 0.0582(15) Uani 1 1 d . . . . .
C1B C 0.6618(4) 0.2330(3) 0.0713(4) 0.0500(16) Uani 1 1 d . . . . .
C2B C 0.7151(4) 0.2878(3) 0.0440(5) 0.0583(18) Uani 1 1 d . . . . .
H2B H 0.748644 0.302590 -0.002466 0.070 Uiso 1 1 calc R U . . .
C3B C 0.7187(4) 0.3221(3) 0.0870(4) 0.0636(19) Uani 1 1 d . . . . .
H3B H 0.755192 0.359510 0.070491 0.076 Uiso 1 1 calc R U . . .
C4B C 0.6655(4) 0.2979(3) 0.1556(5) 0.065(2) Uani 1 1 d . . . . .
H4B H 0.664734 0.319936 0.185495 0.078 Uiso 1 1 calc R U . . .
C5B C 0.6145(4) 0.2411(3) 0.1784(4) 0.0562(18) Uani 1 1 d . . . . .
C6B C 0.6522(3) 0.1937(3) 0.0330(4) 0.0499(16) Uani 1 1 d . . . . .
C7B C 0.6889(3) 0.1934(3) -0.0313(4) 0.0512(16) Uani 1 1 d . . . . .
H7B H 0.731764 0.222767 -0.065710 0.061 Uiso 1 1 calc R U . . .
C8B C 0.6519(3) 0.1424(3) -0.0365(4) 0.0494(16) Uani 1 1 d . . . . .
C9B C 0.6735(3) 0.1140(4) -0.0924(4) 0.0585(18) Uani 1 1 d . . . . .
C10B C 0.7442(5) 0.1571(5) -0.1497(5) 0.088(3) Uani 1 1 d . . . . .
H10D H 0.733894 0.202560 -0.174448 0.132 Uiso 1 1 calc R U . . .
H10E H 0.763434 0.136044 -0.182603 0.132 Uiso 1 1 calc R U . . .
H10F H 0.780373 0.160371 -0.128540 0.132 Uiso 1 1 calc R U . . .
C11B C 0.6889(5) 0.0417(4) -0.0594(5) 0.077(2) Uani 1 1 d . . . . .
H11D H 0.705917 0.023606 -0.095170 0.115 Uiso 1 1 calc R U . . .
H11E H 0.644005 0.013504 -0.022760 0.115 Uiso 1 1 calc R U . . .
H11F H 0.726682 0.041473 -0.038942 0.115 Uiso 1 1 calc R U . . .
C12B C 0.6155(4) 0.1146(4) -0.1254(5) 0.073(2) Uani 1 1 d . . . . .
H12D H 0.596802 0.158222 -0.136043 0.109 Uiso 1 1 calc R U . . .
H12E H 0.575292 0.078104 -0.092750 0.109 Uiso 1 1 calc R U . . .
H12F H 0.637399 0.107889 -0.168552 0.109 Uiso 1 1 calc R U . . .
C13B C 0.5244(4) 0.0698(3) 0.0445(4) 0.0541(17) Uani 1 1 d . . . . .
H13C H 0.506451 0.043526 0.095672 0.065 Uiso 1 1 calc R U . . .
H13D H 0.536181 0.037390 0.022223 0.065 Uiso 1 1 calc R U . . .
C14B C 0.4642(4) 0.1072(4) 0.0240(4) 0.0599(18) Uani 1 1 d . . . . .
H14C H 0.422631 0.073271 0.036075 0.072 Uiso 1 1 calc R U . . .
H14D H 0.482494 0.132571 -0.027381 0.072 Uiso 1 1 calc R U . . .
C15B C 0.4348(4) 0.1580(3) 0.0581(4) 0.0600(19) Uani 1 1 d . . . . .
H15C H 0.398174 0.180647 0.038110 0.072 Uiso 1 1 calc R U . . .
H15D H 0.476038 0.193357 0.043338 0.072 Uiso 1 1 calc R U . . .
C16B C 0.3369(4) 0.0629(3) 0.1785(4) 0.0542(18) Uani 1 1 d . . . . .
H16B H 0.359438 0.027097 0.163705 0.065 Uiso 1 1 calc R U . . .
C17B C 0.2731(4) 0.0817(4) 0.1502(5) 0.066(2) Uani 1 1 d . . . . .
H17C H 0.291343 0.090707 0.099989 0.079 Uiso 1 1 calc R U . . .
H17D H 0.234371 0.042149 0.174467 0.079 Uiso 1 1 calc R U . . .
C18B C 0.2389(4) 0.1429(4) 0.1585(4) 0.064(2) Uani 1 1 d . . . . .
H18C H 0.209192 0.157829 0.128028 0.077 Uiso 1 1 calc R U . . .
H18D H 0.205268 0.128308 0.207336 0.077 Uiso 1 1 calc R U . . .
C19B C 0.2914(4) 0.2021(4) 0.1419(4) 0.0603(18) Uani 1 1 d . . . . .
H19C H 0.264150 0.232166 0.162297 0.072 Uiso 1 1 calc R U . . .
H19D H 0.311031 0.227753 0.090579 0.072 Uiso 1 1 calc R U . . .
C20B C 0.3558(4) 0.1851(3) 0.1678(4) 0.0558(18) Uani 1 1 d . . . . .
H20B H 0.391181 0.227454 0.146629 0.067 Uiso 1 1 calc R U . . .
C21B C 0.3338(4) 0.1581(4) 0.2478(5) 0.068(2) Uani 1 1 d . . . . .
H21C H 0.379078 0.157021 0.259154 0.082 Uiso 1 1 calc R U . . .
H21D H 0.305808 0.190775 0.263305 0.082 Uiso 1 1 calc R U . . .
C22B C 0.2888(4) 0.0884(4) 0.2902(4) 0.068(2) Uani 1 1 d . . . . .
H22C H 0.236830 0.092954 0.295683 0.082 Uiso 1 1 calc R U . . .
H22D H 0.292303 0.070390 0.337392 0.082 Uiso 1 1 calc R U . . .
C23B C 0.3134(4) 0.0356(4) 0.2566(5) 0.066(2) Uani 1 1 d . . . . .
H23C H 0.354403 0.015480 0.270612 0.079 Uiso 1 1 calc R U . . .
H23D H 0.272227 -0.001304 0.276697 0.079 Uiso 1 1 calc R U . . .
C24B C 0.5622(4) 0.2090(3) 0.2489(4) 0.0545(17) Uani 1 1 d . . . . .
C25B C 0.5417(4) 0.2226(4) 0.3090(4) 0.0621(19) Uani 1 1 d . . . . .
H25B H 0.561281 0.259699 0.314190 0.075 Uiso 1 1 calc R U . . .
C26B C 0.4876(4) 0.1710(4) 0.3585(4) 0.0627(19) Uani 1 1 d . . . . .
C27B C 0.4401(5) 0.1635(4) 0.4326(4) 0.071(2) Uani 1 1 d . . . . .
C28B C 0.4433(8) 0.0969(4) 0.4896(5) 0.106(4) Uani 1 1 d . . . . .
H28D H 0.492692 0.096142 0.491789 0.158 Uiso 1 1 calc R U . . .
H28E H 0.431101 0.059155 0.479044 0.158 Uiso 1 1 calc R U . . .
H28F H 0.408126 0.092423 0.534663 0.158 Uiso 1 1 calc R U . . .
C29B C 0.3609(5) 0.1679(5) 0.4376(5) 0.090(3) Uani 1 1 d . . . . .
H29D H 0.358243 0.208494 0.398716 0.135 Uiso 1 1 calc R U . . .
H29E H 0.332544 0.170252 0.481888 0.135 Uiso 1 1 calc R U . . .
H29F H 0.340760 0.127669 0.435335 0.135 Uiso 1 1 calc R U . . .
C30B C 0.4695(6) 0.2192(4) 0.4476(5) 0.087(3) Uani 1 1 d . . . . .
H30D H 0.517495 0.210919 0.451980 0.131 Uiso 1 1 calc R U . . .
H30E H 0.435662 0.219264 0.491260 0.131 Uiso 1 1 calc R U . . .
H30F H 0.474364 0.263137 0.409247 0.131 Uiso 1 1 calc R U . . .
C31B C 0.4408(4) 0.0602(3) 0.3578(4) 0.0640(19) Uani 1 1 d . . . . .
H31C H 0.426319 0.052230 0.322212 0.077 Uiso 1 1 calc R U . . .
H31D H 0.395934 0.053370 0.398156 0.077 Uiso 1 1 calc R U . . .
C32B C 0.4925(5) 0.0095(4) 0.3815(4) 0.075(2) Uani 1 1 d . . . . .
H32C H 0.505544 0.017917 0.417597 0.090 Uiso 1 1 calc R U . . .
H32D H 0.465161 -0.036745 0.403936 0.090 Uiso 1 1 calc R U . . .
C33B C 0.5620(5) 0.0111(4) 0.3257(5) 0.073(2) Uani 1 1 d . . . . .
H33C H 0.593186 -0.018326 0.348717 0.087 Uiso 1 1 calc R U . . .
H33D H 0.588235 0.057842 0.301977 0.087 Uiso 1 1 calc R U . . .
C34B C 0.6268(4) -0.0352(4) 0.2244(5) 0.066(2) Uani 1 1 d . . . . .
H34B H 0.667496 0.002424 0.206102 0.079 Uiso 1 1 calc R U . . .
C35B C 0.6462(5) -0.0968(4) 0.2732(5) 0.080(2) Uani 1 1 d . . . . .
H35C H 0.662332 -0.084083 0.305426 0.096 Uiso 1 1 calc R U . . .
H35D H 0.688154 -0.111915 0.245664 0.096 Uiso 1 1 calc R U . . .
C36B C 0.5828(6) -0.1579(4) 0.3177(5) 0.087(3) Uani 1 1 d . . . . .
H36C H 0.580790 -0.182598 0.288770 0.105 Uiso 1 1 calc R U . . .
H36D H 0.595009 -0.189236 0.357946 0.105 Uiso 1 1 calc R U . . .
C37B C 0.5096(6) -0.1397(4) 0.3444(5) 0.087(3) Uani 1 1 d . . . . .
H37C H 0.505295 -0.133053 0.387184 0.104 Uiso 1 1 calc R U . . .
H37D H 0.472694 -0.178475 0.357973 0.104 Uiso 1 1 calc R U . . .
C38B C 0.4901(5) -0.0749(4) 0.2928(4) 0.066(2) Uani 1 1 d . . . . .
H38B H 0.443278 -0.063445 0.318944 0.079 Uiso 1 1 calc R U . . .
C39B C 0.4804(4) -0.0849(4) 0.2300(5) 0.073(2) Uani 1 1 d . . . . .
H39C H 0.445342 -0.126435 0.248711 0.088 Uiso 1 1 calc R U . . .
H39D H 0.457777 -0.046399 0.205847 0.088 Uiso 1 1 calc R U . . .
C40B C 0.5503(4) -0.0906(4) 0.1751(4) 0.070(2) Uani 1 1 d . . . . .
H40C H 0.541412 -0.079493 0.130708 0.084 Uiso 1 1 calc R U . . .
H40D H 0.560757 -0.137936 0.191427 0.084 Uiso 1 1 calc R U . . .
C41B C 0.6177(4) -0.0429(4) 0.1616(5) 0.071(2) Uani 1 1 d . . . . .
H41C H 0.662130 -0.059179 0.138927 0.085 Uiso 1 1 calc R U . . .
H41D H 0.615953 0.002637 0.127670 0.085 Uiso 1 1 calc R U . . .
B1B B 0.3982(4) 0.1292(4) 0.1416(5) 0.060(2) Uani 1 1 d . . . . .
H1B H 0.438056 0.117579 0.161565 0.072 Uiso 1 1 calc R U . . .
B2B B 0.5541(5) -0.0129(4) 0.2649(5) 0.060(2) Uani 1 1 d . . . . .
H2B1 H 0.542501 0.026910 0.229453 0.072 Uiso 1 1 calc R U . . .
N6B N 0.1508(15) -0.1456(10) 0.8727(14) 0.082(4) Uani 0.194(4) 1 d D U P B 1
N7B N 0.0435(14) 0.1177(11) 0.8001(14) 0.093(4) Uani 0.194(4) 1 d D U P B 1
O1B O 0.0037(14) -0.1303(12) 0.8641(18) 0.075(4) Uani 0.194(4) 1 d D U P B 1
O2B O -0.0540(12) -0.0094(14) 0.8599(18) 0.087(4) Uani 0.194(4) 1 d D U P B 1
O3B O 0.1404(15) -0.0640(11) 0.9511(13) 0.085(4) Uani 0.194(4) 1 d D U P B 1
O4B O 0.1200(15) 0.0707(11) 0.8984(13) 0.092(4) Uani 0.194(4) 1 d D U P B 1
O5B O 0.2242(15) -0.0314(12) 0.7413(12) 0.095(5) Uani 0.194(4) 1 d D U P B 1
O6B O 0.1491(15) 0.0794(12) 0.6955(12) 0.100(5) Uani 0.194(4) 1 d D U P B 1
C42B C 0.1069(19) -0.1910(19) 0.859(2) 0.080(4) Uani 0.194(4) 1 d D U P B 1
H42C H 0.119828 -0.237294 0.877809 0.096 Uiso 0.194(4) 1 calc R U P B 1
H42D H 0.119585 -0.175779 0.808452 0.096 Uiso 0.194(4) 1 calc R U P B 1
C43B C 0.0257(18) -0.1934(14) 0.892(3) 0.078(4) Uani 0.194(4) 1 d D U P B 1
H43C H -0.000688 -0.227244 0.884861 0.093 Uiso 0.194(4) 1 calc R U P B 1
H43D H 0.012718 -0.207710 0.943359 0.093 Uiso 0.194(4) 1 calc R U P B 1
C44B C -0.0713(16) -0.1296(16) 0.894(3) 0.080(4) Uani 0.194(4) 1 d D U P B 1
H44C H -0.083527 -0.138259 0.943746 0.096 Uiso 0.194(4) 1 calc R U P B 1
H44D H -0.099354 -0.166040 0.891393 0.096 Uiso 0.194(4) 1 calc R U P B 1
C45B C -0.093(3) -0.0616(18) 0.856(4) 0.083(4) Uani 0.194(4) 1 d D U P B 1
H45C H -0.081582 -0.053392 0.806272 0.099 Uiso 0.194(4) 1 calc R U P B 1
H45D H -0.145852 -0.061997 0.876992 0.099 Uiso 0.194(4) 1 calc R U P B 1
C46B C -0.076(2) 0.0543(16) 0.830(3) 0.088(4) Uani 0.194(4) 1 d D U P B 1
H46C H -0.129961 0.051572 0.851692 0.105 Uiso 0.194(4) 1 calc R U P B 1
H46D H -0.064972 0.067097 0.779151 0.105 Uiso 0.194(4) 1 calc R U P B 1
C47B C -0.0372(15) 0.1067(17) 0.841(2) 0.090(4) Uani 0.194(4) 1 d D U P B 1
H47C H -0.057342 0.149829 0.825208 0.108 Uiso 0.194(4) 1 calc R U P B 1
H47D H -0.045158 0.091561 0.890919 0.108 Uiso 0.194(4) 1 calc R U P B 1
C48B C 0.143(2) -0.1703(13) 0.9464(16) 0.081(4) Uani 0.194(4) 1 d D U P B 1
H48C H 0.167208 -0.211761 0.958198 0.097 Uiso 0.194(4) 1 calc R U P B 1
H48D H 0.090808 -0.183486 0.974911 0.097 Uiso 0.194(4) 1 calc R U P B 1
C49B C 0.174(2) -0.1232(16) 0.967(2) 0.083(4) Uani 0.194(4) 1 d D U P B 1
H49C H 0.165486 -0.144474 1.017867 0.100 Uiso 0.194(4) 1 calc R U P B 1
H49D H 0.227674 -0.111694 0.941862 0.100 Uiso 0.194(4) 1 calc R U P B 1
C50B C 0.161(2) -0.0151(16) 0.974(2) 0.083(4) Uani 0.194(4) 1 d D U P B 1
H50C H 0.212083 0.006837 0.943895 0.100 Uiso 0.194(4) 1 calc R U P B 1
H50D H 0.159617 -0.038098 1.022364 0.100 Uiso 0.194(4) 1 calc R U P B 1
C51B C 0.113(2) 0.0356(17) 0.9689(15) 0.087(4) Uani 0.194(4) 1 d D U P B 1
H51C H 0.061703 0.013846 0.996967 0.104 Uiso 0.194(4) 1 calc R U P B 1
H51D H 0.125522 0.067377 0.987176 0.104 Uiso 0.194(4) 1 calc R U P B 1
C52B C 0.082(2) 0.1282(17) 0.8927(19) 0.092(5) Uani 0.194(4) 1 d D U P B 1
H52C H 0.106317 0.160406 0.903807 0.111 Uiso 0.194(4) 1 calc R U P B 1
H52D H 0.030946 0.113815 0.925906 0.111 Uiso 0.194(4) 1 calc R U P B 1
C53B C 0.083(2) 0.1619(14) 0.8177(19) 0.090(4) Uani 0.194(4) 1 d D U P B 1
H53C H 0.059990 0.203929 0.811511 0.109 Uiso 0.194(4) 1 calc R U P B 1
H53D H 0.133969 0.174606 0.785124 0.109 Uiso 0.194(4) 1 calc R U P B 1
C54B C 0.2273(17) -0.1373(19) 0.8270(19) 0.085(4) Uani 0.194(4) 1 d D U P B 1
H54C H 0.241939 -0.182705 0.834021 0.101 Uiso 0.194(4) 1 calc R U P B 1
H54D H 0.258750 -0.114361 0.841632 0.101 Uiso 0.194(4) 1 calc R U P B 1
C55B C 0.242(3) -0.0978(16) 0.7507(18) 0.090(4) Uani 0.194(4) 1 d D U P B 1
H55C H 0.293562 -0.095603 0.723319 0.108 Uiso 0.194(4) 1 calc R U P B 1
H55D H 0.210835 -0.119718 0.734648 0.108 Uiso 0.194(4) 1 calc R U P B 1
C56B C 0.2338(18) 0.0048(12) 0.6706(12) 0.095(4) Uani 0.194(4) 1 d D U P B 1
H56C H 0.202361 -0.020373 0.658045 0.114 Uiso 0.194(4) 1 calc R U P B 1
H56D H 0.285184 0.005394 0.642745 0.114 Uiso 0.194(4) 1 calc R U P B 1
C57B C 0.2176(12) 0.0764(12) 0.6490(14) 0.096(5) Uani 0.194(4) 1 d D U P B 1
H57C H 0.256555 0.105412 0.649246 0.115 Uiso 0.194(4) 1 calc R U P B 1
H57D H 0.216444 0.093596 0.600971 0.115 Uiso 0.194(4) 1 calc R U P B 1
C58B C 0.140(2) 0.1465(13) 0.684(2) 0.099(4) Uani 0.194(4) 1 d D U P B 1
H58C H 0.152648 0.174371 0.633500 0.119 Uiso 0.194(4) 1 calc R U P B 1
H58D H 0.172667 0.164964 0.701181 0.119 Uiso 0.194(4) 1 calc R U P B 1
C59B C 0.062(2) 0.147(2) 0.7228(15) 0.098(4) Uani 0.194(4) 1 d D U P B 1
H59C H 0.051113 0.194794 0.707469 0.118 Uiso 0.194(4) 1 calc R U P B 1
H59D H 0.029846 0.121746 0.711023 0.118 Uiso 0.194(4) 1 calc R U P B 1
N6C N 0.1527(7) -0.1353(6) 0.8775(8) 0.081(3) Uani 0.551(4) 1 d D U P B 2
N7C N 0.0403(7) 0.1218(6) 0.7739(8) 0.092(3) Uani 0.551(4) 1 d D U P B 2
O1C O 0.0048(7) -0.1280(6) 0.8761(8) 0.073(3) Uani 0.551(4) 1 d D U P B 2
O2C O -0.0542(7) -0.0044(6) 0.8567(9) 0.089(3) Uani 0.551(4) 1 d D U P B 2
O3C O 0.1380(6) -0.0375(5) 0.9427(7) 0.084(2) Uani 0.551(4) 1 d D U P B 2
O4C O 0.1144(7) 0.0932(5) 0.8703(7) 0.094(3) Uani 0.551(4) 1 d D U P B 2
O5C O 0.2157(7) -0.0386(6) 0.7315(7) 0.090(3) Uani 0.551(4) 1 d D U P B 2
O6C O 0.1416(7) 0.0701(6) 0.6775(7) 0.088(3) Uani 0.551(4) 1 d D U P B 2
C42C C 0.1042(8) -0.1895(8) 0.8808(9) 0.079(3) Uani 0.551(4) 1 d D U P B 2
H42E H 0.113493 -0.185734 0.832768 0.095 Uiso 0.551(4) 1 calc R U P B 2
H42F H 0.116942 -0.233742 0.907235 0.095 Uiso 0.551(4) 1 calc R U P B 2
C43C C 0.0260(7) -0.1885(7) 0.9134(10) 0.073(3) Uani 0.551(4) 1 d D U P B 2
H43E H -0.002704 -0.227036 0.914895 0.088 Uiso 0.551(4) 1 calc R U P B 2
H43F H 0.015702 -0.193478 0.961964 0.088 Uiso 0.551(4) 1 calc R U P B 2
C44C C -0.0684(10) -0.1265(8) 0.9136(13) 0.079(4) Uani 0.551(4) 1 d D U P B 2
H44E H -0.072048 -0.124504 0.958484 0.094 Uiso 0.551(4) 1 calc R U P B 2
H44F H -0.099557 -0.167803 0.923769 0.094 Uiso 0.551(4) 1 calc R U P B 2
C45C C -0.0933(11) -0.0648(8) 0.8698(14) 0.081(3) Uani 0.551(4) 1 d D U P B 2
H45E H -0.088123 -0.067047 0.824800 0.097 Uiso 0.551(4) 1 calc R U P B 2
H45F H -0.145813 -0.064914 0.893969 0.097 Uiso 0.551(4) 1 calc R U P B 2
C46C C -0.0812(9) 0.0521(7) 0.8171(12) 0.092(4) Uani 0.551(4) 1 d D U P B 2
H46E H -0.134156 0.050077 0.841374 0.110 Uiso 0.551(4) 1 calc R U P B 2
H46F H -0.074147 0.052335 0.770728 0.110 Uiso 0.551(4) 1 calc R U P B 2
C47C C -0.0390(7) 0.1158(8) 0.8090(10) 0.092(3) Uani 0.551(4) 1 d D U P B 2
H47E H -0.057479 0.156011 0.781851 0.111 Uiso 0.551(4) 1 calc R U P B 2
H47F H -0.048412 0.115594 0.855786 0.111 Uiso 0.551(4) 1 calc R U P B 2
C48C C 0.1551(9) -0.1494(8) 0.9483(10) 0.085(3) Uani 0.551(4) 1 d D U P B 2
H48E H 0.104875 -0.166174 0.982767 0.102 Uiso 0.551(4) 1 calc R U P B 2
H48F H 0.185318 -0.186041 0.960086 0.102 Uiso 0.551(4) 1 calc R U P B 2
C49C C 0.1849(9) -0.0900(7) 0.9550(10) 0.077(3) Uani 0.551(4) 1 d D U P B 2
H49E H 0.187224 -0.103858 1.002338 0.092 Uiso 0.551(4) 1 calc R U P B 2
H49F H 0.235074 -0.072440 0.920647 0.092 Uiso 0.551(4) 1 calc R U P B 2
C50C C 0.1659(10) 0.0204(8) 0.9482(12) 0.088(3) Uani 0.551(4) 1 d D U P B 2
H50E H 0.215536 0.038379 0.912914 0.105 Uiso 0.551(4) 1 calc R U P B 2
H50F H 0.169859 0.006623 0.994913 0.105 Uiso 0.551(4) 1 calc R U P B 2
C51C C 0.1190(10) 0.0738(8) 0.9377(10) 0.090(3) Uani 0.551(4) 1 d D U P B 2
H51E H 0.069685 0.056964 0.973786 0.108 Uiso 0.551(4) 1 calc R U P B 2
H51F H 0.139983 0.113199 0.941509 0.108 Uiso 0.551(4) 1 calc R U P B 2
C52C C 0.0799(10) 0.1529(8) 0.8555(9) 0.096(3) Uani 0.551(4) 1 d D U P B 2
H52E H 0.108182 0.189421 0.857735 0.116 Uiso 0.551(4) 1 calc R U P B 2
H52F H 0.029853 0.143725 0.890037 0.116 Uiso 0.551(4) 1 calc R U P B 2
C53C C 0.0770(9) 0.1738(7) 0.7835(8) 0.093(3) Uani 0.551(4) 1 d D U P B 2
H53E H 0.051563 0.214276 0.772955 0.112 Uiso 0.551(4) 1 calc R U P B 2
H53F H 0.127642 0.186992 0.749497 0.112 Uiso 0.551(4) 1 calc R U P B 2
C54C C 0.2267(9) -0.1295(9) 0.8264(10) 0.085(3) Uani 0.551(4) 1 d D U P B 2
H54E H 0.260775 -0.099708 0.831656 0.102 Uiso 0.551(4) 1 calc R U P B 2
H54F H 0.242482 -0.174902 0.839972 0.102 Uiso 0.551(4) 1 calc R U P B 2
C55C C 0.2362(12) -0.1037(8) 0.7515(10) 0.089(3) Uani 0.551(4) 1 d D U P B 2
H55E H 0.287926 -0.101882 0.723613 0.107 Uiso 0.551(4) 1 calc R U P B 2
H55F H 0.205355 -0.133928 0.743648 0.107 Uiso 0.551(4) 1 calc R U P B 2
C56C C 0.2202(11) -0.0097(8) 0.6595(10) 0.094(4) Uani 0.551(4) 1 d D U P B 2
H56E H 0.181579 -0.034356 0.654008 0.113 Uiso 0.551(4) 1 calc R U P B 2
H56F H 0.268219 -0.014878 0.629825 0.113 Uiso 0.551(4) 1 calc R U P B 2
C57C C 0.2114(9) 0.0643(8) 0.6360(11) 0.093(4) Uani 0.551(4) 1 d D U P B 2
H57E H 0.249893 0.089413 0.641216 0.111 Uiso 0.551(4) 1 calc R U P B 2
H57F H 0.215872 0.083641 0.586211 0.111 Uiso 0.551(4) 1 calc R U P B 2
C58C C 0.1285(9) 0.1371(8) 0.6553(11) 0.103(4) Uani 0.551(4) 1 d D U P B 2
H58E H 0.132192 0.154513 0.605792 0.124 Uiso 0.551(4) 1 calc R U P B 2
H58F H 0.165851 0.165118 0.658844 0.124 Uiso 0.551(4) 1 calc R U P B 2
C59C C 0.0559(9) 0.1423(9) 0.6979(9) 0.101(4) Uani 0.551(4) 1 d D U P B 2
H59E H 0.019706 0.114368 0.692807 0.121 Uiso 0.551(4) 1 calc R U P B 2
H59F H 0.047110 0.189854 0.678034 0.121 Uiso 0.551(4) 1 calc R U P B 2
N6D N 0.1491(10) -0.1513(8) 0.8329(11) 0.078(3) Uani 0.256(3) 1 d D U P B 3
N7D N 0.0455(11) 0.1065(10) 0.8267(12) 0.091(4) Uani 0.256(3) 1 d D U P B 3
O1D O -0.0043(11) -0.1312(9) 0.8575(15) 0.079(4) Uani 0.256(3) 1 d D U P B 3
O2D O -0.0539(10) -0.0168(9) 0.8836(14) 0.082(4) Uani 0.256(3) 1 d D U P B 3
O3D O 0.1515(11) -0.0953(8) 0.9341(10) 0.081(3) Uani 0.256(3) 1 d D U P B 3
O4D O 0.1356(12) 0.0395(9) 0.9058(11) 0.088(3) Uani 0.256(3) 1 d D U P B 3
O5D O 0.2001(14) -0.0295(10) 0.7114(11) 0.096(4) Uani 0.256(3) 1 d D U P B 3
O6D O 0.1301(14) 0.0880(10) 0.6984(11) 0.101(4) Uani 0.256(3) 1 d D U P B 3
C42D C 0.0957(12) -0.1909(13) 0.8236(17) 0.075(4) Uani 0.256(3) 1 d D U P B 3
H42G H 0.107753 -0.237632 0.834881 0.090 Uiso 0.256(3) 1 calc R U P B 3
H42H H 0.099493 -0.171019 0.774042 0.090 Uiso 0.256(3) 1 calc R U P B 3
C43D C 0.0202(13) -0.1935(12) 0.8674(19) 0.076(4) Uani 0.256(3) 1 d D U P B 3
H43G H -0.012486 -0.221099 0.858273 0.091 Uiso 0.256(3) 1 calc R U P B 3
H43H H 0.015825 -0.217092 0.916921 0.091 Uiso 0.256(3) 1 calc R U P B 3
C44D C -0.068(2) -0.1384(15) 0.912(3) 0.081(4) Uani 0.256(3) 1 d D U P B 3
H44G H -0.056986 -0.152238 0.956017 0.097 Uiso 0.256(3) 1 calc R U P B 3
H44H H -0.103800 -0.174662 0.918480 0.097 Uiso 0.256(3) 1 calc R U P B 3
C45D C -0.1014(15) -0.0743(13) 0.900(2) 0.083(4) Uani 0.256(3) 1 d D U P B 3
H45G H -0.120488 -0.065450 0.861799 0.100 Uiso 0.256(3) 1 calc R U P B 3
H45H H -0.143493 -0.080946 0.942788 0.100 Uiso 0.256(3) 1 calc R U P B 3
C46D C -0.0774(17) 0.0468(12) 0.862(2) 0.088(4) Uani 0.256(3) 1 d D U P B 3
H46G H -0.129940 0.043376 0.888139 0.106 Uiso 0.256(3) 1 calc R U P B 3
H46H H -0.070409 0.064182 0.811418 0.106 Uiso 0.256(3) 1 calc R U P B 3
C47D C -0.0315(13) 0.0954(14) 0.8750(18) 0.091(5) Uani 0.256(3) 1 d D U P B 3
H47G H -0.051253 0.139000 0.866221 0.109 Uiso 0.256(3) 1 calc R U P B 3
H47H H -0.033520 0.075274 0.924036 0.109 Uiso 0.256(3) 1 calc R U P B 3
C48D C 0.1605(17) -0.1871(12) 0.8998(14) 0.082(4) Uani 0.256(3) 1 d D U P B 3
H48G H 0.112418 -0.209254 0.936455 0.098 Uiso 0.256(3) 1 calc R U P B 3
H48H H 0.190719 -0.223182 0.895964 0.098 Uiso 0.256(3) 1 calc R U P B 3
C49D C 0.1956(18) -0.1446(15) 0.922(2) 0.085(4) Uani 0.256(3) 1 d D U P B 3
H49G H 0.204097 -0.173296 0.965699 0.102 Uiso 0.256(3) 1 calc R U P B 3
H49H H 0.243687 -0.121784 0.885907 0.102 Uiso 0.256(3) 1 calc R U P B 3
C50D C 0.1781(18) -0.0590(14) 0.966(2) 0.083(4) Uani 0.256(3) 1 d D U P B 3
H50G H 0.229232 -0.037645 0.937519 0.100 Uiso 0.256(3) 1 calc R U P B 3
H50H H 0.177023 -0.090518 1.013067 0.100 Uiso 0.256(3) 1 calc R U P B 3
C51D C 0.131(2) -0.0068(15) 0.9724(15) 0.086(4) Uani 0.256(3) 1 d D U P B 3
H51G H 0.079811 -0.028255 1.000197 0.103 Uiso 0.256(3) 1 calc R U P B 3
H51H H 0.146913 0.017188 0.996828 0.103 Uiso 0.256(3) 1 calc R U P B 3
C52D C 0.099(2) 0.0954(14) 0.9143(17) 0.091(4) Uani 0.256(3) 1 d D U P B 3
H52G H 0.127357 0.120325 0.930016 0.109 Uiso 0.256(3) 1 calc R U P B 3
H52H H 0.049769 0.078417 0.949888 0.109 Uiso 0.256(3) 1 calc R U P B 3
C53D C 0.0942(16) 0.1419(11) 0.8451(14) 0.090(4) Uani 0.256(3) 1 d D U P B 3
H53G H 0.074881 0.183338 0.848372 0.108 Uiso 0.256(3) 1 calc R U P B 3
H53H H 0.143403 0.155435 0.808483 0.108 Uiso 0.256(3) 1 calc R U P B 3
C54D C 0.2227(14) -0.1363(15) 0.7776(15) 0.089(4) Uani 0.256(3) 1 d D U P B 3
H54G H 0.237484 -0.179517 0.775653 0.107 Uiso 0.256(3) 1 calc R U P B 3
H54H H 0.258206 -0.117725 0.791884 0.107 Uiso 0.256(3) 1 calc R U P B 3
C55D C 0.2288(19) -0.0879(13) 0.7055(15) 0.094(4) Uani 0.256(3) 1 d D U P B 3
H55G H 0.280500 -0.076150 0.674083 0.112 Uiso 0.256(3) 1 calc R U P B 3
H55H H 0.200516 -0.108510 0.686313 0.112 Uiso 0.256(3) 1 calc R U P B 3
C56D C 0.198(2) 0.0196(14) 0.6478(16) 0.094(4) Uani 0.256(3) 1 d D U P B 3
H56G H 0.152924 0.008895 0.640421 0.112 Uiso 0.256(3) 1 calc R U P B 3
H56H H 0.240628 0.019726 0.608462 0.112 Uiso 0.256(3) 1 calc R U P B 3
C57D C 0.2000(16) 0.0893(12) 0.6507(13) 0.098(4) Uani 0.256(3) 1 d D U P B 3
H57G H 0.239308 0.096787 0.667304 0.117 Uiso 0.256(3) 1 calc R U P B 3
H57H H 0.208269 0.125702 0.603982 0.117 Uiso 0.256(3) 1 calc R U P B 3
C58D C 0.1225(17) 0.1508(11) 0.7002(14) 0.102(4) Uani 0.256(3) 1 d D U P B 3
H58G H 0.124698 0.183984 0.653646 0.122 Uiso 0.256(3) 1 calc R U P B 3
H58H H 0.163567 0.165441 0.710820 0.122 Uiso 0.256(3) 1 calc R U P B 3
C59D C 0.0527(16) 0.1499(12) 0.7530(13) 0.096(4) Uani 0.256(3) 1 d D U P B 3
H59G H 0.012087 0.133644 0.742797 0.116 Uiso 0.256(3) 1 calc R U P B 3
H59H H 0.047337 0.196797 0.748586 0.116 Uiso 0.256(3) 1 calc R U P B 3


_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
Fe1A N1A 2.021(6) . ?
Fe1A N4A 2.153(6) . ?
Fe1A N2A 2.155(6) . ?
K1A O3E 2.64(2) . ?
K1A O1E 2.73(2) . ?
K1A N6E 2.75(2) . ?
K1A O5E 2.76(2) . ?
K1A O2A 2.762(7) . ?
K1A O6A 2.801(6) . ?
K1A O3A 2.814(7) . ?
K1A O4A 2.819(7) . ?
K1A O1A 2.831(7) . ?
K1A O4E 2.84(2) . ?
K1A O5A 2.862(7) . ?
K1A N7A 2.890(7) . ?
N1A C1A 1.365(9) . ?
N1A C5A 1.373(9) . ?
N2A N3A 1.309(8) . ?
N2A C6A 1.354(8) . ?
N3A C8A 1.415(9) . ?
N3A C13A 1.525(10) . ?
N4A C24A 1.339(8) . ?
N4A N5A 1.356(8) . ?
N5A C26A 1.380(9) . ?
N5A C31A 1.468(8) . ?
C1A C2A 1.394(9) . ?
C1A C6A 1.427(11) . ?
C2A C3A 1.453(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.413(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.362(9) . ?
C4A H4A 0.9500 . ?
C5A C24A 1.468(9) . ?
C6A C7A 1.411(11) . ?
C7A C8A 1.385(11) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.497(12) . ?
C9A C10A 1.502(13) . ?
C9A C12A 1.550(14) . ?
C9A C11A 1.565(13) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.600(13) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.484(14) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A B1A 1.602(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C23A 1.486(13) . ?
C16A C17A 1.566(12) . ?
C16A B1A 1.607(12) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.577(14) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.474(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.559(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.509(13) . ?
C20A B1A 1.623(15) . ?
C20A H20A 1.0000 . ?
C21A C22A 1.589(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.540(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.375(10) . ?
C25A C26A 1.368(9) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.547(11) . ?
C27A C29A 1.507(10) . ?
C27A C28A 1.524(12) . ?
C27A C30A 1.545(11) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.510(11) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.548(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A B2A 1.661(14) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.511(12) . ?
C34A C41A 1.518(11) . ?
C34A B2A 1.667(10) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.555(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.580(12) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.567(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.541(11) . ?
C38A B2A 1.569(13) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.538(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.587(12) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
B1A H1A 1.0000 . ?
B2A H2A1 1.0000 . ?
N6A C42A 1.475(13) . ?
N6A C48A 1.473(12) . ?
N6A C54A 1.475(11) . ?
N7A C53A 1.459(12) . ?
N7A C59A 1.502(11) . ?
N7A C47A 1.520(11) . ?
O1A C44A 1.398(11) . ?
O1A C43A 1.405(10) . ?
O2A C45A 1.409(11) . ?
O2A C46A 1.418(10) . ?
O3A C49A 1.415(12) . ?
O3A C50A 1.440(13) . ?
O4A C51A 1.402(13) . ?
O4A C52A 1.431(12) . ?
O5A C56A 1.405(10) . ?
O5A C55A 1.423(10) . ?
O6A C58A 1.394(9) . ?
O6A C57A 1.427(10) . ?
C42A C43A 1.512(12) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.516(12) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.499(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.467(14) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.447(16) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.527(13) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.503(12) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.519(9) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.489(12) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
N6E C42E 1.48(2) . ?
N6E C48E 1.48(2) . ?
N6E C54E 1.49(2) . ?
N7E C53E 1.46(2) . ?
N7E C59E 1.48(2) . ?
N7E C47E 1.51(2) . ?
O1E C43E 1.39(2) . ?
O1E C44E 1.39(2) . ?
O2E C45E 1.39(2) . ?
O2E C46E 1.40(2) . ?
O3E C49E 1.44(2) . ?
O3E C50E 1.44(2) . ?
O4E C51E 1.42(2) . ?
O4E C52E 1.43(2) . ?
O5E C55E 1.40(2) . ?
O5E C56E 1.40(2) . ?
O6E C58E 1.37(2) . ?
O6E C57E 1.43(2) . ?
C42E C43E 1.47(2) . ?
C42E H42I 0.9900 . ?
C42E H42J 0.9900 . ?
C43E H43I 0.9900 . ?
C43E H43J 0.9900 . ?
C44E C45E 1.49(2) . ?
C44E H44I 0.9900 . ?
C44E H44J 0.9900 . ?
C45E H45I 0.9900 . ?
C45E H45J 0.9900 . ?
C46E C47E 1.53(2) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C47E H47I 0.9900 . ?
C47E H47J 0.9900 . ?
C48E C49E 1.47(2) . ?
C48E H48I 0.9900 . ?
C48E H48J 0.9900 . ?
C49E H49I 0.9900 . ?
C49E H49J 0.9900 . ?
C50E C51E 1.48(3) . ?
C50E H50I 0.9900 . ?
C50E H50J 0.9900 . ?
C51E H51I 0.9900 . ?
C51E H51J 0.9900 . ?
C52E C53E 1.50(2) . ?
C52E H52I 0.9900 . ?
C52E H52J 0.9900 . ?
C53E H53I 0.9900 . ?
C53E H53J 0.9900 . ?
C54E C55E 1.51(2) . ?
C54E H54I 0.9900 . ?
C54E H54J 0.9900 . ?
C55E H55I 0.9900 . ?
C55E H55J 0.9900 . ?
C56E C57E 1.52(2) . ?
C56E H56I 0.9900 . ?
C56E H56J 0.9900 . ?
C57E H57I 0.9900 . ?
C57E H57J 0.9900 . ?
C58E C59E 1.47(2) . ?
C58E H58I 0.9900 . ?
C58E H58J 0.9900 . ?
C59E H59I 0.9900 . ?
C59E H59J 0.9900 . ?
Fe1B N1B 2.017(6) . ?
Fe1B N2B 2.142(6) . ?
Fe1B N4B 2.160(6) . ?
K1B O6B 2.64(2) . ?
K1B O6D 2.68(2) . ?
K1B O4D 2.684(18) . ?
K1B O5B 2.69(2) . ?
K1B O1C 2.737(11) . ?
K1B O5C 2.774(13) . ?
K1B N7D 2.773(18) . ?
K1B O3C 2.779(12) . ?
K1B O5D 2.819(19) . ?
K1B N6C 2.808(11) . ?
K1B O2B 2.85(2) . ?
K1B O1B 2.84(2) . ?
N1B C5B 1.347(9) . ?
N1B C1B 1.385(9) . ?
N2B N3B 1.347(8) . ?
N2B C6B 1.364(8) . ?
N3B C8B 1.377(9) . ?
N3B C13B 1.481(8) . ?
N4B C24B 1.336(8) . ?
N4B N5B 1.336(8) . ?
N5B C26B 1.355(10) . ?
N5B C31B 1.457(9) . ?
C1B C2B 1.378(9) . ?
C1B C6B 1.462(9) . ?
C2B C3B 1.432(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.426(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.400(10) . ?
C4B H4B 0.9500 . ?
C5B C24B 1.451(11) . ?
C6B C7B 1.376(10) . ?
C7B C8B 1.380(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.529(10) . ?
C9B C11B 1.526(11) . ?
C9B C10B 1.532(12) . ?
C9B C12B 1.529(11) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.514(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.571(10) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B B1B 1.605(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C23B 1.501(11) . ?
C16B C17B 1.552(10) . ?
C16B B1B 1.621(10) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.526(10) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.491(10) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.531(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.542(11) . ?
C20B B1B 1.645(10) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.520(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.584(11) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.406(11) . ?
C25B C26B 1.371(11) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.547(12) . ?
C27B C29B 1.518(13) . ?
C27B C28B 1.524(11) . ?
C27B C30B 1.524(12) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.545(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.501(12) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B B2B 1.668(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.495(11) . ?
C34B C41B 1.526(12) . ?
C34B B2B 1.598(12) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.570(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.474(13) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.567(11) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.554(12) . ?
C38B B2B 1.617(12) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.549(12) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.551(11) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
B1B H1B 1.0000 . ?
B2B H2B1 1.0000 . ?
N6B C48B 1.465(17) . ?
N6B C54B 1.473(16) . ?
N6B C42B 1.475(18) . ?
N7B C53B 1.460(17) . ?
N7B C59B 1.493(17) . ?
N7B C47B 1.505(16) . ?
O1B C43B 1.396(16) . ?
O1B C44B 1.400(17) . ?
O2B C45B 1.406(17) . ?
O2B C46B 1.417(16) . ?
O3B C49B 1.412(17) . ?
O3B C50B 1.440(18) . ?
O4B C51B 1.406(18) . ?
O4B C52B 1.431(17) . ?
O5B C56B 1.403(15) . ?
O5B C55B 1.423(16) . ?
O6B C58B 1.392(16) . ?
O6B C57B 1.418(16) . ?
C42B C43B 1.508(17) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.522(17) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.505(18) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.467(19) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.44(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.532(18) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.500(17) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.5001(14) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.501(17) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
N6C C42C 1.474(16) . ?
N6C C54C 1.490(16) . ?
N6C C48C 1.492(18) . ?
N7C C53C 1.453(17) . ?
N7C C47C 1.471(16) . ?
N7C C59C 1.490(19) . ?
O1C C43C 1.395(14) . ?
O1C C44C 1.408(15) . ?
O2C C45C 1.394(14) . ?
O2C C46C 1.417(15) . ?
O3C C50C 1.428(16) . ?
O3C C49C 1.455(15) . ?
O4C C51C 1.421(19) . ?
O4C C52C 1.428(16) . ?
O5C C55C 1.403(15) . ?
O5C C56C 1.442(18) . ?
O6C C58C 1.391(15) . ?
O6C C57C 1.412(16) . ?
C42C C43C 1.466(15) . ?
C42C H42E 0.9900 . ?
C42C H42F 0.9900 . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C44C C45C 1.503(18) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C46C C47C 1.526(17) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C C49C 1.490(17) . ?
C48C H48E 0.9900 . ?
C48C H48F 0.9900 . ?
C49C H49E 0.9900 . ?
C49C H49F 0.9900 . ?
C50C C51C 1.464(19) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C H51E 0.9900 . ?
C51C H51F 0.9900 . ?
C52C C53C 1.5000(14) . ?
C52C H52E 0.9900 . ?
C52C H52F 0.9900 . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C C55C 1.477(19) . ?
C54C H54E 0.9900 . ?
C54C H54F 0.9900 . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C C57C 1.509(18) . ?
C56C H56E 0.9900 . ?
C56C H56F 0.9900 . ?
C57C H57E 0.9900 . ?
C57C H57F 0.9900 . ?
C58C C59C 1.458(18) . ?
C58C H58E 0.9900 . ?
C58C H58F 0.9900 . ?
C59C H59E 0.9900 . ?
C59C H59F 0.9900 . ?
N6D C42D 1.46(2) . ?
N6D C48D 1.47(2) . ?
N6D C54D 1.49(2) . ?
N7D C53D 1.47(2) . ?
N7D C47D 1.49(2) . ?
N7D C59D 1.50(2) . ?
O1D C43D 1.389(19) . ?
O1D C44D 1.39(2) . ?
O2D C46D 1.40(2) . ?
O2D C45D 1.405(19) . ?
O3D C49D 1.42(2) . ?
O3D C50D 1.44(2) . ?
O4D C51D 1.40(2) . ?
O4D C52D 1.44(2) . ?
O5D C55D 1.42(2) . ?
O5D C56D 1.41(2) . ?
O6D C58D 1.38(2) . ?
O6D C57D 1.42(2) . ?
C42D C43D 1.47(2) . ?
C42D H42G 0.9900 . ?
C42D H42H 0.9900 . ?
C43D H43G 0.9900 . ?
C43D H43H 0.9900 . ?
C44D C45D 1.50(2) . ?
C44D H44G 0.9900 . ?
C44D H44H 0.9900 . ?
C45D H45G 0.9900 . ?
C45D H45H 0.9900 . ?
C46D C47D 1.55(2) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C47D H47G 0.9900 . ?
C47D H47H 0.9900 . ?
C48D C49D 1.46(2) . ?
C48D H48G 0.9900 . ?
C48D H48H 0.9900 . ?
C49D H49G 0.9900 . ?
C49D H49H 0.9900 . ?
C50D C51D 1.47(2) . ?
C50D H50G 0.9900 . ?
C50D H50H 0.9900 . ?
C51D H51G 0.9900 . ?
C51D H51H 0.9900 . ?
C52D C53D 1.51(2) . ?
C52D H52G 0.9900 . ?
C52D H52H 0.9900 . ?
C53D H53G 0.9900 . ?
C53D H53H 0.9900 . ?
C54D C55D 1.50(2) . ?
C54D H54G 0.9900 . ?
C54D H54H 0.9900 . ?
C55D H55G 0.9900 . ?
C55D H55H 0.9900 . ?
C56D C57D 1.53(2) . ?
C56D H56G 0.9900 . ?
C56D H56H 0.9900 . ?
C57D H57G 0.9900 . ?
C57D H57H 0.9900 . ?
C58D C59D 1.48(2) . ?
C58D H58G 0.9900 . ?
C58D H58H 0.9900 . ?
C59D H59G 0.9900 . ?
C59D H59H 0.9900 . ?

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
N1A Fe1A N4A 74.8(2) . . ?
N1A Fe1A N2A 75.6(2) . . ?
N4A Fe1A N2A 150.4(2) . . ?
O3E K1A O1E 104.9(9) . . ?
O3E K1A N6E 65.6(7) . . ?
O1E K1A N6E 63.9(7) . . ?
O3E K1A O5E 102.1(9) . . ?
O1E K1A O5E 101.3(9) . . ?
N6E K1A O5E 63.9(6) . . ?
O2A K1A O6A 99.1(2) . . ?
O2A K1A O3A 119.0(2) . . ?
O6A K1A O3A 137.8(2) . . ?
O2A K1A O4A 100.9(2) . . ?
O6A K1A O4A 98.3(2) . . ?
O3A K1A O4A 59.4(2) . . ?
O2A K1A O1A 60.7(2) . . ?
O6A K1A O1A 115.7(2) . . ?
O3A K1A O1A 99.3(2) . . ?
O4A K1A O1A 142.7(2) . . ?
O3E K1A O4E 60.8(6) . . ?
O1E K1A O4E 142.4(10) . . ?
N6E K1A O4E 124.8(8) . . ?
O5E K1A O4E 115.3(10) . . ?
O2A K1A O5A 142.3(3) . . ?
O6A K1A O5A 60.37(18) . . ?
O3A K1A O5A 93.5(2) . . ?
O4A K1A O5A 112.6(2) . . ?
O1A K1A O5A 97.9(2) . . ?
O2A K1A N7A 61.6(2) . . ?
O6A K1A N7A 62.13(17) . . ?
O3A K1A N7A 119.5(2) . . ?
O4A K1A N7A 61.6(2) . . ?
O1A K1A N7A 120.7(2) . . ?
O5A K1A N7A 120.21(19) . . ?
C1A N1A C5A 117.6(6) . . ?
C1A N1A Fe1A 120.4(5) . . ?
C5A N1A Fe1A 122.0(4) . . ?
N3A N2A C6A 109.1(6) . . ?
N3A N2A Fe1A 136.3(4) . . ?
C6A N2A Fe1A 114.6(5) . . ?
N2A N3A C8A 110.6(5) . . ?
N2A N3A C13A 122.2(6) . . ?
C8A N3A C13A 126.7(7) . . ?
C24A N4A N5A 107.0(6) . . ?
C24A N4A Fe1A 116.1(5) . . ?
N5A N4A Fe1A 136.0(4) . . ?
N4A N5A C26A 108.9(5) . . ?
N4A N5A C31A 114.9(6) . . ?
C26A N5A C31A 134.7(6) . . ?
N1A C1A C2A 122.8(7) . . ?
N1A C1A C6A 113.4(6) . . ?
C2A C1A C6A 123.9(7) . . ?
C1A C2A C3A 119.3(7) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A H2A 120.3 . . ?
C4A C3A C2A 115.8(6) . . ?
C4A C3A H3A 122.1 . . ?
C2A C3A H3A 122.1 . . ?
C5A C4A C3A 121.2(8) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A N1A 123.2(6) . . ?
C4A C5A C24A 125.7(7) . . ?
N1A C5A C24A 111.1(5) . . ?
N2A C6A C7A 107.9(7) . . ?
N2A C6A C1A 116.0(6) . . ?
C7A C6A C1A 136.1(6) . . ?
C8A C7A C6A 107.3(7) . . ?
C8A C7A H7A 126.3 . . ?
C6A C7A H7A 126.3 . . ?
C7A C8A N3A 104.9(7) . . ?
C7A C8A C9A 129.2(7) . . ?
N3A C8A C9A 125.6(6) . . ?
C8A C9A C10A 109.6(7) . . ?
C8A C9A C12A 110.8(8) . . ?
C10A C9A C12A 107.4(9) . . ?
C8A C9A C11A 114.4(8) . . ?
C10A C9A C11A 106.9(8) . . ?
C12A C9A C11A 107.4(9) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N3A C13A C14A 104.5(7) . . ?
N3A C13A H13A 110.8 . . ?
C14A C13A H13A 110.8 . . ?
N3A C13A H13B 110.8 . . ?
C14A C13A H13B 110.8 . . ?
H13A C13A H13B 108.9 . . ?
C15A C14A C13A 119.0(8) . . ?
C15A C14A H14A 107.6 . . ?
C13A C14A H14A 107.6 . . ?
C15A C14A H14B 107.6 . . ?
C13A C14A H14B 107.6 . . ?
H14A C14A H14B 107.0 . . ?
C14A C15A B1A 120.3(8) . . ?
C14A C15A H15A 107.2 . . ?
B1A C15A H15A 107.2 . . ?
C14A C15A H15B 107.2 . . ?
B1A C15A H15B 107.2 . . ?
H15A C15A H15B 106.9 . . ?
C23A C16A C17A 114.4(7) . . ?
C23A C16A B1A 111.5(8) . . ?
C17A C16A B1A 106.6(7) . . ?
C23A C16A H16A 108.1 . . ?
C17A C16A H16A 108.1 . . ?
B1A C16A H16A 108.1 . . ?
C16A C17A C18A 114.7(8) . . ?
C16A C17A H17A 108.6 . . ?
C18A C17A H17A 108.6 . . ?
C16A C17A H17B 108.6 . . ?
C18A C17A H17B 108.6 . . ?
H17A C17A H17B 107.6 . . ?
C19A C18A C17A 114.7(7) . . ?
C19A C18A H18A 108.6 . . ?
C17A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C17A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
C18A C19A C20A 117.9(7) . . ?
C18A C19A H19A 107.8 . . ?
C20A C19A H19A 107.8 . . ?
C18A C19A H19B 107.8 . . ?
C20A C19A H19B 107.8 . . ?
H19A C19A H19B 107.2 . . ?
C21A C20A C19A 113.8(7) . . ?
C21A C20A B1A 111.4(7) . . ?
C19A C20A B1A 106.9(9) . . ?
C21A C20A H20A 108.2 . . ?
C19A C20A H20A 108.2 . . ?
B1A C20A H20A 108.2 . . ?
C20A C21A C22A 116.2(8) . . ?
C20A C21A H21A 108.2 . . ?
C22A C21A H21A 108.2 . . ?
C20A C21A H21B 108.2 . . ?
C22A C21A H21B 108.2 . . ?
H21A C21A H21B 107.4 . . ?
C23A C22A C21A 110.7(7) . . ?
C23A C22A H22A 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C23A C22A H22B 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
C16A C23A C22A 119.3(7) . . ?
C16A C23A H23A 107.5 . . ?
C22A C23A H23A 107.5 . . ?
C16A C23A H23B 107.5 . . ?
C22A C23A H23B 107.5 . . ?
H23A C23A H23B 107.0 . . ?
N4A C24A C25A 110.4(6) . . ?
N4A C24A C5A 115.1(7) . . ?
C25A C24A C5A 134.4(6) . . ?
C26A C25A C24A 106.2(6) . . ?
C26A C25A H25A 126.9 . . ?
C24A C25A H25A 126.9 . . ?
C25A C26A N5A 107.4(6) . . ?
C25A C26A C27A 130.0(7) . . ?
N5A C26A C27A 122.1(5) . . ?
C29A C27A C28A 110.7(8) . . ?
C29A C27A C30A 109.2(7) . . ?
C28A C27A C30A 108.9(7) . . ?
C29A C27A C26A 112.7(7) . . ?
C28A C27A C26A 106.4(6) . . ?
C30A C27A C26A 108.8(7) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N5A C31A C32A 112.8(6) . . ?
N5A C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
N5A C31A H31B 109.0 . . ?
C32A C31A H31B 109.0 . . ?
H31A C31A H31B 107.8 . . ?
C31A C32A C33A 118.4(7) . . ?
C31A C32A H32A 107.7 . . ?
C33A C32A H32A 107.7 . . ?
C31A C32A H32B 107.7 . . ?
C33A C32A H32B 107.7 . . ?
H32A C32A H32B 107.1 . . ?
C32A C33A B2A 118.8(7) . . ?
C32A C33A H33A 107.6 . . ?
B2A C33A H33A 107.6 . . ?
C32A C33A H33B 107.6 . . ?
B2A C33A H33B 107.6 . . ?
H33A C33A H33B 107.0 . . ?
C35A C34A C41A 113.9(7) . . ?
C35A C34A B2A 108.8(7) . . ?
C41A C34A B2A 109.8(6) . . ?
C35A C34A H34A 108.1 . . ?
C41A C34A H34A 108.1 . . ?
B2A C34A H34A 108.1 . . ?
C34A C35A C36A 118.6(7) . . ?
C34A C35A H35A 107.7 . . ?
C36A C35A H35A 107.7 . . ?
C34A C35A H35B 107.7 . . ?
C36A C35A H35B 107.7 . . ?
H35A C35A H35B 107.1 . . ?
C35A C36A C37A 112.5(8) . . ?
C35A C36A H36A 109.1 . . ?
C37A C36A H36A 109.1 . . ?
C35A C36A H36B 109.1 . . ?
C37A C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
C38A C37A C36A 115.1(7) . . ?
C38A C37A H37A 108.5 . . ?
C36A C37A H37A 108.5 . . ?
C38A C37A H37B 108.5 . . ?
C36A C37A H37B 108.5 . . ?
H37A C37A H37B 107.5 . . ?
C39A C38A C37A 113.1(7) . . ?
C39A C38A B2A 113.6(7) . . ?
C37A C38A B2A 109.4(7) . . ?
C39A C38A H38A 106.8 . . ?
C37A C38A H38A 106.8 . . ?
B2A C38A H38A 106.8 . . ?
C40A C39A C38A 113.5(6) . . ?
C40A C39A H39A 108.9 . . ?
C38A C39A H39A 108.9 . . ?
C40A C39A H39B 108.9 . . ?
C38A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
C39A C40A C41A 114.6(7) . . ?
C39A C40A H40A 108.6 . . ?
C41A C40A H40A 108.6 . . ?
C39A C40A H40B 108.6 . . ?
C41A C40A H40B 108.6 . . ?
H40A C40A H40B 107.6 . . ?
C34A C41A C40A 114.2(7) . . ?
C34A C41A H41A 108.7 . . ?
C40A C41A H41A 108.7 . . ?
C34A C41A H41B 108.7 . . ?
C40A C41A H41B 108.7 . . ?
H41A C41A H41B 107.6 . . ?
C15A B1A C16A 117.3(9) . . ?
C15A B1A C20A 116.1(8) . . ?
C16A B1A C20A 105.7(7) . . ?
C15A B1A H1A 105.5 . . ?
C16A B1A H1A 105.5 . . ?
C20A B1A H1A 105.5 . . ?
C38A B2A C33A 113.0(7) . . ?
C38A B2A C34A 104.7(6) . . ?
C33A B2A C34A 112.4(7) . . ?
C38A B2A H2A1 108.8 . . ?
C33A B2A H2A1 108.8 . . ?
C34A B2A H2A1 108.8 . . ?
C42A N6A C48A 111.5(7) . . ?
C42A N6A C54A 107.8(8) . . ?
C48A N6A C54A 110.0(7) . . ?
C42A N6A K1A 107.7(5) . . ?
C48A N6A K1A 108.9(6) . . ?
C54A N6A K1A 110.8(5) . . ?
C53A N7A C59A 108.8(7) . . ?
C53A N7A C47A 108.7(7) . . ?
C59A N7A C47A 109.5(7) . . ?
C53A N7A K1A 111.0(6) . . ?
C59A N7A K1A 108.2(5) . . ?
C47A N7A K1A 110.5(5) . . ?
C44A O1A C43A 110.8(7) . . ?
C44A O1A K1A 112.8(6) . . ?
C43A O1A K1A 118.4(6) . . ?
C45A O2A C46A 111.3(8) . . ?
C45A O2A K1A 118.3(5) . . ?
C46A O2A K1A 120.0(5) . . ?
C49A O3A C50A 113.2(8) . . ?
C49A O3A K1A 122.2(6) . . ?
C50A O3A K1A 114.7(6) . . ?
C51A O4A C52A 109.0(7) . . ?
C51A O4A K1A 114.7(7) . . ?
C52A O4A K1A 116.8(6) . . ?
C56A O5A C55A 108.5(7) . . ?
C56A O5A K1A 113.8(6) . . ?
C55A O5A K1A 121.5(5) . . ?
C58A O6A C57A 109.1(6) . . ?
C58A O6A K1A 117.8(4) . . ?
C57A O6A K1A 116.3(5) . . ?
N6A C42A C43A 113.8(9) . . ?
N6A C42A H42A 108.8 . . ?
C43A C42A H42A 108.8 . . ?
N6A C42A H42B 108.8 . . ?
C43A C42A H42B 108.8 . . ?
H42A C42A H42B 107.7 . . ?
O1A C43A C42A 110.2(7) . . ?
O1A C43A H43A 109.6 . . ?
C42A C43A H43A 109.6 . . ?
O1A C43A H43B 109.6 . . ?
C42A C43A H43B 109.6 . . ?
H43A C43A H43B 108.1 . . ?
O1A C44A C45A 111.8(8) . . ?
O1A C44A H44A 109.2 . . ?
C45A C44A H44A 109.2 . . ?
O1A C44A H44B 109.2 . . ?
C45A C44A H44B 109.2 . . ?
H44A C44A H44B 107.9 . . ?
O2A C45A C44A 109.7(9) . . ?
O2A C45A H45A 109.7 . . ?
C44A C45A H45A 109.7 . . ?
O2A C45A H45B 109.7 . . ?
C44A C45A H45B 109.7 . . ?
H45A C45A H45B 108.2 . . ?
O2A C46A C47A 110.9(8) . . ?
O2A C46A H46A 109.5 . . ?
C47A C46A H46A 109.5 . . ?
O2A C46A H46B 109.5 . . ?
C47A C46A H46B 109.5 . . ?
H46A C46A H46B 108.0 . . ?
C46A C47A N7A 111.8(7) . . ?
C46A C47A H47A 109.3 . . ?
N7A C47A H47A 109.3 . . ?
C46A C47A H47B 109.3 . . ?
N7A C47A H47B 109.3 . . ?
H47A C47A H47B 107.9 . . ?
C49A C48A N6A 114.8(8) . . ?
C49A C48A H48A 108.6 . . ?
N6A C48A H48A 108.6 . . ?
C49A C48A H48B 108.6 . . ?
N6A C48A H48B 108.6 . . ?
H48A C48A H48B 107.6 . . ?
O3A C49A C48A 110.1(9) . . ?
O3A C49A H49A 109.6 . . ?
C48A C49A H49A 109.6 . . ?
O3A C49A H49B 109.6 . . ?
C48A C49A H49B 109.6 . . ?
H49A C49A H49B 108.2 . . ?
O3A C50A C51A 110.1(11) . . ?
O3A C50A H50A 109.6 . . ?
C51A C50A H50A 109.6 . . ?
O3A C50A H50B 109.6 . . ?
C51A C50A H50B 109.6 . . ?
H50A C50A H50B 108.2 . . ?
O4A C51A C50A 108.3(8) . . ?
O4A C51A H51A 110.0 . . ?
C50A C51A H51A 110.0 . . ?
O4A C51A H51B 110.0 . . ?
C50A C51A H51B 110.0 . . ?
H51A C51A H51B 108.4 . . ?
O4A C52A C53A 108.9(8) . . ?
O4A C52A H52A 109.9 . . ?
C53A C52A H52A 109.9 . . ?
O4A C52A H52B 109.9 . . ?
C53A C52A H52B 109.9 . . ?
H52A C52A H52B 108.3 . . ?
N7A C53A C52A 113.2(8) . . ?
N7A C53A H53A 108.9 . . ?
C52A C53A H53A 108.9 . . ?
N7A C53A H53B 108.9 . . ?
C52A C53A H53B 108.9 . . ?
H53A C53A H53B 107.7 . . ?
N6A C54A C55A 115.9(8) . . ?
N6A C54A H54A 108.3 . . ?
C55A C54A H54A 108.3 . . ?
N6A C54A H54B 108.3 . . ?
C55A C54A H54B 108.3 . . ?
H54A C54A H54B 107.4 . . ?
O5A C55A C54A 107.5(8) . . ?
O5A C55A H55A 110.2 . . ?
C54A C55A H55A 110.2 . . ?
O5A C55A H55B 110.2 . . ?
C54A C55A H55B 110.2 . . ?
H55A C55A H55B 108.5 . . ?
O5A C56A C57A 111.4(8) . . ?
O5A C56A H56A 109.3 . . ?
C57A C56A H56A 109.3 . . ?
O5A C56A H56B 109.3 . . ?
C57A C56A H56B 109.3 . . ?
H56A C56A H56B 108.0 . . ?
O6A C57A C56A 108.8(8) . . ?
O6A C57A H57A 109.9 . . ?
C56A C57A H57A 109.9 . . ?
O6A C57A H57B 109.9 . . ?
C56A C57A H57B 109.9 . . ?
H57A C57A H57B 108.3 . . ?
O6A C58A C59A 110.5(7) . . ?
O6A C58A H58A 109.6 . . ?
C59A C58A H58A 109.6 . . ?
O6A C58A H58B 109.6 . . ?
C59A C58A H58B 109.6 . . ?
H58A C58A H58B 108.1 . . ?
C58A C59A N7A 114.4(8) . . ?
C58A C59A H59A 108.7 . . ?
N7A C59A H59A 108.7 . . ?
C58A C59A H59B 108.7 . . ?
N7A C59A H59B 108.7 . . ?
H59A C59A H59B 107.6 . . ?
C42E N6E C48E 106(2) . . ?
C42E N6E C54E 106(2) . . ?
C48E N6E C54E 112(2) . . ?
C42E N6E K1A 113.5(17) . . ?
C48E N6E K1A 108.1(14) . . ?
C54E N6E K1A 111.6(16) . . ?
C53E N7E C59E 110(2) . . ?
C53E N7E C47E 104(2) . . ?
C59E N7E C47E 114(2) . . ?
C53E N7E K1A 109.7(17) . . ?
C59E N7E K1A 105.7(16) . . ?
C47E N7E K1A 112.6(17) . . ?
C43E O1E C44E 107(2) . . ?
C43E O1E K1A 115(2) . . ?
C44E O1E K1A 122(2) . . ?
C45E O2E C46E 115(2) . . ?
C45E O2E K1A 114.0(17) . . ?
C46E O2E K1A 129.5(17) . . ?
C49E O3E C50E 111(2) . . ?
C49E O3E K1A 116.1(15) . . ?
C50E O3E K1A 116.8(16) . . ?
C51E O4E C52E 106(2) . . ?
C51E O4E K1A 110(2) . . ?
C52E O4E K1A 123(2) . . ?
C55E O5E C56E 118(2) . . ?
C55E O5E K1A 114(2) . . ?
C56E O5E K1A 120.4(19) . . ?
C58E O6E C57E 111(3) . . ?
C58E O6E K1A 118.6(19) . . ?
C57E O6E K1A 103(3) . . ?
C43E C42E N6E 114(3) . . ?
C43E C42E H42I 108.7 . . ?
N6E C42E H42I 108.7 . . ?
C43E C42E H42J 108.7 . . ?
N6E C42E H42J 108.7 . . ?
H42I C42E H42J 107.6 . . ?
O1E C43E C42E 115(3) . . ?
O1E C43E H43I 108.4 . . ?
C42E C43E H43I 108.4 . . ?
O1E C43E H43J 108.4 . . ?
C42E C43E H43J 108.4 . . ?
H43I C43E H43J 107.5 . . ?
O1E C44E C45E 112(3) . . ?
O1E C44E H44I 109.2 . . ?
C45E C44E H44I 109.2 . . ?
O1E C44E H44J 109.2 . . ?
C45E C44E H44J 109.2 . . ?
H44I C44E H44J 107.9 . . ?
O2E C45E C44E 119(3) . . ?
O2E C45E H45I 107.5 . . ?
C44E C45E H45I 107.5 . . ?
O2E C45E H45J 107.5 . . ?
C44E C45E H45J 107.5 . . ?
H45I C45E H45J 107.0 . . ?
O2E C46E C47E 113(3) . . ?
O2E C46E H46I 109.0 . . ?
C47E C46E H46I 109.0 . . ?
O2E C46E H46J 109.0 . . ?
C47E C46E H46J 109.0 . . ?
H46I C46E H46J 107.8 . . ?
N7E C47E C46E 112(2) . . ?
N7E C47E H47I 109.2 . . ?
C46E C47E H47I 109.2 . . ?
N7E C47E H47J 109.2 . . ?
C46E C47E H47J 109.2 . . ?
H47I C47E H47J 107.9 . . ?
C49E C48E N6E 116(2) . . ?
C49E C48E K1A 78.7(12) . . ?
N6E C48E K1A 48.3(10) . . ?
C49E C48E H48I 108.3 . . ?
N6E C48E H48I 108.3 . . ?
K1A C48E H48I 93.6 . . ?
C49E C48E H48J 108.3 . . ?
N6E C48E H48J 108.3 . . ?
K1A C48E H48J 153.6 . . ?
H48I C48E H48J 107.4 . . ?
O3E C49E C48E 110(2) . . ?
O3E C49E K1A 42.4(11) . . ?
C48E C49E K1A 77.1(12) . . ?
O3E C49E H49I 109.6 . . ?
C48E C49E H49I 109.6 . . ?
K1A C49E H49I 148.3 . . ?
O3E C49E H49J 109.6 . . ?
C48E C49E H49J 109.6 . . ?
K1A C49E H49J 97.8 . . ?
H49I C49E H49J 108.1 . . ?
O3E C50E C51E 106(3) . . ?
O3E C50E K1A 41.9(11) . . ?
C51E C50E K1A 79.8(18) . . ?
O3E C50E H50I 110.6 . . ?
C51E C50E H50I 110.6 . . ?
K1A C50E H50I 90.4 . . ?
O3E C50E H50J 110.6 . . ?
C51E C50E H50J 110.6 . . ?
K1A C50E H50J 152.0 . . ?
H50I C50E H50J 108.7 . . ?
O4E C51E C50E 107(2) . . ?
O4E C51E H51I 110.4 . . ?
C50E C51E H51I 110.4 . . ?
O4E C51E H51J 110.4 . . ?
C50E C51E H51J 110.4 . . ?
H51I C51E H51J 108.6 . . ?
O4E C52E C53E 107(2) . . ?
O4E C52E H52I 110.3 . . ?
C53E C52E H52I 110.3 . . ?
O4E C52E H52J 110.3 . . ?
C53E C52E H52J 110.3 . . ?
H52I C52E H52J 108.6 . . ?
N7E C53E C52E 111(3) . . ?
N7E C53E H53I 109.4 . . ?
C52E C53E H53I 109.4 . . ?
N7E C53E H53J 109.4 . . ?
C52E C53E H53J 109.4 . . ?
H53I C53E H53J 108.0 . . ?
N6E C54E C55E 114(3) . . ?
N6E C54E H54I 108.8 . . ?
C55E C54E H54I 108.8 . . ?
N6E C54E H54J 108.8 . . ?
C55E C54E H54J 108.8 . . ?
H54I C54E H54J 107.7 . . ?
O5E C55E C54E 109(3) . . ?
O5E C55E H55I 109.8 . . ?
C54E C55E H55I 109.8 . . ?
O5E C55E H55J 109.8 . . ?
C54E C55E H55J 109.8 . . ?
H55I C55E H55J 108.2 . . ?
O5E C56E C57E 111(3) . . ?
O5E C56E H56I 109.4 . . ?
C57E C56E H56I 109.4 . . ?
O5E C56E H56J 109.4 . . ?
C57E C56E H56J 109.4 . . ?
H56I C56E H56J 108.0 . . ?
O6E C57E C56E 108(3) . . ?
O6E C57E H57I 110.1 . . ?
C56E C57E H57I 110.1 . . ?
O6E C57E H57J 110.1 . . ?
C56E C57E H57J 110.1 . . ?
H57I C57E H57J 108.4 . . ?
O6E C58E C59E 115(3) . . ?
O6E C58E H58I 108.6 . . ?
C59E C58E H58I 108.6 . . ?
O6E C58E H58J 108.6 . . ?
C59E C58E H58J 108.6 . . ?
H58I C58E H58J 107.5 . . ?
C58E C59E N7E 118(3) . . ?
C58E C59E H59I 107.9 . . ?
N7E C59E H59I 107.9 . . ?
C58E C59E H59J 107.9 . . ?
N7E C59E H59J 107.9 . . ?
H59I C59E H59J 107.2 . . ?
N1B Fe1B N2B 75.6(2) . . ?
N1B Fe1B N4B 74.4(2) . . ?
N2B Fe1B N4B 150.0(2) . . ?
O6D K1B O4D 107.7(7) . . ?
O6B K1B O5B 63.9(6) . . ?
O1C K1B O5C 99.5(4) . . ?
O6D K1B N7D 65.9(5) . . ?
O4D K1B N7D 63.6(5) . . ?
O1C K1B O3C 98.6(4) . . ?
O5C K1B O3C 106.1(4) . . ?
O6D K1B O5D 62.1(5) . . ?
O4D K1B O5D 124.8(7) . . ?
N7D K1B O5D 127.0(6) . . ?
O1C K1B N6C 63.0(3) . . ?
O5C K1B N6C 63.3(4) . . ?
O3C K1B N6C 63.8(4) . . ?
O6B K1B O2B 101.1(7) . . ?
O5B K1B O2B 147.6(9) . . ?
O6B K1B O1B 120.7(9) . . ?
O5B K1B O1B 101.9(8) . . ?
O2B K1B O1B 59.5(5) . . ?
C5B N1B C1B 116.7(6) . . ?
C5B N1B Fe1B 122.0(5) . . ?
C1B N1B Fe1B 121.3(4) . . ?
N3B N2B C6B 106.4(6) . . ?
N3B N2B Fe1B 136.5(4) . . ?
C6B N2B Fe1B 115.5(5) . . ?
N2B N3B C8B 110.7(5) . . ?
N2B N3B C13B 115.7(5) . . ?
C8B N3B C13B 132.5(6) . . ?
C24B N4B N5B 107.2(6) . . ?
C24B N4B Fe1B 116.1(5) . . ?
N5B N4B Fe1B 136.7(4) . . ?
N4B N5B C26B 110.6(6) . . ?
N4B N5B C31B 115.5(6) . . ?
C26B N5B C31B 132.4(7) . . ?
C2B C1B N1B 124.3(6) . . ?
C2B C1B C6B 124.1(7) . . ?
N1B C1B C6B 111.6(6) . . ?
C1B C2B C3B 118.6(7) . . ?
C1B C2B H2B 120.7 . . ?
C3B C2B H2B 120.7 . . ?
C4B C3B C2B 117.5(6) . . ?
C4B C3B H3B 121.3 . . ?
C2B C3B H3B 121.3 . . ?
C5B C4B C3B 119.1(7) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
N1B C5B C4B 123.8(7) . . ?
N1B C5B C24B 112.6(6) . . ?
C4B C5B C24B 123.4(7) . . ?
N2B C6B C7B 109.5(6) . . ?
N2B C6B C1B 114.9(6) . . ?
C7B C6B C1B 135.6(6) . . ?
C6B C7B C8B 107.2(6) . . ?
C6B C7B H7B 126.4 . . ?
C8B C7B H7B 126.4 . . ?
N3B C8B C7B 106.1(6) . . ?
N3B C8B C9B 124.1(5) . . ?
C7B C8B C9B 129.5(6) . . ?
C11B C9B C8B 108.3(7) . . ?
C11B C9B C10B 108.7(7) . . ?
C8B C9B C10B 107.7(6) . . ?
C11B C9B C12B 109.6(6) . . ?
C8B C9B C12B 113.8(6) . . ?
C10B C9B C12B 108.8(7) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3B C13B C14B 113.2(5) . . ?
N3B C13B H13C 108.9 . . ?
C14B C13B H13C 108.9 . . ?
N3B C13B H13D 108.9 . . ?
C14B C13B H13D 108.9 . . ?
H13C C13B H13D 107.8 . . ?
C13B C14B C15B 116.3(6) . . ?
C13B C14B H14C 108.2 . . ?
C15B C14B H14C 108.2 . . ?
C13B C14B H14D 108.2 . . ?
C15B C14B H14D 108.2 . . ?
H14C C14B H14D 107.4 . . ?
C14B C15B B1B 118.6(6) . . ?
C14B C15B H15C 107.7 . . ?
B1B C15B H15C 107.7 . . ?
C14B C15B H15D 107.7 . . ?
B1B C15B H15D 107.7 . . ?
H15C C15B H15D 107.1 . . ?
C23B C16B C17B 113.7(6) . . ?
C23B C16B B1B 111.3(6) . . ?
C17B C16B B1B 108.1(6) . . ?
C23B C16B H16B 107.8 . . ?
C17B C16B H16B 107.8 . . ?
B1B C16B H16B 107.8 . . ?
C18B C17B C16B 115.4(6) . . ?
C18B C17B H17C 108.4 . . ?
C16B C17B H17C 108.4 . . ?
C18B C17B H17D 108.4 . . ?
C16B C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
C19B C18B C17B 115.7(6) . . ?
C19B C18B H18C 108.4 . . ?
C17B C18B H18C 108.4 . . ?
C19B C18B H18D 108.4 . . ?
C17B C18B H18D 108.4 . . ?
H18C C18B H18D 107.4 . . ?
C18B C19B C20B 115.5(6) . . ?
C18B C19B H19C 108.4 . . ?
C20B C19B H19C 108.4 . . ?
C18B C19B H19D 108.4 . . ?
C20B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C19B C20B C21B 113.7(6) . . ?
C19B C20B B1B 110.3(6) . . ?
C21B C20B B1B 108.9(6) . . ?
C19B C20B H20B 107.9 . . ?
C21B C20B H20B 107.9 . . ?
B1B C20B H20B 107.9 . . ?
C22B C21B C20B 116.6(7) . . ?
C22B C21B H21C 108.1 . . ?
C20B C21B H21C 108.1 . . ?
C22B C21B H21D 108.1 . . ?
C20B C21B H21D 108.1 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B C23B 113.9(6) . . ?
C21B C22B H22C 108.8 . . ?
C23B C22B H22C 108.8 . . ?
C21B C22B H22D 108.8 . . ?
C23B C22B H22D 108.8 . . ?
H22C C22B H22D 107.7 . . ?
C16B C23B C22B 116.2(6) . . ?
C16B C23B H23C 108.2 . . ?
C22B C23B H23C 108.2 . . ?
C16B C23B H23D 108.2 . . ?
C22B C23B H23D 108.2 . . ?
H23C C23B H23D 107.4 . . ?
N4B C24B C25B 109.3(7) . . ?
N4B C24B C5B 114.7(7) . . ?
C25B C24B C5B 135.9(6) . . ?
C26B C25B C24B 105.4(7) . . ?
C26B C25B H25B 127.3 . . ?
C24B C25B H25B 127.3 . . ?
N5B C26B C25B 107.4(7) . . ?
N5B C26B C27B 124.4(7) . . ?
C25B C26B C27B 127.9(7) . . ?
C29B C27B C28B 108.3(9) . . ?
C29B C27B C30B 110.9(8) . . ?
C28B C27B C30B 106.0(8) . . ?
C29B C27B C26B 109.9(7) . . ?
C28B C27B C26B 112.8(7) . . ?
C30B C27B C26B 108.8(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N5B C31B C32B 110.3(6) . . ?
N5B C31B H31C 109.6 . . ?
C32B C31B H31C 109.6 . . ?
N5B C31B H31D 109.6 . . ?
C32B C31B H31D 109.6 . . ?
H31C C31B H31D 108.1 . . ?
C33B C32B C31B 116.5(7) . . ?
C33B C32B H32C 108.2 . . ?
C31B C32B H32C 108.2 . . ?
C33B C32B H32D 108.2 . . ?
C31B C32B H32D 108.2 . . ?
H32C C32B H32D 107.3 . . ?
C32B C33B B2B 117.0(7) . . ?
C32B C33B H33C 108.0 . . ?
B2B C33B H33C 108.0 . . ?
C32B C33B H33D 108.0 . . ?
B2B C33B H33D 108.0 . . ?
H33C C33B H33D 107.3 . . ?
C35B C34B C41B 114.2(7) . . ?
C35B C34B B2B 110.7(7) . . ?
C41B C34B B2B 109.4(6) . . ?
C35B C34B H34B 107.4 . . ?
C41B C34B H34B 107.4 . . ?
B2B C34B H34B 107.4 . . ?
C34B C35B C36B 115.0(7) . . ?
C34B C35B H35C 108.5 . . ?
C36B C35B H35C 108.5 . . ?
C34B C35B H35D 108.5 . . ?
C36B C35B H35D 108.5 . . ?
H35C C35B H35D 107.5 . . ?
C37B C36B C35B 115.4(7) . . ?
C37B C36B H36C 108.4 . . ?
C35B C36B H36C 108.4 . . ?
C37B C36B H36D 108.4 . . ?
C35B C36B H36D 108.4 . . ?
H36C C36B H36D 107.5 . . ?
C36B C37B C38B 115.9(8) . . ?
C36B C37B H37C 108.3 . . ?
C38B C37B H37C 108.3 . . ?
C36B C37B H37D 108.3 . . ?
C38B C37B H37D 108.3 . . ?
H37C C37B H37D 107.4 . . ?
C39B C38B C37B 112.8(7) . . ?
C39B C38B B2B 110.0(7) . . ?
C37B C38B B2B 108.6(7) . . ?
C39B C38B H38B 108.5 . . ?
C37B C38B H38B 108.5 . . ?
B2B C38B H38B 108.5 . . ?
C40B C39B C38B 116.9(7) . . ?
C40B C39B H39C 108.1 . . ?
C38B C39B H39C 108.1 . . ?
C40B C39B H39D 108.1 . . ?
C38B C39B H39D 108.1 . . ?
H39C C39B H39D 107.3 . . ?
C39B C40B C41B 112.4(6) . . ?
C39B C40B H40C 109.1 . . ?
C41B C40B H40C 109.1 . . ?
C39B C40B H40D 109.1 . . ?
C41B C40B H40D 109.1 . . ?
H40C C40B H40D 107.9 . . ?
C34B C41B C40B 117.6(7) . . ?
C34B C41B H41C 107.9 . . ?
C40B C41B H41C 107.9 . . ?
C34B C41B H41D 107.9 . . ?
C40B C41B H41D 107.9 . . ?
H41C C41B H41D 107.2 . . ?
C15B B1B C16B 116.1(7) . . ?
C15B B1B C20B 112.4(6) . . ?
C16B B1B C20B 104.2(5) . . ?
C15B B1B H1B 107.9 . . ?
C16B B1B H1B 107.9 . . ?
C20B B1B H1B 107.9 . . ?
C34B B2B C38B 105.4(6) . . ?
C34B B2B C33B 114.3(6) . . ?
C38B B2B C33B 115.1(7) . . ?
C34B B2B H2B1 107.2 . . ?
C38B B2B H2B1 107.2 . . ?
C33B B2B H2B1 107.2 . . ?
C48B N6B C54B 112.1(17) . . ?
C48B N6B C42B 112.4(17) . . ?
C54B N6B C42B 107.7(18) . . ?
C48B N6B K1B 110.9(14) . . ?
C54B N6B K1B 107.1(14) . . ?
C42B N6B K1B 106.4(16) . . ?
C53B N7B C59B 108.4(17) . . ?
C53B N7B C47B 110.5(17) . . ?
C59B N7B C47B 113.6(17) . . ?
C53B N7B K1B 111.5(15) . . ?
C59B N7B K1B 102.4(14) . . ?
C47B N7B K1B 110.2(14) . . ?
C43B O1B C44B 113.3(17) . . ?
C43B O1B K1B 118.6(15) . . ?
C44B O1B K1B 117.3(17) . . ?
C45B O2B C46B 112.0(17) . . ?
C45B O2B K1B 115(2) . . ?
C46B O2B K1B 116.4(18) . . ?
C49B O3B C50B 115.0(16) . . ?
C49B O3B K1B 120.5(15) . . ?
C50B O3B K1B 117.1(15) . . ?
C51B O4B C52B 107.9(16) . . ?
C51B O4B K1B 116.3(16) . . ?
C52B O4B K1B 118.6(14) . . ?
C56B O5B C55B 107.9(16) . . ?
C56B O5B K1B 111.9(11) . . ?
C55B O5B K1B 121.2(19) . . ?
C58B O6B C57B 110.1(15) . . ?
C58B O6B K1B 117.7(18) . . ?
C57B O6B K1B 119.9(12) . . ?
N6B C42B C43B 113(2) . . ?
N6B C42B H42C 108.9 . . ?
C43B C42B H42C 108.9 . . ?
N6B C42B H42D 108.9 . . ?
C43B C42B H42D 108.9 . . ?
H42C C42B H42D 107.8 . . ?
O1B C43B C42B 111(2) . . ?
O1B C43B H43C 109.4 . . ?
C42B C43B H43C 109.4 . . ?
O1B C43B H43D 109.4 . . ?
C42B C43B H43D 109.4 . . ?
H43C C43B H43D 108.0 . . ?
O1B C44B C45B 110(2) . . ?
O1B C44B H44C 109.6 . . ?
C45B C44B H44C 109.6 . . ?
O1B C44B H44D 109.6 . . ?
C45B C44B H44D 109.6 . . ?
H44C C44B H44D 108.1 . . ?
O2B C45B C44B 110(2) . . ?
O2B C45B H45C 109.6 . . ?
C44B C45B H45C 109.6 . . ?
O2B C45B H45D 109.6 . . ?
C44B C45B H45D 109.6 . . ?
H45C C45B H45D 108.1 . . ?
O2B C46B C47B 109.2(19) . . ?
O2B C46B H46C 109.8 . . ?
C47B C46B H46C 109.8 . . ?
O2B C46B H46D 109.8 . . ?
C47B C46B H46D 109.8 . . ?
H46C C46B H46D 108.3 . . ?
N7B C47B C46B 110.6(19) . . ?
N7B C47B H47C 109.5 . . ?
C46B C47B H47C 109.5 . . ?
N7B C47B H47D 109.5 . . ?
C46B C47B H47D 109.5 . . ?
H47C C47B H47D 108.1 . . ?
N6B C48B C49B 116(2) . . ?
N6B C48B H48C 108.2 . . ?
C49B C48B H48C 108.2 . . ?
N6B C48B H48D 108.2 . . ?
C49B C48B H48D 108.2 . . ?
H48C C48B H48D 107.3 . . ?
O3B C49B C48B 108.8(18) . . ?
O3B C49B H49C 109.9 . . ?
C48B C49B H49C 109.9 . . ?
O3B C49B H49D 109.9 . . ?
C48B C49B H49D 109.9 . . ?
H49C C49B H49D 108.3 . . ?
O3B C50B C51B 110.4(19) . . ?
O3B C50B H50C 109.6 . . ?
C51B C50B H50C 109.6 . . ?
O3B C50B H50D 109.6 . . ?
C51B C50B H50D 109.6 . . ?
H50C C50B H50D 108.1 . . ?
O4B C51B C50B 108(2) . . ?
O4B C51B H51C 110.0 . . ?
C50B C51B H51C 110.0 . . ?
O4B C51B H51D 110.0 . . ?
C50B C51B H51D 110.0 . . ?
H51C C51B H51D 108.4 . . ?
O4B C52B C53B 107.7(18) . . ?
O4B C52B H52C 110.2 . . ?
C53B C52B H52C 110.2 . . ?
O4B C52B H52D 110.2 . . ?
C53B C52B H52D 110.2 . . ?
H52C C52B H52D 108.5 . . ?
N7B C53B C52B 112.3(18) . . ?
N7B C53B H53C 109.2 . . ?
C52B C53B H53C 109.1 . . ?
N7B C53B H53D 109.2 . . ?
C52B C53B H53D 109.1 . . ?
H53C C53B H53D 107.9 . . ?
N6B C54B C55B 115(2) . . ?
N6B C54B H54C 108.5 . . ?
C55B C54B H54C 108.5 . . ?
N6B C54B H54D 108.5 . . ?
C55B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
O5B C55B C54B 108(2) . . ?
O5B C55B H55C 110.2 . . ?
C54B C55B H55C 110.2 . . ?
O5B C55B H55D 110.2 . . ?
C54B C55B H55D 110.2 . . ?
H55C C55B H55D 108.5 . . ?
O5B C56B C57B 117.0(15) . . ?
O5B C56B K1B 46.1(8) . . ?
C57B C56B K1B 81.4(10) . . ?
O5B C56B H56C 108.0 . . ?
C57B C56B H56C 108.0 . . ?
K1B C56B H56C 94.5 . . ?
O5B C56B H56D 108.0 . . ?
C57B C56B H56D 108.0 . . ?
K1B C56B H56D 151.5 . . ?
H56C C56B H56D 107.3 . . ?
O6B C57B C56B 110.0(15) . . ?
O6B C57B H57C 109.7 . . ?
C56B C57B H57C 109.7 . . ?
O6B C57B H57D 109.7 . . ?
C56B C57B H57D 109.7 . . ?
H57C C57B H57D 108.2 . . ?
O6B C58B C59B 107.5(19) . . ?
O6B C58B H58C 110.2 . . ?
C59B C58B H58C 110.2 . . ?
O6B C58B H58D 110.2 . . ?
C59B C58B H58D 110.2 . . ?
H58C C58B H58D 108.5 . . ?
N7B C59B C58B 113(2) . . ?
N7B C59B H59C 109.1 . . ?
C58B C59B H59C 109.1 . . ?
N7B C59B H59D 109.1 . . ?
C58B C59B H59D 109.1 . . ?
H59C C59B H59D 107.8 . . ?
C42C N6C C54C 108.7(13) . . ?
C42C N6C C48C 110.3(11) . . ?
C54C N6C C48C 111.8(12) . . ?
C42C N6C K1B 108.5(8) . . ?
C54C N6C K1B 107.1(8) . . ?
C48C N6C K1B 110.3(9) . . ?
C53C N7C C47C 108.9(12) . . ?
C53C N7C C59C 108.9(12) . . ?
C47C N7C C59C 108.8(12) . . ?
C53C N7C K1B 110.9(9) . . ?
C47C N7C K1B 112.5(8) . . ?
C59C N7C K1B 106.7(9) . . ?
C43C O1C C44C 108.4(11) . . ?
C43C O1C K1B 117.0(8) . . ?
C44C O1C K1B 116.1(9) . . ?
C45C O2C C46C 110.9(12) . . ?
C45C O2C K1B 112.1(10) . . ?
C46C O2C K1B 122.2(9) . . ?
C50C O3C C49C 110.5(10) . . ?
C50C O3C K1B 116.0(9) . . ?
C49C O3C K1B 114.1(9) . . ?
C51C O4C C52C 108.0(11) . . ?
C51C O4C K1B 117.3(8) . . ?
C52C O4C K1B 125.7(8) . . ?
C55C O5C C56C 112.4(13) . . ?
C55C O5C K1B 118.7(9) . . ?
C56C O5C K1B 116.8(9) . . ?
C58C O6C C57C 110.9(11) . . ?
C58C O6C K1B 118.9(11) . . ?
C57C O6C K1B 115.7(9) . . ?
C43C C42C N6C 114.4(12) . . ?
C43C C42C H42E 108.7 . . ?
N6C C42C H42E 108.7 . . ?
C43C C42C H42F 108.7 . . ?
N6C C42C H42F 108.7 . . ?
H42E C42C H42F 107.6 . . ?
O1C C43C C42C 110.7(12) . . ?
O1C C43C H43E 109.5 . . ?
C42C C43C H43E 109.5 . . ?
O1C C43C H43F 109.5 . . ?
C42C C43C H43F 109.5 . . ?
H43E C43C H43F 108.1 . . ?
O1C C44C C45C 108.1(14) . . ?
O1C C44C H44E 110.1 . . ?
C45C C44C H44E 110.1 . . ?
O1C C44C H44F 110.1 . . ?
C45C C44C H44F 110.1 . . ?
H44E C44C H44F 108.4 . . ?
O2C C45C C44C 113.1(14) . . ?
O2C C45C H45E 109.0 . . ?
C44C C45C H45E 109.0 . . ?
O2C C45C H45F 109.0 . . ?
C44C C45C H45F 109.0 . . ?
H45E C45C H45F 107.8 . . ?
O2C C46C C47C 107.6(14) . . ?
O2C C46C H46E 110.2 . . ?
C47C C46C H46E 110.2 . . ?
O2C C46C H46F 110.2 . . ?
C47C C46C H46F 110.2 . . ?
H46E C46C H46F 108.5 . . ?
N7C C47C C46C 113.1(12) . . ?
N7C C47C H47E 109.0 . . ?
C46C C47C H47E 109.0 . . ?
N7C C47C H47F 109.0 . . ?
C46C C47C H47F 109.0 . . ?
H47E C47C H47F 107.8 . . ?
C49C C48C N6C 114.5(13) . . ?
C49C C48C H48E 108.6 . . ?
N6C C48C H48E 108.6 . . ?
C49C C48C H48F 108.6 . . ?
N6C C48C H48F 108.6 . . ?
H48E C48C H48F 107.6 . . ?
O3C C49C C48C 109.4(11) . . ?
O3C C49C H49E 109.8 . . ?
C48C C49C H49E 109.8 . . ?
O3C C49C H49F 109.8 . . ?
C48C C49C H49F 109.8 . . ?
H49E C49C H49F 108.2 . . ?
O3C C50C C51C 112.0(12) . . ?
O3C C50C H50E 109.2 . . ?
C51C C50C H50E 109.2 . . ?
O3C C50C H50F 109.2 . . ?
C51C C50C H50F 109.2 . . ?
H50E C50C H50F 107.9 . . ?
O4C C51C C50C 108.4(15) . . ?
O4C C51C H51E 110.0 . . ?
C50C C51C H51E 110.0 . . ?
O4C C51C H51F 110.0 . . ?
C50C C51C H51F 110.0 . . ?
H51E C51C H51F 108.4 . . ?
O4C C52C C53C 107.5(12) . . ?
O4C C52C H52E 110.2 . . ?
C53C C52C H52E 110.2 . . ?
O4C C52C H52F 110.2 . . ?
C53C C52C H52F 110.2 . . ?
H52E C52C H52F 108.5 . . ?
N7C C53C C52C 114.2(12) . . ?
N7C C53C H53E 108.7 . . ?
C52C C53C H53E 108.7 . . ?
N7C C53C H53F 108.7 . . ?
C52C C53C H53F 108.7 . . ?
H53E C53C H53F 107.6 . . ?
C55C C54C N6C 118.7(13) . . ?
C55C C54C H54E 107.6 . . ?
N6C C54C H54E 107.6 . . ?
C55C C54C H54F 107.6 . . ?
N6C C54C H54F 107.6 . . ?
H54E C54C H54F 107.1 . . ?
O5C C55C C54C 108.0(14) . . ?
O5C C55C H55E 110.1 . . ?
C54C C55C H55E 110.1 . . ?
O5C C55C H55F 110.1 . . ?
C54C C55C H55F 110.1 . . ?
H55E C55C H55F 108.4 . . ?
O5C C56C C57C 111.0(15) . . ?
O5C C56C H56E 109.4 . . ?
C57C C56C H56E 109.4 . . ?
O5C C56C H56F 109.4 . . ?
C57C C56C H56F 109.4 . . ?
H56E C56C H56F 108.0 . . ?
O6C C57C C56C 108.3(13) . . ?
O6C C57C H57E 110.0 . . ?
C56C C57C H57E 110.0 . . ?
O6C C57C H57F 110.0 . . ?
C56C C57C H57F 110.0 . . ?
H57E C57C H57F 108.4 . . ?
O6C C58C C59C 110.4(13) . . ?
O6C C58C H58E 109.6 . . ?
C59C C58C H58E 109.6 . . ?
O6C C58C H58F 109.6 . . ?
C59C C58C H58F 109.6 . . ?
H58E C58C H58F 108.1 . . ?
C58C C59C N7C 118.0(15) . . ?
C58C C59C H59E 107.8 . . ?
N7C C59C H59E 107.8 . . ?
C58C C59C H59F 107.8 . . ?
N7C C59C H59F 107.8 . . ?
H59E C59C H59F 107.1 . . ?
C42D N6D C48D 112.1(18) . . ?
C42D N6D C54D 112(2) . . ?
C48D N6D C54D 105.9(18) . . ?
C42D N6D K1B 110.7(12) . . ?
C48D N6D K1B 108.8(13) . . ?
C54D N6D K1B 106.7(14) . . ?
C53D N7D C47D 110.7(18) . . ?
C53D N7D C59D 106.6(18) . . ?
C47D N7D C59D 111(2) . . ?
C53D N7D K1B 107.9(13) . . ?
C47D N7D K1B 113.6(14) . . ?
C59D N7D K1B 106.3(12) . . ?
C43D O1D C44D 110.0(19) . . ?
C43D O1D K1B 119.5(15) . . ?
C44D O1D K1B 111(2) . . ?
C46D O2D C45D 118.8(19) . . ?
C46D O2D K1B 113.3(16) . . ?
C45D O2D K1B 120.5(15) . . ?
C49D O3D C50D 112.9(17) . . ?
C49D O3D K1B 118.3(16) . . ?
C50D O3D K1B 114.1(14) . . ?
C51D O4D C52D 107.1(18) . . ?
C51D O4D K1B 116.4(17) . . ?
C52D O4D K1B 116.5(15) . . ?
C55D O5D C56D 114(2) . . ?
C55D O5D K1B 130.9(15) . . ?
C56D O5D K1B 110.7(15) . . ?
C58D O6D C57D 110.4(18) . . ?
C58D O6D K1B 112.9(14) . . ?
C57D O6D K1B 113.4(14) . . ?
N6D C42D C43D 113(2) . . ?
N6D C42D H42G 108.9 . . ?
C43D C42D H42G 108.9 . . ?
N6D C42D H42H 108.9 . . ?
C43D C42D H42H 108.9 . . ?
H42G C42D H42H 107.8 . . ?
O1D C43D C42D 115(2) . . ?
O1D C43D H43G 108.4 . . ?
C42D C43D H43G 108.4 . . ?
O1D C43D H43H 108.4 . . ?
C42D C43D H43H 108.4 . . ?
H43G C43D H43H 107.5 . . ?
O1D C44D C45D 112(2) . . ?
O1D C44D H44G 109.2 . . ?
C45D C44D H44G 109.2 . . ?
O1D C44D H44H 109.2 . . ?
C45D C44D H44H 109.2 . . ?
H44G C44D H44H 107.9 . . ?
O2D C45D C44D 115(2) . . ?
O2D C45D H45G 108.5 . . ?
C44D C45D H45G 108.5 . . ?
O2D C45D H45H 108.5 . . ?
C44D C45D H45H 108.5 . . ?
H45G C45D H45H 107.5 . . ?
O2D C46D C47D 108(2) . . ?
O2D C46D H46G 110.1 . . ?
C47D C46D H46G 110.1 . . ?
O2D C46D H46H 110.1 . . ?
C47D C46D H46H 110.1 . . ?
H46G C46D H46H 108.4 . . ?
N7D C47D C46D 108(2) . . ?
N7D C47D H47G 110.1 . . ?
C46D C47D H47G 110.1 . . ?
N7D C47D H47H 110.1 . . ?
C46D C47D H47H 110.1 . . ?
H47G C47D H47H 108.4 . . ?
C49D C48D N6D 115(2) . . ?
C49D C48D H48G 108.5 . . ?
N6D C48D H48G 108.5 . . ?
C49D C48D H48H 108.5 . . ?
N6D C48D H48H 108.5 . . ?
H48G C48D H48H 107.5 . . ?
O3D C49D C48D 111(2) . . ?
O3D C49D H49G 109.5 . . ?
C48D C49D H49G 109.5 . . ?
O3D C49D H49H 109.5 . . ?
C48D C49D H49H 109.5 . . ?
H49G C49D H49H 108.1 . . ?
O3D C50D C51D 108(2) . . ?
O3D C50D H50G 110.0 . . ?
C51D C50D H50G 110.0 . . ?
O3D C50D H50H 110.0 . . ?
C51D C50D H50H 110.0 . . ?
H50G C50D H50H 108.4 . . ?
O4D C51D C50D 110(2) . . ?
O4D C51D H51G 109.7 . . ?
C50D C51D H51G 109.7 . . ?
O4D C51D H51H 109.7 . . ?
C50D C51D H51H 109.7 . . ?
H51G C51D H51H 108.2 . . ?
O4D C52D C53D 109(2) . . ?
O4D C52D H52G 109.9 . . ?
C53D C52D H52G 109.9 . . ?
O4D C52D H52H 109.9 . . ?
C53D C52D H52H 109.9 . . ?
H52G C52D H52H 108.3 . . ?
N7D C53D C52D 109(2) . . ?
N7D C53D K1B 48.7(9) . . ?
C52D C53D K1B 79.8(14) . . ?
N7D C53D H53G 109.9 . . ?
C52D C53D H53G 109.9 . . ?
K1B C53D H53G 158.4 . . ?
N7D C53D H53H 109.9 . . ?
C52D C53D H53H 109.9 . . ?
K1B C53D H53H 85.1 . . ?
H53G C53D H53H 108.3 . . ?
N6D C54D C55D 116(2) . . ?
N6D C54D H54G 108.2 . . ?
C55D C54D H54G 108.2 . . ?
N6D C54D H54H 108.2 . . ?
C55D C54D H54H 108.2 . . ?
H54G C54D H54H 107.4 . . ?
O5D C55D C54D 107(2) . . ?
O5D C55D H55G 110.4 . . ?
C54D C55D H55G 110.4 . . ?
O5D C55D H55H 110.4 . . ?
C54D C55D H55H 110.4 . . ?
H55G C55D H55H 108.6 . . ?
O5D C56D C57D 109(2) . . ?
O5D C56D H56G 109.9 . . ?
C57D C56D H56G 109.9 . . ?
O5D C56D H56H 109.9 . . ?
C57D C56D H56H 109.9 . . ?
H56G C56D H56H 108.3 . . ?
O6D C57D C56D 105(2) . . ?
O6D C57D K1B 44.7(10) . . ?
C56D C57D K1B 80.0(14) . . ?
O6D C57D H57G 110.7 . . ?
C56D C57D H57G 110.7 . . ?
K1B C57D H57G 86.3 . . ?
O6D C57D H57H 110.7 . . ?
C56D C57D H57H 110.7 . . ?
K1B C57D H57H 155.4 . . ?
H57G C57D H57H 108.8 . . ?
O6D C58D C59D 111.8(19) . . ?
O6D C58D K1B 45.6(11) . . ?
C59D C58D K1B 79.3(11) . . ?
O6D C58D H58G 109.3 . . ?
C59D C58D H58G 109.3 . . ?
K1B C58D H58G 153.2 . . ?
O6D C58D H58H 109.3 . . ?
C59D C58D H58H 109.3 . . ?
K1B C58D H58H 92.1 . . ?
H58G C58D H58H 107.9 . . ?
C58D C59D N7D 114.7(18) . . ?
C58D C59D K1B 76.3(11) . . ?
N7D C59D K1B 49.5(9) . . ?
C58D C59D H59G 108.6 . . ?
N7D C59D H59G 108.6 . . ?
K1B C59D H59G 94.0 . . ?
C58D C59D H59H 108.6 . . ?
N7D C59D H59H 108.6 . . ?
K1B C59D H59H 154.3 . . ?
H59G C59D H59H 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N2A N3A C8A -4.3(8) . . . . ?
Fe1A N2A N3A C8A 174.5(5) . . . . ?
C6A N2A N3A C13A 168.4(6) . . . . ?
Fe1A N2A N3A C13A -12.7(10) . . . . ?
C24A N4A N5A C26A -0.2(7) . . . . ?
Fe1A N4A N5A C26A 167.6(5) . . . . ?
C24A N4A N5A C31A 168.0(6) . . . . ?
Fe1A N4A N5A C31A -24.3(9) . . . . ?
C5A N1A C1A C2A -2.6(9) . . . . ?
Fe1A N1A C1A C2A 179.4(5) . . . . ?
C5A N1A C1A C6A 178.0(6) . . . . ?
Fe1A N1A C1A C6A 0.0(8) . . . . ?
N1A C1A C2A C3A 2.2(11) . . . . ?
C6A C1A C2A C3A -178.4(7) . . . . ?
C1A C2A C3A C4A -0.4(11) . . . . ?
C2A C3A C4A C5A -0.8(10) . . . . ?
C3A C4A C5A N1A 0.4(10) . . . . ?
C3A C4A C5A C24A 179.1(6) . . . . ?
C1A N1A C5A C4A 1.3(9) . . . . ?
Fe1A N1A C5A C4A 179.3(5) . . . . ?
C1A N1A C5A C24A -177.6(5) . . . . ?
Fe1A N1A C5A C24A 0.4(7) . . . . ?
N3A N2A C6A C7A 4.3(8) . . . . ?
Fe1A N2A C6A C7A -174.9(5) . . . . ?
N3A N2A C6A C1A -177.3(6) . . . . ?
Fe1A N2A C6A C1A 3.5(7) . . . . ?
N1A C1A C6A N2A -2.4(9) . . . . ?
C2A C1A C6A N2A 178.2(6) . . . . ?
N1A C1A C6A C7A 175.4(8) . . . . ?
C2A C1A C6A C7A -4.0(13) . . . . ?
N2A C6A C7A C8A -2.5(8) . . . . ?
C1A C6A C7A C8A 179.5(8) . . . . ?
C6A C7A C8A N3A 0.0(8) . . . . ?
C6A C7A C8A C9A 173.7(8) . . . . ?
N2A N3A C8A C7A 2.7(8) . . . . ?
C13A N3A C8A C7A -169.7(7) . . . . ?
N2A N3A C8A C9A -171.4(7) . . . . ?
C13A N3A C8A C9A 16.3(12) . . . . ?
C7A C8A C9A C10A 6.7(13) . . . . ?
N3A C8A C9A C10A 179.2(8) . . . . ?
C7A C8A C9A C12A -111.7(10) . . . . ?
N3A C8A C9A C12A 60.9(11) . . . . ?
C7A C8A C9A C11A 126.7(9) . . . . ?
N3A C8A C9A C11A -60.8(11) . . . . ?
N2A N3A C13A C14A -81.6(8) . . . . ?
C8A N3A C13A C14A 89.9(9) . . . . ?
N3A C13A C14A C15A 58.1(10) . . . . ?
C13A C14A C15A B1A 64.3(11) . . . . ?
C23A C16A C17A C18A -69.0(10) . . . . ?
B1A C16A C17A C18A 54.7(10) . . . . ?
C16A C17A C18A C19A -40.1(11) . . . . ?
C17A C18A C19A C20A 39.5(12) . . . . ?
C18A C19A C20A C21A 70.5(12) . . . . ?
C18A C19A C20A B1A -52.9(11) . . . . ?
C19A C20A C21A C22A -67.9(10) . . . . ?
B1A C20A C21A C22A 53.1(9) . . . . ?
C20A C21A C22A C23A -40.4(9) . . . . ?
C17A C16A C23A C22A 68.6(10) . . . . ?
B1A C16A C23A C22A -52.4(10) . . . . ?
C21A C22A C23A C16A 40.5(10) . . . . ?
N5A N4A C24A C25A 0.0(7) . . . . ?
Fe1A N4A C24A C25A -170.6(4) . . . . ?
N5A N4A C24A C5A -178.7(5) . . . . ?
Fe1A N4A C24A C5A 10.8(7) . . . . ?
C4A C5A C24A N4A 173.8(6) . . . . ?
N1A C5A C24A N4A -7.4(8) . . . . ?
C4A C5A C24A C25A -4.5(12) . . . . ?
N1A C5A C24A C25A 174.3(7) . . . . ?
N4A C24A C25A C26A 0.2(8) . . . . ?
C5A C24A C25A C26A 178.5(7) . . . . ?
C24A C25A C26A N5A -0.3(7) . . . . ?
C24A C25A C26A C27A 171.9(7) . . . . ?
N4A N5A C26A C25A 0.3(7) . . . . ?
C31A N5A C26A C25A -164.5(7) . . . . ?
N4A N5A C26A C27A -172.6(6) . . . . ?
C31A N5A C26A C27A 22.6(11) . . . . ?
C25A C26A C27A C29A 127.5(8) . . . . ?
N5A C26A C27A C29A -61.3(9) . . . . ?
C25A C26A C27A C28A 5.9(11) . . . . ?
N5A C26A C27A C28A 177.1(7) . . . . ?
C25A C26A C27A C30A -111.3(8) . . . . ?
N5A C26A C27A C30A 59.9(8) . . . . ?
N4A N5A C31A C32A -80.7(8) . . . . ?
C26A N5A C31A C32A 83.5(10) . . . . ?
N5A C31A C32A C33A 63.5(10) . . . . ?
C31A C32A C33A B2A 58.7(10) . . . . ?
C41A C34A C35A C36A 71.5(9) . . . . ?
B2A C34A C35A C36A -51.3(9) . . . . ?
C34A C35A C36A C37A 38.0(10) . . . . ?
C35A C36A C37A C38A -38.3(10) . . . . ?
C36A C37A C38A C39A -71.8(9) . . . . ?
C36A C37A C38A B2A 55.9(9) . . . . ?
C37A C38A C39A C40A 71.8(9) . . . . ?
B2A C38A C39A C40A -53.6(10) . . . . ?
C38A C39A C40A C41A 41.5(10) . . . . ?
C35A C34A C41A C40A -67.8(9) . . . . ?
B2A C34A C41A C40A 54.5(10) . . . . ?
C39A C40A C41A C34A -44.3(11) . . . . ?
C14A C15A B1A C16A 37.4(11) . . . . ?
C14A C15A B1A C20A 163.8(8) . . . . ?
C23A C16A B1A C15A -170.6(7) . . . . ?
C17A C16A B1A C15A 63.9(10) . . . . ?
C23A C16A B1A C20A 58.1(9) . . . . ?
C17A C16A B1A C20A -67.4(9) . . . . ?
C21A C20A B1A C15A 168.6(7) . . . . ?
C19A C20A B1A C15A -66.5(9) . . . . ?
C21A C20A B1A C16A -59.4(10) . . . . ?
C19A C20A B1A C16A 65.5(8) . . . . ?
C39A C38A B2A C33A -61.2(8) . . . . ?
C37A C38A B2A C33A 171.4(6) . . . . ?
C39A C38A B2A C34A 61.5(9) . . . . ?
C37A C38A B2A C34A -66.0(8) . . . . ?
C32A C33A B2A C38A 167.8(6) . . . . ?
C32A C33A B2A C34A 49.5(9) . . . . ?
C35A C34A B2A C38A 63.7(8) . . . . ?
C41A C34A B2A C38A -61.6(10) . . . . ?
C35A C34A B2A C33A -173.3(6) . . . . ?
C41A C34A B2A C33A 61.5(9) . . . . ?
C48A N6A C42A C43A 70.7(10) . . . . ?
C54A N6A C42A C43A -168.4(7) . . . . ?
K1A N6A C42A C43A -48.7(9) . . . . ?
C44A O1A C43A C42A -175.6(9) . . . . ?
K1A O1A C43A C42A -43.0(11) . . . . ?
N6A C42A C43A O1A 63.9(11) . . . . ?
C43A O1A C44A C45A -175.8(9) . . . . ?
K1A O1A C44A C45A 48.8(11) . . . . ?
C46A O2A C45A C44A -175.4(8) . . . . ?
K1A O2A C45A C44A 39.6(10) . . . . ?
O1A C44A C45A O2A -59.5(12) . . . . ?
C45A O2A C46A C47A 174.6(8) . . . . ?
K1A O2A C46A C47A -41.0(10) . . . . ?
O2A C46A C47A N7A 58.2(10) . . . . ?
C53A N7A C47A C46A -167.9(8) . . . . ?
C59A N7A C47A C46A 73.3(9) . . . . ?
K1A N7A C47A C46A -45.8(8) . . . . ?
C42A N6A C48A C49A -167.9(8) . . . . ?
C54A N6A C48A C49A 72.6(11) . . . . ?
K1A N6A C48A C49A -49.1(10) . . . . ?
C50A O3A C49A C48A -179.7(8) . . . . ?
K1A O3A C49A C48A -35.8(11) . . . . ?
N6A C48A C49A O3A 57.8(11) . . . . ?
C49A O3A C50A C51A -167.6(8) . . . . ?
K1A O3A C50A C51A 45.7(10) . . . . ?
C52A O4A C51A C50A -174.2(10) . . . . ?
K1A O4A C51A C50A 52.7(12) . . . . ?
O3A C50A C51A O4A -65.5(12) . . . . ?
C51A O4A C52A C53A -177.2(10) . . . . ?
K1A O4A C52A C53A -45.2(10) . . . . ?
C59A N7A C53A C52A -165.5(8) . . . . ?
C47A N7A C53A C52A 75.3(9) . . . . ?
K1A N7A C53A C52A -46.5(9) . . . . ?
O4A C52A C53A N7A 62.6(11) . . . . ?
C42A N6A C54A C55A 72.6(10) . . . . ?
C48A N6A C54A C55A -165.6(9) . . . . ?
K1A N6A C54A C55A -45.0(11) . . . . ?
C56A O5A C55A C54A -177.5(10) . . . . ?
K1A O5A C55A C54A -42.7(11) . . . . ?
N6A C54A C55A O5A 58.6(13) . . . . ?
C55A O5A C56A C57A -175.2(10) . . . . ?
K1A O5A C56A C57A 46.2(12) . . . . ?
C58A O6A C57A C56A -176.9(9) . . . . ?
K1A O6A C57A C56A 46.9(12) . . . . ?
O5A C56A C57A O6A -62.6(14) . . . . ?
C57A O6A C58A C59A -177.4(10) . . . . ?
K1A O6A C58A C59A -41.9(11) . . . . ?
O6A C58A C59A N7A 61.8(12) . . . . ?
C53A N7A C59A C58A 73.5(10) . . . . ?
C47A N7A C59A C58A -167.7(8) . . . . ?
K1A N7A C59A C58A -47.2(9) . . . . ?
C48E N6E C42E C43E 85(4) . . . . ?
C54E N6E C42E C43E -156(3) . . . . ?
K1A N6E C42E C43E -33(4) . . . . ?
C44E O1E C43E C42E -180(4) . . . . ?
K1A O1E C43E C42E -41(5) . . . . ?
N6E C42E C43E O1E 51(6) . . . . ?
C43E O1E C44E C45E 172(4) . . . . ?
K1A O1E C44E C45E 37(5) . . . . ?
C46E O2E C45E C44E -168(5) . . . . ?
K1A O2E C45E C44E 25(6) . . . . ?
O1E C44E C45E O2E -41(7) . . . . ?
C45E O2E C46E C47E 177(4) . . . . ?
K1A O2E C46E C47E -19(6) . . . . ?
C53E N7E C47E C46E -166(3) . . . . ?
C59E N7E C47E C46E 74(4) . . . . ?
K1A N7E C47E C46E -47(4) . . . . ?
O2E C46E C47E N7E 44(6) . . . . ?
C42E N6E C48E C49E -166(3) . . . . ?
C54E N6E C48E C49E 79(4) . . . . ?
K1A N6E C48E C49E -44(3) . . . . ?
C42E N6E C48E K1A -122(2) . . . . ?
C54E N6E C48E K1A 123(2) . . . . ?
C50E O3E C49E C48E -177(3) . . . . ?
K1A O3E C49E C48E -41(4) . . . . ?
C50E O3E C49E K1A -136(3) . . . . ?
N6E C48E C49E O3E 59(4) . . . . ?
K1A C48E C49E O3E 27(2) . . . . ?
N6E C48E C49E K1A 32(2) . . . . ?
C49E O3E C50E C51E -170(3) . . . . ?
K1A O3E C50E C51E 54(3) . . . . ?
C49E O3E C50E K1A 136(3) . . . . ?
C52E O4E C51E C50E -171(4) . . . . ?
K1A O4E C51E C50E 53(4) . . . . ?
O3E C50E C51E O4E -71(4) . . . . ?
K1A C50E C51E O4E -38(3) . . . . ?
C51E O4E C52E C53E -177(4) . . . . ?
K1A O4E C52E C53E -49(5) . . . . ?
C59E N7E C53E C52E -165(3) . . . . ?
C47E N7E C53E C52E 72(4) . . . . ?
K1A N7E C53E C52E -49(3) . . . . ?
O4E C52E C53E N7E 65(5) . . . . ?
C42E N6E C54E C55E 85(4) . . . . ?
C48E N6E C54E C55E -161(3) . . . . ?
K1A N6E C54E C55E -39(4) . . . . ?
C56E O5E C55E C54E 161(4) . . . . ?
K1A O5E C55E C54E -49(5) . . . . ?
N6E C54E C55E O5E 61(5) . . . . ?
C55E O5E C56E C57E 173(5) . . . . ?
K1A O5E C56E C57E 26(6) . . . . ?
C58E O6E C57E C56E -168(4) . . . . ?
K1A O6E C57E C56E 65(5) . . . . ?
O5E C56E C57E O6E -65(6) . . . . ?
C57E O6E C58E C59E -154(5) . . . . ?
K1A O6E C58E C59E -35(5) . . . . ?
O6E C58E C59E N7E 61(5) . . . . ?
C53E N7E C59E C58E 70(4) . . . . ?
C47E N7E C59E C58E -173(3) . . . . ?
K1A N7E C59E C58E -48(4) . . . . ?
C6B N2B N3B C8B -0.4(6) . . . . ?
Fe1B N2B N3B C8B -164.8(4) . . . . ?
C6B N2B N3B C13B -170.0(5) . . . . ?
Fe1B N2B N3B C13B 25.6(8) . . . . ?
C24B N4B N5B C26B 3.3(7) . . . . ?
Fe1B N4B N5B C26B -175.0(5) . . . . ?
C24B N4B N5B C31B -164.8(6) . . . . ?
Fe1B N4B N5B C31B 17.0(9) . . . . ?
C5B N1B C1B C2B 0.5(9) . . . . ?
Fe1B N1B C1B C2B -179.1(5) . . . . ?
C5B N1B C1B C6B -179.6(5) . . . . ?
Fe1B N1B C1B C6B 0.9(7) . . . . ?
N1B C1B C2B C3B -0.1(9) . . . . ?
C6B C1B C2B C3B -180.0(6) . . . . ?
C1B C2B C3B C4B -1.3(10) . . . . ?
C2B C3B C4B C5B 2.2(10) . . . . ?
C1B N1B C5B C4B 0.5(9) . . . . ?
Fe1B N1B C5B C4B -179.9(5) . . . . ?
C1B N1B C5B C24B -176.3(5) . . . . ?
Fe1B N1B C5B C24B 3.2(7) . . . . ?
C3B C4B C5B N1B -1.9(10) . . . . ?
C3B C4B C5B C24B 174.6(6) . . . . ?
N3B N2B C6B C7B 2.0(7) . . . . ?
Fe1B N2B C6B C7B 170.1(4) . . . . ?
N3B N2B C6B C1B -179.7(5) . . . . ?
Fe1B N2B C6B C1B -11.5(6) . . . . ?
C2B C1B C6B N2B -172.9(5) . . . . ?
N1B C1B C6B N2B 7.1(7) . . . . ?
C2B C1B C6B C7B 4.8(11) . . . . ?
N1B C1B C6B C7B -175.1(7) . . . . ?
N2B C6B C7B C8B -2.8(7) . . . . ?
C1B C6B C7B C8B 179.3(7) . . . . ?
N2B N3B C8B C7B -1.3(7) . . . . ?
C13B N3B C8B C7B 165.9(6) . . . . ?
N2B N3B C8B C9B 173.3(6) . . . . ?
C13B N3B C8B C9B -19.5(10) . . . . ?
C6B C7B C8B N3B 2.5(7) . . . . ?
C6B C7B C8B C9B -171.7(6) . . . . ?
N3B C8B C9B C11B -61.0(8) . . . . ?
C7B C8B C9B C11B 112.2(8) . . . . ?
N3B C8B C9B C10B -178.3(6) . . . . ?
C7B C8B C9B C10B -5.1(10) . . . . ?
N3B C8B C9B C12B 61.1(9) . . . . ?
C7B C8B C9B C12B -125.7(7) . . . . ?
N2B N3B C13B C14B 80.0(7) . . . . ?
C8B N3B C13B C14B -86.7(8) . . . . ?
N3B C13B C14B C15B -62.3(9) . . . . ?
C13B C14B C15B B1B -60.9(8) . . . . ?
C23B C16B C17B C18B 68.9(8) . . . . ?
B1B C16B C17B C18B -55.2(9) . . . . ?
C16B C17B C18B C19B 42.8(10) . . . . ?
C17B C18B C19B C20B -41.2(10) . . . . ?
C18B C19B C20B C21B -70.0(8) . . . . ?
C18B C19B C20B B1B 52.6(9) . . . . ?
C19B C20B C21B C22B 68.9(8) . . . . ?
B1B C20B C21B C22B -54.6(8) . . . . ?
C20B C21B C22B C23B 39.6(8) . . . . ?
C17B C16B C23B C22B -70.7(8) . . . . ?
B1B C16B C23B C22B 51.7(8) . . . . ?
C21B C22B C23B C16B -37.8(9) . . . . ?
N5B N4B C24B C25B -3.3(7) . . . . ?
Fe1B N4B C24B C25B 175.4(4) . . . . ?
N5B N4B C24B C5B 178.5(5) . . . . ?
Fe1B N4B C24B C5B -2.8(7) . . . . ?
N1B C5B C24B N4B 0.0(8) . . . . ?
C4B C5B C24B N4B -176.9(6) . . . . ?
N1B C5B C24B C25B -177.6(7) . . . . ?
C4B C5B C24B C25B 5.5(12) . . . . ?
N4B C24B C25B C26B 2.1(7) . . . . ?
C5B C24B C25B C26B 179.8(7) . . . . ?
N4B N5B C26B C25B -1.9(8) . . . . ?
C31B N5B C26B C25B 163.4(7) . . . . ?
N4B N5B C26B C27B 172.1(6) . . . . ?
C31B N5B C26B C27B -22.5(12) . . . . ?
C24B C25B C26B N5B -0.1(8) . . . . ?
C24B C25B C26B C27B -173.9(7) . . . . ?
N5B C26B C27B C29B -58.9(10) . . . . ?
C25B C26B C27B C29B 113.9(9) . . . . ?
N5B C26B C27B C28B 62.1(11) . . . . ?
C25B C26B C27B C28B -125.1(9) . . . . ?
N5B C26B C27B C30B 179.4(7) . . . . ?
C25B C26B C27B C30B -7.8(11) . . . . ?
N4B N5B C31B C32B 83.3(8) . . . . ?
C26B N5B C31B C32B -81.5(10) . . . . ?
N5B C31B C32B C33B -61.8(9) . . . . ?
C31B C32B C33B B2B -66.6(10) . . . . ?
C41B C34B C35B C36B -71.6(10) . . . . ?
B2B C34B C35B C36B 52.4(10) . . . . ?
C34B C35B C36B C37B -40.0(11) . . . . ?
C35B C36B C37B C38B 40.3(11) . . . . ?
C36B C37B C38B C39B 69.1(10) . . . . ?
C36B C37B C38B B2B -53.0(10) . . . . ?
C37B C38B C39B C40B -70.2(9) . . . . ?
B2B C38B C39B C40B 51.1(8) . . . . ?
C38B C39B C40B C41B -37.6(9) . . . . ?
C35B C34B C41B C40B 70.1(9) . . . . ?
B2B C34B C41B C40B -54.6(8) . . . . ?
C39B C40B C41B C34B 39.6(9) . . . . ?
C14B C15B B1B C16B -48.8(8) . . . . ?
C14B C15B B1B C20B -168.6(6) . . . . ?
C23B C16B B1B C15B 173.0(5) . . . . ?
C17B C16B B1B C15B -61.4(7) . . . . ?
C23B C16B B1B C20B -62.8(7) . . . . ?
C17B C16B B1B C20B 62.8(8) . . . . ?
C19B C20B B1B C15B 64.0(8) . . . . ?
C21B C20B B1B C15B -170.5(6) . . . . ?
C19B C20B B1B C16B -62.5(8) . . . . ?
C21B C20B B1B C16B 63.0(7) . . . . ?
C35B C34B B2B C38B -63.4(8) . . . . ?
C41B C34B B2B C38B 63.3(8) . . . . ?
C35B C34B B2B C33B 64.0(9) . . . . ?
C41B C34B B2B C33B -169.3(7) . . . . ?
C39B C38B B2B C34B -61.9(8) . . . . ?
C37B C38B B2B C34B 61.9(8) . . . . ?
C39B C38B B2B C33B 171.2(6) . . . . ?
C37B C38B B2B C33B -65.0(8) . . . . ?
C32B C33B B2B C34B -159.4(7) . . . . ?
C32B C33B B2B C38B -37.1(9) . . . . ?
C48B N6B C42B C43B 67(3) . . . . ?
C54B N6B C42B C43B -169(2) . . . . ?
K1B N6B C42B C43B -54(3) . . . . ?
C44B O1B C43B C42B -179(4) . . . . ?
K1B O1B C43B C42B -35(4) . . . . ?
N6B C42B C43B O1B 63(4) . . . . ?
C43B O1B C44B C45B -174(3) . . . . ?
K1B O1B C44B C45B 42(4) . . . . ?
C46B O2B C45B C44B -175(4) . . . . ?
K1B O2B C45B C44B 48(5) . . . . ?
O1B C44B C45B O2B -60(5) . . . . ?
C45B O2B C46B C47B 176(4) . . . . ?
K1B O2B C46B C47B -49(4) . . . . ?
C53B N7B C47B C46B -173(2) . . . . ?
C59B N7B C47B C46B 65(3) . . . . ?
K1B N7B C47B C46B -49(3) . . . . ?
O2B C46B C47B N7B 67(4) . . . . ?
C54B N6B C48B C49B 69(4) . . . . ?
C42B N6B C48B C49B -169(2) . . . . ?
K1B N6B C48B C49B -51(3) . . . . ?
C50B O3B C49B C48B 175(3) . . . . ?
K1B O3B C49B C48B -36(4) . . . . ?
N6B C48B C49B O3B 58(4) . . . . ?
C49B O3B C50B C51B -167(3) . . . . ?
K1B O3B C50B C51B 43(4) . . . . ?
C52B O4B C51B C50B -170(3) . . . . ?
K1B O4B C51B C50B 54(3) . . . . ?
O3B C50B C51B O4B -63(4) . . . . ?
C51B O4B C52B C53B -174(3) . . . . ?
K1B O4B C52B C53B -39(3) . . . . ?
C59B N7B C53B C52B -167(2) . . . . ?
C47B N7B C53B C52B 68(3) . . . . ?
K1B N7B C53B C52B -55(3) . . . . ?
O4B C52B C53B N7B 63(4) . . . . ?
C48B N6B C54B C55B -167(3) . . . . ?
C42B N6B C54B C55B 69(4) . . . . ?
K1B N6B C54B C55B -45(3) . . . . ?
C56B O5B C55B C54B -177(3) . . . . ?
K1B O5B C55B C54B -46(5) . . . . ?
N6B C54B C55B O5B 62(5) . . . . ?
C55B O5B C56B C57B 179(3) . . . . ?
K1B O5B C56B C57B 44(3) . . . . ?
C55B O5B C56B K1B 136(3) . . . . ?
C58B O6B C57B C56B 169(3) . . . . ?
K1B O6B C57B C56B 27(3) . . . . ?
O5B C56B C57B O6B -48(3) . . . . ?
K1B C56B C57B O6B -18(2) . . . . ?
C57B O6B C58B C59B 168(3) . . . . ?
K1B O6B C58B C59B -50(4) . . . . ?
C53B N7B C59B C58B 67(3) . . . . ?
C47B N7B C59B C58B -170(2) . . . . ?
K1B N7B C59B C58B -51(3) . . . . ?
O6B C58B C59B N7B 71(4) . . . . ?
C54C N6C C42C C43C -163.8(13) . . . . ?
C48C N6C C42C C43C 73.3(16) . . . . ?
K1B N6C C42C C43C -47.7(15) . . . . ?
C44C O1C C43C C42C -173.6(17) . . . . ?
K1B O1C C43C C42C -40.1(17) . . . . ?
N6C C42C C43C O1C 60.9(18) . . . . ?
C43C O1C C44C C45C -174.3(16) . . . . ?
K1B O1C C44C C45C 52(2) . . . . ?
C46C O2C C45C C44C -178.2(18) . . . . ?
K1B O2C C45C C44C 41(2) . . . . ?
O1C C44C C45C O2C -63(3) . . . . ?
C45C O2C C46C C47C 176.5(18) . . . . ?
K1B O2C C46C C47C -48(2) . . . . ?
C53C N7C C47C C46C -166.4(13) . . . . ?
C59C N7C C47C C46C 75.0(17) . . . . ?
K1B N7C C47C C46C -42.9(17) . . . . ?
O2C C46C C47C N7C 59(2) . . . . ?
C42C N6C C48C C49C -163.8(12) . . . . ?
C54C N6C C48C C49C 75.1(17) . . . . ?
K1B N6C C48C C49C -44.0(15) . . . . ?
C50C O3C C49C C48C -179.4(16) . . . . ?
K1B O3C C49C C48C -46.5(16) . . . . ?
N6C C48C C49C O3C 62.4(19) . . . . ?
C49C O3C C50C C51C -178.7(16) . . . . ?
K1B O3C C50C C51C 49(2) . . . . ?
C52C O4C C51C C50C -169.8(14) . . . . ?
K1B O4C C51C C50C 41.1(16) . . . . ?
O3C C50C C51C O4C -59(2) . . . . ?
C51C O4C C52C C53C 178.6(13) . . . . ?
K1B O4C C52C C53C -35.5(17) . . . . ?
C47C N7C C53C C52C 74.4(16) . . . . ?
C59C N7C C53C C52C -167.1(13) . . . . ?
K1B N7C C53C C52C -49.9(15) . . . . ?
O4C C52C C53C N7C 56.3(18) . . . . ?
C42C N6C C54C C55C 68.7(18) . . . . ?
C48C N6C C54C C55C -169.3(14) . . . . ?
K1B N6C C54C C55C -48.3(18) . . . . ?
C56C O5C C55C C54C -177.7(14) . . . . ?
K1B O5C C55C C54C -36(2) . . . . ?
N6C C54C C55C O5C 59(2) . . . . ?
C55C O5C C56C C57C -169.6(15) . . . . ?
K1B O5C C56C C57C 48.2(17) . . . . ?
C58C O6C C57C C56C -176.3(17) . . . . ?
K1B O6C C57C C56C 44.4(19) . . . . ?
O5C C56C C57C O6C -61(2) . . . . ?
C57C O6C C58C C59C 179.1(17) . . . . ?
K1B O6C C58C C59C -43(2) . . . . ?
O6C C58C C59C N7C 62(2) . . . . ?
C53C N7C C59C C58C 74.3(18) . . . . ?
C47C N7C C59C C58C -167.0(14) . . . . ?
K1B N7C C59C C58C -45.5(16) . . . . ?
C48D N6D C42D C43D 74(3) . . . . ?
C54D N6D C42D C43D -167(2) . . . . ?
K1B N6D C42D C43D -48(3) . . . . ?
C44D O1D C43D C42D -165(4) . . . . ?
K1B O1D C43D C42D -36(4) . . . . ?
N6D C42D C43D O1D 58(4) . . . . ?
C43D O1D C44D C45D -173(4) . . . . ?
K1B O1D C44D C45D 52(5) . . . . ?
C46D O2D C45D C44D 171(4) . . . . ?
K1B O2D C45D C44D 23(5) . . . . ?
O1D C44D C45D O2D -53(6) . . . . ?
C45D O2D C46D C47D 158(3) . . . . ?
K1B O2D C46D C47D -52(3) . . . . ?
C53D N7D C47D C46D -170(2) . . . . ?
C59D N7D C47D C46D 72(3) . . . . ?
K1B N7D C47D C46D -48(3) . . . . ?
O2D C46D C47D N7D 68(3) . . . . ?
C42D N6D C48D C49D -163(2) . . . . ?
C54D N6D C48D C49D 74(3) . . . . ?
K1B N6D C48D C49D -40(3) . . . . ?
C50D O3D C49D C48D 171(3) . . . . ?
K1B O3D C49D C48D -52(3) . . . . ?
N6D C48D C49D O3D 63(4) . . . . ?
C49D O3D C50D C51D 177(3) . . . . ?
K1B O3D C50D C51D 38(3) . . . . ?
C52D O4D C51D C50D -170(3) . . . . ?
K1B O4D C51D C50D 58(3) . . . . ?
O3D C50D C51D O4D -62(4) . . . . ?
C51D O4D C52D C53D -173(3) . . . . ?
K1B O4D C52D C53D -40(3) . . . . ?
C47D N7D C53D C52D 68(3) . . . . ?
C59D N7D C53D C52D -170(2) . . . . ?
K1B N7D C53D C52D -56(2) . . . . ?
C47D N7D C53D K1B 125(2) . . . . ?
C59D N7D C53D K1B -113.9(16) . . . . ?
O4D C52D C53D N7D 66(3) . . . . ?
O4D C52D C53D K1B 27(2) . . . . ?
C42D N6D C54D C55D 69(3) . . . . ?
C48D N6D C54D C55D -168(3) . . . . ?
K1B N6D C54D C55D -52(3) . . . . ?
C56D O5D C55D C54D -177(3) . . . . ?
K1B O5D C55D C54D -24(4) . . . . ?
N6D C54D C55D O5D 52(4) . . . . ?
C55D O5D C56D C57D -155(3) . . . . ?
K1B O5D C56D C57D 47(3) . . . . ?
C58D O6D C57D C56D -174(2) . . . . ?
K1B O6D C57D C56D 58(3) . . . . ?
C58D O6D C57D K1B 128(3) . . . . ?
O5D C56D C57D O6D -71(3) . . . . ?
O5D C56D C57D K1B -34(2) . . . . ?
C57D O6D C58D C59D -176(2) . . . . ?
K1B O6D C58D C59D -48(3) . . . . ?
C57D O6D C58D K1B -128(3) . . . . ?
O6D C58D C59D N7D 65(3) . . . . ?
K1B C58D C59D N7D 32.0(19) . . . . ?
O6D C58D C59D K1B 33(2) . . . . ?
C53D N7D C59D C58D 72(3) . . . . ?
C47D N7D C59D C58D -167(2) . . . . ?
K1B N7D C59D C58D -43(3) . . . . ?
C53D N7D C59D K1B 115.0(17) . . . . ?
C47D N7D C59D K1B -124.2(19) . . . . ?

_refine_diff_density_max         1.124
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.121



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_JK4207_0m
_database_code_depnum_ccdc_archive 'CCDC 1884230'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 B2 Fe N7 S2'
_chemical_formula_weight         955.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8548(4)
_cell_length_b                   17.4697(7)
_cell_length_c                   17.4739(8)
_cell_angle_alpha                92.316(3)
_cell_angle_beta                 99.766(2)
_cell_angle_gamma                99.769(2)
_cell_volume                     2618.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9112
_cell_measurement_theta_min      5.1533
_cell_measurement_theta_max      79.6539

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.131188
_exptl_absorpt_correction_T_max  0.329995
_exptl_absorpt_process_details   
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34295
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         81.383
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             10649
_reflns_number_gt                8780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystal under investigation was found to be twinned by both 
non-merohedry as well as pseudo-merohedry. The orientation matrices 
for the components related by non-merohedry were identified using 
the program Cell_Now, with the two components being related by a 
180 degree rotation around the real a-axis. The structure was also 
found to be twinned by perfect pseudo-merohedry, emulating a double 
volume C-centered lattice. When solved in monoclinic symmetry molecules 
were systematically disordered in an intricate way with the two 
moieties related by a two-fold rotation axis. Reduction of symmetry 
to triclinic (space group P-1) and application of the twin 
transformation matrix -1 0 0, 0 0 -1, 0 -1 0 (180 degree rotation 
around (0 1-1)) resulted in nearly complete disappearance of one of 
the two disordered moieties ("ghost" electron densities are apparent 
for the "alternative" positions of the iron and sulfur atoms, but 
refinement was possible without application of restraints for either 
geometry or thermal parameters). The triclinic solution, not requiring 
refinement of disorder, was chosen as the more likely true structure 
and was used. 

Several data processing procedures were tested. In the first procedure, 
the two components related by non-merohedry were integrated using 
Saint and corrected for absorption using twinabs, resulting in the 
following statistics:

14214 data (6765 unique) involve domain 1 only, mean I/sigma 23.0
14181 data (6769 unique) involve domain 2 only, mean I/sigma 16.8
 5943 data (3270 unique) involve 2 domains, mean I/sigma 32.7

The exact twin matrix identified by the integration program was 
found to be: 

     1.00000 -0.00008  0.00008
    -0.67226 -1.00047 -0.00735
    -0.66839  0.00736 -0.99948

The structure was solved using direct methods with all non-overlapping 
reflections of both components. The structure was refined against the 
same data, under application of the twin matrix -1 0 0, 0 0 -1, 0 -1 0 
to account for pseudo-merohedric twinning, resulting in a BASF value of 
0.512(3), indicating a close to ideally twinned crystal.

Using the non-overlapping reflections of only the first (major) 
component gave similar results, but R values and overall quality 
indicators were slightly worse. 

In an alternative approach, the data were integrated as a four 
component twin, with each of the two moieties related by non-merohedry 
additionally split by application of the twin matrix for 
pseudo-merohedric twinning. Results were however of substantially lower 
quality (R1 values were between 18 and 19%, ADPs less well defined and 
residuals more pronounced), and this approach was abandoned.  

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2012)).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2567P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10649
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3230
_refine_ls_wR_factor_gt          0.3033
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8358(8) 0.0507(4) -0.0287(4) 0.0420(13) Uani 1 1 d . . . . .
C2 C 0.8132(10) -0.0085(4) -0.0871(4) 0.0501(16) Uani 1 1 d . . . . .
H2 H 0.848687 0.001420 -0.134712 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7373(9) -0.0832(4) -0.0751(4) 0.0498(15) Uani 1 1 d . . . . .
H3 H 0.721942 -0.124948 -0.113806 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6854(9) -0.0943(4) -0.0054(4) 0.0474(14) Uani 1 1 d . . . . .
H4 H 0.635957 -0.144475 0.004988 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7057(8) -0.0317(4) 0.0498(4) 0.0439(13) Uani 1 1 d . . . . .
C6 C 0.9085(8) 0.1311(4) -0.0377(4) 0.0440(13) Uani 1 1 d . . . . .
C7 C 0.9741(8) 0.1645(4) -0.0980(4) 0.0437(13) Uani 1 1 d . . . . .
H7 H 0.980505 0.138766 -0.145986 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0270(8) 0.2404(5) -0.0753(4) 0.0470(15) Uani 1 1 d . . . . .
C9 C 1.0990(9) 0.3056(4) -0.1223(4) 0.0472(14) Uani 1 1 d . . . . .
C10 C 1.1128(16) 0.2661(6) -0.2010(6) 0.077(3) Uani 1 1 d . . . . .
H10A H 1.008836 0.242046 -0.228801 0.115 Uiso 1 1 calc R U . . .
H10B H 1.177522 0.225952 -0.191566 0.115 Uiso 1 1 calc R U . . .
H10C H 1.160757 0.305171 -0.232440 0.115 Uiso 1 1 calc R U . . .
C11 C 0.9935(13) 0.3654(7) -0.1402(7) 0.079(3) Uani 1 1 d . . . . .
H11A H 1.026068 0.396453 -0.181905 0.118 Uiso 1 1 calc R U . . .
H11B H 1.000960 0.399615 -0.093347 0.118 Uiso 1 1 calc R U . . .
H11C H 0.885555 0.338494 -0.156725 0.118 Uiso 1 1 calc R U . . .
C12 C 1.2603(10) 0.3424(7) -0.0825(6) 0.070(2) Uani 1 1 d . . . . .
H12A H 1.314233 0.372041 -0.119419 0.105 Uiso 1 1 calc R U . . .
H12B H 1.318099 0.301711 -0.063623 0.105 Uiso 1 1 calc R U . . .
H12C H 1.253954 0.377462 -0.038395 0.105 Uiso 1 1 calc R U . . .
C13 C 1.0252(9) 0.3211(5) 0.0531(4) 0.0504(16) Uani 1 1 d . . . . .
H13A H 0.936043 0.318850 0.080795 0.060 Uiso 1 1 calc R U . . .
H13B H 1.029148 0.367996 0.022985 0.060 Uiso 1 1 calc R U . . .
C14 C 1.1744(8) 0.3305(4) 0.1134(4) 0.0444(14) Uani 1 1 d . . . . .
H14A H 1.192499 0.278912 0.130255 0.053 Uiso 1 1 calc R U . . .
H14B H 1.264314 0.354533 0.090356 0.053 Uiso 1 1 calc R U . . .
C15 C 1.1591(8) 0.3817(4) 0.1825(4) 0.0427(13) Uani 1 1 d . . . . .
H15A H 1.072751 0.354791 0.206322 0.051 Uiso 1 1 calc R U . . .
H15B H 1.128811 0.430368 0.163168 0.051 Uiso 1 1 calc R U . . .
C16 C 1.4471(8) 0.4743(4) 0.2332(3) 0.0416(13) Uani 1 1 d . . . . .
H16 H 1.475422 0.460329 0.182031 0.050 Uiso 1 1 calc R U . . .
C17 C 1.3775(10) 0.5513(4) 0.2261(4) 0.0484(15) Uani 1 1 d . . . . .
H17A H 1.461620 0.594519 0.219839 0.058 Uiso 1 1 calc R U . . .
H17B H 1.297423 0.545298 0.178171 0.058 Uiso 1 1 calc R U . . .
C18 C 1.3051(9) 0.5738(4) 0.2940(4) 0.0478(15) Uani 1 1 d . . . . .
H18A H 1.242852 0.614470 0.278424 0.057 Uiso 1 1 calc R U . . .
H18B H 1.389547 0.596942 0.337455 0.057 Uiso 1 1 calc R U . . .
C19 C 1.2007(8) 0.5070(4) 0.3234(4) 0.0469(14) Uani 1 1 d . . . . .
H19A H 1.101394 0.493464 0.285878 0.056 Uiso 1 1 calc R U . . .
H19B H 1.176457 0.524582 0.373714 0.056 Uiso 1 1 calc R U . . .
C20 C 1.2740(8) 0.4338(4) 0.3343(4) 0.0433(13) Uani 1 1 d . . . . .
H20 H 1.194514 0.391959 0.349182 0.052 Uiso 1 1 calc R U . . .
C21 C 1.4209(9) 0.4454(5) 0.3990(4) 0.0495(15) Uani 1 1 d . . . . .
H21A H 1.395503 0.468808 0.446702 0.059 Uiso 1 1 calc R U . . .
H21B H 1.445750 0.393490 0.410891 0.059 Uiso 1 1 calc R U . . .
C22 C 1.5665(8) 0.4962(5) 0.3800(4) 0.0475(15) Uani 1 1 d . . . . .
H22A H 1.658260 0.486109 0.416541 0.057 Uiso 1 1 calc R U . . .
H22B H 1.558620 0.551487 0.389731 0.057 Uiso 1 1 calc R U . . .
C23 C 1.5956(9) 0.4842(4) 0.2968(4) 0.0446(14) Uani 1 1 d . . . . .
H23A H 1.644024 0.437447 0.293155 0.054 Uiso 1 1 calc R U . . .
H23B H 1.670904 0.529481 0.286106 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6470(8) -0.0371(4) 0.1227(4) 0.0446(13) Uani 1 1 d . . . . .
C25 C 0.5913(9) -0.1028(4) 0.1589(4) 0.0483(15) Uani 1 1 d . . . . .
H25 H 0.581922 -0.155797 0.141196 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5519(8) -0.0734(4) 0.2277(4) 0.0423(13) Uani 1 1 d . . . . .
C27 C 0.4832(10) -0.1196(4) 0.2885(4) 0.0514(16) Uani 1 1 d . . . . .
C28 C 0.4917(18) -0.2054(6) 0.2717(7) 0.085(4) Uani 1 1 d . . . . .
H28A H 0.432417 -0.223564 0.219645 0.127 Uiso 1 1 calc R U . . .
H28B H 0.447471 -0.236625 0.310555 0.127 Uiso 1 1 calc R U . . .
H28C H 0.600667 -0.210926 0.273970 0.127 Uiso 1 1 calc R U . . .
C29 C 0.3152(11) -0.1125(6) 0.2839(6) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.254000 -0.139218 0.235225 0.102 Uiso 1 1 calc R U . . .
H29B H 0.306067 -0.057311 0.285197 0.102 Uiso 1 1 calc R U . . .
H29C H 0.275860 -0.136191 0.328172 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5738(12) -0.0946(6) 0.3717(5) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.684738 -0.095103 0.373160 0.099 Uiso 1 1 calc R U . . .
H30B H 0.534348 -0.130969 0.408059 0.099 Uiso 1 1 calc R U . . .
H30C H 0.559787 -0.042002 0.386774 0.099 Uiso 1 1 calc R U . . .
C31 C 0.5556(9) 0.0662(4) 0.2789(4) 0.0486(15) Uani 1 1 d . . . . .
H31A H 0.486541 0.042025 0.313649 0.058 Uiso 1 1 calc R U . . .
H31B H 0.498846 0.101042 0.246488 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6969(8) 0.1135(4) 0.3273(4) 0.0423(13) Uani 1 1 d . . . . .
H32A H 0.773770 0.130609 0.293602 0.051 Uiso 1 1 calc R U . . .
H32B H 0.744083 0.080717 0.366138 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6622(9) 0.1855(4) 0.3699(4) 0.0457(14) Uani 1 1 d . . . . .
H33A H 0.610156 0.168245 0.413702 0.055 Uiso 1 1 calc R U . . .
H33B H 0.587975 0.209288 0.333559 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9431(9) 0.2289(4) 0.4717(4) 0.0467(14) Uani 1 1 d . . . . .
H34 H 0.971561 0.179033 0.453661 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8678(11) 0.2148(5) 0.5447(5) 0.0563(17) Uani 1 1 d . . . . .
H35A H 0.785629 0.167749 0.533323 0.068 Uiso 1 1 calc R U . . .
H35B H 0.948133 0.203880 0.587598 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7953(13) 0.2826(5) 0.5734(5) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.880186 0.324354 0.599779 0.072 Uiso 1 1 calc R U . . .
H36B H 0.731152 0.263728 0.612320 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6920(9) 0.3177(4) 0.5076(4) 0.0485(15) Uani 1 1 d . . . . .
H37A H 0.592317 0.281102 0.490588 0.058 Uiso 1 1 calc R U . . .
H37B H 0.668178 0.367010 0.528198 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7734(8) 0.3335(4) 0.4369(4) 0.0425(13) Uani 1 1 d . . . . .
H38 H 0.697311 0.350701 0.394988 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9187(9) 0.3982(4) 0.4550(4) 0.0474(14) Uani 1 1 d . . . . .
H39A H 0.945649 0.415448 0.404921 0.057 Uiso 1 1 calc R U . . .
H39B H 0.891032 0.443131 0.482296 0.057 Uiso 1 1 calc R U . . .
C40 C 1.0642(10) 0.3770(5) 0.5040(5) 0.0543(17) Uani 1 1 d . . . . .
H40A H 1.057593 0.384436 0.559770 0.065 Uiso 1 1 calc R U . . .
H40B H 1.156784 0.413360 0.494728 0.065 Uiso 1 1 calc R U . . .
C41 C 1.0882(9) 0.2911(5) 0.4868(5) 0.0525(16) Uani 1 1 d . . . . .
H41A H 1.139960 0.290149 0.440904 0.063 Uiso 1 1 calc R U . . .
H41B H 1.160407 0.277191 0.531652 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6491(9) 0.2950(4) 0.0820(4) 0.0494(15) Uani 1 1 d . . . . .
C43 C 0.6385(8) 0.2809(5) 0.0016(4) 0.0468(14) Uani 1 1 d . . . . .
H43 H 0.624278 0.228950 -0.020217 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6483(10) 0.3418(6) -0.0463(5) 0.0580(18) Uani 1 1 d . . . . .
H44 H 0.644347 0.332067 -0.100588 0.070 Uiso 1 1 calc R U . . .
C45 C 0.6643(14) 0.4182(6) -0.0139(6) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.668858 0.460714 -0.046129 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6730(15) 0.4303(6) 0.0626(7) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.682630 0.481960 0.084435 0.091 Uiso 1 1 calc R U . . .
C47 C 0.6684(11) 0.3690(5) 0.1118(5) 0.0558(18) Uani 1 1 d . . . . .
H47 H 0.678937 0.379625 0.166348 0.067 Uiso 1 1 calc R U . . .
C48 C 1.0667(10) 0.0853(5) 0.2839(4) 0.0517(16) Uani 1 1 d . . . . .
C49 C 0.9877(9) 0.0103(5) 0.2754(5) 0.0516(16) Uani 1 1 d . . . . .
H49 H 0.922570 -0.007931 0.226860 0.062 Uiso 1 1 calc R U . . .
C50 C 0.9983(13) -0.0409(6) 0.3347(7) 0.073(3) Uani 1 1 d . . . . .
H50 H 0.942653 -0.092936 0.326198 0.088 Uiso 1 1 calc R U . . .
C51 C 1.0911(19) -0.0149(8) 0.4061(6) 0.092(4) Uani 1 1 d . . . . .
H51 H 1.097925 -0.048693 0.447254 0.110 Uiso 1 1 calc R U . . .
C52 C 1.1740(16) 0.0607(7) 0.4173(6) 0.077(3) Uani 1 1 d . . . . .
H52 H 1.239694 0.078019 0.465900 0.093 Uiso 1 1 calc R U . . .
C53 C 1.1618(12) 0.1118(5) 0.3578(4) 0.0587(19) Uani 1 1 d . . . . .
H53 H 1.216578 0.163953 0.366562 0.070 Uiso 1 1 calc R U . . .
B1 B 1.3134(9) 0.4052(4) 0.2510(4) 0.0426(14) Uani 1 1 d . . . . .
B2 B 0.8158(9) 0.2531(4) 0.4045(4) 0.0403(14) Uani 1 1 d . . . . .
Fe1 Fe 0.81073(13) 0.13339(6) 0.12324(6) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.7782(7) 0.0407(3) 0.0371(3) 0.0445(11) Uani 1 1 d . . . . .
N2 N 0.9238(7) 0.1845(3) 0.0216(3) 0.0426(11) Uani 1 1 d . . . . .
N3 N 0.9960(7) 0.2518(3) -0.0020(3) 0.0444(12) Uani 1 1 d . . . . .
N4 N 1.3871(7) 0.3236(3) 0.2623(4) 0.0464(12) Uani 1 1 d . . . . .
H4A H 1.429608 0.312890 0.220090 0.070 Uiso 1 1 calc R U . . .
H4B H 1.309900 0.283464 0.267129 0.070 Uiso 1 1 calc R U . . .
H4C H 1.461942 0.330076 0.305881 0.070 Uiso 1 1 calc R U . . .
N5 N 0.6496(8) 0.0281(3) 0.1645(3) 0.0467(12) Uani 1 1 d . . . . .
N6 N 0.5884(7) 0.0047(3) 0.2279(3) 0.0463(13) Uani 1 1 d . . . . .
N7 N 0.8921(8) 0.2743(3) 0.3276(3) 0.0471(13) Uani 1 1 d . . . . .
H7A H 0.814958 0.276572 0.286566 0.071 Uiso 1 1 calc R U . . .
H7B H 0.946687 0.236924 0.316326 0.071 Uiso 1 1 calc R U . . .
H7C H 0.957186 0.321224 0.337113 0.071 Uiso 1 1 calc R U . . .
S1 S 0.6367(2) 0.21762(10) 0.14427(9) 0.0486(4) Uani 1 1 d . . . . .
S2 S 1.0533(2) 0.15314(10) 0.21132(9) 0.0475(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(8) . ?
C1 C2 1.388(9) . ?
C1 C6 1.470(9) . ?
C2 C3 1.404(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(8) . ?
C5 C24 1.457(9) . ?
C6 N2 1.339(8) . ?
C6 C7 1.389(9) . ?
C7 C8 1.349(10) . ?
C7 H7 0.9500 . ?
C8 N3 1.369(8) . ?
C8 C9 1.544(9) . ?
C9 C12 1.501(11) . ?
C9 C11 1.523(13) . ?
C9 C10 1.545(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.475(9) . ?
C13 C14 1.524(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 B1 1.637(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.552(10) . ?
C16 C17 1.572(10) . ?
C16 B1 1.621(10) . ?
C16 H16 1.0000 . ?
C17 C18 1.510(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.550(9) . ?
C20 B1 1.633(10) . ?
C20 H20 1.0000 . ?
C21 C22 1.530(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.532(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N5 1.324(9) . ?
C24 C25 1.390(10) . ?
C25 C26 1.408(9) . ?
C25 H25 0.9500 . ?
C26 N6 1.348(9) . ?
C26 C27 1.508(9) . ?
C27 C29 1.503(14) . ?
C27 C28 1.533(12) . ?
C27 C30 1.543(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N6 1.465(9) . ?
C31 C32 1.482(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.538(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 B2 1.651(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C41 1.514(11) . ?
C34 C35 1.547(10) . ?
C34 B2 1.607(11) . ?
C34 H34 1.0000 . ?
C35 C36 1.543(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.557(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.543(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.540(9) . ?
C38 B2 1.619(10) . ?
C38 H38 1.0000 . ?
C39 C40 1.532(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.574(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.346(11) . ?
C42 C43 1.401(10) . ?
C42 S1 1.770(8) . ?
C43 C44 1.379(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.333(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.366(12) . ?
C48 C53 1.429(11) . ?
C48 S2 1.774(8) . ?
C49 C50 1.399(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(14) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
B1 N4 1.670(10) . ?
B2 N7 1.631(9) . ?
Fe1 N1 2.114(5) . ?
Fe1 N2 2.321(5) . ?
Fe1 N5 2.346(6) . ?
Fe1 S1 2.365(2) . ?
Fe1 S2 2.385(2) . ?
N2 N3 1.353(8) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 N6 1.361(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.3(6) . . ?
N1 C1 C6 114.6(5) . . ?
C2 C1 C6 122.7(6) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C24 114.9(6) . . ?
C4 C5 C24 123.6(6) . . ?
N2 C6 C7 110.0(6) . . ?
N2 C6 C1 118.5(6) . . ?
C7 C6 C1 131.4(6) . . ?
C8 C7 C6 106.8(6) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 N3 106.8(6) . . ?
C7 C8 C9 128.5(6) . . ?
N3 C8 C9 124.6(6) . . ?
C12 C9 C11 112.2(8) . . ?
C12 C9 C8 111.2(6) . . ?
C11 C9 C8 111.7(7) . . ?
C12 C9 C10 107.5(8) . . ?
C11 C9 C10 107.3(8) . . ?
C8 C9 C10 106.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 115.2(7) . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 109.0(6) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 B1 116.7(6) . . ?
C14 C15 H15A 108.1 . . ?
B1 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
B1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C23 C16 C17 112.0(5) . . ?
C23 C16 B1 111.2(5) . . ?
C17 C16 B1 108.4(6) . . ?
C23 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
B1 C16 H16 108.4 . . ?
C18 C17 C16 115.2(5) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 114.8(6) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 113.4(6) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.7(6) . . ?
C19 C20 B1 108.5(5) . . ?
C21 C20 B1 110.9(6) . . ?
C19 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
B1 C20 H20 107.8 . . ?
C22 C21 C20 115.7(6) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 115.7(5) . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C16 114.4(6) . . ?
C22 C23 H23A 108.7 . . ?
C16 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C16 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N5 C24 C25 112.2(6) . . ?
N5 C24 C5 118.4(6) . . ?
C25 C24 C5 129.4(6) . . ?
C24 C25 C26 104.8(6) . . ?
C24 C25 H25 127.6 . . ?
C26 C25 H25 127.6 . . ?
N6 C26 C25 105.7(6) . . ?
N6 C26 C27 127.1(6) . . ?
C25 C26 C27 127.2(6) . . ?
C29 C27 C26 110.1(7) . . ?
C29 C27 C28 108.5(9) . . ?
C26 C27 C28 108.1(6) . . ?
C29 C27 C30 110.0(8) . . ?
C26 C27 C30 112.6(6) . . ?
C28 C27 C30 107.4(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 113.8(7) . . ?
N6 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N6 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 112.7(6) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 B2 115.2(6) . . ?
C32 C33 H33A 108.5 . . ?
B2 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
B2 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C41 C34 C35 112.9(6) . . ?
C41 C34 B2 109.9(6) . . ?
C35 C34 B2 108.1(6) . . ?
C41 C34 H34 108.6 . . ?
C35 C34 H34 108.6 . . ?
B2 C34 H34 108.6 . . ?
C36 C35 C34 115.4(6) . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 114.2(7) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 111.8(6) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 113.2(5) . . ?
C39 C38 B2 111.1(6) . . ?
C37 C38 B2 109.2(5) . . ?
C39 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
B2 C38 H38 107.7 . . ?
C40 C39 C38 116.5(6) . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 114.4(6) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C34 C41 C40 116.5(7) . . ?
C34 C41 H41A 108.2 . . ?
C40 C41 H41A 108.2 . . ?
C34 C41 H41B 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C47 C42 C43 118.8(7) . . ?
C47 C42 S1 119.9(6) . . ?
C43 C42 S1 121.3(6) . . ?
C44 C43 C42 120.7(8) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.2(8) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 119.2(9) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 121.8(9) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C46 120.2(8) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C53 117.5(7) . . ?
C49 C48 S2 124.7(6) . . ?
C53 C48 S2 117.7(6) . . ?
C48 C49 C50 123.0(9) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C51 C50 C49 119.1(11) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 119.9(9) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 120.7(10) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 119.8(9) . . ?
C52 C53 H53 120.1 . . ?
C48 C53 H53 120.1 . . ?
C16 B1 C20 104.6(5) . . ?
C16 B1 C15 115.8(6) . . ?
C20 B1 C15 113.4(6) . . ?
C16 B1 N4 109.2(6) . . ?
C20 B1 N4 108.4(5) . . ?
C15 B1 N4 105.2(5) . . ?
C34 B2 C38 106.5(5) . . ?
C34 B2 N7 110.4(6) . . ?
C38 B2 N7 105.7(5) . . ?
C34 B2 C33 116.5(6) . . ?
C38 B2 C33 114.0(6) . . ?
N7 B2 C33 103.3(5) . . ?
N1 Fe1 N2 73.9(2) . . ?
N1 Fe1 N5 73.3(2) . . ?
N2 Fe1 N5 146.4(2) . . ?
N1 Fe1 S1 128.40(18) . . ?
N2 Fe1 S1 104.04(16) . . ?
N5 Fe1 S1 91.09(18) . . ?
N1 Fe1 S2 115.14(18) . . ?
N2 Fe1 S2 93.15(15) . . ?
N5 Fe1 S2 106.84(17) . . ?
S1 Fe1 S2 116.45(7) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Fe1 121.0(4) . . ?
C5 N1 Fe1 120.2(4) . . ?
C6 N2 N3 105.7(5) . . ?
C6 N2 Fe1 111.8(4) . . ?
N3 N2 Fe1 142.3(4) . . ?
N2 N3 C8 110.6(5) . . ?
N2 N3 C13 116.7(5) . . ?
C8 N3 C13 132.7(6) . . ?
B1 N4 H4A 109.5 . . ?
B1 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
B1 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C24 N5 N6 104.8(5) . . ?
C24 N5 Fe1 111.2(4) . . ?
N6 N5 Fe1 141.1(4) . . ?
C26 N6 N5 112.5(5) . . ?
C26 N6 C31 130.6(6) . . ?
N5 N6 C31 116.4(5) . . ?
B2 N7 H7A 109.5 . . ?
B2 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
B2 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C42 S1 Fe1 111.0(3) . . ?
C48 S2 Fe1 115.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -4.7(12) . . . . ?
C6 C1 C2 C3 -177.5(7) . . . . ?
C1 C2 C3 C4 1.1(12) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C3 C4 C5 N1 -1.0(12) . . . . ?
C3 C4 C5 C24 176.4(8) . . . . ?
N1 C1 C6 N2 5.9(10) . . . . ?
C2 C1 C6 N2 179.2(7) . . . . ?
N1 C1 C6 C7 -177.1(7) . . . . ?
C2 C1 C6 C7 -3.8(12) . . . . ?
N2 C6 C7 C8 -1.5(9) . . . . ?
C1 C6 C7 C8 -178.7(8) . . . . ?
C6 C7 C8 N3 1.1(9) . . . . ?
C6 C7 C8 C9 -175.0(7) . . . . ?
C7 C8 C9 C12 -121.5(9) . . . . ?
N3 C8 C9 C12 63.1(11) . . . . ?
C7 C8 C9 C11 112.3(11) . . . . ?
N3 C8 C9 C11 -63.2(10) . . . . ?
C7 C8 C9 C10 -4.6(12) . . . . ?
N3 C8 C9 C10 179.9(8) . . . . ?
N3 C13 C14 C15 -157.6(6) . . . . ?
C13 C14 C15 B1 -175.0(6) . . . . ?
C23 C16 C17 C18 -69.8(8) . . . . ?
B1 C16 C17 C18 53.3(8) . . . . ?
C16 C17 C18 C19 -44.4(9) . . . . ?
C17 C18 C19 C20 47.2(9) . . . . ?
C18 C19 C20 C21 65.3(7) . . . . ?
C18 C19 C20 B1 -58.7(7) . . . . ?
C19 C20 C21 C22 -71.4(8) . . . . ?
B1 C20 C21 C22 51.2(8) . . . . ?
C20 C21 C22 C23 -40.4(10) . . . . ?
C21 C22 C23 C16 41.3(9) . . . . ?
C17 C16 C23 C22 67.4(8) . . . . ?
B1 C16 C23 C22 -54.0(8) . . . . ?
N1 C5 C24 N5 8.8(10) . . . . ?
C4 C5 C24 N5 -168.8(7) . . . . ?
N1 C5 C24 C25 -168.4(8) . . . . ?
C4 C5 C24 C25 14.0(13) . . . . ?
N5 C24 C25 C26 2.2(9) . . . . ?
C5 C24 C25 C26 179.5(7) . . . . ?
C24 C25 C26 N6 -1.0(8) . . . . ?
C24 C25 C26 C27 178.9(7) . . . . ?
N6 C26 C27 C29 72.4(10) . . . . ?
C25 C26 C27 C29 -107.5(9) . . . . ?
N6 C26 C27 C28 -169.2(9) . . . . ?
C25 C26 C27 C28 10.9(13) . . . . ?
N6 C26 C27 C30 -50.7(11) . . . . ?
C25 C26 C27 C30 129.4(9) . . . . ?
N6 C31 C32 C33 170.5(6) . . . . ?
C31 C32 C33 B2 -163.7(6) . . . . ?
C41 C34 C35 C36 68.0(10) . . . . ?
B2 C34 C35 C36 -53.9(9) . . . . ?
C34 C35 C36 C37 46.2(11) . . . . ?
C35 C36 C37 C38 -47.2(9) . . . . ?
C36 C37 C38 C39 -66.7(8) . . . . ?
C36 C37 C38 B2 57.7(7) . . . . ?
C37 C38 C39 C40 74.3(8) . . . . ?
B2 C38 C39 C40 -49.0(8) . . . . ?
C38 C39 C40 C41 36.5(9) . . . . ?
C35 C34 C41 C40 -68.1(9) . . . . ?
B2 C34 C41 C40 52.7(8) . . . . ?
C39 C40 C41 C34 -38.9(10) . . . . ?
C47 C42 C43 C44 0.3(12) . . . . ?
S1 C42 C43 C44 180.0(6) . . . . ?
C42 C43 C44 C45 -2.0(13) . . . . ?
C43 C44 C45 C46 1.5(16) . . . . ?
C44 C45 C46 C47 0.7(18) . . . . ?
C43 C42 C47 C46 1.9(14) . . . . ?
S1 C42 C47 C46 -177.8(8) . . . . ?
C45 C46 C47 C42 -2.4(17) . . . . ?
C53 C48 C49 C50 -1.1(12) . . . . ?
S2 C48 C49 C50 -178.3(7) . . . . ?
C48 C49 C50 C51 0.9(14) . . . . ?
C49 C50 C51 C52 -1.2(17) . . . . ?
C50 C51 C52 C53 1.7(19) . . . . ?
C51 C52 C53 C48 -1.9(17) . . . . ?
C49 C48 C53 C52 1.6(13) . . . . ?
S2 C48 C53 C52 179.0(8) . . . . ?
C23 C16 B1 C20 61.7(7) . . . . ?
C17 C16 B1 C20 -61.8(6) . . . . ?
C23 C16 B1 C15 -172.7(5) . . . . ?
C17 C16 B1 C15 63.8(7) . . . . ?
C23 C16 B1 N4 -54.2(7) . . . . ?
C17 C16 B1 N4 -177.7(5) . . . . ?
C19 C20 B1 C16 65.6(7) . . . . ?
C21 C20 B1 C16 -59.9(7) . . . . ?
C19 C20 B1 C15 -61.5(7) . . . . ?
C21 C20 B1 C15 173.0(6) . . . . ?
C19 C20 B1 N4 -177.9(5) . . . . ?
C21 C20 B1 N4 56.5(7) . . . . ?
C14 C15 B1 C16 78.7(8) . . . . ?
C14 C15 B1 C20 -160.3(6) . . . . ?
C14 C15 B1 N4 -42.0(7) . . . . ?
C41 C34 B2 C38 -61.7(7) . . . . ?
C35 C34 B2 C38 62.0(7) . . . . ?
C41 C34 B2 N7 52.6(7) . . . . ?
C35 C34 B2 N7 176.3(5) . . . . ?
C41 C34 B2 C33 170.0(6) . . . . ?
C35 C34 B2 C33 -66.4(7) . . . . ?
C39 C38 B2 C34 60.0(7) . . . . ?
C37 C38 B2 C34 -65.6(7) . . . . ?
C39 C38 B2 N7 -57.4(7) . . . . ?
C37 C38 B2 N7 177.0(6) . . . . ?
C39 C38 B2 C33 -170.2(6) . . . . ?
C37 C38 B2 C33 64.2(7) . . . . ?
C32 C33 B2 C34 -64.4(8) . . . . ?
C32 C33 B2 C38 170.9(5) . . . . ?
C32 C33 B2 N7 56.7(7) . . . . ?
C2 C1 N1 C5 5.4(10) . . . . ?
C6 C1 N1 C5 178.7(6) . . . . ?
C2 C1 N1 Fe1 -178.4(6) . . . . ?
C6 C1 N1 Fe1 -5.1(8) . . . . ?
C4 C5 N1 C1 -2.5(11) . . . . ?
C24 C5 N1 C1 179.9(6) . . . . ?
C4 C5 N1 Fe1 -178.7(6) . . . . ?
C24 C5 N1 Fe1 3.7(9) . . . . ?
C7 C6 N2 N3 1.2(8) . . . . ?
C1 C6 N2 N3 178.8(6) . . . . ?
C7 C6 N2 Fe1 178.5(5) . . . . ?
C1 C6 N2 Fe1 -3.9(8) . . . . ?
C6 N2 N3 C8 -0.5(8) . . . . ?
Fe1 N2 N3 C8 -176.4(6) . . . . ?
C6 N2 N3 C13 179.2(6) . . . . ?
Fe1 N2 N3 C13 3.3(11) . . . . ?
C7 C8 N3 N2 -0.4(8) . . . . ?
C9 C8 N3 N2 175.9(7) . . . . ?
C7 C8 N3 C13 180.0(8) . . . . ?
C9 C8 N3 C13 -3.7(13) . . . . ?
C14 C13 N3 N2 85.2(8) . . . . ?
C14 C13 N3 C8 -95.2(9) . . . . ?
C25 C24 N5 N6 -2.5(9) . . . . ?
C5 C24 N5 N6 179.9(6) . . . . ?
C25 C24 N5 Fe1 162.6(5) . . . . ?
C5 C24 N5 Fe1 -15.0(8) . . . . ?
C25 C26 N6 N5 -0.5(8) . . . . ?
C27 C26 N6 N5 179.6(7) . . . . ?
C25 C26 N6 C31 171.2(7) . . . . ?
C27 C26 N6 C31 -8.7(13) . . . . ?
C24 N5 N6 C26 1.8(8) . . . . ?
Fe1 N5 N6 C26 -155.7(7) . . . . ?
C24 N5 N6 C31 -171.2(6) . . . . ?
Fe1 N5 N6 C31 31.3(11) . . . . ?
C32 C31 N6 C26 114.7(8) . . . . ?
C32 C31 N6 N5 -73.8(8) . . . . ?
C47 C42 S1 Fe1 -129.3(7) . . . . ?
C43 C42 S1 Fe1 51.0(7) . . . . ?
C49 C48 S2 Fe1 28.7(8) . . . . ?
C53 C48 S2 Fe1 -148.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4B S2 0.91 2.93 3.782(6) 155.7 . yes
N7 H7A S1 0.91 2.76 3.590(6) 151.3 . yes
N7 H7B S2 0.91 2.69 3.509(6) 150.0 . yes

_refine_diff_density_max         3.946
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.139


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
