# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2357051'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-19 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            'C94 H105 Fe2 N15 O14'
_chemical_formula_weight         1780.62

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.778(5)
_cell_length_b                   16.435(5)
_cell_length_c                   21.845(5)
_cell_angle_alpha                82.660(5)
_cell_angle_beta                 82.881(5)
_cell_angle_gamma                80.640(5)
_cell_volume                     4464(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0
_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.398
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52263
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16554
_reflns_number_gt                10327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0714P)²+6.0994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16554
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.60543(4) 0.15195(3) 0.77936(3) 0.02978(16) Uani 1 1 d . . . . .
Fe2 Fe 0.11057(4) 0.28627(4) 0.69025(3) 0.02891(16) Uani 1 1 d . . . . .
O1L O 0.7490(2) 0.17466(18) 0.76759(13) 0.0413(8) Uani 1 1 d . . . . .
O2L O 0.7859(3) 0.2167(3) 0.87678(15) 0.0617(10) Uani 1 1 d . . . . .
O3L O 0.7500(3) 0.3500(3) 0.88302(17) 0.0699(11) Uani 1 1 d . . . . .
O4L O 0.8628(3) 0.5329(2) 0.7109(2) 0.0678(11) Uani 1 1 d . . . . .
O5L O 0.8748(3) 0.4975(2) 0.61738(17) 0.0599(10) Uani 1 1 d . . . . .
O6L O 0.8065(3) 0.1381(2) 0.65132(16) 0.0570(9) Uani 1 1 d . . . . .
O7L O 0.7925(3) 0.2431(2) 0.58175(15) 0.0682(11) Uani 1 1 d . . . . .
O8L O 0.2567(2) 0.23512(16) 0.68957(12) 0.0309(6) Uani 1 1 d . . . . .
O9L O 0.3216(3) 0.1438(2) 0.59437(15) 0.0527(9) Uani 1 1 d . . . . .
O10L O 0.2960(3) 0.0163(2) 0.61915(18) 0.0687(11) Uani 1 1 d . . . . .
O11L O 0.4070(3) -0.1227(2) 0.81046(19) 0.0713(11) Uani 1 1 d . . . . .
O12L O 0.4040(3) -0.0531(2) 0.88905(18) 0.0660(10) Uani 1 1 d . . . . .
O13L O 0.3039(2) 0.30651(18) 0.78212(14) 0.0428(8) Uani 1 1 d . . . . .
O14L O 0.2866(3) 0.2349(2) 0.87228(15) 0.0530(9) Uani 1 1 d . . . . .
N1 N 0.5391(2) 0.25594(19) 0.72646(14) 0.0288(8) Uani 1 1 d . . . . .
N1L N 0.7731(3) 0.2896(3) 0.85376(19) 0.0531(11) Uani 1 1 d . . . . .
N2 N 0.5907(3) 0.0805(2) 0.71101(16) 0.0360(8) Uani 1 1 d . . . . .
N2L N 0.8608(3) 0.4838(3) 0.6744(2) 0.0497(11) Uani 1 1 d . . . . .
N3L N 0.8007(3) 0.2123(3) 0.63569(18) 0.0484(10) Uani 1 1 d . . . . .
N3 N 0.6173(3) 0.0433(2) 0.83719(16) 0.0360(8) Uani 1 1 d . . . . .
N4 N 0.5464(3) 0.2170(2) 0.85357(14) 0.0307(8) Uani 1 1 d . . . . .
N4L N 0.3116(3) 0.0835(3) 0.63243(19) 0.0480(10) Uani 1 1 d . . . . .
N5 N 0.1092(2) 0.40912(19) 0.65855(14) 0.0289(8) Uani 1 1 d . . . . .
N5L N 0.3940(3) -0.0582(3) 0.8346(2) 0.0538(11) Uani 1 1 d . . . . .
N6L N 0.3006(3) 0.2409(2) 0.81535(17) 0.0369(9) Uani 1 1 d . . . . .
N6 N 0.0817(2) 0.26510(19) 0.60326(14) 0.0270(7) Uani 1 1 d . . . . .
N7 N 0.0492(3) 0.1778(2) 0.72254(15) 0.0373(9) Uani 1 1 d . . . . .
N8 N 0.0682(3) 0.3257(2) 0.77698(15) 0.0372(9) Uani 1 1 d . . . . .
N9 N 0.3136(3) 0.4792(2) 0.79979(15) 0.0378(9) Uani 1 1 d . . . . .
H9A H 0.307041 0.429546 0.791073 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5218(3) 0.3376(2) 0.74002(18) 0.0277(9) Uani 1 1 d . . . . .
C1L C 0.7801(3) 0.2443(3) 0.7471(2) 0.0379(11) Uani 1 1 d . . . . .
C2 C 0.5034(3) 0.3923(2) 0.68271(18) 0.0345(10) Uani 1 1 d . . . . .
C2L C 0.7917(3) 0.3050(3) 0.7850(2) 0.0416(11) Uani 1 1 d . . . . .
C3 C 0.5098(3) 0.3431(3) 0.63721(19) 0.0362(10) Uani 1 1 d . . . . .
C3L C 0.8173(3) 0.3820(3) 0.7627(2) 0.0439(12) Uani 1 1 d . . . . .
H3LA H 0.822559 0.420982 0.790392 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5318(3) 0.2593(2) 0.66377(18) 0.0322(10) Uani 1 1 d . . . . .
C4L C 0.8354(3) 0.4016(3) 0.6994(2) 0.0395(11) Uani 1 1 d . . . . .
C5 C 0.5462(3) 0.1923(3) 0.6305(2) 0.0388(11) Uani 1 1 d . . . . .
H5A H 0.535595 0.204604 0.587839 0.047 Uiso 1 1 calc R U . . .
C5L C 0.8306(3) 0.3452(3) 0.6589(2) 0.0414(12) Uani 1 1 d . . . . .
H5LA H 0.845158 0.359226 0.615468 0.050 Uiso 1 1 calc R U . . .
C6L C 0.8046(3) 0.2686(3) 0.6817(2) 0.0383(11) Uani 1 1 d . . . . .
C6 C 0.5736(3) 0.1098(3) 0.6505(2) 0.0378(10) Uani 1 1 d . . . . .
C7L C 0.2960(3) 0.1681(2) 0.72130(18) 0.0299(9) Uani 1 1 d . . . . .
C7 C 0.5880(4) 0.0437(3) 0.6118(2) 0.0453(12) Uani 1 1 d . . . . .
C8L C 0.3195(3) 0.0903(3) 0.6980(2) 0.0350(10) Uani 1 1 d . . . . .
C8 C 0.6155(4) -0.0266(3) 0.6493(2) 0.0463(12) Uani 1 1 d . . . . .
C9 C 0.6176(3) -0.0039(3) 0.7106(2) 0.0401(11) Uani 1 1 d . . . . .
C9L C 0.3500(3) 0.0170(3) 0.7343(2) 0.0405(11) Uani 1 1 d . . . . .
H9LA H 0.362026 -0.034469 0.717282 0.049 Uiso 1 1 calc R U . . .
C10L C 0.3626(3) 0.0200(3) 0.7952(2) 0.0409(11) Uani 1 1 d . . . . .
C10 C 0.6461(3) -0.0579(3) 0.7625(2) 0.0431(11) Uani 1 1 d . . . . .
H10A H 0.666318 -0.114908 0.756794 0.052 Uiso 1 1 calc R U . . .
C11L C 0.3476(3) 0.0930(3) 0.8210(2) 0.0359(10) Uani 1 1 d . . . . .
H11A H 0.359430 0.093862 0.863010 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6475(3) -0.0365(3) 0.8208(2) 0.0405(11) Uani 1 1 d . . . . .
C12L C 0.3151(3) 0.1650(2) 0.78482(19) 0.0323(10) Uani 1 1 d . . . . .
C12 C 0.6754(3) -0.0924(3) 0.8747(2) 0.0456(12) Uani 1 1 d . . . . .
C13 C 0.6584(3) -0.0477(3) 0.9237(2) 0.0424(12) Uani 1 1 d . . . . .
C14 C 0.6206(3) 0.0374(3) 0.9002(2) 0.0371(11) Uani 1 1 d . . . . .
C15 C 0.5888(3) 0.1019(3) 0.9352(2) 0.0384(11) Uani 1 1 d . . . . .
H15A H 0.590774 0.088961 0.978756 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5538(3) 0.1843(3) 0.91451(18) 0.0336(10) Uani 1 1 d . . . . .
C17 C 0.5265(3) 0.2482(3) 0.95447(19) 0.0392(11) Uani 1 1 d . . . . .
C18 C 0.5032(4) 0.3214(3) 0.9184(2) 0.0412(11) Uani 1 1 d . . . . .
C19 C 0.5197(3) 0.3019(3) 0.85427(18) 0.0304(9) Uani 1 1 d . . . . .
C20 C 0.5154(3) 0.3595(2) 0.80050(18) 0.0292(9) Uani 1 1 d . . . . .
C21 C 0.4789(4) 0.4860(3) 0.6697(2) 0.0459(12) Uani 1 1 d . . . . .
H21A H 0.429905 0.500043 0.636907 0.055 Uiso 1 1 calc R U . . .
H21B H 0.441876 0.508897 0.707687 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5765(5) 0.5259(3) 0.6494(3) 0.0761(18) Uani 1 1 d . . . . .
H22A H 0.555801 0.585902 0.640259 0.114 Uiso 1 1 calc R U . . .
H22B H 0.614133 0.502997 0.612087 0.114 Uiso 1 1 calc R U . . .
H22C H 0.623566 0.514973 0.682657 0.114 Uiso 1 1 calc R U . . .
C23 C 0.4923(3) 0.3679(3) 0.5692(2) 0.0432(11) Uani 1 1 d . . . . .
H23A H 0.499686 0.427069 0.557608 0.052 Uiso 1 1 calc R U . . .
H23B H 0.546270 0.334196 0.542553 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3833(4) 0.3540(3) 0.5599(2) 0.0584(14) Uani 1 1 d . . . . .
H24A H 0.373058 0.365874 0.515780 0.088 Uiso 1 1 calc R U . . .
H24B H 0.330115 0.390890 0.583838 0.088 Uiso 1 1 calc R U . . .
H24C H 0.374961 0.296176 0.574090 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5833(4) 0.0553(3) 0.5430(2) 0.0594(15) Uani 1 1 d . . . . .
H25A H 0.518604 0.094660 0.533406 0.071 Uiso 1 1 calc R U . . .
H25B H 0.577195 0.001559 0.528915 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6810(5) 0.0881(4) 0.5071(2) 0.0703(16) Uani 1 1 d . . . . .
H26A H 0.674541 0.093330 0.462477 0.105 Uiso 1 1 calc R U . . .
H26B H 0.745452 0.049542 0.516376 0.105 Uiso 1 1 calc R U . . .
H26C H 0.685716 0.142633 0.519379 0.105 Uiso 1 1 calc R U . . .
C27 C 0.6348(4) -0.1147(3) 0.6320(3) 0.0566(14) Uani 1 1 d . . . . .
H27A H 0.688379 -0.148806 0.657336 0.068 Uiso 1 1 calc R U . . .
H27B H 0.663688 -0.114563 0.587799 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5317(4) -0.1529(3) 0.6426(3) 0.0773(19) Uani 1 1 d . . . . .
H28A H 0.545494 -0.208283 0.628504 0.116 Uiso 1 1 calc R U . . .
H28B H 0.477475 -0.117656 0.619103 0.116 Uiso 1 1 calc R U . . .
H28C H 0.506190 -0.157213 0.686889 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7143(4) -0.1834(3) 0.8736(3) 0.0584(14) Uani 1 1 d . . . . .
H29A H 0.668158 -0.206975 0.849373 0.070 Uiso 1 1 calc R U . . .
H29B H 0.707735 -0.211221 0.916519 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8304(4) -0.2020(3) 0.8452(3) 0.0769(18) Uani 1 1 d . . . . .
H30A H 0.849925 -0.261848 0.843221 0.115 Uiso 1 1 calc R U . . .
H30B H 0.877228 -0.183191 0.871009 0.115 Uiso 1 1 calc R U . . .
H30C H 0.838117 -0.172808 0.803248 0.115 Uiso 1 1 calc R U . . .
C31 C 0.6791(4) -0.0741(3) 0.9901(2) 0.0530(13) Uani 1 1 d . . . . .
H31A H 0.685419 -0.135221 0.998164 0.064 Uiso 1 1 calc R U . . .
H31B H 0.617732 -0.049950 1.017728 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7805(4) -0.0467(4) 1.0053(2) 0.0657(16) Uani 1 1 d . . . . .
H32A H 0.793138 -0.067964 1.048115 0.099 Uiso 1 1 calc R U . . .
H32B H 0.772367 0.014001 1.000501 0.099 Uiso 1 1 calc R U . . .
H32C H 0.841071 -0.068667 0.976907 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5355(4) 0.2338(3) 1.0232(2) 0.0483(12) Uani 1 1 d . . . . .
H33A H 0.509948 0.180959 1.040500 0.058 Uiso 1 1 calc R U . . .
H33B H 0.490017 0.279202 1.043893 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6510(4) 0.2301(3) 1.0359(2) 0.0608(15) Uani 1 1 d . . . . .
H34A H 0.656897 0.214980 1.080365 0.091 Uiso 1 1 calc R U . . .
H34B H 0.673543 0.284551 1.023188 0.091 Uiso 1 1 calc R U . . .
H34C H 0.696898 0.188506 1.012376 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4605(5) 0.4008(3) 0.9469(2) 0.0684(17) Uani 1 1 d . . . . .
H35A H 0.478724 0.448513 0.917280 0.082 Uiso 1 1 calc R U . . .
H35B H 0.495201 0.401099 0.984905 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3362(6) 0.4108(5) 0.9637(3) 0.124(3) Uani 1 1 d . . . . .
H36A H 0.311057 0.464165 0.980024 0.185 Uiso 1 1 calc R U . . .
H36B H 0.318235 0.365658 0.995131 0.185 Uiso 1 1 calc R U . . .
H36C H 0.301684 0.408745 0.926364 0.185 Uiso 1 1 calc R U . . .
C37 C 0.5097(3) 0.4494(2) 0.80800(19) 0.0366(10) Uani 1 1 d . . . . .
H37A H 0.544267 0.452577 0.845603 0.044 Uiso 1 1 calc R U . . .
H37B H 0.554008 0.474162 0.772219 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4072(4) 0.5021(3) 0.81301(19) 0.0376(10) Uani 1 1 d . . . . .
C39 C 0.3837(4) 0.5849(3) 0.8247(2) 0.0483(12) Uani 1 1 d . . . . .
C40 C 0.4655(5) 0.6365(3) 0.8369(3) 0.0688(17) Uani 1 1 d . . . . .
H40A H 0.428909 0.682230 0.860681 0.083 Uiso 1 1 calc R U . . .
H40B H 0.517392 0.601351 0.862830 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5250(6) 0.6727(4) 0.7789(4) 0.107(3) Uani 1 1 d . . . . .
H41A H 0.572680 0.708326 0.789844 0.160 Uiso 1 1 calc R U . . .
H41B H 0.474070 0.705567 0.751965 0.160 Uiso 1 1 calc R U . . .
H41C H 0.567049 0.627759 0.756967 0.160 Uiso 1 1 calc R U . . .
C101 C 0.1245(3) 0.4726(3) 0.6913(2) 0.0351(10) Uani 1 1 d . . . . .
C102 C 0.1471(4) 0.5439(3) 0.6475(2) 0.0425(11) Uani 1 1 d . . . . .
C103 C 0.1383(3) 0.5245(2) 0.59025(19) 0.0318(10) Uani 1 1 d . . . . .
C104 C 0.1169(3) 0.4408(2) 0.59659(18) 0.0279(9) Uani 1 1 d . . . . .
C105 C 0.1095(3) 0.3985(2) 0.54714(18) 0.0267(9) Uani 1 1 d . . . . .
H10B H 0.113431 0.429378 0.507286 0.032 Uiso 1 1 calc R U . . .
C106 C 0.0972(3) 0.3164(2) 0.54893(17) 0.0251(9) Uani 1 1 d . . . . .
C107 C 0.1005(3) 0.2720(2) 0.49605(18) 0.0290(9) Uani 1 1 d . . . . .
C108 C 0.0862(3) 0.1928(2) 0.51812(19) 0.0315(9) Uani 1 1 d . . . . .
C109 C 0.0745(3) 0.1892(2) 0.58470(18) 0.0315(10) Uani 1 1 d . . . . .
C110 C 0.0580(4) 0.1197(3) 0.6245(2) 0.0445(12) Uani 1 1 d . . . . .
H11B H 0.054584 0.070959 0.606183 0.053 Uiso 1 1 calc R U . . .
C111 C 0.0459(4) 0.1137(3) 0.6886(2) 0.0459(12) Uani 1 1 d . . . . .
C112 C 0.0226(5) 0.0414(3) 0.7298(3) 0.0679(17) Uani 1 1 d . . . . .
C113 C 0.0106(4) 0.0624(3) 0.7879(2) 0.0621(15) Uani 1 1 d . . . . .
C114 C 0.0283(4) 0.1479(3) 0.7840(2) 0.0481(13) Uani 1 1 d . . . . .
C115 C 0.0250(4) 0.1933(3) 0.8321(2) 0.0503(13) Uani 1 1 d . . . . .
H11C H 0.011145 0.165212 0.872352 0.060 Uiso 1 1 calc R U . . .
C116 C 0.0393(3) 0.2753(3) 0.82998(19) 0.0447(12) Uani 1 1 d . . . . .
C117 C 0.0239(4) 0.3209(4) 0.8826(2) 0.0601(15) Uani 1 1 d . . . . .
C118 C 0.0469(4) 0.3985(4) 0.8630(2) 0.0572(14) Uani 1 1 d . . . . .
C119 C 0.0762(3) 0.4015(3) 0.7962(2) 0.0436(12) Uani 1 1 d . . . . .
C120 C 0.1092(3) 0.4688(3) 0.7565(2) 0.0411(11) Uani 1 1 d . . . . .
C121 C 0.1885(6) 0.6239(4) 0.6581(3) 0.085(2) Uani 1 1 d . . . . .
H12A H 0.221892 0.614064 0.697498 0.102 Uiso 1 1 calc R U . . .
H12B H 0.244160 0.636579 0.624081 0.102 Uiso 1 1 calc R U . . .
C122 C 0.1068(7) 0.6931(5) 0.6608(4) 0.116(3) Uani 1 1 d . . . . .
H12C H 0.136873 0.741590 0.668499 0.175 Uiso 1 1 calc R U . . .
H12D H 0.051451 0.680983 0.694456 0.175 Uiso 1 1 calc R U . . .
H12E H 0.075541 0.704711 0.621263 0.175 Uiso 1 1 calc R U . . .
C123 C 0.1547(3) 0.5768(2) 0.5296(2) 0.0381(10) Uani 1 1 d . . . . .
H12F H 0.137057 0.636024 0.536473 0.046 Uiso 1 1 calc R U . . .
H12G H 0.105280 0.565452 0.501267 0.046 Uiso 1 1 calc R U . . .
C124 C 0.2680(4) 0.5606(3) 0.4989(2) 0.0521(13) Uani 1 1 d . . . . .
H12H H 0.276686 0.600430 0.461908 0.078 Uiso 1 1 calc R U . . .
H12I H 0.282835 0.504089 0.486934 0.078 Uiso 1 1 calc R U . . .
H12J H 0.317785 0.566908 0.528106 0.078 Uiso 1 1 calc R U . . .
C125 C 0.1232(3) 0.3067(3) 0.42990(18) 0.0373(10) Uani 1 1 d . . . . .
H12K H 0.077705 0.361068 0.422537 0.045 Uiso 1 1 calc R U . . .
H12L H 0.104231 0.269051 0.402473 0.045 Uiso 1 1 calc R U . . .
C126 C 0.2397(3) 0.3178(3) 0.4129(2) 0.0442(11) Uani 1 1 d . . . . .
H12M H 0.252573 0.332901 0.367994 0.066 Uiso 1 1 calc R U . . .
H12N H 0.285552 0.265816 0.424783 0.066 Uiso 1 1 calc R U . . .
H12O H 0.255763 0.361935 0.434845 0.066 Uiso 1 1 calc R U . . .
C127 C 0.0802(4) 0.1229(3) 0.4823(2) 0.0446(12) Uani 1 1 d . . . . .
H12P H 0.116239 0.070864 0.503401 0.053 Uiso 1 1 calc R U . . .
H12Q H 0.118732 0.132521 0.440477 0.053 Uiso 1 1 calc R U . . .
C128 C -0.0342(4) 0.1131(3) 0.4759(2) 0.0547(13) Uani 1 1 d . . . . .
H12R H -0.034142 0.066376 0.452061 0.082 Uiso 1 1 calc R U . . .
H12S H -0.069853 0.164013 0.454204 0.082 Uiso 1 1 calc R U . . .
H12T H -0.072384 0.102423 0.517162 0.082 Uiso 1 1 calc R U . . .
C129 C 0.0277(7) -0.0482(5) 0.7057(4) 0.040(2) Uani 0.602(13) 1 d . . P A 1
H12U H 0.084027 -0.055097 0.670572 0.049 Uiso 0.602(13) 1 calc R U P A 1
H12V H 0.045221 -0.092640 0.739563 0.049 Uiso 0.602(13) 1 calc R U P A 1
C130 C -0.0773(7) -0.0545(5) 0.6856(4) 0.054(3) Uani 0.602(13) 1 d . . P A 1
H13C H -0.076729 -0.110567 0.674738 0.081 Uiso 0.602(13) 1 calc R U P A 1
H13D H -0.090814 -0.014108 0.649313 0.081 Uiso 0.602(13) 1 calc R U P A 1
H13E H -0.133533 -0.042812 0.719471 0.081 Uiso 0.602(13) 1 calc R U P A 1
C29B C -0.0280(14) -0.0217(10) 0.7151(8) 0.062(5) Uiso 0.398(13) 1 d . . P A 2
H29C H -0.066309 -0.005185 0.677682 0.075 Uiso 0.398(13) 1 calc R U P A 2
H29D H -0.076608 -0.042854 0.750208 0.075 Uiso 0.398(13) 1 calc R U P A 2
C30B C 0.0760(16) -0.0835(12) 0.7029(9) 0.081(6) Uiso 0.398(13) 1 d . . P A 2
H30D H 0.058664 -0.133614 0.688899 0.122 Uiso 0.398(13) 1 calc R U P A 2
H30E H 0.110424 -0.098377 0.741235 0.122 Uiso 0.398(13) 1 calc R U P A 2
H30F H 0.124464 -0.057516 0.670740 0.122 Uiso 0.398(13) 1 calc R U P A 2
C131 C -0.0189(6) 0.0108(4) 0.8481(3) 0.094(2) Uani 1 1 d . . . . .
H13F H -0.058580 0.047786 0.878226 0.113 Uiso 1 1 calc R U . . .
H13G H -0.066561 -0.027837 0.840410 0.113 Uiso 1 1 calc R U . . .
C132 C 0.0771(7) -0.0380(4) 0.8755(3) 0.107(3) Uani 1 1 d . . . . .
H13H H 0.054814 -0.067483 0.915647 0.161 Uiso 1 1 calc R U . . .
H13I H 0.126208 -0.000309 0.881266 0.161 Uiso 1 1 calc R U . . .
H13J H 0.113159 -0.078285 0.847368 0.161 Uiso 1 1 calc R U . . .
C133 C -0.0121(5) 0.2882(4) 0.9491(2) 0.0782(18) Uani 1 1 d . . . . .
H13K H -0.060251 0.332579 0.969586 0.094 Uiso 1 1 calc R U . . .
H13L H -0.051922 0.241400 0.948871 0.094 Uiso 1 1 calc R U . . .
C134 C 0.0818(5) 0.2599(4) 0.9842(3) 0.094(2) Uani 1 1 d . . . . .
H13M H 0.057724 0.242170 1.027448 0.141 Uiso 1 1 calc R U . . .
H13N H 0.122960 0.305650 0.982643 0.141 Uiso 1 1 calc R U . . .
H13O H 0.126699 0.213307 0.965578 0.141 Uiso 1 1 calc R U . . .
C135 C 0.0312(5) 0.4652(4) 0.9065(3) 0.087(2) Uani 1 1 d . . . . .
H13P H 0.088112 0.500463 0.895500 0.104 Uiso 1 1 calc R U . . .
H13Q H 0.036653 0.439017 0.949618 0.104 Uiso 1 1 calc R U . . .
C136 C -0.0805(6) 0.5204(5) 0.9024(4) 0.121(3) Uani 1 1 d . . . . .
H13R H -0.089519 0.562453 0.931365 0.182 Uiso 1 1 calc R U . . .
H13S H -0.136755 0.485451 0.913143 0.182 Uiso 1 1 calc R U . . .
H13T H -0.084925 0.547754 0.860001 0.182 Uiso 1 1 calc R U . . .
C137 C 0.1265(4) 0.5437(3) 0.7850(2) 0.0481(12) Uani 1 1 d . . . . .
H13A H 0.108304 0.593323 0.755364 0.058 Uiso 1 1 calc R U . . .
H13B H 0.075266 0.549183 0.822688 0.058 Uiso 1 1 calc R U . . .
C138 C 0.2325(4) 0.5450(3) 0.8022(2) 0.0432(11) Uani 1 1 d . . . . .
C139 C 0.2757(4) 0.6116(3) 0.8181(2) 0.0513(13) Uani 1 1 d . . . . .
C140 C 0.2145(5) 0.6985(4) 0.8247(3) 0.0713(17) Uani 1 1 d . . . . .
H14A H 0.265858 0.737526 0.824703 0.086 Uiso 1 1 calc R U . . .
H14B H 0.173566 0.716869 0.788482 0.086 Uiso 1 1 calc R U . . .
C141 C 0.1397(5) 0.7013(4) 0.8828(3) 0.091(2) Uani 1 1 d . . . . .
H14C H 0.103598 0.758210 0.885703 0.137 Uiso 1 1 calc R U . . .
H14D H 0.179769 0.682696 0.918750 0.137 Uiso 1 1 calc R U . . .
H14E H 0.086539 0.664683 0.882064 0.137 Uiso 1 1 calc R 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
Fe1 O1L 1.911(3) . ?
Fe1 N3 2.047(3) . ?
Fe1 N4 2.053(3) . ?
Fe1 N2 2.057(4) . ?
Fe1 N1 2.060(3) . ?
Fe2 O8L 1.918(3) . ?
Fe2 N5 2.047(3) . ?
Fe2 N8 2.061(4) . ?
Fe2 N6 2.062(3) . ?
Fe2 N7 2.071(3) . ?
O1L C1L 1.282(5) . ?
O2L N1L 1.232(5) . ?
O3L N1L 1.226(5) . ?
O4L N2L 1.209(5) . ?
O5L N2L 1.233(5) . ?
O6L N3L 1.216(5) . ?
O7L N3L 1.231(5) . ?
O8L C7L 1.287(4) . ?
O9L N4L 1.222(5) . ?
O10L N4L 1.230(5) . ?
O11L N5L 1.222(5) . ?
O12L N5L 1.227(5) . ?
O13L N6L 1.225(4) . ?
O14L N6L 1.228(4) . ?
N1 C4 1.377(5) . ?
N1 C1 1.388(5) . ?
N1L C2L 1.487(6) . ?
N2 C9 1.376(5) . ?
N2 C6 1.379(5) . ?
N2L C4L 1.464(6) . ?
N3L C6L 1.460(6) . ?
N3 C14 1.373(5) . ?
N3 C11 1.385(5) . ?
N4 C16 1.379(5) . ?
N4 C19 1.384(5) . ?
N4L C8L 1.468(6) . ?
N5 C104 1.384(5) . ?
N5 C101 1.389(5) . ?
N5L C10L 1.480(6) . ?
N6L C12L 1.463(5) . ?
N6 C106 1.378(5) . ?
N6 C109 1.380(5) . ?
N7 C111 1.373(6) . ?
N7 C114 1.379(5) . ?
N8 C116 1.383(5) . ?
N8 C119 1.387(6) . ?
N9 C138 1.373(5) . ?
N9 C38 1.384(5) . ?
N9 H9A 0.8800 . ?
C1 C20 1.403(5) . ?
C1 C2 1.466(5) . ?
C1L C2L 1.411(6) . ?
C1L C6L 1.444(6) . ?
C2 C3 1.347(6) . ?
C2 C21 1.516(6) . ?
C2L C3L 1.372(6) . ?
C3 C4 1.422(6) . ?
C3 C23 1.524(6) . ?
C3L C4L 1.379(6) . ?
C3L H3LA 0.9500 . ?
C4 C5 1.372(6) . ?
C4L C5L 1.374(6) . ?
C5 C6 1.371(6) . ?
C5 H5A 0.9500 . ?
C5L C6L 1.370(6) . ?
C5L H5LA 0.9500 . ?
C6 C7 1.436(6) . ?
C7L C8L 1.411(6) . ?
C7L C12L 1.431(6) . ?
C7 C8 1.351(6) . ?
C7 C25 1.497(7) . ?
C8L C9L 1.382(6) . ?
C8 C9 1.440(6) . ?
C8 C27 1.516(6) . ?
C9 C10 1.395(6) . ?
C9L C10L 1.367(6) . ?
C9L H9LA 0.9500 . ?
C10L C11L 1.365(6) . ?
C10 C11 1.367(6) . ?
C10 H10A 0.9500 . ?
C11L C12L 1.371(5) . ?
C11L H11A 0.9500 . ?
C11 C12 1.442(6) . ?
C12 C13 1.351(7) . ?
C12 C29 1.499(6) . ?
C13 C14 1.454(6) . ?
C13 C31 1.501(6) . ?
C14 C15 1.365(6) . ?
C15 C16 1.391(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.424(6) . ?
C17 C18 1.361(6) . ?
C17 C33 1.505(6) . ?
C18 C19 1.460(6) . ?
C18 C35 1.509(7) . ?
C19 C20 1.412(5) . ?
C20 C37 1.496(5) . ?
C21 C22 1.496(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.489(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.533(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.526(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.573(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.449(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.394(6) . ?
C39 C139 1.398(6) . ?
C39 C40 1.515(7) . ?
C40 C41 1.500(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C101 C120 1.408(6) . ?
C101 C102 1.460(6) . ?
C102 C103 1.351(6) . ?
C102 C121 1.549(7) . ?
C103 C104 1.431(5) . ?
C103 C123 1.496(6) . ?
C104 C105 1.378(5) . ?
C105 C106 1.378(5) . ?
C105 H10B 0.9500 . ?
C106 C107 1.436(5) . ?
C107 C108 1.361(5) . ?
C107 C125 1.496(5) . ?
C108 C109 1.438(6) . ?
C108 C127 1.486(6) . ?
C109 C110 1.373(5) . ?
C110 C111 1.381(6) . ?
C110 H11B 0.9500 . ?
C111 C112 1.443(6) . ?
C112 C113 1.343(7) . ?
C112 C29B 1.397(18) . ?
C112 C129 1.614(11) . ?
C113 C114 1.449(7) . ?
C113 C131 1.512(7) . ?
C114 C115 1.356(7) . ?
C115 C116 1.384(7) . ?
C115 H11C 0.9500 . ?
C116 C117 1.428(7) . ?
C117 C118 1.359(7) . ?
C117 C133 1.525(7) . ?
C118 C119 1.457(6) . ?
C118 C135 1.515(8) . ?
C119 C120 1.403(6) . ?
C120 C137 1.506(6) . ?
C121 C122 1.416(9) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 C124 1.515(6) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.523(6) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.523(6) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 C130 1.485(12) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C29B C30B 1.55(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C131 C132 1.499(9) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C133 C134 1.481(8) . ?
C133 H13K 0.9900 . ?
C133 H13L 0.9900 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C135 C136 1.567(9) . ?
C135 H13P 0.9900 . ?
C135 H13Q 0.9900 . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C137 C138 1.454(6) . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C138 C139 1.402(6) . ?
C139 C140 1.527(7) . ?
C140 C141 1.492(8) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 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
O1L Fe1 N3 102.34(12) . . ?
O1L Fe1 N4 100.17(13) . . ?
N3 Fe1 N4 90.19(14) . . ?
O1L Fe1 N2 106.66(13) . . ?
N3 Fe1 N2 85.91(14) . . ?
N4 Fe1 N2 153.10(13) . . ?
O1L Fe1 N1 97.42(12) . . ?
N3 Fe1 N1 160.19(13) . . ?
N4 Fe1 N1 84.99(13) . . ?
N2 Fe1 N1 89.74(13) . . ?
O8L Fe2 N5 107.69(12) . . ?
O8L Fe2 N8 105.83(12) . . ?
N5 Fe2 N8 85.91(13) . . ?
O8L Fe2 N6 99.57(12) . . ?
N5 Fe2 N6 88.96(12) . . ?
N8 Fe2 N6 154.46(13) . . ?
O8L Fe2 N7 94.60(12) . . ?
N5 Fe2 N7 157.69(13) . . ?
N8 Fe2 N7 89.01(14) . . ?
N6 Fe2 N7 86.31(13) . . ?
C1L O1L Fe1 126.7(3) . . ?
C7L O8L Fe2 128.5(2) . . ?
C4 N1 C1 106.1(3) . . ?
C4 N1 Fe1 123.7(3) . . ?
C1 N1 Fe1 128.0(3) . . ?
O3L N1L O2L 125.3(4) . . ?
O3L N1L C2L 117.7(5) . . ?
O2L N1L C2L 116.9(5) . . ?
C9 N2 C6 104.6(4) . . ?
C9 N2 Fe1 128.4(3) . . ?
C6 N2 Fe1 125.7(3) . . ?
O4L N2L O5L 126.0(4) . . ?
O4L N2L C4L 117.7(4) . . ?
O5L N2L C4L 116.3(5) . . ?
O6L N3L O7L 122.7(4) . . ?
O6L N3L C6L 119.9(4) . . ?
O7L N3L C6L 117.4(4) . . ?
C14 N3 C11 106.1(4) . . ?
C14 N3 Fe1 124.9(3) . . ?
C11 N3 Fe1 127.5(3) . . ?
C16 N4 C19 106.1(3) . . ?
C16 N4 Fe1 123.4(3) . . ?
C19 N4 Fe1 128.4(3) . . ?
O9L N4L O10L 123.9(4) . . ?
O9L N4L C8L 118.9(4) . . ?
O10L N4L C8L 117.2(4) . . ?
C104 N5 C101 106.0(3) . . ?
C104 N5 Fe2 124.8(3) . . ?
C101 N5 Fe2 127.8(3) . . ?
O11L N5L O12L 125.2(4) . . ?
O11L N5L C10L 117.5(5) . . ?
O12L N5L C10L 117.3(5) . . ?
O13L N6L O14L 124.2(4) . . ?
O13L N6L C12L 117.4(3) . . ?
O14L N6L C12L 118.4(4) . . ?
C106 N6 C109 105.0(3) . . ?
C106 N6 Fe2 126.3(2) . . ?
C109 N6 Fe2 126.2(2) . . ?
C111 N7 C114 106.4(4) . . ?
C111 N7 Fe2 126.2(3) . . ?
C114 N7 Fe2 125.7(3) . . ?
C116 N8 C119 106.2(4) . . ?
C116 N8 Fe2 124.7(3) . . ?
C119 N8 Fe2 128.6(3) . . ?
C138 N9 C38 110.2(4) . . ?
C138 N9 H9A 124.9 . . ?
C38 N9 H9A 124.9 . . ?
N1 C1 C20 123.1(3) . . ?
N1 C1 C2 108.6(3) . . ?
C20 C1 C2 128.1(3) . . ?
O1L C1L C2L 124.3(4) . . ?
O1L C1L C6L 122.1(4) . . ?
C2L C1L C6L 113.5(4) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C21 121.2(4) . . ?
C1 C2 C21 132.0(4) . . ?
C3L C2L C1L 124.2(4) . . ?
C3L C2L N1L 114.9(4) . . ?
C1L C2L N1L 120.9(4) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 C23 128.5(4) . . ?
C4 C3 C23 123.5(4) . . ?
C2L C3L C4L 118.6(5) . . ?
C2L C3L H3LA 120.7 . . ?
C4L C3L H3LA 120.7 . . ?
C5 C4 N1 125.6(4) . . ?
C5 C4 C3 124.0(4) . . ?
N1 C4 C3 110.4(4) . . ?
C5L C4L C3L 121.4(4) . . ?
C5L C4L N2L 118.8(4) . . ?
C3L C4L N2L 119.8(5) . . ?
C6 C5 C4 128.8(4) . . ?
C6 C5 H5A 115.6 . . ?
C4 C5 H5A 115.6 . . ?
C6L C5L C4L 119.4(4) . . ?
C6L C5L H5LA 120.3 . . ?
C4L C5L H5LA 120.3 . . ?
C5L C6L C1L 122.7(4) . . ?
C5L C6L N3L 116.2(4) . . ?
C1L C6L N3L 121.1(4) . . ?
C5 C6 N2 123.5(4) . . ?
C5 C6 C7 124.8(4) . . ?
N2 C6 C7 111.7(4) . . ?
O8L C7L C8L 123.5(4) . . ?
O8L C7L C12L 122.9(4) . . ?
C8L C7L C12L 113.6(4) . . ?
C8 C7 C6 105.7(4) . . ?
C8 C7 C25 129.3(4) . . ?
C6 C7 C25 124.8(4) . . ?
C9L C8L C7L 123.2(4) . . ?
C9L C8L N4L 116.3(4) . . ?
C7L C8L N4L 120.5(4) . . ?
C7 C8 C9 107.8(4) . . ?
C7 C8 C27 127.0(5) . . ?
C9 C8 C27 125.1(4) . . ?
N2 C9 C10 123.6(4) . . ?
N2 C9 C8 110.3(4) . . ?
C10 C9 C8 126.1(4) . . ?
C10L C9L C8L 118.8(4) . . ?
C10L C9L H9LA 120.6 . . ?
C8L C9L H9LA 120.6 . . ?
C11L C10L C9L 122.2(4) . . ?
C11L C10L N5L 118.6(4) . . ?
C9L C10L N5L 119.1(4) . . ?
C11 C10 C9 126.1(4) . . ?
C11 C10 H10A 117.0 . . ?
C9 C10 H10A 117.0 . . ?
C10L C11L C12L 118.3(4) . . ?
C10L C11L H11A 120.8 . . ?
C12L C11L H11A 120.8 . . ?
C10 C11 N3 124.1(4) . . ?
C10 C11 C12 126.1(4) . . ?
N3 C11 C12 109.7(4) . . ?
C11L C12L C7L 123.7(4) . . ?
C11L C12L N6L 115.5(4) . . ?
C7L C12L N6L 120.8(4) . . ?
C13 C12 C11 107.4(4) . . ?
C13 C12 C29 128.5(4) . . ?
C11 C12 C29 124.1(5) . . ?
C12 C13 C14 106.8(4) . . ?
C12 C13 C31 129.7(4) . . ?
C14 C13 C31 123.4(5) . . ?
C15 C14 N3 124.4(4) . . ?
C15 C14 C13 125.6(4) . . ?
N3 C14 C13 109.9(4) . . ?
C14 C15 C16 127.5(4) . . ?
C14 C15 H15A 116.3 . . ?
C16 C15 H15A 116.3 . . ?
N4 C16 C15 126.1(4) . . ?
N4 C16 C17 110.3(4) . . ?
C15 C16 C17 123.5(4) . . ?
C18 C17 C16 107.8(4) . . ?
C18 C17 C33 128.6(4) . . ?
C16 C17 C33 123.3(4) . . ?
C17 C18 C19 106.4(4) . . ?
C17 C18 C35 121.3(4) . . ?
C19 C18 C35 132.1(4) . . ?
N4 C19 C20 124.2(3) . . ?
N4 C19 C18 109.2(3) . . ?
C20 C19 C18 126.5(4) . . ?
C1 C20 C19 124.2(4) . . ?
C1 C20 C37 117.7(3) . . ?
C19 C20 C37 118.0(4) . . ?
C22 C21 C2 113.0(4) . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 108.8(4) . . ?
C24 C23 H23A 109.9 . . ?
C3 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C3 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.9(4) . . ?
C7 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C7 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 111.2(4) . . ?
C8 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C8 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
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 . . ?
C12 C29 C30 113.1(4) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.2(4) . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 110.4(4) . . ?
C17 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C17 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
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 . . ?
C18 C35 C36 111.9(5) . . ?
C18 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C18 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 119.8(4) . . ?
C38 C37 H37A 107.4 . . ?
C20 C37 H37A 107.4 . . ?
C38 C37 H37B 107.4 . . ?
C20 C37 H37B 107.4 . . ?
H37A C37 H37B 106.9 . . ?
N9 C38 C39 107.0(4) . . ?
N9 C38 C37 123.8(4) . . ?
C39 C38 C37 128.9(4) . . ?
C38 C39 C139 107.9(4) . . ?
C38 C39 C40 124.5(4) . . ?
C139 C39 C40 127.5(4) . . ?
C41 C40 C39 113.7(5) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C101 C120 123.6(4) . . ?
N5 C101 C102 109.0(4) . . ?
C120 C101 C102 127.1(4) . . ?
C103 C102 C101 107.0(4) . . ?
C103 C102 C121 122.6(4) . . ?
C101 C102 C121 130.0(4) . . ?
C102 C103 C104 107.8(4) . . ?
C102 C103 C123 127.7(4) . . ?
C104 C103 C123 124.4(4) . . ?
C105 C104 N5 126.0(4) . . ?
C105 C104 C103 123.8(4) . . ?
N5 C104 C103 110.1(3) . . ?
C104 C105 C106 127.4(4) . . ?
C104 C105 H10B 116.3 . . ?
C106 C105 H10B 116.3 . . ?
C105 C106 N6 123.5(4) . . ?
C105 C106 C107 125.9(3) . . ?
N6 C106 C107 110.6(3) . . ?
C108 C107 C106 107.1(3) . . ?
C108 C107 C125 127.7(4) . . ?
C106 C107 C125 125.1(3) . . ?
C107 C108 C109 106.4(4) . . ?
C107 C108 C127 128.3(4) . . ?
C109 C108 C127 125.3(4) . . ?
C110 C109 N6 124.5(4) . . ?
C110 C109 C108 124.6(4) . . ?
N6 C109 C108 110.9(3) . . ?
C109 C110 C111 126.5(4) . . ?
C109 C110 H11B 116.8 . . ?
C111 C110 H11B 116.8 . . ?
N7 C111 C110 124.4(4) . . ?
N7 C111 C112 109.8(4) . . ?
C110 C111 C112 125.8(5) . . ?
C113 C112 C29B 120.6(8) . . ?
C113 C112 C111 107.2(5) . . ?
C29B C112 C111 125.8(8) . . ?
C113 C112 C129 129.8(5) . . ?
C111 C112 C129 122.5(5) . . ?
C112 C113 C114 107.4(4) . . ?
C112 C113 C131 128.7(5) . . ?
C114 C113 C131 123.8(5) . . ?
C115 C114 N7 124.0(4) . . ?
C115 C114 C113 126.8(4) . . ?
N7 C114 C113 109.2(5) . . ?
C114 C115 C116 128.3(4) . . ?
C114 C115 H11C 115.8 . . ?
C116 C115 H11C 115.8 . . ?
N8 C116 C115 125.5(4) . . ?
N8 C116 C117 110.0(4) . . ?
C115 C116 C117 124.5(4) . . ?
C118 C117 C116 107.9(4) . . ?
C118 C117 C133 126.1(5) . . ?
C116 C117 C133 126.0(5) . . ?
C117 C118 C119 106.6(5) . . ?
C117 C118 C135 121.7(5) . . ?
C119 C118 C135 131.4(5) . . ?
N8 C119 C120 124.1(4) . . ?
N8 C119 C118 109.2(4) . . ?
C120 C119 C118 126.6(5) . . ?
C119 C120 C101 124.6(4) . . ?
C119 C120 C137 118.2(4) . . ?
C101 C120 C137 117.2(4) . . ?
C122 C121 C102 112.8(6) . . ?
C122 C121 H12A 109.0 . . ?
C102 C121 H12A 109.0 . . ?
C122 C121 H12B 109.0 . . ?
C102 C121 H12B 109.0 . . ?
H12A C121 H12B 107.8 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C103 C123 C124 112.7(3) . . ?
C103 C123 H12F 109.1 . . ?
C124 C123 H12F 109.1 . . ?
C103 C123 H12G 109.1 . . ?
C124 C123 H12G 109.1 . . ?
H12F C123 H12G 107.8 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C107 C125 C126 112.7(3) . . ?
C107 C125 H12K 109.0 . . ?
C126 C125 H12K 109.0 . . ?
C107 C125 H12L 109.0 . . ?
C126 C125 H12L 109.0 . . ?
H12K C125 H12L 107.8 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C108 C127 C128 112.4(4) . . ?
C108 C127 H12P 109.1 . . ?
C128 C127 H12P 109.1 . . ?
C108 C127 H12Q 109.1 . . ?
C128 C127 H12Q 109.1 . . ?
H12P C127 H12Q 107.8 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C130 C129 C112 109.2(7) . . ?
C130 C129 H12U 109.8 . . ?
C112 C129 H12U 109.8 . . ?
C130 C129 H12V 109.8 . . ?
C112 C129 H12V 109.8 . . ?
H12U C129 H12V 108.3 . . ?
C129 C130 H13C 109.5 . . ?
C129 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C129 C130 H13E 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C112 C29B C30B 95.5(13) . . ?
C112 C29B H29C 112.6 . . ?
C30B C29B H29C 112.6 . . ?
C112 C29B H29D 112.6 . . ?
C30B C29B H29D 112.6 . . ?
H29C C29B H29D 110.1 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C132 C131 C113 112.2(6) . . ?
C132 C131 H13F 109.2 . . ?
C113 C131 H13F 109.2 . . ?
C132 C131 H13G 109.2 . . ?
C113 C131 H13G 109.2 . . ?
H13F C131 H13G 107.9 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
C134 C133 C117 110.0(5) . . ?
C134 C133 H13K 109.7 . . ?
C117 C133 H13K 109.7 . . ?
C134 C133 H13L 109.7 . . ?
C117 C133 H13L 109.7 . . ?
H13K C133 H13L 108.2 . . ?
C133 C134 H13M 109.5 . . ?
C133 C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C133 C134 H13O 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
C118 C135 C136 110.8(5) . . ?
C118 C135 H13P 109.5 . . ?
C136 C135 H13P 109.5 . . ?
C118 C135 H13Q 109.5 . . ?
C136 C135 H13Q 109.5 . . ?
H13P C135 H13Q 108.1 . . ?
C135 C136 H13R 109.5 . . ?
C135 C136 H13S 109.5 . . ?
H13R C136 H13S 109.5 . . ?
C135 C136 H13T 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
C138 C137 C120 117.4(4) . . ?
C138 C137 H13A 108.0 . . ?
C120 C137 H13A 108.0 . . ?
C138 C137 H13B 108.0 . . ?
C120 C137 H13B 108.0 . . ?
H13A C137 H13B 107.2 . . ?
N9 C138 C139 106.8(4) . . ?
N9 C138 C137 123.9(4) . . ?
C139 C138 C137 129.0(4) . . ?
C39 C139 C138 108.1(4) . . ?
C39 C139 C140 126.9(5) . . ?
C138 C139 C140 125.0(5) . . ?
C141 C140 C139 112.1(5) . . ?
C141 C140 H14A 109.2 . . ?
C139 C140 H14A 109.2 . . ?
C141 C140 H14B 109.2 . . ?
C139 C140 H14B 109.2 . . ?
H14A C140 H14B 107.9 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O13L 0.88 2.06 2.937(5) 171.4 . yes

_refine_diff_density_max         0.827
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2357053'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-19 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            'C110 H143 Fe2 N9 O2'
_chemical_formula_weight         1735.03

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'
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'
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                   24.4285(14)
_cell_length_b                   17.2727(14)
_cell_length_c                   23.7474(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.248(3)
_cell_angle_gamma                90
_cell_volume                     9916.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.346
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63196
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.585
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9216
_reflns_number_gt                7924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0371P)²+10.0530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9216
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.37359(2) 0.59795(2) 0.25531(2) 0.01474(7) Uani 1 1 d . . . . .
N1 N 0.35008(6) 0.70064(8) 0.21502(6) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.32646(5) 0.53808(8) 0.18934(6) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.41810(5) 0.49585(8) 0.26919(5) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.44200(5) 0.65834(8) 0.29431(6) 0.0168(3) Uani 1 1 d . . . . .
N5 N 0.500000 0.86775(11) 0.250000 0.0217(4) Uani 1 2 d S T P . .
H5A H 0.500001 0.816807 0.250001 0.026 Uiso 1 2 calc R U P . .
O1 O 0.33523(5) 0.59303(7) 0.31540(5) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.36568(7) 0.77502(10) 0.23259(7) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.33389(7) 0.83068(10) 0.19450(8) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.29977(7) 0.78843(11) 0.15592(8) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.30920(7) 0.70807(10) 0.16893(7) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.28030(7) 0.64814(10) 0.13934(7) 0.0218(4) Uani 1 1 d . . . . .
H5B H 0.252236 0.662907 0.109342 0.026 Uiso 1 1 calc R U . . .
C6 C 0.28739(7) 0.56955(10) 0.14824(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.25659(7) 0.50888(10) 0.11580(7) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.27742(7) 0.44028(10) 0.13712(7) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.32077(7) 0.45905(10) 0.18340(7) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.35298(7) 0.40570(10) 0.21653(7) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.343062 0.352721 0.211362 0.023 Uiso 1 1 calc R U . . .
C11 C 0.39832(7) 0.42244(9) 0.25652(7) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.43401(7) 0.36546(9) 0.28766(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.47674(7) 0.40512(9) 0.31752(7) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.46634(7) 0.48641(9) 0.30613(6) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.49908(7) 0.54644(9) 0.32979(7) 0.0182(3) Uani 1 1 d . . . . .
H15A H 0.533358 0.532300 0.351480 0.022 Uiso 1 1 calc R U . . .
C16 C 0.48769(7) 0.62545(10) 0.32555(7) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.51969(7) 0.68276(10) 0.35912(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.49155(7) 0.75120(10) 0.35151(7) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.44316(7) 0.73653(9) 0.30822(7) 0.0187(3) Uani 1 1 d . . . . .
C20 C 0.40653(7) 0.79151(9) 0.27955(7) 0.0192(3) Uani 1 1 d . . . . .
C21 C 0.33398(9) 0.91848(11) 0.19290(9) 0.0360(5) Uani 1 1 d . . . . .
H21A H 0.325989 0.935944 0.152852 0.043 Uiso 1 1 calc R U . . .
H21B H 0.371236 0.937571 0.208712 0.043 Uiso 1 1 calc R U . . .
C22 C 0.29122(9) 0.95366(12) 0.22674(12) 0.0531(7) Uani 1 1 d . . . . .
H22A H 0.291540 1.010163 0.223059 0.080 Uiso 1 1 calc R U . . .
H22B H 0.300398 0.939410 0.266931 0.080 Uiso 1 1 calc R U . . .
H22C H 0.254361 0.933907 0.211880 0.080 Uiso 1 1 calc R U . . .
C23 C 0.26106(9) 0.81822(13) 0.10557(10) 0.0481(6) Uani 1 1 d . . . . .
H23A H 0.248812 0.871080 0.113969 0.058 Uiso 1 1 calc R U . . .
H23B H 0.227909 0.784628 0.099155 0.058 Uiso 1 1 calc R U . . .
C24 C 0.28808(13) 0.82018(18) 0.05199(11) 0.0783(10) Uani 1 1 d . . . . .
H24A H 0.260898 0.836639 0.019803 0.117 Uiso 1 1 calc R U . . .
H24B H 0.301758 0.768401 0.044480 0.117 Uiso 1 1 calc R U . . .
H24C H 0.319059 0.856766 0.057044 0.117 Uiso 1 1 calc R U . . .
C25 C 0.21025(7) 0.52148(11) 0.06809(7) 0.0263(4) Uani 1 1 d . . . . .
H25A H 0.204829 0.473643 0.044998 0.032 Uiso 1 1 calc R U . . .
H25B H 0.220767 0.563323 0.043240 0.032 Uiso 1 1 calc R U . . .
C26 C 0.15547(7) 0.54302(12) 0.08848(9) 0.0347(5) Uani 1 1 d . . . . .
H26A H 0.126687 0.549238 0.055533 0.052 Uiso 1 1 calc R U . . .
H26B H 0.159981 0.591710 0.109825 0.052 Uiso 1 1 calc R U . . .
H26C H 0.144733 0.501874 0.113123 0.052 Uiso 1 1 calc R U . . .
C27 C 0.26130(7) 0.36004(10) 0.11636(7) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.292106 0.324313 0.129811 0.030 Uiso 1 1 calc R U . . .
H27B H 0.256497 0.360106 0.074254 0.030 Uiso 1 1 calc R U . . .
C28 C 0.20856(8) 0.32861(11) 0.13544(9) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.200711 0.276947 0.119218 0.050 Uiso 1 1 calc R U . . .
H28B H 0.177624 0.363321 0.122299 0.050 Uiso 1 1 calc R U . . .
H28C H 0.213478 0.325379 0.177062 0.050 Uiso 1 1 calc R U . . .
C29 C 0.42286(8) 0.27990(10) 0.28592(8) 0.0255(4) Uani 1 1 d . . . . .
H29A H 0.456653 0.252288 0.303194 0.031 Uiso 1 1 calc R U . . .
H29B H 0.414390 0.263187 0.245740 0.031 Uiso 1 1 calc R U . . .
C30 C 0.37479(8) 0.25689(11) 0.31735(9) 0.0359(5) Uani 1 1 d . . . . .
H30A H 0.368511 0.200969 0.313666 0.054 Uiso 1 1 calc R U . . .
H30B H 0.341266 0.284530 0.300811 0.054 Uiso 1 1 calc R U . . .
H30C H 0.383821 0.270459 0.357684 0.054 Uiso 1 1 calc R U . . .
C31 C 0.52475(7) 0.37314(10) 0.35692(7) 0.0222(4) Uani 1 1 d . . . . .
H31A H 0.557157 0.407363 0.356271 0.027 Uiso 1 1 calc R U . . .
H31B H 0.534303 0.321478 0.343120 0.027 Uiso 1 1 calc R U . . .
C32 C 0.51286(8) 0.36582(12) 0.41796(7) 0.0329(4) Uani 1 1 d . . . . .
H32A H 0.545017 0.343163 0.441672 0.049 Uiso 1 1 calc R U . . .
H32B H 0.480582 0.332397 0.418859 0.049 Uiso 1 1 calc R U . . .
H32C H 0.505342 0.417196 0.432598 0.049 Uiso 1 1 calc R U . . .
C33 C 0.57376(7) 0.66679(10) 0.39646(7) 0.0227(4) Uani 1 1 d . . . . .
H33A H 0.597422 0.713426 0.397261 0.027 Uiso 1 1 calc R U . . .
H33B H 0.592958 0.624158 0.379428 0.027 Uiso 1 1 calc R U . . .
C34 C 0.56736(9) 0.64492(13) 0.45738(8) 0.0364(5) Uani 1 1 d . . . . .
H34A H 0.603900 0.634939 0.479103 0.055 Uiso 1 1 calc R U . . .
H34B H 0.544526 0.598235 0.457109 0.055 Uiso 1 1 calc R U . . .
H34C H 0.549543 0.687528 0.475088 0.055 Uiso 1 1 calc R U . . .
C35 C 0.50964(8) 0.82184(10) 0.38687(8) 0.0270(4) Uani 1 1 d . . . . .
H35A H 0.504718 0.868350 0.362303 0.032 Uiso 1 1 calc R U . . .
H35B H 0.549487 0.817177 0.401734 0.032 Uiso 1 1 calc R U . . .
C36 C 0.47699(10) 0.83247(12) 0.43697(8) 0.0397(5) Uani 1 1 d . . . . .
H36A H 0.490278 0.878775 0.458572 0.060 Uiso 1 1 calc R U . . .
H36B H 0.482262 0.787010 0.461850 0.060 Uiso 1 1 calc R U . . .
H36C H 0.437589 0.838415 0.422469 0.060 Uiso 1 1 calc R U . . .
C37 C 0.41550(7) 0.87548(10) 0.29721(8) 0.0232(4) Uani 1 1 d . . . . .
H37A H 0.380771 0.904672 0.285985 0.028 Uiso 1 1 calc R U . . .
H37B H 0.424674 0.878330 0.339137 0.028 Uiso 1 1 calc R U . . .
C38 C 0.46121(7) 0.91264(10) 0.27048(7) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.47529(7) 0.98901(10) 0.26310(8) 0.0231(4) Uani 1 1 d . . . . .
C40 C 0.44622(8) 1.05776(10) 0.28376(8) 0.0277(4) Uani 1 1 d . . . . .
H40A H 0.405902 1.047762 0.278463 0.033 Uiso 1 1 calc R U . . .
H40B H 0.452826 1.103612 0.260643 0.033 Uiso 1 1 calc R U . . .
C41 C 0.46596(8) 1.07503(11) 0.34610(8) 0.0320(4) Uani 1 1 d . . . . .
H41A H 0.445705 1.119689 0.358033 0.048 Uiso 1 1 calc R U . . .
H41B H 0.505634 1.086661 0.351318 0.048 Uiso 1 1 calc R U . . .
H41C H 0.459287 1.029882 0.369168 0.048 Uiso 1 1 calc R U . . .
C42 C 0.29129(7) 0.61005(9) 0.34049(7) 0.0167(3) Uani 1 1 d . . . . .
C43 C 0.29143(7) 0.59145(9) 0.39856(7) 0.0173(3) Uani 1 1 d . . . . .
C44 C 0.24289(7) 0.60588(9) 0.42101(7) 0.0196(3) Uani 1 1 d . . . . .
H44A H 0.241952 0.592527 0.459666 0.024 Uiso 1 1 calc R U . . .
C45 C 0.19527(7) 0.63880(10) 0.39039(7) 0.0200(3) Uani 1 1 d . . . . .
C46 C 0.19784(7) 0.65892(10) 0.33396(7) 0.0208(4) Uani 1 1 d . . . . .
H46A H 0.166720 0.682376 0.311881 0.025 Uiso 1 1 calc R U . . .
C47 C 0.24518(7) 0.64514(9) 0.30972(7) 0.0193(3) Uani 1 1 d . . . . .
H47A H 0.246190 0.659921 0.271347 0.023 Uiso 1 1 calc R U . . .
C48 C 0.34368(7) 0.55869(10) 0.43434(7) 0.0199(4) Uani 1 1 d . . . . .
C49 C 0.35991(7) 0.48028(10) 0.41043(8) 0.0249(4) Uani 1 1 d . . . . .
H49A H 0.330761 0.442208 0.413567 0.037 Uiso 1 1 calc R U . . .
H49B H 0.394745 0.462354 0.432161 0.037 Uiso 1 1 calc R U . . .
H49C H 0.364540 0.486468 0.370360 0.037 Uiso 1 1 calc R U . . .
C50 C 0.33574(8) 0.54563(12) 0.49657(7) 0.0307(4) Uani 1 1 d . . . . .
H50A H 0.306446 0.507304 0.498289 0.046 Uiso 1 1 calc R U . . .
H50B H 0.325342 0.594564 0.513040 0.046 Uiso 1 1 calc R U . . .
H50C H 0.370366 0.526679 0.518127 0.046 Uiso 1 1 calc R U . . .
C51 C 0.39158(7) 0.61681(11) 0.43443(7) 0.0264(4) Uani 1 1 d . . . . .
H51A H 0.398202 0.626043 0.395250 0.040 Uiso 1 1 calc R U . . .
H51B H 0.425124 0.595612 0.456671 0.040 Uiso 1 1 calc R U . . .
H51C H 0.381862 0.665721 0.451420 0.040 Uiso 1 1 calc R U . . .
C52 C 0.14312(7) 0.64909(10) 0.41862(7) 0.0234(4) Uani 1 1 d . . . . .
C53 C 0.11940(7) 0.56899(11) 0.42949(8) 0.0285(4) Uani 1 1 d . . . . .
H53A H 0.147452 0.538446 0.453464 0.043 Uiso 1 1 calc R U . . .
H53B H 0.108805 0.542343 0.393122 0.043 Uiso 1 1 calc R U . . .
H53C H 0.086798 0.575085 0.448801 0.043 Uiso 1 1 calc R U . . .
C54 C 0.15688(8) 0.69285(12) 0.47504(8) 0.0322(4) Uani 1 1 d . . . . .
H54A H 0.183121 0.662465 0.501297 0.048 Uiso 1 1 calc R U . . .
H54B H 0.122933 0.701022 0.491790 0.048 Uiso 1 1 calc R U . . .
H54C H 0.173389 0.743047 0.468114 0.048 Uiso 1 1 calc R U . . .
C55 C 0.09869(7) 0.69544(12) 0.38108(8) 0.0307(4) Uani 1 1 d . . . . .
H55A H 0.087829 0.667809 0.345173 0.046 Uiso 1 1 calc R U . . .
H55B H 0.113388 0.746485 0.373228 0.046 Uiso 1 1 calc R U . . .
H55C H 0.066354 0.701742 0.400777 0.046 Uiso 1 1 calc R 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
Fe1 O1 1.8180(11) . ?
Fe1 N1 2.0577(13) . ?
Fe1 N4 2.0724(14) . ?
Fe1 N3 2.0733(13) . ?
Fe1 N2 2.0812(14) . ?
N1 C4 1.378(2) . ?
N1 C1 1.387(2) . ?
N2 C6 1.375(2) . ?
N2 C9 1.377(2) . ?
N3 C14 1.374(2) . ?
N3 C11 1.375(2) . ?
N4 C16 1.371(2) . ?
N4 C19 1.390(2) . ?
N5 C38 1.367(2) 2_655 ?
N5 C38 1.367(2) . ?
N5 H5A 0.8800 . ?
O1 C42 1.3330(19) . ?
C1 C20 1.415(2) . ?
C1 C2 1.464(2) . ?
C2 C3 1.359(3) . ?
C2 C21 1.517(2) . ?
C3 C4 1.433(2) . ?
C3 C23 1.505(3) . ?
C4 C5 1.386(2) . ?
C5 C6 1.381(2) . ?
C5 H5B 0.9500 . ?
C6 C7 1.446(2) . ?
C7 C8 1.358(2) . ?
C7 C25 1.498(2) . ?
C8 C9 1.449(2) . ?
C8 C27 1.504(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.446(2) . ?
C12 C13 1.360(2) . ?
C12 C29 1.502(2) . ?
C13 C14 1.446(2) . ?
C13 C31 1.497(2) . ?
C14 C15 1.379(2) . ?
C15 C16 1.394(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.431(2) . ?
C17 C18 1.366(2) . ?
C17 C33 1.507(2) . ?
C18 C19 1.473(2) . ?
C18 C35 1.511(2) . ?
C19 C20 1.411(2) . ?
C20 C37 1.517(2) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.536(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.381(2) . ?
C39 C39 1.435(3) 2_655 ?
C39 C40 1.502(2) . ?
C40 C41 1.519(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.391(2) . ?
C42 C43 1.416(2) . ?
C43 C44 1.391(2) . ?
C43 C48 1.536(2) . ?
C44 C45 1.401(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(2) . ?
C45 C52 1.533(2) . ?
C46 C47 1.385(2) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C50 1.535(2) . ?
C48 C51 1.541(2) . ?
C48 C49 1.542(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C55 1.528(2) . ?
C52 C54 1.533(3) . ?
C52 C53 1.536(3) . ?
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 . ?

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 N1 105.33(5) . . ?
O1 Fe1 N4 98.41(5) . . ?
N1 Fe1 N4 85.83(5) . . ?
O1 Fe1 N3 98.81(5) . . ?
N1 Fe1 N3 155.81(5) . . ?
N4 Fe1 N3 89.20(5) . . ?
O1 Fe1 N2 106.01(5) . . ?
N1 Fe1 N2 89.48(5) . . ?
N4 Fe1 N2 155.50(5) . . ?
N3 Fe1 N2 85.29(5) . . ?
C4 N1 C1 106.81(14) . . ?
C4 N1 Fe1 124.88(11) . . ?
C1 N1 Fe1 127.75(11) . . ?
C6 N2 C9 105.63(14) . . ?
C6 N2 Fe1 126.19(11) . . ?
C9 N2 Fe1 127.32(11) . . ?
C14 N3 C11 105.82(13) . . ?
C14 N3 Fe1 125.77(11) . . ?
C11 N3 Fe1 126.15(11) . . ?
C16 N4 C19 106.66(13) . . ?
C16 N4 Fe1 125.08(11) . . ?
C19 N4 Fe1 125.66(11) . . ?
C38 N5 C38 110.9(2) 2_655 . ?
C38 N5 H5A 124.6 2_655 . ?
C38 N5 H5A 124.6 . . ?
C42 O1 Fe1 151.55(11) . . ?
N1 C1 C20 123.77(15) . . ?
N1 C1 C2 108.90(15) . . ?
C20 C1 C2 127.32(16) . . ?
C3 C2 C1 106.47(15) . . ?
C3 C2 C21 121.51(16) . . ?
C1 C2 C21 132.02(17) . . ?
C2 C3 C4 108.09(15) . . ?
C2 C3 C23 127.36(17) . . ?
C4 C3 C23 124.44(18) . . ?
N1 C4 C5 126.27(15) . . ?
N1 C4 C3 109.70(15) . . ?
C5 C4 C3 124.02(16) . . ?
C6 C5 C4 127.81(16) . . ?
C6 C5 H5B 116.1 . . ?
C4 C5 H5B 116.1 . . ?
N2 C6 C5 123.79(15) . . ?
N2 C6 C7 110.28(15) . . ?
C5 C6 C7 125.92(15) . . ?
C8 C7 C6 107.17(15) . . ?
C8 C7 C25 127.62(16) . . ?
C6 C7 C25 125.21(16) . . ?
C7 C8 C9 106.34(15) . . ?
C7 C8 C27 127.96(16) . . ?
C9 C8 C27 125.66(15) . . ?
N2 C9 C10 124.18(15) . . ?
N2 C9 C8 110.57(14) . . ?
C10 C9 C8 125.24(15) . . ?
C9 C10 C11 125.90(16) . . ?
C9 C10 H10A 117.1 . . ?
C11 C10 H10A 117.1 . . ?
N3 C11 C10 124.42(15) . . ?
N3 C11 C12 110.40(14) . . ?
C10 C11 C12 125.02(15) . . ?
C13 C12 C11 106.57(14) . . ?
C13 C12 C29 129.24(15) . . ?
C11 C12 C29 124.18(15) . . ?
C12 C13 C14 106.89(14) . . ?
C12 C13 C31 127.87(15) . . ?
C14 C13 C31 125.19(15) . . ?
N3 C14 C15 124.41(15) . . ?
N3 C14 C13 110.26(14) . . ?
C15 C14 C13 125.31(15) . . ?
C14 C15 C16 127.50(15) . . ?
C14 C15 H15A 116.2 . . ?
C16 C15 H15A 116.2 . . ?
N4 C16 C15 125.68(15) . . ?
N4 C16 C17 110.61(14) . . ?
C15 C16 C17 123.34(15) . . ?
C18 C17 C16 107.48(15) . . ?
C18 C17 C33 128.18(16) . . ?
C16 C17 C33 124.32(15) . . ?
C17 C18 C19 106.36(15) . . ?
C17 C18 C35 121.57(16) . . ?
C19 C18 C35 131.94(15) . . ?
N4 C19 C20 123.33(15) . . ?
N4 C19 C18 108.67(14) . . ?
C20 C19 C18 127.64(15) . . ?
C19 C20 C1 124.86(15) . . ?
C19 C20 C37 116.98(15) . . ?
C1 C20 C37 117.90(15) . . ?
C2 C21 C22 112.32(17) . . ?
C2 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C2 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.0(2) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.30(15) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 115.02(15) . . ?
C8 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C8 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
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 . . ?
C12 C29 C30 113.00(15) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.71(14) . . ?
C13 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C13 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.77(15) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
C18 C35 C36 112.59(16) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 112.19(14) . . ?
C38 C37 H37A 109.2 . . ?
C20 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C20 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N5 C38 C39 107.38(16) . . ?
N5 C38 C37 120.17(15) . . ?
C39 C38 C37 132.40(16) . . ?
C38 C39 C39 107.18(10) . 2_655 ?
C38 C39 C40 125.16(16) . . ?
C39 C39 C40 127.46(10) 2_655 . ?
C39 C40 C41 112.00(15) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C47 120.31(14) . . ?
O1 C42 C43 119.72(14) . . ?
C47 C42 C43 119.96(14) . . ?
C44 C43 C42 116.73(15) . . ?
C44 C43 C48 122.73(14) . . ?
C42 C43 C48 120.53(14) . . ?
C43 C44 C45 124.33(15) . . ?
C43 C44 H44A 117.8 . . ?
C45 C44 H44A 117.8 . . ?
C46 C45 C44 116.84(15) . . ?
C46 C45 C52 123.12(15) . . ?
C44 C45 C52 120.02(14) . . ?
C47 C46 C45 120.81(15) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C46 C47 C42 121.23(15) . . ?
C46 C47 H47A 119.4 . . ?
C42 C47 H47A 119.4 . . ?
C50 C48 C43 112.15(13) . . ?
C50 C48 C51 107.17(14) . . ?
C43 C48 C51 109.34(14) . . ?
C50 C48 C49 107.47(14) . . ?
C43 C48 C49 110.92(14) . . ?
C51 C48 C49 109.71(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C52 C45 111.77(14) . . ?
C55 C52 C54 107.45(15) . . ?
C45 C52 C54 110.34(15) . . ?
C55 C52 C53 108.44(15) . . ?
C45 C52 C53 109.05(14) . . ?
C54 C52 C53 109.76(15) . . ?
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 . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2357052'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-19 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            'C94 H101 F10 Fe2 N9 O2'
_chemical_formula_weight         1690.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   34.122(3)
_cell_length_b                   14.8098(17)
_cell_length_c                   35.216(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.218(10)
_cell_angle_gamma                90
_cell_volume                     17514(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             7088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106954
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16294
_reflns_number_gt                8006
_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.
 
 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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0794P)²+86.6515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16294
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.18352(3) 0.72680(6) 0.20864(3) 0.0626(3) Uani 1 1 d . . . . .
Fe2 Fe 0.03509(3) 0.87385(5) 0.09117(2) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.13934(13) 0.7818(3) 0.17825(13) 0.0606(12) Uani 1 1 d . . . . .
O2 O -0.02096(12) 0.8534(2) 0.07669(10) 0.0446(10) Uani 1 1 d . . . . .
F1 F 0.13202(11) 0.9486(3) 0.21083(12) 0.0721(11) Uani 1 1 d . . . . .
F2 F 0.13163(13) 1.1010(2) 0.16903(13) 0.0863(13) Uani 1 1 d . . . . .
F3 F 0.13820(13) 1.0934(3) 0.09298(13) 0.0897(14) Uani 1 1 d . . . . .
F4 F 0.14705(12) 0.9298(3) 0.06000(12) 0.0783(12) Uani 1 1 d . . . . .
F5 F 0.14767(12) 0.7772(2) 0.10136(11) 0.0692(11) Uani 1 1 d . . . . .
F6 F -0.05108(13) 0.9527(3) 0.13137(11) 0.0783(12) Uani 1 1 d . . . . .
F7 F -0.09290(16) 0.8758(5) 0.17971(14) 0.144(3) Uani 1 1 d . . . . .
F8 F -0.1099(2) 0.6961(6) 0.17354(19) 0.193(4) Uani 1 1 d . . . . .
F9 F -0.0806(2) 0.5951(4) 0.1206(2) 0.190(4) Uani 1 1 d . . . . .
F10 F -0.03665(15) 0.6724(3) 0.07193(16) 0.1059(17) Uani 1 1 d . . . . .
N1 N 0.17150(18) 0.5917(3) 0.19936(16) 0.0639(15) Uani 1 1 d . . . . .
N2 N 0.16755(18) 0.7151(4) 0.26208(17) 0.0691(16) Uani 1 1 d . . . . .
N3 N 0.21558(18) 0.8408(4) 0.23039(19) 0.0758(18) Uani 1 1 d . . . . .
N4 N 0.21882(16) 0.7171(4) 0.16728(17) 0.0639(15) Uani 1 1 d . . . . .
N5 N 0.05708(14) 0.8567(3) 0.04115(12) 0.0433(12) Uani 1 1 d . . . . .
N6 N 0.03866(15) 1.0111(3) 0.08393(13) 0.0442(12) Uani 1 1 d . . . . .
N7 N 0.03969(15) 0.8999(3) 0.14922(13) 0.0444(12) Uani 1 1 d . . . . .
N8 N 0.05421(14) 0.7441(3) 0.10496(12) 0.0407(11) Uani 1 1 d . . . . .
N9 N 0.13926(17) 0.5726(3) 0.06673(16) 0.0578(14) Uani 1 1 d . . . . .
H9A H 0.135341 0.612971 0.084007 0.069 Uiso 1 1 calc R U . . .
C1 C 0.1756(2) 0.5416(4) 0.1668(2) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.1540(3) 0.4553(5) 0.1680(2) 0.083(2) Uani 1 1 d . . . . .
C3 C 0.1392(3) 0.4547(5) 0.2016(2) 0.083(2) Uani 1 1 d . . . . .
C4 C 0.1496(2) 0.5395(4) 0.2206(2) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.1387(2) 0.5644(5) 0.2553(2) 0.069(2) Uani 1 1 d . . . . .
H5A H 0.124193 0.520907 0.267052 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1466(2) 0.6451(5) 0.2747(2) 0.071(2) Uani 1 1 d . . . . .
C7 C 0.1345(2) 0.6678(6) 0.3103(2) 0.077(2) Uani 1 1 d . . . . .
C8 C 0.1485(3) 0.7523(6) 0.3195(2) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.1695(3) 0.7813(6) 0.2900(2) 0.079(2) Uani 1 1 d . . . . .
C10 C 0.1901(3) 0.8625(6) 0.2890(3) 0.091(3) Uani 1 1 d . . . . .
H10A H 0.189571 0.902407 0.309985 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2106(3) 0.8914(6) 0.2619(3) 0.084(2) Uani 1 1 d . . . . .
C12 C 0.2295(3) 0.9763(6) 0.2613(3) 0.100(3) Uani 1 1 d . . . . .
C13 C 0.2463(3) 0.9785(6) 0.2292(4) 0.100(3) Uani 1 1 d . . . . .
C14 C 0.2381(2) 0.8938(5) 0.2091(3) 0.080(2) Uani 1 1 d . . . . .
C15 C 0.2494(2) 0.8678(5) 0.1757(3) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.264854 0.910217 0.164565 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2413(2) 0.7888(5) 0.1562(3) 0.074(2) Uani 1 1 d . . . . .
C17 C 0.2534(3) 0.7688(6) 0.1206(3) 0.084(2) Uani 1 1 d . . . . .
C18 C 0.2381(3) 0.6884(6) 0.1097(3) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.2175(2) 0.6525(5) 0.1385(2) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.1972(2) 0.5703(5) 0.1389(2) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.1445(3) 0.3755(6) 0.1373(2) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.117685 0.350518 0.137758 0.111 Uiso 1 1 calc R U . . .
H21B H 0.145154 0.398330 0.111009 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1749(3) 0.3051(6) 0.1477(3) 0.110(3) Uani 1 1 d . . . . .
H22A H 0.171183 0.257759 0.127974 0.165 Uiso 1 1 calc R U . . .
H22B H 0.172313 0.278877 0.172723 0.165 Uiso 1 1 calc R U . . .
H22C H 0.201446 0.331716 0.149453 0.165 Uiso 1 1 calc R U . . .
C23 C 0.1133(3) 0.3808(5) 0.2160(2) 0.091(3) Uani 1 1 d . . . . .
H23A H 0.091877 0.409141 0.227583 0.109 Uiso 1 1 calc R U . . .
H23B H 0.100783 0.342459 0.194191 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1390(3) 0.3252(6) 0.2452(2) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.123234 0.275965 0.253459 0.139 Uiso 1 1 calc R U . . .
H24B H 0.149799 0.362822 0.267470 0.139 Uiso 1 1 calc R U . . .
H24C H 0.160866 0.299988 0.233939 0.139 Uiso 1 1 calc R U . . .
C25 C 0.1097(3) 0.6086(6) 0.3313(2) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.112561 0.628576 0.358512 0.105 Uiso 1 1 calc R U . . .
H25B H 0.119200 0.545454 0.331172 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0663(3) 0.6135(7) 0.3121(3) 0.112(3) Uani 1 1 d . . . . .
H26A H 0.050718 0.570973 0.324739 0.168 Uiso 1 1 calc R U . . .
H26B H 0.063840 0.597784 0.284787 0.168 Uiso 1 1 calc R U . . .
H26C H 0.056321 0.674924 0.314499 0.168 Uiso 1 1 calc R U . . .
C27 C 0.1420(3) 0.8073(7) 0.3544(2) 0.109(3) Uani 1 1 d . . . . .
H27A H 0.166506 0.841997 0.364272 0.131 Uiso 1 1 calc R U . . .
H27B H 0.137251 0.765577 0.375115 0.131 Uiso 1 1 calc R U . . .
C28 C 0.1070(3) 0.8727(6) 0.3454(2) 0.110(3) Uani 1 1 d . . . . .
H28A H 0.104992 0.908072 0.368550 0.165 Uiso 1 1 calc R U . . .
H28B H 0.082308 0.838593 0.337384 0.165 Uiso 1 1 calc R U . . .
H28C H 0.111187 0.913498 0.324615 0.165 Uiso 1 1 calc R U . . .
C29 C 0.2277(3) 1.0488(7) 0.2918(3) 0.132(4) Uani 1 1 d . . . . .
H29A H 0.251080 1.089168 0.293226 0.159 Uiso 1 1 calc R U . . .
H29B H 0.229217 1.019542 0.317293 0.159 Uiso 1 1 calc R U . . .
C30 C 0.1891(3) 1.1058(7) 0.2828(4) 0.152(5) Uani 1 1 d . . . . .
H30A H 0.190139 1.154338 0.301838 0.228 Uiso 1 1 calc R U . . .
H30B H 0.166039 1.067090 0.283887 0.228 Uiso 1 1 calc R U . . .
H30C H 0.186719 1.131957 0.256912 0.228 Uiso 1 1 calc R U . . .
C31 C 0.2677(3) 1.0563(6) 0.2141(4) 0.132(4) Uani 1 1 d . . . . .
H31A H 0.289668 1.032516 0.202033 0.158 Uiso 1 1 calc R U . . .
H31B H 0.279365 1.095736 0.235824 0.158 Uiso 1 1 calc R U . . .
C32 C 0.2393(3) 1.1122(6) 0.1841(5) 0.171(6) Uani 1 1 d . . . . .
H32A H 0.253834 1.163156 0.175546 0.257 Uiso 1 1 calc R U . . .
H32B H 0.217227 1.135011 0.195834 0.257 Uiso 1 1 calc R U . . .
H32C H 0.228708 1.074042 0.161921 0.257 Uiso 1 1 calc R U . . .
C33 C 0.2761(3) 0.8345(6) 0.0996(3) 0.103(3) Uani 1 1 d . . . . .
H33A H 0.289639 0.800944 0.081361 0.124 Uiso 1 1 calc R U . . .
H33B H 0.296691 0.865403 0.118495 0.124 Uiso 1 1 calc R U . . .
C34 C 0.2473(3) 0.9064(7) 0.0770(4) 0.155(5) Uani 1 1 d . . . . .
H34A H 0.262557 0.948206 0.063740 0.233 Uiso 1 1 calc R U . . .
H34B H 0.234092 0.940028 0.095130 0.233 Uiso 1 1 calc R U . . .
H34C H 0.227178 0.875813 0.057992 0.233 Uiso 1 1 calc R U . . .
C35 C 0.2385(3) 0.6550(7) 0.0639(4) 0.145(5) Uani 1 1 d . . . . .
H35A H 0.215414 0.615827 0.054035 0.175 Uiso 1 1 calc R U . . .
H35B H 0.238561 0.707337 0.046416 0.175 Uiso 1 1 calc R U . . .
C36 C 0.2740(3) 0.6075(8) 0.0681(3) 0.150(5) Uani 1 1 d . . . . .
H36A H 0.276480 0.579134 0.043508 0.225 Uiso 1 1 calc R U . . .
H36B H 0.274291 0.560717 0.087862 0.225 Uiso 1 1 calc R U . . .
H36C H 0.296348 0.648953 0.075976 0.225 Uiso 1 1 calc R U . . .
C37 C 0.2004(2) 0.5047(4) 0.1064(2) 0.0640(19) Uani 1 1 d . . . . .
H37A H 0.226732 0.513115 0.098884 0.077 Uiso 1 1 calc R U . . .
H37B H 0.199640 0.442539 0.116634 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1702(2) 0.5115(4) 0.0718(2) 0.0617(19) Uani 1 1 d . . . . .
C39 C 0.1655(2) 0.4621(5) 0.0377(2) 0.072(2) Uani 1 1 d . . . . .
C40 C 0.1316(2) 0.4938(4) 0.0124(2) 0.0606(18) Uani 1 1 d . . . . .
C41 C 0.1154(2) 0.5626(4) 0.03136(19) 0.0562(17) Uani 1 1 d . . . . .
C42 C 0.2023(6) 0.3924(6) 0.0270(4) 0.194(9) Uani 1 1 d . . . . .
H42A H 0.203860 0.392225 -0.000811 0.233 Uiso 1 1 calc R U . . .
H42B H 0.228797 0.406032 0.042562 0.233 Uiso 1 1 calc R U . . .
C43 C 0.1867(4) 0.3188(14) 0.0380(5) 0.234(10) Uani 1 1 d . . . . .
H43A H 0.203147 0.266909 0.033525 0.351 Uiso 1 1 calc R U . . .
H43B H 0.159775 0.311149 0.023159 0.351 Uiso 1 1 calc R U . . .
H43C H 0.185489 0.322906 0.065518 0.351 Uiso 1 1 calc R U . . .
C44 C 0.1168(3) 0.4619(5) -0.0275(2) 0.081(2) Uani 1 1 d . . . . .
H44A H 0.088831 0.481013 -0.035793 0.098 Uiso 1 1 calc R U . . .
H44B H 0.117786 0.395125 -0.028282 0.098 Uiso 1 1 calc R U . . .
C45 C 0.1432(4) 0.5021(6) -0.0557(3) 0.122(4) Uani 1 1 d . . . . .
H45A H 0.134384 0.477557 -0.081649 0.183 Uiso 1 1 calc R U . . .
H45B H 0.171131 0.485892 -0.046611 0.183 Uiso 1 1 calc R U . . .
H45C H 0.140527 0.568011 -0.056432 0.183 Uiso 1 1 calc R U . . .
C51 C 0.07234(18) 0.7789(4) 0.02649(16) 0.0432(14) Uani 1 1 d . . . . .
C52 C 0.08567(19) 0.8011(4) -0.00937(17) 0.0509(16) Uani 1 1 d . . . . .
C53 C 0.07451(19) 0.8885(4) -0.01803(16) 0.0495(16) Uani 1 1 d . . . . .
C54 C 0.05788(18) 0.9231(4) 0.01348(16) 0.0452(15) Uani 1 1 d . . . . .
C55 C 0.04683(18) 1.0123(4) 0.01648(16) 0.0461(15) Uani 1 1 d . . . . .
H55A H 0.044506 1.047879 -0.006245 0.055 Uiso 1 1 calc R U . . .
C56 C 0.03884(19) 1.0548(4) 0.04912(16) 0.0465(15) Uani 1 1 d . . . . .
C57 C 0.0328(2) 1.1504(4) 0.05309(17) 0.0513(16) Uani 1 1 d . . . . .
C58 C 0.0301(2) 1.1650(4) 0.09080(18) 0.0559(17) Uani 1 1 d . . . . .
C59 C 0.0334(2) 1.0785(4) 0.10980(17) 0.0511(16) Uani 1 1 d . . . . .
C60 C 0.0330(2) 1.0642(4) 0.14822(17) 0.0529(16) Uani 1 1 d . . . . .
H60A H 0.030614 1.116119 0.163485 0.063 Uiso 1 1 calc R U . . .
C61 C 0.03580(19) 0.9821(4) 0.16684(16) 0.0457(15) Uani 1 1 d . . . . .
C62 C 0.03498(19) 0.9687(4) 0.20753(16) 0.0488(15) Uani 1 1 d . . . . .
C63 C 0.03728(18) 0.8788(4) 0.21417(15) 0.0444(14) Uani 1 1 d . . . . .
C64 C 0.04102(17) 0.8361(4) 0.17787(15) 0.0417(14) Uani 1 1 d . . . . .
C65 C 0.04460(18) 0.7452(4) 0.17241(16) 0.0448(15) Uani 1 1 d . . . . .
H65A H 0.043575 0.707645 0.194092 0.054 Uiso 1 1 calc R U . . .
C66 C 0.04960(18) 0.7017(4) 0.13854(15) 0.0419(14) Uani 1 1 d . . . . .
C67 C 0.05049(19) 0.6059(4) 0.13419(16) 0.0485(16) Uani 1 1 d . . . . .
C68 C 0.05486(19) 0.5885(4) 0.09721(16) 0.0485(16) Uani 1 1 d . . . . .
C69 C 0.05920(19) 0.6755(4) 0.07891(16) 0.0454(15) Uani 1 1 d . . . . .
C70 C 0.06984(18) 0.6926(3) 0.04280(15) 0.0413(14) Uani 1 1 d . . . . .
C71 C 0.1135(2) 0.7508(5) -0.03027(18) 0.0617(19) Uani 1 1 d . . . . .
H71A H 0.113406 0.779042 -0.055775 0.074 Uiso 1 1 calc R U . . .
H71B H 0.104415 0.687589 -0.034526 0.074 Uiso 1 1 calc R U . . .
C72 C 0.1554(2) 0.7522(5) -0.0071(2) 0.084(2) Uani 1 1 d . . . . .
H72A H 0.173648 0.723341 -0.021920 0.126 Uiso 1 1 calc R U . . .
H72B H 0.155946 0.719406 0.017197 0.126 Uiso 1 1 calc R U . . .
H72C H 0.163715 0.814885 -0.001417 0.126 Uiso 1 1 calc R U . . .
C73 C 0.0799(2) 0.9445(4) -0.05244(18) 0.0634(19) Uani 1 1 d . . . . .
H73A H 0.057140 0.986548 -0.058909 0.076 Uiso 1 1 calc R U . . .
H73B H 0.079948 0.904252 -0.074880 0.076 Uiso 1 1 calc R U . . .
C74 C 0.1183(3) 0.9982(6) -0.0450(2) 0.095(3) Uani 1 1 d . . . . .
H74A H 0.120104 1.035658 -0.067591 0.143 Uiso 1 1 calc R U . . .
H74B H 0.141030 0.956604 -0.040294 0.143 Uiso 1 1 calc R U . . .
H74C H 0.118719 1.036914 -0.022407 0.143 Uiso 1 1 calc R U . . .
C75 C 0.0330(2) 1.2188(4) 0.02180(17) 0.0581(18) Uani 1 1 d . . . . .
H75A H 0.014835 1.269010 0.025388 0.070 Uiso 1 1 calc R U . . .
H75B H 0.022884 1.190457 -0.003505 0.070 Uiso 1 1 calc R U . . .
C76 C 0.0740(3) 1.2559(5) 0.0218(2) 0.090(3) Uani 1 1 d . . . . .
H76A H 0.073074 1.299090 0.000564 0.135 Uiso 1 1 calc R U . . .
H76B H 0.092129 1.206282 0.018387 0.135 Uiso 1 1 calc R U . . .
H76C H 0.083657 1.286336 0.046366 0.135 Uiso 1 1 calc R U . . .
C77 C 0.0238(3) 1.2533(4) 0.1102(2) 0.069(2) Uani 1 1 d . . . . .
H77A H 0.038532 1.252082 0.137075 0.083 Uiso 1 1 calc R U . . .
H77B H 0.034801 1.303058 0.096499 0.083 Uiso 1 1 calc R U . . .
C78 C -0.0190(3) 1.2708(5) 0.1104(2) 0.098(3) Uani 1 1 d . . . . .
H78A H -0.021847 1.328190 0.123529 0.147 Uiso 1 1 calc R U . . .
H78B H -0.029942 1.221800 0.124073 0.147 Uiso 1 1 calc R U . . .
H78C H -0.033519 1.274001 0.083815 0.147 Uiso 1 1 calc R U . . .
C79 C 0.0317(2) 1.0434(4) 0.23547(17) 0.0612(19) Uani 1 1 d . . . . .
H79A H 0.019363 1.020314 0.256946 0.073 Uiso 1 1 calc R U . . .
H79B H 0.014563 1.092086 0.222321 0.073 Uiso 1 1 calc R U . . .
C80 C 0.0727(3) 1.0805(6) 0.2512(3) 0.117(4) Uani 1 1 d . . . . .
H80A H 0.071156 1.120682 0.272976 0.176 Uiso 1 1 calc R U . . .
H80B H 0.082493 1.114455 0.230863 0.176 Uiso 1 1 calc R U . . .
H80C H 0.090895 1.030558 0.259804 0.176 Uiso 1 1 calc R U . . .
C81 C 0.0356(2) 0.8304(4) 0.25109(16) 0.0584(18) Uani 1 1 d . . . . .
H81A H 0.044988 0.871550 0.272981 0.070 Uiso 1 1 calc R U . . .
H81B H 0.053964 0.778097 0.253402 0.070 Uiso 1 1 calc R U . . .
C82 C -0.0055(2) 0.7977(4) 0.2537(2) 0.070(2) Uani 1 1 d . . . . .
H82A H -0.004873 0.765795 0.278145 0.105 Uiso 1 1 calc R U . . .
H82B H -0.014893 0.756671 0.232161 0.105 Uiso 1 1 calc R U . . .
H82C H -0.023611 0.849482 0.252402 0.105 Uiso 1 1 calc R U . . .
C83 C 0.0451(2) 0.5385(4) 0.16499(17) 0.0590(19) Uani 1 1 d . . . . .
H83A H 0.058344 0.562045 0.190338 0.071 Uiso 1 1 calc R U . . .
H83B H 0.058629 0.481558 0.160173 0.071 Uiso 1 1 calc R U . . .
C84 C 0.0022(3) 0.5177(4) 0.1670(2) 0.078(2) Uani 1 1 d . . . . .
H84A H 0.001100 0.469690 0.185997 0.117 Uiso 1 1 calc R U . . .
H84B H -0.011726 0.497762 0.141648 0.117 Uiso 1 1 calc R U . . .
H84C H -0.010758 0.572059 0.174799 0.117 Uiso 1 1 calc R U . . .
C85 C 0.0504(2) 0.4944(4) 0.07993(17) 0.0508(16) Uani 1 1 d . . . . .
H85A H 0.055495 0.449196 0.100928 0.061 Uiso 1 1 calc R U . . .
H85B H 0.070579 0.485612 0.063195 0.061 Uiso 1 1 calc R U . . .
C86 C 0.0090(2) 0.4794(4) 0.05630(19) 0.075(2) Uani 1 1 d . . . . .
H86A H 0.007858 0.419941 0.043920 0.112 Uiso 1 1 calc R U . . .
H86B H 0.003255 0.526324 0.036475 0.112 Uiso 1 1 calc R U . . .
H86C H -0.010814 0.482196 0.073309 0.112 Uiso 1 1 calc R U . . .
C87 C 0.0782(2) 0.6120(4) 0.01943(18) 0.066(2) Uani 1 1 d . . . . .
H87A H 0.055984 0.568696 0.019005 0.079 Uiso 1 1 calc R U . . .
H87B H 0.077392 0.632491 -0.007452 0.079 Uiso 1 1 calc R U . . .
C88 C 0.13947(18) 0.8574(4) 0.1573(2) 0.0557(17) Uani 1 1 d . . . . .
C89 C 0.1360(2) 0.9425(4) 0.1734(2) 0.0579(17) Uani 1 1 d . . . . .
C90 C 0.1354(2) 1.0203(4) 0.1523(2) 0.0653(19) Uani 1 1 d . . . . .
C91 C 0.1387(2) 1.0170(4) 0.1142(2) 0.067(2) Uani 1 1 d . . . . .
C92 C 0.1431(2) 0.9351(4) 0.0972(2) 0.0628(18) Uani 1 1 d . . . . .
C93 C 0.14351(19) 0.8578(4) 0.1185(2) 0.0554(17) Uani 1 1 d . . . . .
C94 C -0.0419(2) 0.8140(4) 0.10021(19) 0.0544(17) Uani 1 1 d . . . . .
C95 C -0.0574(2) 0.8651(5) 0.12886(19) 0.0607(18) Uani 1 1 d . . . . .
C96 C -0.0789(3) 0.8239(9) 0.1529(2) 0.099(3) Uani 1 1 d . . . . .
C97 C -0.0872(3) 0.7394(10) 0.1513(3) 0.116(4) Uani 1 1 d . . . . .
C98 C -0.0734(3) 0.6832(6) 0.1251(4) 0.109(4) Uani 1 1 d . . . . .
C99 C -0.0509(3) 0.7242(5) 0.0988(3) 0.080(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.873(4) . ?
Fe1 N4 2.053(6) . ?
Fe1 N1 2.057(5) . ?
Fe1 N2 2.057(6) . ?
Fe1 N3 2.082(6) . ?
Fe2 O2 1.914(4) . ?
Fe2 N5 2.049(4) . ?
Fe2 N6 2.055(4) . ?
Fe2 N7 2.059(4) . ?
Fe2 N8 2.060(4) . ?
O1 C88 1.339(7) . ?
O2 C94 1.323(7) . ?
F1 C89 1.354(7) . ?
F2 C90 1.349(7) . ?
F3 C91 1.355(7) . ?
F4 C92 1.343(8) . ?
F5 C93 1.356(6) . ?
F6 C95 1.314(8) . ?
F7 C96 1.367(11) . ?
F8 C97 1.357(10) . ?
F9 C98 1.332(10) . ?
F10 C99 1.371(10) . ?
N1 C4 1.383(8) . ?
N1 C1 1.393(8) . ?
N2 C6 1.376(9) . ?
N2 C9 1.382(9) . ?
N3 C11 1.376(10) . ?
N3 C14 1.405(10) . ?
N4 C19 1.388(8) . ?
N4 C16 1.404(9) . ?
N5 C54 1.388(7) . ?
N5 C51 1.401(7) . ?
N6 C59 1.384(7) . ?
N6 C56 1.387(7) . ?
N7 C64 1.377(7) . ?
N7 C61 1.384(7) . ?
N8 C66 1.373(6) . ?
N8 C69 1.399(7) . ?
N9 C41 1.370(8) . ?
N9 C38 1.377(8) . ?
N9 H9A 0.8800 . ?
C1 C20 1.396(9) . ?
C1 C2 1.477(10) . ?
C2 C3 1.367(10) . ?
C2 C21 1.595(11) . ?
C3 C4 1.438(9) . ?
C3 C23 1.550(11) . ?
C4 C5 1.390(9) . ?
C5 C6 1.379(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.429(10) . ?
C7 C8 1.357(11) . ?
C7 C25 1.501(11) . ?
C8 C9 1.431(11) . ?
C8 C27 1.525(10) . ?
C9 C10 1.396(11) . ?
C10 C11 1.347(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.416(12) . ?
C12 C13 1.356(13) . ?
C12 C29 1.527(12) . ?
C13 C14 1.445(11) . ?
C13 C31 1.509(13) . ?
C14 C15 1.354(11) . ?
C15 C16 1.361(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.420(11) . ?
C17 C18 1.331(11) . ?
C17 C33 1.513(11) . ?
C18 C19 1.435(10) . ?
C18 C35 1.688(15) . ?
C19 C20 1.403(9) . ?
C20 C37 1.520(9) . ?
C21 C22 1.470(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.476(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.517(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.550(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.568(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.387(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.452(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.393(9) . ?
C39 C40 1.409(10) . ?
C39 C42 1.718(17) . ?
C40 C41 1.387(8) . ?
C40 C44 1.484(9) . ?
C41 C87 1.460(9) . ?
C42 C43 1.30(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.570(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C70 1.410(7) . ?
C51 C52 1.454(8) . ?
C52 C53 1.369(8) . ?
C52 C71 1.499(8) . ?
C53 C54 1.428(8) . ?
C53 C73 1.506(8) . ?
C54 C55 1.383(7) . ?
C55 C56 1.380(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.441(8) . ?
C57 C58 1.364(8) . ?
C57 C75 1.498(8) . ?
C58 C59 1.441(8) . ?
C58 C77 1.507(8) . ?
C59 C60 1.372(8) . ?
C60 C61 1.376(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.452(8) . ?
C62 C63 1.351(8) . ?
C62 C79 1.498(8) . ?
C63 C64 1.452(7) . ?
C63 C81 1.494(7) . ?
C64 C65 1.369(7) . ?
C65 C66 1.393(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.427(7) . ?
C67 C68 1.362(7) . ?
C67 C83 1.509(8) . ?
C68 C69 1.461(7) . ?
C68 C85 1.516(7) . ?
C69 C70 1.406(7) . ?
C70 C87 1.506(8) . ?
C71 C72 1.516(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.516(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.505(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.487(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.512(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.503(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.512(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.525(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.394(8) . ?
C88 C93 1.399(9) . ?
C89 C90 1.369(9) . ?
C90 C91 1.365(10) . ?
C91 C92 1.372(9) . ?
C92 C93 1.368(9) . ?
C94 C99 1.362(9) . ?
C94 C95 1.435(9) . ?
C95 C96 1.361(10) . ?
C96 C97 1.282(14) . ?
C97 C98 1.387(15) . ?
C98 C99 1.438(13) . ?

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 N4 98.0(2) . . ?
O1 Fe1 N1 102.4(2) . . ?
N4 Fe1 N1 86.8(2) . . ?
O1 Fe1 N2 104.0(2) . . ?
N4 Fe1 N2 158.0(2) . . ?
N1 Fe1 N2 89.2(2) . . ?
O1 Fe1 N3 100.1(2) . . ?
N4 Fe1 N3 88.9(3) . . ?
N1 Fe1 N3 157.5(2) . . ?
N2 Fe1 N3 86.5(3) . . ?
O2 Fe2 N5 104.62(17) . . ?
O2 Fe2 N6 101.65(18) . . ?
N5 Fe2 N6 88.68(17) . . ?
O2 Fe2 N7 101.00(18) . . ?
N5 Fe2 N7 154.4(2) . . ?
N6 Fe2 N7 86.66(17) . . ?
O2 Fe2 N8 100.07(17) . . ?
N5 Fe2 N8 86.47(17) . . ?
N6 Fe2 N8 158.3(2) . . ?
N7 Fe2 N8 88.60(17) . . ?
C88 O1 Fe1 126.6(4) . . ?
C94 O2 Fe2 121.9(4) . . ?
C4 N1 C1 106.8(6) . . ?
C4 N1 Fe1 124.7(4) . . ?
C1 N1 Fe1 127.1(5) . . ?
C6 N2 C9 105.5(7) . . ?
C6 N2 Fe1 126.5(5) . . ?
C9 N2 Fe1 127.1(6) . . ?
C11 N3 C14 106.5(7) . . ?
C11 N3 Fe1 127.3(6) . . ?
C14 N3 Fe1 123.9(6) . . ?
C19 N4 C16 105.5(6) . . ?
C19 N4 Fe1 128.2(5) . . ?
C16 N4 Fe1 124.2(5) . . ?
C54 N5 C51 105.6(4) . . ?
C54 N5 Fe2 124.9(4) . . ?
C51 N5 Fe2 129.5(3) . . ?
C59 N6 C56 105.5(4) . . ?
C59 N6 Fe2 127.9(4) . . ?
C56 N6 Fe2 125.5(4) . . ?
C64 N7 C61 105.6(4) . . ?
C64 N7 Fe2 125.8(3) . . ?
C61 N7 Fe2 127.9(4) . . ?
C66 N8 C69 106.2(4) . . ?
C66 N8 Fe2 123.4(3) . . ?
C69 N8 Fe2 126.4(3) . . ?
C41 N9 C38 111.5(5) . . ?
C41 N9 H9A 124.3 . . ?
C38 N9 H9A 124.3 . . ?
N1 C1 C20 124.0(6) . . ?
N1 C1 C2 108.4(6) . . ?
C20 C1 C2 127.6(7) . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 C21 121.2(7) . . ?
C1 C2 C21 131.7(7) . . ?
C2 C3 C4 107.4(6) . . ?
C2 C3 C23 127.6(7) . . ?
C4 C3 C23 124.8(7) . . ?
N1 C4 C5 125.7(6) . . ?
N1 C4 C3 110.4(6) . . ?
C5 C4 C3 124.0(7) . . ?
C6 C5 C4 127.2(7) . . ?
C6 C5 H5A 116.4 . . ?
C4 C5 H5A 116.4 . . ?
N2 C6 C5 124.2(7) . . ?
N2 C6 C7 110.7(7) . . ?
C5 C6 C7 125.2(8) . . ?
C8 C7 C6 106.4(8) . . ?
C8 C7 C25 128.6(8) . . ?
C6 C7 C25 124.9(8) . . ?
C7 C8 C9 107.7(7) . . ?
C7 C8 C27 126.2(9) . . ?
C9 C8 C27 126.1(9) . . ?
N2 C9 C10 123.6(8) . . ?
N2 C9 C8 109.7(8) . . ?
C10 C9 C8 126.7(8) . . ?
C11 C10 C9 128.2(8) . . ?
C11 C10 H10A 115.9 . . ?
C9 C10 H10A 115.9 . . ?
C10 C11 N3 123.4(8) . . ?
C10 C11 C12 126.1(9) . . ?
N3 C11 C12 110.4(9) . . ?
C13 C12 C11 107.2(9) . . ?
C13 C12 C29 130.2(10) . . ?
C11 C12 C29 122.6(11) . . ?
C12 C13 C14 108.3(9) . . ?
C12 C13 C31 128.0(9) . . ?
C14 C13 C31 123.6(11) . . ?
C15 C14 N3 124.8(7) . . ?
C15 C14 C13 127.7(9) . . ?
N3 C14 C13 107.5(9) . . ?
C14 C15 C16 128.2(8) . . ?
C14 C15 H15A 115.9 . . ?
C16 C15 H15A 115.9 . . ?
C15 C16 N4 125.6(8) . . ?
C15 C16 C17 124.1(8) . . ?
N4 C16 C17 110.3(7) . . ?
C18 C17 C16 106.3(7) . . ?
C18 C17 C33 130.0(9) . . ?
C16 C17 C33 123.5(8) . . ?
C17 C18 C19 110.1(8) . . ?
C17 C18 C35 118.0(8) . . ?
C19 C18 C35 130.9(8) . . ?
N4 C19 C20 122.9(7) . . ?
N4 C19 C18 107.7(7) . . ?
C20 C19 C18 129.3(7) . . ?
C1 C20 C19 126.5(7) . . ?
C1 C20 C37 116.9(6) . . ?
C19 C20 C37 116.5(6) . . ?
C22 C21 C2 107.9(8) . . ?
C22 C21 H21A 110.1 . . ?
C2 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C2 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 108.6(8) . . ?
C24 C23 H23A 110.0 . . ?
C3 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 110.0(7) . . ?
C7 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C7 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.1(7) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
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 . . ?
C12 C29 C30 112.1(8) . . ?
C12 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C12 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.6(8) . . ?
C13 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C13 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 110.9(7) . . ?
C17 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
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 . . ?
C36 C35 C18 101.6(10) . . ?
C36 C35 H35A 111.4 . . ?
C18 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C18 C35 H35B 111.4 . . ?
H35A C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 116.8(6) . . ?
C38 C37 H37A 108.1 . . ?
C20 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C20 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
N9 C38 C39 105.4(7) . . ?
N9 C38 C37 124.6(6) . . ?
C39 C38 C37 129.9(6) . . ?
C38 C39 C40 109.0(6) . . ?
C38 C39 C42 122.0(8) . . ?
C40 C39 C42 127.7(8) . . ?
C41 C40 C39 107.1(6) . . ?
C41 C40 C44 126.3(7) . . ?
C39 C40 C44 126.6(6) . . ?
N9 C41 C40 107.0(6) . . ?
N9 C41 C87 123.6(5) . . ?
C40 C41 C87 129.1(7) . . ?
C43 C42 C39 94.9(15) . . ?
C43 C42 H42A 112.8 . . ?
C39 C42 H42A 112.8 . . ?
C43 C42 H42B 112.8 . . ?
C39 C42 H42B 112.8 . . ?
H42A C42 H42B 110.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 110.0(7) . . ?
C40 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C40 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C51 C70 122.9(5) . . ?
N5 C51 C52 109.1(5) . . ?
C70 C51 C52 127.6(5) . . ?
C53 C52 C51 106.9(5) . . ?
C53 C52 C71 122.4(5) . . ?
C51 C52 C71 129.6(5) . . ?
C52 C53 C54 107.4(5) . . ?
C52 C53 C73 129.1(6) . . ?
C54 C53 C73 123.4(5) . . ?
C55 C54 N5 125.7(5) . . ?
C55 C54 C53 123.6(5) . . ?
N5 C54 C53 110.6(5) . . ?
C56 C55 C54 126.6(5) . . ?
C56 C55 H55A 116.7 . . ?
C54 C55 H55A 116.7 . . ?
C55 C56 N6 123.8(5) . . ?
C55 C56 C57 125.6(5) . . ?
N6 C56 C57 110.4(5) . . ?
C58 C57 C56 106.6(5) . . ?
C58 C57 C75 128.2(5) . . ?
C56 C57 C75 125.0(5) . . ?
C57 C58 C59 107.3(5) . . ?
C57 C58 C77 128.1(5) . . ?
C59 C58 C77 124.5(6) . . ?
C60 C59 N6 124.3(5) . . ?
C60 C59 C58 125.5(5) . . ?
N6 C59 C58 110.1(5) . . ?
C59 C60 C61 126.4(5) . . ?
C59 C60 H60A 116.8 . . ?
C61 C60 H60A 116.8 . . ?
C60 C61 N7 124.6(5) . . ?
C60 C61 C62 125.4(5) . . ?
N7 C61 C62 110.0(5) . . ?
C63 C62 C61 107.2(5) . . ?
C63 C62 C79 128.5(5) . . ?
C61 C62 C79 124.3(5) . . ?
C62 C63 C64 106.7(5) . . ?
C62 C63 C81 127.8(5) . . ?
C64 C63 C81 125.5(5) . . ?
C65 C64 N7 124.3(5) . . ?
C65 C64 C63 125.2(5) . . ?
N7 C64 C63 110.5(5) . . ?
C64 C65 C66 127.1(5) . . ?
C64 C65 H65A 116.5 . . ?
C66 C65 H65A 116.5 . . ?
N8 C66 C65 125.2(5) . . ?
N8 C66 C67 110.8(5) . . ?
C65 C66 C67 124.0(5) . . ?
C68 C67 C66 107.4(5) . . ?
C68 C67 C83 127.6(5) . . ?
C66 C67 C83 124.9(5) . . ?
C67 C68 C69 106.9(5) . . ?
C67 C68 C85 122.5(5) . . ?
C69 C68 C85 130.1(5) . . ?
N8 C69 C70 122.9(5) . . ?
N8 C69 C68 108.5(4) . . ?
C70 C69 C68 128.4(5) . . ?
C69 C70 C51 125.1(5) . . ?
C69 C70 C87 117.1(5) . . ?
C51 C70 C87 117.7(5) . . ?
C52 C71 C72 110.3(6) . . ?
C52 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C52 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 112.0(6) . . ?
C53 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C53 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 111.9(6) . . ?
C57 C75 H75A 109.2 . . ?
C76 C75 H75A 109.2 . . ?
C57 C75 H75B 109.2 . . ?
C76 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C58 111.9(6) . . ?
C78 C77 H77A 109.2 . . ?
C58 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C58 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 109.7(6) . . ?
C62 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
C62 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 112.8(6) . . ?
C63 C81 H81A 109.0 . . ?
C82 C81 H81A 109.0 . . ?
C63 C81 H81B 109.0 . . ?
C82 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 114.3(6) . . ?
C67 C83 H83A 108.7 . . ?
C84 C83 H83A 108.7 . . ?
C67 C83 H83B 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 111.7(5) . . ?
C68 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
C68 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C41 C87 C70 118.6(6) . . ?
C41 C87 H87A 107.7 . . ?
C70 C87 H87A 107.7 . . ?
C41 C87 H87B 107.7 . . ?
C70 C87 H87B 107.7 . . ?
H87A C87 H87B 107.1 . . ?
O1 C88 C89 121.6(7) . . ?
O1 C88 C93 123.5(6) . . ?
C89 C88 C93 114.9(6) . . ?
F1 C89 C90 118.6(6) . . ?
F1 C89 C88 119.0(6) . . ?
C90 C89 C88 122.4(7) . . ?
F2 C90 C91 119.4(7) . . ?
F2 C90 C89 120.1(7) . . ?
C91 C90 C89 120.5(6) . . ?
F3 C91 C90 121.1(6) . . ?
F3 C91 C92 119.3(7) . . ?
C90 C91 C92 119.6(7) . . ?
F4 C92 C93 119.5(6) . . ?
F4 C92 C91 121.0(6) . . ?
C93 C92 C91 119.5(7) . . ?
F5 C93 C92 119.0(6) . . ?
F5 C93 C88 117.9(6) . . ?
C92 C93 C88 123.1(6) . . ?
O2 C94 C99 123.3(7) . . ?
O2 C94 C95 121.0(5) . . ?
C99 C94 C95 115.7(7) . . ?
F6 C95 C96 120.1(8) . . ?
F6 C95 C94 119.4(5) . . ?
C96 C95 C94 120.5(8) . . ?
C97 C96 C95 123.3(11) . . ?
C97 C96 F7 118.6(10) . . ?
C95 C96 F7 118.0(10) . . ?
C96 C97 F8 125.4(14) . . ?
C96 C97 C98 121.1(10) . . ?
F8 C97 C98 113.4(12) . . ?
F9 C98 C97 126.0(12) . . ?
F9 C98 C99 116.6(12) . . ?
C97 C98 C99 117.3(8) . . ?
C94 C99 F10 117.9(8) . . ?
C94 C99 C98 122.0(9) . . ?
F10 C99 C98 120.1(8) . . ?

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
N4 Fe1 O1 C88 -53.4(5) . . . . ?
N1 Fe1 O1 C88 -141.9(5) . . . . ?
N2 Fe1 O1 C88 125.8(5) . . . . ?
N3 Fe1 O1 C88 36.9(6) . . . . ?
C4 N1 C1 C20 -177.6(7) . . . . ?
Fe1 N1 C1 C20 15.5(11) . . . . ?
C4 N1 C1 C2 1.6(8) . . . . ?
Fe1 N1 C1 C2 -165.3(5) . . . . ?
N1 C1 C2 C3 -2.4(10) . . . . ?
C20 C1 C2 C3 176.8(8) . . . . ?
N1 C1 C2 C21 173.2(8) . . . . ?
C20 C1 C2 C21 -7.6(15) . . . . ?
C1 C2 C3 C4 2.2(10) . . . . ?
C21 C2 C3 C4 -174.0(7) . . . . ?
C1 C2 C3 C23 178.1(8) . . . . ?
C21 C2 C3 C23 1.8(14) . . . . ?
C1 N1 C4 C5 -179.9(7) . . . . ?
Fe1 N1 C4 C5 -12.7(11) . . . . ?
C1 N1 C4 C3 -0.2(9) . . . . ?
Fe1 N1 C4 C3 167.1(5) . . . . ?
C2 C3 C4 N1 -1.3(10) . . . . ?
C23 C3 C4 N1 -177.3(8) . . . . ?
C2 C3 C4 C5 178.4(8) . . . . ?
C23 C3 C4 C5 2.4(13) . . . . ?
N1 C4 C5 C6 1.6(13) . . . . ?
C3 C4 C5 C6 -178.1(8) . . . . ?
C9 N2 C6 C5 -178.6(7) . . . . ?
Fe1 N2 C6 C5 11.2(10) . . . . ?
C9 N2 C6 C7 1.2(8) . . . . ?
Fe1 N2 C6 C7 -169.0(5) . . . . ?
C4 C5 C6 N2 -0.7(13) . . . . ?
C4 C5 C6 C7 179.5(7) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
N2 C6 C7 C25 177.4(7) . . . . ?
C5 C6 C7 C25 -2.8(12) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C25 C7 C8 C9 -178.3(7) . . . . ?
C6 C7 C8 C27 177.9(7) . . . . ?
C25 C7 C8 C27 0.1(14) . . . . ?
C6 N2 C9 C10 176.8(7) . . . . ?
Fe1 N2 C9 C10 -13.1(11) . . . . ?
C6 N2 C9 C8 -1.6(8) . . . . ?
Fe1 N2 C9 C8 168.5(5) . . . . ?
C7 C8 C9 N2 1.4(9) . . . . ?
C27 C8 C9 N2 -177.1(7) . . . . ?
C7 C8 C9 C10 -177.0(8) . . . . ?
C27 C8 C9 C10 4.6(13) . . . . ?
N2 C9 C10 C11 0.9(14) . . . . ?
C8 C9 C10 C11 179.0(9) . . . . ?
C9 C10 C11 N3 -2.5(15) . . . . ?
C9 C10 C11 C12 176.9(8) . . . . ?
C14 N3 C11 C10 179.5(8) . . . . ?
Fe1 N3 C11 C10 16.1(12) . . . . ?
C14 N3 C11 C12 0.0(9) . . . . ?
Fe1 N3 C11 C12 -163.4(5) . . . . ?
C10 C11 C12 C13 -179.4(9) . . . . ?
N3 C11 C12 C13 0.1(10) . . . . ?
C10 C11 C12 C29 -1.9(14) . . . . ?
N3 C11 C12 C29 177.6(7) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C29 C12 C13 C14 -177.4(8) . . . . ?
C11 C12 C13 C31 175.8(9) . . . . ?
C29 C12 C13 C31 -1.5(17) . . . . ?
C11 N3 C14 C15 -179.9(8) . . . . ?
Fe1 N3 C14 C15 -15.8(11) . . . . ?
C11 N3 C14 C13 -0.1(8) . . . . ?
Fe1 N3 C14 C13 164.0(5) . . . . ?
C12 C13 C14 C15 179.9(8) . . . . ?
C31 C13 C14 C15 3.8(14) . . . . ?
C12 C13 C14 N3 0.2(10) . . . . ?
C31 C13 C14 N3 -176.0(8) . . . . ?
N3 C14 C15 C16 0.8(14) . . . . ?
C13 C14 C15 C16 -178.9(8) . . . . ?
C14 C15 C16 N4 0.5(13) . . . . ?
C14 C15 C16 C17 177.9(8) . . . . ?
C19 N4 C16 C15 178.3(7) . . . . ?
Fe1 N4 C16 C15 13.6(10) . . . . ?
C19 N4 C16 C17 0.6(8) . . . . ?
Fe1 N4 C16 C17 -164.1(5) . . . . ?
C15 C16 C17 C18 -176.3(8) . . . . ?
N4 C16 C17 C18 1.4(10) . . . . ?
C15 C16 C17 C33 -1.4(13) . . . . ?
N4 C16 C17 C33 176.3(7) . . . . ?
C16 C17 C18 C19 -2.9(10) . . . . ?
C33 C17 C18 C19 -177.3(8) . . . . ?
C16 C17 C18 C35 167.0(7) . . . . ?
C33 C17 C18 C35 -7.4(15) . . . . ?
C16 N4 C19 C20 -179.4(7) . . . . ?
Fe1 N4 C19 C20 -15.6(11) . . . . ?
C16 N4 C19 C18 -2.2(8) . . . . ?
Fe1 N4 C19 C18 161.6(5) . . . . ?
C17 C18 C19 N4 3.3(10) . . . . ?
C35 C18 C19 N4 -164.8(9) . . . . ?
C17 C18 C19 C20 -179.8(8) . . . . ?
C35 C18 C19 C20 12.1(16) . . . . ?
N1 C1 C20 C19 -0.8(13) . . . . ?
C2 C1 C20 C19 -179.9(8) . . . . ?
N1 C1 C20 C37 176.8(7) . . . . ?
C2 C1 C20 C37 -2.3(12) . . . . ?
N4 C19 C20 C1 0.7(13) . . . . ?
C18 C19 C20 C1 -175.8(8) . . . . ?
N4 C19 C20 C37 -176.8(6) . . . . ?
C18 C19 C20 C37 6.6(12) . . . . ?
C3 C2 C21 C22 -88.1(10) . . . . ?
C1 C2 C21 C22 96.8(11) . . . . ?
C2 C3 C23 C24 101.2(11) . . . . ?
C4 C3 C23 C24 -83.7(10) . . . . ?
C8 C7 C25 C26 99.6(10) . . . . ?
C6 C7 C25 C26 -77.7(10) . . . . ?
C7 C8 C27 C28 -95.7(11) . . . . ?
C9 C8 C27 C28 82.4(12) . . . . ?
C13 C12 C29 C30 93.5(13) . . . . ?
C11 C12 C29 C30 -83.4(13) . . . . ?
C12 C13 C31 C32 -93.9(14) . . . . ?
C14 C13 C31 C32 81.4(12) . . . . ?
C18 C17 C33 C34 94.2(13) . . . . ?
C16 C17 C33 C34 -79.4(12) . . . . ?
C17 C18 C35 C36 92.4(11) . . . . ?
C19 C18 C35 C36 -100.3(11) . . . . ?
C1 C20 C37 C38 91.7(8) . . . . ?
C19 C20 C37 C38 -90.5(8) . . . . ?
C41 N9 C38 C39 1.0(7) . . . . ?
C41 N9 C38 C37 -179.5(6) . . . . ?
C20 C37 C38 N9 -0.1(10) . . . . ?
C20 C37 C38 C39 179.3(7) . . . . ?
N9 C38 C39 C40 -0.4(8) . . . . ?
C37 C38 C39 C40 -179.9(7) . . . . ?
N9 C38 C39 C42 167.5(8) . . . . ?
C37 C38 C39 C42 -12.0(13) . . . . ?
C38 C39 C40 C41 -0.2(8) . . . . ?
C42 C39 C40 C41 -167.2(8) . . . . ?
C38 C39 C40 C44 177.7(7) . . . . ?
C42 C39 C40 C44 10.7(13) . . . . ?
C38 N9 C41 C40 -1.1(7) . . . . ?
C38 N9 C41 C87 173.8(6) . . . . ?
C39 C40 C41 N9 0.8(7) . . . . ?
C44 C40 C41 N9 -177.1(6) . . . . ?
C39 C40 C41 C87 -173.7(7) . . . . ?
C44 C40 C41 C87 8.3(11) . . . . ?
C38 C39 C42 C43 98.7(14) . . . . ?
C40 C39 C42 C43 -95.8(14) . . . . ?
C41 C40 C44 C45 101.1(9) . . . . ?
C39 C40 C44 C45 -76.4(9) . . . . ?
C54 N5 C51 C70 -168.3(6) . . . . ?
Fe2 N5 C51 C70 9.0(9) . . . . ?
C54 N5 C51 C52 4.8(7) . . . . ?
Fe2 N5 C51 C52 -177.9(4) . . . . ?
N5 C51 C52 C53 -6.4(7) . . . . ?
C70 C51 C52 C53 166.3(6) . . . . ?
N5 C51 C52 C71 161.5(6) . . . . ?
C70 C51 C52 C71 -25.8(11) . . . . ?
C51 C52 C53 C54 5.2(7) . . . . ?
C71 C52 C53 C54 -163.7(6) . . . . ?
C51 C52 C53 C73 -178.2(6) . . . . ?
C71 C52 C53 C73 12.9(11) . . . . ?
C51 N5 C54 C55 -177.5(6) . . . . ?
Fe2 N5 C54 C55 5.1(9) . . . . ?
C51 N5 C54 C53 -1.6(7) . . . . ?
Fe2 N5 C54 C53 -179.0(4) . . . . ?
C52 C53 C54 C55 173.6(6) . . . . ?
C73 C53 C54 C55 -3.2(10) . . . . ?
C52 C53 C54 N5 -2.4(7) . . . . ?
C73 C53 C54 N5 -179.2(6) . . . . ?
N5 C54 C55 C56 10.4(11) . . . . ?
C53 C54 C55 C56 -164.9(6) . . . . ?
C54 C55 C56 N6 -3.8(10) . . . . ?
C54 C55 C56 C57 170.9(6) . . . . ?
C59 N6 C56 C55 174.2(6) . . . . ?
Fe2 N6 C56 C55 -17.3(9) . . . . ?
C59 N6 C56 C57 -1.3(7) . . . . ?
Fe2 N6 C56 C57 167.3(4) . . . . ?
C55 C56 C57 C58 -173.5(6) . . . . ?
N6 C56 C57 C58 1.8(8) . . . . ?
C55 C56 C57 C75 1.9(11) . . . . ?
N6 C56 C57 C75 177.2(6) . . . . ?
C56 C57 C58 C59 -1.5(8) . . . . ?
C75 C57 C58 C59 -176.8(7) . . . . ?
C56 C57 C58 C77 179.8(7) . . . . ?
C75 C57 C58 C77 4.6(13) . . . . ?
C56 N6 C59 C60 -177.4(6) . . . . ?
Fe2 N6 C59 C60 14.4(10) . . . . ?
C56 N6 C59 C58 0.3(7) . . . . ?
Fe2 N6 C59 C58 -167.9(4) . . . . ?
C57 C58 C59 C60 178.5(7) . . . . ?
C77 C58 C59 C60 -2.8(12) . . . . ?
C57 C58 C59 N6 0.8(8) . . . . ?
C77 C58 C59 N6 179.5(7) . . . . ?
N6 C59 C60 C61 -3.3(11) . . . . ?
C58 C59 C60 C61 179.4(7) . . . . ?
C59 C60 C61 N7 0.4(11) . . . . ?
C59 C60 C61 C62 -179.4(7) . . . . ?
C64 N7 C61 C60 -179.4(6) . . . . ?
Fe2 N7 C61 C60 -8.8(9) . . . . ?
C64 N7 C61 C62 0.4(7) . . . . ?
Fe2 N7 C61 C62 171.1(4) . . . . ?
C60 C61 C62 C63 178.2(6) . . . . ?
N7 C61 C62 C63 -1.6(7) . . . . ?
C60 C61 C62 C79 -1.2(11) . . . . ?
N7 C61 C62 C79 179.0(6) . . . . ?
C61 C62 C63 C64 2.0(7) . . . . ?
C79 C62 C63 C64 -178.6(6) . . . . ?
C61 C62 C63 C81 -176.9(6) . . . . ?
C79 C62 C63 C81 2.5(12) . . . . ?
C61 N7 C64 C65 179.7(6) . . . . ?
Fe2 N7 C64 C65 8.8(9) . . . . ?
C61 N7 C64 C63 0.9(6) . . . . ?
Fe2 N7 C64 C63 -170.0(4) . . . . ?
C62 C63 C64 C65 179.3(6) . . . . ?
C81 C63 C64 C65 -1.8(10) . . . . ?
C62 C63 C64 N7 -1.9(7) . . . . ?
C81 C63 C64 N7 177.1(6) . . . . ?
N7 C64 C65 C66 3.7(10) . . . . ?
C63 C64 C65 C66 -177.7(6) . . . . ?
C69 N8 C66 C65 178.6(6) . . . . ?
Fe2 N8 C66 C65 -22.9(8) . . . . ?
C69 N8 C66 C67 -1.5(7) . . . . ?
Fe2 N8 C66 C67 157.0(4) . . . . ?
C64 C65 C66 N8 4.2(10) . . . . ?
C64 C65 C66 C67 -175.7(6) . . . . ?
N8 C66 C67 C68 -1.3(8) . . . . ?
C65 C66 C67 C68 178.6(6) . . . . ?
N8 C66 C67 C83 -178.1(6) . . . . ?
C65 C66 C67 C83 1.7(10) . . . . ?
C66 C67 C68 C69 3.4(8) . . . . ?
C83 C67 C68 C69 -179.8(6) . . . . ?
C66 C67 C68 C85 -170.0(6) . . . . ?
C83 C67 C68 C85 6.8(11) . . . . ?
C66 N8 C69 C70 -171.7(6) . . . . ?
Fe2 N8 C69 C70 30.6(8) . . . . ?
C66 N8 C69 C68 3.6(7) . . . . ?
Fe2 N8 C69 C68 -154.1(4) . . . . ?
C67 C68 C69 N8 -4.5(7) . . . . ?
C85 C68 C69 N8 168.2(6) . . . . ?
C67 C68 C69 C70 170.5(6) . . . . ?
C85 C68 C69 C70 -16.8(11) . . . . ?
N8 C69 C70 C51 -7.6(10) . . . . ?
C68 C69 C70 C51 178.1(6) . . . . ?
N8 C69 C70 C87 174.0(6) . . . . ?
C68 C69 C70 C87 -0.3(10) . . . . ?
N5 C51 C70 C69 -12.7(10) . . . . ?
C52 C51 C70 C69 175.5(6) . . . . ?
N5 C51 C70 C87 165.6(6) . . . . ?
C52 C51 C70 C87 -6.1(10) . . . . ?
C53 C52 C71 C72 98.7(8) . . . . ?
C51 C52 C71 C72 -67.5(9) . . . . ?
C52 C53 C73 C74 -91.8(9) . . . . ?
C54 C53 C73 C74 84.3(8) . . . . ?
C58 C57 C75 C76 84.9(9) . . . . ?
C56 C57 C75 C76 -89.6(8) . . . . ?
C57 C58 C77 C78 93.0(9) . . . . ?
C59 C58 C77 C78 -85.4(9) . . . . ?
C63 C62 C79 C80 94.9(9) . . . . ?
C61 C62 C79 C80 -85.8(8) . . . . ?
C62 C63 C81 C82 95.1(8) . . . . ?
C64 C63 C81 C82 -83.7(8) . . . . ?
C68 C67 C83 C84 -92.2(8) . . . . ?
C66 C67 C83 C84 84.0(8) . . . . ?
C67 C68 C85 C86 97.5(7) . . . . ?
C69 C68 C85 C86 -74.2(9) . . . . ?
N9 C41 C87 C70 14.4(9) . . . . ?
C40 C41 C87 C70 -171.9(6) . . . . ?
C69 C70 C87 C41 -73.8(8) . . . . ?
C51 C70 C87 C41 107.7(7) . . . . ?
Fe1 O1 C88 C89 -87.2(7) . . . . ?
Fe1 O1 C88 C93 91.9(7) . . . . ?
O1 C88 C89 F1 -0.8(9) . . . . ?
C93 C88 C89 F1 -180.0(6) . . . . ?
O1 C88 C89 C90 -178.9(6) . . . . ?
C93 C88 C89 C90 1.9(10) . . . . ?
F1 C89 C90 F2 1.2(10) . . . . ?
C88 C89 C90 F2 179.3(6) . . . . ?
F1 C89 C90 C91 -178.8(6) . . . . ?
C88 C89 C90 C91 -0.7(11) . . . . ?
F2 C90 C91 F3 0.1(11) . . . . ?
C89 C90 C91 F3 -179.9(6) . . . . ?
F2 C90 C91 C92 179.0(6) . . . . ?
C89 C90 C91 C92 -1.0(11) . . . . ?
F3 C91 C92 F4 0.1(10) . . . . ?
C90 C91 C92 F4 -178.9(6) . . . . ?
F3 C91 C92 C93 -179.9(6) . . . . ?
C90 C91 C92 C93 1.2(11) . . . . ?
F4 C92 C93 F5 -0.4(10) . . . . ?
C91 C92 C93 F5 179.6(6) . . . . ?
F4 C92 C93 C88 -179.8(6) . . . . ?
C91 C92 C93 C88 0.1(11) . . . . ?
O1 C88 C93 F5 -0.3(10) . . . . ?
C89 C88 C93 F5 178.9(5) . . . . ?
O1 C88 C93 C92 179.2(6) . . . . ?
C89 C88 C93 C92 -1.7(10) . . . . ?
Fe2 O2 C94 C99 -96.5(7) . . . . ?
Fe2 O2 C94 C95 84.6(6) . . . . ?
O2 C94 C95 F6 1.0(10) . . . . ?
C99 C94 C95 F6 -178.0(6) . . . . ?
O2 C94 C95 C96 -180.0(6) . . . . ?
C99 C94 C95 C96 1.0(10) . . . . ?
F6 C95 C96 C97 177.8(9) . . . . ?
C94 C95 C96 C97 -1.2(14) . . . . ?
F6 C95 C96 F7 -1.0(11) . . . . ?
C94 C95 C96 F7 179.9(6) . . . . ?
C95 C96 C97 F8 -177.1(8) . . . . ?
F7 C96 C97 F8 1.7(16) . . . . ?
C95 C96 C97 C98 2.1(17) . . . . ?
F7 C96 C97 C98 -179.1(9) . . . . ?
C96 C97 C98 F9 -179.1(9) . . . . ?
F8 C97 C98 F9 0.2(16) . . . . ?
C96 C97 C98 C99 -2.6(16) . . . . ?
F8 C97 C98 C99 176.7(7) . . . . ?
O2 C94 C99 F10 1.2(10) . . . . ?
C95 C94 C99 F10 -179.8(6) . . . . ?
O2 C94 C99 C98 179.3(7) . . . . ?
C95 C94 C99 C98 -1.7(11) . . . . ?
F9 C98 C99 C94 179.3(7) . . . . ?
C97 C98 C99 C94 2.5(14) . . . . ?
F9 C98 C99 F10 -2.6(12) . . . . ?
C97 C98 C99 F10 -179.4(8) . . . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.070




