# Electronic Supplementary Material (ESI) 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. 
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data_4Mes_Et2O
_database_code_depnum_ccdc_archive 'CCDC 2334282'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLD
_nottingham_internal_coll_number 19172
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'fine \w scans'
_nottingham_internal_coll_frame_time 0.2
_nottingham_internal_coll_frame_width 0.01
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   09/05/2022
_nottingham_internal_coll_location DLS
_nottingham_internal_coll_instrument i19-EH1
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/05/2022
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 11/05/2022
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date ?
_nottingham_internal_refinement_user ?
_nottingham_internal_self_archive_date 20/07/2022
_nottingham_internal_self_validation_date 19/07/2022
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 Fe O5, C4 H10 O'
_chemical_formula_sum            'C57 H60 Fe O6'
_chemical_formula_weight         896.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.19110(10)
_cell_length_b                   12.24350(10)
_cell_length_c                   32.9680(2)
_cell_angle_alpha                93.1460(10)
_cell_angle_beta                 92.4990(10)
_cell_angle_gamma                98.6370(10)
_cell_volume                     4851.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.22982693586545
_cell_measurement_theta_min      0.6003119501041706
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9950431494183916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.1.018: AIMLESS, version 0.7.7 : 23/04/21
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            82643
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         1.634
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23028
_reflns_number_total             29130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         29130
_refine_ls_number_restraints     1016
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.7199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1754
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Secondary CH2 refined with riding coordinates:
 C107(H10J,H10K), C109(H10O,H10P), C111(H11D,H11E), C113(H11I,H11J)
2.b Me refined with riding coordinates:
 C93(H93A,H93B,H93C), C101(H10A,H10B,H10C), C112(H11F,H11G,H11H), C114(H11K,
 H11L,H11M)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C20(H20), C22(H22), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46), C66(H66), C58(H58),
  C59(H59), C60(H60), C64(H64), C73(H73), C75(H75), C82(H82), C83(H83),
 C84(H84), C88(H88), C90(H90), C97(H97), C99(H99)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C92(H92A,
 H92B,H92C), C94(H94A,H94B,H94C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C108(H10L,H10M,H10N), C110(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.80354(2) 0.10578(2) 0.59607(2) 0.01724(6) Uani 1 1 d . . . . .
O1 O 0.64224(9) 0.05869(8) 0.59779(3) 0.0178(2) Uani 1 1 d . . . . .
O2 O 0.64320(8) 0.23915(8) 0.60800(3) 0.01593(19) Uani 1 1 d . . . . .
O3 O 0.85487(13) -0.07634(14) 0.64615(5) 0.0478(4) Uani 1 1 d . . . . .
O4 O 0.85330(11) -0.00239(10) 0.51744(4) 0.0293(3) Uani 1 1 d . . . . .
O5 O 1.03460(10) 0.20234(12) 0.60954(4) 0.0359(3) Uani 1 1 d . . . . .
C1 C 0.76189(12) 0.24341(12) 0.60273(4) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.58960(12) 0.13666(12) 0.60543(4) 0.0152(2) Uani 1 1 d . . . . .
C3 C 0.81140(12) 0.36270(12) 0.60335(4) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.86242(12) 0.40506(13) 0.56832(4) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.90073(14) 0.51835(14) 0.56745(5) 0.0256(3) Uani 1 1 d . . . . .
H5 H 0.933532 0.546425 0.543779 0.031 Uiso 1 1 calc R U . . .
C6 C 0.89150(15) 0.59018(14) 0.60061(5) 0.0283(3) Uani 1 1 d . . . . .
H6 H 0.914682 0.667455 0.599247 0.034 Uiso 1 1 calc R U . . .
C7 C 0.84842(14) 0.54887(13) 0.63568(5) 0.0250(3) Uani 1 1 d . . . . .
H7 H 0.845272 0.598123 0.658740 0.030 Uiso 1 1 calc R U . . .
C8 C 0.80917(12) 0.43574(13) 0.63801(5) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.88069(12) 0.33423(12) 0.53122(4) 0.0187(3) Uani 1 1 d . . . . .
C10 C 0.79211(13) 0.29166(12) 0.50327(4) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.81248(14) 0.22682(13) 0.46905(5) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.752908 0.200056 0.449814 0.026 Uiso 1 1 calc R U . . .
C12 C 0.91748(15) 0.20027(13) 0.46232(5) 0.0240(3) Uani 1 1 d . . . . .
C13 C 1.00552(14) 0.24792(14) 0.48906(5) 0.0249(3) Uani 1 1 d . . . . .
H13 H 1.078277 0.232950 0.484319 0.030 Uiso 1 1 calc R U . . .
C14 C 0.98925(13) 0.31740(14) 0.52278(5) 0.0227(3) Uani 1 1 d . . . . .
C15 C 0.67595(13) 0.31594(14) 0.50917(5) 0.0245(3) Uani 1 1 d . . . . .
H15A H 0.634933 0.257132 0.524026 0.037 Uiso 1 1 calc R U . . .
H15B H 0.637895 0.319414 0.482571 0.037 Uiso 1 1 calc R U . . .
H15C H 0.679570 0.387033 0.524729 0.037 Uiso 1 1 calc R U . . .
C16 C 0.93479(18) 0.11913(15) 0.42786(6) 0.0344(4) Uani 1 1 d . . . . .
H16A H 0.928202 0.044453 0.437702 0.052 Uiso 1 1 calc R U . . .
H16B H 1.008937 0.139720 0.417685 0.052 Uiso 1 1 calc R U . . .
H16C H 0.878470 0.120567 0.405840 0.052 Uiso 1 1 calc R U . . .
C17 C 1.09105(14) 0.37520(18) 0.54772(6) 0.0329(4) Uani 1 1 d . . . . .
H17A H 1.114496 0.448320 0.537530 0.049 Uiso 1 1 calc R U . . .
H17B H 1.151379 0.330927 0.545441 0.049 Uiso 1 1 calc R U . . .
H17C H 1.073071 0.383703 0.576290 0.049 Uiso 1 1 calc R U . . .
C18 C 0.77480(13) 0.40351(12) 0.67951(4) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.85227(14) 0.36652(14) 0.70655(5) 0.0236(3) Uani 1 1 d . . . . .
C20 C 0.82711(14) 0.35410(14) 0.74700(5) 0.0248(3) Uani 1 1 d . . . . .
H20 H 0.879658 0.328978 0.764982 0.030 Uiso 1 1 calc R U . . .
C21 C 0.72777(15) 0.37723(13) 0.76192(5) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.65191(14) 0.41385(13) 0.73499(5) 0.0225(3) Uani 1 1 d . . . . .
H22 H 0.583307 0.429765 0.744569 0.027 Uiso 1 1 calc R U . . .
C23 C 0.67431(13) 0.42774(12) 0.69422(5) 0.0199(3) Uani 1 1 d . . . . .
C24 C 0.96286(16) 0.3419(2) 0.69292(6) 0.0376(4) Uani 1 1 d . . . . .
H24A H 0.952532 0.269727 0.677706 0.056 Uiso 1 1 calc R U . . .
H24B H 1.013389 0.340504 0.716771 0.056 Uiso 1 1 calc R U . . .
H24C H 0.994569 0.399401 0.675424 0.056 Uiso 1 1 calc R U . . .
C25 C 0.70122(18) 0.35937(15) 0.80564(5) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.671649 0.281261 0.808282 0.049 Uiso 1 1 calc R U . . .
H25B H 0.645781 0.405394 0.813805 0.049 Uiso 1 1 calc R U . . .
H25C H 0.769005 0.379865 0.823178 0.049 Uiso 1 1 calc R U . . .
C26 C 0.58836(15) 0.46551(15) 0.66644(5) 0.0294(4) Uani 1 1 d . . . . .
H26A H 0.624695 0.521022 0.649074 0.044 Uiso 1 1 calc R U . . .
H26B H 0.534719 0.498072 0.682730 0.044 Uiso 1 1 calc R U . . .
H26C H 0.549629 0.402069 0.649412 0.044 Uiso 1 1 calc R U . . .
C27 C 0.47103(12) 0.11879(11) 0.61578(4) 0.0151(2) Uani 1 1 d . . . . .
C28 C 0.38964(12) 0.16889(12) 0.59532(4) 0.0173(3) Uani 1 1 d . . . . .
C29 C 0.28220(13) 0.15515(13) 0.60927(5) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.226927 0.189832 0.596142 0.026 Uiso 1 1 calc R U . . .
C30 C 0.25474(13) 0.09135(13) 0.64216(5) 0.0213(3) Uani 1 1 d . . . . .
H30 H 0.182335 0.085724 0.652171 0.026 Uiso 1 1 calc R U . . .
C31 C 0.33356(12) 0.03612(12) 0.66020(4) 0.0192(3) Uani 1 1 d . . . . .
H31 H 0.313476 -0.010185 0.681720 0.023 Uiso 1 1 calc R U . . .
C32 C 0.44173(12) 0.04751(11) 0.64724(4) 0.0159(3) Uani 1 1 d . . . . .
C33 C 0.40210(12) 0.21719(12) 0.55463(4) 0.0177(3) Uani 1 1 d . . . . .
C34 C 0.39774(13) 0.14140(12) 0.52055(5) 0.0195(3) Uani 1 1 d . . . . .
C35 C 0.39036(13) 0.17935(14) 0.48152(5) 0.0230(3) Uani 1 1 d . . . . .
H35 H 0.388040 0.128338 0.458610 0.028 Uiso 1 1 calc R U . . .
C36 C 0.38631(13) 0.29060(14) 0.47542(5) 0.0249(3) Uani 1 1 d . . . . .
C37 C 0.39111(13) 0.36356(13) 0.50922(5) 0.0242(3) Uani 1 1 d . . . . .
H37 H 0.390097 0.439725 0.505350 0.029 Uiso 1 1 calc R U . . .
C38 C 0.39741(12) 0.32918(12) 0.54889(5) 0.0206(3) Uani 1 1 d . . . . .
C39 C 0.38926(15) 0.01868(13) 0.52600(5) 0.0241(3) Uani 1 1 d . . . . .
H39A H 0.458469 0.003312 0.539162 0.036 Uiso 1 1 calc R U . . .
H39B H 0.376681 -0.021995 0.499354 0.036 Uiso 1 1 calc R U . . .
H39C H 0.327125 -0.004838 0.543007 0.036 Uiso 1 1 calc R U . . .
C40 C 0.37525(17) 0.32991(17) 0.43299(6) 0.0355(4) Uani 1 1 d . . . . .
H40A H 0.332076 0.391300 0.433375 0.053 Uiso 1 1 calc R U . . .
H40B H 0.337230 0.268891 0.414657 0.053 Uiso 1 1 calc R U . . .
H40C H 0.449265 0.355043 0.423427 0.053 Uiso 1 1 calc R U . . .
C41 C 0.39439(17) 0.41249(14) 0.58403(6) 0.0321(4) Uani 1 1 d . . . . .
H41A H 0.375267 0.373658 0.608570 0.048 Uiso 1 1 calc R U . . .
H41B H 0.338466 0.459684 0.577773 0.048 Uiso 1 1 calc R U . . .
H41C H 0.467479 0.458326 0.588604 0.048 Uiso 1 1 calc R U . . .
C42 C 0.51966(12) -0.02179(12) 0.66621(4) 0.0166(3) Uani 1 1 d . . . . .
C43 C 0.59654(13) 0.02132(12) 0.69780(4) 0.0186(3) Uani 1 1 d . . . . .
C44 C 0.66528(14) -0.04759(14) 0.71482(5) 0.0230(3) Uani 1 1 d . . . . .
H44 H 0.718318 -0.017910 0.736063 0.028 Uiso 1 1 calc R U . . .
C45 C 0.65833(15) -0.15797(14) 0.70163(5) 0.0252(3) Uani 1 1 d . . . . .
C46 C 0.57797(15) -0.20036(13) 0.67117(5) 0.0234(3) Uani 1 1 d . . . . .
H46 H 0.570329 -0.276549 0.662525 0.028 Uiso 1 1 calc R U . . .
C47 C 0.50847(13) -0.13451(12) 0.65299(4) 0.0199(3) Uani 1 1 d . . . . .
C48 C 0.60650(15) 0.14024(13) 0.71358(5) 0.0258(3) Uani 1 1 d . . . . .
H48A H 0.647462 0.187953 0.694635 0.039 Uiso 1 1 calc R U . . .
H48B H 0.646376 0.149895 0.740304 0.039 Uiso 1 1 calc R U . . .
H48C H 0.532142 0.160346 0.716086 0.039 Uiso 1 1 calc R U . . .
C49 C 0.73756(18) -0.22947(17) 0.71901(6) 0.0365(4) Uani 1 1 d . . . . .
H49A H 0.697077 -0.303307 0.722809 0.055 Uiso 1 1 calc R U . . .
H49B H 0.770239 -0.195745 0.745278 0.055 Uiso 1 1 calc R U . . .
H49C H 0.796706 -0.235677 0.700201 0.055 Uiso 1 1 calc R U . . .
C50 C 0.42442(15) -0.18346(13) 0.61955(5) 0.0253(3) Uani 1 1 d . . . . .
H50A H 0.351452 -0.164216 0.625642 0.038 Uiso 1 1 calc R U . . .
H50B H 0.420174 -0.264154 0.617597 0.038 Uiso 1 1 calc R U . . .
H50C H 0.446941 -0.153841 0.593650 0.038 Uiso 1 1 calc R U . . .
C51 C 0.83165(14) -0.00776(15) 0.62686(5) 0.0280(3) Uani 1 1 d . . . . .
C52 C 0.82781(13) 0.03679(13) 0.54709(5) 0.0220(3) Uani 1 1 d . . . . .
C53 C 0.94305(14) 0.16561(14) 0.60323(5) 0.0254(3) Uani 1 1 d . . . . .
Fe2 Fe 0.26039(2) 0.83124(2) 0.88698(2) 0.02917(7) Uani 1 1 d . . . . .
O6 O 0.09960(11) 0.78671(11) 0.88284(4) 0.0293(3) Uani 1 1 d . . . . .
O7 O 0.10760(9) 0.92112(10) 0.84036(3) 0.0247(2) Uani 1 1 d . . . . .
O8 O 0.27770(15) 0.89674(19) 0.97523(5) 0.0617(5) Uani 1 1 d . . . . .
O9 O 0.28976(17) 0.59546(16) 0.89359(7) 0.0643(5) Uani 1 1 d . . . . .
O10 O 0.49507(12) 0.88166(15) 0.87344(4) 0.0455(4) Uani 1 1 d . . . . .
C66 C 0.27231(15) 0.78207(15) 0.71621(5) 0.0281(3) Uani 1 1 d . . . . .
H66 H 0.320700 0.730073 0.710139 0.034 Uiso 1 1 calc R U . . .
C54 C 0.22638(13) 0.93302(16) 0.85128(5) 0.0260(3) Uani 1 1 d . . . . .
C55 C 0.05009(14) 0.84154(14) 0.85951(5) 0.0245(3) Uani 1 1 d . . . . .
C56 C 0.28207(13) 1.03032(15) 0.83071(5) 0.0244(3) Uani 1 1 d . . . . .
C57 C 0.27371(14) 1.03401(15) 0.78770(5) 0.0246(3) Uani 1 1 d . . . . .
C58 C 0.32116(15) 1.12967(15) 0.76950(5) 0.0270(3) Uani 1 1 d . . . . .
H58 H 0.313177 1.132519 0.740801 0.032 Uiso 1 1 calc R U . . .
C59 C 0.37913(16) 1.21968(15) 0.79223(5) 0.0295(4) Uani 1 1 d . . . . .
H59 H 0.409228 1.284534 0.779540 0.035 Uiso 1 1 calc R U . . .
C60 C 0.39255(15) 1.21346(16) 0.83408(5) 0.0292(3) Uani 1 1 d . . . . .
H60 H 0.434583 1.274088 0.849799 0.035 Uiso 1 1 calc R U . . .
C61 C 0.34606(14) 1.12076(16) 0.85365(5) 0.0273(3) Uani 1 1 d . . . . .
C62 C 0.23091(14) 0.93804(15) 0.75822(5) 0.0249(3) Uani 1 1 d . . . . .
C63 C 0.13136(14) 0.93480(17) 0.73432(5) 0.0307(4) Uani 1 1 d . . . . .
C64 C 0.10513(16) 0.85517(18) 0.70215(6) 0.0356(4) Uani 1 1 d . . . . .
H64 H 0.037934 0.853614 0.686261 0.043 Uiso 1 1 calc R U . . .
C65 C 0.17464(16) 0.77741(17) 0.69249(6) 0.0337(4) Uani 1 1 d . . . . .
C67 C 0.30200(14) 0.86080(14) 0.74880(5) 0.0238(3) Uani 1 1 d . . . . .
C68 C 0.05579(18) 1.0192(2) 0.74282(7) 0.0447(5) Uani 1 1 d . . . . .
H68A H 0.085892 1.089154 0.731497 0.067 Uiso 1 1 calc R U . . .
H68B H 0.050649 1.031062 0.772272 0.067 Uiso 1 1 calc R U . . .
H68C H -0.018319 0.992229 0.730218 0.067 Uiso 1 1 calc R U . . .
C69 C 0.1451(2) 0.69034(19) 0.65793(6) 0.0439(5) Uani 1 1 d . . . . .
H69A H 0.209844 0.653999 0.652555 0.066 Uiso 1 1 calc R U . . .
H69B H 0.122888 0.725284 0.633479 0.066 Uiso 1 1 calc R U . . .
H69C H 0.083572 0.635221 0.665337 0.066 Uiso 1 1 calc R U . . .
C70 C 0.41248(14) 0.86360(15) 0.77156(5) 0.0266(3) Uani 1 1 d . . . . .
H70A H 0.401101 0.827167 0.797103 0.040 Uiso 1 1 calc R U . . .
H70B H 0.447265 0.940650 0.777485 0.040 Uiso 1 1 calc R U . . .
H70C H 0.460885 0.824793 0.754870 0.040 Uiso 1 1 calc R U . . .
C71 C 0.36802(15) 1.12753(18) 0.89892(5) 0.0329(4) Uani 1 1 d . . . . .
C72 C 0.47798(16) 1.1325(2) 0.91523(6) 0.0395(5) Uani 1 1 d . . . . .
C73 C 0.4984(2) 1.1465(3) 0.95737(7) 0.0554(7) Uani 1 1 d . . . . .
H73 H 0.571913 1.146991 0.968322 0.066 Uiso 1 1 calc R U . . .
C74 C 0.4153(2) 1.1596(3) 0.98370(7) 0.0628(8) Uani 1 1 d . . . . .
C75 C 0.3080(2) 1.1583(3) 0.96697(6) 0.0534(6) Uani 1 1 d . . . . .
H75 H 0.250307 1.168889 0.984584 0.064 Uiso 1 1 calc R U . . .
C76 C 0.28270(17) 1.1421(2) 0.92529(6) 0.0388(5) Uani 1 1 d . . . . .
C77 C 0.57601(17) 1.1279(2) 0.88880(7) 0.0472(5) Uani 1 1 d . . . . .
H77A H 0.609856 1.203316 0.883654 0.071 Uiso 1 1 calc R U . . .
H77B H 0.550543 1.086965 0.862894 0.071 Uiso 1 1 calc R U . . .
H77C H 0.631014 1.090467 0.902768 0.071 Uiso 1 1 calc R U . . .
C78 C 0.4396(3) 1.1729(4) 1.02941(8) 0.0940(13) Uani 1 1 d . . . . .
H78A H 0.381823 1.208393 1.042181 0.141 Uiso 1 1 calc R U . . .
H78B H 0.512085 1.218969 1.035396 0.141 Uiso 1 1 calc R U . . .
H78C H 0.440654 1.099981 1.040144 0.141 Uiso 1 1 calc R U . . .
C79 C 0.16453(17) 1.1420(2) 0.90970(6) 0.0463(5) Uani 1 1 d . . . . .
H79A H 0.163078 1.153117 0.880488 0.069 Uiso 1 1 calc R U . . .
H79B H 0.133977 1.201851 0.924079 0.069 Uiso 1 1 calc R U . . .
H79C H 0.119737 1.070812 0.914416 0.069 Uiso 1 1 calc R U . . .
C80 C -0.07173(14) 0.81243(14) 0.84977(5) 0.0256(3) Uani 1 1 d . . . . .
C81 C -0.14499(14) 0.88984(15) 0.85647(6) 0.0294(4) Uani 1 1 d . . . . .
C82 C -0.25723(15) 0.85811(17) 0.84370(7) 0.0375(4) Uani 1 1 d . . . . .
H82 H -0.307660 0.909502 0.847339 0.045 Uiso 1 1 calc R U . . .
C83 C -0.29570(16) 0.75428(18) 0.82605(7) 0.0413(5) Uani 1 1 d . . . . .
H83 H -0.371254 0.735960 0.816509 0.050 Uiso 1 1 calc R U . . .
C84 C -0.22477(16) 0.67612(16) 0.82209(7) 0.0351(4) Uani 1 1 d . . . . .
H84 H -0.252648 0.603680 0.810818 0.042 Uiso 1 1 calc R U . . .
C85 C -0.11231(14) 0.70348(15) 0.83463(5) 0.0276(3) Uani 1 1 d . . . . .
C86 C -0.11776(14) 0.99629(15) 0.88207(6) 0.0302(4) Uani 1 1 d . . . . .
C87 C -0.12492(15) 1.09809(16) 0.86539(6) 0.0329(4) Uani 1 1 d . . . . .
C88 C -0.12102(17) 1.19220(17) 0.89108(7) 0.0386(4) Uani 1 1 d . . . . .
H88 H -0.123559 1.261330 0.879608 0.046 Uiso 1 1 calc R U . . .
C89 C -0.11351(18) 1.18836(18) 0.93306(7) 0.0422(5) Uani 1 1 d . . . . .
C90 C -0.10402(19) 1.08745(19) 0.94913(7) 0.0431(5) Uani 1 1 d . . . . .
H90 H -0.096070 1.084163 0.977808 0.052 Uiso 1 1 calc R U . . .
C91 C -0.10579(17) 0.99089(17) 0.92452(6) 0.0373(4) Uani 1 1 d . . . . .
C92 C -0.14126(19) 1.10644(18) 0.82012(7) 0.0420(5) Uani 1 1 d . . . . .
H92A H -0.106777 1.049261 0.805759 0.063 Uiso 1 1 calc R U . . .
H92B H -0.106708 1.179663 0.812716 0.063 Uiso 1 1 calc R U . . .
H92C H -0.220906 1.095816 0.812478 0.063 Uiso 1 1 calc R U . . .
C93 C -0.1169(2) 1.2905(2) 0.96091(9) 0.0587(7) Uani 1 1 d . . . . .
H93A H -0.110517 1.271542 0.989321 0.088 Uiso 1 1 calc R U . . .
H93B H -0.055028 1.347971 0.955572 0.088 Uiso 1 1 calc R U . . .
H93C H -0.187367 1.318087 0.955827 0.088 Uiso 1 1 calc R U . . .
C94 C -0.0984(2) 0.8834(2) 0.94415(7) 0.0491(6) Uani 1 1 d . . . . .
H94A H -0.097941 0.895737 0.973779 0.074 Uiso 1 1 calc R U . . .
H94B H -0.029964 0.856237 0.936673 0.074 Uiso 1 1 calc R U . . .
H94C H -0.162683 0.828402 0.934710 0.074 Uiso 1 1 calc R U . . .
C95 C -0.04158(15) 0.61339(14) 0.83219(5) 0.0278(3) Uani 1 1 d . . . . .
C96 C -0.02878(18) 0.55071(17) 0.86617(6) 0.0375(4) Uani 1 1 d . . . . .
C97 C 0.03379(19) 0.46473(17) 0.86290(7) 0.0430(5) Uani 1 1 d . . . . .
H97 H 0.042192 0.421982 0.885713 0.052 Uiso 1 1 calc R U . . .
C98 C 0.08437(17) 0.43943(16) 0.82734(7) 0.0395(5) Uani 1 1 d . . . . .
C99 C 0.07098(17) 0.50241(16) 0.79443(7) 0.0361(4) Uani 1 1 d . . . . .
H99 H 0.106281 0.487008 0.770089 0.043 Uiso 1 1 calc R U . . .
C100 C 0.00714(15) 0.58788(15) 0.79594(6) 0.0294(3) Uani 1 1 d . . . . .
C101 C -0.0805(3) 0.5764(2) 0.90567(7) 0.0587(7) Uani 1 1 d . . . . .
H10A H -0.121346 0.638816 0.902658 0.088 Uiso 1 1 calc R U . . .
H10B H -0.131763 0.511356 0.912670 0.088 Uiso 1 1 calc R U . . .
H10C H -0.022051 0.595597 0.927337 0.088 Uiso 1 1 calc R U . . .
C102 C 0.1524(2) 0.34607(19) 0.82475(10) 0.0581(7) Uani 1 1 d . . . . .
H10D H 0.103142 0.275105 0.825034 0.087 Uiso 1 1 calc R U . . .
H10E H 0.206307 0.353937 0.848053 0.087 Uiso 1 1 calc R U . . .
H10F H 0.191884 0.348616 0.799471 0.087 Uiso 1 1 calc R U . . .
C103 C -0.0117(2) 0.64857(19) 0.75856(6) 0.0460(5) Uani 1 1 d . . . . .
H10G H -0.090382 0.632497 0.749427 0.069 Uiso 1 1 calc R U . . .
H10H H 0.033716 0.624505 0.736978 0.069 Uiso 1 1 calc R U . . .
H10I H 0.009142 0.728347 0.764856 0.069 Uiso 1 1 calc R U . . .
C104 C 0.26967(17) 0.8689(2) 0.94122(6) 0.0418(5) Uani 1 1 d . . . . .
C105 C 0.27750(18) 0.6858(2) 0.89133(7) 0.0435(5) Uani 1 1 d . . . . .
C106 C 0.40242(16) 0.86545(18) 0.87930(5) 0.0345(4) Uani 1 1 d . . . . .
O11 O 0.35524(12) 0.46277(11) 0.74855(4) 0.0366(3) Uani 1 1 d . . . . .
C107 C 0.29792(17) 0.46762(16) 0.71052(6) 0.0353(4) Uani 1 1 d . . . . .
H10J H 0.345535 0.514291 0.692595 0.042 Uiso 1 1 calc R U . . .
H10K H 0.229578 0.500689 0.714464 0.042 Uiso 1 1 calc R U . . .
C108 C 0.26863(19) 0.35257(18) 0.69143(7) 0.0417(5) Uani 1 1 d . . . . .
H10L H 0.231569 0.355008 0.664585 0.062 Uiso 1 1 calc R U . . .
H10M H 0.218681 0.307851 0.708730 0.062 Uiso 1 1 calc R U . . .
H10N H 0.336473 0.319526 0.688471 0.062 Uiso 1 1 calc R U . . .
C109 C 0.38406(18) 0.56696(16) 0.76994(7) 0.0388(4) Uani 1 1 d . . . . .
H10O H 0.317130 0.603077 0.772710 0.047 Uiso 1 1 calc R U . . .
H10P H 0.438366 0.615181 0.754793 0.047 Uiso 1 1 calc R U . . .
C110 C 0.4334(2) 0.55113(19) 0.81107(7) 0.0468(5) Uani 1 1 d . . . . .
H11A H 0.501805 0.519018 0.808139 0.070 Uiso 1 1 calc R U . . .
H11B H 0.380303 0.501175 0.825528 0.070 Uiso 1 1 calc R U . . .
H11C H 0.450518 0.622816 0.826539 0.070 Uiso 1 1 calc R U . . .
O12 O -0.3137(2) 0.51535(18) 0.96609(5) 0.0687(6) Uani 1 1 d . . . . .
C111 C -0.4179(4) 0.4934(5) 0.95014(13) 0.1150(17) Uani 1 1 d . . . . .
H11D H -0.457542 0.553772 0.959990 0.138 Uiso 1 1 calc R U . . .
H11E H -0.453845 0.424639 0.961520 0.138 Uiso 1 1 calc R U . . .
C112 C -0.4357(5) 0.4806(6) 0.90784(12) 0.144(2) Uani 1 1 d . . . . .
H11F H -0.515677 0.464958 0.900829 0.216 Uiso 1 1 calc R U . . .
H11G H -0.403795 0.548839 0.895759 0.216 Uiso 1 1 calc R U . . .
H11H H -0.400078 0.419024 0.897297 0.216 Uiso 1 1 calc R U . . .
C113 C -0.2898(4) 0.5286(5) 1.00683(12) 0.128(2) Uani 1 1 d . . . . .
H11I H -0.319468 0.458619 1.018872 0.154 Uiso 1 1 calc R U . . .
H11J H -0.331073 0.586339 1.017919 0.154 Uiso 1 1 calc R U . . .
C114 C -0.1789(3) 0.5573(4) 1.02045(10) 0.0916(12) Uani 1 1 d . . . . .
H11K H -0.173714 0.564144 1.050253 0.137 Uiso 1 1 calc R U . . .
H11L H -0.136609 0.499826 1.010816 0.137 Uiso 1 1 calc R U . . .
H11M H -0.148267 0.628131 1.009858 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 O1 1.9686(11) . ?
Fe1 C1 1.8362(15) . ?
Fe1 C51 1.8297(17) . ?
Fe1 C52 1.8374(16) . ?
Fe1 C53 1.7483(18) . ?
O1 C2 1.2482(17) . ?
O2 C1 1.4583(17) . ?
O2 C2 1.3214(18) . ?
O3 C51 1.142(2) . ?
O4 C52 1.141(2) . ?
O5 C53 1.145(2) . ?
C1 C3 1.493(2) . ?
C2 C27 1.487(2) . ?
C3 C4 1.422(2) . ?
C3 C8 1.416(2) . ?
C4 C5 1.398(2) . ?
C4 C9 1.504(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(2) . ?
C8 C18 1.504(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C11 1.396(2) . ?
C10 C15 1.508(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 C13 1.394(2) . ?
C12 C16 1.511(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(2) . ?
C14 C17 1.517(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(2) . ?
C18 C23 1.403(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.507(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 C22 1.393(2) . ?
C21 C25 1.511(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C26 1.503(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4090(19) . ?
C27 C32 1.4154(19) . ?
C28 C29 1.397(2) . ?
C28 C33 1.500(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C32 C42 1.5039(19) . ?
C33 C34 1.411(2) . ?
C33 C38 1.404(2) . ?
C34 C35 1.396(2) . ?
C34 C39 1.512(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(2) . ?
C36 C37 1.383(3) . ?
C36 C40 1.511(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(2) . ?
C38 C41 1.506(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.396(2) . ?
C42 C47 1.409(2) . ?
C43 C44 1.397(2) . ?
C43 C48 1.505(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(2) . ?
C45 C46 1.394(2) . ?
C45 C49 1.513(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(2) . ?
C47 C50 1.506(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Fe2 O6 1.9509(13) . ?
Fe2 C54 1.8394(16) . ?
Fe2 C104 1.816(2) . ?
Fe2 C105 1.836(2) . ?
Fe2 C106 1.752(2) . ?
O6 C55 1.2427(19) . ?
O7 C54 1.461(2) . ?
O7 C55 1.319(2) . ?
O8 C104 1.150(3) . ?
O9 C105 1.144(3) . ?
O10 C106 1.144(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.388(3) . ?
C66 C67 1.401(2) . ?
C54 C56 1.492(2) . ?
C55 C80 1.491(2) . ?
C56 C57 1.421(2) . ?
C56 C61 1.416(3) . ?
C57 C58 1.404(2) . ?
C57 C62 1.498(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(3) . ?
C61 C71 1.500(2) . ?
C62 C63 1.412(2) . ?
C62 C67 1.407(2) . ?
C63 C64 1.393(3) . ?
C63 C68 1.507(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(3) . ?
C65 C69 1.510(3) . ?
C67 C70 1.508(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.414(3) . ?
C71 C76 1.410(3) . ?
C72 C73 1.397(3) . ?
C72 C77 1.515(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(4) . ?
C74 C75 1.395(3) . ?
C74 C78 1.518(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(3) . ?
C76 C79 1.508(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.412(2) . ?
C80 C85 1.407(3) . ?
C81 C82 1.405(3) . ?
C81 C86 1.499(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.375(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.400(3) . ?
C85 C95 1.500(2) . ?
C86 C87 1.403(3) . ?
C86 C91 1.407(3) . ?
C87 C88 1.386(3) . ?
C87 C92 1.508(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(3) . ?
C89 C90 1.389(3) . ?
C89 C93 1.517(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(3) . ?
C91 C94 1.511(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.408(2) . ?
C95 C100 1.398(3) . ?
C96 C97 1.392(3) . ?
C96 C101 1.510(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.390(3) . ?
C98 C99 1.383(3) . ?
C98 C102 1.511(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.395(3) . ?
C100 C103 1.500(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
O11 C107 1.417(2) . ?
O11 C109 1.412(2) . ?
C107 H10J 0.9900 . ?
C107 H10K 0.9900 . ?
C107 C108 1.497(3) . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C109 C110 1.494(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
O12 C111 1.336(5) . ?
O12 C113 1.358(4) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.398(5) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.393(6) . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 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
C1 Fe1 O1 81.81(5) . . ?
C1 Fe1 C52 125.24(6) . . ?
C51 Fe1 O1 91.16(6) . . ?
C51 Fe1 C1 139.23(7) . . ?
C51 Fe1 C52 95.52(7) . . ?
C52 Fe1 O1 99.52(6) . . ?
C53 Fe1 O1 168.17(6) . . ?
C53 Fe1 C1 89.89(7) . . ?
C53 Fe1 C51 89.65(8) . . ?
C53 Fe1 C52 92.15(8) . . ?
C2 O1 Fe1 113.51(10) . . ?
C2 O2 C1 112.25(11) . . ?
O2 C1 Fe1 113.07(10) . . ?
O2 C1 C3 107.13(11) . . ?
C3 C1 Fe1 139.77(11) . . ?
O1 C2 O2 119.04(13) . . ?
O1 C2 C27 122.65(13) . . ?
O2 C2 C27 118.03(12) . . ?
C4 C3 C1 119.59(13) . . ?
C8 C3 C1 121.85(13) . . ?
C8 C3 C4 118.56(14) . . ?
C3 C4 C9 123.78(13) . . ?
C5 C4 C3 119.89(14) . . ?
C5 C4 C9 116.31(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.89(15) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.61(15) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.47(15) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C18 126.17(14) . . ?
C7 C8 C3 119.29(14) . . ?
C7 C8 C18 114.42(14) . . ?
C10 C9 C4 120.94(14) . . ?
C10 C9 C14 119.47(14) . . ?
C14 C9 C4 119.41(14) . . ?
C9 C10 C15 121.40(14) . . ?
C11 C10 C9 119.27(14) . . ?
C11 C10 C15 119.32(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.90(15) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 118.09(15) . . ?
C11 C12 C16 120.91(16) . . ?
C13 C12 C16 120.97(16) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.56(15) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C17 122.72(15) . . ?
C13 C14 C9 119.24(15) . . ?
C13 C14 C17 117.98(15) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C8 119.44(14) . . ?
C23 C18 C8 120.64(13) . . ?
C23 C18 C19 118.99(14) . . ?
C18 C19 C24 121.59(15) . . ?
C20 C19 C18 119.45(15) . . ?
C20 C19 C24 118.95(15) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.18(15) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 117.91(15) . . ?
C20 C21 C25 120.96(15) . . ?
C22 C21 C25 121.10(16) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.59(15) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C26 120.95(14) . . ?
C22 C23 C18 119.87(14) . . ?
C22 C23 C26 119.15(15) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C2 122.42(12) . . ?
C28 C27 C32 120.44(13) . . ?
C32 C27 C2 117.13(12) . . ?
C27 C28 C33 124.73(13) . . ?
C29 C28 C27 118.59(13) . . ?
C29 C28 C33 115.51(13) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.07(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.73(14) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.03(14) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C42 123.46(13) . . ?
C31 C32 C27 118.80(13) . . ?
C31 C32 C42 117.66(12) . . ?
C34 C33 C28 116.62(13) . . ?
C38 C33 C28 122.61(14) . . ?
C38 C33 C34 119.72(13) . . ?
C33 C34 C39 120.53(13) . . ?
C35 C34 C33 119.38(14) . . ?
C35 C34 C39 119.81(14) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.43(15) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C40 120.82(17) . . ?
C37 C36 C35 118.26(14) . . ?
C37 C36 C40 120.92(15) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.32(14) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C41 122.11(14) . . ?
C37 C38 C33 118.86(15) . . ?
C37 C38 C41 118.99(14) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C32 121.60(13) . . ?
C43 C42 C47 120.21(13) . . ?
C47 C42 C32 118.08(13) . . ?
C42 C43 C44 119.09(14) . . ?
C42 C43 C48 121.10(13) . . ?
C44 C43 C48 119.82(14) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 121.92(15) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 117.99(14) . . ?
C44 C45 C49 120.98(16) . . ?
C46 C45 C49 121.01(16) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.07(15) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C50 121.17(13) . . ?
C46 C47 C42 118.64(14) . . ?
C46 C47 C50 120.18(14) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 Fe1 176.46(17) . . ?
O4 C52 Fe1 173.51(15) . . ?
O5 C53 Fe1 176.85(16) . . ?
C54 Fe2 O6 82.03(6) . . ?
C104 Fe2 O6 95.86(8) . . ?
C104 Fe2 C54 119.08(9) . . ?
C104 Fe2 C105 96.39(10) . . ?
C105 Fe2 O6 89.36(8) . . ?
C105 Fe2 C54 144.08(9) . . ?
C106 Fe2 O6 167.62(7) . . ?
C106 Fe2 C54 91.19(8) . . ?
C106 Fe2 C104 96.49(9) . . ?
C106 Fe2 C105 90.13(10) . . ?
C55 O6 Fe2 113.92(11) . . ?
C55 O7 C54 111.85(12) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.26(18) . . ?
C67 C66 H66 118.9 . . ?
O7 C54 Fe2 112.75(11) . . ?
O7 C54 C56 107.43(13) . . ?
C56 C54 Fe2 139.74(12) . . ?
O6 C55 O7 119.43(15) . . ?
O6 C55 C80 121.22(15) . . ?
O7 C55 C80 119.11(14) . . ?
C57 C56 C54 121.04(16) . . ?
C61 C56 C54 120.62(14) . . ?
C61 C56 C57 118.33(16) . . ?
C56 C57 C62 125.58(15) . . ?
C58 C57 C56 119.58(16) . . ?
C58 C57 C62 114.32(14) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.68(16) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.61(17) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.87(18) . . ?
C61 C60 H60 119.1 . . ?
C56 C61 C71 125.11(16) . . ?
C60 C61 C56 119.73(15) . . ?
C60 C61 C71 115.15(17) . . ?
C63 C62 C57 121.53(16) . . ?
C67 C62 C57 118.29(15) . . ?
C67 C62 C63 119.07(17) . . ?
C62 C63 C68 120.11(18) . . ?
C64 C63 C62 119.59(18) . . ?
C64 C63 C68 120.28(17) . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.08(17) . . ?
C65 C64 H64 119.0 . . ?
C66 C65 C64 117.55(18) . . ?
C66 C65 C69 120.6(2) . . ?
C64 C65 C69 121.88(18) . . ?
C66 C67 C62 119.46(15) . . ?
C66 C67 C70 118.66(15) . . ?
C62 C67 C70 121.82(15) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C61 119.56(16) . . ?
C76 C71 C61 120.66(16) . . ?
C76 C71 C72 119.36(17) . . ?
C71 C72 C77 122.71(17) . . ?
C73 C72 C71 119.03(19) . . ?
C73 C72 C77 118.21(19) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(2) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 117.9(2) . . ?
C73 C74 C78 121.1(2) . . ?
C75 C74 C78 120.9(2) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 C74 122.1(2) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C79 122.00(17) . . ?
C75 C76 C71 119.30(19) . . ?
C75 C76 C79 118.70(18) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C55 121.64(16) . . ?
C85 C80 C55 117.66(14) . . ?
C85 C80 C81 120.68(16) . . ?
C80 C81 C86 125.30(16) . . ?
C82 C81 C80 117.88(17) . . ?
C82 C81 C86 116.04(15) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 C81 121.42(17) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.36(19) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.33(19) . . ?
C85 C84 H84 119.8 . . ?
C80 C85 C95 123.23(16) . . ?
C84 C85 C80 118.95(16) . . ?
C84 C85 C95 117.80(17) . . ?
C87 C86 C81 120.90(17) . . ?
C87 C86 C91 119.83(18) . . ?
C91 C86 C81 118.17(17) . . ?
C86 C87 C92 121.29(18) . . ?
C88 C87 C86 119.40(19) . . ?
C88 C87 C92 119.27(18) . . ?
C87 C88 H88 119.1 . . ?
C87 C88 C89 121.9(2) . . ?
C89 C88 H88 119.1 . . ?
C88 C89 C90 118.0(2) . . ?
C88 C89 C93 121.4(2) . . ?
C90 C89 C93 120.6(2) . . ?
C89 C90 H90 118.9 . . ?
C89 C90 C91 122.1(2) . . ?
C91 C90 H90 118.9 . . ?
C86 C91 C94 122.08(19) . . ?
C90 C91 C86 118.66(19) . . ?
C90 C91 C94 119.2(2) . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C85 119.48(16) . . ?
C100 C95 C85 120.51(15) . . ?
C100 C95 C96 119.94(16) . . ?
C95 C96 C101 121.06(18) . . ?
C97 C96 C95 118.74(19) . . ?
C97 C96 C101 120.20(18) . . ?
C96 C97 H97 118.9 . . ?
C98 C97 C96 122.10(19) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 C102 121.0(2) . . ?
C99 C98 C97 118.11(18) . . ?
C99 C98 C102 120.9(2) . . ?
C98 C99 H99 119.0 . . ?
C98 C99 C100 121.90(19) . . ?
C100 C99 H99 119.0 . . ?
C95 C100 C103 120.81(17) . . ?
C99 C100 C95 119.17(17) . . ?
C99 C100 C103 119.98(18) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C98 C102 H10D 109.5 . . ?
C98 C102 H10E 109.5 . . ?
C98 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O8 C104 Fe2 177.3(2) . . ?
O9 C105 Fe2 178.7(2) . . ?
O10 C106 Fe2 176.1(2) . . ?
C109 O11 C107 113.48(15) . . ?
O11 C107 H10J 110.0 . . ?
O11 C107 H10K 110.0 . . ?
O11 C107 C108 108.62(16) . . ?
H10J C107 H10K 108.3 . . ?
C108 C107 H10J 110.0 . . ?
C108 C107 H10K 110.0 . . ?
C107 C108 H10L 109.5 . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10L C108 H10M 109.5 . . ?
H10L C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
O11 C109 H10O 109.9 . . ?
O11 C109 H10P 109.9 . . ?
O11 C109 C110 109.07(16) . . ?
H10O C109 H10P 108.3 . . ?
C110 C109 H10O 109.9 . . ?
C110 C109 H10P 109.9 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 O12 C113 122.4(3) . . ?
O12 C111 H11D 107.6 . . ?
O12 C111 H11E 107.6 . . ?
O12 C111 C112 119.0(4) . . ?
H11D C111 H11E 107.0 . . ?
C112 C111 H11D 107.6 . . ?
C112 C111 H11E 107.6 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O12 C113 H11I 107.8 . . ?
O12 C113 H11J 107.8 . . ?
O12 C113 C114 118.1(4) . . ?
H11I C113 H11J 107.1 . . ?
C114 C113 H11I 107.8 . . ?
C114 C113 H11J 107.8 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11K C114 H11L 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C2 O2 5.52(16) . . . . ?
Fe1 O1 C2 C27 -168.32(10) . . . . ?
Fe1 C1 C3 C4 60.2(2) . . . . ?
Fe1 C1 C3 C8 -119.80(17) . . . . ?
O1 Fe1 C1 O2 3.84(9) . . . . ?
O1 Fe1 C1 C3 -173.75(17) . . . . ?
O1 C2 C27 C28 -127.68(15) . . . . ?
O1 C2 C27 C32 51.73(19) . . . . ?
O2 C1 C3 C4 -117.46(14) . . . . ?
O2 C1 C3 C8 62.53(17) . . . . ?
O2 C2 C27 C28 58.43(19) . . . . ?
O2 C2 C27 C32 -122.17(14) . . . . ?
C1 O2 C2 O1 -2.32(17) . . . . ?
C1 O2 C2 C27 171.80(11) . . . . ?
C1 C3 C4 C5 174.71(14) . . . . ?
C1 C3 C4 C9 -6.5(2) . . . . ?
C1 C3 C8 C7 -174.57(14) . . . . ?
C1 C3 C8 C18 9.7(2) . . . . ?
C2 O2 C1 Fe1 -2.25(14) . . . . ?
C2 O2 C1 C3 176.12(11) . . . . ?
C2 C27 C28 C29 -174.63(14) . . . . ?
C2 C27 C28 C33 18.3(2) . . . . ?
C2 C27 C32 C31 174.56(13) . . . . ?
C2 C27 C32 C42 -8.7(2) . . . . ?
C3 C4 C5 C6 1.1(2) . . . . ?
C3 C4 C9 C10 75.67(19) . . . . ?
C3 C4 C9 C14 -109.23(17) . . . . ?
C3 C8 C18 C19 82.6(2) . . . . ?
C3 C8 C18 C23 -108.59(18) . . . . ?
C4 C3 C8 C7 5.4(2) . . . . ?
C4 C3 C8 C18 -170.29(14) . . . . ?
C4 C5 C6 C7 2.9(3) . . . . ?
C4 C9 C10 C11 179.59(13) . . . . ?
C4 C9 C10 C15 0.5(2) . . . . ?
C4 C9 C14 C13 177.56(14) . . . . ?
C4 C9 C14 C17 -5.0(2) . . . . ?
C5 C4 C9 C10 -105.51(17) . . . . ?
C5 C4 C9 C14 69.59(19) . . . . ?
C5 C6 C7 C8 -2.7(3) . . . . ?
C6 C7 C8 C3 -1.5(2) . . . . ?
C6 C7 C8 C18 174.70(15) . . . . ?
C7 C8 C18 C19 -93.32(18) . . . . ?
C7 C8 C18 C23 75.52(19) . . . . ?
C8 C3 C4 C5 -5.3(2) . . . . ?
C8 C3 C4 C9 173.50(14) . . . . ?
C8 C18 C19 C20 169.49(15) . . . . ?
C8 C18 C19 C24 -9.4(2) . . . . ?
C8 C18 C23 C22 -169.59(14) . . . . ?
C8 C18 C23 C26 12.2(2) . . . . ?
C9 C4 C5 C6 -177.72(15) . . . . ?
C9 C10 C11 C12 1.9(2) . . . . ?
C10 C9 C14 C13 -7.3(2) . . . . ?
C10 C9 C14 C17 170.15(15) . . . . ?
C10 C11 C12 C13 -5.3(2) . . . . ?
C10 C11 C12 C16 172.66(15) . . . . ?
C11 C12 C13 C14 2.4(2) . . . . ?
C12 C13 C14 C9 3.8(2) . . . . ?
C12 C13 C14 C17 -173.70(15) . . . . ?
C14 C9 C10 C11 4.5(2) . . . . ?
C14 C9 C10 C15 -174.61(14) . . . . ?
C15 C10 C11 C12 -179.00(14) . . . . ?
C16 C12 C13 C14 -175.57(15) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -0.7(2) . . . . ?
C19 C18 C23 C26 -178.94(15) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C19 C20 C21 C25 177.97(16) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C21 C22 C23 C26 178.90(15) . . . . ?
C23 C18 C19 C20 0.5(2) . . . . ?
C23 C18 C19 C24 -178.44(16) . . . . ?
C24 C19 C20 C21 178.78(17) . . . . ?
C25 C21 C22 C23 -178.21(15) . . . . ?
C27 C28 C29 C30 -1.4(2) . . . . ?
C27 C28 C33 C34 72.20(19) . . . . ?
C27 C28 C33 C38 -119.54(17) . . . . ?
C27 C32 C42 C43 84.24(19) . . . . ?
C27 C32 C42 C47 -99.76(17) . . . . ?
C28 C27 C32 C31 -6.0(2) . . . . ?
C28 C27 C32 C42 170.69(13) . . . . ?
C28 C29 C30 C31 -3.1(2) . . . . ?
C28 C33 C34 C35 169.51(14) . . . . ?
C28 C33 C34 C39 -4.3(2) . . . . ?
C28 C33 C38 C37 -169.41(14) . . . . ?
C28 C33 C38 C41 8.1(2) . . . . ?
C29 C28 C33 C34 -95.21(16) . . . . ?
C29 C28 C33 C38 73.05(19) . . . . ?
C29 C30 C31 C32 3.1(2) . . . . ?
C30 C31 C32 C27 1.4(2) . . . . ?
C30 C31 C32 C42 -175.47(14) . . . . ?
C31 C32 C42 C43 -99.00(18) . . . . ?
C31 C32 C42 C47 76.99(18) . . . . ?
C32 C27 C28 C29 6.0(2) . . . . ?
C32 C27 C28 C33 -161.08(14) . . . . ?
C32 C42 C43 C44 178.68(14) . . . . ?
C32 C42 C43 C48 -1.5(2) . . . . ?
C32 C42 C47 C46 -178.13(14) . . . . ?
C32 C42 C47 C50 2.7(2) . . . . ?
C33 C28 C29 C30 166.84(14) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C34 C33 C38 C37 -1.5(2) . . . . ?
C34 C33 C38 C41 176.04(15) . . . . ?
C34 C35 C36 C37 0.7(2) . . . . ?
C34 C35 C36 C40 -178.36(16) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C36 C37 C38 C33 1.8(2) . . . . ?
C36 C37 C38 C41 -175.82(16) . . . . ?
C38 C33 C34 C35 0.9(2) . . . . ?
C38 C33 C34 C39 -172.88(14) . . . . ?
C39 C34 C35 C36 173.31(15) . . . . ?
C40 C36 C37 C38 177.70(16) . . . . ?
C42 C43 C44 C45 -0.9(2) . . . . ?
C43 C42 C47 C46 -2.1(2) . . . . ?
C43 C42 C47 C50 178.71(15) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C43 C44 C45 C49 176.82(17) . . . . ?
C44 C45 C46 C47 2.3(3) . . . . ?
C45 C46 C47 C42 -0.5(2) . . . . ?
C45 C46 C47 C50 178.70(16) . . . . ?
C47 C42 C43 C44 2.8(2) . . . . ?
C47 C42 C43 C48 -177.39(14) . . . . ?
C48 C43 C44 C45 179.26(15) . . . . ?
C49 C45 C46 C47 -176.10(17) . . . . ?
C51 Fe1 C1 O2 -78.37(14) . . . . ?
C51 Fe1 C1 C3 104.04(18) . . . . ?
C52 Fe1 C1 O2 99.74(11) . . . . ?
C52 Fe1 C1 C3 -77.85(18) . . . . ?
C53 Fe1 C1 O2 -167.70(11) . . . . ?
C53 Fe1 C1 C3 14.71(17) . . . . ?
Fe2 O6 C55 O7 0.2(2) . . . . ?
Fe2 O6 C55 C80 174.44(12) . . . . ?
Fe2 C54 C56 C57 124.99(19) . . . . ?
Fe2 C54 C56 C61 -54.1(3) . . . . ?
O6 Fe2 C54 O7 -1.34(11) . . . . ?
O6 Fe2 C54 C56 174.7(2) . . . . ?
O6 C55 C80 C81 123.87(19) . . . . ?
O6 C55 C80 C85 -54.3(2) . . . . ?
O7 C54 C56 C57 -58.82(19) . . . . ?
O7 C54 C56 C61 122.10(16) . . . . ?
O7 C55 C80 C81 -61.9(2) . . . . ?
O7 C55 C80 C85 119.94(17) . . . . ?
C54 O7 C55 O6 -1.3(2) . . . . ?
C54 O7 C55 C80 -175.67(14) . . . . ?
C54 C56 C57 C58 175.98(15) . . . . ?
C54 C56 C57 C62 -12.7(2) . . . . ?
C54 C56 C61 C60 -176.59(15) . . . . ?
C54 C56 C61 C71 2.3(3) . . . . ?
C55 O7 C54 Fe2 1.82(17) . . . . ?
C55 O7 C54 C56 -175.52(14) . . . . ?
C55 C80 C81 C82 175.46(16) . . . . ?
C55 C80 C81 C86 -15.1(3) . . . . ?
C55 C80 C85 C84 -174.86(16) . . . . ?
C55 C80 C85 C95 6.8(2) . . . . ?
C56 C57 C58 C59 2.0(3) . . . . ?
C56 C57 C62 C63 113.59(19) . . . . ?
C56 C57 C62 C67 -78.6(2) . . . . ?
C56 C61 C71 C72 116.0(2) . . . . ?
C56 C61 C71 C76 -71.5(3) . . . . ?
C57 C56 C61 C60 4.3(2) . . . . ?
C57 C56 C61 C71 -176.80(16) . . . . ?
C57 C58 C59 C60 1.5(3) . . . . ?
C57 C62 C63 C64 168.09(15) . . . . ?
C57 C62 C63 C68 -10.1(2) . . . . ?
C57 C62 C67 C66 -168.57(14) . . . . ?
C57 C62 C67 C70 8.4(2) . . . . ?
C58 C57 C62 C63 -74.7(2) . . . . ?
C58 C57 C62 C67 93.09(18) . . . . ?
C58 C59 C60 C61 -2.2(3) . . . . ?
C59 C60 C61 C56 -0.8(3) . . . . ?
C59 C60 C61 C71 -179.77(16) . . . . ?
C60 C61 C71 C72 -65.1(3) . . . . ?
C60 C61 C71 C76 107.4(2) . . . . ?
C61 C56 C57 C58 -4.9(2) . . . . ?
C61 C56 C57 C62 166.36(15) . . . . ?
C61 C71 C72 C73 175.6(2) . . . . ?
C61 C71 C72 C77 -1.9(3) . . . . ?
C61 C71 C76 C75 -174.1(2) . . . . ?
C61 C71 C76 C79 5.2(3) . . . . ?
C62 C57 C58 C59 -170.18(16) . . . . ?
C62 C63 C64 C65 -0.1(3) . . . . ?
C63 C62 C67 C66 -0.4(2) . . . . ?
C63 C62 C67 C70 176.53(15) . . . . ?
C63 C64 C65 C66 -0.2(3) . . . . ?
C63 C64 C65 C69 179.20(17) . . . . ?
C65 C66 C67 C62 0.2(2) . . . . ?
C65 C66 C67 C70 -176.85(16) . . . . ?
C67 C66 C65 C64 0.1(3) . . . . ?
C67 C66 C65 C69 -179.29(16) . . . . ?
C67 C62 C63 C64 0.4(2) . . . . ?
C67 C62 C63 C68 -177.80(16) . . . . ?
C68 C63 C64 C65 178.10(18) . . . . ?
C71 C72 C73 C74 -2.3(4) . . . . ?
C72 C71 C76 C75 -1.6(4) . . . . ?
C72 C71 C76 C79 177.7(2) . . . . ?
C72 C73 C74 C75 0.1(5) . . . . ?
C72 C73 C74 C78 179.1(3) . . . . ?
C73 C74 C75 C76 1.4(5) . . . . ?
C74 C75 C76 C71 -0.7(4) . . . . ?
C74 C75 C76 C79 -180.0(3) . . . . ?
C76 C71 C72 C73 3.1(4) . . . . ?
C76 C71 C72 C77 -174.4(2) . . . . ?
C77 C72 C73 C74 175.3(3) . . . . ?
C78 C74 C75 C76 -177.6(3) . . . . ?
C80 C81 C82 C83 1.4(3) . . . . ?
C80 C81 C86 C87 121.4(2) . . . . ?
C80 C81 C86 C91 -70.6(2) . . . . ?
C80 C85 C95 C96 86.6(2) . . . . ?
C80 C85 C95 C100 -96.4(2) . . . . ?
C81 C80 C85 C84 6.9(3) . . . . ?
C81 C80 C85 C95 -171.39(16) . . . . ?
C81 C82 C83 C84 2.9(3) . . . . ?
C81 C86 C87 C88 167.23(17) . . . . ?
C81 C86 C87 C92 -10.4(3) . . . . ?
C81 C86 C91 C90 -166.57(18) . . . . ?
C81 C86 C91 C94 11.5(3) . . . . ?
C82 C81 C86 C87 -69.0(2) . . . . ?
C82 C81 C86 C91 99.0(2) . . . . ?
C82 C83 C84 C85 -2.4(3) . . . . ?
C83 C84 C85 C80 -2.5(3) . . . . ?
C83 C84 C85 C95 175.94(18) . . . . ?
C84 C85 C95 C96 -91.7(2) . . . . ?
C84 C85 C95 C100 85.2(2) . . . . ?
C85 C80 C81 C82 -6.4(3) . . . . ?
C85 C80 C81 C86 163.05(17) . . . . ?
C85 C95 C96 C97 177.7(2) . . . . ?
C85 C95 C96 C101 -3.0(3) . . . . ?
C85 C95 C100 C99 -178.94(18) . . . . ?
C85 C95 C100 C103 -1.0(3) . . . . ?
C86 C81 C82 C83 -169.0(2) . . . . ?
C86 C87 C88 C89 -2.0(3) . . . . ?
C87 C86 C91 C90 1.5(3) . . . . ?
C87 C86 C91 C94 179.58(19) . . . . ?
C87 C88 C89 C90 3.3(3) . . . . ?
C87 C88 C89 C93 -175.9(2) . . . . ?
C88 C89 C90 C91 -2.3(3) . . . . ?
C89 C90 C91 C86 -0.1(3) . . . . ?
C89 C90 C91 C94 -178.2(2) . . . . ?
C91 C86 C87 C88 -0.5(3) . . . . ?
C91 C86 C87 C92 -178.13(18) . . . . ?
C92 C87 C88 C89 175.7(2) . . . . ?
C93 C89 C90 C91 177.0(2) . . . . ?
C95 C96 C97 C98 0.4(4) . . . . ?
C96 C95 C100 C99 -2.0(3) . . . . ?
C96 C95 C100 C103 175.9(2) . . . . ?
C96 C97 C98 C99 -0.2(3) . . . . ?
C96 C97 C98 C102 179.6(2) . . . . ?
C97 C98 C99 C100 -1.2(3) . . . . ?
C98 C99 C100 C95 2.3(3) . . . . ?
C98 C99 C100 C103 -175.6(2) . . . . ?
C100 C95 C96 C97 0.7(3) . . . . ?
C100 C95 C96 C101 -180.0(2) . . . . ?
C101 C96 C97 C98 -178.9(2) . . . . ?
C102 C98 C99 C100 179.0(2) . . . . ?
C104 Fe2 C54 O7 -93.64(14) . . . . ?
C104 Fe2 C54 C56 82.4(2) . . . . ?
C105 Fe2 C54 O7 76.38(18) . . . . ?
C105 Fe2 C54 C56 -107.5(2) . . . . ?
C106 Fe2 C54 O7 168.26(13) . . . . ?
C106 Fe2 C54 C56 -15.7(2) . . . . ?
C107 O11 C109 C110 174.33(18) . . . . ?
C109 O11 C107 C108 -178.14(17) . . . . ?
C111 O12 C113 C114 -176.5(5) . . . . ?
C113 O12 C111 C112 -179.9(5) . . . . ?

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

data_3Mes_CyH
_database_code_depnum_ccdc_archive 'CCDC 2334295'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLS
_nottingham_internal_coll_number 19492
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '6.00, 1.50'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   18/07/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 19/07/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 04/08/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 04/08/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 04/08/2023
_nottingham_internal_self_validation_date 04/08/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H100 Fe2 O8, C6 H12'
_chemical_formula_sum            'C106 H112 Fe2 O8'
_chemical_formula_weight         1625.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Fe2 O8'
_chemical_oxdiff_usercomment     
'FENCLS #19492 GVA-2076 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6674(3)
_cell_length_b                   13.2102(3)
_cell_length_c                   14.2164(3)
_cell_angle_alpha                67.027(2)
_cell_angle_beta                 83.240(2)
_cell_angle_gamma                84.686(2)
_cell_volume                     2172.22(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20780
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.5620
_cell_measurement_theta_min      4.6580
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -9 0.2738
-2 3 9 0.1991
8 0 0 0.0227
-8 0 0 0.0707
0 -8 0 0.1378
-7 0 -6 0.2135
3 7 -1 0.1018
-2 -7 1 0.1273
3 -1 8 0.1414
-1 2 -8 0.2074

_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0341 -3.8073 -9.1376 -0.1985 -0.8315 -0.5188
-2.0982 3.4776 8.5627 0.2226 0.9315 0.2875
8.1306 0.2337 -0.2906 -0.1504 -0.6259 0.7653
-8.1306 -0.2337 0.2906 0.1504 0.6259 -0.7653
-0.2416 -7.7331 0.4206 -0.9719 0.2325 -0.0379
-6.6946 -0.2963 -5.6413 0.2893 -0.0706 -0.9546
2.9936 6.9879 -1.0030 0.8328 -0.4743 0.2663
-1.9929 -6.9886 1.0027 -0.8561 0.4015 -0.1703
3.0122 -1.0075 7.9945 -0.4381 0.6031 0.7245
-1.0118 2.0044 -7.9954 0.5161 -0.7710 -0.5278

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.592
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.15
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -8.00   1.00    1.50    --  -42.12 125.00-150.00   81
  2  ω     -5.00  27.00   1.00    1.50    --  -42.12  19.00  90.00   32
  3  ω    -15.00  29.00   1.00    1.50    --  -42.12  38.00 120.00   44
  4  ω     28.00  55.00   1.00    1.50    --   42.12  38.00  30.00   27
  5  ω     11.00  36.00   1.00    1.50    --   42.12  76.00-127.00   25
  6  ω     11.00  42.00   1.00    1.50    --   42.12  81.00 112.53   31
  7  ω     18.00  46.00   1.00    1.50    --   42.12  57.00 -90.00   28
  8  ω      9.00  42.00   1.00    1.50    --   42.12  82.00 160.87   33
  9  ω     22.00  57.00   1.00    1.50    --   42.12  38.00-150.00   35
 10  ω     12.00  41.00   1.00    1.50    --   42.12  81.00 -75.84   29
 11  ω     53.00 111.00   1.00    1.50    --   42.12  69.00  87.68   58
 12  ω     13.00 106.00   1.00    1.50    --   42.12  68.00 -26.77   93
 13  ω     19.00  60.00   1.00    1.50    --   42.12  57.00  60.00   41
 14  ω     11.00  79.00   1.00    1.50    --   42.12 -99.00 120.00   68
 15  ω    -34.00  48.00   1.00    1.50    --   42.12 -19.00 -60.00   82
 16  ω     12.00  39.00   1.00    1.50    --   42.12  80.00  13.17   27
 17  ω     78.00 113.00   1.00    1.50    --   42.12  38.00  30.00   35
 18  ω     64.00  93.00   1.00    1.50    --   42.12  57.00 -90.00   29
 19  ω     13.00  39.00   1.00    1.50    --   42.12  69.00  87.68   26
 20  ω     74.00 164.00   1.00    6.00    --  101.44  63.00 -84.81   90
 21  ω     28.00 109.00   1.00    6.00    --  101.44-110.00 -65.78   81
 22  ω     76.00 102.00   1.00    6.00    --  101.44  57.00  84.67   26
 23  ω     74.00 102.00   1.00    6.00    --  101.44  63.00-140.58   28
 24  ω    130.00 156.00   1.00    6.00    --  101.44  54.00 144.60   26
 25  ω     83.00 113.00   1.00    6.00    --  101.44-125.00-150.00   30
 26  ω    107.00 171.00   1.00    6.00    --  101.44  63.00-140.58   64
 27  ω     75.00 118.00   1.00    6.00    --  101.44  60.00 104.94   43
 28  ω     29.00  90.00   1.00    6.00    --  101.44-125.00 -90.00   61
 29  ω     74.00 168.00   1.00    6.00    --  101.44  68.00 179.26   94
 30  ω     27.00 102.00   1.00    6.00    --  101.44 -77.00   0.00   75
 31  ω     77.00 105.00   1.00    6.00    --  101.44  54.00 144.60   28
 32  ω     73.00 172.00   1.00    6.00    --  101.44  68.00 -21.26   99
 33  ω    113.00 172.00   1.00    6.00    --  101.44  64.00  64.73   59
 34  ω     73.00 127.00   1.00    6.00    --  101.44  66.00-101.39   54
 35  ω     74.00 100.00   1.00    6.00    --  101.44  64.00  64.73   26
 36  ω     75.00 102.00   1.00    6.00    --  101.44  61.00-120.00   27
 37  ω     75.00 100.00   1.00    6.00    --  101.44  64.00 -77.90   25
 38  ω     78.00 114.00   1.00    6.00    --  101.44  45.00-177.33   36
 39  ω     21.00 107.00   1.00    6.00    --  101.44 -94.00 -30.00   86
 40  ω     75.00 101.00   1.00    6.00    --  101.44  61.00 -30.00   26
 41  ω     75.00 101.00   1.00    6.00    --  101.44  61.00 -60.00   26
 42  ω     76.00 101.00   1.00    6.00    --  101.44  61.00 150.00   25
 43  ω     76.00 133.00   1.00    6.00    --  101.44  61.00  30.00   57
 44  ω    148.00 173.00   1.00    6.00    --  101.44  70.00-170.79   25
 45  ω     30.00 111.00   1.00    6.00    --  101.44-125.00 150.00   81
 46  ω     72.00  98.00   1.00    6.00    --  101.44  70.00-170.79   26
 47  ω     74.00 100.00   1.00    6.00    --  101.44  62.00  17.02   26
 48  ω     32.00  91.00   1.00    6.00    --  101.44 -61.00 120.00   59
 49  ω     74.00 100.00   1.00    6.00    --  101.44  64.00   1.44   26
 50  ω     75.00 101.00   1.00    6.00    --  101.44  61.00-180.00   26
 51  ω     75.00 171.00   1.00    6.00    --  101.44  61.00 120.00   96
 52  ω     74.00 141.00   1.00    6.00    --  101.44  62.00  47.86   67
 53  ω     75.00 101.00   1.00    6.00    --  101.44  61.00  90.00   26
 54  ω     76.00 101.00   1.00    6.00    --  101.44  61.00-150.00   25
 55  ω     73.00 166.00   1.00    6.00    --  101.44  68.00 -49.41   93
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231696000
_diffrn_orient_matrix_UB_12      0.1247502000
_diffrn_orient_matrix_UB_13      -0.0303446000
_diffrn_orient_matrix_UB_21      -0.0727616000
_diffrn_orient_matrix_UB_22      -0.0223460000
_diffrn_orient_matrix_UB_23      0.1000373000
_diffrn_orient_matrix_UB_31      0.0959502000
_diffrn_orient_matrix_UB_32      0.0049054000
_diffrn_orient_matrix_UB_33      0.0550961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8225
_reflns_number_total             8472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0899
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B)
2.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C19(H19), C21(H21), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41919(2) 0.56213(2) 0.61616(2) 0.02217(7) Uani 1 1 d . . . . .
O1 O 0.26408(8) 0.54604(10) 0.70177(8) 0.0324(2) Uani 1 1 d . . . . .
O2 O 0.40350(8) 0.59512(10) 0.74564(8) 0.0323(2) Uani 1 1 d . . . . .
O3 O 0.37095(8) 0.59780(8) 0.48211(7) 0.0259(2) Uani 1 1 d . . . . .
O4 O 0.44857(8) 0.53186(8) 0.36751(8) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.30711(10) 0.56908(10) 0.76499(10) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.25108(10) 0.56256(10) 0.86584(10) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.24742(11) 0.45937(10) 0.94744(10) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.20354(12) 0.45357(11) 1.04372(10) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.201068 0.384194 1.099558 0.031 Uiso 1 1 calc R U . . .
C5 C 0.16340(13) 0.54742(12) 1.05936(11) 0.0296(3) Uani 1 1 d . . . . .
H5 H 0.135385 0.542709 1.125850 0.036 Uiso 1 1 calc R U . . .
C6 C 0.16436(12) 0.64849(12) 0.97724(11) 0.0279(3) Uani 1 1 d . . . . .
H6 H 0.135138 0.712469 0.987842 0.033 Uiso 1 1 calc R U . . .
C7 C 0.20750(11) 0.65779(10) 0.87931(10) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.28687(11) 0.35569(10) 0.93292(10) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.21648(11) 0.29807(11) 0.90578(10) 0.0241(3) Uani 1 1 d . . . . .
C10 C 0.25269(12) 0.19931(11) 0.89602(11) 0.0269(3) Uani 1 1 d . . . . .
H10 H 0.204885 0.159816 0.878094 0.032 Uiso 1 1 calc R U . . .
C11 C 0.35605(13) 0.15726(11) 0.91168(11) 0.0275(3) Uani 1 1 d . . . . .
C12 C 0.42452(12) 0.21566(11) 0.93881(11) 0.0276(3) Uani 1 1 d . . . . .
H12 H 0.495448 0.187034 0.950889 0.033 Uiso 1 1 calc R U . . .
C13 C 0.39213(11) 0.31514(11) 0.94885(10) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.10467(13) 0.34329(13) 0.88445(13) 0.0339(3) Uani 1 1 d . . . . .
H14A H 0.067545 0.351929 0.945567 0.051 Uiso 1 1 calc R U . . .
H14B H 0.067073 0.292410 0.866820 0.051 Uiso 1 1 calc R U . . .
H14C H 0.106483 0.415026 0.827051 0.051 Uiso 1 1 calc R U . . .
C15 C 0.39369(15) 0.05187(12) 0.89686(13) 0.0368(4) Uani 1 1 d . . . . .
H15A H 0.396289 -0.008971 0.963926 0.055 Uiso 1 1 calc R U . . .
H15B H 0.464896 0.060376 0.860173 0.055 Uiso 1 1 calc R U . . .
H15C H 0.344262 0.035977 0.856881 0.055 Uiso 1 1 calc R U . . .
C16 C 0.46907(12) 0.37920(12) 0.97456(12) 0.0304(3) Uani 1 1 d . . . . .
H16A H 0.444271 0.384684 1.040436 0.046 Uiso 1 1 calc R U . . .
H16B H 0.473213 0.453233 0.920760 0.046 Uiso 1 1 calc R U . . .
H16C H 0.539676 0.341280 0.979189 0.046 Uiso 1 1 calc R U . . .
C17 C 0.19925(11) 0.76730(10) 0.79172(10) 0.0214(3) Uani 1 1 d . . . . .
C18 C 0.27850(11) 0.84296(11) 0.76661(11) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.26469(13) 0.94644(11) 0.68840(12) 0.0290(3) Uani 1 1 d . . . . .
H19 H 0.318908 0.997525 0.670466 0.035 Uiso 1 1 calc R U . . .
C20 C 0.17341(13) 0.97637(11) 0.63621(12) 0.0307(3) Uani 1 1 d . . . . .
C21 C 0.09572(12) 0.90048(11) 0.66257(12) 0.0280(3) Uani 1 1 d . . . . .
H21 H 0.032806 0.920259 0.627703 0.034 Uiso 1 1 calc R U . . .
C22 C 0.10754(11) 0.79561(11) 0.73912(11) 0.0245(3) Uani 1 1 d . . . . .
C23 C 0.37658(13) 0.81455(12) 0.82402(12) 0.0305(3) Uani 1 1 d . . . . .
H23A H 0.357176 0.809907 0.894334 0.046 Uiso 1 1 calc R U . . .
H23B H 0.427907 0.871722 0.789528 0.046 Uiso 1 1 calc R U . . .
H23C H 0.408545 0.743511 0.825603 0.046 Uiso 1 1 calc R U . . .
C24 C 0.15899(18) 1.08956(13) 0.55319(16) 0.0480(5) Uani 1 1 d . . . . .
H24A H 0.130174 1.141750 0.584446 0.072 Uiso 1 1 calc R U . . .
H24B H 0.109540 1.087019 0.506166 0.072 Uiso 1 1 calc R U . . .
H24C H 0.227914 1.113295 0.515127 0.072 Uiso 1 1 calc R U . . .
C25 C 0.02176(13) 0.71439(13) 0.76408(13) 0.0348(3) Uani 1 1 d . . . . .
H25A H 0.051948 0.648486 0.752992 0.052 Uiso 1 1 calc R U . . .
H25B H -0.035810 0.748188 0.719509 0.052 Uiso 1 1 calc R U . . .
H25C H -0.006455 0.693857 0.835933 0.052 Uiso 1 1 calc R U . . .
C26 C 0.36800(10) 0.55931(10) 0.41403(9) 0.0192(3) Uani 1 1 d . . . . .
C27 C 0.25970(10) 0.54370(10) 0.38951(9) 0.0194(2) Uani 1 1 d . . . . .
C28 C 0.18483(10) 0.63197(10) 0.35302(10) 0.0206(3) Uani 1 1 d . . . . .
C29 C 0.08411(11) 0.61028(12) 0.33751(11) 0.0264(3) Uani 1 1 d . . . . .
H29 H 0.033108 0.669595 0.312007 0.032 Uiso 1 1 calc R U . . .
C30 C 0.05678(12) 0.50359(12) 0.35862(12) 0.0299(3) Uani 1 1 d . . . . .
H30 H -0.012617 0.490048 0.348725 0.036 Uiso 1 1 calc R U . . .
C31 C 0.13171(12) 0.41705(11) 0.39425(11) 0.0272(3) Uani 1 1 d . . . . .
H31 H 0.113333 0.344130 0.408266 0.033 Uiso 1 1 calc R U . . .
C32 C 0.23323(11) 0.43558(10) 0.40970(10) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.21024(10) 0.74966(10) 0.32309(10) 0.0203(3) Uani 1 1 d . . . . .
C34 C 0.17305(11) 0.80599(11) 0.38703(11) 0.0242(3) Uani 1 1 d . . . . .
C35 C 0.18870(12) 0.91834(12) 0.35215(12) 0.0287(3) Uani 1 1 d . . . . .
H35 H 0.162608 0.957136 0.394755 0.034 Uiso 1 1 calc R U . . .
C36 C 0.24144(12) 0.97519(11) 0.25676(12) 0.0299(3) Uani 1 1 d . . . . .
C37 C 0.27979(12) 0.91721(12) 0.19598(11) 0.0283(3) Uani 1 1 d . . . . .
H37 H 0.317410 0.954718 0.131328 0.034 Uiso 1 1 calc R U . . .
C38 C 0.26451(11) 0.80461(11) 0.22743(11) 0.0236(3) Uani 1 1 d . . . . .
C39 C 0.11894(14) 0.74579(13) 0.49208(12) 0.0346(3) Uani 1 1 d . . . . .
H39A H 0.053775 0.715288 0.485636 0.052 Uiso 1 1 calc R U . . .
H39B H 0.100907 0.797012 0.526858 0.052 Uiso 1 1 calc R U . . .
H39C H 0.166906 0.685887 0.532134 0.052 Uiso 1 1 calc R U . . .
C40 C 0.25644(17) 1.09743(13) 0.21991(16) 0.0468(4) Uani 1 1 d . . . . .
H40A H 0.224492 1.124506 0.272464 0.070 Uiso 1 1 calc R U . . .
H40B H 0.332631 1.110680 0.207046 0.070 Uiso 1 1 calc R U . . .
H40C H 0.221893 1.136256 0.156369 0.070 Uiso 1 1 calc R U . . .
C41 C 0.30404(13) 0.74438(13) 0.15812(11) 0.0319(3) Uani 1 1 d . . . . .
H41A H 0.369137 0.700160 0.182346 0.048 Uiso 1 1 calc R U . . .
H41B H 0.319262 0.797825 0.087975 0.048 Uiso 1 1 calc R U . . .
H41C H 0.249405 0.696038 0.159021 0.048 Uiso 1 1 calc R U . . .
C42 C 0.31309(11) 0.34192(10) 0.45054(10) 0.0223(3) Uani 1 1 d . . . . .
C43 C 0.37393(11) 0.30049(11) 0.38327(11) 0.0235(3) Uani 1 1 d . . . . .
C44 C 0.45340(12) 0.21882(12) 0.42129(12) 0.0306(3) Uani 1 1 d . . . . .
H44 H 0.494721 0.190355 0.376027 0.037 Uiso 1 1 calc R U . . .
C45 C 0.47367(13) 0.17795(12) 0.52403(13) 0.0353(4) Uani 1 1 d . . . . .
C46 C 0.41156(14) 0.21889(12) 0.58919(12) 0.0354(4) Uani 1 1 d . . . . .
H46 H 0.424555 0.191008 0.659524 0.042 Uiso 1 1 calc R U . . .
C47 C 0.33029(13) 0.29996(11) 0.55491(11) 0.0294(3) Uani 1 1 d . . . . .
C48 C 0.35495(13) 0.34455(12) 0.27144(11) 0.0289(3) Uani 1 1 d . . . . .
H48A H 0.281644 0.332146 0.264628 0.043 Uiso 1 1 calc R U . . .
H48B H 0.404519 0.306531 0.236259 0.043 Uiso 1 1 calc R U . . .
H48C H 0.366345 0.423652 0.240640 0.043 Uiso 1 1 calc R U . . .
C49 C 0.56177(17) 0.09124(17) 0.56302(19) 0.0576(6) Uani 1 1 d . . . . .
H49A H 0.533045 0.018012 0.588247 0.086 Uiso 1 1 calc R U . . .
H49B H 0.592018 0.101207 0.619000 0.086 Uiso 1 1 calc R U . . .
H49C H 0.617460 0.098189 0.507134 0.086 Uiso 1 1 calc R U . . .
C50 C 0.26089(18) 0.33719(14) 0.62984(12) 0.0447(4) Uani 1 1 d . . . . .
H50A H 0.237152 0.414482 0.595348 0.067 Uiso 1 1 calc R U . . .
H50B H 0.301470 0.329543 0.687043 0.067 Uiso 1 1 calc R U . . .
H50C H 0.198804 0.291837 0.655993 0.067 Uiso 1 1 calc R U . . .
C51 C 0.08128(15) 0.91126(15) 0.03512(14) 0.0423(4) Uani 1 1 d . . . . .
H51A H 0.100427 0.831724 0.069045 0.051 Uiso 1 1 calc R U . . .
H51B H 0.148024 0.951015 0.013802 0.051 Uiso 1 1 calc R U . . .
C52 C 0.02418(16) 0.93070(14) -0.06017(14) 0.0414(4) Uani 1 1 d . . . . .
H52A H 0.073159 0.908979 -0.109466 0.050 Uiso 1 1 calc R U . . .
H52B H -0.037913 0.884014 -0.040130 0.050 Uiso 1 1 calc R U . . .
C53 C -0.01294(13) 1.05013(13) -0.11129(13) 0.0344(3) Uani 1 1 d . . . . .
H53A H -0.054617 1.059043 -0.168973 0.041 Uiso 1 1 calc R U . . .
H53B H 0.049602 1.096013 -0.139406 0.041 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 2.1679(10) . ?
Fe1 O2 2.0351(10) . ?
Fe1 O3 1.9358(10) . ?
Fe1 O4 1.9704(10) 2_666 ?
Fe1 C1 2.4334(13) . ?
O1 C1 1.2478(17) . ?
O2 C1 1.2687(17) . ?
O3 C26 1.2620(16) . ?
O4 C26 1.2531(16) . ?
C1 C2 1.4974(17) . ?
C2 C3 1.4039(18) . ?
C2 C7 1.3994(18) . ?
C3 C4 1.3912(19) . ?
C3 C8 1.4960(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3970(19) . ?
C7 C17 1.5003(18) . ?
C8 C9 1.400(2) . ?
C8 C13 1.400(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.503(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 C12 1.390(2) . ?
C11 C15 1.5141(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3958(19) . ?
C13 C16 1.509(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(2) . ?
C17 C22 1.398(2) . ?
C18 C19 1.3966(19) . ?
C18 C23 1.505(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 C21 1.384(2) . ?
C20 C24 1.511(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(2) . ?
C22 C25 1.512(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.5057(18) . ?
C27 C28 1.4025(18) . ?
C27 C32 1.4075(18) . ?
C28 C29 1.393(2) . ?
C28 C33 1.4987(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(2) . ?
C32 C42 1.4957(19) . ?
C33 C34 1.4015(19) . ?
C33 C38 1.3967(19) . ?
C34 C35 1.395(2) . ?
C34 C39 1.505(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(2) . ?
C36 C37 1.385(2) . ?
C36 C40 1.514(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.4013(19) . ?
C38 C41 1.509(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.402(2) . ?
C42 C47 1.403(2) . ?
C43 C44 1.393(2) . ?
C43 C48 1.505(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(2) . ?
C45 C46 1.382(3) . ?
C45 C49 1.509(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(2) . ?
C47 C50 1.503(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.533(2) . ?
C51 C53 1.520(2) 2_575 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.512(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 C1 30.78(4) . . ?
O2 Fe1 O1 62.12(4) . . ?
O2 Fe1 C1 31.41(4) . . ?
O3 Fe1 O1 97.63(4) . . ?
O3 Fe1 O2 146.57(5) . . ?
O3 Fe1 O4 110.47(4) . 2_666 ?
O3 Fe1 C1 124.99(4) . . ?
O4 Fe1 O1 134.13(4) 2_666 . ?
O4 Fe1 O2 102.26(4) 2_666 . ?
O4 Fe1 C1 120.89(4) 2_666 . ?
C1 O1 Fe1 86.45(8) . . ?
C1 O2 Fe1 91.88(8) . . ?
C26 O3 Fe1 142.30(9) . . ?
C26 O4 Fe1 144.80(9) . 2_666 ?
O1 C1 Fe1 62.77(7) . . ?
O1 C1 O2 119.28(12) . . ?
O1 C1 C2 122.66(12) . . ?
O2 C1 Fe1 56.71(7) . . ?
O2 C1 C2 118.01(12) . . ?
C2 C1 Fe1 171.38(9) . . ?
C3 C2 C1 118.31(11) . . ?
C7 C2 C1 120.65(11) . . ?
C7 C2 C3 120.99(12) . . ?
C2 C3 C8 121.79(11) . . ?
C4 C3 C2 118.84(12) . . ?
C4 C3 C8 119.35(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.96(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.58(13) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.20(13) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C17 122.51(12) . . ?
C6 C7 C2 118.34(12) . . ?
C6 C7 C17 119.04(12) . . ?
C9 C8 C3 119.18(12) . . ?
C9 C8 C13 120.32(12) . . ?
C13 C8 C3 120.47(12) . . ?
C8 C9 C14 120.65(12) . . ?
C10 C9 C8 118.91(13) . . ?
C10 C9 C14 120.42(13) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.93(14) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.19(13) . . ?
C10 C11 C15 120.51(14) . . ?
C12 C11 C15 121.28(14) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.94(14) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C16 120.33(12) . . ?
C12 C13 C8 118.69(13) . . ?
C12 C13 C16 120.98(13) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C7 120.98(13) . . ?
C22 C17 C7 118.78(12) . . ?
C22 C17 C18 120.12(12) . . ?
C17 C18 C23 120.73(12) . . ?
C19 C18 C17 119.10(13) . . ?
C19 C18 C23 120.16(13) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.50(14) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C24 120.70(15) . . ?
C21 C20 C19 118.48(13) . . ?
C21 C20 C24 120.81(15) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.64(14) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C25 120.90(13) . . ?
C21 C22 C17 119.14(13) . . ?
C21 C22 C25 119.96(14) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C27 117.03(11) . . ?
O4 C26 O3 124.44(13) . . ?
O4 C26 C27 118.52(12) . . ?
C28 C27 C26 121.95(11) . . ?
C28 C27 C32 120.39(12) . . ?
C32 C27 C26 117.58(11) . . ?
C27 C28 C33 123.03(12) . . ?
C29 C28 C27 118.69(12) . . ?
C29 C28 C33 118.15(12) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.32(13) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.44(13) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.88(13) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C42 119.86(12) . . ?
C31 C32 C27 119.28(13) . . ?
C31 C32 C42 120.83(12) . . ?
C34 C33 C28 120.28(12) . . ?
C38 C33 C28 119.08(12) . . ?
C38 C33 C34 120.47(12) . . ?
C33 C34 C39 120.53(12) . . ?
C35 C34 C33 118.76(13) . . ?
C35 C34 C39 120.70(13) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.85(13) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C40 120.97(15) . . ?
C37 C36 C35 118.33(13) . . ?
C37 C36 C40 120.69(15) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.67(13) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C37 118.88(13) . . ?
C33 C38 C41 120.61(12) . . ?
C37 C38 C41 120.50(13) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C32 119.69(12) . . ?
C43 C42 C47 120.50(13) . . ?
C47 C42 C32 119.73(13) . . ?
C42 C43 C48 120.64(12) . . ?
C44 C43 C42 118.92(13) . . ?
C44 C43 C48 120.43(13) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.55(15) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C49 120.63(18) . . ?
C46 C45 C44 118.47(14) . . ?
C46 C45 C49 120.91(17) . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.08(14) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C50 121.44(14) . . ?
C46 C47 C42 118.45(14) . . ?
C46 C47 C50 120.07(14) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C53 C51 H51A 109.2 2_575 . ?
C53 C51 H51B 109.2 2_575 . ?
C53 C51 C52 112.18(15) 2_575 . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.32(14) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C53 H53A 109.5 2_575 . ?
C51 C53 H53B 109.5 2_575 . ?
C52 C53 C51 110.69(15) . 2_575 ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 O2 4.96(12) . . . . ?
Fe1 O1 C1 C2 -172.26(11) . . . . ?
Fe1 O2 C1 O1 -5.27(13) . . . . ?
Fe1 O2 C1 C2 172.08(10) . . . . ?
Fe1 O3 C26 O4 -61.3(2) . . . . ?
Fe1 O3 C26 C27 117.43(14) . . . . ?
Fe1 O4 C26 O3 56.7(2) 2_666 . . . ?
Fe1 O4 C26 C27 -121.97(15) 2_666 . . . ?
O1 C1 C2 C3 81.72(17) . . . . ?
O1 C1 C2 C7 -100.92(16) . . . . ?
O2 C1 C2 C3 -95.53(15) . . . . ?
O2 C1 C2 C7 81.83(17) . . . . ?
O3 C26 C27 C28 60.07(16) . . . . ?
O3 C26 C27 C32 -116.58(13) . . . . ?
O4 C26 C27 C28 -121.14(13) . . . . ?
O4 C26 C27 C32 62.21(16) . . . . ?
C1 C2 C3 C4 174.66(13) . . . . ?
C1 C2 C3 C8 -6.88(19) . . . . ?
C1 C2 C7 C6 -174.47(13) . . . . ?
C1 C2 C7 C17 9.5(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C8 C9 -89.35(16) . . . . ?
C2 C3 C8 C13 92.30(16) . . . . ?
C2 C7 C17 C18 -94.22(17) . . . . ?
C2 C7 C17 C22 89.65(17) . . . . ?
C3 C2 C7 C6 2.8(2) . . . . ?
C3 C2 C7 C17 -173.21(13) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C3 C8 C9 C10 -177.67(12) . . . . ?
C3 C8 C9 C14 4.10(19) . . . . ?
C3 C8 C13 C12 177.26(12) . . . . ?
C3 C8 C13 C16 -3.77(19) . . . . ?
C4 C3 C8 C9 89.10(16) . . . . ?
C4 C3 C8 C13 -89.25(16) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C5 C6 C7 C17 175.49(14) . . . . ?
C6 C7 C17 C18 89.78(17) . . . . ?
C6 C7 C17 C22 -86.34(17) . . . . ?
C7 C2 C3 C4 -2.7(2) . . . . ?
C7 C2 C3 C8 175.77(13) . . . . ?
C7 C17 C18 C19 -176.28(12) . . . . ?
C7 C17 C18 C23 2.64(19) . . . . ?
C7 C17 C22 C21 175.29(12) . . . . ?
C7 C17 C22 C25 -4.75(19) . . . . ?
C8 C3 C4 C5 -178.11(14) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C8 C13 C12 -1.07(19) . . . . ?
C9 C8 C13 C16 177.90(12) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C9 C10 C11 C15 -177.88(13) . . . . ?
C10 C11 C12 C13 -1.0(2) . . . . ?
C11 C12 C13 C8 1.3(2) . . . . ?
C11 C12 C13 C16 -177.71(13) . . . . ?
C13 C8 C9 C10 0.68(19) . . . . ?
C13 C8 C9 C14 -177.55(13) . . . . ?
C14 C9 C10 C11 177.78(13) . . . . ?
C15 C11 C12 C13 177.46(13) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 C21 -0.9(2) . . . . ?
C18 C17 C22 C25 179.09(13) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C18 C19 C20 C24 178.80(15) . . . . ?
C19 C20 C21 C22 -0.4(2) . . . . ?
C20 C21 C22 C17 1.2(2) . . . . ?
C20 C21 C22 C25 -178.77(14) . . . . ?
C22 C17 C18 C19 -0.2(2) . . . . ?
C22 C17 C18 C23 178.71(12) . . . . ?
C23 C18 C19 C20 -177.91(14) . . . . ?
C24 C20 C21 C22 -179.92(15) . . . . ?
C26 C27 C28 C29 -176.41(12) . . . . ?
C26 C27 C28 C33 7.84(19) . . . . ?
C26 C27 C32 C31 175.95(12) . . . . ?
C26 C27 C32 C42 -2.10(18) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C27 C28 C33 C34 -105.35(15) . . . . ?
C27 C28 C33 C38 79.38(17) . . . . ?
C27 C32 C42 C43 -98.23(15) . . . . ?
C27 C32 C42 C47 78.57(17) . . . . ?
C28 C27 C32 C31 -0.75(19) . . . . ?
C28 C27 C32 C42 -178.80(12) . . . . ?
C28 C29 C30 C31 -1.1(2) . . . . ?
C28 C33 C34 C35 -173.48(13) . . . . ?
C28 C33 C34 C39 7.6(2) . . . . ?
C28 C33 C38 C37 174.40(12) . . . . ?
C28 C33 C38 C41 -4.3(2) . . . . ?
C29 C28 C33 C34 78.88(17) . . . . ?
C29 C28 C33 C38 -96.39(16) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C30 C31 C32 C27 0.5(2) . . . . ?
C30 C31 C32 C42 178.50(13) . . . . ?
C31 C32 C42 C43 83.75(17) . . . . ?
C31 C32 C42 C47 -99.45(16) . . . . ?
C32 C27 C28 C29 0.14(19) . . . . ?
C32 C27 C28 C33 -175.60(12) . . . . ?
C32 C42 C43 C44 175.28(12) . . . . ?
C32 C42 C43 C48 -3.84(19) . . . . ?
C32 C42 C47 C46 -174.65(13) . . . . ?
C32 C42 C47 C50 7.7(2) . . . . ?
C33 C28 C29 C30 176.73(13) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C34 C33 C38 C37 -0.9(2) . . . . ?
C34 C33 C38 C41 -179.61(13) . . . . ?
C34 C35 C36 C37 -0.5(2) . . . . ?
C34 C35 C36 C40 179.28(15) . . . . ?
C35 C36 C37 C38 1.4(2) . . . . ?
C36 C37 C38 C33 -0.8(2) . . . . ?
C36 C37 C38 C41 177.99(14) . . . . ?
C38 C33 C34 C35 1.7(2) . . . . ?
C38 C33 C34 C39 -177.22(13) . . . . ?
C39 C34 C35 C36 177.92(14) . . . . ?
C40 C36 C37 C38 -178.38(15) . . . . ?
C42 C43 C44 C45 -0.2(2) . . . . ?
C43 C42 C47 C46 2.1(2) . . . . ?
C43 C42 C47 C50 -175.50(14) . . . . ?
C43 C44 C45 C46 1.1(2) . . . . ?
C43 C44 C45 C49 -178.65(15) . . . . ?
C44 C45 C46 C47 -0.5(2) . . . . ?
C45 C46 C47 C42 -1.1(2) . . . . ?
C45 C46 C47 C50 176.52(15) . . . . ?
C47 C42 C43 C44 -1.5(2) . . . . ?
C47 C42 C43 C48 179.39(13) . . . . ?
C48 C43 C44 C45 178.96(13) . . . . ?
C49 C45 C46 C47 179.31(16) . . . . ?
C51 C52 C53 C51 -54.5(2) . . . 2_575 ?
C53 C51 C52 C53 55.3(2) 2_575 . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_2Mes_nosolv2
_database_code_depnum_ccdc_archive 'CCDC 2334292'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLN
_nottingham_internal_coll_number 19411
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '16.00, 4.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   01/04/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 06/04/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user ?
_nottingham_internal_refinement_date ?
_nottingham_internal_refinement_user ?
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 O2'
_chemical_formula_sum            'C52 H50 O2'
_chemical_formula_weight         706.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 O2'
_chemical_oxdiff_usercomment     
'FENCLN #19411 MM-899 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.8916(6)
_cell_length_b                   16.8787(6)
_cell_length_c                   13.6585(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4124.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35033
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.9580
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 1 4 0.0433
10 -1 -4 0.0203
-3 2 -8 0.0427
3 -2 8 0.0427
-2 7 6 0.0262
2 -7 -6 0.0262
1 -4 8 0.0360

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.1550 0.9970 4.1510 -0.9511 0.1026 -0.2914
10.1550 -0.9970 -4.1510 0.9511 -0.1026 0.2914
-3.2008 1.7937 -8.3668 0.4616 -0.0495 -0.8857
3.2008 -1.7937 8.3668 -0.4616 0.0495 0.8857
-1.7295 7.2520 6.4639 -0.5632 0.7794 0.2746
1.7295 -7.2520 -6.4639 0.5632 -0.7794 -0.2746
1.3609 -4.1723 8.1002 -0.5714 -0.1837 0.7999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38007
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -19.00   0.50    4.00    --    0.00 -61.00 118.00   54
  2  ω     29.00  65.00   0.50    4.00    --    0.00  61.00-102.00   72
  3  ω     72.00 148.00   0.50   16.00    --   98.30  61.00-102.00  152
  4  ω     10.00 125.00   0.50   16.00    --   98.30 -61.00 118.00  230
  5  ω    -30.00  31.00   0.50    4.00    --    0.00 -82.00 -90.00  122
  6  ω    -88.00  22.00   0.50    4.00    --    0.00 -38.00-150.00  220
  7  ω      7.00  33.00   0.50    4.00    --    0.00 -82.00 150.00   52
  8  ω    -88.00 -39.00   0.50    4.00    --    0.00 -38.00 -60.00   98
  9  ω    -66.00 -39.00   0.50    4.00    --    0.00 -38.00 -30.00   54
 10  ω     18.00  45.00   0.50    4.00    --    0.00  19.00-180.00   54
 11  ω    -29.00  13.00   0.50    4.00    --    0.00  19.00-180.00   84
 12  ω    -23.00   4.00   0.50    4.00    --    0.00 -82.00 150.00   54
 13  ω    -32.00  31.00   0.50    4.00    --    0.00 -82.00  30.00  126
 14  ω    -61.00  23.00   0.50    4.00    --    0.00 -38.00  90.00  168
 15  ω    -31.00  22.00   0.50    4.00    --    0.00 -38.00 -60.00  106
 16  ω    -13.00  22.00   0.50    4.00    --    0.00 -38.00 -30.00   70
 17  ω    -26.00  33.00   0.50    4.00    --    0.00 -82.00 -60.00  118
 18  ω    -35.00  31.00   0.50    4.00    --    0.00 -77.00  60.00  132
 19  ω     72.00 134.00   0.50   16.00    --   98.30  59.00 112.21  124
 20  ω    153.00 187.00   0.50   16.00    --   98.30  67.00   4.92   68
 21  ω     72.00  98.00   0.50   16.00    --   98.30  60.00-124.60   52
 22  ω     70.00 149.00   0.50   16.00    --   98.30  67.00   4.92  158
 23  ω     72.00 165.00   0.50   16.00    --   98.30  61.00 -90.00  186
 24  ω     72.00 102.00   0.50   16.00    --   98.30  61.00 -30.00   60
 25  ω     45.00 131.00   0.50   16.00    --   98.30 -82.00 120.00  172
 26  ω    101.00 131.00   0.50   16.00    --   98.30  67.00  83.47   60
 27  ω     40.00 101.00   0.50   16.00    --   98.30 -82.00  90.00  122
 28  ω     72.00 188.00   0.50   16.00    --   98.30  61.00  30.00  232
 29  ω     70.00  96.00   0.50   16.00    --   98.30  67.00  83.47   52
 30  ω     76.00 108.00   0.50   16.00    --   98.30  45.00-120.00   64
 31  ω     72.00  98.00   0.50   16.00    --   98.30  61.00-113.63   52
 32  ω     73.00  98.00   0.50   16.00    --   98.30  61.00 120.00   50
 33  ω     69.00  95.00   0.50   16.00    --   98.30  70.00 157.93   52
 34  ω     10.00  36.00   0.50   16.00    --   98.30 -82.00-150.00   52
 35  ω    112.00 139.00   0.50   16.00    --   98.30  67.00  69.59   54
 36  ω    134.00 160.00   0.50   16.00    --   98.30  68.00 -56.61   52
 37  ω     72.00  98.00   0.50   16.00    --   98.30  60.00 103.66   52
 38  ω     70.00  96.00   0.50   16.00    --   98.30  68.00 -56.61   52
 39  ω     70.00  96.00   0.50   16.00    --   98.30  67.00  69.59   52
 40  ω    163.00 188.00   0.50   16.00    --   98.30  60.00  23.91   50
 41  ω     72.00  98.00   0.50   16.00    --   98.30  60.00  23.91   52
 42  ω     50.00 123.00   0.50   16.00    --   98.30 -82.00   0.00  146
 43  ω     69.00  95.00   0.50   16.00    --   98.30  72.00 -36.36   52
 44  ω    157.00 183.00   0.50   16.00    --   98.30  60.00 103.66   52
 45  ω     70.00  96.00   0.50   16.00    --   98.30  68.00-179.12   52
 46  ω    162.00 188.00   0.50   16.00    --   98.30  68.00-179.12   52
 47  ω     70.00 108.00   0.50   16.00    --   98.30  68.00 -49.90   76
 48  ω     69.00  95.00   0.50   16.00    --   98.30  70.00 -69.33   52
 49  ω     35.00 131.00   0.50   16.00    --   98.30 -82.00 -90.00  192
 50  ω     68.00  94.00   0.50   16.00    --   98.30  74.00-121.67   52
 51  ω    149.00 182.00   0.50   16.00    --   98.30  60.00 137.97   66
 52  ω     70.00  96.00   0.50   16.00    --   98.30  67.00  59.61   52
 53  ω     72.00  99.00   0.50   16.00    --   98.30  61.00-150.00   54
 54  ω     71.00 181.00   0.50   16.00    --   98.30  64.00 155.91  220
 55  ω     71.00  97.00   0.50   16.00    --   98.30  64.00 -76.99   52
 56  ω     71.00 187.00   0.50   16.00    --   98.30  64.00 -71.54  232
 57  ω     39.00 131.00   0.50   16.00    --   98.30 -82.00-150.00  184
 58  ω     74.00 180.00   0.50   16.00    --   98.30  53.00  -4.16  212
 59  ω     72.00  98.00   0.50   16.00    --   98.30  60.00  -0.88   52
 60  ω     72.00  99.00   0.50   16.00    --   98.30  59.00-156.56   54
 61  ω     69.00  94.00   0.50   16.00    --   98.30  74.00  27.98   50
 62  ω     73.00  99.00   0.50   16.00    --   98.30  57.00  46.52   52
 63  ω     72.00 117.00   0.50   16.00    --   98.30  61.00 150.00   90
 64  ω    122.00 148.00   0.50   16.00    --   98.30  61.00 150.00   52
 65  ω     72.00  98.00   0.50   16.00    --   98.30  62.00 141.52   52
 66  ω     73.00  99.00   0.50   16.00    --   98.30  56.00  64.84   52
 67  ω    138.00 188.00   0.50   16.00    --   98.30  59.00 112.21  100
 68  ω     72.00  98.00   0.50   16.00    --   98.30  60.00 137.97   52
 69  ω     72.00 187.00   0.50   16.00    --   98.30  61.00-180.00  230
 70  ω     75.00 188.00   0.50   16.00    --   98.30  36.00  86.97  226
 71  ω     13.00  39.00   0.50   16.00    --   98.30 -82.00 120.00   52
 72  ω     69.00  95.00   0.50   16.00    --   98.30  72.00-160.05   52
 73  ω    116.00 180.00   0.50   16.00    --   98.30  72.00-160.05  128
 74  ω     10.00 132.00   0.50   16.00    --   98.30 -82.00 -60.00  244
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625351000
_diffrn_orient_matrix_UB_12      0.0065039000
_diffrn_orient_matrix_UB_13      -0.0776969000
_diffrn_orient_matrix_UB_21      0.0077450000
_diffrn_orient_matrix_UB_22      0.0895667000
_diffrn_orient_matrix_UB_23      0.0221568000
_diffrn_orient_matrix_UB_31      0.0592458000
_diffrn_orient_matrix_UB_32      -0.0186070000
_diffrn_orient_matrix_UB_33      0.0792064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MicroMax 007 HF'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                6353
_reflns_number_total             7223
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1348
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C51(H51A,H51B,H51C)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C22(H22), C24(H24), C31(H31),
 C32(H32), C33(H33), C37(H37), C39(H39), C46(H46), C48(H48)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.60462(12) 0.37742(13) 0.47634(17) 0.0473(5) Uani 1 1 d . . . . .
O2 O 0.85615(12) 0.37201(15) 0.52563(18) 0.0511(6) Uani 1 1 d . . . . .
C1 C 0.67205(16) 0.37446(17) 0.4889(2) 0.0375(6) Uani 1 1 d . . . . .
C2 C 0.72140(16) 0.36855(16) 0.5757(2) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.78890(16) 0.37175(17) 0.5127(2) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.73911(16) 0.37523(16) 0.4254(2) 0.0365(6) Uani 1 1 d . . . . .
C5 C 0.70779(16) 0.36223(16) 0.6807(2) 0.0353(6) Uani 1 1 d . . . . .
C6 C 0.74085(17) 0.41738(17) 0.7448(2) 0.0390(6) Uani 1 1 d . . . . .
C7 C 0.72577(19) 0.41174(19) 0.8447(2) 0.0450(7) Uani 1 1 d . . . . .
H7 H 0.748524 0.448069 0.888622 0.054 Uiso 1 1 calc R U . . .
C8 C 0.67809(19) 0.35393(19) 0.8809(2) 0.0472(7) Uani 1 1 d . . . . .
H8 H 0.667194 0.351866 0.948946 0.057 Uiso 1 1 calc R U . . .
C9 C 0.64618(18) 0.29888(18) 0.8173(2) 0.0422(7) Uani 1 1 d . . . . .
H9 H 0.614150 0.258980 0.842709 0.051 Uiso 1 1 calc R U . . .
C10 C 0.66048(15) 0.30139(16) 0.7171(2) 0.0370(6) Uani 1 1 d . . . . .
C11 C 0.78843(17) 0.48341(17) 0.7052(2) 0.0394(6) Uani 1 1 d . . . . .
C12 C 0.86690(18) 0.47972(19) 0.7130(2) 0.0447(7) Uani 1 1 d . . . . .
C13 C 0.90899(19) 0.5411(2) 0.6731(3) 0.0523(8) Uani 1 1 d . . . . .
H13 H 0.961924 0.539091 0.677866 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8755(2) 0.6057(2) 0.6261(3) 0.0564(9) Uani 1 1 d . . . . .
C15 C 0.7981(2) 0.6085(2) 0.6218(3) 0.0527(8) Uani 1 1 d . . . . .
H15 H 0.775167 0.652843 0.591183 0.063 Uiso 1 1 calc R U . . .
C16 C 0.75243(19) 0.54918(18) 0.6605(2) 0.0447(7) Uani 1 1 d . . . . .
C17 C 0.90466(19) 0.4095(2) 0.7601(3) 0.0517(8) Uani 1 1 d . . . . .
H17A H 0.958944 0.417241 0.759065 0.078 Uiso 1 1 calc R U . . .
H17B H 0.891933 0.361268 0.723872 0.078 Uiso 1 1 calc R U . . .
H17C H 0.887649 0.404449 0.828032 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9224(3) 0.6712(3) 0.5817(4) 0.0773(13) Uani 1 1 d . . . . .
H18A H 0.900796 0.687215 0.518756 0.116 Uiso 1 1 calc R U . . .
H18B H 0.973536 0.652117 0.571369 0.116 Uiso 1 1 calc R U . . .
H18C H 0.923242 0.716806 0.626118 0.116 Uiso 1 1 calc R U . . .
C19 C 0.6690(2) 0.55640(19) 0.6564(3) 0.0510(8) Uani 1 1 d . . . . .
H19A H 0.655330 0.610635 0.638080 0.076 Uiso 1 1 calc R U . . .
H19B H 0.647858 0.543982 0.720833 0.076 Uiso 1 1 calc R U . . .
H19C H 0.649157 0.519293 0.607720 0.076 Uiso 1 1 calc R U . . .
C20 C 0.63328(16) 0.23505(16) 0.6534(2) 0.0365(6) Uani 1 1 d . . . . .
C21 C 0.55732(16) 0.22873(17) 0.6284(2) 0.0390(6) Uani 1 1 d . . . . .
C22 C 0.53385(17) 0.16237(19) 0.5751(2) 0.0430(7) Uani 1 1 d . . . . .
H22 H 0.482958 0.158524 0.555886 0.052 Uiso 1 1 calc R U . . .
C23 C 0.58290(18) 0.10196(17) 0.5497(2) 0.0424(7) Uani 1 1 d . . . . .
C24 C 0.65755(19) 0.10905(18) 0.5767(2) 0.0422(7) Uani 1 1 d . . . . .
H24 H 0.691226 0.067566 0.560415 0.051 Uiso 1 1 calc R U . . .
C25 C 0.68453(17) 0.17491(17) 0.6267(2) 0.0387(6) Uani 1 1 d . . . . .
C26 C 0.50170(17) 0.29122(19) 0.6577(3) 0.0472(7) Uani 1 1 d . . . . .
H26A H 0.490699 0.286286 0.727742 0.071 Uiso 1 1 calc R U . . .
H26B H 0.455550 0.284268 0.620030 0.071 Uiso 1 1 calc R U . . .
H26C H 0.522605 0.343809 0.644505 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5563(2) 0.0310(2) 0.4910(3) 0.0535(8) Uani 1 1 d . . . . .
H27A H 0.501880 0.026171 0.496890 0.080 Uiso 1 1 calc R U . . .
H27B H 0.580057 -0.017198 0.516099 0.080 Uiso 1 1 calc R U . . .
H27C H 0.569713 0.038193 0.421975 0.080 Uiso 1 1 calc R U . . .
C28 C 0.76679(17) 0.1806(2) 0.6532(3) 0.0453(7) Uani 1 1 d . . . . .
H28A H 0.792376 0.215033 0.606201 0.068 Uiso 1 1 calc R U . . .
H28B H 0.789224 0.127633 0.651432 0.068 Uiso 1 1 calc R U . . .
H28C H 0.771855 0.202740 0.719227 0.068 Uiso 1 1 calc R U . . .
C29 C 0.75198(16) 0.37664(16) 0.3205(2) 0.0365(6) Uani 1 1 d . . . . .
C30 C 0.79867(16) 0.31840(17) 0.2777(2) 0.0387(6) Uani 1 1 d . . . . .
C31 C 0.81027(18) 0.3212(2) 0.1764(2) 0.0466(7) Uani 1 1 d . . . . .
H31 H 0.842241 0.283458 0.146273 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7757(2) 0.3784(2) 0.1197(3) 0.0496(8) Uani 1 1 d . . . . .
H32 H 0.783798 0.379204 0.050937 0.060 Uiso 1 1 calc R U . . .
C33 C 0.72945(18) 0.4342(2) 0.1618(3) 0.0466(7) Uani 1 1 d . . . . .
H33 H 0.705795 0.472615 0.121535 0.056 Uiso 1 1 calc R U . . .
C34 C 0.71684(16) 0.43528(19) 0.2627(2) 0.0411(7) Uani 1 1 d . . . . .
C35 C 0.83067(16) 0.25157(17) 0.3362(2) 0.0372(6) Uani 1 1 d . . . . .
C36 C 0.90775(16) 0.24883(18) 0.3560(2) 0.0407(7) Uani 1 1 d . . . . .
C37 C 0.93624(17) 0.18429(18) 0.4072(2) 0.0434(7) Uani 1 1 d . . . . .
H37 H 0.988155 0.182665 0.421626 0.052 Uiso 1 1 calc R U . . .
C38 C 0.89075(18) 0.12181(18) 0.4379(2) 0.0421(7) Uani 1 1 d . . . . .
C39 C 0.81459(17) 0.12594(17) 0.4172(2) 0.0415(7) Uani 1 1 d . . . . .
H39 H 0.783158 0.083690 0.437612 0.050 Uiso 1 1 calc R U . . .
C40 C 0.78269(16) 0.19010(18) 0.3674(2) 0.0383(6) Uani 1 1 d . . . . .
C41 C 0.95917(19) 0.3155(2) 0.3247(3) 0.0515(8) Uani 1 1 d . . . . .
H41A H 0.957616 0.320940 0.253290 0.077 Uiso 1 1 calc R U . . .
H41B H 1.010379 0.303513 0.345417 0.077 Uiso 1 1 calc R U . . .
H41C H 0.942778 0.365101 0.355135 0.077 Uiso 1 1 calc R U . . .
C42 C 0.92209(18) 0.05299(19) 0.4956(3) 0.0508(8) Uani 1 1 d . . . . .
H42A H 0.976478 0.051146 0.487434 0.076 Uiso 1 1 calc R U . . .
H42B H 0.900113 0.003448 0.471708 0.076 Uiso 1 1 calc R U . . .
H42C H 0.909992 0.059749 0.565089 0.076 Uiso 1 1 calc R U . . .
C43 C 0.69907(17) 0.19142(18) 0.3490(3) 0.0439(7) Uani 1 1 d . . . . .
H43A H 0.673871 0.217278 0.404122 0.066 Uiso 1 1 calc R U . . .
H43B H 0.680636 0.137005 0.342403 0.066 Uiso 1 1 calc R U . . .
H43C H 0.688682 0.220821 0.288655 0.066 Uiso 1 1 calc R U . . .
C44 C 0.67378(17) 0.50115(19) 0.3098(2) 0.0449(7) Uani 1 1 d . . . . .
C45 C 0.59506(18) 0.5051(2) 0.3026(3) 0.0536(8) Uani 1 1 d . . . . .
C46 C 0.5583(2) 0.5683(3) 0.3475(3) 0.0646(11) Uani 1 1 d . . . . .
H46 H 0.505417 0.571224 0.342611 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5955(3) 0.6268(3) 0.3986(3) 0.0673(11) Uani 1 1 d . . . . .
C48 C 0.6732(2) 0.6228(2) 0.4027(3) 0.0595(10) Uani 1 1 d . . . . .
H48 H 0.699653 0.663395 0.436079 0.071 Uiso 1 1 calc R U . . .
C49 C 0.71371(19) 0.5611(2) 0.3594(2) 0.0484(8) Uani 1 1 d . . . . .
C50 C 0.5518(2) 0.4417(2) 0.2498(3) 0.0653(11) Uani 1 1 d . . . . .
H50A H 0.563364 0.443917 0.179753 0.098 Uiso 1 1 calc R U . . .
H50B H 0.498189 0.450354 0.259603 0.098 Uiso 1 1 calc R U . . .
H50C H 0.565801 0.389680 0.275804 0.098 Uiso 1 1 calc R U . . .
C51 C 0.5546(3) 0.6940(4) 0.4484(4) 0.101(2) Uani 1 1 d . . . . .
H51A H 0.590875 0.728995 0.480493 0.151 Uiso 1 1 calc R U . . .
H51B H 0.526323 0.724189 0.399605 0.151 Uiso 1 1 calc R U . . .
H51C H 0.520224 0.672502 0.497506 0.151 Uiso 1 1 calc R U . . .
C52 C 0.7979(2) 0.5617(2) 0.3631(3) 0.0508(8) Uani 1 1 d . . . . .
H52A H 0.815152 0.523412 0.412120 0.076 Uiso 1 1 calc R U . . .
H52B H 0.815441 0.614789 0.380863 0.076 Uiso 1 1 calc R U . . .
H52C H 0.817939 0.547199 0.298759 0.076 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
O1 C1 1.220(4) . ?
O2 C3 1.216(4) . ?
C1 C2 1.481(4) . ?
C1 C4 1.481(4) . ?
C2 C3 1.484(4) . ?
C2 C5 1.458(4) . ?
C3 C4 1.490(4) . ?
C4 C29 1.452(4) . ?
C5 C6 1.408(4) . ?
C5 C10 1.421(4) . ?
C6 C7 1.394(5) . ?
C6 C11 1.503(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C20 1.499(4) . ?
C11 C12 1.409(4) . ?
C11 C16 1.421(4) . ?
C12 C13 1.392(5) . ?
C12 C17 1.508(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(6) . ?
C14 C15 1.387(5) . ?
C14 C18 1.515(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 C19 1.499(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.405(4) . ?
C20 C25 1.416(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.505(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 C24 1.391(5) . ?
C23 C27 1.519(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 C28 1.519(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.416(4) . ?
C29 C34 1.414(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.496(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C44 1.498(5) . ?
C35 C36 1.406(4) . ?
C35 C40 1.413(4) . ?
C36 C37 1.391(5) . ?
C36 C41 1.515(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(4) . ?
C38 C39 1.394(5) . ?
C38 C42 1.511(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(4) . ?
C40 C43 1.517(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.414(4) . ?
C44 C49 1.412(5) . ?
C45 C46 1.395(6) . ?
C45 C50 1.503(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(7) . ?
C47 C48 1.393(6) . ?
C47 C51 1.512(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(5) . ?
C49 C52 1.508(5) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 C1 C2 134.9(3) . . ?
O1 C1 C4 135.9(3) . . ?
C4 C1 C2 89.2(2) . . ?
C1 C2 C3 91.1(2) . . ?
C5 C2 C1 133.8(3) . . ?
C5 C2 C3 135.1(3) . . ?
O2 C3 C2 136.2(3) . . ?
O2 C3 C4 135.0(3) . . ?
C2 C3 C4 88.8(2) . . ?
C1 C4 C3 90.9(2) . . ?
C29 C4 C1 135.0(3) . . ?
C29 C4 C3 134.1(3) . . ?
C6 C5 C2 119.5(3) . . ?
C6 C5 C10 120.7(3) . . ?
C10 C5 C2 119.8(3) . . ?
C5 C6 C11 120.3(3) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 C11 120.8(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C20 122.0(3) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C20 119.2(3) . . ?
C12 C11 C6 120.3(3) . . ?
C12 C11 C16 121.2(3) . . ?
C16 C11 C6 118.5(3) . . ?
C11 C12 C17 120.9(3) . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C17 120.6(3) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C18 121.1(4) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C18 120.7(4) . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 122.9(3) . . ?
C16 C15 H15 118.5 . . ?
C11 C16 C19 122.1(3) . . ?
C15 C16 C11 117.2(3) . . ?
C15 C16 C19 120.7(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 120.8(2) . . ?
C21 C20 C25 120.6(3) . . ?
C25 C20 C10 118.4(2) . . ?
C20 C21 C26 121.4(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C26 120.1(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C27 120.9(3) . . ?
C24 C23 C27 120.6(3) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.1(3) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C28 121.4(3) . . ?
C24 C25 C20 118.4(3) . . ?
C24 C25 C28 120.3(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 119.3(3) . . ?
C34 C29 C4 119.5(3) . . ?
C34 C29 C30 121.2(3) . . ?
C29 C30 C35 121.9(3) . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 C35 119.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C44 120.5(3) . . ?
C33 C34 C29 118.1(3) . . ?
C33 C34 C44 121.1(3) . . ?
C36 C35 C30 120.2(3) . . ?
C36 C35 C40 120.9(3) . . ?
C40 C35 C30 118.8(3) . . ?
C35 C36 C41 121.1(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C41 120.1(3) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C42 121.4(3) . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 C42 120.5(3) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.4(3) . . ?
C40 C39 H39 118.8 . . ?
C35 C40 C43 122.6(3) . . ?
C39 C40 C35 117.8(3) . . ?
C39 C40 C43 119.6(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C34 121.1(3) . . ?
C49 C44 C34 118.6(3) . . ?
C49 C44 C45 120.3(3) . . ?
C44 C45 C50 120.8(3) . . ?
C46 C45 C44 118.3(4) . . ?
C46 C45 C50 120.8(3) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.8(4) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 117.8(4) . . ?
C46 C47 C51 122.1(4) . . ?
C48 C47 C51 120.1(5) . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.4(4) . . ?
C49 C48 H48 118.8 . . ?
C44 C49 C52 121.7(3) . . ?
C48 C49 C44 118.3(3) . . ?
C48 C49 C52 119.9(3) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.4(3) . . . . ?
O1 C1 C2 C5 1.6(6) . . . . ?
O1 C1 C4 C3 178.4(4) . . . . ?
O1 C1 C4 C29 -3.1(6) . . . . ?
O2 C3 C4 C1 -178.0(4) . . . . ?
O2 C3 C4 C29 3.5(6) . . . . ?
C1 C2 C3 O2 178.0(4) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C1 C2 C5 C6 -125.2(3) . . . . ?
C1 C2 C5 C10 53.8(4) . . . . ?
C1 C4 C29 C30 -126.6(3) . . . . ?
C1 C4 C29 C34 52.5(5) . . . . ?
C2 C1 C4 C3 -1.6(2) . . . . ?
C2 C1 C4 C29 177.0(3) . . . . ?
C2 C3 C4 C1 1.6(2) . . . . ?
C2 C3 C4 C29 -177.0(3) . . . . ?
C2 C5 C6 C7 178.4(3) . . . . ?
C2 C5 C6 C11 1.4(4) . . . . ?
C2 C5 C10 C9 -177.4(3) . . . . ?
C2 C5 C10 C20 9.9(4) . . . . ?
C3 C2 C5 C6 54.7(5) . . . . ?
C3 C2 C5 C10 -126.3(3) . . . . ?
C3 C4 C29 C30 51.4(4) . . . . ?
C3 C4 C29 C34 -129.6(3) . . . . ?
C4 C1 C2 C3 1.6(2) . . . . ?
C4 C1 C2 C5 -178.5(3) . . . . ?
C4 C29 C30 C31 -179.9(3) . . . . ?
C4 C29 C30 C35 4.7(4) . . . . ?
C4 C29 C34 C33 -179.0(3) . . . . ?
C4 C29 C34 C44 7.0(4) . . . . ?
C5 C2 C3 O2 -2.0(6) . . . . ?
C5 C2 C3 C4 178.5(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C5 C6 C11 C12 -104.1(3) . . . . ?
C5 C6 C11 C16 76.2(4) . . . . ?
C5 C10 C20 C21 -112.1(3) . . . . ?
C5 C10 C20 C25 73.7(4) . . . . ?
C6 C5 C10 C9 1.6(4) . . . . ?
C6 C5 C10 C20 -171.1(3) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C6 C11 C12 C13 178.3(3) . . . . ?
C6 C11 C12 C17 0.6(4) . . . . ?
C6 C11 C16 C15 -178.2(3) . . . . ?
C6 C11 C16 C19 3.2(5) . . . . ?
C7 C6 C11 C12 78.9(4) . . . . ?
C7 C6 C11 C16 -100.8(4) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C5 -0.8(4) . . . . ?
C8 C9 C10 C20 172.0(3) . . . . ?
C9 C10 C20 C21 75.3(4) . . . . ?
C9 C10 C20 C25 -98.9(3) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C10 C5 C6 C11 -177.6(3) . . . . ?
C10 C20 C21 C22 -175.0(3) . . . . ?
C10 C20 C21 C26 4.8(4) . . . . ?
C10 C20 C25 C24 173.1(3) . . . . ?
C10 C20 C25 C28 -5.7(4) . . . . ?
C11 C6 C7 C8 175.9(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C11 C16 C15 2.1(5) . . . . ?
C12 C11 C16 C19 -176.5(3) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C12 C13 C14 C18 -179.0(4) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C14 C15 C16 C19 178.2(3) . . . . ?
C16 C11 C12 C13 -2.0(5) . . . . ?
C16 C11 C12 C17 -179.7(3) . . . . ?
C17 C12 C13 C14 177.9(3) . . . . ?
C18 C14 C15 C16 179.2(4) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
C21 C20 C25 C28 -179.9(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C27 -179.3(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C20 2.1(5) . . . . ?
C23 C24 C25 C28 -179.1(3) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
C25 C20 C21 C26 178.8(3) . . . . ?
C26 C21 C22 C23 -177.6(3) . . . . ?
C27 C23 C24 C25 177.1(3) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C29 C30 C35 C36 -110.4(3) . . . . ?
C29 C30 C35 C40 72.1(4) . . . . ?
C29 C34 C44 C45 -110.0(3) . . . . ?
C29 C34 C44 C49 72.0(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C30 C29 C34 C44 -174.0(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C30 C35 C36 C37 -177.5(3) . . . . ?
C30 C35 C36 C41 4.0(4) . . . . ?
C30 C35 C40 C39 176.5(3) . . . . ?
C30 C35 C40 C43 -3.6(4) . . . . ?
C31 C30 C35 C36 74.3(4) . . . . ?
C31 C30 C35 C40 -103.2(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C29 -0.9(5) . . . . ?
C32 C33 C34 C44 173.0(3) . . . . ?
C33 C34 C44 C45 76.2(4) . . . . ?
C33 C34 C44 C49 -101.8(4) . . . . ?
C34 C29 C30 C31 1.1(4) . . . . ?
C34 C29 C30 C35 -174.3(3) . . . . ?
C34 C44 C45 C46 -179.5(3) . . . . ?
C34 C44 C45 C50 1.9(5) . . . . ?
C34 C44 C49 C48 179.6(3) . . . . ?
C34 C44 C49 C52 1.9(5) . . . . ?
C35 C30 C31 C32 174.1(3) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C35 C40 C39 -1.0(4) . . . . ?
C36 C35 C40 C43 178.9(3) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C36 C37 C38 C42 -178.5(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C39 C40 C35 1.1(5) . . . . ?
C38 C39 C40 C43 -178.8(3) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
C40 C35 C36 C41 -178.6(3) . . . . ?
C41 C36 C37 C38 179.6(3) . . . . ?
C42 C38 C39 C40 177.4(3) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C45 C44 C49 C48 1.6(5) . . . . ?
C45 C44 C49 C52 -176.1(3) . . . . ?
C45 C46 C47 C48 1.7(6) . . . . ?
C45 C46 C47 C51 -178.8(4) . . . . ?
C46 C47 C48 C49 -1.7(6) . . . . ?
C47 C48 C49 C44 0.1(5) . . . . ?
C47 C48 C49 C52 177.7(3) . . . . ?
C49 C44 C45 C46 -1.5(5) . . . . ?
C49 C44 C45 C50 179.9(3) . . . . ?
C50 C45 C46 C47 178.5(4) . . . . ?
C51 C47 C48 C49 178.8(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.007
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2334283'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLM
_nottingham_internal_coll_number 19407
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '1.50, 4.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   29/03/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 30/03/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 30/03/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 30/03/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 30/03/2023
_nottingham_internal_self_validation_date 30/03/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 Fe O5'
_chemical_formula_sum            'C53 H50 Fe O5'
_chemical_formula_weight         822.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 Fe O5'
_chemical_oxdiff_usercomment     
'FENCLM #19407 GVA-2048 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3798(4)
_cell_length_b                   12.6107(4)
_cell_length_c                   14.6241(5)
_cell_angle_alpha                86.062(3)
_cell_angle_beta                 76.881(3)
_cell_angle_gamma                79.062(3)
_cell_volume                     2182.32(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14427
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.6240
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -5 0.1034
6 2 7 0.0564
-2 -8 -2 0.1405
-6 -2 -7 0.0817
-4 5 -6 0.1104
-6 4 -1 0.1094
-5 -1 6 0.0738
3 -5 6 0.1183
6 -2 -2 0.0805
3 2 -7 0.0913
5 6 6 0.0805

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.1929 4.8770 -5.3520 0.0140 -0.0360 0.9993
6.2681 2.1295 7.3947 -0.3095 0.7469 -0.5885
-1.8137 -8.1384 -1.6555 0.3200 -0.7696 -0.5526
-6.2802 -1.7216 -7.4355 0.2975 -0.7180 0.6293
-3.5178 5.1532 -5.6677 -0.0876 -0.0351 0.9955
-5.9837 4.2080 -1.4855 0.4641 0.1937 0.8644
-4.7856 -0.7318 6.1437 0.9223 0.3828 -0.0540
3.0947 -5.1356 6.0635 0.1580 0.0644 -0.9853
6.3822 -2.3992 -2.1538 -0.7760 -0.3228 -0.5419
3.1832 2.3120 -7.3526 -0.8589 -0.3561 0.3679
5.1035 5.9908 5.7468 -0.3824 0.9213 -0.0701

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.578
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -20.00   1.00    1.50    --  -43.06 -44.00 128.81   85
  2  ω      0.00  32.00   1.00    1.50    --  -43.06  19.00 -30.00   32
  3  ω    -20.00  28.00   1.00    1.50    --  -43.06  38.00-180.00   48
  4  ω    -16.00  28.00   1.00    1.50    --  -43.06  38.00  60.00   44
  5  ω   -113.00 -23.00   1.00    1.50    --  -43.06 -38.00-120.00   90
  6  ω     83.00 113.00   1.00    1.50    --   43.06  70.00-162.11   30
  7  ω     17.00  44.00   1.00    1.50    --   43.06  65.00 -83.73   27
  8  ω     15.00  65.00   1.00    1.50    --   43.06  70.00-162.11   50
  9  ω     13.00  41.00   1.00    1.50    --   43.06  76.00  78.17   28
 10  ω     28.00  96.00   1.00    1.50    --   43.06-125.00  90.00   68
 11  ω     17.00  45.00   1.00    1.50    --   43.06  70.00 -49.96   28
 12  ω     19.00  46.00   1.00    1.50    --   43.06  60.00  65.91   27
 13  ω     17.00 112.00   1.00    1.50    --   43.06  71.00 -10.15   95
 14  ω    -26.00  59.00   1.00    1.50    --   43.06 -57.00-150.00   85
 15  ω     17.00  59.00   1.00    1.50    --   43.06  67.00 136.22   42
 16  ω     55.00  82.00   1.00    1.50    --   43.06  60.00  65.91   27
 17  ω     73.00 168.00   1.00    4.00    --  100.81  69.00-120.18   95
 18  ω    144.00 170.00   1.00    4.00    --  100.81  65.00 -70.68   26
 19  ω     78.00 103.00   1.00    4.00    --  100.81  57.00 -33.29   25
 20  ω    110.00 169.00   1.00    4.00    --  100.81  66.00  42.12   59
 21  ω     30.00 112.00   1.00    4.00    --  100.81-125.00 -30.00   82
 22  ω     78.00 105.00   1.00    4.00    --  100.81  45.00-150.00   27
 23  ω     76.00 167.00   1.00    4.00    --  100.81  58.00 172.07   91
 24  ω     73.00 100.00   1.00    4.00    --  100.81  69.00 -97.53   27
 25  ω     25.00 108.00   1.00    4.00    --  100.81-106.00  28.98   83
 26  ω     74.00 101.00   1.00    4.00    --  100.81  65.00 -70.68   27
 27  ω     74.00 100.00   1.00    4.00    --  100.81  66.00  42.12   26
 28  ω     77.00 104.00   1.00    4.00    --  100.81  54.00  82.02   27
 29  ω     74.00 127.00   1.00    4.00    --  100.81 -77.00 150.00   53
 30  ω     73.00 100.00   1.00    4.00    --  100.81  69.00 -34.54   27
 31  ω     73.00  99.00   1.00    4.00    --  100.81  69.00 168.24   26
 32  ω     76.00 160.00   1.00    4.00    --  100.81  60.00-129.58   84
 33  ω     30.00 113.00   1.00    4.00    --  100.81-125.00-150.00   83
 34  ω     76.00 105.00   1.00    4.00    --  100.81  61.00  60.00   29
 35  ω     74.00 151.00   1.00    4.00    --  100.81  66.00   3.13   77
 36  ω     76.00 102.00   1.00    4.00    --  100.81  61.00   0.00   26
 37  ω     74.00 114.00   1.00    4.00    --  100.81  66.00  88.19   40
 38  ω     76.00 169.00   1.00    4.00    --  100.81  61.00 120.00   93
 39  ω     80.00 106.00   1.00    4.00    --  100.81 -94.00  60.00   26
 40  ω     76.00 103.00   1.00    4.00    --  100.81  59.00 143.50   27
 41  ω     76.00 102.00   1.00    4.00    --  100.81  61.00  30.00   26
 42  ω     24.00  75.00   1.00    4.00    --  100.81 -94.00  60.00   51
 43  ω     76.00 113.00   1.00    4.00    --  100.81  61.00-150.00   37
 44  ω    136.00 161.00   1.00    4.00    --  100.81  61.00-150.00   25
 45  ω     73.00 154.00   1.00    4.00    --  100.81  69.00  95.22   81
 46  ω     79.00 106.00   1.00    4.00    --  100.81  60.00 -17.91   27
 47  ω     51.00  89.00   1.00    4.00    --  100.81 -61.00 -90.00   38
 48  ω     31.00  93.00   1.00    4.00    --  100.81 -61.00  60.00   62
 49  ω     77.00 104.00   1.00    4.00    --  100.81  61.00 150.00   27
 50  ω     29.00  56.00   1.00    4.00    --  100.81 -30.00 150.00   27
 51  ω     78.00 167.00   1.00    4.00    --  100.81  45.00 -30.00   89
 52  ω     33.00  67.00   1.00    4.00    --  100.81-125.00 -90.00   34
 53  ω     88.00 113.00   1.00    4.00    --  100.81-125.00 -90.00   25
 54  ω     76.00 157.00   1.00    4.00    --  100.81  61.00 -79.37   81
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1113213000
_diffrn_orient_matrix_UB_12      -0.0267608000
_diffrn_orient_matrix_UB_13      0.0602130000
_diffrn_orient_matrix_UB_21      0.0041675000
_diffrn_orient_matrix_UB_22      0.0783967000
_diffrn_orient_matrix_UB_23      0.0748928000
_diffrn_orient_matrix_UB_31      -0.0667758000
_diffrn_orient_matrix_UB_32      0.0928986000
_diffrn_orient_matrix_UB_33      -0.0497391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7950
_reflns_number_total             8546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0892
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C11(H11), C5(H5), C29(H29), C6(H6), C13(H13), C31(H31), C46(H46),
 C7(H7), C30(H30), C37(H37), C20(H20), C22(H22), C35(H35)
2.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C48(H48A,H48B,
 H48C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C16(H16A,
 H16B,H16C), C50(H50A,H50B,H50C), C41(H41A,H41B,H41C), C25(H25A,H25B,H25C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.24099(2) 0.18062(2) 0.86117(2) 0.02046(7) Uani 1 1 d . . . . .
O2 O 0.24959(8) 0.33367(8) 0.71588(7) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.11567(9) 0.28256(9) 0.82815(7) 0.0227(2) Uani 1 1 d . . . . .
O3 O 0.43926(10) 0.01244(9) 0.84635(9) 0.0314(3) Uani 1 1 d . . . . .
O5 O 0.10772(12) 0.00397(11) 0.91113(12) 0.0487(4) Uani 1 1 d . . . . .
O4 O 0.21057(13) 0.24414(14) 1.05848(9) 0.0498(4) Uani 1 1 d . . . . .
C45 C 0.25959(14) 0.73063(12) 0.76927(12) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.47972(13) 0.30487(12) 0.86621(11) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.44100(12) 0.24475(11) 0.71584(10) 0.0186(3) Uani 1 1 d . . . . .
C43 C 0.20207(13) 0.63441(12) 0.65477(11) 0.0222(3) Uani 1 1 d . . . . .
C44 C 0.26679(13) 0.70420(12) 0.67716(11) 0.0239(3) Uani 1 1 d . . . . .
H44 H 0.317220 0.734501 0.627945 0.029 Uiso 1 1 calc R U . . .
C33 C -0.02974(13) 0.24421(13) 0.70843(11) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.14192(12) 0.34150(12) 0.75790(10) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.31964(12) 0.25276(12) 0.76227(10) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.48351(13) 0.21494(11) 0.62166(11) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.37618(13) 0.10833(12) 0.54325(11) 0.0227(3) Uani 1 1 d . . . . .
C28 C -0.03320(12) 0.36379(13) 0.70017(10) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.04857(13) 0.52510(12) 0.70402(10) 0.0216(3) Uani 1 1 d . . . . .
C19 C 0.50189(14) 0.24835(14) 0.94793(12) 0.0270(3) Uani 1 1 d . . . . .
C11 C 0.37715(13) 0.26382(13) 0.39841(11) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.376539 0.317499 0.349566 0.032 Uiso 1 1 calc R U . . .
C9 C 0.41668(12) 0.20366(12) 0.55006(10) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.60051(13) 0.19313(12) 0.58697(11) 0.0242(3) Uani 1 1 d . . . . .
H5 H 0.629088 0.172901 0.523445 0.029 Uiso 1 1 calc R U . . .
C51 C 0.36210(14) 0.08082(13) 0.85529(11) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.51846(13) 0.25691(12) 0.77124(11) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.05283(12) 0.41319(12) 0.71840(10) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.34234(14) 0.16753(14) 0.38827(12) 0.0279(3) Uani 1 1 d . . . . .
C29 C -0.12075(13) 0.42742(13) 0.66573(11) 0.0247(3) Uani 1 1 d . . . . .
H29 H -0.178737 0.394853 0.652939 0.030 Uiso 1 1 calc R U . . .
C6 C 0.67566(13) 0.20017(13) 0.64244(12) 0.0267(3) Uani 1 1 d . . . . .
H6 H 0.754624 0.182083 0.618169 0.032 Uiso 1 1 calc R U . . .
C23 C 0.42472(14) 0.41384(13) 0.87170(12) 0.0259(3) Uani 1 1 d . . . . .
C34 C -0.08307(13) 0.19509(14) 0.79104(12) 0.0264(3) Uani 1 1 d . . . . .
C38 C 0.02345(14) 0.18275(14) 0.62902(12) 0.0290(4) Uani 1 1 d . . . . .
C47 C 0.12223(14) 0.61250(13) 0.82104(11) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.33939(14) 0.09291(13) 0.46253(12) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.311232 0.028799 0.458327 0.032 Uiso 1 1 calc R U . . .
C42 C 0.12973(13) 0.58788(12) 0.72757(11) 0.0218(3) Uani 1 1 d . . . . .
C31 C -0.04113(14) 0.58542(13) 0.66961(12) 0.0267(3) Uani 1 1 d . . . . .
H31 H -0.044969 0.661150 0.659547 0.032 Uiso 1 1 calc R U . . .
C46 C 0.18657(14) 0.68418(13) 0.83995(11) 0.0267(3) Uani 1 1 d . . . . .
H46 H 0.180283 0.701847 0.903278 0.032 Uiso 1 1 calc R U . . .
C7 C 0.63400(13) 0.23394(13) 0.73375(12) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.685041 0.241590 0.771523 0.029 Uiso 1 1 calc R U . . .
C53 C 0.15497(15) 0.07421(14) 0.89191(13) 0.0312(4) Uani 1 1 d . . . . .
C30 C -0.12476(14) 0.53750(14) 0.64978(12) 0.0280(3) Uani 1 1 d . . . . .
H30 H -0.184465 0.579856 0.625389 0.034 Uiso 1 1 calc R U . . .
C10 C 0.41285(13) 0.28357(12) 0.47828(11) 0.0227(3) Uani 1 1 d . . . . .
C52 C 0.22095(14) 0.22132(15) 0.98233(13) 0.0314(4) Uani 1 1 d . . . . .
C49 C 0.33051(16) 0.80575(14) 0.79208(13) 0.0337(4) Uani 1 1 d . . . . .
H49A H 0.406700 0.789586 0.752616 0.051 Uiso 1 1 calc R U . . .
H49B H 0.334410 0.795828 0.858381 0.051 Uiso 1 1 calc R U . . .
H49C H 0.296528 0.880671 0.780077 0.051 Uiso 1 1 calc R U . . .
C17 C 0.37341(15) 0.02238(13) 0.61991(12) 0.0281(3) Uani 1 1 d . . . . .
H17A H 0.436470 0.021046 0.650385 0.042 Uiso 1 1 calc R U . . .
H17B H 0.379811 -0.048121 0.592868 0.042 Uiso 1 1 calc R U . . .
H17C H 0.302130 0.038219 0.666413 0.042 Uiso 1 1 calc R U . . .
C26 C 0.41814(16) 0.48271(13) 0.78424(13) 0.0310(4) Uani 1 1 d . . . . .
H26A H 0.485378 0.459337 0.735109 0.047 Uiso 1 1 calc R U . . .
H26B H 0.414039 0.558499 0.798056 0.047 Uiso 1 1 calc R U . . .
H26C H 0.350720 0.475129 0.762588 0.047 Uiso 1 1 calc R U . . .
C48 C 0.20871(15) 0.61253(15) 0.55361(11) 0.0306(4) Uani 1 1 d . . . . .
H48A H 0.144494 0.657282 0.532700 0.046 Uiso 1 1 calc R U . . .
H48B H 0.206853 0.536060 0.547353 0.046 Uiso 1 1 calc R U . . .
H48C H 0.279107 0.630002 0.514890 0.046 Uiso 1 1 calc R U . . .
C15 C 0.44870(15) 0.38993(13) 0.48629(13) 0.0293(4) Uani 1 1 d . . . . .
H15A H 0.530817 0.378473 0.478247 0.044 Uiso 1 1 calc R U . . .
H15B H 0.412716 0.419535 0.548307 0.044 Uiso 1 1 calc R U . . .
H15C H 0.425843 0.440802 0.437510 0.044 Uiso 1 1 calc R U . . .
C37 C 0.02491(16) 0.07145(15) 0.63472(15) 0.0385(4) Uani 1 1 d . . . . .
H37 H 0.061735 0.029251 0.581403 0.046 Uiso 1 1 calc R U . . .
C20 C 0.45785(16) 0.29826(16) 1.03408(12) 0.0343(4) Uani 1 1 d . . . . .
H20 H 0.471154 0.259528 1.089680 0.041 Uiso 1 1 calc R U . . .
C22 C 0.38294(15) 0.45970(15) 0.95930(13) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.344672 0.532606 0.962925 0.039 Uiso 1 1 calc R U . . .
C24 C 0.57201(16) 0.13639(15) 0.94732(14) 0.0351(4) Uani 1 1 d . . . . .
H24A H 0.590390 0.108308 0.883732 0.053 Uiso 1 1 calc R U . . .
H24B H 0.529347 0.088632 0.990704 0.053 Uiso 1 1 calc R U . . .
H24C H 0.641813 0.139568 0.967110 0.053 Uiso 1 1 calc R U . . .
C21 C 0.39557(16) 0.40193(17) 1.04173(13) 0.0365(4) Uani 1 1 d . . . . .
C39 C -0.13977(15) 0.25874(16) 0.87767(12) 0.0332(4) Uani 1 1 d . . . . .
H39A H -0.086807 0.299045 0.894070 0.050 Uiso 1 1 calc R U . . .
H39B H -0.163592 0.209238 0.929803 0.050 Uiso 1 1 calc R U . . .
H39C H -0.205840 0.309391 0.865549 0.050 Uiso 1 1 calc R U . . .
C16 C 0.30921(17) 0.14535(18) 0.29932(14) 0.0404(4) Uani 1 1 d . . . . .
H16A H 0.258146 0.208656 0.281420 0.061 Uiso 1 1 calc R U . . .
H16B H 0.271088 0.082790 0.309858 0.061 Uiso 1 1 calc R U . . .
H16C H 0.376865 0.130186 0.248873 0.061 Uiso 1 1 calc R U . . .
C50 C 0.04588(18) 0.56384(16) 0.90142(13) 0.0393(4) Uani 1 1 d . . . . .
H50A H -0.027347 0.565799 0.885715 0.059 Uiso 1 1 calc R U . . .
H50B H 0.035359 0.605291 0.958037 0.059 Uiso 1 1 calc R U . . .
H50C H 0.079948 0.488780 0.912802 0.059 Uiso 1 1 calc R U . . .
C36 C -0.02575(16) 0.02087(14) 0.71582(16) 0.0392(5) Uani 1 1 d . . . . .
C35 C -0.08039(15) 0.08374(15) 0.79269(15) 0.0347(4) Uani 1 1 d . . . . .
H35 H -0.117075 0.050070 0.848128 0.042 Uiso 1 1 calc R U . . .
C41 C 0.07900(16) 0.23548(17) 0.53989(13) 0.0388(4) Uani 1 1 d . . . . .
H41A H 0.027034 0.299205 0.523916 0.058 Uiso 1 1 calc R U . . .
H41B H 0.098549 0.184149 0.488812 0.058 Uiso 1 1 calc R U . . .
H41C H 0.147619 0.257452 0.548848 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3432(2) 0.4512(2) 1.13600(15) 0.0526(6) Uani 1 1 d . . . . .
H25A H 0.261367 0.454784 1.149139 0.079 Uiso 1 1 calc R U . . .
H25B H 0.359723 0.524282 1.135457 0.079 Uiso 1 1 calc R U . . .
H25C H 0.374348 0.406733 1.184780 0.079 Uiso 1 1 calc R U . . .
C40 C -0.0188(2) -0.10052(17) 0.7219(2) 0.0621(7) Uani 1 1 d . . . . .
H40A H -0.023138 -0.126192 0.661362 0.093 Uiso 1 1 calc R U . . .
H40B H -0.081539 -0.118860 0.770770 0.093 Uiso 1 1 calc R U . . .
H40C H 0.052799 -0.135048 0.737677 0.093 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 1.9469(11) . ?
Fe1 C1 1.8395(15) . ?
Fe1 C51 1.7547(17) . ?
Fe1 C53 1.8381(17) . ?
Fe1 C52 1.8280(18) . ?
O2 C2 1.3232(18) . ?
O2 C1 1.4455(18) . ?
O1 C2 1.2445(18) . ?
O3 C51 1.149(2) . ?
O5 C53 1.137(2) . ?
O4 C52 1.142(2) . ?
C45 C44 1.389(2) . ?
C45 C46 1.386(2) . ?
C45 C49 1.507(2) . ?
C18 C19 1.403(2) . ?
C18 C8 1.493(2) . ?
C18 C23 1.412(2) . ?
C3 C1 1.489(2) . ?
C3 C4 1.408(2) . ?
C3 C8 1.423(2) . ?
C43 C44 1.396(2) . ?
C43 C42 1.400(2) . ?
C43 C48 1.505(2) . ?
C44 H44 0.9500 . ?
C33 C28 1.498(2) . ?
C33 C34 1.403(2) . ?
C33 C38 1.402(2) . ?
C2 C27 1.485(2) . ?
C4 C9 1.503(2) . ?
C4 C5 1.402(2) . ?
C14 C9 1.405(2) . ?
C14 C13 1.396(2) . ?
C14 C17 1.504(2) . ?
C28 C27 1.413(2) . ?
C28 C29 1.391(2) . ?
C32 C27 1.405(2) . ?
C32 C42 1.500(2) . ?
C32 C31 1.395(2) . ?
C19 C20 1.396(3) . ?
C19 C24 1.510(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C11 C10 1.392(2) . ?
C9 C10 1.407(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C8 C7 1.392(2) . ?
C12 C13 1.386(2) . ?
C12 C16 1.508(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(2) . ?
C23 C26 1.505(2) . ?
C23 C22 1.389(2) . ?
C34 C39 1.505(2) . ?
C34 C35 1.397(2) . ?
C38 C37 1.397(3) . ?
C38 C41 1.504(3) . ?
C47 C42 1.401(2) . ?
C47 C46 1.391(2) . ?
C47 C50 1.506(2) . ?
C13 H13 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.385(2) . ?
C46 H46 0.9500 . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C10 C15 1.510(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 C25 1.506(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 C35 1.387(3) . ?
C36 C40 1.514(3) . ?
C35 H35 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 Fe1 O1 80.81(6) . . ?
C51 Fe1 O1 162.93(6) . . ?
C51 Fe1 C1 88.69(7) . . ?
C51 Fe1 C53 88.78(7) . . ?
C51 Fe1 C52 99.21(8) . . ?
C53 Fe1 O1 91.79(6) . . ?
C53 Fe1 C1 143.82(7) . . ?
C52 Fe1 O1 97.74(7) . . ?
C52 Fe1 C1 121.41(7) . . ?
C52 Fe1 C53 94.60(8) . . ?
C2 O2 C1 111.09(11) . . ?
C2 O1 Fe1 114.87(9) . . ?
C44 C45 C49 121.16(15) . . ?
C46 C45 C44 117.95(14) . . ?
C46 C45 C49 120.88(15) . . ?
C19 C18 C8 122.70(14) . . ?
C19 C18 C23 119.56(15) . . ?
C23 C18 C8 117.62(14) . . ?
C4 C3 C1 122.38(13) . . ?
C4 C3 C8 118.64(13) . . ?
C8 C3 C1 118.66(13) . . ?
C44 C43 C42 118.93(14) . . ?
C44 C43 C48 119.93(14) . . ?
C42 C43 C48 121.13(14) . . ?
C45 C44 C43 121.93(14) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C34 C33 C28 121.53(14) . . ?
C38 C33 C28 117.89(15) . . ?
C38 C33 C34 120.49(15) . . ?
O2 C2 C27 120.93(13) . . ?
O1 C2 O2 118.76(13) . . ?
O1 C2 C27 120.16(13) . . ?
O2 C1 Fe1 114.32(10) . . ?
O2 C1 C3 111.20(12) . . ?
C3 C1 Fe1 134.45(11) . . ?
C3 C4 C9 127.19(13) . . ?
C5 C4 C3 119.07(14) . . ?
C5 C4 C9 113.74(13) . . ?
C9 C14 C17 121.60(14) . . ?
C13 C14 C9 118.83(15) . . ?
C13 C14 C17 119.57(14) . . ?
C27 C28 C33 122.97(14) . . ?
C29 C28 C33 117.96(13) . . ?
C29 C28 C27 118.87(14) . . ?
C27 C32 C42 125.45(14) . . ?
C31 C32 C27 118.40(14) . . ?
C31 C32 C42 116.06(14) . . ?
C18 C19 C24 123.27(16) . . ?
C20 C19 C18 118.50(16) . . ?
C20 C19 C24 118.23(16) . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.70(15) . . ?
C10 C11 H11 119.2 . . ?
C14 C9 C4 121.95(14) . . ?
C14 C9 C10 119.32(14) . . ?
C10 C9 C4 117.74(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.03(15) . . ?
C6 C5 H5 119.0 . . ?
O3 C51 Fe1 175.17(15) . . ?
C3 C8 C18 121.72(13) . . ?
C7 C8 C18 117.88(14) . . ?
C7 C8 C3 120.10(14) . . ?
C28 C27 C2 116.22(13) . . ?
C32 C27 C2 123.16(13) . . ?
C32 C27 C28 120.53(14) . . ?
C11 C12 C16 120.96(16) . . ?
C13 C12 C11 117.72(15) . . ?
C13 C12 C16 121.32(16) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.08(15) . . ?
C30 C29 H29 119.5 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.95(15) . . ?
C7 C6 H6 120.5 . . ?
C18 C23 C26 120.96(15) . . ?
C22 C23 C18 119.19(16) . . ?
C22 C23 C26 119.71(16) . . ?
C33 C34 C39 121.68(15) . . ?
C35 C34 C33 118.55(16) . . ?
C35 C34 C39 119.74(16) . . ?
C33 C38 C41 120.61(16) . . ?
C37 C38 C33 118.68(17) . . ?
C37 C38 C41 120.72(16) . . ?
C42 C47 C50 121.69(15) . . ?
C46 C47 C42 119.09(15) . . ?
C46 C47 C50 119.22(15) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 C14 122.54(15) . . ?
C12 C13 H13 118.7 . . ?
C43 C42 C32 119.27(14) . . ?
C43 C42 C47 120.01(14) . . ?
C47 C42 C32 120.11(14) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.54(15) . . ?
C30 C31 H31 119.2 . . ?
C45 C46 C47 122.07(15) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.07(15) . . ?
C6 C7 H7 119.5 . . ?
O5 C53 Fe1 175.76(16) . . ?
C29 C30 C31 119.56(15) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C11 C10 C9 119.65(14) . . ?
C11 C10 C15 119.63(14) . . ?
C9 C10 C15 120.71(14) . . ?
O4 C52 Fe1 178.02(18) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C37 H37 119.0 . . ?
C36 C37 C38 121.91(17) . . ?
C36 C37 H37 119.0 . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.60(17) . . ?
C21 C20 H20 118.7 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.84(17) . . ?
C21 C22 H22 119.1 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 C22 117.82(16) . . ?
C20 C21 C25 121.42(19) . . ?
C22 C21 C25 120.75(19) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C36 C35 118.38(16) . . ?
C37 C36 C40 121.1(2) . . ?
C35 C36 C40 120.5(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.96(18) . . ?
C36 C35 H35 119.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C2 O2 -3.09(17) . . . . ?
Fe1 O1 C2 C27 172.51(10) . . . . ?
O2 C2 C27 C28 124.32(15) . . . . ?
O2 C2 C27 C32 -59.1(2) . . . . ?
O1 Fe1 C1 O2 -3.16(9) . . . . ?
O1 Fe1 C1 C3 179.25(15) . . . . ?
O1 C2 C27 C28 -51.19(19) . . . . ?
O1 C2 C27 C32 125.40(16) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C18 C8 C7 C6 -173.14(14) . . . . ?
C18 C23 C22 C21 1.2(3) . . . . ?
C3 C4 C9 C14 -84.4(2) . . . . ?
C3 C4 C9 C10 107.08(17) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C8 C7 C6 0.7(2) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C44 C43 C42 C32 171.74(14) . . . . ?
C44 C43 C42 C47 0.7(2) . . . . ?
C33 C28 C27 C2 -7.2(2) . . . . ?
C33 C28 C27 C32 176.11(14) . . . . ?
C33 C28 C29 C30 -175.27(15) . . . . ?
C33 C34 C35 C36 0.7(2) . . . . ?
C33 C38 C37 C36 0.9(3) . . . . ?
C2 O2 C1 Fe1 2.56(14) . . . . ?
C2 O2 C1 C3 -179.29(12) . . . . ?
C1 O2 C2 O1 0.44(17) . . . . ?
C1 O2 C2 C27 -175.13(12) . . . . ?
C1 C3 C4 C9 10.1(2) . . . . ?
C1 C3 C4 C5 -170.37(13) . . . . ?
C1 C3 C8 C18 -16.1(2) . . . . ?
C1 C3 C8 C7 170.33(13) . . . . ?
C4 C3 C1 Fe1 116.10(16) . . . . ?
C4 C3 C1 O2 -61.54(17) . . . . ?
C4 C3 C8 C18 170.16(13) . . . . ?
C4 C3 C8 C7 -3.4(2) . . . . ?
C4 C9 C10 C11 163.99(14) . . . . ?
C4 C9 C10 C15 -15.1(2) . . . . ?
C4 C5 C6 C7 -2.6(2) . . . . ?
C14 C9 C10 C11 -4.9(2) . . . . ?
C14 C9 C10 C15 176.06(14) . . . . ?
C28 C33 C34 C39 -4.2(2) . . . . ?
C28 C33 C34 C35 177.46(15) . . . . ?
C28 C33 C38 C37 -178.36(15) . . . . ?
C28 C33 C38 C41 2.4(2) . . . . ?
C28 C29 C30 C31 -0.9(2) . . . . ?
C32 C31 C30 C29 1.1(3) . . . . ?
C19 C18 C8 C3 120.09(17) . . . . ?
C19 C18 C8 C7 -66.2(2) . . . . ?
C19 C18 C23 C26 168.88(15) . . . . ?
C19 C18 C23 C22 -6.8(2) . . . . ?
C19 C20 C21 C22 -3.9(3) . . . . ?
C19 C20 C21 C25 176.25(17) . . . . ?
C11 C12 C13 C14 -4.0(2) . . . . ?
C9 C4 C5 C6 179.50(14) . . . . ?
C9 C14 C13 C12 0.7(2) . . . . ?
C5 C4 C9 C14 96.03(17) . . . . ?
C5 C4 C9 C10 -72.49(17) . . . . ?
C5 C6 C7 C8 2.4(2) . . . . ?
C51 Fe1 C1 O2 163.33(10) . . . . ?
C51 Fe1 C1 C3 -14.26(15) . . . . ?
C8 C18 C19 C20 -177.18(14) . . . . ?
C8 C18 C19 C24 3.4(2) . . . . ?
C8 C18 C23 C26 -7.3(2) . . . . ?
C8 C18 C23 C22 177.08(14) . . . . ?
C8 C3 C1 Fe1 -57.4(2) . . . . ?
C8 C3 C1 O2 124.99(13) . . . . ?
C8 C3 C4 C9 -176.46(14) . . . . ?
C8 C3 C4 C5 3.1(2) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C27 C32 C42 C43 112.67(18) . . . . ?
C27 C32 C42 C47 -76.3(2) . . . . ?
C27 C32 C31 C30 0.0(2) . . . . ?
C12 C11 C10 C9 1.5(2) . . . . ?
C12 C11 C10 C15 -179.39(15) . . . . ?
C29 C28 C27 C2 178.14(13) . . . . ?
C29 C28 C27 C32 1.5(2) . . . . ?
C23 C18 C19 C20 6.9(2) . . . . ?
C23 C18 C19 C24 -172.56(15) . . . . ?
C23 C18 C8 C3 -63.88(19) . . . . ?
C23 C18 C8 C7 109.81(17) . . . . ?
C23 C22 C21 C20 4.0(3) . . . . ?
C23 C22 C21 C25 -176.11(17) . . . . ?
C34 C33 C28 C27 94.59(19) . . . . ?
C34 C33 C28 C29 -90.71(18) . . . . ?
C34 C33 C38 C37 -1.8(2) . . . . ?
C34 C33 C38 C41 178.98(15) . . . . ?
C38 C33 C28 C27 -88.85(19) . . . . ?
C38 C33 C28 C29 85.85(18) . . . . ?
C38 C33 C34 C39 179.35(15) . . . . ?
C38 C33 C34 C35 1.0(2) . . . . ?
C38 C37 C36 C35 0.8(3) . . . . ?
C38 C37 C36 C40 -177.28(18) . . . . ?
C13 C14 C9 C4 -164.59(14) . . . . ?
C13 C14 C9 C10 3.8(2) . . . . ?
C42 C43 C44 C45 -1.5(2) . . . . ?
C42 C32 C27 C2 -1.3(2) . . . . ?
C42 C32 C27 C28 175.14(14) . . . . ?
C42 C32 C31 C30 -176.73(15) . . . . ?
C42 C47 C46 C45 -1.2(3) . . . . ?
C31 C32 C27 C2 -177.75(14) . . . . ?
C31 C32 C27 C28 -1.3(2) . . . . ?
C31 C32 C42 C43 -70.82(19) . . . . ?
C31 C32 C42 C47 100.23(18) . . . . ?
C46 C45 C44 C43 0.9(2) . . . . ?
C46 C47 C42 C43 0.6(2) . . . . ?
C46 C47 C42 C32 -170.38(15) . . . . ?
C53 Fe1 C1 O2 77.20(15) . . . . ?
C53 Fe1 C1 C3 -100.39(18) . . . . ?
C10 C11 C12 C13 2.8(2) . . . . ?
C10 C11 C12 C16 -177.06(16) . . . . ?
C52 Fe1 C1 O2 -96.67(11) . . . . ?
C52 Fe1 C1 C3 85.74(16) . . . . ?
C49 C45 C44 C43 179.73(16) . . . . ?
C49 C45 C46 C47 -178.38(16) . . . . ?
C17 C14 C9 C4 14.4(2) . . . . ?
C17 C14 C9 C10 -177.23(14) . . . . ?
C17 C14 C13 C12 -178.33(15) . . . . ?
C26 C23 C22 C21 -174.47(16) . . . . ?
C48 C43 C44 C45 177.02(15) . . . . ?
C48 C43 C42 C32 -6.7(2) . . . . ?
C48 C43 C42 C47 -177.79(15) . . . . ?
C37 C36 C35 C34 -1.6(3) . . . . ?
C24 C19 C20 C21 177.94(16) . . . . ?
C39 C34 C35 C36 -177.67(16) . . . . ?
C16 C12 C13 C14 175.92(16) . . . . ?
C50 C47 C42 C43 -179.72(16) . . . . ?
C50 C47 C42 C32 9.3(2) . . . . ?
C50 C47 C46 C45 179.12(17) . . . . ?
C41 C38 C37 C36 -179.87(17) . . . . ?
C40 C36 C35 C34 176.47(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2334285'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEYLLS
_nottingham_internal_coll_number 17974
_nottingham_internal_coll_client YL/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '13.50, 54.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxyl12
_nottingham_internal_coll_date   05/11/2018
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 05/11/2018
_nottingham_internal_process_user pcxyl12
_nottingham_internal_solution_date 28/02/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 28/02/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 28/02/2023
_nottingham_internal_self_validation_date 28/02/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From Fe1 2.71 eA-3
RESPONSE:An attempt to improve the  absorption correction for this 
compound was performed but led to no improvement. TwinRotMat was 
used to search for potential twinning with the structure but no
twin law was observed. An attempt was made to model this atom as an 
additional Fe atom. When allowed to freely refine, an occupancy of approx. 
3% was found. No other atoms relating to this species could be found, and 
so this was not pursued further.
;

# start Validation Reply Form
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From Fe1 2.71 eA-3
RESPONSE: An attempt to improve the  absorption correction for this 
compound was performed but led to no improvement. TwinRotMat was 
used to search for potential twinning with the structure but no
twin law was observed. An attempt was made to model this atom as an 
additional Fe atom. When allowed to freely refine, an occupancy of approx. 
3% was found. No other atoms relating to this species could be found, and 
so this was not pursued further. 
;
# end Validation Reply Form

_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        FEYLLS
_chemical_formula_moiety         'C52 H50 Fe O4'
_chemical_formula_sum            'C52 H50 Fe O4'
_chemical_formula_weight         794.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 Fe O4'
_chemical_oxdiff_usercomment     
'GVA-1524 FEYLLS #17974 in fomblin on micromount for YL/DLK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.9292(2)
_cell_length_b                   15.7523(3)
_cell_length_c                   12.3261(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.500(2)
_cell_angle_gamma                90
_cell_volume                     2112.29(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5237
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5470
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    3.212
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 6 0.0213
0 -7 -6 0.0244
-6 -1 5 0.0476
6 5 -2 0.0447
0 -6 6 0.0229
0 6 -6 0.0246

_exptl_crystal_preparation       
'REACTED WITH CO AND FREEZED IMMEDIATELY, THEN EXTRACTED BY HEXANE (FIRST EXTRACTION)'
_exptl_crystal_recrystallization_method 'KEPT AT -30 CELSIUS'
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0025 6.9925 5.9958 -0.3993 -0.1511 0.9221
0.0027 -6.9935 -5.9968 0.2656 0.1623 -0.9678
-6.0016 -1.0079 4.9913 -0.8871 -0.4843 0.0274
6.0003 5.0044 -1.9929 0.7443 0.4337 0.4934
-0.0027 -5.9993 5.9963 -0.0065 -0.9541 0.0074
0.0027 5.9993 -5.9963 0.0065 0.9541 -0.0074

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9050
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.611
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  96.00   1.00   13.50    --   43.06-125.00-120.00   68
  2  ω      5.00  43.00   1.00   13.50    --   43.06 -99.00 -30.00   38
  3  ω     19.00 112.00   1.00   13.50    --   43.06  57.00-180.00   93
  4  ω     38.00  88.00   1.00   54.00    --  103.00 -30.00   0.00   50
  5  ω    111.00 162.00   1.00   54.00    --  103.00 125.00-120.00   51
  6  ω     94.00 149.00   1.00   54.00    --  103.00 125.00 -90.00   55
  7  ω     95.00 139.00   1.00   54.00    --  103.00 -15.00 150.00   44
  8  ω     32.00  66.00   1.00   54.00    --  103.00 -15.00 150.00   34
  9  ω     78.00 165.00   1.00   54.00    --  103.00  61.00 -30.00   87
 10  ω     64.00  90.00   1.00   54.00    --  103.00 -30.00-120.00   26
 11  ω     48.00 128.00   1.00   54.00    --  103.00 -61.00-180.00   80
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1337218000
_diffrn_orient_matrix_UB_12      -0.0199471000
_diffrn_orient_matrix_UB_13      -0.0209738000
_diffrn_orient_matrix_UB_21      -0.0111526000
_diffrn_orient_matrix_UB_22      0.0609445000
_diffrn_orient_matrix_UB_23      -0.0981417000
_diffrn_orient_matrix_UB_31      0.0455574000
_diffrn_orient_matrix_UB_32      0.0739191000
_diffrn_orient_matrix_UB_33      0.0752037000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4013
_reflns_number_total             4297
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+2.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1733
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C6(H6), C22(H22), C5(H5), C14(H14), C4(H4), C10(H10), C28(H28),
 C26(H26)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.25780(5) 0.750000 0.66631(5) 0.02472(19) Uani 1 2 d S T P . .
O1 O 0.2663(2) 0.750000 0.8381(2) 0.0313(6) Uani 1 2 d S T P . .
O3 O 0.2954(3) 0.93331(15) 0.6381(2) 0.0551(7) Uani 1 1 d . . . . .
O2 O 0.0563(3) 0.750000 0.4957(3) 0.0557(10) Uani 1 2 d S T P . .
C7 C 0.5401(3) 0.750000 0.6919(3) 0.0218(7) Uani 1 2 d S T P . .
C2 C 0.4361(3) 0.750000 0.6153(3) 0.0215(7) Uani 1 2 d S T P . .
C12 C 0.3545(3) 0.750000 0.4134(3) 0.0268(8) Uani 1 2 d S T P . .
C20 C 0.0466(3) 0.750000 0.8361(3) 0.0240(7) Uani 1 2 d S T P . .
C1 C 0.1653(3) 0.750000 0.7865(3) 0.0224(7) Uani 1 2 d S T P . .
C24 C 0.0476(3) 0.58999(17) 0.8256(2) 0.0305(6) Uani 1 1 d . . . . .
C23 C -0.1652(3) 0.750000 0.9401(3) 0.0277(8) Uani 1 2 d S T P . .
H23 H -0.236870 0.749999 0.978073 0.033 Uiso 1 2 calc R U P . .
C8 C 0.5314(3) 0.750000 0.8133(3) 0.0248(7) Uani 1 2 d S T P . .
C3 C 0.4569(3) 0.750000 0.5032(3) 0.0239(7) Uani 1 2 d S T P . .
C6 C 0.6581(4) 0.750000 0.6590(3) 0.0311(8) Uani 1 2 d S T P . .
H6 H 0.726872 0.750000 0.712321 0.037 Uiso 1 2 calc R U P . .
C21 C -0.0063(2) 0.67227(17) 0.8597(2) 0.0258(5) Uani 1 1 d . . . . .
C25 C 0.0021(3) 0.55357(19) 0.7256(3) 0.0380(7) Uani 1 1 d . . . . .
C22 C -0.1132(2) 0.67370(18) 0.9126(2) 0.0275(6) Uani 1 1 d . . . . .
H22 H -0.150893 0.621766 0.930056 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5294(2) 0.8270(2) 0.8696(2) 0.0345(7) Uani 1 1 d . . . . .
C5 C 0.6768(4) 0.750000 0.5486(3) 0.0357(9) Uani 1 2 d S T P . .
H5 H 0.757697 0.750000 0.526403 0.043 Uiso 1 2 calc R U P . .
C14 C 0.2072(3) 0.6747(2) 0.2908(2) 0.0380(7) Uani 1 1 d . . . . .
H14 H 0.174015 0.622591 0.262700 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3080(3) 0.67299(19) 0.3696(2) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.1544(4) 0.750000 0.2526(3) 0.0380(10) Uani 1 2 d S T P . .
C4 C 0.5761(4) 0.750000 0.4721(3) 0.0321(9) Uani 1 2 d S T P . .
H4 H 0.588173 0.750000 0.396817 0.038 Uiso 1 2 calc R U P . .
C29 C 0.1413(3) 0.5498(2) 0.8919(3) 0.0413(8) Uani 1 1 d . . . . .
C31 C -0.1000(3) 0.5945(2) 0.6536(3) 0.0443(8) Uani 1 1 d . . . . .
H31A H -0.176510 0.591474 0.688909 0.066 Uiso 1 1 calc R U . . .
H31B H -0.110701 0.564745 0.583523 0.066 Uiso 1 1 calc R U . . .
H31C H -0.079452 0.654122 0.641401 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2788(3) 0.8637(2) 0.6532(3) 0.0364(7) Uani 1 1 d . . . . .
C33 C 0.1401(4) 0.750000 0.5594(3) 0.0366(9) Uani 1 2 d S T P . .
C10 C 0.5150(3) 0.8248(3) 0.9812(3) 0.0504(10) Uani 1 1 d . . . . .
H10 H 0.511804 0.876867 1.019763 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5055(4) 0.750000 1.0366(4) 0.0582(17) Uani 1 2 d S T P . .
C18 C 0.5440(4) 0.9112(2) 0.8147(3) 0.0498(9) Uani 1 1 d . . . . .
H18A H 0.625609 0.934399 0.837356 0.075 Uiso 1 1 calc R U . . .
H18B H 0.480864 0.950609 0.835419 0.075 Uiso 1 1 calc R U . . .
H18C H 0.534913 0.903381 0.735426 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3695(4) 0.5892(2) 0.3994(3) 0.0447(8) Uani 1 1 d . . . . .
H16A H 0.422716 0.573214 0.343143 0.067 Uiso 1 1 calc R U . . .
H16B H 0.306686 0.545421 0.404752 0.067 Uiso 1 1 calc R U . . .
H16C H 0.418997 0.594682 0.469685 0.067 Uiso 1 1 calc R U . . .
C17 C 0.0453(4) 0.750000 0.1668(4) 0.0504(13) Uani 1 2 d S T P . .
H17A H 0.073639 0.738554 0.095195 0.076 Uiso 0.5 1 calc R U P A -1
H17B H 0.004835 0.805543 0.165767 0.076 Uiso 0.5 1 calc R U P A -1
H17C H -0.013024 0.705903 0.184085 0.076 Uiso 0.5 1 calc R U P A -1
C28 C 0.1908(4) 0.4749(2) 0.8543(4) 0.0561(11) Uani 1 1 d . . . . .
H28 H 0.254951 0.447376 0.898488 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1858(3) 0.5851(3) 1.0025(3) 0.0505(9) Uani 1 1 d . . . . .
H30A H 0.215580 0.643233 0.994363 0.076 Uiso 1 1 calc R U . . .
H30B H 0.252788 0.549666 1.035993 0.076 Uiso 1 1 calc R U . . .
H30C H 0.117909 0.585402 1.049019 0.076 Uiso 1 1 calc R U . . .
C26 C 0.0546(4) 0.4783(2) 0.6928(4) 0.0529(10) Uani 1 1 d . . . . .
H26 H 0.023692 0.453107 0.625640 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1499(4) 0.4393(2) 0.7548(4) 0.0637(13) Uani 1 1 d . . . . .
C19 C 0.4815(5) 0.750000 1.1551(4) 0.093(3) Uani 1 2 d S T P . .
H19A H 0.502936 0.805608 1.187193 0.140 Uiso 0.5 1 calc R U P B -1
H19B H 0.531700 0.706036 1.194090 0.140 Uiso 0.5 1 calc R U P B -1
H19C H 0.394334 0.738356 1.161153 0.140 Uiso 0.5 1 calc R U P B -1
C32 C 0.2112(6) 0.3616(3) 0.7120(5) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.272188 0.379397 0.663228 0.140 Uiso 1 1 calc R U . . .
H32B H 0.149105 0.325790 0.671812 0.140 Uiso 1 1 calc R U . . .
H32C H 0.252037 0.329487 0.773194 0.140 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 2.111(3) . ?
Fe1 C2 2.105(3) . ?
Fe1 C1 1.872(3) . ?
Fe1 C34 1.814(3) 4_575 ?
Fe1 C34 1.814(3) . ?
Fe1 C33 1.751(4) . ?
O1 C1 1.220(4) . ?
O3 C34 1.130(4) . ?
O2 C33 1.147(5) . ?
C7 C2 1.406(5) . ?
C7 C8 1.508(5) . ?
C7 C6 1.387(5) . ?
C2 C3 1.421(5) . ?
C12 C3 1.497(5) . ?
C12 C13 1.403(3) . ?
C12 C13 1.403(3) 4_575 ?
C20 C1 1.486(5) . ?
C20 C21 1.396(3) . ?
C20 C21 1.396(3) 4_575 ?
C24 C21 1.500(4) . ?
C24 C25 1.407(5) . ?
C24 C29 1.399(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(3) 4_575 ?
C23 C22 1.386(3) . ?
C8 C9 1.399(4) . ?
C8 C9 1.399(4) 4_575 ?
C3 C4 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(5) . ?
C21 C22 1.392(4) . ?
C25 C31 1.503(5) . ?
C25 C26 1.394(5) . ?
C22 H22 0.9500 . ?
C9 C10 1.399(4) . ?
C9 C18 1.505(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(4) . ?
C14 C15 1.381(4) . ?
C13 C16 1.510(5) . ?
C15 C17 1.516(5) . ?
C4 H4 0.9500 . ?
C29 C28 1.397(5) . ?
C29 C30 1.509(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 C19 1.509(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 C32 1.514(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 Fe1 O1 110.31(12) . . ?
C1 Fe1 O1 35.03(13) . . ?
C1 Fe1 C2 145.33(15) . . ?
C34 Fe1 O1 95.47(11) . . ?
C34 Fe1 O1 95.47(11) 4_575 . ?
C34 Fe1 C2 81.07(10) . . ?
C34 Fe1 C2 81.07(10) 4_575 . ?
C34 Fe1 C1 98.79(10) 4_575 . ?
C34 Fe1 C1 98.79(10) . . ?
C34 Fe1 C34 161.43(19) 4_575 . ?
C33 Fe1 O1 135.51(15) . . ?
C33 Fe1 C2 114.19(17) . . ?
C33 Fe1 C1 100.48(18) . . ?
C33 Fe1 C34 91.33(11) . 4_575 ?
C33 Fe1 C34 91.33(11) . . ?
C1 O1 Fe1 61.75(18) . . ?
C2 C7 C8 122.8(3) . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 C8 116.0(3) . . ?
C7 C2 Fe1 120.7(3) . . ?
C7 C2 C3 117.3(3) . . ?
C3 C2 Fe1 122.0(2) . . ?
C13 C12 C3 120.12(17) 4_575 . ?
C13 C12 C3 120.12(17) . . ?
C13 C12 C13 119.7(3) 4_575 . ?
C21 C20 C1 118.72(17) . . ?
C21 C20 C1 118.72(17) 4_575 . ?
C21 C20 C21 122.5(3) . 4_575 ?
O1 C1 Fe1 83.2(2) . . ?
O1 C1 C20 124.6(3) . . ?
C20 C1 Fe1 152.2(3) . . ?
C25 C24 C21 118.9(3) . . ?
C29 C24 C21 120.8(3) . . ?
C29 C24 C25 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 H23 119.8 4_575 . ?
C22 C23 C22 120.3(3) . 4_575 ?
C9 C8 C7 119.88(18) . . ?
C9 C8 C7 119.88(18) 4_575 . ?
C9 C8 C9 120.2(4) . 4_575 ?
C2 C3 C12 122.7(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 C12 116.7(3) . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C20 C21 C24 121.2(2) . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C24 121.0(2) . . ?
C24 C25 C31 121.5(3) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C31 119.8(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C8 C9 C18 122.2(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C18 119.4(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C12 C13 C16 121.7(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C16 119.3(3) . . ?
C14 C15 C14 118.2(4) . 4_575 ?
C14 C15 C17 120.84(18) . . ?
C14 C15 C17 120.84(18) 4_575 . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C24 C29 C30 121.1(3) . . ?
C28 C29 C24 118.2(4) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C34 Fe1 175.0(3) . . ?
O2 C33 Fe1 174.4(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C10 118.5(4) . 4_575 ?
C10 C11 C19 120.7(2) 4_575 . ?
C10 C11 C19 120.7(2) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C28 H28 118.8 . . ?
C27 C28 C29 122.3(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C32 121.3(5) . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 C32 120.2(5) . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C20 180.000(1) . . . . ?
Fe1 C2 C3 C12 0.000(1) . . . . ?
Fe1 C2 C3 C4 180.000(1) . . . . ?
O1 Fe1 C1 C20 180.000(2) . . . . ?
C7 C2 C3 C12 180.000(1) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C7 C8 C9 C18 -4.1(5) . . . . ?
C7 C6 C5 C4 0.000(1) . . . . ?
C2 Fe1 C1 O1 0.000(1) . . . . ?
C2 Fe1 C1 C20 180.000(1) . . . . ?
C2 C7 C8 C9 91.0(3) . . . 4_575 ?
C2 C7 C8 C9 -91.0(3) . . . . ?
C2 C7 C6 C5 0.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C12 C3 C4 C5 180.000(1) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C1 C20 C21 C24 -6.3(5) . . . . ?
C1 C20 C21 C22 175.9(3) . . . . ?
C24 C21 C22 C23 -177.5(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C24 C29 C28 C27 -0.5(5) . . . . ?
C8 C7 C2 Fe1 0.000(1) . . . . ?
C8 C7 C2 C3 180.000(1) . . . . ?
C8 C7 C6 C5 180.000(1) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C3 C12 C13 C14 175.9(3) . . . . ?
C3 C12 C13 C16 -8.5(5) . . . . ?
C6 C7 C2 Fe1 180.000(1) . . . . ?
C6 C7 C2 C3 0.000(1) . . . . ?
C6 C7 C8 C9 -89.0(3) . . . 4_575 ?
C6 C7 C8 C9 89.0(3) . . . . ?
C6 C5 C4 C3 0.000(1) . . . . ?
C21 C20 C1 Fe1 90.8(3) . . . . ?
C21 C20 C1 Fe1 -90.8(3) 4_575 . . . ?
C21 C20 C1 O1 -89.2(3) . . . . ?
C21 C20 C1 O1 89.2(3) 4_575 . . . ?
C21 C20 C21 C24 175.2(2) 4_575 . . . ?
C21 C20 C21 C22 -2.6(5) 4_575 . . . ?
C21 C24 C25 C31 -0.9(4) . . . . ?
C21 C24 C25 C26 178.3(3) . . . . ?
C21 C24 C29 C28 -177.8(3) . . . . ?
C21 C24 C29 C30 3.6(4) . . . . ?
C25 C24 C21 C20 -93.3(3) . . . . ?
C25 C24 C21 C22 84.4(3) . . . . ?
C25 C24 C29 C28 2.4(4) . . . . ?
C25 C24 C29 C30 -176.2(3) . . . . ?
C25 C26 C27 C28 2.4(5) . . . . ?
C25 C26 C27 C32 -174.9(3) . . . . ?
C22 C23 C22 C21 1.8(5) 4_575 . . . ?
C9 C8 C9 C10 -5.2(5) 4_575 . . . ?
C9 C8 C9 C18 173.8(2) 4_575 . . . ?
C9 C10 C11 C10 2.5(6) . . . 4_575 ?
C9 C10 C11 C19 -175.8(4) . . . . ?
C13 C12 C3 C2 91.3(3) 4_575 . . . ?
C13 C12 C3 C2 -91.3(3) . . . . ?
C13 C12 C3 C4 -88.7(3) 4_575 . . . ?
C13 C12 C3 C4 88.7(3) . . . . ?
C13 C12 C13 C14 -6.7(5) 4_575 . . . ?
C13 C12 C13 C16 168.8(2) 4_575 . . . ?
C13 C14 C15 C14 2.8(6) . . . 4_575 ?
C13 C14 C15 C17 179.8(3) . . . . ?
C15 C14 C13 C12 1.9(5) . . . . ?
C15 C14 C13 C16 -173.7(3) . . . . ?
C29 C24 C21 C20 86.8(4) . . . . ?
C29 C24 C21 C22 -95.4(3) . . . . ?
C29 C24 C25 C31 178.9(3) . . . . ?
C29 C24 C25 C26 -1.8(4) . . . . ?
C29 C28 C27 C26 -1.8(5) . . . . ?
C29 C28 C27 C32 175.4(3) . . . . ?
C31 C25 C26 C27 178.7(3) . . . . ?
C34 Fe1 C1 O1 -86.99(11) . . . . ?
C34 Fe1 C1 O1 86.99(11) 4_575 . . . ?
C34 Fe1 C1 C20 93.01(11) . . . . ?
C34 Fe1 C1 C20 -93.01(11) 4_575 . . . ?
C33 Fe1 C1 O1 180.000(1) . . . . ?
C33 Fe1 C1 C20 0.000(2) . . . . ?
C18 C9 C10 C11 -177.8(3) . . . . ?
C30 C29 C28 C27 178.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.903
####################################################################### 
# 
# 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_2Mes_nosolv1
_database_code_depnum_ccdc_archive 'CCDC 2334291'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLG
_nottingham_internal_coll_number 19242
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'fine \w scans'
_nottingham_internal_coll_frame_time 0.2
_nottingham_internal_coll_frame_width 0.01
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   26/01/2023
_nottingham_internal_coll_location DLS
_nottingham_internal_coll_instrument i19-EH1
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date ?
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date 20/02/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 O2'
_chemical_formula_sum            'C52 H50 O2'
_chemical_formula_weight         706.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
-x+1/2,y+1/2,-z+1/2

_cell_length_a                   19.62240(10)
_cell_length_b                   20.01400(10)
_cell_length_c                   22.41850(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.5960(10)
_cell_angle_gamma                90
_cell_volume                     8005.46(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    50497
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      34.48721644931252
_cell_measurement_theta_min      1.1206669543036973
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9790707642258739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 8.0.007: AIMLESS, version 0.7.9 : 10/06/22
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            132890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_min         1.127
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17695
_reflns_number_total             24396
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         24396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1948
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C22(H22), C24(H24), C31(H31),
 C32(H32), C33(H33), C37(H37), C39(H39), C46(H46), C48(H48), C59(H59), C60(H60),
  C61(H61), C65(H65), C67(H67), C74(H74), C76(H76), C83(H83), C84(H84),
 C85(H85), C89(H89), C91(H91), C98(H98), C100(H100)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C41(H41a,H41b,H41c), C42(H42a,
 H42b,H42c), C43(H43a,H43b,H43c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c),
 C52(H52a,H52b,H52c), C69(H69a,H69b,H69c), C70(H70a,H70b,H70c), C71(H71a,H71b,
 H71c), C78(H78a,H78b,H78c), C79(H79a,H79b,H79c), C80(H80a,H80b,H80c), C93(H93a,
 H93b,H93c), C94(H94a,H94b,H94c), C95(H95a,H95b,H95c), C102(H10a,H10b,H10c),
 C103(H10d,H10e,H10f), C104(H10g,H10h,H10i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.01163(6) 0.68730(6) 0.60996(5) 0.0411(3) Uani 1 1 d . . . . .
O2 O 0.25621(6) 0.73762(5) 0.66622(6) 0.0396(2) Uani 1 1 d . . . . .
C1 C 0.07774(8) 0.70045(7) 0.62657(6) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.13427(7) 0.68130(6) 0.60239(6) 0.0272(2) Uani 1 1 d . . . . .
C3 C 0.19150(8) 0.72358(6) 0.65244(6) 0.0294(3) Uani 1 1 d . . . . .
C4 C 0.13530(7) 0.74082(6) 0.67858(6) 0.0258(2) Uani 1 1 d . . . . .
C5 C 0.13195(7) 0.63528(6) 0.55154(6) 0.0268(2) Uani 1 1 d . . . . .
C6 C 0.07125(8) 0.63963(6) 0.48888(6) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.06567(9) 0.59169(7) 0.44184(7) 0.0356(3) Uani 1 1 d . . . . .
H7 H 0.025179 0.593486 0.399614 0.043 Uiso 1 1 calc R U . . .
C8 C 0.11893(9) 0.54140(7) 0.45640(7) 0.0391(3) Uani 1 1 d . . . . .
H8 H 0.113780 0.508342 0.424390 0.047 Uiso 1 1 calc R U . . .
C9 C 0.17934(9) 0.53890(7) 0.51691(7) 0.0364(3) Uani 1 1 d . . . . .
H9 H 0.215787 0.504690 0.525538 0.044 Uiso 1 1 calc R U . . .
C10 C 0.18772(8) 0.58584(6) 0.56563(6) 0.0298(3) Uani 1 1 d . . . . .
C11 C 0.01966(7) 0.69798(7) 0.47340(6) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.04852(7) 0.76242(7) 0.47289(6) 0.0293(3) Uani 1 1 d . . . . .
C13 C 0.00184(8) 0.81743(7) 0.46385(7) 0.0348(3) Uani 1 1 d . . . . .
H13 H 0.021305 0.860912 0.463968 0.042 Uiso 1 1 calc R U . . .
C14 C -0.07229(8) 0.81069(8) 0.45466(7) 0.0402(3) Uani 1 1 d . . . . .
C15 C -0.10039(8) 0.74660(9) 0.45241(7) 0.0402(3) Uani 1 1 d . . . . .
H15 H -0.151702 0.741216 0.443969 0.048 Uiso 1 1 calc R U . . .
C16 C -0.05600(8) 0.69021(8) 0.46208(7) 0.0350(3) Uani 1 1 d . . . . .
C17 C 0.12761(8) 0.77402(7) 0.48002(7) 0.0343(3) Uani 1 1 d . . . . .
H17A H 0.162165 0.772657 0.526567 0.051 Uiso 1 1 calc R U . . .
H17B H 0.130742 0.817830 0.461791 0.051 Uiso 1 1 calc R U . . .
H17C H 0.141250 0.739105 0.456326 0.051 Uiso 1 1 calc R U . . .
C18 C -0.12048(10) 0.87207(10) 0.44710(10) 0.0550(4) Uani 1 1 d . . . . .
H18A H -0.089010 0.908971 0.472647 0.083 Uiso 1 1 calc R U . . .
H18B H -0.158910 0.862118 0.463039 0.083 Uiso 1 1 calc R U . . .
H18C H -0.144670 0.884798 0.400719 0.083 Uiso 1 1 calc R U . . .
C19 C -0.08761(9) 0.62258(9) 0.46549(8) 0.0433(4) Uani 1 1 d . . . . .
H19A H -0.075584 0.591094 0.437789 0.065 Uiso 1 1 calc R U . . .
H19B H -0.142143 0.625898 0.449932 0.065 Uiso 1 1 calc R U . . .
H19C H -0.065705 0.606689 0.510958 0.065 Uiso 1 1 calc R U . . .
C20 C 0.25269(8) 0.58161(6) 0.63107(7) 0.0313(3) Uani 1 1 d . . . . .
C21 C 0.24364(8) 0.55357(6) 0.68474(7) 0.0335(3) Uani 1 1 d . . . . .
C22 C 0.30582(9) 0.54923(7) 0.74498(7) 0.0387(3) Uani 1 1 d . . . . .
H22 H 0.299900 0.530221 0.781371 0.046 Uiso 1 1 calc R U . . .
C23 C 0.37564(9) 0.57177(8) 0.75320(8) 0.0411(3) Uani 1 1 d . . . . .
C24 C 0.38368(9) 0.59992(8) 0.69959(8) 0.0425(3) Uani 1 1 d . . . . .
H24 H 0.431449 0.615773 0.704749 0.051 Uiso 1 1 calc R U . . .
C25 C 0.32315(9) 0.60527(8) 0.63871(7) 0.0373(3) Uani 1 1 d . . . . .
C26 C 0.16802(9) 0.52825(7) 0.67771(7) 0.0402(3) Uani 1 1 d . . . . .
H26A H 0.134384 0.566214 0.672196 0.060 Uiso 1 1 calc R U . . .
H26B H 0.174015 0.503124 0.717105 0.060 Uiso 1 1 calc R U . . .
H26C H 0.146676 0.499005 0.639257 0.060 Uiso 1 1 calc R U . . .
C27 C 0.44278(11) 0.56793(10) 0.81889(9) 0.0550(4) Uani 1 1 d . . . . .
H27A H 0.453320 0.612371 0.839047 0.082 Uiso 1 1 calc R U . . .
H27B H 0.486472 0.552016 0.812441 0.082 Uiso 1 1 calc R U . . .
H27C H 0.431990 0.536907 0.847672 0.082 Uiso 1 1 calc R U . . .
C28 C 0.33259(10) 0.63952(10) 0.58270(8) 0.0483(4) Uani 1 1 d . . . . .
H28A H 0.305562 0.682146 0.573218 0.072 Uiso 1 1 calc R U . . .
H28B H 0.312402 0.610935 0.543702 0.072 Uiso 1 1 calc R U . . .
H28C H 0.385947 0.647740 0.594790 0.072 Uiso 1 1 calc R U . . .
C29 C 0.13953(7) 0.77958(6) 0.73467(6) 0.0253(2) Uani 1 1 d . . . . .
C30 C 0.17780(7) 0.84149(6) 0.74820(6) 0.0267(2) Uani 1 1 d . . . . .
C31 C 0.18681(8) 0.87615(7) 0.80505(7) 0.0325(3) Uani 1 1 d . . . . .
H31 H 0.212547 0.917707 0.814717 0.039 Uiso 1 1 calc R U . . .
C32 C 0.15839(9) 0.85027(7) 0.84757(7) 0.0349(3) Uani 1 1 d . . . . .
H32 H 0.166038 0.873605 0.886759 0.042 Uiso 1 1 calc R U . . .
C33 C 0.11908(8) 0.79081(7) 0.83319(6) 0.0323(3) Uani 1 1 d . . . . .
H33 H 0.099447 0.773981 0.862449 0.039 Uiso 1 1 calc R U . . .
C34 C 0.10776(7) 0.75513(6) 0.77651(6) 0.0268(2) Uani 1 1 d . . . . .
C35 C 0.20155(8) 0.87342(6) 0.69977(6) 0.0283(3) Uani 1 1 d . . . . .
C36 C 0.27741(8) 0.88081(6) 0.71362(6) 0.0294(3) Uani 1 1 d . . . . .
C37 C 0.29712(9) 0.91381(7) 0.66783(7) 0.0349(3) Uani 1 1 d . . . . .
H37 H 0.348578 0.918165 0.676418 0.042 Uiso 1 1 calc R U . . .
C38 C 0.24319(10) 0.94024(7) 0.61029(7) 0.0380(3) Uani 1 1 d . . . . .
C39 C 0.16835(9) 0.93223(7) 0.59747(7) 0.0364(3) Uani 1 1 d . . . . .
H39 H 0.131198 0.949912 0.558014 0.044 Uiso 1 1 calc R U . . .
C40 C 0.14593(8) 0.89869(6) 0.64122(7) 0.0324(3) Uani 1 1 d . . . . .
C41 C 0.33772(8) 0.85218(7) 0.77507(7) 0.0351(3) Uani 1 1 d . . . . .
H41A H 0.333106 0.871048 0.813558 0.053 Uiso 1 1 calc R U . . .
H41B H 0.387038 0.863364 0.776581 0.053 Uiso 1 1 calc R U . . .
H41C H 0.332251 0.803508 0.775040 0.053 Uiso 1 1 calc R U . . .
C42 C 0.26535(12) 0.97758(8) 0.56205(9) 0.0508(4) Uani 1 1 d . . . . .
H42A H 0.319605 0.985209 0.581835 0.076 Uiso 1 1 calc R U . . .
H42B H 0.239202 1.020620 0.551219 0.076 Uiso 1 1 calc R U . . .
H42C H 0.251532 0.951007 0.521987 0.076 Uiso 1 1 calc R U . . .
C43 C 0.06359(9) 0.89228(8) 0.62528(7) 0.0392(3) Uani 1 1 d . . . . .
H43A H 0.046744 0.846845 0.609865 0.059 Uiso 1 1 calc R U . . .
H43B H 0.035170 0.924399 0.590907 0.059 Uiso 1 1 calc R U . . .
H43C H 0.055339 0.901421 0.664717 0.059 Uiso 1 1 calc R U . . .
C44 C 0.06724(7) 0.68990(6) 0.76453(6) 0.0275(2) Uani 1 1 d . . . . .
C45 C -0.01115(7) 0.68732(7) 0.73344(6) 0.0308(3) Uani 1 1 d . . . . .
C46 C -0.04652(8) 0.62552(8) 0.72626(7) 0.0359(3) Uani 1 1 d . . . . .
H46 H -0.099707 0.623496 0.706109 0.043 Uiso 1 1 calc R U . . .
C47 C -0.00584(8) 0.56691(8) 0.74786(7) 0.0366(3) Uani 1 1 d . . . . .
C48 C 0.07150(8) 0.57044(7) 0.77826(7) 0.0352(3) Uani 1 1 d . . . . .
H48 H 0.099576 0.530495 0.793461 0.042 Uiso 1 1 calc R U . . .
C49 C 0.10940(8) 0.63129(7) 0.78716(7) 0.0305(3) Uani 1 1 d . . . . .
C50 C -0.05711(8) 0.74912(8) 0.70392(8) 0.0387(3) Uani 1 1 d . . . . .
H50A H -0.055833 0.758716 0.661533 0.058 Uiso 1 1 calc R U . . .
H50B H -0.036258 0.787109 0.733553 0.058 Uiso 1 1 calc R U . . .
H50C H -0.109054 0.741620 0.697541 0.058 Uiso 1 1 calc R U . . .
C51 C -0.04452(11) 0.49954(9) 0.73760(9) 0.0512(4) Uani 1 1 d . . . . .
H51A H -0.021917 0.468801 0.716950 0.077 Uiso 1 1 calc R U . . .
H51B H -0.097941 0.504903 0.709161 0.077 Uiso 1 1 calc R U . . .
H51C H -0.038694 0.481387 0.780057 0.077 Uiso 1 1 calc R U . . .
C52 C 0.19334(8) 0.63319(7) 0.82000(8) 0.0381(3) Uani 1 1 d . . . . .
H52A H 0.212521 0.588647 0.836813 0.057 Uiso 1 1 calc R U . . .
H52B H 0.209464 0.665109 0.856443 0.057 Uiso 1 1 calc R U . . .
H52C H 0.212925 0.647063 0.788216 0.057 Uiso 1 1 calc R U . . .
O3 O 0.56000(6) 0.63065(5) 0.71677(6) 0.0422(3) Uani 1 1 d . . . . .
O4 O 0.77889(6) 0.68279(5) 0.70457(5) 0.0366(2) Uani 1 1 d . . . . .
C53 C 0.61856(7) 0.64499(6) 0.71355(6) 0.0292(3) Uani 1 1 d . . . . .
C54 C 0.68014(7) 0.69256(6) 0.74712(6) 0.0256(2) Uani 1 1 d . . . . .
C55 C 0.72055(7) 0.66905(6) 0.70796(6) 0.0275(2) Uani 1 1 d . . . . .
C56 C 0.65833(7) 0.62174(6) 0.67421(6) 0.0250(2) Uani 1 1 d . . . . .
C57 C 0.69521(7) 0.74300(6) 0.79740(6) 0.0258(2) Uani 1 1 d . . . . .
C58 C 0.63985(8) 0.79137(6) 0.78909(6) 0.0277(2) Uani 1 1 d . . . . .
C59 C 0.65560(8) 0.84075(7) 0.83704(7) 0.0329(3) Uani 1 1 d . . . . .
H59 H 0.618929 0.873808 0.832203 0.040 Uiso 1 1 calc R U . . .
C60 C 0.72364(9) 0.84243(7) 0.89149(7) 0.0353(3) Uani 1 1 d . . . . .
H60 H 0.733475 0.876773 0.923252 0.042 Uiso 1 1 calc R U . . .
C61 C 0.77742(8) 0.79413(7) 0.89975(6) 0.0329(3) Uani 1 1 d . . . . .
H61 H 0.823771 0.795450 0.937457 0.039 Uiso 1 1 calc R U . . .
C62 C 0.76437(7) 0.74357(6) 0.85340(6) 0.0275(2) Uani 1 1 d . . . . .
C63 C 0.56833(8) 0.79476(6) 0.72861(6) 0.0286(3) Uani 1 1 d . . . . .
C64 C 0.50060(8) 0.77682(7) 0.73142(6) 0.0315(3) Uani 1 1 d . . . . .
C65 C 0.43360(8) 0.78430(7) 0.67575(7) 0.0352(3) Uani 1 1 d . . . . .
H65 H 0.387797 0.771441 0.677365 0.042 Uiso 1 1 calc R U . . .
C66 C 0.43265(8) 0.81039(7) 0.61757(7) 0.0352(3) Uani 1 1 d . . . . .
C67 C 0.50026(8) 0.82723(7) 0.61564(6) 0.0338(3) Uani 1 1 d . . . . .
H67 H 0.500009 0.844755 0.576164 0.041 Uiso 1 1 calc R U . . .
C68 C 0.56869(8) 0.81920(6) 0.66994(6) 0.0312(3) Uani 1 1 d . . . . .
C69 C 0.49973(9) 0.74746(8) 0.79338(7) 0.0375(3) Uani 1 1 d . . . . .
H69A H 0.515065 0.781663 0.827771 0.056 Uiso 1 1 calc R U . . .
H69B H 0.534573 0.709662 0.807988 0.056 Uiso 1 1 calc R U . . .
H69C H 0.449004 0.732048 0.784477 0.056 Uiso 1 1 calc R U . . .
C70 C 0.35967(10) 0.81903(9) 0.55746(7) 0.0459(4) Uani 1 1 d . . . . .
H70A H 0.361926 0.859856 0.534216 0.069 Uiso 1 1 calc R U . . .
H70B H 0.318206 0.822355 0.570864 0.069 Uiso 1 1 calc R U . . .
H70C H 0.351626 0.780459 0.528365 0.069 Uiso 1 1 calc R U . . .
C71 C 0.64038(9) 0.83712(7) 0.66419(7) 0.0369(3) Uani 1 1 d . . . . .
H71A H 0.660739 0.797286 0.652011 0.055 Uiso 1 1 calc R U . . .
H71B H 0.676886 0.854169 0.706389 0.055 Uiso 1 1 calc R U . . .
H71C H 0.630101 0.871528 0.630445 0.055 Uiso 1 1 calc R U . . .
C72 C 0.82013(7) 0.68882(6) 0.86626(6) 0.0281(3) Uani 1 1 d . . . . .
C73 C 0.88869(8) 0.70060(7) 0.86184(6) 0.0310(3) Uani 1 1 d . . . . .
C74 C 0.94012(8) 0.64856(8) 0.87571(7) 0.0344(3) Uani 1 1 d . . . . .
H74 H 0.985579 0.656063 0.871262 0.041 Uiso 1 1 calc R U . . .
C75 C 0.92725(8) 0.58635(8) 0.89574(7) 0.0355(3) Uani 1 1 d . . . . .
C76 C 0.86014(8) 0.57586(7) 0.90120(7) 0.0344(3) Uani 1 1 d . . . . .
H76 H 0.851018 0.533560 0.915690 0.041 Uiso 1 1 calc R U . . .
C77 C 0.80563(8) 0.62568(7) 0.88602(6) 0.0309(3) Uani 1 1 d . . . . .
C78 C 0.90614(9) 0.76779(8) 0.84139(8) 0.0387(3) Uani 1 1 d . . . . .
H78A H 0.912406 0.800761 0.875604 0.058 Uiso 1 1 calc R U . . .
H78B H 0.864867 0.781518 0.800241 0.058 Uiso 1 1 calc R U . . .
H78C H 0.952517 0.764841 0.835005 0.058 Uiso 1 1 calc R U . . .
C79 C 0.98502(9) 0.53127(9) 0.91179(9) 0.0464(4) Uani 1 1 d . . . . .
H79A H 1.019403 0.533651 0.958339 0.070 Uiso 1 1 calc R U . . .
H79B H 1.013326 0.536688 0.884956 0.070 Uiso 1 1 calc R U . . .
H79C H 0.959733 0.487800 0.902469 0.070 Uiso 1 1 calc R U . . .
C80 C 0.73385(8) 0.61198(7) 0.89326(7) 0.0360(3) Uani 1 1 d . . . . .
H80A H 0.691954 0.610266 0.849767 0.054 Uiso 1 1 calc R U . . .
H80B H 0.725065 0.647684 0.919149 0.054 Uiso 1 1 calc R U . . .
H80C H 0.737887 0.569086 0.915571 0.054 Uiso 1 1 calc R U . . .
C81 C 0.64384(7) 0.57136(6) 0.62397(6) 0.0241(2) Uani 1 1 d . . . . .
C82 C 0.64674(7) 0.58845(6) 0.56386(6) 0.0260(2) Uani 1 1 d . . . . .
C83 C 0.63403(8) 0.53855(7) 0.51733(7) 0.0319(3) Uani 1 1 d . . . . .
H83 H 0.636792 0.548961 0.477053 0.038 Uiso 1 1 calc R U . . .
C84 C 0.61737(9) 0.47372(7) 0.52880(7) 0.0374(3) Uani 1 1 d . . . . .
H84 H 0.607954 0.440394 0.496143 0.045 Uiso 1 1 calc R U . . .
C85 C 0.61443(8) 0.45753(7) 0.58757(7) 0.0357(3) Uani 1 1 d . . . . .
H85 H 0.603031 0.412978 0.594885 0.043 Uiso 1 1 calc R U . . .
C86 C 0.62786(7) 0.50525(6) 0.63616(6) 0.0276(2) Uani 1 1 d . . . . .
C87 C 0.65450(7) 0.65914(6) 0.54627(6) 0.0256(2) Uani 1 1 d . . . . .
C88 C 0.59272(7) 0.70231(6) 0.52824(6) 0.0274(2) Uani 1 1 d . . . . .
C89 C 0.59799(8) 0.76651(7) 0.50669(6) 0.0309(3) Uani 1 1 d . . . . .
H89 H 0.555825 0.795391 0.493583 0.037 Uiso 1 1 calc R U . . .
C90 C 0.66374(8) 0.78947(7) 0.50388(6) 0.0330(3) Uani 1 1 d . . . . .
C91 C 0.72444(8) 0.74614(7) 0.52284(7) 0.0325(3) Uani 1 1 d . . . . .
H91 H 0.769685 0.761365 0.521598 0.039 Uiso 1 1 calc R U . . .
C92 C 0.72112(7) 0.68110(7) 0.54361(6) 0.0287(3) Uani 1 1 d . . . . .
C93 C 0.51957(8) 0.68013(7) 0.52952(7) 0.0338(3) Uani 1 1 d . . . . .
H93A H 0.505970 0.635903 0.509234 0.051 Uiso 1 1 calc R U . . .
H93B H 0.480047 0.712221 0.505093 0.051 Uiso 1 1 calc R U . . .
H93C H 0.525353 0.677902 0.575049 0.051 Uiso 1 1 calc R U . . .
C94 C 0.66764(10) 0.85933(8) 0.48042(8) 0.0438(4) Uani 1 1 d . . . . .
H94A H 0.717952 0.867583 0.482844 0.066 Uiso 1 1 calc R U . . .
H94B H 0.656839 0.891590 0.508234 0.066 Uiso 1 1 calc R U . . .
H94C H 0.630651 0.864256 0.434929 0.066 Uiso 1 1 calc R U . . .
C95 C 0.78776(8) 0.63561(8) 0.56197(7) 0.0361(3) Uani 1 1 d . . . . .
H95A H 0.793843 0.609732 0.600980 0.054 Uiso 1 1 calc R U . . .
H95B H 0.832908 0.662366 0.571380 0.054 Uiso 1 1 calc R U . . .
H95C H 0.779978 0.605084 0.525525 0.054 Uiso 1 1 calc R U . . .
C96 C 0.63035(7) 0.48447(6) 0.70088(6) 0.0291(3) Uani 1 1 d . . . . .
C97 C 0.70005(8) 0.47643(6) 0.75458(7) 0.0309(3) Uani 1 1 d . . . . .
C98 C 0.70176(8) 0.45263(7) 0.81330(7) 0.0354(3) Uani 1 1 d . . . . .
H98 H 0.748799 0.446916 0.849618 0.042 Uiso 1 1 calc R U . . .
C99 C 0.63616(9) 0.43681(8) 0.82055(7) 0.0380(3) Uani 1 1 d . . . . .
C100 C 0.56830(8) 0.44546(7) 0.76708(7) 0.0373(3) Uani 1 1 d . . . . .
H100 H 0.523343 0.435023 0.771410 0.045 Uiso 1 1 calc R U . . .
C101 C 0.56376(8) 0.46893(7) 0.70720(7) 0.0324(3) Uani 1 1 d . . . . .
C102 C 0.77247(8) 0.49083(7) 0.74817(7) 0.0355(3) Uani 1 1 d . . . . .
H10A H 0.776783 0.538986 0.742613 0.053 Uiso 1 1 calc R U . . .
H10B H 0.772514 0.467123 0.709940 0.053 Uiso 1 1 calc R U . . .
H10C H 0.814983 0.475697 0.787820 0.053 Uiso 1 1 calc R U . . .
C103 C 0.64000(10) 0.41091(10) 0.88527(8) 0.0547(5) Uani 1 1 d . . . . .
H10D H 0.671422 0.370779 0.897961 0.082 Uiso 1 1 calc R U . . .
H10E H 0.589400 0.399882 0.880708 0.082 Uiso 1 1 calc R U . . .
H10F H 0.661650 0.445308 0.919065 0.082 Uiso 1 1 calc R U . . .
C104 C 0.48861(8) 0.47676(8) 0.65035(8) 0.0412(3) Uani 1 1 d . . . . .
H10G H 0.482440 0.442131 0.617584 0.062 Uiso 1 1 calc R U . . .
H10H H 0.485440 0.520939 0.630513 0.062 Uiso 1 1 calc R U . . .
H10I H 0.448938 0.472310 0.665868 0.062 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
O1 C1 1.2201(16) . ?
O2 C3 1.2083(16) . ?
C1 C2 1.4736(18) . ?
C1 C4 1.4804(18) . ?
C2 C3 1.4790(18) . ?
C2 C5 1.4513(17) . ?
C3 C4 1.4889(17) . ?
C4 C29 1.4501(16) . ?
C5 C6 1.4166(19) . ?
C5 C10 1.4103(18) . ?
C6 C7 1.3959(18) . ?
C6 C11 1.4888(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3976(18) . ?
C10 C20 1.492(2) . ?
C11 C12 1.4105(19) . ?
C11 C16 1.4068(19) . ?
C12 C13 1.3920(19) . ?
C12 C17 1.5105(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 C15 1.389(2) . ?
C14 C18 1.516(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 C19 1.504(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4044(19) . ?
C20 C25 1.403(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.513(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(2) . ?
C23 C24 1.394(2) . ?
C23 C27 1.515(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 C28 1.508(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4146(17) . ?
C29 C34 1.4126(17) . ?
C30 C31 1.3961(17) . ?
C30 C35 1.4918(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3896(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3924(18) . ?
C34 C44 1.4936(18) . ?
C35 C36 1.3963(19) . ?
C35 C40 1.406(2) . ?
C36 C37 1.4035(18) . ?
C36 C41 1.506(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(2) . ?
C38 C39 1.383(2) . ?
C38 C42 1.519(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(2) . ?
C40 C43 1.508(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.4006(19) . ?
C44 C49 1.4030(19) . ?
C45 C46 1.394(2) . ?
C45 C50 1.512(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(2) . ?
C47 C48 1.383(2) . ?
C47 C51 1.517(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.3973(19) . ?
C49 C52 1.499(2) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O3 C53 1.2152(16) . ?
O4 C55 1.2099(16) . ?
C53 C54 1.4752(18) . ?
C53 C56 1.4752(17) . ?
C54 C55 1.4834(17) . ?
C54 C57 1.4491(17) . ?
C55 C56 1.4803(18) . ?
C56 C81 1.4489(16) . ?
C57 C58 1.4082(18) . ?
C57 C62 1.4141(19) . ?
C58 C59 1.3968(18) . ?
C58 C63 1.4929(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.3958(18) . ?
C62 C72 1.4894(18) . ?
C63 C64 1.4033(19) . ?
C63 C68 1.4061(18) . ?
C64 C65 1.394(2) . ?
C64 C69 1.5149(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(2) . ?
C66 C67 1.387(2) . ?
C66 C70 1.513(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(2) . ?
C68 C71 1.508(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.4094(18) . ?
C72 C77 1.4068(19) . ?
C73 C74 1.392(2) . ?
C73 C78 1.506(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(2) . ?
C75 C76 1.388(2) . ?
C75 C79 1.513(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.3969(19) . ?
C77 C80 1.5086(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.4143(17) . ?
C81 C86 1.4124(17) . ?
C82 C83 1.3897(17) . ?
C82 C87 1.4934(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.3891(18) . ?
C86 C96 1.4905(18) . ?
C87 C88 1.4042(18) . ?
C87 C92 1.4037(17) . ?
C88 C89 1.3917(18) . ?
C88 C93 1.5139(18) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(2) . ?
C90 C91 1.389(2) . ?
C90 C94 1.507(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.3931(19) . ?
C92 C95 1.5034(19) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.4054(19) . ?
C96 C101 1.4065(19) . ?
C97 C98 1.387(2) . ?
C97 C102 1.5143(19) . ?
C98 H98 0.9500 . ?
C98 C99 1.399(2) . ?
C99 C100 1.383(2) . ?
C99 C103 1.513(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.390(2) . ?
C101 C104 1.503(2) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 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 C1 C2 134.35(12) . . ?
O1 C1 C4 136.37(12) . . ?
C2 C1 C4 89.28(10) . . ?
C1 C2 C3 91.27(10) . . ?
C5 C2 C1 132.19(12) . . ?
C5 C2 C3 136.44(12) . . ?
O2 C3 C2 135.42(12) . . ?
O2 C3 C4 135.83(12) . . ?
C2 C3 C4 88.75(10) . . ?
C1 C4 C3 90.62(10) . . ?
C29 C4 C1 136.44(11) . . ?
C29 C4 C3 132.90(12) . . ?
C6 C5 C2 118.59(12) . . ?
C10 C5 C2 120.10(12) . . ?
C10 C5 C6 121.26(11) . . ?
C5 C6 C11 119.27(11) . . ?
C7 C6 C5 118.44(13) . . ?
C7 C6 C11 122.07(12) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.39(13) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.75(12) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.11(13) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C20 121.71(11) . . ?
C9 C10 C5 117.95(13) . . ?
C9 C10 C20 120.30(12) . . ?
C12 C11 C6 118.86(11) . . ?
C16 C11 C6 121.30(12) . . ?
C16 C11 C12 119.78(13) . . ?
C11 C12 C17 122.55(12) . . ?
C13 C12 C11 118.84(12) . . ?
C13 C12 C17 118.60(12) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.02(14) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 118.08(14) . . ?
C13 C14 C18 120.27(15) . . ?
C15 C14 C18 121.64(15) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.14(14) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C19 121.13(14) . . ?
C15 C16 C11 119.04(13) . . ?
C15 C16 C19 119.66(13) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 120.26(12) . . ?
C25 C20 C10 119.74(12) . . ?
C25 C20 C21 119.99(13) . . ?
C20 C21 C26 120.85(13) . . ?
C22 C21 C20 118.85(14) . . ?
C22 C21 C26 120.30(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.89(14) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.63(14) . . ?
C22 C23 C27 121.77(16) . . ?
C24 C23 C27 119.58(16) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.33(15) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C28 120.53(14) . . ?
C24 C25 C20 119.30(14) . . ?
C24 C25 C28 120.08(15) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 119.23(11) . . ?
C34 C29 C4 120.57(11) . . ?
C34 C29 C30 120.17(11) . . ?
C29 C30 C35 121.18(11) . . ?
C31 C30 C29 119.03(11) . . ?
C31 C30 C35 119.48(11) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.43(12) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.36(12) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.09(12) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C44 122.18(11) . . ?
C33 C34 C29 118.78(12) . . ?
C33 C34 C44 118.89(11) . . ?
C36 C35 C30 120.71(12) . . ?
C36 C35 C40 120.71(12) . . ?
C40 C35 C30 118.51(12) . . ?
C35 C36 C37 118.69(13) . . ?
C35 C36 C41 121.47(12) . . ?
C37 C36 C41 119.81(13) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.56(14) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C42 121.03(15) . . ?
C39 C38 C37 118.79(13) . . ?
C39 C38 C42 120.18(15) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.69(14) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C43 121.95(12) . . ?
C39 C40 C35 118.53(14) . . ?
C39 C40 C43 119.49(13) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C34 120.93(12) . . ?
C45 C44 C49 120.61(12) . . ?
C49 C44 C34 118.43(11) . . ?
C44 C45 C50 121.28(12) . . ?
C46 C45 C44 118.75(13) . . ?
C46 C45 C50 119.85(13) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.54(13) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C51 121.30(14) . . ?
C48 C47 C46 118.87(13) . . ?
C48 C47 C51 119.82(15) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.64(14) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C52 121.22(12) . . ?
C48 C49 C44 118.58(12) . . ?
C48 C49 C52 120.19(13) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 C54 135.73(12) . . ?
O3 C53 C56 135.20(12) . . ?
C54 C53 C56 89.07(10) . . ?
C53 C54 C55 91.12(10) . . ?
C57 C54 C53 134.84(11) . . ?
C57 C54 C55 134.04(11) . . ?
O4 C55 C54 135.88(12) . . ?
O4 C55 C56 135.55(11) . . ?
C56 C55 C54 88.57(10) . . ?
C53 C56 C55 91.24(10) . . ?
C81 C56 C53 134.65(11) . . ?
C81 C56 C55 134.09(11) . . ?
C58 C57 C54 118.66(11) . . ?
C58 C57 C62 120.95(11) . . ?
C62 C57 C54 120.38(11) . . ?
C57 C58 C63 122.21(11) . . ?
C59 C58 C57 118.24(12) . . ?
C59 C58 C63 119.35(11) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.26(13) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.15(12) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.85(13) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C72 121.48(11) . . ?
C61 C62 C57 118.53(12) . . ?
C61 C62 C72 119.80(12) . . ?
C64 C63 C58 119.83(11) . . ?
C64 C63 C68 120.31(12) . . ?
C68 C63 C58 119.78(12) . . ?
C63 C64 C69 120.85(12) . . ?
C65 C64 C63 119.35(12) . . ?
C65 C64 C69 119.77(13) . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.13(14) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 C70 120.92(14) . . ?
C67 C66 C65 118.59(13) . . ?
C67 C66 C70 120.48(13) . . ?
C66 C67 H67 119.0 . . ?
C66 C67 C68 122.01(12) . . ?
C68 C67 H67 119.0 . . ?
C63 C68 C71 122.04(12) . . ?
C67 C68 C63 118.56(13) . . ?
C67 C68 C71 119.40(12) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C62 120.61(12) . . ?
C77 C72 C62 119.56(12) . . ?
C77 C72 C73 119.77(12) . . ?
C72 C73 C78 121.04(12) . . ?
C74 C73 C72 118.91(13) . . ?
C74 C73 C78 120.05(12) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.22(13) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C76 118.23(13) . . ?
C74 C75 C79 120.90(14) . . ?
C76 C75 C79 120.87(14) . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 121.92(13) . . ?
C77 C76 H76 119.0 . . ?
C72 C77 C80 121.16(12) . . ?
C76 C77 C72 118.90(13) . . ?
C76 C77 C80 119.90(13) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C56 119.98(11) . . ?
C86 C81 C56 119.28(11) . . ?
C86 C81 C82 120.74(11) . . ?
C81 C82 C87 121.99(10) . . ?
C83 C82 C81 118.39(12) . . ?
C83 C82 C87 119.27(11) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 121.02(13) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.18(12) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.14(13) . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C96 121.99(11) . . ?
C85 C86 C81 118.51(12) . . ?
C85 C86 C96 119.36(11) . . ?
C88 C87 C82 119.21(11) . . ?
C92 C87 C82 120.46(11) . . ?
C92 C87 C88 120.20(11) . . ?
C87 C88 C93 121.73(11) . . ?
C89 C88 C87 119.21(12) . . ?
C89 C88 C93 119.03(12) . . ?
C88 C89 H89 119.2 . . ?
C88 C89 C90 121.56(13) . . ?
C90 C89 H89 119.2 . . ?
C89 C90 C94 120.23(13) . . ?
C91 C90 C89 118.15(12) . . ?
C91 C90 C94 121.62(13) . . ?
C90 C91 H91 118.9 . . ?
C90 C91 C92 122.15(12) . . ?
C92 C91 H91 118.9 . . ?
C87 C92 C95 121.20(12) . . ?
C91 C92 C87 118.73(12) . . ?
C91 C92 C95 120.07(12) . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C86 119.46(12) . . ?
C97 C96 C101 120.14(12) . . ?
C101 C96 C86 120.29(12) . . ?
C96 C97 C102 120.93(12) . . ?
C98 C97 C96 118.87(12) . . ?
C98 C97 C102 120.16(12) . . ?
C97 C98 H98 119.1 . . ?
C97 C98 C99 121.87(13) . . ?
C99 C98 H98 119.1 . . ?
C98 C99 C103 120.54(14) . . ?
C100 C99 C98 118.14(13) . . ?
C100 C99 C103 121.33(14) . . ?
C99 C100 H100 119.0 . . ?
C99 C100 C101 122.09(13) . . ?
C101 C100 H100 119.0 . . ?
C96 C101 C104 121.08(12) . . ?
C100 C101 C96 118.90(13) . . ?
C100 C101 C104 120.01(13) . . ?
C97 C102 H10A 109.5 . . ?
C97 C102 H10B 109.5 . . ?
C97 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C99 C103 H10D 109.5 . . ?
C99 C103 H10E 109.5 . . ?
C99 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.39(17) . . . . ?
O1 C1 C2 C5 -4.8(3) . . . . ?
O1 C1 C4 C3 -178.42(17) . . . . ?
O1 C1 C4 C29 4.1(3) . . . . ?
O2 C3 C4 C1 178.27(17) . . . . ?
O2 C3 C4 C29 -4.1(3) . . . . ?
C1 C2 C3 O2 -178.26(17) . . . . ?
C1 C2 C3 C4 2.11(10) . . . . ?
C1 C2 C5 C6 49.39(19) . . . . ?
C1 C2 C5 C10 -128.16(15) . . . . ?
C1 C4 C29 C30 -139.28(15) . . . . ?
C1 C4 C29 C34 42.5(2) . . . . ?
C2 C1 C4 C3 2.11(10) . . . . ?
C2 C1 C4 C29 -175.41(15) . . . . ?
C2 C3 C4 C1 -2.10(10) . . . . ?
C2 C3 C4 C29 175.56(14) . . . . ?
C2 C5 C6 C7 -174.51(11) . . . . ?
C2 C5 C6 C11 10.79(17) . . . . ?
C2 C5 C10 C9 174.23(12) . . . . ?
C2 C5 C10 C20 -3.72(18) . . . . ?
C3 C2 C5 C6 -135.28(15) . . . . ?
C3 C2 C5 C10 47.2(2) . . . . ?
C3 C4 C29 C30 44.1(2) . . . . ?
C3 C4 C29 C34 -134.09(15) . . . . ?
C4 C1 C2 C3 -2.12(10) . . . . ?
C4 C1 C2 C5 174.66(14) . . . . ?
C4 C29 C30 C31 -175.05(12) . . . . ?
C4 C29 C30 C35 11.28(18) . . . . ?
C4 C29 C34 C33 174.04(12) . . . . ?
C4 C29 C34 C44 -1.45(19) . . . . ?
C5 C2 C3 O2 5.2(3) . . . . ?
C5 C2 C3 C4 -174.43(15) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C5 C6 C11 C12 63.03(16) . . . . ?
C5 C6 C11 C16 -114.29(14) . . . . ?
C5 C10 C20 C21 77.77(16) . . . . ?
C5 C10 C20 C25 -102.75(15) . . . . ?
C6 C5 C10 C9 -3.25(18) . . . . ?
C6 C5 C10 C20 178.81(12) . . . . ?
C6 C7 C8 C9 -1.7(2) . . . . ?
C6 C11 C12 C13 -174.69(11) . . . . ?
C6 C11 C12 C17 6.95(18) . . . . ?
C6 C11 C16 C15 175.51(12) . . . . ?
C6 C11 C16 C19 0.27(19) . . . . ?
C7 C6 C11 C12 -111.47(14) . . . . ?
C7 C6 C11 C16 71.21(17) . . . . ?
C7 C8 C9 C10 1.5(2) . . . . ?
C8 C9 C10 C5 1.0(2) . . . . ?
C8 C9 C10 C20 178.98(13) . . . . ?
C9 C10 C20 C21 -100.12(15) . . . . ?
C9 C10 C20 C25 79.35(17) . . . . ?
C10 C5 C6 C7 3.01(18) . . . . ?
C10 C5 C6 C11 -171.70(11) . . . . ?
C10 C20 C21 C22 178.84(12) . . . . ?
C10 C20 C21 C26 -1.01(19) . . . . ?
C10 C20 C25 C24 -178.77(12) . . . . ?
C10 C20 C25 C28 4.5(2) . . . . ?
C11 C6 C7 C8 174.06(12) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C11 C16 C15 -1.79(19) . . . . ?
C12 C11 C16 C19 -177.03(12) . . . . ?
C12 C13 C14 C15 -2.2(2) . . . . ?
C12 C13 C14 C18 178.09(14) . . . . ?
C13 C14 C15 C16 3.1(2) . . . . ?
C14 C15 C16 C11 -1.1(2) . . . . ?
C14 C15 C16 C19 174.16(14) . . . . ?
C16 C11 C12 C13 2.67(18) . . . . ?
C16 C11 C12 C17 -175.68(12) . . . . ?
C17 C12 C13 C14 177.74(13) . . . . ?
C18 C14 C15 C16 -177.16(15) . . . . ?
C20 C21 C22 C23 0.1(2) . . . . ?
C21 C20 C25 C24 0.7(2) . . . . ?
C21 C20 C25 C28 -176.02(13) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C21 C22 C23 C27 179.09(14) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C20 -0.3(2) . . . . ?
C23 C24 C25 C28 176.49(14) . . . . ?
C25 C20 C21 C22 -0.64(19) . . . . ?
C25 C20 C21 C26 179.51(13) . . . . ?
C26 C21 C22 C23 179.96(14) . . . . ?
C27 C23 C24 C25 -179.04(14) . . . . ?
C29 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C35 C36 -113.87(14) . . . . ?
C29 C30 C35 C40 69.06(16) . . . . ?
C29 C34 C44 C45 -98.34(15) . . . . ?
C29 C34 C44 C49 83.80(16) . . . . ?
C30 C29 C34 C33 -4.14(19) . . . . ?
C30 C29 C34 C44 -179.64(12) . . . . ?
C30 C31 C32 C33 -1.8(2) . . . . ?
C30 C35 C36 C37 -177.20(11) . . . . ?
C30 C35 C36 C41 4.95(18) . . . . ?
C30 C35 C40 C39 176.25(11) . . . . ?
C30 C35 C40 C43 -2.12(18) . . . . ?
C31 C30 C35 C36 72.48(16) . . . . ?
C31 C30 C35 C40 -104.59(15) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C32 C33 C34 C29 2.2(2) . . . . ?
C32 C33 C34 C44 177.83(13) . . . . ?
C33 C34 C44 C45 86.17(16) . . . . ?
C33 C34 C44 C49 -91.69(15) . . . . ?
C34 C29 C30 C31 3.16(19) . . . . ?
C34 C29 C30 C35 -170.51(12) . . . . ?
C34 C44 C45 C46 -176.89(11) . . . . ?
C34 C44 C45 C50 7.18(18) . . . . ?
C34 C44 C49 C48 177.60(12) . . . . ?
C34 C44 C49 C52 -2.68(19) . . . . ?
C35 C30 C31 C32 173.59(13) . . . . ?
C35 C36 C37 C38 1.41(19) . . . . ?
C36 C35 C40 C39 -0.82(18) . . . . ?
C36 C35 C40 C43 -179.19(12) . . . . ?
C36 C37 C38 C39 -1.5(2) . . . . ?
C36 C37 C38 C42 178.23(13) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 C35 0.69(19) . . . . ?
C38 C39 C40 C43 179.10(13) . . . . ?
C40 C35 C36 C37 -0.19(18) . . . . ?
C40 C35 C36 C41 -178.05(12) . . . . ?
C41 C36 C37 C38 179.29(12) . . . . ?
C42 C38 C39 C40 -179.30(13) . . . . ?
C44 C45 C46 C47 -1.41(19) . . . . ?
C45 C44 C49 C48 -0.26(19) . . . . ?
C45 C44 C49 C52 179.45(13) . . . . ?
C45 C46 C47 C48 1.2(2) . . . . ?
C45 C46 C47 C51 -177.64(13) . . . . ?
C46 C47 C48 C49 -0.5(2) . . . . ?
C47 C48 C49 C44 0.1(2) . . . . ?
C47 C48 C49 C52 -179.66(13) . . . . ?
C49 C44 C45 C46 0.92(18) . . . . ?
C49 C44 C45 C50 -175.01(12) . . . . ?
C50 C45 C46 C47 174.58(13) . . . . ?
C51 C47 C48 C49 178.35(13) . . . . ?
O3 C53 C54 C55 179.51(17) . . . . ?
O3 C53 C54 C57 -1.4(3) . . . . ?
O3 C53 C56 C55 -179.51(17) . . . . ?
O3 C53 C56 C81 -1.2(3) . . . . ?
O4 C55 C56 C53 -179.87(16) . . . . ?
O4 C55 C56 C81 1.8(3) . . . . ?
C53 C54 C55 O4 179.87(16) . . . . ?
C53 C54 C55 C56 0.32(10) . . . . ?
C53 C54 C57 C58 -51.8(2) . . . . ?
C53 C54 C57 C62 128.55(15) . . . . ?
C53 C56 C81 C82 128.46(15) . . . . ?
C53 C56 C81 C86 -52.3(2) . . . . ?
C54 C53 C56 C55 0.32(10) . . . . ?
C54 C53 C56 C81 178.66(14) . . . . ?
C54 C55 C56 C53 -0.32(10) . . . . ?
C54 C55 C56 C81 -178.68(14) . . . . ?
C54 C57 C58 C59 -178.47(11) . . . . ?
C54 C57 C58 C63 -3.67(18) . . . . ?
C54 C57 C62 C61 178.24(12) . . . . ?
C54 C57 C62 C72 -6.77(18) . . . . ?
C55 C54 C57 C58 126.95(15) . . . . ?
C55 C54 C57 C62 -52.7(2) . . . . ?
C55 C56 C81 C82 -53.8(2) . . . . ?
C55 C56 C81 C86 125.34(15) . . . . ?
C56 C53 C54 C55 -0.32(10) . . . . ?
C56 C53 C54 C57 178.76(14) . . . . ?
C56 C81 C82 C83 178.72(12) . . . . ?
C56 C81 C82 C87 -8.16(18) . . . . ?
C56 C81 C86 C85 -179.72(12) . . . . ?
C56 C81 C86 C96 -4.12(18) . . . . ?
C57 C54 C55 O4 0.8(3) . . . . ?
C57 C54 C55 C56 -178.78(14) . . . . ?
C57 C58 C59 C60 -0.1(2) . . . . ?
C57 C58 C63 C64 109.57(14) . . . . ?
C57 C58 C63 C68 -73.72(16) . . . . ?
C57 C62 C72 C73 111.12(14) . . . . ?
C57 C62 C72 C77 -71.90(16) . . . . ?
C58 C57 C62 C61 -1.43(18) . . . . ?
C58 C57 C62 C72 173.56(11) . . . . ?
C58 C59 C60 C61 -0.8(2) . . . . ?
C58 C63 C64 C65 175.85(12) . . . . ?
C58 C63 C64 C69 -6.14(19) . . . . ?
C58 C63 C68 C67 -174.57(11) . . . . ?
C58 C63 C68 C71 5.17(18) . . . . ?
C59 C58 C63 C64 -75.68(16) . . . . ?
C59 C58 C63 C68 101.02(15) . . . . ?
C59 C60 C61 C62 0.6(2) . . . . ?
C60 C61 C62 C57 0.54(19) . . . . ?
C60 C61 C62 C72 -174.53(12) . . . . ?
C61 C62 C72 C73 -73.95(16) . . . . ?
C61 C62 C72 C77 103.03(15) . . . . ?
C62 C57 C58 C59 1.20(18) . . . . ?
C62 C57 C58 C63 176.00(11) . . . . ?
C62 C72 C73 C74 178.52(11) . . . . ?
C62 C72 C73 C78 -2.51(18) . . . . ?
C62 C72 C77 C76 -176.70(11) . . . . ?
C62 C72 C77 C80 1.12(19) . . . . ?
C63 C58 C59 C60 -175.03(12) . . . . ?
C63 C64 C65 C66 -1.1(2) . . . . ?
C64 C63 C68 C67 2.12(19) . . . . ?
C64 C63 C68 C71 -178.14(12) . . . . ?
C64 C65 C66 C67 1.7(2) . . . . ?
C64 C65 C66 C70 -179.40(13) . . . . ?
C65 C66 C67 C68 -0.3(2) . . . . ?
C66 C67 C68 C63 -1.5(2) . . . . ?
C66 C67 C68 C71 178.72(13) . . . . ?
C68 C63 C64 C65 -0.84(19) . . . . ?
C68 C63 C64 C69 177.17(12) . . . . ?
C69 C64 C65 C66 -179.13(13) . . . . ?
C70 C66 C67 C68 -179.26(13) . . . . ?
C72 C73 C74 C75 -2.1(2) . . . . ?
C73 C72 C77 C76 0.30(19) . . . . ?
C73 C72 C77 C80 178.13(12) . . . . ?
C73 C74 C75 C76 0.8(2) . . . . ?
C73 C74 C75 C79 -178.73(13) . . . . ?
C74 C75 C76 C77 1.1(2) . . . . ?
C75 C76 C77 C72 -1.7(2) . . . . ?
C75 C76 C77 C80 -179.53(13) . . . . ?
C77 C72 C73 C74 1.54(18) . . . . ?
C77 C72 C73 C78 -179.49(12) . . . . ?
C78 C73 C74 C75 178.87(13) . . . . ?
C79 C75 C76 C77 -179.32(13) . . . . ?
C81 C82 C83 C84 1.3(2) . . . . ?
C81 C82 C87 C88 -73.70(16) . . . . ?
C81 C82 C87 C92 110.42(14) . . . . ?
C81 C86 C96 C97 -74.06(17) . . . . ?
C81 C86 C96 C101 109.94(15) . . . . ?
C82 C81 C86 C85 -0.54(19) . . . . ?
C82 C81 C86 C96 175.06(12) . . . . ?
C82 C83 C84 C85 -1.1(2) . . . . ?
C82 C87 C88 C89 -174.77(11) . . . . ?
C82 C87 C88 C93 3.21(18) . . . . ?
C82 C87 C92 C91 175.82(11) . . . . ?
C82 C87 C92 C95 -3.51(18) . . . . ?
C83 C82 C87 C88 99.36(14) . . . . ?
C83 C82 C87 C92 -76.51(16) . . . . ?
C83 C84 C85 C86 0.1(2) . . . . ?
C84 C85 C86 C81 0.7(2) . . . . ?
C84 C85 C86 C96 -174.98(13) . . . . ?
C85 C86 C96 C97 101.50(15) . . . . ?
C85 C86 C96 C101 -74.49(17) . . . . ?
C86 C81 C82 C83 -0.46(18) . . . . ?
C86 C81 C82 C87 172.66(12) . . . . ?
C86 C96 C97 C98 -175.58(12) . . . . ?
C86 C96 C97 C102 2.08(19) . . . . ?
C86 C96 C101 C100 175.76(13) . . . . ?
C86 C96 C101 C104 -3.7(2) . . . . ?
C87 C82 C83 C84 -172.01(13) . . . . ?
C87 C88 C89 C90 -1.37(19) . . . . ?
C88 C87 C92 C91 -0.01(18) . . . . ?
C88 C87 C92 C95 -179.34(12) . . . . ?
C88 C89 C90 C91 0.5(2) . . . . ?
C88 C89 C90 C94 -179.89(13) . . . . ?
C89 C90 C91 C92 0.7(2) . . . . ?
C90 C91 C92 C87 -0.9(2) . . . . ?
C90 C91 C92 C95 178.43(12) . . . . ?
C92 C87 C88 C89 1.12(18) . . . . ?
C92 C87 C88 C93 179.10(12) . . . . ?
C93 C88 C89 C90 -179.40(12) . . . . ?
C94 C90 C91 C92 -178.95(13) . . . . ?
C96 C97 C98 C99 -0.3(2) . . . . ?
C97 C96 C101 C100 -0.2(2) . . . . ?
C97 C96 C101 C104 -179.65(13) . . . . ?
C97 C98 C99 C100 0.0(2) . . . . ?
C97 C98 C99 C103 179.97(15) . . . . ?
C98 C99 C100 C101 0.2(2) . . . . ?
C99 C100 C101 C96 -0.1(2) . . . . ?
C99 C100 C101 C104 179.34(15) . . . . ?
C101 C96 C97 C98 0.4(2) . . . . ?
C101 C96 C97 C102 178.08(12) . . . . ?
C102 C97 C98 C99 -178.01(14) . . . . ?
C103 C99 C100 C101 -179.74(16) . . . . ?

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 2334287'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   NCDKLI
_nottingham_internal_coll_number 19661
_nottingham_internal_coll_client NC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'fine \w scans'
_nottingham_internal_coll_frame_time 0.2
_nottingham_internal_coll_frame_width 0.01
_nottingham_internal_coll_user   pczspa/pczntc
_nottingham_internal_coll_date   05/02/2024
_nottingham_internal_coll_location DLS
_nottingham_internal_coll_instrument i19-EH1
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/02/2024
_nottingham_internal_process_user pczspa/pczntc
_nottingham_internal_solution_date 05/02/2024
_nottingham_internal_solution_user pczspa/pczntc
_nottingham_internal_refinement_date 15/02/2024
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 15/02/2024
_nottingham_internal_self_validation_date 15/02/2024
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
The crystal diffracted weakly with a low-resolution diffraction limit;
despite the use of synchrotron radiation. The data was truncated to a 
resolution of 1.05 %A. The truncation of the data resulted in a low data 
to parameter ratio of 7.17. The crystal also showed signs of powdering which
further hindered data collection to high resolution. 
Attempts to isolate this compound over the course of 1 year have been 
made with various solvent combinations and crystallisation techniques. 
When crystals were finally obtained, they were part of a 50:50 mix of 
the desired structure and a squaraine, another product from this reaction. 
As both compounds are the same colour, and have similar morphologies it is 
difficult to separate the two compounds, in addition to their air and moisture 
sensitivity.  
  
All hydrogen atoms were geometrically placed and refined using a riding model.
;

# start Validation Reply Form
_vrf_THETM01_9                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:
The crystal diffracted weakly with a low-resolution diffraction limit;
despite the use of synchrotron radiation. The data was truncated to a 
resolution of 1.05 %A. The truncation of the data resulted in a low data 
to parameter ratio of 7.17. The crystal also showed signs of powdering which
further hindered data collection to high resolution. 
Attempts to isolate this compound over the course of 1 year have been 
made with various solvent combinations and crystallisation techniques. 
When crystals were finally obtained, they were part of a 50:50 mix of 
the desired structure and a squaraine, another product from this reaction. 
As both compounds are the same colour, and have similar morphologies it is 
difficult to separate the two compounds, in addition to their air and moisture 
sensitivity.
;
_vrf_PLAT088_9                   
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.17 Note
RESPONSE:
The crystal diffracted weakly with a low-resolution diffraction limit;
despite the use of synchrotron radiation. The data was truncated to a 
resolution of 1.05 %A. The truncation of the data resulted in a low data 
to parameter ratio of 7.17. The crystal also showed signs of powdering which
further hindered data collection to high resolution. 
Attempts to isolate this compound over the course of 1 year have been 
made with various solvent combinations and crystallisation techniques. 
When crystals were finally obtained, they were part of a 50:50 mix of 
the desired structure and a squaraine, another product from this reaction. 
As both compounds are the same colour, and have similar morphologies it is 
difficult to separate the two compounds, in addition to their air and moisture 
sensitivity.
;
# end Validation Reply Form

_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 Fe O4'
_chemical_formula_sum            'C54 H50 Fe O4'
_chemical_formula_weight         818.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H50FeO4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 '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'
Fe Fe 0.3429 0.8027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4153(5)
_cell_length_b                   20.3383(9)
_cell_length_c                   18.6089(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.572(4)
_cell_angle_gamma                90
_cell_volume                     4320.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11088
_cell_measurement_temperature    99.95
_cell_measurement_theta_max      21.3360
_cell_measurement_theta_min      1.9180
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.148
_diffrn_reflns_theta_max         19.148
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  3  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  4  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383138000
_diffrn_orient_matrix_UB_12      0.0012091000
_diffrn_orient_matrix_UB_13      -0.0283334000
_diffrn_orient_matrix_UB_21      -0.0246466000
_diffrn_orient_matrix_UB_22      0.0292670000
_diffrn_orient_matrix_UB_23      -0.0110526000
_diffrn_orient_matrix_UB_31      0.0395785000
_diffrn_orient_matrix_UB_32      0.0170095000
_diffrn_orient_matrix_UB_33      0.0211149000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2721
_reflns_number_total             3901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+4.7798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1602
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C13(H13), C12(H12), C31(H31), C18(H18), C39(H39),
 C48(H48), C37(H37), C46(H46), C33(H33), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C52(H52A,H52B,H52C), C8(H8A,H8B,H8C), C41(H41A,H41B,H41C), C50(H50A,
 H50B,H50C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C9(H9A,H9B,H9C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.52982(8) 0.44429(5) 0.21126(5) 0.0518(4) Uani 1 1 d . . . . .
O2 O 0.3723(4) 0.4851(2) 0.1912(2) 0.0476(11) Uani 1 1 d . . . . .
O1 O 0.1421(4) 0.44174(19) 0.3799(2) 0.0450(11) Uani 1 1 d . . . . .
O4 O 0.5161(4) 0.3557(3) 0.0889(3) 0.0781(16) Uani 1 1 d . . . . .
O3 O 0.6492(5) 0.5420(3) 0.1234(3) 0.0847(17) Uani 1 1 d . . . . .
C27 C 0.1893(5) 0.4538(3) 0.2509(3) 0.0388(16) Uani 1 1 d . . . . .
C28 C 0.3009(6) 0.4778(3) 0.2425(3) 0.0412(16) Uani 1 1 d . . . . .
C16 C 0.1746(5) 0.6068(3) 0.3916(3) 0.0408(16) Uani 1 1 d . . . . .
C17 C 0.1020(6) 0.6426(3) 0.3466(3) 0.0438(17) Uani 1 1 d . . . . .
C15 C 0.3652(5) 0.5518(3) 0.3484(3) 0.0381(16) Uani 1 1 d . . . . .
C3 C 0.5328(5) 0.4912(3) 0.3225(3) 0.0448(17) Uani 1 1 d . . . . .
C10 C 0.4886(5) 0.5557(3) 0.3411(3) 0.0419(16) Uani 1 1 d . . . . .
C14 C 0.3035(5) 0.6042(3) 0.3758(3) 0.0413(16) Uani 1 1 d . . . . .
C26 C 0.2010(5) 0.4565(3) 0.3285(4) 0.0437(17) Uani 1 1 d . . . . .
C2 C 0.4367(5) 0.4422(3) 0.3432(3) 0.0407(16) Uani 1 1 d . . . . .
C19 C -0.0580(5) 0.6262(3) 0.4284(4) 0.0460(17) Uani 1 1 d . . . . .
C4 C 0.6442(5) 0.4719(3) 0.3001(3) 0.0463(17) Uani 1 1 d . . . . .
C36 C 0.0667(6) 0.5835(4) 0.1289(3) 0.0500(18) Uani 1 1 d . . . . .
C35 C 0.1153(6) 0.5232(3) 0.1140(3) 0.0466(17) Uani 1 1 d . . . . .
C20 C 0.0153(6) 0.5896(3) 0.4722(4) 0.0480(17) Uani 1 1 d . . . . .
H20 H -0.015005 0.570945 0.514987 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1320(6) 0.5794(3) 0.4555(3) 0.0444(17) Uani 1 1 d . . . . .
C11 C 0.5477(6) 0.6135(3) 0.3575(3) 0.0486(18) Uani 1 1 d . . . . .
H11 H 0.629818 0.616678 0.350571 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0442(6) 0.3670(3) 0.2179(4) 0.0483(17) Uani 1 1 d . . . . .
C25 C 0.3265(5) 0.4849(3) 0.3234(3) 0.0409(16) Uani 1 1 d . . . . .
C38 C 0.2177(6) 0.6390(3) 0.0614(3) 0.0458(17) Uani 1 1 d . . . . .
C40 C 0.2146(6) 0.5205(3) 0.0685(3) 0.0472(17) Uani 1 1 d . . . . .
C49 C 0.0400(6) 0.3132(3) 0.3400(4) 0.0487(18) Uani 1 1 d . . . . .
C29 C 0.0960(5) 0.4280(3) 0.2022(3) 0.0409(17) Uani 1 1 d . . . . .
C13 C 0.3661(6) 0.6608(3) 0.3940(3) 0.0510(18) Uani 1 1 d . . . . .
H13 H 0.325193 0.697024 0.413962 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4858(6) 0.6661(3) 0.3841(3) 0.0508(18) Uani 1 1 d . . . . .
H12 H 0.525092 0.705930 0.395538 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5645(6) 0.3610(4) 0.2767(4) 0.0555(19) Uani 1 1 d . . . . .
C31 C -0.0492(6) 0.3445(4) 0.1761(4) 0.061(2) Uani 1 1 d . . . . .
H31 H -0.086047 0.304146 0.188028 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0605(6) 0.4615(3) 0.1399(4) 0.0519(18) Uani 1 1 d . . . . .
C44 C 0.0935(6) 0.3225(3) 0.2738(4) 0.0474(18) Uani 1 1 d . . . . .
C18 C -0.0146(6) 0.6518(3) 0.3651(4) 0.0501(18) Uani 1 1 d . . . . .
H18 H -0.065036 0.676003 0.333918 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2620(6) 0.5791(4) 0.0454(4) 0.0519(18) Uani 1 1 d . . . . .
H39 H 0.330065 0.577280 0.016521 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4538(6) 0.3845(3) 0.2944(3) 0.0480(17) Uani 1 1 d . . . . .
H7 H 0.384047 0.356921 0.281811 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4403(5) 0.4224(3) 0.4214(3) 0.0485(17) Uani 1 1 d . . . . .
H1A H 0.510854 0.396295 0.430964 0.073 Uiso 1 1 calc R U . . .
H1B H 0.370710 0.396213 0.432504 0.073 Uiso 1 1 calc R U . . .
H1C H 0.441561 0.461948 0.451524 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1474(5) 0.6723(3) 0.2785(3) 0.0508(18) Uani 1 1 d . . . . .
H23A H 0.207589 0.705024 0.290133 0.076 Uiso 1 1 calc R U . . .
H23B H 0.082780 0.693492 0.252277 0.076 Uiso 1 1 calc R U . . .
H23C H 0.181349 0.637680 0.248508 0.076 Uiso 1 1 calc R U . . .
C48 C 0.0932(7) 0.2734(3) 0.3913(4) 0.0581(19) Uani 1 1 d . . . . .
H48 H 0.057021 0.267863 0.436678 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1176(6) 0.6405(3) 0.1028(4) 0.0528(18) Uani 1 1 d . . . . .
H37 H 0.082774 0.681690 0.113596 0.063 Uiso 1 1 calc R U . . .
C45 C 0.1956(6) 0.2872(3) 0.2579(4) 0.0516(18) Uani 1 1 d . . . . .
C5 C 0.6576(6) 0.4060(4) 0.2774(4) 0.0560(19) Uani 1 1 d . . . . .
H5 H 0.733771 0.392543 0.255765 0.067 Uiso 1 1 calc R U . . .
C24 C -0.1833(5) 0.6384(3) 0.4506(3) 0.0519(18) Uani 1 1 d . . . . .
H24A H -0.230263 0.598934 0.441193 0.078 Uiso 1 1 calc R U . . .
H24B H -0.215529 0.675362 0.422934 0.078 Uiso 1 1 calc R U . . .
H24C H -0.185411 0.648875 0.501963 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2100(6) 0.5432(3) 0.5068(3) 0.0514(18) Uani 1 1 d . . . . .
H22A H 0.165144 0.530291 0.549144 0.077 Uiso 1 1 calc R U . . .
H22B H 0.275064 0.571741 0.521580 0.077 Uiso 1 1 calc R U . . .
H22C H 0.240959 0.503831 0.483301 0.077 Uiso 1 1 calc R U . . .
C52 C -0.0761(5) 0.3446(3) 0.3564(4) 0.0559(19) Uani 1 1 d . . . . .
H52A H -0.073211 0.391421 0.344029 0.084 Uiso 1 1 calc R U . . .
H52B H -0.092610 0.339795 0.407710 0.084 Uiso 1 1 calc R U . . .
H52C H -0.137957 0.323084 0.328133 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2444(6) 0.2471(3) 0.3110(5) 0.0574(19) Uani 1 1 d . . . . .
H46 H 0.312953 0.222767 0.300113 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1983(7) 0.2413(3) 0.3777(4) 0.0580(19) Uani 1 1 d . . . . .
C8 C 0.7469(5) 0.5176(3) 0.2932(4) 0.0579(19) Uani 1 1 d . . . . .
H8A H 0.806650 0.497094 0.263152 0.087 Uiso 1 1 calc R U . . .
H8B H 0.780067 0.526622 0.341017 0.087 Uiso 1 1 calc R U . . .
H8C H 0.721019 0.558913 0.271098 0.087 Uiso 1 1 calc R U . . .
C54 C 0.5201(6) 0.3920(4) 0.1375(4) 0.062(2) Uani 1 1 d . . . . .
C53 C 0.6011(6) 0.5027(4) 0.1574(4) 0.064(2) Uani 1 1 d . . . . .
C41 C -0.0428(5) 0.5886(3) 0.1752(4) 0.0584(19) Uani 1 1 d . . . . .
H41A H -0.107627 0.565115 0.151667 0.088 Uiso 1 1 calc R U . . .
H41B H -0.063964 0.634929 0.181197 0.088 Uiso 1 1 calc R U . . .
H41C H -0.027049 0.568931 0.222412 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0328(7) 0.4367(4) 0.0991(4) 0.064(2) Uani 1 1 d . . . . .
H33 H -0.057822 0.459842 0.057396 0.077 Uiso 1 1 calc R U . . .
C32 C -0.0892(6) 0.3798(4) 0.1177(4) 0.066(2) Uani 1 1 d . . . . .
H32 H -0.155128 0.364972 0.090704 0.079 Uiso 1 1 calc R U . . .
C50 C 0.2493(6) 0.2927(3) 0.1855(4) 0.063(2) Uani 1 1 d . . . . .
H50A H 0.188788 0.286181 0.148420 0.094 Uiso 1 1 calc R U . . .
H50B H 0.310151 0.259078 0.180411 0.094 Uiso 1 1 calc R U . . .
H50C H 0.284158 0.336399 0.180005 0.094 Uiso 1 1 calc R U . . .
C42 C 0.2721(6) 0.7015(3) 0.0363(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.306009 0.725008 0.077476 0.099 Uiso 1 1 calc R U . . .
H42B H 0.212199 0.728965 0.013138 0.099 Uiso 1 1 calc R U . . .
H42C H 0.333841 0.691449 0.001758 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2605(6) 0.4554(3) 0.0446(4) 0.063(2) Uani 1 1 d . . . . .
H43A H 0.261713 0.424837 0.085317 0.095 Uiso 1 1 calc R U . . .
H43B H 0.340108 0.460777 0.026296 0.095 Uiso 1 1 calc R U . . .
H43C H 0.209703 0.437768 0.006397 0.095 Uiso 1 1 calc R U . . .
C9 C 0.5831(6) 0.2920(3) 0.2525(4) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.508752 0.273653 0.234976 0.104 Uiso 1 1 calc R U . . .
H9B H 0.612374 0.265554 0.292858 0.104 Uiso 1 1 calc R U . . .
H9C H 0.640495 0.291381 0.213648 0.104 Uiso 1 1 calc R U . . .
C51 C 0.2554(7) 0.1993(4) 0.4353(4) 0.079(2) Uani 1 1 d . . . . .
H51A H 0.328482 0.220072 0.451491 0.119 Uiso 1 1 calc R U . . .
H51B H 0.272421 0.155632 0.415749 0.119 Uiso 1 1 calc R U . . .
H51C H 0.202233 0.194951 0.476110 0.119 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 O2 2.011(4) . ?
Fe1 C3 2.280(6) . ?
Fe1 C4 2.170(6) . ?
Fe1 C6 2.122(7) . ?
Fe1 C7 2.157(6) . ?
Fe1 C5 2.053(7) . ?
Fe1 C54 1.738(9) . ?
Fe1 C53 1.759(9) . ?
O2 C28 1.269(7) . ?
O1 C26 1.213(7) . ?
O4 C54 1.168(8) . ?
O3 C53 1.161(8) . ?
C27 C28 1.375(9) . ?
C27 C26 1.450(9) . ?
C27 C29 1.487(9) . ?
C28 C25 1.538(8) . ?
C16 C17 1.379(8) . ?
C16 C14 1.504(9) . ?
C16 C21 1.406(8) . ?
C17 C18 1.391(9) . ?
C17 C23 1.502(8) . ?
C15 C10 1.419(8) . ?
C15 C14 1.379(8) . ?
C15 C25 1.503(8) . ?
C3 C10 1.447(9) . ?
C3 C2 1.535(8) . ?
C3 C4 1.399(8) . ?
C10 C11 1.388(8) . ?
C14 C13 1.394(8) . ?
C26 C25 1.548(9) . ?
C2 C25 1.569(8) . ?
C2 C7 1.496(8) . ?
C2 C1 1.511(8) . ?
C19 C20 1.380(8) . ?
C19 C18 1.385(8) . ?
C19 C24 1.513(8) . ?
C4 C5 1.414(9) . ?
C4 C8 1.502(8) . ?
C36 C35 1.374(9) . ?
C36 C37 1.387(9) . ?
C36 C41 1.529(9) . ?
C35 C40 1.422(9) . ?
C35 C34 1.486(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(9) . ?
C21 C22 1.492(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(9) . ?
C30 C29 1.407(8) . ?
C30 C31 1.391(9) . ?
C30 C44 1.484(9) . ?
C38 C39 1.354(9) . ?
C38 C37 1.385(9) . ?
C38 C42 1.490(9) . ?
C40 C39 1.380(9) . ?
C40 C43 1.494(9) . ?
C49 C44 1.394(9) . ?
C49 C48 1.387(9) . ?
C49 C52 1.505(9) . ?
C29 C34 1.400(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(9) . ?
C12 H12 0.9500 . ?
C6 C7 1.394(9) . ?
C6 C5 1.404(9) . ?
C6 C9 1.489(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(9) . ?
C34 C33 1.396(9) . ?
C44 C45 1.403(9) . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C7 H7 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.391(9) . ?
C37 H37 0.9500 . ?
C45 C46 1.393(9) . ?
C45 C50 1.490(9) . ?
C5 H5 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.358(9) . ?
C47 C51 1.513(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.370(9) . ?
C32 H32 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
O2 Fe1 C3 90.0(2) . . ?
O2 Fe1 C4 124.3(2) . . ?
O2 Fe1 C6 126.7(2) . . ?
O2 Fe1 C7 90.0(2) . . ?
O2 Fe1 C5 153.6(2) . . ?
C4 Fe1 C3 36.5(2) . . ?
C6 Fe1 C3 79.2(2) . . ?
C6 Fe1 C4 70.3(3) . . ?
C6 Fe1 C7 38.0(2) . . ?
C7 Fe1 C3 65.6(2) . . ?
C7 Fe1 C4 81.0(2) . . ?
C5 Fe1 C3 67.1(3) . . ?
C5 Fe1 C4 39.0(2) . . ?
C5 Fe1 C6 39.3(2) . . ?
C5 Fe1 C7 69.2(3) . . ?
C54 Fe1 O2 93.2(3) . . ?
C54 Fe1 C3 166.7(3) . . ?
C54 Fe1 C4 142.4(3) . . ?
C54 Fe1 C6 88.5(3) . . ?
C54 Fe1 C7 101.4(3) . . ?
C54 Fe1 C5 106.3(3) . . ?
C54 Fe1 C53 89.4(3) . . ?
C53 Fe1 O2 91.9(3) . . ?
C53 Fe1 C3 103.4(3) . . ?
C53 Fe1 C4 88.9(3) . . ?
C53 Fe1 C6 141.4(3) . . ?
C53 Fe1 C7 168.9(3) . . ?
C53 Fe1 C5 105.5(3) . . ?
C28 O2 Fe1 113.1(4) . . ?
C28 C27 C26 91.3(5) . . ?
C28 C27 C29 135.6(6) . . ?
C26 C27 C29 132.7(5) . . ?
O2 C28 C27 136.8(6) . . ?
O2 C28 C25 127.4(6) . . ?
C27 C28 C25 95.1(5) . . ?
C17 C16 C14 118.9(5) . . ?
C17 C16 C21 120.8(6) . . ?
C21 C16 C14 119.9(6) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 C23 121.0(6) . . ?
C18 C17 C23 119.5(6) . . ?
C10 C15 C25 108.1(5) . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 C25 131.7(5) . . ?
C10 C3 Fe1 126.4(4) . . ?
C10 C3 C2 106.1(5) . . ?
C2 C3 Fe1 87.2(4) . . ?
C4 C3 Fe1 67.5(4) . . ?
C4 C3 C10 130.2(6) . . ?
C4 C3 C2 123.1(6) . . ?
C15 C10 C3 108.7(5) . . ?
C11 C10 C15 120.5(6) . . ?
C11 C10 C3 130.5(6) . . ?
C15 C14 C16 127.1(6) . . ?
C15 C14 C13 117.7(6) . . ?
C13 C14 C16 115.1(6) . . ?
O1 C26 C27 136.9(6) . . ?
O1 C26 C25 131.4(6) . . ?
C27 C26 C25 91.7(5) . . ?
C3 C2 C25 98.9(5) . . ?
C7 C2 C3 105.1(5) . . ?
C7 C2 C25 113.6(5) . . ?
C7 C2 C1 111.9(5) . . ?
C1 C2 C3 113.7(5) . . ?
C1 C2 C25 112.7(5) . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C24 119.8(6) . . ?
C18 C19 C24 121.1(6) . . ?
C3 C4 Fe1 76.0(4) . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 C8 124.4(6) . . ?
C5 C4 Fe1 66.0(4) . . ?
C5 C4 C8 118.3(6) . . ?
C8 C4 Fe1 124.0(4) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 C41 120.6(6) . . ?
C37 C36 C41 119.2(6) . . ?
C36 C35 C40 118.8(6) . . ?
C36 C35 C34 121.0(6) . . ?
C40 C35 C34 120.1(6) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C22 121.9(6) . . ?
C20 C21 C16 118.1(6) . . ?
C20 C21 C22 119.9(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C29 C30 C44 121.8(6) . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 C44 118.4(6) . . ?
C28 C25 C26 81.8(4) . . ?
C28 C25 C2 108.7(5) . . ?
C15 C25 C28 116.1(5) . . ?
C15 C25 C26 126.0(5) . . ?
C15 C25 C2 101.3(5) . . ?
C26 C25 C2 121.3(5) . . ?
C39 C38 C37 117.0(6) . . ?
C39 C38 C42 122.7(6) . . ?
C37 C38 C42 120.3(6) . . ?
C35 C40 C43 119.8(6) . . ?
C39 C40 C35 118.0(6) . . ?
C39 C40 C43 122.2(6) . . ?
C44 C49 C52 121.0(6) . . ?
C48 C49 C44 119.7(6) . . ?
C48 C49 C52 119.3(6) . . ?
C30 C29 C27 119.0(6) . . ?
C34 C29 C27 122.2(6) . . ?
C34 C29 C30 118.9(6) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 C14 122.4(6) . . ?
C12 C13 H13 118.8 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C7 C6 Fe1 72.4(4) . . ?
C7 C6 C5 117.5(6) . . ?
C7 C6 C9 121.8(6) . . ?
C5 C6 Fe1 67.7(4) . . ?
C5 C6 C9 120.5(6) . . ?
C9 C6 Fe1 127.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
C29 C34 C35 124.1(6) . . ?
C33 C34 C35 116.8(6) . . ?
C33 C34 C29 119.2(6) . . ?
C49 C44 C30 122.4(6) . . ?
C49 C44 C45 119.2(6) . . ?
C45 C44 C30 118.3(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.7 . . ?
C38 C39 C40 124.1(6) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
Fe1 C7 H7 118.2 . . ?
C2 C7 Fe1 92.8(4) . . ?
C2 C7 H7 118.2 . . ?
C6 C7 Fe1 69.6(4) . . ?
C6 C7 C2 122.5(6) . . ?
C6 C7 H7 118.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C49 C48 H48 119.3 . . ?
C49 C48 C47 121.4(7) . . ?
C47 C48 H48 119.3 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(6) . . ?
C38 C37 H37 119.1 . . ?
C44 C45 C50 120.1(7) . . ?
C46 C45 C44 118.5(6) . . ?
C46 C45 C50 121.4(7) . . ?
Fe1 C5 H5 118.5 . . ?
C4 C5 Fe1 75.0(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 Fe1 73.0(4) . . ?
C6 C5 C4 122.5(6) . . ?
C6 C5 H5 118.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 122.9(7) . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C51 120.2(7) . . ?
C46 C47 C48 117.9(7) . . ?
C46 C47 C51 121.9(7) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C54 Fe1 178.0(7) . . ?
O3 C53 Fe1 178.3(7) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.7(7) . . ?
C32 C33 H33 119.1 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(7) . . ?
C33 C32 H32 120.4 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C28 C27 -126.6(7) . . . . ?
Fe1 O2 C28 C25 42.2(7) . . . . ?
Fe1 C3 C10 C15 80.0(6) . . . . ?
Fe1 C3 C10 C11 -106.3(7) . . . . ?
Fe1 C3 C2 C25 -91.3(4) . . . . ?
Fe1 C3 C2 C7 26.3(4) . . . . ?
Fe1 C3 C2 C1 149.0(4) . . . . ?
Fe1 C3 C4 C5 -53.2(5) . . . . ?
Fe1 C3 C4 C8 121.9(6) . . . . ?
Fe1 C4 C5 C6 -58.0(6) . . . . ?
Fe1 C6 C7 C2 -80.0(6) . . . . ?
Fe1 C6 C5 C4 59.0(6) . . . . ?
O2 C28 C25 C15 62.4(8) . . . . ?
O2 C28 C25 C26 -171.3(6) . . . . ?
O2 C28 C25 C2 -50.9(8) . . . . ?
O1 C26 C25 C28 177.3(7) . . . . ?
O1 C26 C25 C15 -66.2(9) . . . . ?
O1 C26 C25 C2 70.3(9) . . . . ?
C27 C28 C25 C15 -125.3(5) . . . . ?
C27 C28 C25 C26 1.0(5) . . . . ?
C27 C28 C25 C2 121.3(5) . . . . ?
C27 C26 C25 C28 -0.9(4) . . . . ?
C27 C26 C25 C15 115.6(6) . . . . ?
C27 C26 C25 C2 -107.9(6) . . . . ?
C27 C29 C34 C35 3.6(9) . . . . ?
C27 C29 C34 C33 -175.8(6) . . . . ?
C28 C27 C26 O1 -177.1(8) . . . . ?
C28 C27 C26 C25 1.0(5) . . . . ?
C28 C27 C29 C30 128.7(7) . . . . ?
C28 C27 C29 C34 -49.4(10) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C16 C14 C13 C12 179.0(6) . . . . ?
C17 C16 C14 C15 -106.5(7) . . . . ?
C17 C16 C14 C13 76.2(7) . . . . ?
C17 C16 C21 C20 -0.3(9) . . . . ?
C17 C16 C21 C22 -177.0(6) . . . . ?
C15 C10 C11 C12 2.8(9) . . . . ?
C15 C14 C13 C12 1.4(9) . . . . ?
C3 C10 C11 C12 -170.2(6) . . . . ?
C3 C2 C25 C28 83.6(5) . . . . ?
C3 C2 C25 C15 -39.2(5) . . . . ?
C3 C2 C25 C26 175.3(5) . . . . ?
C3 C2 C7 Fe1 -27.9(5) . . . . ?
C3 C2 C7 C6 39.7(8) . . . . ?
C3 C4 C5 Fe1 58.3(5) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C10 C15 C14 C16 -175.8(6) . . . . ?
C10 C15 C14 C13 1.5(8) . . . . ?
C10 C15 C25 C28 -86.8(6) . . . . ?
C10 C15 C25 C26 173.9(6) . . . . ?
C10 C15 C25 C2 30.7(6) . . . . ?
C10 C3 C2 C25 35.9(6) . . . . ?
C10 C3 C2 C7 153.5(5) . . . . ?
C10 C3 C2 C1 -83.8(6) . . . . ?
C10 C3 C4 Fe1 -119.4(7) . . . . ?
C10 C3 C4 C5 -172.6(6) . . . . ?
C10 C3 C4 C8 2.5(11) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
C14 C16 C17 C18 -172.5(6) . . . . ?
C14 C16 C17 C23 6.9(9) . . . . ?
C14 C16 C21 C20 172.4(6) . . . . ?
C14 C16 C21 C22 -4.3(9) . . . . ?
C14 C15 C10 C3 170.8(5) . . . . ?
C14 C15 C10 C11 -3.6(9) . . . . ?
C14 C15 C25 C28 94.2(8) . . . . ?
C14 C15 C25 C26 -5.1(10) . . . . ?
C14 C15 C25 C2 -148.3(6) . . . . ?
C14 C13 C12 C11 -2.2(10) . . . . ?
C26 C27 C28 O2 170.0(7) . . . . ?
C26 C27 C28 C25 -1.0(5) . . . . ?
C26 C27 C29 C30 -43.2(9) . . . . ?
C26 C27 C29 C34 138.7(7) . . . . ?
C2 C3 C10 C15 -18.6(7) . . . . ?
C2 C3 C10 C11 155.1(6) . . . . ?
C2 C3 C4 Fe1 70.5(6) . . . . ?
C2 C3 C4 C5 17.3(9) . . . . ?
C2 C3 C4 C8 -167.7(6) . . . . ?
C19 C20 C21 C16 -0.8(9) . . . . ?
C19 C20 C21 C22 176.0(6) . . . . ?
C4 C3 C10 C15 170.0(6) . . . . ?
C4 C3 C10 C11 -16.3(12) . . . . ?
C4 C3 C2 C25 -151.9(6) . . . . ?
C4 C3 C2 C7 -34.4(8) . . . . ?
C4 C3 C2 C1 88.3(7) . . . . ?
C36 C35 C40 C39 4.3(9) . . . . ?
C36 C35 C40 C43 -172.9(6) . . . . ?
C36 C35 C34 C29 -97.5(8) . . . . ?
C36 C35 C34 C33 82.0(8) . . . . ?
C35 C36 C37 C38 -0.1(10) . . . . ?
C35 C40 C39 C38 -2.3(10) . . . . ?
C35 C34 C33 C32 179.5(7) . . . . ?
C20 C19 C18 C17 -1.8(9) . . . . ?
C21 C16 C17 C18 0.3(9) . . . . ?
C21 C16 C17 C23 179.6(5) . . . . ?
C21 C16 C14 C15 80.6(8) . . . . ?
C21 C16 C14 C13 -96.7(7) . . . . ?
C30 C29 C34 C35 -174.5(6) . . . . ?
C30 C29 C34 C33 6.1(9) . . . . ?
C30 C31 C32 C33 2.6(11) . . . . ?
C30 C44 C45 C46 177.9(6) . . . . ?
C30 C44 C45 C50 -2.5(9) . . . . ?
C25 C15 C10 C3 -8.3(6) . . . . ?
C25 C15 C10 C11 177.3(5) . . . . ?
C25 C15 C14 C16 3.1(10) . . . . ?
C25 C15 C14 C13 -179.6(6) . . . . ?
C25 C2 C7 Fe1 79.2(5) . . . . ?
C25 C2 C7 C6 146.7(6) . . . . ?
C40 C35 C34 C29 87.3(8) . . . . ?
C40 C35 C34 C33 -93.3(8) . . . . ?
C49 C44 C45 C46 -4.1(9) . . . . ?
C49 C44 C45 C50 175.6(6) . . . . ?
C49 C48 C47 C46 -3.6(10) . . . . ?
C49 C48 C47 C51 178.7(6) . . . . ?
C29 C27 C28 O2 -4.0(13) . . . . ?
C29 C27 C28 C25 -175.1(7) . . . . ?
C29 C27 C26 O1 -2.7(13) . . . . ?
C29 C27 C26 C25 175.3(6) . . . . ?
C29 C30 C31 C32 2.5(10) . . . . ?
C29 C30 C44 C49 107.0(7) . . . . ?
C29 C30 C44 C45 -75.0(8) . . . . ?
C29 C34 C33 C32 -1.1(11) . . . . ?
C31 C30 C29 C27 175.1(6) . . . . ?
C31 C30 C29 C34 -6.8(9) . . . . ?
C31 C30 C44 C49 -78.8(8) . . . . ?
C31 C30 C44 C45 99.1(7) . . . . ?
C34 C35 C40 C39 179.6(6) . . . . ?
C34 C35 C40 C43 2.4(9) . . . . ?
C34 C33 C32 C31 -3.3(11) . . . . ?
C44 C30 C29 C27 -10.8(9) . . . . ?
C44 C30 C29 C34 167.3(6) . . . . ?
C44 C30 C31 C32 -171.8(6) . . . . ?
C44 C49 C48 C47 -1.1(10) . . . . ?
C44 C45 C46 C47 -0.8(10) . . . . ?
C18 C19 C20 C21 1.8(10) . . . . ?
C39 C38 C37 C36 2.1(10) . . . . ?
C7 C2 C25 C28 -27.3(7) . . . . ?
C7 C2 C25 C15 -150.1(5) . . . . ?
C7 C2 C25 C26 64.5(7) . . . . ?
C7 C6 C5 Fe1 -54.4(6) . . . . ?
C7 C6 C5 C4 4.6(10) . . . . ?
C1 C2 C25 C28 -156.0(5) . . . . ?
C1 C2 C25 C15 81.2(6) . . . . ?
C1 C2 C25 C26 -64.2(7) . . . . ?
C1 C2 C7 Fe1 -151.7(4) . . . . ?
C1 C2 C7 C6 -84.1(7) . . . . ?
C23 C17 C18 C19 -178.6(6) . . . . ?
C48 C49 C44 C30 -177.0(6) . . . . ?
C48 C49 C44 C45 5.0(9) . . . . ?
C37 C36 C35 C40 -3.2(9) . . . . ?
C37 C36 C35 C34 -178.5(6) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
C45 C46 C47 C48 4.6(10) . . . . ?
C45 C46 C47 C51 -177.8(6) . . . . ?
C5 C6 C7 Fe1 52.1(6) . . . . ?
C5 C6 C7 C2 -27.8(9) . . . . ?
C24 C19 C20 C21 -177.4(6) . . . . ?
C24 C19 C18 C17 177.4(6) . . . . ?
C52 C49 C44 C30 4.3(9) . . . . ?
C52 C49 C44 C45 -173.6(6) . . . . ?
C52 C49 C48 C47 177.6(6) . . . . ?
C8 C4 C5 Fe1 -117.1(6) . . . . ?
C8 C4 C5 C6 -175.2(6) . . . . ?
C41 C36 C35 C40 177.6(6) . . . . ?
C41 C36 C35 C34 2.3(9) . . . . ?
C41 C36 C37 C38 179.1(6) . . . . ?
C50 C45 C46 C47 179.5(6) . . . . ?
C42 C38 C39 C40 179.3(6) . . . . ?
C42 C38 C37 C36 -178.0(6) . . . . ?
C43 C40 C39 C38 174.8(6) . . . . ?
C9 C6 C7 Fe1 -123.4(7) . . . . ?
C9 C6 C7 C2 156.7(6) . . . . ?
C9 C6 C5 Fe1 121.2(6) . . . . ?
C9 C6 C5 C4 -179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
_nottingham_internal_coll_name         NCDKLI
_nottingham_internal_coll_number       19661
_nottingham_internal_coll_client       NC/DLK
_nottingham_internal_coll_type         custom
_nottingham_internal_coll_frame_time   '0.2'
_nottingham_internal_coll_frame_width  '0.01'
_nottingham_internal_coll_frame_method 'fine ω scans'
_nottingham_internal_coll_user         pczspa/pczntc
_nottingham_internal_coll_date         05/02/2024
_nottingham_internal_coll_location     DLS
_nottingham_internal_coll_instrument   'i19-EH1'
_nottingham_internal_NCS_number        ?
_nottingham_internal_process_user      pczspa/pczntc
_nottingham_internal_process_date      09/02/2024
_nottingham_internal_solution_user     pczspa/pczntc
_nottingham_internal_solution_date     05/02/2024
_nottingham_internal_refinement_user   pczntc
_nottingham_internal_refinement_date   15/02/2024
_nottingham_internal_self_validation_user   pczntc
_nottingham_internal_self_validation_date   15/02/2024
_nottingham_internal_self_archive_date      15/02/2024
_nottingham_internal_validation_user   ?
_nottingham_internal_validation_date   ?
_nottingham_internal_archive_date      ?

_atom_sites_solution_secondary    difmap

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.512
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# 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_2Mes_C6H6
_database_code_depnum_ccdc_archive 'CCDC 2334293'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLR
_nottingham_internal_coll_number 19437
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '0.50, 2.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   02/06/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 05/06/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 05/06/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 05/06/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 05/06/2023
_nottingham_internal_self_validation_date 05/06/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
A RIGU restraint has been placed on atoms C53-55 pertaining to 
a slightly disordered benzene. Modelling of the disorder did
not improve the model and no A/B errors are given.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 O2, C3 H3'
_chemical_formula_sum            'C55 H53 O2'
_chemical_formula_weight         745.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H52 O2'
_chemical_oxdiff_usercomment     
'FENCLR # MM-912 for NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.89460(10)
_cell_length_b                   20.08990(10)
_cell_length_c                   23.55470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8467.93(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    98077
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.3070
_cell_measurement_theta_min      3.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 15 0.0812
9 -3 -10 0.1595
0 0 -15 0.0625
8 -3 10 0.1285
-11 1 3 0.1310
-1 -13 -1 0.0079
1 13 1 0.0409
-10 5 -6 0.1109
-9 2 10 0.1130

_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.7667 -2.1093 15.0522 -0.8628 0.5012 0.0663
8.6054 -3.1573 -9.5816 0.4329 -0.1938 -0.8804
0.3160 0.2465 -15.2794 0.8938 -0.4007 -0.2014
8.0193 -3.4094 10.3134 -0.7282 0.3268 -0.6024
-11.3780 1.3755 2.6361 0.0895 0.2007 0.9756
-0.6400 -12.9809 -1.1864 0.3927 0.8753 -0.2821
0.6400 12.9809 1.1864 -0.3927 -0.8753 0.2821
-9.6315 4.7948 -6.4398 0.5049 -0.2937 0.8117
-8.5297 2.3807 9.9980 -0.4411 0.2559 0.8602

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            202923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.872
_diffrn_reflns_theta_min         3.753
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  85.00   0.50    0.50    --    0.00  57.00-120.00   80
  2  ω     50.00  89.00   0.50    0.50    --    0.00  38.00 -60.00   78
  3  ω    -18.00  31.00   0.50    0.50    --    0.00 -77.00-150.00   98
  4  ω    -33.00  33.00   0.50    0.50    --    0.00 -82.00  60.00  132
  5  ω    -25.00  49.00   0.50    0.50    --    0.00  57.00-180.00  148
  6  ω    -22.00  61.00   0.50    0.50    --    0.00  38.00  90.00  166
  7  ω    -23.00  15.00   0.50    0.50    --    0.00  38.00 -60.00   76
  8  ω    -25.00  88.00   0.50    0.50    --    0.00  57.00 -30.00  226
  9  ω    -25.00  43.00   0.50    0.50    --    0.00  57.00-120.00  136
 10  ω     -1.00  31.00   0.50    0.50    --    0.00 -77.00 -60.00   64
 11  ω    -38.00 -12.00   0.50    0.50    --    0.00 -77.00 -60.00   52
 12  ω     58.00  87.00   0.50    0.50    --    0.00  57.00-180.00   58
 13  ω    114.00 186.00   0.50    2.00    --   97.40  75.00 -22.82  144
 14  ω     66.00  91.00   0.50    2.00    --   97.40  75.00 -22.82   50
 15  ω     69.00 122.00   0.50    2.00    --   97.40  67.00 124.90  106
 16  ω     68.00  94.00   0.50    2.00    --   97.40  73.00-130.66   52
 17  ω     69.00  95.00   0.50    2.00    --   97.40  66.00  26.54   52
 18  ω     68.00 180.00   0.50    2.00    --   97.40  71.00-117.43  224
 19  ω     68.00 184.00   0.50    2.00    --   97.40  72.00 126.62  232
 20  ω      9.00 130.00   0.50    2.00    --   97.40 -82.00 -30.00  242
 21  ω     69.00  95.00   0.50    2.00    --   97.40  69.00 109.98   52
 22  ω     70.00 185.00   0.50    2.00    --   97.40  64.00 -54.42  230
 23  ω     15.00  76.00   0.50    2.00    --   97.40 -82.00 -90.00  122
 24  ω     89.00 131.00   0.50    2.00    --   97.40 -82.00 -90.00   84
 25  ω     67.00  93.00   0.50    2.00    --   97.40 -82.00  90.00   52
 26  ω    103.00 130.00   0.50    2.00    --   97.40 -82.00  90.00   54
 27  ω     71.00  97.00   0.50    2.00    --   97.40  61.00 -90.00   52
 28  ω    116.00 155.00   0.50    2.00    --   97.40  69.00  -1.53   78
 29  ω     71.00  97.00   0.50    2.00    --   97.40  61.00  90.00   52
 30  ω     69.00  95.00   0.50    2.00    --   97.40  69.00  -1.53   52
 31  ω    148.00 183.00   0.50    2.00    --   97.40  72.00  98.40   70
 32  ω     68.00  93.00   0.50    2.00    --   97.40  70.00 -52.03   50
 33  ω     66.00  91.00   0.50    2.00    --   97.40  75.00-102.18   50
 34  ω    114.00 140.00   0.50    2.00    --   97.40  61.00-180.00   52
 35  ω     71.00  96.00   0.50    2.00    --   97.40  61.00-180.00   50
 36  ω     72.00 178.00   0.50    2.00    --   97.40  55.00 -66.99  212
 37  ω      9.00 129.00   0.50    2.00    --   97.40 -82.00  60.00  240
 38  ω     68.00  94.00   0.50    2.00    --   97.40  72.00  98.40   52
 39  ω      9.00 124.00   0.50    2.00    --   97.40 -82.00-120.00  230
 40  ω     71.00  96.00   0.50    2.00    --   97.40  61.00 -60.00   50
 41  ω     74.00 152.00   0.50    2.00    --   97.40  45.00  60.00  156
 42  ω     75.00 107.00   0.50    2.00    --   97.40  45.00   0.00   64
 43  ω     71.00  96.00   0.50    2.00    --   97.40  61.00-150.00   50
 44  ω     74.00 185.00   0.50    2.00    --   97.40  45.00 120.00  222
 45  ω     74.00 105.00   0.50    2.00    --   97.40  45.00  30.00   62
 46  ω     71.00 113.00   0.50    2.00    --   97.40  61.00  60.00   84
 47  ω     40.00 128.00   0.50    2.00    --   97.40 -82.00-180.00  176
 48  ω     73.00 123.00   0.50    2.00    --   97.40  30.00 120.00  100
 49  ω     71.00  96.00   0.50    2.00    --   97.40  61.00 -30.00   50
 50  ω      9.00 123.00   0.50    2.00    --   97.40 -61.00  60.00  228
 51  ω    123.00 178.00   0.50    2.00    --   97.40  73.00  55.20  110
 52  ω     67.00  92.00   0.50    2.00    --   97.40  73.00  55.20   50
 53  ω     71.00  97.00   0.50    2.00    --   97.40  61.00 150.00   52
 54  ω     68.00 167.00   0.50    2.00    --   97.40  70.00-132.48  198
 55  ω     69.00 126.00   0.50    2.00    --   97.40  67.00-147.54  114
 56  ω     71.00 186.00   0.50    2.00    --   97.40  59.00 164.00  230
 57  ω     70.00  95.00   0.50    2.00    --   97.40  64.00-171.98   50
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0244777000
_diffrn_orient_matrix_UB_12      -0.0236178000
_diffrn_orient_matrix_UB_13      -0.0593828000
_diffrn_orient_matrix_UB_21      -0.0202204000
_diffrn_orient_matrix_UB_22      -0.0686937000
_diffrn_orient_matrix_UB_23      0.0247007000
_diffrn_orient_matrix_UB_31      -0.0800062000
_diffrn_orient_matrix_UB_32      0.0245840000
_diffrn_orient_matrix_UB_33      0.0119248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MicroMax 007 HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8297
_reflns_number_total             8791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+3.7834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1232
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C54, C53, H53, H54, C55, H55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C22(H22), C24(H24), C31(H31),
 C32(H32), C33(H33), C37(H37), C39(H39), C46(H46), C48(H48), C53(H53), C54(H54),
  C55(H55)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.72586(6) 0.62503(6) 0.34357(7) 0.0626(4) Uani 1 1 d . . . . .
O2 O 0.47961(6) 0.66221(6) 0.31450(7) 0.0631(4) Uani 1 1 d . . . . .
C1 C 0.65974(8) 0.63510(7) 0.33642(6) 0.0374(3) Uani 1 1 d . . . . .
C2 C 0.61330(7) 0.69326(6) 0.32235(5) 0.0309(3) Uani 1 1 d . . . . .
C3 C 0.54606(8) 0.65176(7) 0.32202(6) 0.0388(3) Uani 1 1 d . . . . .
C4 C 0.59231(7) 0.59338(6) 0.33638(5) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.62898(7) 0.76370(6) 0.31411(5) 0.0317(3) Uani 1 1 d . . . . .
C6 C 0.59543(8) 0.81105(6) 0.35035(6) 0.0345(3) Uani 1 1 d . . . . .
C7 C 0.61559(9) 0.87773(7) 0.34437(6) 0.0398(3) Uani 1 1 d . . . . .
H7 H 0.593767 0.910210 0.368541 0.048 Uiso 1 1 calc R U . . .
C8 C 0.66693(9) 0.89727(7) 0.30373(6) 0.0420(3) Uani 1 1 d . . . . .
H8 H 0.681472 0.942651 0.301168 0.050 Uiso 1 1 calc R U . . .
C9 C 0.69715(8) 0.85100(7) 0.26681(6) 0.0391(3) Uani 1 1 d . . . . .
H9 H 0.731156 0.865168 0.238299 0.047 Uiso 1 1 calc R U . . .
C10 C 0.67831(8) 0.78375(6) 0.27092(6) 0.0338(3) Uani 1 1 d . . . . .
C11 C 0.53999(8) 0.79092(6) 0.39451(5) 0.0344(3) Uani 1 1 d . . . . .
C12 C 0.46352(8) 0.79918(7) 0.38344(6) 0.0374(3) Uani 1 1 d . . . . .
C13 C 0.41187(9) 0.78187(7) 0.42476(6) 0.0413(3) Uani 1 1 d . . . . .
H13 H 0.360100 0.786266 0.416647 0.050 Uiso 1 1 calc R U . . .
C14 C 0.43365(9) 0.75827(7) 0.47774(6) 0.0411(3) Uani 1 1 d . . . . .
C15 C 0.50952(9) 0.75137(7) 0.48828(6) 0.0420(3) Uani 1 1 d . . . . .
H15 H 0.525243 0.735800 0.524444 0.050 Uiso 1 1 calc R U . . .
C16 C 0.56358(9) 0.76656(7) 0.44752(6) 0.0385(3) Uani 1 1 d . . . . .
C17 C 0.43697(9) 0.82687(8) 0.32755(6) 0.0458(3) Uani 1 1 d . . . . .
H17A H 0.453022 0.873329 0.324031 0.069 Uiso 1 1 calc R U . . .
H17B H 0.382313 0.824603 0.325852 0.069 Uiso 1 1 calc R U . . .
H17C H 0.458310 0.800706 0.296403 0.069 Uiso 1 1 calc R U . . .
C18 C 0.37538(11) 0.74105(9) 0.52156(7) 0.0543(4) Uani 1 1 d . . . . .
H18A H 0.346846 0.702191 0.508799 0.081 Uiso 1 1 calc R U . . .
H18B H 0.341498 0.778908 0.526634 0.081 Uiso 1 1 calc R U . . .
H18C H 0.399911 0.730847 0.557722 0.081 Uiso 1 1 calc R U . . .
C19 C 0.64546(10) 0.75875(9) 0.46111(7) 0.0496(4) Uani 1 1 d . . . . .
H19A H 0.651690 0.752424 0.502097 0.074 Uiso 1 1 calc R U . . .
H19B H 0.672504 0.798777 0.449154 0.074 Uiso 1 1 calc R U . . .
H19C H 0.665388 0.719958 0.440933 0.074 Uiso 1 1 calc R U . . .
C20 C 0.70397(8) 0.73692(6) 0.22577(6) 0.0337(3) Uani 1 1 d . . . . .
C21 C 0.77832(8) 0.71469(7) 0.22471(6) 0.0363(3) Uani 1 1 d . . . . .
C22 C 0.80205(8) 0.67563(7) 0.17923(6) 0.0410(3) Uani 1 1 d . . . . .
H22 H 0.852203 0.660162 0.178486 0.049 Uiso 1 1 calc R U . . .
C23 C 0.75427(9) 0.65866(7) 0.13483(6) 0.0394(3) Uani 1 1 d . . . . .
C24 C 0.68126(8) 0.68148(7) 0.13672(6) 0.0379(3) Uani 1 1 d . . . . .
H24 H 0.648265 0.670457 0.106554 0.045 Uiso 1 1 calc R U . . .
C25 C 0.65477(8) 0.72011(7) 0.18152(6) 0.0364(3) Uani 1 1 d . . . . .
C26 C 0.83152(8) 0.73222(8) 0.27211(6) 0.0438(3) Uani 1 1 d . . . . .
H26A H 0.837266 0.780677 0.274087 0.066 Uiso 1 1 calc R U . . .
H26B H 0.880253 0.711676 0.264811 0.066 Uiso 1 1 calc R U . . .
H26C H 0.811591 0.715700 0.308208 0.066 Uiso 1 1 calc R U . . .
C27 C 0.78125(10) 0.61575(9) 0.08626(7) 0.0511(4) Uani 1 1 d . . . . .
H27A H 0.834590 0.623849 0.079826 0.077 Uiso 1 1 calc R U . . .
H27B H 0.753188 0.626841 0.051805 0.077 Uiso 1 1 calc R U . . .
H27C H 0.773471 0.568735 0.095652 0.077 Uiso 1 1 calc R U . . .
C28 C 0.57502(9) 0.74463(8) 0.18055(7) 0.0468(4) Uani 1 1 d . . . . .
H28A H 0.546290 0.721964 0.210233 0.070 Uiso 1 1 calc R U . . .
H28B H 0.552792 0.735111 0.143406 0.070 Uiso 1 1 calc R U . . .
H28C H 0.574209 0.792745 0.187394 0.070 Uiso 1 1 calc R U . . .
C29 C 0.58066(7) 0.52279(6) 0.34541(5) 0.0314(3) Uani 1 1 d . . . . .
C30 C 0.54148(8) 0.48529(7) 0.30440(6) 0.0362(3) Uani 1 1 d . . . . .
C31 C 0.53675(10) 0.41651(7) 0.31115(6) 0.0435(3) Uani 1 1 d . . . . .
H31 H 0.510894 0.390647 0.283683 0.052 Uiso 1 1 calc R U . . .
C32 C 0.56921(10) 0.38550(7) 0.35727(6) 0.0453(4) Uani 1 1 d . . . . .
H32 H 0.566947 0.338421 0.360661 0.054 Uiso 1 1 calc R U . . .
C33 C 0.60516(9) 0.42281(7) 0.39874(6) 0.0392(3) Uani 1 1 d . . . . .
H33 H 0.626195 0.400999 0.430761 0.047 Uiso 1 1 calc R U . . .
C34 C 0.61080(7) 0.49189(6) 0.39403(5) 0.0326(3) Uani 1 1 d . . . . .
C35 C 0.50843(9) 0.51829(6) 0.25370(6) 0.0370(3) Uani 1 1 d . . . . .
C36 C 0.43143(8) 0.53183(7) 0.25273(6) 0.0390(3) Uani 1 1 d . . . . .
C37 C 0.40115(9) 0.56484(8) 0.20605(6) 0.0423(3) Uani 1 1 d . . . . .
H37 H 0.349138 0.574266 0.205332 0.051 Uiso 1 1 calc R U . . .
C38 C 0.44542(9) 0.58421(8) 0.16062(6) 0.0436(3) Uani 1 1 d . . . . .
C39 C 0.52119(9) 0.56944(8) 0.16245(6) 0.0436(3) Uani 1 1 d . . . . .
H39 H 0.551715 0.582261 0.131320 0.052 Uiso 1 1 calc R U . . .
C40 C 0.55425(9) 0.53663(7) 0.20802(6) 0.0402(3) Uani 1 1 d . . . . .
C41 C 0.38213(9) 0.51285(8) 0.30205(7) 0.0465(4) Uani 1 1 d . . . . .
H41A H 0.383500 0.464480 0.307308 0.070 Uiso 1 1 calc R U . . .
H41B H 0.330690 0.526936 0.294315 0.070 Uiso 1 1 calc R U . . .
H41C H 0.400138 0.534817 0.336590 0.070 Uiso 1 1 calc R U . . .
C42 C 0.41289(10) 0.62173(10) 0.11118(7) 0.0562(4) Uani 1 1 d . . . . .
H42A H 0.358264 0.621937 0.114126 0.084 Uiso 1 1 calc R U . . .
H42B H 0.427774 0.600075 0.075658 0.084 Uiso 1 1 calc R U . . .
H42C H 0.431446 0.667624 0.111560 0.084 Uiso 1 1 calc R U . . .
C43 C 0.63677(9) 0.52140(8) 0.20745(7) 0.0481(4) Uani 1 1 d . . . . .
H43A H 0.663605 0.555511 0.229113 0.072 Uiso 1 1 calc R U . . .
H43B H 0.654886 0.521114 0.168191 0.072 Uiso 1 1 calc R U . . .
H43C H 0.645451 0.477683 0.224693 0.072 Uiso 1 1 calc R U . . .
C44 C 0.63915(7) 0.53127(6) 0.44337(5) 0.0317(3) Uani 1 1 d . . . . .
C45 C 0.71444(8) 0.52816(7) 0.45931(6) 0.0369(3) Uani 1 1 d . . . . .
C46 C 0.73733(8) 0.56100(7) 0.50846(6) 0.0411(3) Uani 1 1 d . . . . .
H46 H 0.788699 0.560136 0.518612 0.049 Uiso 1 1 calc R U . . .
C47 C 0.68727(8) 0.59500(7) 0.54309(6) 0.0386(3) Uani 1 1 d . . . . .
C48 C 0.61296(8) 0.59743(7) 0.52641(6) 0.0360(3) Uani 1 1 d . . . . .
H48 H 0.578058 0.620288 0.549720 0.043 Uiso 1 1 calc R U . . .
C49 C 0.58782(7) 0.56745(6) 0.47656(6) 0.0323(3) Uani 1 1 d . . . . .
C50 C 0.77055(9) 0.49079(9) 0.42375(7) 0.0482(4) Uani 1 1 d . . . . .
H50A H 0.759846 0.442997 0.425576 0.072 Uiso 1 1 calc R U . . .
H50B H 0.820986 0.499186 0.438299 0.072 Uiso 1 1 calc R U . . .
H50C H 0.767290 0.505893 0.384269 0.072 Uiso 1 1 calc R U . . .
C51 C 0.71244(10) 0.62835(9) 0.59726(7) 0.0523(4) Uani 1 1 d . . . . .
H51A H 0.759372 0.608219 0.610104 0.078 Uiso 1 1 calc R U . . .
H51B H 0.674103 0.622531 0.626557 0.078 Uiso 1 1 calc R U . . .
H51C H 0.720176 0.675944 0.590287 0.078 Uiso 1 1 calc R U . . .
C52 C 0.50624(8) 0.57311(7) 0.46081(6) 0.0378(3) Uani 1 1 d . . . . .
H52A H 0.500022 0.607880 0.432009 0.057 Uiso 1 1 calc R U . . .
H52B H 0.477047 0.584641 0.494607 0.057 Uiso 1 1 calc R U . . .
H52C H 0.488712 0.530479 0.445581 0.057 Uiso 1 1 calc R U . . .
C53 C 0.56572(16) 0.52131(14) 0.02356(10) 0.0872(7) Uani 1 1 d . . . . .
H53 H 0.611317 0.536928 0.039341 0.105 Uiso 1 1 calc R U . . .
C54 C 0.53820(19) 0.46162(14) 0.03881(10) 0.0891(8) Uani 1 1 d . . . . .
H54 H 0.564096 0.434879 0.065630 0.107 Uiso 1 1 calc R U . . .
C55 C 0.47333(19) 0.43986(10) 0.01568(11) 0.0908(9) Uani 1 1 d . . . . .
H55 H 0.454115 0.397576 0.026303 0.109 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
O1 C1 1.2121(17) . ?
O2 C3 1.2205(18) . ?
C1 C2 1.4716(18) . ?
C1 C4 1.4692(18) . ?
C2 C3 1.4638(19) . ?
C2 C5 1.4556(17) . ?
C3 C4 1.4747(18) . ?
C4 C29 1.4492(17) . ?
C5 C6 1.4122(18) . ?
C5 C10 1.4058(19) . ?
C6 C7 1.3944(19) . ?
C6 C11 1.4932(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3959(18) . ?
C10 C20 1.4922(18) . ?
C11 C12 1.403(2) . ?
C11 C16 1.4060(19) . ?
C12 C13 1.387(2) . ?
C12 C17 1.5061(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.387(2) . ?
C14 C18 1.507(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(2) . ?
C16 C19 1.508(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4038(19) . ?
C20 C25 1.4055(19) . ?
C21 C22 1.394(2) . ?
C21 C26 1.509(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 C24 1.385(2) . ?
C23 C27 1.512(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 C28 1.510(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4114(18) . ?
C29 C34 1.4099(18) . ?
C30 C31 1.3936(19) . ?
C30 C35 1.488(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3959(18) . ?
C34 C44 1.4947(18) . ?
C35 C36 1.405(2) . ?
C35 C40 1.402(2) . ?
C36 C37 1.394(2) . ?
C36 C41 1.508(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(2) . ?
C38 C39 1.389(2) . ?
C38 C42 1.504(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(2) . ?
C40 C43 1.508(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.4002(19) . ?
C44 C49 1.4082(18) . ?
C45 C46 1.394(2) . ?
C45 C50 1.508(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(2) . ?
C47 C48 1.387(2) . ?
C47 C51 1.510(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.3942(19) . ?
C49 C52 1.5107(19) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.345(4) . ?
C53 C55 1.397(4) 5_665 ?
C54 H54 0.9500 . ?
C54 C55 1.355(4) . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 135.64(13) . . ?
O1 C1 C4 134.96(13) . . ?
C4 C1 C2 89.37(10) . . ?
C3 C2 C1 90.76(10) . . ?
C5 C2 C1 133.87(12) . . ?
C5 C2 C3 135.34(12) . . ?
O2 C3 C2 134.73(13) . . ?
O2 C3 C4 135.79(13) . . ?
C2 C3 C4 89.45(11) . . ?
C1 C4 C3 90.42(10) . . ?
C29 C4 C1 132.56(12) . . ?
C29 C4 C3 136.99(12) . . ?
C6 C5 C2 119.50(12) . . ?
C10 C5 C2 119.74(12) . . ?
C10 C5 C6 120.76(12) . . ?
C5 C6 C11 121.40(11) . . ?
C7 C6 C5 118.43(13) . . ?
C7 C6 C11 120.17(12) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.95(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.26(13) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.84(13) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C20 121.89(11) . . ?
C9 C10 C5 118.62(12) . . ?
C9 C10 C20 119.11(12) . . ?
C12 C11 C6 119.12(12) . . ?
C12 C11 C16 119.94(13) . . ?
C16 C11 C6 120.88(13) . . ?
C11 C12 C17 120.92(13) . . ?
C13 C12 C11 119.35(13) . . ?
C13 C12 C17 119.73(14) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.91(15) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C18 119.92(15) . . ?
C15 C14 C13 117.98(14) . . ?
C15 C14 C18 122.11(14) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.20(13) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C19 121.11(14) . . ?
C15 C16 C11 118.59(14) . . ?
C15 C16 C19 120.27(13) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 120.32(12) . . ?
C21 C20 C25 120.27(13) . . ?
C25 C20 C10 119.17(12) . . ?
C20 C21 C26 120.70(13) . . ?
C22 C21 C20 118.77(13) . . ?
C22 C21 C26 120.53(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.86(14) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C27 120.78(14) . . ?
C24 C23 C22 118.26(13) . . ?
C24 C23 C27 120.95(14) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 121.98(13) . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C28 121.65(13) . . ?
C24 C25 C20 118.85(13) . . ?
C24 C25 C28 119.47(13) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 119.56(12) . . ?
C34 C29 C4 119.67(12) . . ?
C34 C29 C30 120.73(12) . . ?
C29 C30 C35 120.58(12) . . ?
C31 C30 C29 118.77(13) . . ?
C31 C30 C35 120.61(12) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.78(14) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.31(13) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.93(13) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C44 121.89(11) . . ?
C33 C34 C29 118.34(12) . . ?
C33 C34 C44 119.28(12) . . ?
C36 C35 C30 119.28(13) . . ?
C40 C35 C30 120.02(14) . . ?
C40 C35 C36 120.68(13) . . ?
C35 C36 C41 120.83(13) . . ?
C37 C36 C35 119.11(13) . . ?
C37 C36 C41 120.04(14) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.33(15) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.28(14) . . ?
C37 C38 C42 121.11(15) . . ?
C39 C38 C42 120.59(14) . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.70(14) . . ?
C40 C39 H39 118.6 . . ?
C35 C40 C43 121.74(14) . . ?
C39 C40 C35 117.89(14) . . ?
C39 C40 C43 120.37(13) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C34 120.76(12) . . ?
C45 C44 C49 120.12(12) . . ?
C49 C44 C34 118.92(12) . . ?
C44 C45 C50 120.94(13) . . ?
C46 C45 C44 118.97(13) . . ?
C46 C45 C50 120.09(13) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.03(13) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C51 121.43(14) . . ?
C48 C47 C46 117.93(13) . . ?
C48 C47 C51 120.64(14) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.18(13) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C52 122.19(12) . . ?
C48 C49 C44 118.69(12) . . ?
C48 C49 C52 119.09(12) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C55 119.4(3) . 5_665 ?
C55 C53 H53 120.3 5_665 . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C55 H55 119.5 5_665 . ?
C54 C55 C53 121.0(2) . 5_665 ?
C54 C55 H55 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.0(2) . . . . ?
O1 C1 C2 C5 -3.7(3) . . . . ?
O1 C1 C4 C3 -178.0(2) . . . . ?
O1 C1 C4 C29 0.2(3) . . . . ?
O2 C3 C4 C1 -178.4(2) . . . . ?
O2 C3 C4 C29 3.4(3) . . . . ?
C1 C2 C3 O2 178.5(2) . . . . ?
C1 C2 C3 C4 0.25(11) . . . . ?
C1 C2 C5 C6 -118.32(17) . . . . ?
C1 C2 C5 C10 60.5(2) . . . . ?
C1 C4 C29 C30 -126.29(16) . . . . ?
C1 C4 C29 C34 51.5(2) . . . . ?
C2 C1 C4 C3 0.25(11) . . . . ?
C2 C1 C4 C29 178.51(14) . . . . ?
C2 C3 C4 C1 -0.25(11) . . . . ?
C2 C3 C4 C29 -178.38(15) . . . . ?
C2 C5 C6 C7 175.28(12) . . . . ?
C2 C5 C6 C11 -4.30(19) . . . . ?
C2 C5 C10 C9 -174.87(12) . . . . ?
C2 C5 C10 C20 12.21(19) . . . . ?
C3 C2 C5 C6 59.2(2) . . . . ?
C3 C2 C5 C10 -121.91(17) . . . . ?
C3 C4 C29 C30 51.2(2) . . . . ?
C3 C4 C29 C34 -131.03(16) . . . . ?
C4 C1 C2 C3 -0.25(11) . . . . ?
C4 C1 C2 C5 178.04(14) . . . . ?
C4 C29 C30 C31 174.14(13) . . . . ?
C4 C29 C30 C35 -3.46(19) . . . . ?
C4 C29 C34 C33 -173.67(12) . . . . ?
C4 C29 C34 C44 14.44(19) . . . . ?
C5 C2 C3 O2 0.2(3) . . . . ?
C5 C2 C3 C4 -178.00(15) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C11 C12 -99.92(15) . . . . ?
C5 C6 C11 C16 82.73(16) . . . . ?
C5 C10 C20 C21 -109.96(15) . . . . ?
C5 C10 C20 C25 75.71(17) . . . . ?
C6 C5 C10 C9 4.0(2) . . . . ?
C6 C5 C10 C20 -168.96(12) . . . . ?
C6 C7 C8 C9 2.4(2) . . . . ?
C6 C11 C12 C13 -178.65(12) . . . . ?
C6 C11 C12 C17 1.01(19) . . . . ?
C6 C11 C16 C15 177.03(12) . . . . ?
C6 C11 C16 C19 -1.17(19) . . . . ?
C7 C6 C11 C12 80.50(17) . . . . ?
C7 C6 C11 C16 -96.85(16) . . . . ?
C7 C8 C9 C10 -2.0(2) . . . . ?
C8 C9 C10 C5 -1.2(2) . . . . ?
C8 C9 C10 C20 171.93(13) . . . . ?
C9 C10 C20 C21 77.15(17) . . . . ?
C9 C10 C20 C25 -97.18(16) . . . . ?
C10 C5 C6 C7 -3.5(2) . . . . ?
C10 C5 C6 C11 176.88(12) . . . . ?
C10 C20 C21 C22 -174.50(12) . . . . ?
C10 C20 C21 C26 5.97(19) . . . . ?
C10 C20 C25 C24 173.98(12) . . . . ?
C10 C20 C25 C28 -4.1(2) . . . . ?
C11 C6 C7 C8 179.93(13) . . . . ?
C11 C12 C13 C14 1.9(2) . . . . ?
C12 C11 C16 C15 -0.30(19) . . . . ?
C12 C11 C16 C19 -178.50(13) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 C14 C18 179.12(13) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C14 C15 C16 C11 1.3(2) . . . . ?
C14 C15 C16 C19 179.54(13) . . . . ?
C16 C11 C12 C13 -1.27(19) . . . . ?
C16 C11 C12 C17 178.38(12) . . . . ?
C17 C12 C13 C14 -177.74(13) . . . . ?
C18 C14 C15 C16 179.23(13) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C20 C25 C24 -0.36(19) . . . . ?
C21 C20 C25 C28 -178.41(13) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C21 C22 C23 C27 -179.47(14) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C23 C24 C25 C20 0.7(2) . . . . ?
C23 C24 C25 C28 178.78(14) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C25 C20 C21 C26 -179.76(13) . . . . ?
C26 C21 C22 C23 -179.95(13) . . . . ?
C27 C23 C24 C25 178.86(14) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C29 C30 C35 C36 -101.24(16) . . . . ?
C29 C30 C35 C40 77.61(17) . . . . ?
C29 C34 C44 C45 -117.37(15) . . . . ?
C29 C34 C44 C49 67.77(17) . . . . ?
C30 C29 C34 C33 4.10(19) . . . . ?
C30 C29 C34 C44 -167.79(12) . . . . ?
C30 C31 C32 C33 2.1(2) . . . . ?
C30 C35 C36 C37 177.76(12) . . . . ?
C30 C35 C36 C41 -0.49(19) . . . . ?
C30 C35 C40 C39 -177.79(12) . . . . ?
C30 C35 C40 C43 2.5(2) . . . . ?
C31 C30 C35 C36 81.21(18) . . . . ?
C31 C30 C35 C40 -99.95(17) . . . . ?
C31 C32 C33 C34 -1.6(2) . . . . ?
C32 C33 C34 C29 -1.5(2) . . . . ?
C32 C33 C34 C44 170.60(13) . . . . ?
C33 C34 C44 C45 70.81(17) . . . . ?
C33 C34 C44 C49 -104.05(15) . . . . ?
C34 C29 C30 C31 -3.6(2) . . . . ?
C34 C29 C30 C35 178.77(12) . . . . ?
C34 C44 C45 C46 -174.45(12) . . . . ?
C34 C44 C45 C50 6.4(2) . . . . ?
C34 C44 C49 C48 172.28(12) . . . . ?
C34 C44 C49 C52 -5.93(18) . . . . ?
C35 C30 C31 C32 178.11(14) . . . . ?
C35 C36 C37 C38 0.3(2) . . . . ?
C36 C35 C40 C39 1.0(2) . . . . ?
C36 C35 C40 C43 -178.69(13) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C36 C37 C38 C42 -178.05(15) . . . . ?
C37 C38 C39 C40 -0.5(2) . . . . ?
C38 C39 C40 C35 -0.2(2) . . . . ?
C38 C39 C40 C43 179.49(14) . . . . ?
C40 C35 C36 C37 -1.1(2) . . . . ?
C40 C35 C36 C41 -179.33(13) . . . . ?
C41 C36 C37 C38 178.57(14) . . . . ?
C42 C38 C39 C40 178.02(15) . . . . ?
C44 C45 C46 C47 2.1(2) . . . . ?
C45 C44 C49 C48 -2.61(19) . . . . ?
C45 C44 C49 C52 179.18(12) . . . . ?
C45 C46 C47 C48 -2.1(2) . . . . ?
C45 C46 C47 C51 177.86(14) . . . . ?
C46 C47 C48 C49 -0.3(2) . . . . ?
C47 C48 C49 C44 2.6(2) . . . . ?
C47 C48 C49 C52 -179.11(13) . . . . ?
C49 C44 C45 C46 0.3(2) . . . . ?
C49 C44 C45 C50 -178.82(13) . . . . ?
C50 C45 C46 C47 -178.76(14) . . . . ?
C51 C47 C48 C49 179.74(13) . . . . ?
C53 C54 C55 C53 -0.4(4) . . . 5_665 ?
C55 C53 C54 C55 0.4(4) 5_665 . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2334286'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OYLALM2
_nottingham_internal_coll_number 17718
_nottingham_internal_coll_client YL/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '10.00, 40.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxyl12
_nottingham_internal_coll_date   14/01/2019
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 26/04/2021
_nottingham_internal_process_user pczlt
_nottingham_internal_solution_date 26/04/2021
_nottingham_internal_solution_user pczlt
_nottingham_internal_refinement_date 26/04/2021
_nottingham_internal_refinement_user pczlt
_nottingham_internal_self_archive_date 03/08/2022
_nottingham_internal_self_validation_date 03/08/2022
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;A solvent mask (SQUEEZE) was implemented through the Olex2 
interface to remove electron density relating to cocrystallised 
solvent that could not be modelled sufficiently. The electron 
density removed this way equated to 1.5 equivalents of C6H14 per 
asymmetric unit.,SQUEEZE
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H50 Fe O3, 1.5[C6H14]'
_chemical_formula_sum            'C60 H71 Fe O3'
_chemical_formula_weight         896.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H50FeO3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0369(5)
_cell_length_b                   13.8006(5)
_cell_length_c                   18.0187(8)
_cell_angle_alpha                73.812(3)
_cell_angle_beta                 89.056(4)
_cell_angle_gamma                72.173(4)
_cell_volume                     2502.04(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    119.99(11)
_cell_measurement_theta_max      73.5700
_cell_measurement_theta_min      2.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             962
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 4 -7 0.0502
3 7 8 0.0171
-3 -6 -10 0.0377
4 -5 -3 0.0638
-4 5 3 0.0205
-5 -3 8 0.0338
2 0 10 0.0338
-5 -3 -5 0.0263
5 3 5 0.0328

_exptl_crystal_recrystallization_method 
'crystallised from hexane at room temperature'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.2396 4.2242 -7.2176 -0.2687 -0.5673 0.7784
3.3768 7.3444 8.3431 -0.7579 0.5812 0.2964
-3.2732 -5.8767 -9.8101 0.7927 -0.6074 -0.0529
4.2864 -5.1695 -3.3042 -0.3740 -0.7839 -0.4957
-4.3231 5.1168 3.3735 0.3762 0.7884 0.4867
-4.9326 -2.8385 7.5191 0.3351 0.7063 -0.6236
1.8974 -0.0588 10.4927 -0.6214 0.4749 -0.6232
-4.9994 -2.9995 -5.0043 0.8101 -0.0458 0.0459
4.9994 2.9995 5.0043 -0.8101 0.0458 -0.0459

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18052
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.551
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(11)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -19.00   1.00   27.50    --  -43.19 -57.00-180.00   93
  2  ω    -67.00  26.00   1.00   27.50    --  -43.19  57.00 -30.00   93
  3  ω     28.00  55.00   1.00   27.50    --   43.19-125.00  90.00   27
  4  ω    -25.00  64.00   1.00   27.50    --   43.19 -70.00  56.00   89
  5  ω     54.00  91.00   1.00  110.00    --  102.38-125.00-120.00   37
  6  ω    100.00 175.00   1.00  110.00    --  102.38  30.00-150.00   75
  7  ω     30.00  70.00   1.00  110.00    --  102.38 -30.00 -60.00   40
  8  ω     31.00  70.00   1.00  110.00    --  102.38 -30.00  90.00   39
  9  ω     22.00 103.00   1.00  110.00    --  102.38 -94.00-120.00   81
 10  ω     47.00  90.00   1.00  110.00    --  102.38 -45.00-150.00   43
 11  ω     30.00  89.00   1.00  110.00    --  102.38 -30.00  30.00   59
 12  ω     36.00  98.00   1.00  110.00    --  102.38 -45.00 -30.00   62
 13  ω     91.00 117.00   1.00  110.00    --  102.38-125.00-180.00   26
 14  ω     70.00 117.00   1.00  110.00    --  102.38-125.00  60.00   47
 15  ω     55.00  80.00   1.00  110.00    --  102.38 -30.00 -90.00   25
 16  ω     34.00  88.00   1.00  110.00    --  102.38 -94.00 -30.00   54
 17  ω     34.00  59.00   1.00  110.00    --  102.38 -30.00 120.00   25
 18  ω     36.00 138.00   1.00  110.00    --  102.38 -15.00-180.00  102
 19  ω     51.00 121.00   1.00  110.00    --  102.38 -77.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1218490000
_diffrn_orient_matrix_UB_12      -0.0048927000
_diffrn_orient_matrix_UB_13      -0.0372132000
_diffrn_orient_matrix_UB_21      -0.0793192000
_diffrn_orient_matrix_UB_22      0.0475951000
_diffrn_orient_matrix_UB_23      0.0598666000
_diffrn_orient_matrix_UB_31      -0.0219569000
_diffrn_orient_matrix_UB_32      0.1126963000
_diffrn_orient_matrix_UB_33      -0.0547929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8184
_reflns_number_total             9606
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+1.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1393
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C27(H27),
 C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.65294(3) 0.31294(3) 0.15226(2) 0.02288(11) Uani 1 1 d . . . . .
O1 O 0.44511(16) 0.34393(14) 0.05703(9) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.62561(15) 0.16378(13) 0.29480(9) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.47372(17) 0.46689(14) 0.21456(10) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.4424(2) 0.19621(18) 0.15907(12) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.4926(2) 0.09243(19) 0.15412(13) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.4338(2) 0.0172(2) 0.19005(14) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.467893 -0.053402 0.186577 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3271(3) 0.0429(2) 0.23055(16) 0.0373(6) Uani 1 1 d . . . . .
H4 H 0.289679 -0.009902 0.255998 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2755(2) 0.1458(2) 0.23362(15) 0.0326(5) Uani 1 1 d . . . . .
H5 H 0.202007 0.163590 0.261443 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3288(2) 0.22442(19) 0.19676(13) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.6016(2) 0.05768(19) 0.10660(13) 0.0267(5) Uani 1 1 d . . . . .
C8 C 0.7174(2) -0.01634(19) 0.14343(14) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.8139(3) -0.0561(2) 0.09844(16) 0.0364(6) Uani 1 1 d . . . . .
H9 H 0.892387 -0.106024 0.123482 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7980(3) -0.0243(2) 0.01808(16) 0.0396(6) Uani 1 1 d . . . . .
C11 C 0.6829(3) 0.0484(2) -0.01703(15) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.671457 0.071626 -0.072017 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5832(3) 0.0889(2) 0.02526(14) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.7387(2) -0.0576(2) 0.23057(15) 0.0360(6) Uani 1 1 d . . . . .
H13A H 0.699064 0.000416 0.253235 0.054 Uiso 1 1 calc R U . . .
H13B H 0.830474 -0.085536 0.245568 0.054 Uiso 1 1 calc R U . . .
H13C H 0.700224 -0.114369 0.249500 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9014(3) -0.0710(3) -0.0297(2) 0.0568(9) Uani 1 1 d . . . . .
H14A H 0.871522 -0.113618 -0.056083 0.085 Uiso 1 1 calc R U . . .
H14B H 0.978020 -0.116259 0.004314 0.085 Uiso 1 1 calc R U . . .
H14C H 0.921784 -0.013499 -0.068286 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4559(3) 0.1600(2) -0.01743(14) 0.0379(6) Uani 1 1 d . . . . .
H15A H 0.386614 0.140471 0.011246 0.057 Uiso 1 1 calc R U . . .
H15B H 0.451825 0.151284 -0.069376 0.057 Uiso 1 1 calc R U . . .
H15C H 0.447065 0.234275 -0.021741 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2559(2) 0.33653(18) 0.19512(13) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.2571(2) 0.3718(2) 0.26066(14) 0.0301(5) Uani 1 1 d . . . . .
C18 C 0.1815(2) 0.4743(2) 0.25786(16) 0.0351(6) Uani 1 1 d . . . . .
H18 H 0.183509 0.498736 0.302010 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1033(2) 0.5418(2) 0.19264(18) 0.0390(6) Uani 1 1 d . . . . .
C20 C 0.1012(2) 0.5040(2) 0.12949(16) 0.0360(6) Uani 1 1 d . . . . .
H20 H 0.048151 0.549499 0.084414 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1737(2) 0.4019(2) 0.12928(14) 0.0303(5) Uani 1 1 d . . . . .
C22 C 0.3348(3) 0.3004(2) 0.33440(15) 0.0382(6) Uani 1 1 d . . . . .
H22A H 0.295233 0.246063 0.359320 0.057 Uiso 1 1 calc R U . . .
H22B H 0.338232 0.342644 0.369459 0.057 Uiso 1 1 calc R U . . .
H22C H 0.421534 0.265926 0.322474 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0216(3) 0.6532(3) 0.1901(2) 0.0591(9) Uani 1 1 d . . . . .
H23A H 0.065914 0.703863 0.164867 0.089 Uiso 1 1 calc R U . . .
H23B H 0.005856 0.657185 0.242991 0.089 Uiso 1 1 calc R U . . .
H23C H -0.059986 0.670572 0.160707 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1557(2) 0.3624(2) 0.06197(15) 0.0371(6) Uani 1 1 d . . . . .
H24A H 0.239118 0.324228 0.047860 0.056 Uiso 1 1 calc R U . . .
H24B H 0.111987 0.422898 0.017691 0.056 Uiso 1 1 calc R U . . .
H24C H 0.104150 0.314406 0.076382 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7815(2) 0.24678(18) 0.30671(13) 0.0246(4) Uani 1 1 d . . . . .
C26 C 0.7958(2) 0.22436(19) 0.38778(13) 0.0271(5) Uani 1 1 d . . . . .
C27 C 0.8959(2) 0.2465(2) 0.41922(15) 0.0352(6) Uani 1 1 d . . . . .
H27 H 0.907066 0.231949 0.473834 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9788(2) 0.2891(2) 0.37293(16) 0.0375(6) Uani 1 1 d . . . . .
H28 H 1.046085 0.302823 0.396157 0.045 Uiso 1 1 calc R U . . .
C29 C 0.9650(2) 0.3120(2) 0.29289(15) 0.0310(5) Uani 1 1 d . . . . .
H29 H 1.021590 0.341798 0.261045 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8665(2) 0.29045(19) 0.26042(13) 0.0265(5) Uani 1 1 d . . . . .
C31 C 0.7073(2) 0.1826(2) 0.44205(13) 0.0290(5) Uani 1 1 d . . . . .
C32 C 0.7305(3) 0.0737(2) 0.47351(14) 0.0331(5) Uani 1 1 d . . . . .
C33 C 0.6497(3) 0.0379(2) 0.52683(14) 0.0394(6) Uani 1 1 d . . . . .
H33 H 0.666325 -0.036405 0.548865 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5457(3) 0.1079(2) 0.54858(14) 0.0395(6) Uani 1 1 d . . . . .
C35 C 0.5244(3) 0.2154(2) 0.51676(14) 0.0370(6) Uani 1 1 d . . . . .
H35 H 0.453566 0.264107 0.531374 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6037(2) 0.2550(2) 0.46367(13) 0.0316(5) Uani 1 1 d . . . . .
C37 C 0.8385(3) -0.0051(2) 0.44807(17) 0.0434(6) Uani 1 1 d . . . . .
H37A H 0.817364 -0.003685 0.395073 0.065 Uiso 1 1 calc R U . . .
H37B H 0.851248 -0.076639 0.482955 0.065 Uiso 1 1 calc R U . . .
H37C H 0.916868 0.013727 0.449682 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4568(3) 0.0693(3) 0.60512(16) 0.0529(8) Uani 1 1 d . . . . .
H38A H 0.368946 0.100942 0.581693 0.079 Uiso 1 1 calc R U . . .
H38B H 0.462973 0.089993 0.652352 0.079 Uiso 1 1 calc R U . . .
H38C H 0.480637 -0.008334 0.618107 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5767(3) 0.3726(2) 0.43053(17) 0.0414(6) Uani 1 1 d . . . . .
H39A H 0.650946 0.392114 0.442172 0.062 Uiso 1 1 calc R U . . .
H39B H 0.502346 0.410131 0.453513 0.062 Uiso 1 1 calc R U . . .
H39C H 0.559005 0.392547 0.374242 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8393(2) 0.30924(19) 0.17630(13) 0.0253(5) Uani 1 1 d . . . . .
C41 C 0.8525(2) 0.21850(19) 0.14988(13) 0.0250(5) Uani 1 1 d . . . . .
C42 C 0.7888(2) 0.2320(2) 0.07959(13) 0.0278(5) Uani 1 1 d . . . . .
H42 H 0.789803 0.171148 0.064358 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7225(2) 0.3350(2) 0.03033(13) 0.0304(5) Uani 1 1 d . . . . .
C44 C 0.7171(2) 0.4223(2) 0.05428(14) 0.0299(5) Uani 1 1 d . . . . .
H44 H 0.675178 0.491179 0.020738 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7725(2) 0.41256(19) 0.12818(14) 0.0287(5) Uani 1 1 d . . . . .
C46 C 0.9337(2) 0.1093(2) 0.19722(13) 0.0297(5) Uani 1 1 d . . . . .
H46A H 0.905220 0.093983 0.249809 0.045 Uiso 1 1 calc R U . . .
H46B H 1.023182 0.107013 0.199554 0.045 Uiso 1 1 calc R U . . .
H46C H 0.925248 0.056088 0.172990 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7573(3) 0.5101(2) 0.15328(16) 0.0358(6) Uani 1 1 d . . . . .
H47A H 0.680238 0.566396 0.126401 0.054 Uiso 1 1 calc R U . . .
H47B H 0.831948 0.534202 0.140487 0.054 Uiso 1 1 calc R U . . .
H47C H 0.749820 0.493667 0.209363 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6614(3) 0.3476(2) -0.04781(14) 0.0396(6) Uani 1 1 d . . . . .
H48A H 0.645520 0.281365 -0.047514 0.059 Uiso 1 1 calc R U . . .
H48B H 0.718610 0.363832 -0.088212 0.059 Uiso 1 1 calc R U . . .
H48C H 0.580312 0.405656 -0.058274 0.059 Uiso 1 1 calc R U . . .
C49 C 0.5007(2) 0.28249(18) 0.11816(12) 0.0239(4) Uani 1 1 d . . . . .
C50 C 0.6786(2) 0.22664(18) 0.26264(12) 0.0240(4) Uani 1 1 d . . . . .
C51 C 0.5404(2) 0.4055(2) 0.18861(13) 0.0282(5) 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 C40 2.092(2) . ?
Fe1 C41 2.196(2) . ?
Fe1 C42 2.222(2) . ?
Fe1 C43 2.286(2) . ?
Fe1 C44 2.241(2) . ?
Fe1 C45 2.140(2) . ?
Fe1 C49 1.997(2) . ?
Fe1 C50 1.986(2) . ?
Fe1 C51 1.752(2) . ?
O1 C49 1.221(3) . ?
O2 C50 1.204(3) . ?
O3 C51 1.143(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.416(3) . ?
C1 C49 1.529(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.501(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C16 1.502(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.509(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 C11 1.383(4) . ?
C10 C14 1.512(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C15 1.516(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(4) . ?
C16 C21 1.408(3) . ?
C17 C18 1.392(4) . ?
C17 C22 1.504(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 C20 1.380(4) . ?
C19 C23 1.514(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 C24 1.500(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(3) . ?
C25 C30 1.407(3) . ?
C25 C50 1.531(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.497(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 C40 1.484(3) . ?
C31 C32 1.393(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.392(4) . ?
C32 C37 1.510(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 C35 1.378(4) . ?
C34 C38 1.506(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 C39 1.500(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.426(3) . ?
C40 C45 1.420(3) . ?
C41 C42 1.397(3) . ?
C41 C46 1.511(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.423(3) . ?
C43 C44 1.373(4) . ?
C43 C48 1.514(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.429(4) . ?
C45 C47 1.498(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C40 Fe1 C41 38.77(9) . . ?
C40 Fe1 C42 68.57(9) . . ?
C40 Fe1 C43 80.46(9) . . ?
C40 Fe1 C44 68.66(9) . . ?
C40 Fe1 C45 39.20(9) . . ?
C41 Fe1 C42 36.85(9) . . ?
C41 Fe1 C43 66.48(8) . . ?
C41 Fe1 C44 78.73(8) . . ?
C42 Fe1 C43 36.78(9) . . ?
C42 Fe1 C44 65.34(9) . . ?
C44 Fe1 C43 35.30(10) . . ?
C45 Fe1 C41 69.34(9) . . ?
C45 Fe1 C42 80.50(9) . . ?
C45 Fe1 C43 67.15(9) . . ?
C45 Fe1 C44 37.99(9) . . ?
C49 Fe1 C40 163.97(9) . . ?
C49 Fe1 C41 125.27(9) . . ?
C49 Fe1 C42 96.44(9) . . ?
C49 Fe1 C43 90.82(9) . . ?
C49 Fe1 C44 111.16(9) . . ?
C49 Fe1 C45 147.19(9) . . ?
C50 Fe1 C40 81.03(9) . . ?
C50 Fe1 C41 82.91(8) . . ?
C50 Fe1 C42 111.73(9) . . ?
C50 Fe1 C43 148.11(9) . . ?
C50 Fe1 C44 148.55(9) . . ?
C50 Fe1 C45 111.26(9) . . ?
C50 Fe1 C49 100.28(9) . . ?
C51 Fe1 C40 111.71(10) . . ?
C51 Fe1 C41 149.06(10) . . ?
C51 Fe1 C42 165.14(10) . . ?
C51 Fe1 C43 128.50(10) . . ?
C51 Fe1 C44 100.50(10) . . ?
C51 Fe1 C45 90.86(10) . . ?
C51 Fe1 C49 84.25(10) . . ?
C51 Fe1 C50 82.63(10) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 C49 121.17(19) . . ?
C6 C1 C49 119.2(2) . . ?
C1 C2 C7 123.8(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 116.7(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C16 123.8(2) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C16 117.0(2) . . ?
C8 C7 C2 119.8(2) . . ?
C8 C7 C12 119.7(2) . . ?
C12 C7 C2 120.1(2) . . ?
C7 C8 C13 121.6(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 C13 119.0(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C14 121.0(3) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C14 120.8(3) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C15 122.1(2) . . ?
C11 C12 C7 118.9(2) . . ?
C11 C12 C15 119.0(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 121.1(2) . . ?
C17 C16 C21 120.1(2) . . ?
C21 C16 C6 118.4(2) . . ?
C16 C17 C22 121.4(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C22 119.6(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C23 121.7(3) . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 C23 120.4(3) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(2) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C24 122.1(2) . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C24 119.4(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.6(2) . . ?
C26 C25 C50 124.9(2) . . ?
C30 C25 C50 115.45(19) . . ?
C25 C26 C31 124.0(2) . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 C31 118.1(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(2) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C40 113.2(2) . . ?
C29 C30 C25 121.5(2) . . ?
C29 C30 C40 125.3(2) . . ?
C32 C31 C26 120.8(2) . . ?
C32 C31 C36 120.3(2) . . ?
C36 C31 C26 118.8(2) . . ?
C31 C32 C37 120.8(2) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C37 120.0(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C38 121.7(3) . . ?
C35 C34 C33 118.2(2) . . ?
C35 C34 C38 120.1(3) . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.1(3) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C39 121.3(2) . . ?
C35 C36 C31 118.5(2) . . ?
C35 C36 C39 120.2(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 Fe1 111.13(14) . . ?
C41 C40 Fe1 74.56(13) . . ?
C41 C40 C30 117.4(2) . . ?
C45 C40 Fe1 72.23(13) . . ?
C45 C40 C30 120.6(2) . . ?
C45 C40 C41 120.1(2) . . ?
C40 C41 Fe1 66.67(12) . . ?
C40 C41 C46 120.6(2) . . ?
C42 C41 Fe1 72.61(13) . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 C46 120.4(2) . . ?
C46 C41 Fe1 133.07(15) . . ?
Fe1 C42 H42 128.3 . . ?
C41 C42 Fe1 70.54(13) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(2) . . ?
C43 C42 Fe1 74.04(14) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 Fe1 69.19(12) . . ?
C42 C43 C48 120.2(2) . . ?
C44 C43 Fe1 70.57(13) . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 C48 120.8(2) . . ?
C48 C43 Fe1 133.60(17) . . ?
Fe1 C44 H44 133.0 . . ?
C43 C44 Fe1 74.13(13) . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 121.9(2) . . ?
C45 C44 Fe1 67.16(12) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 Fe1 68.58(13) . . ?
C40 C45 C44 118.3(2) . . ?
C40 C45 C47 121.9(2) . . ?
C44 C45 Fe1 74.85(14) . . ?
C44 C45 C47 119.7(2) . . ?
C47 C45 Fe1 126.99(16) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 Fe1 114.57(17) . . ?
O1 C49 C1 116.26(19) . . ?
C1 C49 Fe1 129.12(15) . . ?
O2 C50 Fe1 127.87(17) . . ?
O2 C50 C25 120.7(2) . . ?
C25 C50 Fe1 111.44(15) . . ?
O3 C51 Fe1 175.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C40 C41 C42 52.31(18) . . . . ?
Fe1 C40 C41 C46 -127.51(19) . . . . ?
Fe1 C40 C45 C44 -57.96(18) . . . . ?
Fe1 C40 C45 C47 121.1(2) . . . . ?
Fe1 C41 C42 C43 56.22(19) . . . . ?
Fe1 C42 C43 C44 51.88(19) . . . . ?
Fe1 C42 C43 C48 -129.2(2) . . . . ?
Fe1 C43 C44 C45 49.26(19) . . . . ?
Fe1 C44 C45 C40 54.84(17) . . . . ?
Fe1 C44 C45 C47 -124.3(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C7 C8 115.2(3) . . . . ?
C1 C2 C7 C12 -72.6(3) . . . . ?
C1 C6 C16 C17 -107.3(3) . . . . ?
C1 C6 C16 C21 80.4(3) . . . . ?
C2 C1 C6 C5 5.2(3) . . . . ?
C2 C1 C6 C16 -170.4(2) . . . . ?
C2 C1 C49 Fe1 -81.7(3) . . . . ?
C2 C1 C49 O1 100.7(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C7 C8 C9 173.8(2) . . . . ?
C2 C7 C8 C13 -3.8(4) . . . . ?
C2 C7 C12 C11 -174.8(2) . . . . ?
C2 C7 C12 C15 1.7(4) . . . . ?
C3 C2 C7 C8 -69.8(3) . . . . ?
C3 C2 C7 C12 102.4(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -3.5(4) . . . . ?
C4 C5 C6 C16 172.5(2) . . . . ?
C5 C6 C16 C17 77.0(3) . . . . ?
C5 C6 C16 C21 -95.3(3) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
C6 C1 C2 C7 171.4(2) . . . . ?
C6 C1 C49 Fe1 104.0(2) . . . . ?
C6 C1 C49 O1 -73.6(3) . . . . ?
C6 C16 C17 C18 -175.9(2) . . . . ?
C6 C16 C17 C22 2.2(3) . . . . ?
C6 C16 C21 C20 176.7(2) . . . . ?
C6 C16 C21 C24 1.0(3) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C7 C12 C11 -2.6(4) . . . . ?
C8 C7 C12 C15 173.9(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C9 C10 C14 -177.7(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C7 2.4(4) . . . . ?
C10 C11 C12 C15 -174.2(3) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C12 C7 C8 C13 -176.0(2) . . . . ?
C13 C8 C9 C10 177.4(3) . . . . ?
C14 C10 C11 C12 176.6(3) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 C21 C20 4.3(3) . . . . ?
C17 C16 C21 C24 -171.4(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C23 -179.9(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C16 -2.5(4) . . . . ?
C19 C20 C21 C24 173.3(2) . . . . ?
C21 C16 C17 C18 -3.7(3) . . . . ?
C21 C16 C17 C22 174.4(2) . . . . ?
C22 C17 C18 C19 -176.9(2) . . . . ?
C23 C19 C20 C21 -179.4(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C25 C26 C31 C32 90.9(3) . . . . ?
C25 C26 C31 C36 -92.1(3) . . . . ?
C25 C30 C40 Fe1 19.0(2) . . . . ?
C25 C30 C40 C41 -64.0(3) . . . . ?
C25 C30 C40 C45 100.3(3) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C26 C25 C30 C40 179.8(2) . . . . ?
C26 C25 C50 Fe1 160.01(19) . . . . ?
C26 C25 C50 O2 -21.0(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C26 C31 C32 C33 176.8(2) . . . . ?
C26 C31 C32 C37 -5.7(4) . . . . ?
C26 C31 C36 C35 -177.5(2) . . . . ?
C26 C31 C36 C39 3.0(3) . . . . ?
C27 C26 C31 C32 -91.8(3) . . . . ?
C27 C26 C31 C36 85.2(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C28 C29 C30 C40 -179.4(2) . . . . ?
C29 C30 C40 Fe1 -161.3(2) . . . . ?
C29 C30 C40 C41 115.7(3) . . . . ?
C29 C30 C40 C45 -80.0(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C30 C25 C26 C31 177.1(2) . . . . ?
C30 C25 C50 Fe1 -20.4(2) . . . . ?
C30 C25 C50 O2 158.6(2) . . . . ?
C30 C40 C41 Fe1 106.14(18) . . . . ?
C30 C40 C41 C42 158.5(2) . . . . ?
C30 C40 C41 C46 -21.4(3) . . . . ?
C30 C40 C45 Fe1 -104.48(19) . . . . ?
C30 C40 C45 C44 -162.4(2) . . . . ?
C30 C40 C45 C47 16.6(3) . . . . ?
C31 C26 C27 C28 -177.5(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C32 C31 C36 C39 -179.9(2) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C32 C33 C34 C38 178.8(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C35 C36 C39 179.9(3) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C36 C31 C32 C37 177.3(2) . . . . ?
C37 C32 C33 C34 -176.7(2) . . . . ?
C38 C34 C35 C36 -179.5(3) . . . . ?
C40 C41 C42 Fe1 -49.59(17) . . . . ?
C40 C41 C42 C43 6.6(3) . . . . ?
C41 C40 C45 Fe1 59.39(18) . . . . ?
C41 C40 C45 C44 1.4(3) . . . . ?
C41 C40 C45 C47 -179.5(2) . . . . ?
C41 C42 C43 Fe1 -54.61(18) . . . . ?
C41 C42 C43 C44 -2.7(3) . . . . ?
C41 C42 C43 C48 176.2(2) . . . . ?
C42 C43 C44 Fe1 -51.24(19) . . . . ?
C42 C43 C44 C45 -2.0(3) . . . . ?
C43 C44 C45 Fe1 -52.3(2) . . . . ?
C43 C44 C45 C40 2.6(3) . . . . ?
C43 C44 C45 C47 -176.5(2) . . . . ?
C45 C40 C41 Fe1 -58.24(17) . . . . ?
C45 C40 C41 C42 -5.9(3) . . . . ?
C45 C40 C41 C46 174.2(2) . . . . ?
C46 C41 C42 Fe1 130.2(2) . . . . ?
C46 C41 C42 C43 -173.5(2) . . . . ?
C48 C43 C44 Fe1 129.9(2) . . . . ?
C48 C43 C44 C45 179.1(2) . . . . ?
C49 C1 C2 C3 -177.7(2) . . . . ?
C49 C1 C2 C7 -2.9(3) . . . . ?
C49 C1 C6 C5 179.6(2) . . . . ?
C49 C1 C6 C16 3.9(3) . . . . ?
C50 C25 C26 C27 179.4(2) . . . . ?
C50 C25 C26 C31 -3.3(4) . . . . ?
C50 C25 C30 C29 -179.5(2) . . . . ?
C50 C25 C30 C40 0.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 148 electrons were 
found in a volume of 732Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C6H14] per Formula Unit 
which account for 150 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.080 -0.500 0.500 732.4 147.9 '3 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.597
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_3Mes_iHex
_database_code_depnum_ccdc_archive 'CCDC 2334294'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLO
_nottingham_internal_coll_number 19418
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '16.00, 4.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   03/04/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 06/04/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 04/08/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 04/08/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 04/08/2023
_nottingham_internal_self_validation_date 04/08/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;A solvent mask was calculated and 48 electrons were 
found in a volume of 201Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per unit cell
which account for 50 electrons 
per unit cell.,SQUEEZE
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H100 Fe2 O8, 1[C6H14]'
_chemical_formula_sum            'C106 H114 Fe2 O8'
_chemical_formula_weight         1627.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H100 Fe'
_chemical_oxdiff_usercomment     
'FENCLO #19418 MM-900 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4176(2)
_cell_length_b                   13.2980(2)
_cell_length_c                   14.4695(2)
_cell_angle_alpha                65.894(2)
_cell_angle_beta                 83.350(2)
_cell_angle_gamma                84.359(2)
_cell_volume                     2162.86(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21295
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.7890
_cell_measurement_theta_min      3.5480
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             866
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -3 3 0.0468
3 5 9 0.0384
-3 -5 -9 0.0014
6 3 -3 0.0396
-2 -7 2 0.0375
2 7 -2 0.0375
7 -3 -2 0.0389
-7 3 2 0.0389
-3 7 0 0.0297
1 3 9 0.0319

_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0809 -3.4573 2.8082 -0.0005 -0.0001 1.0000
2.9895 4.6243 8.9601 -0.5856 0.8106 -0.0001
-2.9895 -4.6243 -8.9601 0.5856 -0.8106 0.0001
6.0809 3.4573 -2.8082 0.0005 0.0001 -1.0000
-2.4494 -6.5267 2.1673 0.4674 0.3375 0.8171
2.4494 6.5267 -2.1673 -0.4674 -0.3375 -0.8171
7.0063 -3.4188 -1.7368 0.6745 0.4874 -0.5545
-7.0063 3.4188 1.7368 -0.6745 -0.4874 0.5545
-2.7616 7.0633 -0.4702 -0.7864 -0.5681 -0.2427
1.0303 2.9911 9.0069 -0.5103 0.7564 0.2999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54294
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.543
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 118.00   0.50   16.00    --   98.30 -76.00-136.00   52
  2  ω    131.00 161.00   0.50   16.00    --   98.30  76.00  -9.00   60
  3  ω     53.00  83.00   0.50   16.00    --   98.30 -76.00-136.00   60
  4  ω    -37.00  30.00   0.50    4.00    --    0.00 -76.00-136.00  134
  5  ω    -18.00  55.00   0.50    4.00    --   32.00 -44.00-120.42  146
  6  ω     11.00  49.00   0.50    4.00    --   40.00  71.00  31.21   76
  7  ω    108.00 133.00   0.50    4.00    --   44.00  72.00 121.22   50
  8  ω     68.00  94.00   0.50    4.00    --   44.00  72.00 121.22   52
  9  ω     15.00  41.00   0.50    4.00    --   44.00  72.00 121.22   52
 10  ω     19.00  44.00   0.50    4.00    --   48.00  72.00-158.21   50
 11  ω     22.00  49.00   0.50    4.00    --   48.00  72.00 138.10   54
 12  ω    109.00 135.00   0.50    4.00    --   48.00  72.00-158.21   52
 13  ω     32.00  62.00   0.50   16.00    --   56.00  75.00-159.80   60
 14  ω     28.00  55.00   0.50   16.00    --   56.00  73.00-120.81   54
 15  ω     93.00 147.00   0.50   16.00    --   64.00  74.00 158.17  108
 16  ω     33.00  79.00   0.50   16.00    --   64.00  75.00 -55.16   92
 17  ω     33.00  91.00   0.50   16.00    --   64.00  75.00  14.32  116
 18  ω     34.00  82.00   0.50   16.00    --   64.00  74.00 -22.55   96
 19  ω    128.00 153.00   0.50   16.00    --   64.00  75.00 -86.53   50
 20  ω     34.00  61.00   0.50   16.00    --   64.00  74.00 158.17   54
 21  ω    128.00 153.00   0.50   16.00    --   64.00  75.00 -55.16   50
 22  ω     33.00  66.00   0.50   16.00    --   64.00  75.00 -86.53   66
 23  ω    111.00 153.00   0.50   16.00    --   64.00  75.00-119.32   84
 24  ω     34.00  65.00   0.50   16.00    --   64.00  75.00-119.32   62
 25  ω     37.00  71.00   0.50   16.00    --   68.00  75.00  49.75   68
 26  ω     41.00  69.00   0.50   16.00    --   72.00  75.00  83.27   56
 27  ω     45.00  78.00   0.50   16.00    --   76.00  75.00-177.76   66
 28  ω     50.00  95.00   0.50   16.00    --   80.00  74.00 104.60   90
 29  ω    131.00 157.00   0.50   16.00    --   80.00  66.00  17.52   52
 30  ω     52.00  86.00   0.50   16.00    --   80.00  66.00  17.52   68
 31  ω    135.00 166.00   0.50   16.00    --   80.00  74.00-152.29   62
 32  ω    112.00 168.00   0.50   16.00    --   80.00  73.00 -71.99  112
 33  ω    141.00 167.00   0.50   16.00    --   80.00  74.00 104.60   52
 34  ω     50.00  81.00   0.50   16.00    --   80.00  73.00 -71.99   62
 35  ω     50.00 104.00   0.50   16.00    --   80.00  74.00-152.29  108
 36  ω    117.00 167.00   0.50   16.00    --   84.00  62.00-164.27  100
 37  ω     58.00 107.00   0.50   16.00    --   84.00  62.00-164.27   98
 38  ω     54.00 172.00   0.50   16.00    --   84.00  74.00 -36.42  236
 39  ω     97.00 170.00   0.50   16.00    --   84.00  66.00 167.77  146
 40  ω     57.00  87.00   0.50   16.00    --   84.00  66.00 167.77   60
 41  ω     61.00 176.00   0.50   16.00    --   88.00  63.00 -99.11  230
 42  ω     84.00 137.00   0.50   16.00    --   92.00  61.00-107.49  106
 43  ω    142.00 180.00   0.50   16.00    --   92.00  61.00-107.49   76
 44  ω     68.00 186.00   0.50   16.00    --   98.30  73.00  69.24  236
 45  ω     71.00 188.00   0.50   16.00    --   98.30  65.00   8.46  234
 46  ω     73.00 166.00   0.50   16.00    --   98.30  60.00 145.01  186
 47  ω     86.00 132.00   0.50   16.00    --   98.30 -82.00   0.00   92
 48  ω     15.00 129.00   0.50   16.00    --   98.30 -82.00 -30.00  228
 49  ω     75.00 165.00   0.50   16.00    --   98.30  61.00  30.00  180
 50  ω     43.00  81.00   0.50   16.00    --   98.30 -82.00   0.00   76
 51  ω     13.00 121.00   0.50   16.00    --   98.30 -82.00  60.00  216
 52  ω     75.00 166.00   0.50   16.00    --   98.30  61.00  60.00  182
 53  ω    139.00 188.00   0.50   16.00    --   98.30  61.00-150.00   98
 54  ω     72.00 131.00   0.50   16.00    --   98.30  61.00-150.00  118
 55  ω     81.00 152.00   0.50   16.00    --   98.30  77.00 -60.00  142
 56  ω     74.00 119.00   0.50   16.00    --   98.30  61.00 -60.00   90
 57  ω     70.00 170.00   0.50   16.00    --   98.30  70.00 117.79  200
 58  ω     28.00 125.00   0.50   16.00    --   98.30 -82.00-180.00  194
 59  ω     41.00 130.00   0.50   16.00    --   98.30 -82.00 150.00  178
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0417095000
_diffrn_orient_matrix_UB_12      -0.0969681000
_diffrn_orient_matrix_UB_13      -0.0292287000
_diffrn_orient_matrix_UB_21      0.0692521000
_diffrn_orient_matrix_UB_22      -0.0472433000
_diffrn_orient_matrix_UB_23      0.0917428000
_diffrn_orient_matrix_UB_31      -0.0954714000
_diffrn_orient_matrix_UB_32      -0.0672634000
_diffrn_orient_matrix_UB_33      0.0665517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MicroMax 007 HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7598
_reflns_number_total             8700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+0.5932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1335
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C4(H4), C31(H31), C19(H19), C29(H29), C6(H6), C44(H44), C46(H46),
 C30(H30), C35(H35), C5(H5), C10(H10), C37(H37), C12(H12)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C39(H39A,H39B,
 H39C), C50(H50A,H50B,H50C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C41(H41A,
 H41B,H41C), C49(H49A,H49B,H49C), C40(H40A,H40B,H40C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.58232(3) 0.44245(3) 0.38491(2) 0.03797(11) Uani 1 1 d . . . . .
O4 O 0.55362(11) 0.46388(11) 0.63565(11) 0.0407(3) Uani 1 1 d . . . . .
O3 O 0.62969(12) 0.40535(12) 0.51823(11) 0.0419(3) Uani 1 1 d . . . . .
O1 O 0.73734(13) 0.46111(14) 0.29606(11) 0.0489(4) Uani 1 1 d . . . . .
O2 O 0.59634(13) 0.40197(14) 0.26255(12) 0.0493(4) Uani 1 1 d . . . . .
C26 C 0.63503(16) 0.43901(14) 0.58726(14) 0.0329(4) Uani 1 1 d . . . . .
C27 C 0.74566(15) 0.45254(14) 0.61087(14) 0.0326(4) Uani 1 1 d . . . . .
C33 C 0.79432(16) 0.24575(15) 0.68121(15) 0.0353(4) Uani 1 1 d . . . . .
C28 C 0.82167(16) 0.36319(15) 0.64906(14) 0.0345(4) Uani 1 1 d . . . . .
C2 C 0.74642(17) 0.43846(16) 0.13862(14) 0.0372(4) Uani 1 1 d . . . . .
C32 C 0.77361(16) 0.56031(15) 0.58899(14) 0.0351(4) Uani 1 1 d . . . . .
C1 C 0.69219(17) 0.43222(14) 0.23863(14) 0.0347(4) Uani 1 1 d . . . . .
C17 C 0.79669(17) 0.23296(15) 0.21584(15) 0.0376(4) Uani 1 1 d . . . . .
C3 C 0.74782(18) 0.54097(16) 0.05646(15) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.78823(17) 0.34210(15) 0.12706(15) 0.0380(4) Uani 1 1 d . . . . .
C42 C 0.69223(16) 0.65508(15) 0.54892(15) 0.0357(4) Uani 1 1 d . . . . .
C22 C 0.71561(17) 0.15744(16) 0.24098(15) 0.0383(4) Uani 1 1 d . . . . .
C8 C 0.7085(2) 0.64477(16) 0.06936(15) 0.0430(5) Uani 1 1 d . . . . .
C18 C 0.88925(18) 0.20506(16) 0.27007(16) 0.0404(4) Uani 1 1 d . . . . .
C34 C 0.82085(17) 0.19155(16) 0.61629(16) 0.0398(4) Uani 1 1 d . . . . .
C47 C 0.67237(18) 0.69960(16) 0.44634(15) 0.0410(4) Uani 1 1 d . . . . .
C21 C 0.72866(18) 0.05487(16) 0.32099(16) 0.0421(5) Uani 1 1 d . . . . .
H21 H 0.673486 0.003919 0.338887 0.051 Uiso 1 1 calc R U . . .
C43 C 0.63235(17) 0.69550(15) 0.61595(15) 0.0379(4) Uani 1 1 d . . . . .
C4 C 0.7901(2) 0.54596(18) -0.03905(16) 0.0483(5) Uani 1 1 d . . . . .
H4 H 0.792521 0.615269 -0.095516 0.058 Uiso 1 1 calc R U . . .
C20 C 0.82032(19) 0.02481(16) 0.37556(17) 0.0441(5) Uani 1 1 d . . . . .
C31 C 0.87744(18) 0.57768(16) 0.60367(17) 0.0426(5) Uani 1 1 d . . . . .
H31 H 0.896592 0.650466 0.588733 0.051 Uiso 1 1 calc R U . . .
C19 C 0.89940(19) 0.10038(16) 0.34907(17) 0.0440(5) Uani 1 1 d . . . . .
H19 H 0.962441 0.080654 0.385550 0.053 Uiso 1 1 calc R U . . .
C29 C 0.92505(17) 0.38382(17) 0.66317(17) 0.0434(5) Uani 1 1 d . . . . .
H29 H 0.976864 0.323814 0.689246 0.052 Uiso 1 1 calc R U . . .
C38 C 0.7498(2) 0.18847(17) 0.78020(16) 0.0457(5) Uani 1 1 d . . . . .
C48 C 0.6543(2) 0.64895(18) 0.72647(16) 0.0463(5) Uani 1 1 d . . . . .
H48A H 0.643169 0.569646 0.757167 0.069 Uiso 1 1 calc R U . . .
H48B H 0.604631 0.685964 0.761972 0.069 Uiso 1 1 calc R U . . .
H48C H 0.729468 0.660979 0.732104 0.069 Uiso 1 1 calc R U . . .
C25 C 0.61731(19) 0.18543(18) 0.18171(17) 0.0457(5) Uani 1 1 d . . . . .
H25A H 0.638504 0.186340 0.114007 0.069 Uiso 1 1 calc R U . . .
H25B H 0.585629 0.258272 0.175120 0.069 Uiso 1 1 calc R U . . .
H25C H 0.563654 0.129947 0.217339 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8290(2) 0.35030(18) 0.03081(16) 0.0468(5) Uani 1 1 d . . . . .
H6 H 0.857658 0.285811 0.021585 0.056 Uiso 1 1 calc R U . . .
C45 C 0.52892(19) 0.82241(17) 0.47820(18) 0.0480(5) Uani 1 1 d . . . . .
C36 C 0.7557(2) 0.02158(17) 0.74922(19) 0.0507(5) Uani 1 1 d . . . . .
C44 C 0.55180(19) 0.77892(17) 0.57908(17) 0.0458(5) Uani 1 1 d . . . . .
H44 H 0.511420 0.806790 0.624298 0.055 Uiso 1 1 calc R U . . .
C46 C 0.58959(19) 0.78213(17) 0.41314(17) 0.0469(5) Uani 1 1 d . . . . .
H46 H 0.574599 0.811381 0.343814 0.056 Uiso 1 1 calc R U . . .
C30 C 0.95391(18) 0.49006(18) 0.63995(19) 0.0471(5) Uani 1 1 d . . . . .
H30 H 1.025204 0.502876 0.648743 0.056 Uiso 1 1 calc R U . . .
C35 C 0.80209(19) 0.07979(17) 0.65221(18) 0.0470(5) Uani 1 1 d . . . . .
H35 H 0.821811 0.042331 0.608639 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5992(2) 0.68218(17) 0.05981(17) 0.0509(6) Uani 1 1 d . . . . .
C5 C 0.8284(2) 0.45148(19) -0.05218(16) 0.0517(6) Uani 1 1 d . . . . .
H5 H 0.854340 0.455451 -0.117908 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9763(2) 0.28569(19) 0.24574(19) 0.0508(5) Uani 1 1 d . . . . .
H23A H 0.945442 0.350868 0.257016 0.076 Uiso 1 1 calc R U . . .
H23B H 1.004660 0.307952 0.174543 0.076 Uiso 1 1 calc R U . . .
H23C H 1.035335 0.250647 0.289850 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7811(2) 0.70388(18) 0.09104(17) 0.0502(5) Uani 1 1 d . . . . .
C39 C 0.8690(2) 0.2520(2) 0.50922(18) 0.0550(6) Uani 1 1 d . . . . .
H39A H 0.819769 0.314669 0.472941 0.082 Uiso 1 1 calc R U . . .
H39B H 0.879451 0.201839 0.474333 0.082 Uiso 1 1 calc R U . . .
H39C H 0.939210 0.278983 0.510702 0.082 Uiso 1 1 calc R U . . .
C50 C 0.7396(2) 0.6634(2) 0.37112(17) 0.0565(6) Uani 1 1 d . . . . .
H50A H 0.802280 0.709152 0.342649 0.085 Uiso 1 1 calc R U . . .
H50B H 0.695485 0.671335 0.316330 0.085 Uiso 1 1 calc R U . . .
H50C H 0.764936 0.585911 0.405286 0.085 Uiso 1 1 calc R U . . .
C24 C 0.8333(2) -0.08799(18) 0.4602(2) 0.0599(7) Uani 1 1 d . . . . .
H24A H 0.765040 -0.105595 0.503383 0.090 Uiso 1 1 calc R U . . .
H24B H 0.891297 -0.088604 0.501008 0.090 Uiso 1 1 calc R U . . .
H24C H 0.852006 -0.143067 0.431275 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6362(3) 0.83966(18) 0.09387(17) 0.0586(7) Uani 1 1 d . . . . .
C10 C 0.5654(3) 0.77957(19) 0.07246(19) 0.0594(7) Uani 1 1 d . . . . .
H10 H 0.491399 0.805279 0.066127 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7300(2) 0.07711(18) 0.81228(18) 0.0533(6) Uani 1 1 d . . . . .
H37 H 0.697993 0.038502 0.879127 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7436(3) 0.80138(19) 0.10222(18) 0.0583(7) Uani 1 1 d . . . . .
H12 H 0.793405 0.842356 0.115944 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5201(2) 0.6178(2) 0.0379(2) 0.0611(7) Uani 1 1 d . . . . .
H14A H 0.544360 0.610845 -0.026186 0.092 Uiso 1 1 calc R U . . .
H14B H 0.448129 0.656365 0.032607 0.092 Uiso 1 1 calc R U . . .
H14C H 0.516080 0.544184 0.093148 0.092 Uiso 1 1 calc R U . . .
C41 C 0.7292(3) 0.2449(2) 0.8526(2) 0.0711(8) Uani 1 1 d . . . . .
H41A H 0.796142 0.276351 0.855726 0.107 Uiso 1 1 calc R U . . .
H41B H 0.705809 0.191031 0.920403 0.107 Uiso 1 1 calc R U . . .
H41C H 0.672322 0.303871 0.828830 0.107 Uiso 1 1 calc R U . . .
C49 C 0.4394(2) 0.9112(2) 0.4407(2) 0.0712(8) Uani 1 1 d . . . . .
H49A H 0.377512 0.895311 0.492076 0.107 Uiso 1 1 calc R U . . .
H49B H 0.416579 0.912910 0.377424 0.107 Uiso 1 1 calc R U . . .
H49C H 0.466186 0.982915 0.428169 0.107 Uiso 1 1 calc R U . . .
C40 C 0.7345(3) -0.0995(2) 0.7859(2) 0.0729(8) Uani 1 1 d . . . . .
H40A H 0.697299 -0.110736 0.734998 0.109 Uiso 1 1 calc R U . . .
H40B H 0.688763 -0.122607 0.850175 0.109 Uiso 1 1 calc R U . . .
H40C H 0.803640 -0.143345 0.796219 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5973(3) 0.9435(2) 0.1097(2) 0.0759(9) Uani 1 1 d . . . . .
H15A H 0.588997 1.004936 0.043609 0.114 Uiso 1 1 calc R U . . .
H15B H 0.650587 0.960703 0.145297 0.114 Uiso 1 1 calc R U . . .
H15C H 0.527287 0.932034 0.150342 0.114 Uiso 1 1 calc R U . . .
C16 C 0.8974(2) 0.6616(3) 0.1054(3) 0.0717(8) Uani 1 1 d . . . . .
H16A H 0.899938 0.587320 0.159782 0.108 Uiso 1 1 calc R U . . .
H16B H 0.935686 0.710938 0.123768 0.108 Uiso 1 1 calc R U . . .
H16C H 0.932292 0.658968 0.042079 0.108 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 O4 1.9722(14) 2_666 ?
Fe1 O3 1.9337(14) . ?
Fe1 O1 2.1634(15) . ?
Fe1 O2 2.0355(15) . ?
Fe1 C1 2.4270(19) . ?
O4 C26 1.257(2) . ?
O3 C26 1.260(2) . ?
O1 C1 1.251(2) . ?
O2 C1 1.258(3) . ?
C26 C27 1.498(3) . ?
C27 C28 1.404(3) . ?
C27 C32 1.406(3) . ?
C33 C28 1.498(3) . ?
C33 C34 1.395(3) . ?
C33 C38 1.395(3) . ?
C28 C29 1.393(3) . ?
C2 C1 1.497(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.401(3) . ?
C32 C42 1.495(3) . ?
C32 C31 1.387(3) . ?
C17 C7 1.499(3) . ?
C17 C22 1.404(3) . ?
C17 C18 1.401(3) . ?
C3 C8 1.495(3) . ?
C3 C4 1.398(3) . ?
C7 C6 1.390(3) . ?
C42 C47 1.397(3) . ?
C42 C43 1.401(3) . ?
C22 C21 1.392(3) . ?
C22 C25 1.502(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.391(3) . ?
C18 C19 1.400(3) . ?
C18 C23 1.508(3) . ?
C34 C35 1.394(3) . ?
C34 C39 1.506(3) . ?
C47 C46 1.398(3) . ?
C47 C50 1.501(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(3) . ?
C43 C48 1.508(3) . ?
C43 C44 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C20 C19 1.383(3) . ?
C20 C24 1.508(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(3) . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C38 C37 1.397(3) . ?
C38 C41 1.506(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C45 C44 1.386(3) . ?
C45 C46 1.382(3) . ?
C45 C49 1.510(3) . ?
C36 C35 1.383(3) . ?
C36 C37 1.384(3) . ?
C36 C40 1.515(3) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C9 C10 1.398(3) . ?
C9 C14 1.502(4) . ?
C5 H5 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 C12 1.400(3) . ?
C13 C16 1.503(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 C10 1.382(4) . ?
C11 C12 1.380(4) . ?
C11 C15 1.514(3) . ?
C10 H10 0.9500 . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O4 Fe1 O1 132.14(6) 2_666 . ?
O4 Fe1 O2 101.82(6) 2_666 . ?
O4 Fe1 C1 119.36(6) 2_666 . ?
O3 Fe1 O4 111.27(6) . 2_666 ?
O3 Fe1 O1 100.36(6) . . ?
O3 Fe1 O2 145.30(7) . . ?
O3 Fe1 C1 126.75(7) . . ?
O1 Fe1 C1 30.94(6) . . ?
O2 Fe1 O1 62.07(6) . . ?
O2 Fe1 C1 31.21(6) . . ?
C26 O4 Fe1 141.68(13) . 2_666 ?
C26 O3 Fe1 145.22(13) . . ?
C1 O1 Fe1 86.25(12) . . ?
C1 O2 Fe1 91.83(12) . . ?
O4 C26 O3 124.14(18) . . ?
O4 C26 C27 118.35(17) . . ?
O3 C26 C27 117.50(17) . . ?
C28 C27 C26 122.43(16) . . ?
C28 C27 C32 120.20(18) . . ?
C32 C27 C26 117.31(16) . . ?
C34 C33 C28 120.71(18) . . ?
C34 C33 C38 120.21(18) . . ?
C38 C33 C28 118.87(17) . . ?
C27 C28 C33 122.73(17) . . ?
C29 C28 C27 118.76(17) . . ?
C29 C28 C33 118.40(17) . . ?
C3 C2 C1 118.40(17) . . ?
C3 C2 C7 121.24(18) . . ?
C7 C2 C1 120.23(17) . . ?
C27 C32 C42 120.01(17) . . ?
C31 C32 C27 119.38(17) . . ?
C31 C32 C42 120.60(17) . . ?
O1 C1 Fe1 62.81(10) . . ?
O1 C1 O2 119.53(18) . . ?
O1 C1 C2 121.96(19) . . ?
O2 C1 Fe1 56.96(10) . . ?
O2 C1 C2 118.41(17) . . ?
C2 C1 Fe1 170.87(14) . . ?
C22 C17 C7 120.40(18) . . ?
C18 C17 C7 119.08(19) . . ?
C18 C17 C22 120.44(18) . . ?
C2 C3 C8 121.47(17) . . ?
C2 C3 C4 118.68(18) . . ?
C4 C3 C8 119.82(17) . . ?
C2 C7 C17 122.04(17) . . ?
C6 C7 C2 118.38(18) . . ?
C6 C7 C17 119.45(17) . . ?
C47 C42 C32 120.26(18) . . ?
C47 C42 C43 120.23(18) . . ?
C43 C42 C32 119.44(17) . . ?
C17 C22 C25 120.89(18) . . ?
C21 C22 C17 118.80(19) . . ?
C21 C22 C25 120.3(2) . . ?
C9 C8 C3 120.2(2) . . ?
C13 C8 C3 119.6(2) . . ?
C13 C8 C9 120.2(2) . . ?
C17 C18 C23 121.34(19) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C23 120.0(2) . . ?
C33 C34 C39 120.93(18) . . ?
C35 C34 C33 118.82(19) . . ?
C35 C34 C39 120.25(19) . . ?
C42 C47 C46 118.7(2) . . ?
C42 C47 C50 121.7(2) . . ?
C46 C47 C50 119.6(2) . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C42 C43 C48 120.55(18) . . ?
C44 C43 C42 118.96(19) . . ?
C44 C43 C48 120.48(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.71(19) . . ?
C5 C4 H4 119.6 . . ?
C21 C20 C24 120.6(2) . . ?
C19 C20 C21 118.29(19) . . ?
C19 C20 C24 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 120.92(18) . . ?
C30 C31 H31 119.5 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19 119.0 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.39(19) . . ?
C30 C29 H29 119.3 . . ?
C33 C38 C37 119.1(2) . . ?
C33 C38 C41 120.08(19) . . ?
C37 C38 C41 120.8(2) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 120.97(19) . . ?
C5 C6 H6 119.5 . . ?
C44 C45 C49 120.7(2) . . ?
C46 C45 C44 118.3(2) . . ?
C46 C45 C49 121.0(2) . . ?
C35 C36 C37 117.9(2) . . ?
C35 C36 C40 121.2(2) . . ?
C37 C36 C40 120.9(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 121.9(2) . . ?
C45 C46 H46 119.0 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.3(2) . . ?
C29 C30 H30 120.3 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C8 C9 C14 120.5(2) . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 C14 121.0(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 C12 119.1(2) . . ?
C8 C13 C16 120.3(2) . . ?
C12 C13 C16 120.6(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 C15 121.3(3) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C15 120.6(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 H37 119.1 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12 119.1 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O4 C26 O3 -53.7(3) 2_666 . . . ?
Fe1 O4 C26 C27 124.79(19) 2_666 . . . ?
Fe1 O3 C26 O4 63.2(3) . . . . ?
Fe1 O3 C26 C27 -115.3(2) . . . . ?
Fe1 O1 C1 O2 -5.41(18) . . . . ?
Fe1 O1 C1 C2 171.04(16) . . . . ?
Fe1 O2 C1 O1 5.74(19) . . . . ?
Fe1 O2 C1 C2 -170.83(14) . . . . ?
O4 C26 C27 C28 118.0(2) . . . . ?
O4 C26 C27 C32 -64.8(2) . . . . ?
O3 C26 C27 C28 -63.5(2) . . . . ?
O3 C26 C27 C32 113.72(19) . . . . ?
C26 C27 C28 C33 -7.6(3) . . . . ?
C26 C27 C28 C29 176.14(18) . . . . ?
C26 C27 C32 C42 3.1(3) . . . . ?
C26 C27 C32 C31 -176.05(18) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C27 C32 C42 C47 -79.3(2) . . . . ?
C27 C32 C42 C43 97.7(2) . . . . ?
C27 C32 C31 C30 -0.2(3) . . . . ?
C33 C28 C29 C30 -176.7(2) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C33 C38 C37 C36 1.6(4) . . . . ?
C28 C27 C32 C42 -179.64(17) . . . . ?
C28 C27 C32 C31 1.2(3) . . . . ?
C28 C33 C34 C35 174.76(19) . . . . ?
C28 C33 C34 C39 -5.2(3) . . . . ?
C28 C33 C38 C37 -176.4(2) . . . . ?
C28 C33 C38 C41 0.5(3) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C2 C3 C8 C9 -89.7(3) . . . . ?
C2 C3 C8 C13 90.2(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C7 C6 C5 0.0(4) . . . . ?
C32 C27 C28 C33 175.27(17) . . . . ?
C32 C27 C28 C29 -1.0(3) . . . . ?
C32 C42 C47 C46 174.86(18) . . . . ?
C32 C42 C47 C50 -7.0(3) . . . . ?
C32 C42 C43 C48 3.8(3) . . . . ?
C32 C42 C43 C44 -175.82(18) . . . . ?
C32 C31 C30 C29 -1.0(4) . . . . ?
C1 C2 C3 C8 7.2(3) . . . . ?
C1 C2 C3 C4 -174.7(2) . . . . ?
C1 C2 C7 C17 -9.8(3) . . . . ?
C1 C2 C7 C6 174.2(2) . . . . ?
C17 C7 C6 C5 -176.1(2) . . . . ?
C17 C22 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C3 C2 C1 O1 -78.4(3) . . . . ?
C3 C2 C1 O2 98.1(2) . . . . ?
C3 C2 C7 C17 174.4(2) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C3 C8 C9 C10 180.0(2) . . . . ?
C3 C8 C9 C14 0.8(3) . . . . ?
C3 C8 C13 C12 179.53(19) . . . . ?
C3 C8 C13 C16 -2.4(3) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C7 C2 C1 O1 105.6(2) . . . . ?
C7 C2 C1 O2 -77.9(3) . . . . ?
C7 C2 C3 C8 -176.9(2) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C7 C17 C22 C21 177.05(18) . . . . ?
C7 C17 C22 C25 -1.8(3) . . . . ?
C7 C17 C18 C19 -176.27(18) . . . . ?
C7 C17 C18 C23 4.5(3) . . . . ?
C7 C6 C5 C4 2.0(4) . . . . ?
C42 C32 C31 C30 -179.4(2) . . . . ?
C42 C47 C46 C45 1.5(3) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C22 C17 C7 C2 96.8(2) . . . . ?
C22 C17 C7 C6 -87.3(3) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C22 C17 C18 C23 -178.77(19) . . . . ?
C22 C21 C20 C19 0.6(3) . . . . ?
C22 C21 C20 C24 -178.5(2) . . . . ?
C8 C3 C4 C5 179.0(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C8 C13 C12 C11 1.0(3) . . . . ?
C18 C17 C7 C2 -86.5(3) . . . . ?
C18 C17 C7 C6 89.5(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C17 C22 C25 -178.50(18) . . . . ?
C34 C33 C28 C27 98.7(2) . . . . ?
C34 C33 C28 C29 -85.1(2) . . . . ?
C34 C33 C38 C37 -1.5(3) . . . . ?
C34 C33 C38 C41 175.3(2) . . . . ?
C47 C42 C43 C48 -179.17(19) . . . . ?
C47 C42 C43 C44 1.2(3) . . . . ?
C21 C20 C19 C18 0.3(3) . . . . ?
C43 C42 C47 C46 -2.1(3) . . . . ?
C43 C42 C47 C50 176.1(2) . . . . ?
C4 C3 C8 C9 92.3(3) . . . . ?
C4 C3 C8 C13 -87.8(3) . . . . ?
C31 C32 C42 C47 99.9(2) . . . . ?
C31 C32 C42 C43 -83.2(2) . . . . ?
C38 C33 C28 C27 -86.5(3) . . . . ?
C38 C33 C28 C29 89.8(2) . . . . ?
C38 C33 C34 C35 0.0(3) . . . . ?
C38 C33 C34 C39 -179.9(2) . . . . ?
C48 C43 C44 C45 -179.2(2) . . . . ?
C25 C22 C21 C20 178.0(2) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C46 C45 C44 C43 -1.0(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C9 C8 C13 C16 177.6(2) . . . . ?
C23 C18 C19 C20 178.4(2) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
C13 C8 C9 C14 -179.1(2) . . . . ?
C39 C34 C35 C36 -178.5(2) . . . . ?
C50 C47 C46 C45 -176.7(2) . . . . ?
C24 C20 C19 C18 179.4(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C37 C36 C35 C34 -1.5(4) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C14 C9 C10 C11 179.2(2) . . . . ?
C41 C38 C37 C36 -175.2(3) . . . . ?
C49 C45 C44 C43 178.7(2) . . . . ?
C49 C45 C46 C47 -179.7(2) . . . . ?
C40 C36 C35 C34 179.0(2) . . . . ?
C40 C36 C37 C38 179.4(3) . . . . ?
C15 C11 C10 C9 -178.6(2) . . . . ?
C15 C11 C12 C13 178.0(2) . . . . ?
C16 C13 C12 C11 -177.1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 201Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per unit cell
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 200.9 48.0 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2334288'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLL
_nottingham_internal_coll_number 19363
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '13.00, 52.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   13/02/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 20/02/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 01/05/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 01/05/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 01/05/2023
_nottingham_internal_self_validation_date 01/05/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          'Refined as a 3-component twin.,Twin'
_audit_creation_date             2023-05-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 Fe O2'
_chemical_formula_sum            'C52 H50 Fe O2'
_chemical_formula_weight         762.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H50FeO2
_chemical_oxdiff_usercomment     
'FENCLL #19363 MM-885 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4522(4)
_cell_length_b                   11.8004(4)
_cell_length_c                   16.7576(7)
_cell_angle_alpha                86.655(3)
_cell_angle_beta                 89.550(3)
_cell_angle_gamma                76.007(3)
_cell_volume                     2002.09(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      73.7490
_cell_measurement_theta_min      6.4850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 1 0.0275
6 6 0 0.0432
-4 5 -1 0.0077
7 3 0 0.0388
-6 -6 0 0.0332
-1 0 11 0.0180
1 0 -11 0.0180

_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0022 -3.9992 1.0025 -0.0838 -0.1490 -0.8968
5.9975 5.9981 0.0089 -0.5349 -0.9142 0.0744
-4.0026 4.9990 -1.0021 0.0400 0.0975 1.0134
6.9989 2.9986 0.0088 -0.4490 -0.8604 -0.3795
-5.9975 -5.9981 -0.0089 0.5349 0.9142 -0.0744
-0.9986 0.0035 10.9965 -0.8046 0.6299 -0.0483
0.9986 -0.0035 -10.9965 0.8046 -0.6299 0.0483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10797
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.768
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      119.99(10)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  31.00   0.50   13.00    --    0.00 -77.00-180.00   50
  2  ω    -36.00  -9.00   0.50   13.00    --    0.00 -77.00-180.00   54
  3  ω    -33.00  28.00   0.50   13.00    --    0.00 -82.00 120.00  122
  4  ω    -21.00  77.00   0.50   13.00    --    0.00  38.00 -30.00  196
  5  ω     -8.00  19.00   0.50   13.00    --    0.00 -38.00  30.00   54
  6  ω      0.00  29.00   0.50   13.00    --    0.00 -77.00-120.00   58
  7  ω     63.00  89.00   0.50   13.00    --    0.00  38.00-120.00   52
  8  ω    -21.00  31.00   0.50   13.00    --    0.00 -77.00 -90.00  104
  9  ω    -45.00  -7.00   0.50   13.00    --    0.00 -77.00-120.00   76
 10  ω    -21.00  56.00   0.50   13.00    --    0.00  38.00  60.00  154
 11  ω    -23.00  30.00   0.50   13.00    --    0.00  38.00-120.00  106
 12  ω    -79.00 -11.00   0.50   13.00    --    0.00 -38.00  30.00  136
 13  ω     75.00 103.00   0.50   52.00    --   97.40  48.00-117.67   56
 14  ω     71.00  97.00   0.50   52.00    --   97.40  61.00  81.00   52
 15  ω     67.00  93.00   0.50   52.00    --   97.40  73.00  72.78   52
 16  ω     67.00  98.00   0.50   52.00    --   97.40  73.00 118.71   62
 17  ω     70.00 187.00   0.50   52.00    --   97.40  65.00 -48.81  234
 18  ω     72.00 185.00   0.50   52.00    --   97.40  56.00  81.74  226
 19  ω     72.00  98.00   0.50   52.00    --   97.40  55.00 153.03   52
 20  ω    162.00 187.00   0.50   52.00    --   97.40  61.00-150.00   50
 21  ω     71.00  97.00   0.50   52.00    --   97.40  61.00-150.00   52
 22  ω    107.00 185.00   0.50   52.00    --   97.40  62.00 168.05  156
 23  ω     71.00 187.00   0.50   52.00    --   97.40  61.00   0.00  232
 24  ω     42.00 131.00   0.50   52.00    --   97.40 -82.00 -30.00  178
 25  ω    138.00 164.00   0.50   52.00    --   97.40  61.00-120.00   52
 26  ω     41.00 129.00   0.50   52.00    --   97.40 -82.00  90.00  176
 27  ω     65.00 130.00   0.50   52.00    --   97.40 -82.00 150.00  130
 28  ω     71.00  97.00   0.50   52.00    --   97.40  61.00-180.00   52
 29  ω    123.00 187.00   0.50   52.00    --   97.40  61.00-180.00  128
 30  ω     71.00  98.00   0.50   52.00    --   97.40  61.00  60.00   54
 31  ω     71.00  99.00   0.50   52.00    --   97.40  61.00 120.00   56
 32  ω     48.00 130.00   0.50   52.00    --   97.40 -82.00-180.00  164
 33  ω     71.00  97.00   0.50   52.00    --   97.40  62.00 168.05   52
 34  ω     70.00 101.00   0.50   52.00    --   97.40  67.00-115.45   62
 35  ω     71.00 184.00   0.50   52.00    --   97.40  61.00 -60.00  226
 36  ω     85.00 122.00   0.50   52.00    --   97.40 -82.00   0.00   74
 37  ω     68.00  95.00   0.50   52.00    --   97.40  70.00 141.51   54
 38  ω     11.00  72.00   0.50   52.00    --   97.40 -82.00   0.00  122
 39  ω     72.00 187.00   0.50   52.00    --   97.40  61.00 -90.00  230
 40  ω     70.00  95.00   0.50   52.00    --   97.40  69.00 -89.97   50
 41  ω    116.00 180.00   0.50   52.00    --   97.40  62.00  19.18  128
 42  ω    132.00 184.00   0.50   52.00    --   97.40  45.00-150.00  104
 43  ω     75.00 114.00   0.50   52.00    --   97.40  45.00-150.00   78
 44  ω    107.00 184.00   0.50   52.00    --   97.40  68.00  98.56  154
 45  ω     74.00 108.00   0.50   52.00    --   97.40  45.00-180.00   68
 46  ω     74.00 103.00   0.50   52.00    --   97.40  45.00 120.00   58
 47  ω    134.00 159.00   0.50   52.00    --   97.40  45.00 120.00   50
 48  ω     74.00 111.00   0.50   52.00    --   97.40  45.00   0.00   74
 49  ω     69.00  95.00   0.50   52.00    --   97.40  68.00  98.56   52
 50  ω     71.00  97.00   0.50   52.00    --   97.40  61.00-120.00   52
 51  ω     71.00 115.00   0.50   52.00    --   97.40  62.00  19.18   88
 52  ω     71.00 116.00   0.50   52.00    --   97.40  61.00  30.00   90
 53  ω     71.00 174.00   0.50   52.00    --   97.40  65.00 -77.84  206
 54  ω     74.00 101.00   0.50   52.00    --   97.40  45.00  69.18   54
 55  ω     23.00 121.00   0.50   52.00    --   97.40 -82.00 -90.00  196
 56  ω     72.00  98.00   0.50   52.00    --   97.40  55.00 -24.41   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453059000
_diffrn_orient_matrix_UB_12      -0.0437555000
_diffrn_orient_matrix_UB_13      -0.0772682000
_diffrn_orient_matrix_UB_21      -0.1008736000
_diffrn_orient_matrix_UB_22      -0.0516149000
_diffrn_orient_matrix_UB_23      0.0481417000
_diffrn_orient_matrix_UB_31      -0.1041434000
_diffrn_orient_matrix_UB_32      0.1165540000
_diffrn_orient_matrix_UB_33      -0.0138834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8046
_reflns_number_total             10797
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+5.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2726
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.503(6)
 0.427(3) 0.070(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C22(H22), C13(H13), C39(H39), C31(H31), C33(H33), C5(H5), C32(H32),
 C37(H37), C11(H11), C7(H7), C6(H6), C20(H20), C46(H46)
3.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C43(H43A,H43B,
 H43C), C50(H50A,H50B,H50C), C17(H17A,H17B,H17C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C51(H51A,H51B,H51C),
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.71219(11) 0.74422(10) 0.21606(7) 0.0440(3) Uani 1 1 d . . . . .
O1 O 0.7460(5) 0.9673(5) 0.3557(3) 0.0545(13) Uani 1 1 d . . . . .
O2 O 0.7273(5) 0.5278(5) 0.3662(3) 0.0583(14) Uani 1 1 d . . . . .
C27 C 0.8499(6) 0.5979(5) 0.2549(4) 0.0371(13) Uani 1 1 d . . . . .
C8 C 0.3813(6) 1.0392(5) 0.2693(4) 0.0367(14) Uani 1 1 d . . . . .
C18 C 0.4304(6) 1.1141(5) 0.3239(4) 0.0349(13) Uani 1 1 d . . . . .
C35 C 0.9537(6) 0.7463(5) 0.1387(4) 0.0340(13) Uani 1 1 d . . . . .
C40 C 0.9439(6) 0.8373(5) 0.1915(4) 0.0342(13) Uani 1 1 d . . . . .
C48 C 0.9210(6) 0.2303(6) 0.3724(4) 0.0419(15) Uani 1 1 d . . . . .
H48 H 0.869044 0.178455 0.363448 0.050 Uiso 1 1 calc R U . . .
C34 C 1.0699(6) 0.4505(5) 0.2539(4) 0.0332(12) Uani 1 1 d . . . . .
C22 C 0.5510(6) 1.2606(5) 0.3480(4) 0.0422(15) Uani 1 1 d . . . . .
H22 H 0.602713 1.310310 0.329041 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5088(6) 1.1896(5) 0.2945(4) 0.0363(13) Uani 1 1 d . . . . .
C14 C 0.4906(6) 0.6447(5) 0.2111(4) 0.0351(13) Uani 1 1 d . . . . .
C19 C 0.3963(6) 1.1121(5) 0.4050(4) 0.0426(15) Uani 1 1 d . . . . .
C13 C 0.5541(6) 0.5419(5) 0.1753(4) 0.0358(13) Uani 1 1 d . . . . .
H13 H 0.558795 0.470650 0.203325 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4893(6) 0.7525(5) 0.1675(4) 0.0363(13) Uani 1 1 d . . . . .
C39 C 0.8875(6) 0.9516(5) 0.1620(4) 0.0355(13) Uani 1 1 d . . . . .
H39 H 0.873120 1.011734 0.196980 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5514(6) 0.7523(6) 0.0936(4) 0.0398(14) Uani 1 1 d . . . . .
C44 C 1.0324(6) 0.3750(5) 0.3218(4) 0.0352(13) Uani 1 1 d . . . . .
C38 C 0.8529(6) 0.9778(5) 0.0831(4) 0.0358(13) Uani 1 1 d . . . . .
C12 C 0.6101(6) 0.5412(5) 0.1005(4) 0.0352(13) Uani 1 1 d . . . . .
C3 C 0.4633(6) 0.9335(5) 0.2446(4) 0.0366(13) Uani 1 1 d . . . . .
C31 C 1.1568(6) 0.5859(5) 0.1345(4) 0.0397(14) Uani 1 1 d . . . . .
H31 H 1.186205 0.631256 0.094461 0.048 Uiso 1 1 calc R U . . .
C49 C 0.9524(6) 0.2986(5) 0.3072(4) 0.0384(14) Uani 1 1 d . . . . .
C33 C 1.1954(6) 0.4129(5) 0.2212(4) 0.0400(14) Uani 1 1 d . . . . .
H33 H 1.250521 0.342214 0.239768 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0318(6) 0.6257(5) 0.1662(4) 0.0360(13) Uani 1 1 d . . . . .
C5 C 0.2748(7) 0.9009(6) 0.1729(5) 0.0453(16) Uani 1 1 d . . . . .
H5 H 0.239021 0.854033 0.141215 0.054 Uiso 1 1 calc R U . . .
C1 C 0.6031(6) 0.8906(5) 0.2668(4) 0.0383(14) Uani 1 1 d . . . . .
C45 C 1.0790(6) 0.3832(6) 0.3986(4) 0.0423(15) Uani 1 1 d . . . . .
C36 C 0.9129(6) 0.7711(5) 0.0594(4) 0.0355(13) Uani 1 1 d . . . . .
C32 C 1.2377(6) 0.4805(6) 0.1613(4) 0.0399(14) Uani 1 1 d . . . . .
H32 H 1.320831 0.454782 0.139161 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9842(6) 0.5552(5) 0.2251(4) 0.0333(12) Uani 1 1 d . . . . .
C52 C 0.9020(7) 0.2907(6) 0.2259(4) 0.0429(15) Uani 1 1 d . . . . .
H52A H 0.854868 0.366983 0.205542 0.064 Uiso 1 1 calc R U . . .
H52B H 0.843800 0.238903 0.228080 0.064 Uiso 1 1 calc R U . . .
H52C H 0.974589 0.261100 0.191339 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6707(6) 0.9358(6) 0.3152(4) 0.0420(15) Uani 1 1 d . . . . .
C28 C 0.7923(6) 0.5556(6) 0.3143(4) 0.0438(15) Uani 1 1 d . . . . .
C4 C 0.4065(6) 0.8642(6) 0.1968(4) 0.0380(14) Uani 1 1 d . . . . .
C26 C 0.5440(7) 1.1941(5) 0.2084(4) 0.0410(14) Uani 1 1 d . . . . .
H26A H 0.589078 1.117346 0.193706 0.061 Uiso 1 1 calc R U . . .
H26B H 0.600439 1.246718 0.199224 0.061 Uiso 1 1 calc R U . . .
H26C H 0.465184 1.221230 0.176785 0.061 Uiso 1 1 calc R U . . .
C47 C 0.9640(7) 0.2370(6) 0.4489(4) 0.0453(16) Uani 1 1 d . . . . .
C37 C 0.8630(6) 0.8878(6) 0.0323(4) 0.0387(14) Uani 1 1 d . . . . .
H37 H 0.836232 0.905077 -0.020779 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6123(6) 0.6462(6) 0.0617(4) 0.0414(15) Uani 1 1 d . . . . .
H11 H 0.655295 0.646698 0.012924 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2507(6) 1.0737(5) 0.2433(4) 0.0433(16) Uani 1 1 d . . . . .
H7 H 0.198290 1.144470 0.258648 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6697(7) 0.4287(6) 0.0617(4) 0.0453(15) Uani 1 1 d . . . . .
H16A H 0.762159 0.422113 0.053321 0.068 Uiso 1 1 calc R U . . .
H16B H 0.627010 0.428452 0.011204 0.068 Uiso 1 1 calc R U . . .
H16C H 0.658062 0.363721 0.095760 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1971(6) 1.0056(6) 0.1954(5) 0.0481(17) Uani 1 1 d . . . . .
H6 H 0.109697 1.030059 0.178620 0.058 Uiso 1 1 calc R U . . .
C43 C 1.0001(7) 0.8157(6) 0.2747(4) 0.0428(15) Uani 1 1 d . . . . .
H43A H 0.956712 0.764544 0.305065 0.064 Uiso 1 1 calc R U . . .
H43B H 0.986659 0.888675 0.299788 0.064 Uiso 1 1 calc R U . . .
H43C H 1.092765 0.780038 0.272374 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4397(7) 1.1850(6) 0.4550(4) 0.0468(16) Uani 1 1 d . . . . .
H20 H 0.415535 1.184456 0.508536 0.056 Uiso 1 1 calc R U . . .
C50 C 1.1664(8) 0.4640(7) 0.4154(5) 0.0517(17) Uani 1 1 d . . . . .
H50A H 1.251207 0.435706 0.391707 0.078 Uiso 1 1 calc R U . . .
H50B H 1.176560 0.466433 0.472073 0.078 Uiso 1 1 calc R U . . .
H50C H 1.126891 0.541142 0.392956 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4231(7) 0.6414(6) 0.2892(4) 0.0456(16) Uani 1 1 d . . . . .
H17A H 0.329487 0.658511 0.280655 0.068 Uiso 1 1 calc R U . . .
H17B H 0.443795 0.698492 0.322153 0.068 Uiso 1 1 calc R U . . .
H17C H 0.452321 0.564930 0.315384 0.068 Uiso 1 1 calc R U . . .
C46 C 1.0451(7) 0.3143(7) 0.4613(4) 0.0499(17) Uani 1 1 d . . . . .
H46 H 1.076466 0.319161 0.512439 0.060 Uiso 1 1 calc R U . . .
C41 C 0.9262(7) 0.6766(6) 0.0014(4) 0.0471(16) Uani 1 1 d . . . . .
H41A H 1.013792 0.658979 -0.019970 0.071 Uiso 1 1 calc R U . . .
H41B H 0.863500 0.702748 -0.041344 0.071 Uiso 1 1 calc R U . . .
H41C H 0.909760 0.607540 0.028472 0.071 Uiso 1 1 calc R U . . .
C42 C 0.8033(7) 1.1036(6) 0.0513(4) 0.0440(15) Uani 1 1 d . . . . .
H42A H 0.708895 1.125748 0.054556 0.066 Uiso 1 1 calc R U . . .
H42B H 0.829581 1.111056 -0.003353 0.066 Uiso 1 1 calc R U . . .
H42C H 0.840107 1.153595 0.082708 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5180(7) 1.2587(6) 0.4276(4) 0.0457(16) Uani 1 1 d . . . . .
C24 C 0.3098(8) 1.0341(7) 0.4364(5) 0.0548(19) Uani 1 1 d . . . . .
H24A H 0.220178 1.067868 0.420251 0.082 Uiso 1 1 calc R U . . .
H24B H 0.315287 1.026559 0.493748 0.082 Uiso 1 1 calc R U . . .
H24C H 0.339114 0.958285 0.415368 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5449(7) 0.8676(7) 0.0463(5) 0.0515(18) Uani 1 1 d . . . . .
H15A H 0.454760 0.904483 0.032824 0.077 Uiso 1 1 calc R U . . .
H15B H 0.595235 0.853030 -0.001793 0.077 Uiso 1 1 calc R U . . .
H15C H 0.580551 0.917919 0.078008 0.077 Uiso 1 1 calc R U . . .
C51 C 0.9285(9) 0.1620(8) 0.5183(5) 0.066(2) Uani 1 1 d . . . . .
H51A H 1.006594 0.107003 0.538125 0.100 Uiso 1 1 calc R U . . .
H51B H 0.866496 0.120576 0.500460 0.100 Uiso 1 1 calc R U . . .
H51C H 0.889778 0.211109 0.560214 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5651(9) 1.3352(7) 0.4841(5) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.490873 1.381174 0.511211 0.089 Uiso 1 1 calc R U . . .
H25B H 0.609583 1.386178 0.454466 0.089 Uiso 1 1 calc R U . . .
H25C H 0.624760 1.286984 0.522644 0.089 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 C27 2.039(6) . ?
Fe1 C9 2.452(6) . ?
Fe1 C1 2.052(6) . ?
O1 C2 1.183(8) . ?
O2 C28 1.179(8) . ?
C27 C29 1.466(8) . ?
C27 C28 1.296(9) . ?
C8 C18 1.484(9) . ?
C8 C3 1.414(9) . ?
C8 C7 1.392(9) . ?
C18 C23 1.415(8) . ?
C18 C19 1.402(9) . ?
C35 C40 1.415(8) . ?
C35 C30 1.508(8) . ?
C35 C36 1.392(9) . ?
C40 C39 1.398(8) . ?
C40 C43 1.500(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.403(9) . ?
C48 C47 1.376(10) . ?
C34 C44 1.513(8) . ?
C34 C33 1.398(8) . ?
C34 C29 1.401(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(9) . ?
C22 C21 1.376(10) . ?
C23 C26 1.487(9) . ?
C14 C13 1.401(9) . ?
C14 C9 1.428(8) . ?
C14 C17 1.485(9) . ?
C19 C20 1.388(10) . ?
C19 C24 1.510(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(9) . ?
C9 C10 1.393(9) . ?
C9 C4 1.498(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.372(9) . ?
C10 C11 1.395(10) . ?
C10 C15 1.520(9) . ?
C44 C49 1.402(9) . ?
C44 C45 1.397(9) . ?
C38 C37 1.384(9) . ?
C38 C42 1.515(8) . ?
C12 C11 1.370(9) . ?
C12 C16 1.507(9) . ?
C3 C1 1.470(9) . ?
C3 C4 1.408(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(9) . ?
C31 C32 1.378(9) . ?
C49 C52 1.480(9) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(9) . ?
C30 C29 1.417(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(9) . ?
C5 C6 1.376(10) . ?
C1 C2 1.297(10) . ?
C45 C50 1.509(10) . ?
C45 C46 1.386(10) . ?
C36 C37 1.399(9) . ?
C36 C41 1.503(9) . ?
C32 H32 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C47 C46 1.411(10) . ?
C47 C51 1.518(10) . ?
C37 H37 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.381(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 H6 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C46 H46 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C21 C25 1.510(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Fe1 C9 126.6(2) . . ?
C27 Fe1 C1 136.0(3) . . ?
C1 Fe1 C9 78.0(2) . . ?
C29 C27 Fe1 127.9(4) . . ?
C28 C27 Fe1 103.3(4) . . ?
C28 C27 C29 128.7(6) . . ?
C3 C8 C18 121.5(6) . . ?
C7 C8 C18 118.7(6) . . ?
C7 C8 C3 119.7(6) . . ?
C23 C18 C8 120.5(6) . . ?
C19 C18 C8 119.7(5) . . ?
C19 C18 C23 119.7(6) . . ?
C40 C35 C30 117.9(6) . . ?
C36 C35 C40 120.7(6) . . ?
C36 C35 C30 120.5(5) . . ?
C35 C40 C43 122.3(6) . . ?
C39 C40 C35 117.7(6) . . ?
C39 C40 C43 119.8(6) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.7(6) . . ?
C33 C34 C44 117.3(5) . . ?
C33 C34 C29 120.7(6) . . ?
C29 C34 C44 122.0(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C18 C23 C26 120.4(6) . . ?
C22 C23 C18 118.7(6) . . ?
C22 C23 C26 121.0(5) . . ?
C13 C14 C9 116.8(6) . . ?
C13 C14 C17 121.5(6) . . ?
C9 C14 C17 121.6(6) . . ?
C18 C19 C24 120.1(6) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 C24 120.7(6) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 C14 123.2(6) . . ?
C12 C13 H13 118.4 . . ?
C14 C9 Fe1 90.3(4) . . ?
C14 C9 C4 119.2(5) . . ?
C10 C9 Fe1 82.0(4) . . ?
C10 C9 C14 120.1(6) . . ?
C10 C9 C4 120.2(5) . . ?
C4 C9 Fe1 104.5(4) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 C40 122.0(6) . . ?
C38 C39 H39 119.0 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 C15 119.6(6) . . ?
C11 C10 C15 120.7(6) . . ?
C49 C44 C34 120.1(5) . . ?
C45 C44 C34 118.6(5) . . ?
C45 C44 C49 121.2(6) . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 C42 120.8(6) . . ?
C37 C38 C42 119.9(6) . . ?
C13 C12 C16 121.7(6) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 C16 119.9(6) . . ?
C8 C3 C1 124.1(6) . . ?
C4 C3 C8 117.8(6) . . ?
C4 C3 C1 118.1(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121.0(6) . . ?
C48 C49 C52 121.1(6) . . ?
C44 C49 C48 117.7(6) . . ?
C44 C49 C52 121.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C31 C30 C35 117.9(5) . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 C35 122.2(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.9(7) . . ?
C3 C1 Fe1 118.9(5) . . ?
C2 C1 Fe1 113.4(5) . . ?
C2 C1 C3 127.7(6) . . ?
C44 C45 C50 121.9(6) . . ?
C46 C45 C44 119.1(6) . . ?
C46 C45 C50 119.0(6) . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 C41 121.8(6) . . ?
C37 C36 C41 119.1(6) . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C29 C27 123.5(5) . . ?
C34 C29 C30 118.1(5) . . ?
C30 C29 C27 118.3(5) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C2 C1 171.6(7) . . ?
O2 C28 C27 172.2(7) . . ?
C3 C4 C9 120.1(6) . . ?
C5 C4 C9 119.1(6) . . ?
C5 C4 C3 120.7(6) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C48 C47 C46 118.0(6) . . ?
C48 C47 C51 121.5(7) . . ?
C46 C47 C51 120.5(7) . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.7(6) . . ?
C6 C7 H7 119.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 C25 120.9(6) . . ?
C20 C21 C25 120.5(7) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C27 C29 C34 -177.3(5) . . . . ?
Fe1 C27 C29 C30 5.2(9) . . . . ?
Fe1 C9 C10 C11 87.1(6) . . . . ?
Fe1 C9 C10 C15 -96.7(5) . . . . ?
Fe1 C9 C4 C3 -2.7(7) . . . . ?
Fe1 C9 C4 C5 174.2(5) . . . . ?
C8 C18 C23 C22 178.8(6) . . . . ?
C8 C18 C23 C26 -0.5(9) . . . . ?
C8 C18 C19 C20 -178.2(6) . . . . ?
C8 C18 C19 C24 0.0(9) . . . . ?
C8 C3 C1 Fe1 -173.6(5) . . . . ?
C8 C3 C1 C2 4.9(11) . . . . ?
C8 C3 C4 C9 178.8(6) . . . . ?
C8 C3 C4 C5 1.9(9) . . . . ?
C8 C7 C6 C5 0.0(11) . . . . ?
C18 C8 C3 C1 -2.8(9) . . . . ?
C18 C8 C3 C4 176.1(5) . . . . ?
C18 C8 C7 C6 -177.0(6) . . . . ?
C18 C19 C20 C21 -1.1(11) . . . . ?
C35 C40 C39 C38 -5.6(8) . . . . ?
C35 C30 C29 C27 5.2(9) . . . . ?
C35 C30 C29 C34 -172.4(6) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C40 C35 C30 C31 -104.2(7) . . . . ?
C40 C35 C30 C29 73.0(8) . . . . ?
C40 C35 C36 C37 0.7(8) . . . . ?
C40 C35 C36 C41 178.0(6) . . . . ?
C40 C39 C38 C37 5.8(9) . . . . ?
C40 C39 C38 C42 -174.5(5) . . . . ?
C48 C47 C46 C45 1.1(10) . . . . ?
C34 C44 C49 C48 179.8(5) . . . . ?
C34 C44 C49 C52 -0.6(9) . . . . ?
C34 C44 C45 C50 -0.6(9) . . . . ?
C34 C44 C45 C46 180.0(6) . . . . ?
C34 C33 C32 C31 0.8(10) . . . . ?
C23 C18 C19 C20 0.3(9) . . . . ?
C23 C18 C19 C24 178.4(6) . . . . ?
C23 C22 C21 C20 -0.6(10) . . . . ?
C23 C22 C21 C25 179.6(7) . . . . ?
C14 C13 C12 C11 4.9(10) . . . . ?
C14 C13 C12 C16 -175.9(6) . . . . ?
C14 C9 C10 C11 1.4(9) . . . . ?
C14 C9 C10 C15 177.7(6) . . . . ?
C14 C9 C4 C3 95.9(7) . . . . ?
C14 C9 C4 C5 -87.2(8) . . . . ?
C19 C18 C23 C22 0.3(9) . . . . ?
C19 C18 C23 C26 -179.0(6) . . . . ?
C19 C20 C21 C22 1.3(11) . . . . ?
C19 C20 C21 C25 -179.0(7) . . . . ?
C13 C14 C9 Fe1 -82.0(5) . . . . ?
C13 C14 C9 C10 -1.1(9) . . . . ?
C13 C14 C9 C4 171.1(6) . . . . ?
C13 C12 C11 C10 -4.6(10) . . . . ?
C9 C14 C13 C12 -2.1(9) . . . . ?
C9 C10 C11 C12 1.5(10) . . . . ?
C39 C38 C37 C36 -2.6(9) . . . . ?
C10 C9 C4 C3 -91.8(8) . . . . ?
C10 C9 C4 C5 85.1(8) . . . . ?
C44 C34 C33 C32 -177.3(6) . . . . ?
C44 C34 C29 C27 -3.0(9) . . . . ?
C44 C34 C29 C30 174.5(5) . . . . ?
C44 C45 C46 C47 -0.4(10) . . . . ?
C3 C8 C18 C23 79.3(8) . . . . ?
C3 C8 C18 C19 -102.2(7) . . . . ?
C3 C8 C7 C6 1.8(10) . . . . ?
C31 C30 C29 C27 -177.6(6) . . . . ?
C31 C30 C29 C34 4.8(9) . . . . ?
C49 C48 C47 C46 -1.3(10) . . . . ?
C49 C48 C47 C51 180.0(7) . . . . ?
C49 C44 C45 C50 179.3(6) . . . . ?
C49 C44 C45 C46 -0.1(10) . . . . ?
C33 C34 C44 C49 -100.3(7) . . . . ?
C33 C34 C44 C45 79.6(8) . . . . ?
C33 C34 C29 C27 178.0(6) . . . . ?
C33 C34 C29 C30 -4.5(9) . . . . ?
C30 C35 C40 C39 171.2(5) . . . . ?
C30 C35 C40 C43 -4.2(8) . . . . ?
C30 C35 C36 C37 -168.0(5) . . . . ?
C30 C35 C36 C41 9.4(9) . . . . ?
C30 C31 C32 C33 -0.5(10) . . . . ?
C1 C3 C4 C9 -2.3(9) . . . . ?
C1 C3 C4 C5 -179.2(6) . . . . ?
C45 C44 C49 C48 -0.1(9) . . . . ?
C45 C44 C49 C52 179.4(6) . . . . ?
C36 C35 C40 C39 2.3(8) . . . . ?
C36 C35 C40 C43 -173.2(5) . . . . ?
C36 C35 C30 C31 64.8(8) . . . . ?
C36 C35 C30 C29 -118.0(7) . . . . ?
C32 C31 C30 C35 175.0(6) . . . . ?
C32 C31 C30 C29 -2.3(10) . . . . ?
C29 C34 C44 C49 80.7(8) . . . . ?
C29 C34 C44 C45 -99.4(7) . . . . ?
C29 C34 C33 C32 1.8(10) . . . . ?
C28 C27 C29 C34 6.3(11) . . . . ?
C28 C27 C29 C30 -171.2(7) . . . . ?
C4 C9 C10 C11 -170.8(6) . . . . ?
C4 C9 C10 C15 5.5(9) . . . . ?
C4 C3 C1 Fe1 7.5(8) . . . . ?
C4 C3 C1 C2 -174.0(7) . . . . ?
C4 C5 C6 C7 -0.9(11) . . . . ?
C47 C48 C49 C44 0.9(10) . . . . ?
C47 C48 C49 C52 -178.7(6) . . . . ?
C7 C8 C18 C23 -101.8(7) . . . . ?
C7 C8 C18 C19 76.6(8) . . . . ?
C7 C8 C3 C1 178.4(6) . . . . ?
C7 C8 C3 C4 -2.7(9) . . . . ?
C16 C12 C11 C10 176.2(6) . . . . ?
C6 C5 C4 C9 -177.0(6) . . . . ?
C6 C5 C4 C3 -0.1(10) . . . . ?
C43 C40 C39 C38 170.0(5) . . . . ?
C50 C45 C46 C47 -179.8(6) . . . . ?
C17 C14 C13 C12 175.5(6) . . . . ?
C17 C14 C9 Fe1 100.4(6) . . . . ?
C17 C14 C9 C10 -178.7(6) . . . . ?
C17 C14 C9 C4 -6.4(9) . . . . ?
C41 C36 C37 C38 -178.0(6) . . . . ?
C42 C38 C37 C36 177.7(5) . . . . ?
C21 C22 C23 C18 -0.2(10) . . . . ?
C21 C22 C23 C26 179.2(6) . . . . ?
C24 C19 C20 C21 -179.2(7) . . . . ?
C15 C10 C11 C12 -174.8(6) . . . . ?
C51 C47 C46 C45 179.8(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.633
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.503(6) 22709 18730 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.427(3) 0 16524 nmt -1.0006 0.0019 0.0033 -0.0034 -1.0010 0.0206 0.0172
-0.1234 1.0011
3 0.070(5) 0 3717 nmt 1.0106 -0.0527 -0.0343 0.0747 0.9802 0.0242 0.1128
-0.0804 1.0002

_twin_special_details            
;
Component 2 rotated by -179.8205° 
 around [0.00 0.01 1.00] (reciprocal) or [0.01 -0.06 1.00] (direct)
Component 3 rotated by 5.6559° 
 around [-0.40 -0.57 0.72] (reciprocal) or [-0.50 -0.70 0.51] (direct)
;
####################################################################### 
# 
# 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_3Mes_H2O_4
_database_code_depnum_ccdc_archive 'CCDC 2334296'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLT
_nottingham_internal_coll_number 19496
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '15.00, 50.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   25/07/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 01/08/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 02/08/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 04/08/2023
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 04/08/2023
_nottingham_internal_self_validation_date 04/08/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Structure contains a partial occupancy H2O (oxygen atom O7) which 
bridges two bound H2O molecules (O atom O5, H atoms H5a, H5b and 
O atom O6, H atoms H6a, H6b). The corresponding H atoms for the bound
waters were located in the electron differecne map and added using 
AFIX 7. The occupancy of the bridging water was allowed to refine freely 
and settled on an occupancy of 12%. The corresponding H atoms for this
molecule were not found in the electron difference map and so were
excluded.

The cyclohexane solovent that cocrystalised were both disordered.
The occupancies were allowed to refine freely. Thermal restraints
(RIGU, SIMU) were used on all disorderd atoms. Distance restraints
(SADI) were also used.
;

# start Validation Reply Form
_vrf_PLAT420_3Mes_H2O_4          
;
PROBLEM: D-H Bond Without Acceptor O5 --H5B . Please Check
RESPONSE: The water molecule consisting of oxygen atoms O5 and 
hydrogen atoms H5A/H5B, and oxygen atoms O6 and hydrogen atoms 
H56A/H6B show hydrogen bonding interactions with a partially occupied
water molecule, O7. The H atoms on both water molecules were located 
in the electron difference map and fitted to the model using AFIX 7. 
;
# end Validation Reply Form
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H108 Fe2 O12, 4(C6 H12), 0.247(O)'
_chemical_formula_sum            'C124 H156 Fe2 O12.25'
_chemical_formula_weight         1954.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H108 O12 Fe2'
_chemical_oxdiff_usercomment     
'FENCLT #19496 MM-936 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9566(2)
_cell_length_b                   13.7268(3)
_cell_length_c                   17.6044(4)
_cell_angle_alpha                81.108(2)
_cell_angle_beta                 70.509(2)
_cell_angle_gamma                70.199(2)
_cell_volume                     2774.01(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16851
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.8290
_cell_measurement_theta_min      3.3960
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1050
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -11 0.0432
0 8 -1 0.0308
0 -8 1 0.0308
-2 -1 9 0.0268
2 1 -9 0.0268
-6 -2 -10 0.0485
8 3 8 0.0220
4 1 11 0.0253

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4592 -1.0979 -11.0921 0.0382 0.0168 -0.9991
-0.2634 8.2454 -0.6591 0.9090 0.4002 -0.1168
0.2634 -8.2454 0.6591 -0.9090 -0.4002 0.1168
-2.2572 -0.7570 9.3455 -0.2981 0.6772 0.6726
2.2572 0.7570 -9.3455 0.2981 -0.6772 -0.6726
-6.1698 -2.0117 -10.0930 -0.1047 0.2379 -0.9656
7.7462 2.5338 7.6761 0.2310 -0.5248 0.8193
4.4970 0.8654 11.0359 -0.0619 -0.0354 0.9975

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62731
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.776
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  60.00   0.50   15.00    --    0.00  42.00   9.00   72
  2  ω    -21.00  19.00   0.50   15.00    --    0.00  42.00   9.00   80
  3  ω     44.00  86.00   0.50   50.00    --   98.30 -42.00-142.00   84
  4  ω     75.00 144.00   0.50   50.00    --   98.30  42.00   9.00  138
  5  ω    -23.00  41.00   0.50   15.00    --    0.00  38.00 120.00  128
  6  ω    -89.00 -25.00   0.50   15.00    --    0.00 -57.00  90.00  128
  7  ω    -23.00  51.00   0.50   15.00    --    0.00  38.00 -60.00  148
  8  ω    -80.00 -54.00   0.50   15.00    --    0.00 -42.00-142.00   52
  9  ω    -27.00  26.00   0.50   15.00    --    0.00 -82.00  90.00  106
 10  ω     49.00  87.00   0.50   15.00    --    0.00  38.00 120.00   76
 11  ω    -23.00  79.00   0.50   15.00    --    0.00  38.00-150.00  204
 12  ω    -32.00  26.00   0.50   15.00    --    0.00 -82.00   0.00  116
 13  ω     64.00  89.00   0.50   15.00    --    0.00  42.00   9.00   50
 14  ω    -18.00  31.00   0.50   15.00    --    0.00 -82.00-150.00   98
 15  ω     -5.00  25.00   0.50   15.00    --    0.00 -57.00  90.00   60
 16  ω    -25.00  10.00   0.50   15.00    --    0.00 -42.00-142.00   70
 17  ω     72.00  98.00   0.50   50.00    --   98.30  59.00 -32.95   52
 18  ω     77.00 188.00   0.50   50.00    --   98.30  45.00 -90.00  222
 19  ω    124.00 187.00   0.50   50.00    --   98.30  68.00 130.11  126
 20  ω    107.00 143.00   0.50   50.00    --   98.30  61.00  90.00   72
 21  ω     68.00 107.00   0.50   50.00    --   98.30  73.00  -3.60   78
 22  ω     72.00  98.00   0.50   50.00    --   98.30  61.00  90.00   52
 23  ω     70.00  96.00   0.50   50.00    --   98.30  68.00 130.11   52
 24  ω    161.00 188.00   0.50   50.00    --   98.30  61.00 -90.00   54
 25  ω     72.00  97.00   0.50   50.00    --   98.30  61.00 -90.00   50
 26  ω      9.00 131.00   0.50   50.00    --   98.30 -82.00-120.00  244
 27  ω    144.00 188.00   0.50   50.00    --   98.30  45.00-180.00   88
 28  ω    136.00 176.00   0.50   50.00    --   98.30  73.00  -3.60   80
 29  ω     74.00 104.00   0.50   50.00    --   98.30  30.00-120.00   60
 30  ω     72.00  97.00   0.50   50.00    --   98.30  61.00-150.00   50
 31  ω    142.00 168.00   0.50   50.00    --   98.30  61.00-150.00   52
 32  ω     72.00  97.00   0.50   50.00    --   98.30  61.00 150.00   50
 33  ω    123.00 188.00   0.50   50.00    --   98.30  61.00 150.00  130
 34  ω     58.00 120.00   0.50   50.00    --   98.30 -82.00 -30.00  124
 35  ω      9.00  35.00   0.50   50.00    --   98.30 -82.00 -30.00   52
 36  ω    161.00 187.00   0.50   50.00    --   98.30  61.00 -60.00   52
 37  ω    156.00 184.00   0.50   50.00    --   98.30  70.00-143.71   56
 38  ω     72.00  97.00   0.50   50.00    --   98.30  61.00   0.00   50
 39  ω     72.00  97.00   0.50   50.00    --   98.30  61.00 120.00   50
 40  ω    139.00 183.00   0.50   50.00    --   98.30  45.00 -60.00   88
 41  ω     76.00 102.00   0.50   50.00    --   98.30  45.00 -60.00   52
 42  ω     75.00 125.00   0.50   50.00    --   98.30  45.00  60.00  100
 43  ω     76.00 185.00   0.50   50.00    --   98.30  45.00  90.00  218
 44  ω     70.00  95.00   0.50   50.00    --   98.30  68.00 178.88   50
 45  ω     72.00 102.00   0.50   50.00    --   98.30  61.00 -30.00   60
 46  ω     72.00 121.00   0.50   50.00    --   98.30  61.00-120.00   98
 47  ω    124.00 187.00   0.50   50.00    --   98.30  61.00-120.00  126
 48  ω     77.00 114.00   0.50   50.00    --   98.30  45.00 -30.00   74
 49  ω    144.00 188.00   0.50   50.00    --   98.30  45.00 -30.00   88
 50  ω     76.00 108.00   0.50   50.00    --   98.30  45.00-180.00   64
 51  ω    102.00 127.00   0.50   50.00    --   98.30  61.00  60.00   50
 52  ω     72.00  98.00   0.50   50.00    --   98.30  61.00 -60.00   52
 53  ω     70.00  95.00   0.50   50.00    --   98.30  66.00  21.06   50
 54  ω     43.00 132.00   0.50   50.00    --   98.30 -82.00 150.00  178
 55  ω     71.00  97.00   0.50   50.00    --   98.30  68.00-122.18   52
 56  ω     74.00 153.00   0.50   50.00    --   98.30  49.00 123.22  158
 57  ω     38.00 124.00   0.50   50.00    --   98.30 -82.00  90.00  172
 58  ω     72.00  98.00   0.50   50.00    --   98.30  61.00  60.00   52
 59  ω    161.00 187.00   0.50   50.00    --   98.30  61.00-180.00   52
 60  ω     72.00  98.00   0.50   50.00    --   98.30  61.00-180.00   52
 61  ω    159.00 184.00   0.50   50.00    --   98.30  59.00 -32.95   50
 62  ω     42.00 125.00   0.50   50.00    --   98.30 -82.00  60.00  166
 63  ω     12.00 112.00   0.50   50.00    --   98.30 -61.00-120.00  200
 64  ω     69.00 116.00   0.50   50.00    --   98.30  70.00-143.71   94
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137135000
_diffrn_orient_matrix_UB_12      0.1090999000
_diffrn_orient_matrix_UB_13      -0.0197515000
_diffrn_orient_matrix_UB_21      -0.1284079000
_diffrn_orient_matrix_UB_22      0.0480537000
_diffrn_orient_matrix_UB_23      0.0453461000
_diffrn_orient_matrix_UB_31      0.0300585000
_diffrn_orient_matrix_UB_32      -0.0069124000
_diffrn_orient_matrix_UB_33      0.0786760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MicroMax 007 HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10043
_reflns_number_total             11311
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.91a 64-bit (release 17-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     920
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+1.1155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1356
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C61-C60 \\sim C61A-C60A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C51-C55 \\sim C51A-C55A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C57-C62 \\sim C57A-C62A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C61-C57 \\sim C61A-C57A
 with sigma of 0.04
 C61-C59 \\sim C61A-C59A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C51-C56 \\sim C51A-C56A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C57A \\sim C61 \\sim H61A \\sim H61B \\sim C60 \\sim C62 \\sim H60A \\sim H60B
\\sim C59 \\sim C57 \\sim H62A \\sim H62B \\sim H58C \\sim H60D \\sim H59A
\\sim C59A \\sim C58A \\sim C60A \\sim H59C \\sim C58 \\sim H59B \\sim H57A
\\sim H57B \\sim C62A \\sim C61A \\sim H61D \\sim H57C \\sim H62D \\sim H57D
\\sim H59D \\sim H58D \\sim H60C \\sim H58A \\sim H58B \\sim H62C \\sim H61C:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C55 \\sim C51 \\sim H51A \\sim H51B \\sim C52 \\sim C56 \\sim C53 \\sim H52A
\\sim H52B \\sim H56A \\sim H56B \\sim C54 \\sim H53A \\sim H53B \\sim H55A
\\sim H55B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 C55, C51, C52, C56, C53, C51A, C52A, C56A, C53A, C54, C55A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59A, C62A, C61A, C57A, C60A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C61, C60, C62, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C60A)=
 Sof(H60C)=Sof(H60D)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C58A)=Sof(H58C)=
 Sof(H58D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=FVAR(1)
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=
 Sof(H52C)=Sof(H52D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C53A)=Sof(H53C)=
 Sof(H53D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=FVAR(2)
6.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
6.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C51(H51A,H51B), C57(H57A,H57B), C54(H54A,H54B), C58(H58A,
 H58B), C60(H60A,H60B), C53(H53A,H53B), C59(H59A,H59B), C62(H62A,H62B),
 C52(H52A,H52B), C55(H55A,H55B), C56(H56A,H56B), C62A(H62C,H62D), C61A(H61C,
 H61D), C60A(H60C,H60D), C59A(H59C,H59D), C58A(H58C,H58D), C57A(H57C,H57D),
 C54A(H54C,H54D), C51A(H51C,H51D), C52A(H52C,H52D), C56A(H56C,H56D), C53A(H53C,
 H53D), C55A(H55C,H55D)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C21(H21), C19(H19), C4(H4), C29(H29), C30(H30), C5(H5), C35(H35),
 C6(H6), C37(H37), C12(H12), C10(H10), C46(H46), C44(H44)
6.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C25(H25A,H25B,
 H25C), C41(H41A,H41B,H41C), C14(H14A,H14B,H14C), C50(H50A,H50B,H50C), C40(H40A,
 H40B,H40C), C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C),
 C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.62393(2) 0.46235(2) 0.88947(2) 0.02738(9) Uani 1 1 d . . . . .
O1 O 0.80528(12) 0.40533(12) 0.82297(8) 0.0348(3) Uani 1 1 d . . . . .
O2 O 0.67734(12) 0.38192(11) 0.77746(8) 0.0341(3) Uani 1 1 d . . . . .
O3 O 0.45445(12) 0.49547(13) 0.90568(9) 0.0413(4) Uani 1 1 d . . . . .
O4 O 0.34306(13) 0.47158(13) 1.02943(9) 0.0402(3) Uani 1 1 d . . . . .
O5 O 0.61056(17) 0.61255(13) 0.82078(11) 0.0521(4) Uani 1 1 d . . . . .
H5A H 0.539405 0.643340 0.821286 0.078 Uiso 1 1 d R U . . .
H5B H 0.648392 0.601550 0.770057 0.078 Uiso 1 1 d R U . . .
C27 C 0.28662(15) 0.45336(14) 0.91980(11) 0.0258(4) Uani 1 1 d . . . . .
O6 O 0.63586(18) 0.31992(15) 0.96372(12) 0.0610(5) Uani 1 1 d . . . . .
H6A H 0.600916 0.312439 1.015154 0.092 Uiso 1 1 d R U . . .
H6B H 0.676918 0.256941 0.948878 0.092 Uiso 1 1 d R U . . .
C1 C 0.77978(17) 0.37332(15) 0.77017(11) 0.0290(4) Uani 1 1 d . . . . .
C26 C 0.36810(15) 0.47473(14) 0.95434(11) 0.0256(4) Uani 1 1 d . . . . .
C32 C 0.23561(16) 0.52765(15) 0.86818(12) 0.0277(4) Uani 1 1 d . . . . .
C17 C 0.90229(16) 0.15042(15) 0.76895(12) 0.0293(4) Uani 1 1 d . . . . .
C28 C 0.26156(16) 0.35933(15) 0.94064(12) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.90339(17) 0.39107(15) 0.62828(12) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.87413(16) 0.32642(15) 0.69626(11) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.31956(17) 0.27837(14) 0.99333(12) 0.0292(4) Uani 1 1 d . . . . .
C18 C 0.95643(17) 0.13516(15) 0.82848(12) 0.0318(4) Uani 1 1 d . . . . .
C42 C 0.25655(17) 0.63071(15) 0.84682(13) 0.0331(4) Uani 1 1 d . . . . .
C22 C 0.82218(17) 0.09907(16) 0.77639(12) 0.0314(4) Uani 1 1 d . . . . .
C31 C 0.15797(18) 0.50722(16) 0.83878(13) 0.0342(4) Uani 1 1 d . . . . .
H31 H 0.122049 0.557545 0.804335 0.041 Uiso 1 1 calc R U . . .
C21 C 0.79829(17) 0.03266(16) 0.84365(13) 0.0335(4) Uani 1 1 d . . . . .
H21 H 0.744401 -0.002525 0.848688 0.040 Uiso 1 1 calc R U . . .
C19 C 0.92965(18) 0.06828(16) 0.89503(13) 0.0345(4) Uani 1 1 d . . . . .
H19 H 0.966202 0.057955 0.935569 0.041 Uiso 1 1 calc R U . . .
C20 C 0.85075(18) 0.01637(16) 0.90345(13) 0.0344(4) Uani 1 1 d . . . . .
C7 C 0.93191(17) 0.22023(15) 0.69607(12) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.88380(18) 0.57077(16) 0.65708(12) 0.0339(4) Uani 1 1 d . . . . .
C38 C 0.26452(18) 0.26999(16) 1.07622(13) 0.0330(4) Uani 1 1 d . . . . .
C4 C 0.99125(19) 0.34789(17) 0.55986(12) 0.0371(5) Uani 1 1 d . . . . .
H4 H 1.011796 0.391036 0.513398 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4320(2) 0.12906(16) 1.09092(14) 0.0384(5) Uani 1 1 d . . . . .
C8 C 0.84263(17) 0.50514(16) 0.62923(11) 0.0314(4) Uani 1 1 d . . . . .
C29 C 0.18497(18) 0.34080(16) 0.90897(13) 0.0348(4) Uani 1 1 d . . . . .
H29 H 0.168610 0.276727 0.921809 0.042 Uiso 1 1 calc R U . . .
C34 C 0.42993(18) 0.21222(15) 0.95869(13) 0.0323(4) Uani 1 1 d . . . . .
C30 C 0.13239(19) 0.41460(17) 0.85903(14) 0.0385(5) Uani 1 1 d . . . . .
H30 H 0.079052 0.401748 0.838766 0.046 Uiso 1 1 calc R U . . .
C5 C 1.0487(2) 0.24244(17) 0.55933(13) 0.0401(5) Uani 1 1 d . . . . .
H5 H 1.108241 0.213523 0.512466 0.048 Uiso 1 1 calc R U . . .
C35 C 0.48442(19) 0.13795(16) 1.00832(14) 0.0380(5) Uani 1 1 d . . . . .
H35 H 0.559216 0.092322 0.985043 0.046 Uiso 1 1 calc R U . . .
C9 C 0.74488(19) 0.54576(17) 0.60280(12) 0.0363(5) Uani 1 1 d . . . . .
C6 C 1.01954(18) 0.17904(17) 0.62690(13) 0.0372(5) Uani 1 1 d . . . . .
H6 H 1.059573 0.106845 0.626150 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3223(2) 0.19511(16) 1.12357(13) 0.0368(5) Uani 1 1 d . . . . .
H37 H 0.285392 0.189250 1.179865 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8260(2) 0.67692(17) 0.65740(13) 0.0378(5) Uani 1 1 d . . . . .
H12 H 0.853880 0.721794 0.675638 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4900(2) 0.22089(17) 0.86960(14) 0.0413(5) Uani 1 1 d . . . . .
H39A H 0.502057 0.288971 0.855736 0.062 Uiso 1 1 calc R U . . .
H39B H 0.442444 0.212894 0.839252 0.062 Uiso 1 1 calc R U . . .
H39C H 0.564506 0.166456 0.855866 0.062 Uiso 1 1 calc R U . . .
C47 C 0.33763(19) 0.64637(18) 0.77429(14) 0.0393(5) Uani 1 1 d . . . . .
C10 C 0.6897(2) 0.65227(18) 0.60444(13) 0.0402(5) Uani 1 1 d . . . . .
H10 H 0.623663 0.680174 0.586378 0.048 Uiso 1 1 calc R U . . .
C23 C 1.0422(2) 0.19084(18) 0.82113(15) 0.0414(5) Uani 1 1 d . . . . .
H23A H 1.101289 0.178522 0.768509 0.062 Uiso 1 1 calc R U . . .
H23B H 1.078472 0.164723 0.864072 0.062 Uiso 1 1 calc R U . . .
H23C H 1.002395 0.265381 0.826027 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7287(2) 0.71889(17) 0.63178(13) 0.0413(5) Uani 1 1 d . . . . .
C16 C 0.9891(2) 0.52680(18) 0.68497(15) 0.0418(5) Uani 1 1 d . . . . .
H16A H 0.975198 0.477041 0.730557 0.063 Uiso 1 1 calc R U . . .
H16B H 1.005888 0.583039 0.701872 0.063 Uiso 1 1 calc R U . . .
H16C H 1.054695 0.491666 0.640632 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7626(2) 0.1161(2) 0.71300(14) 0.0422(5) Uani 1 1 d . . . . .
H25A H 0.715635 0.188823 0.711128 0.063 Uiso 1 1 calc R U . . .
H25B H 0.713126 0.071538 0.726323 0.063 Uiso 1 1 calc R U . . .
H25C H 0.820295 0.098885 0.660306 0.063 Uiso 1 1 calc R U . . .
C43 C 0.18949(19) 0.71253(17) 0.89874(16) 0.0434(5) Uani 1 1 d . . . . .
C41 C 0.1464(2) 0.3423(2) 1.11462(14) 0.0461(5) Uani 1 1 d . . . . .
H41A H 0.115765 0.316680 1.169947 0.069 Uiso 1 1 calc R U . . .
H41B H 0.095223 0.345397 1.083407 0.069 Uiso 1 1 calc R U . . .
H41C H 0.151493 0.411690 1.115469 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7007(2) 0.4749(2) 0.57333(16) 0.0487(6) Uani 1 1 d . . . . .
H14A H 0.761035 0.437644 0.527470 0.073 Uiso 1 1 calc R U . . .
H14B H 0.633192 0.516107 0.556400 0.073 Uiso 1 1 calc R U . . .
H14C H 0.679196 0.425060 0.616953 0.073 Uiso 1 1 calc R U . . .
C50 C 0.4143(2) 0.5588(2) 0.72042(15) 0.0493(6) Uani 1 1 d . . . . .
H50A H 0.455880 0.586318 0.668965 0.074 Uiso 1 1 calc R U . . .
H50B H 0.367532 0.521722 0.710661 0.074 Uiso 1 1 calc R U . . .
H50C H 0.469579 0.511000 0.746421 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4948(3) 0.0509(2) 1.14384(17) 0.0541(6) Uani 1 1 d . . . . .
H40A H 0.554724 -0.005049 1.111042 0.081 Uiso 1 1 calc R U . . .
H40B H 0.440135 0.022102 1.186219 0.081 Uiso 1 1 calc R U . . .
H40C H 0.530152 0.085042 1.168556 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8240(2) -0.0572(2) 0.97501(16) 0.0488(6) Uani 1 1 d . . . . .
H24A H 0.890460 -0.119870 0.970527 0.073 Uiso 1 1 calc R U . . .
H24B H 0.757012 -0.076068 0.976123 0.073 Uiso 1 1 calc R U . . .
H24C H 0.807289 -0.023550 1.024824 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3464(2) 0.7472(2) 0.75319(18) 0.0532(7) Uani 1 1 d . . . . .
H46 H 0.401700 0.758891 0.704353 0.064 Uiso 1 1 calc R U . . .
C48 C 0.1065(2) 0.6951(2) 0.97897(17) 0.0524(6) Uani 1 1 d . . . . .
H48A H 0.055637 0.661027 0.971149 0.079 Uiso 1 1 calc R U . . .
H48B H 0.060292 0.761869 1.003278 0.079 Uiso 1 1 calc R U . . .
H48C H 0.149446 0.650985 1.014732 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6673(3) 0.83429(19) 0.63284(17) 0.0565(7) Uani 1 1 d . . . . .
H15A H 0.597044 0.848974 0.678886 0.085 Uiso 1 1 calc R U . . .
H15B H 0.647215 0.857882 0.582681 0.085 Uiso 1 1 calc R U . . .
H15C H 0.717922 0.870772 0.637644 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2769(2) 0.8294(2) 0.8015(2) 0.0616(8) Uani 1 1 d . . . . .
C44 C 0.2008(2) 0.81066(19) 0.8743(2) 0.0592(7) Uani 1 1 d . . . . .
H44 H 0.154714 0.866503 0.908636 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2848(8) 0.2667(8) 0.6293(7) 0.065(2) Uani 0.617(4) 1 d D U P A 1
H61A H 0.200730 0.281438 0.654438 0.077 Uiso 0.617(4) 1 calc R U P A 1
H61B H 0.306723 0.235419 0.576959 0.077 Uiso 0.617(4) 1 calc R U P A 1
C51 C 0.9176(10) 0.2054(8) 0.3254(5) 0.096(3) Uani 0.673(4) 1 d D U P B 1
H51A H 0.980370 0.228264 0.285235 0.115 Uiso 0.673(4) 1 calc R U P B 1
H51B H 0.880035 0.179317 0.295824 0.115 Uiso 0.673(4) 1 calc R U P B 1
C49 C 0.2794(3) 0.9392(2) 0.7724(3) 0.0893(13) Uani 1 1 d . . . . .
H49A H 0.352660 0.936530 0.730733 0.134 Uiso 1 1 calc R U . . .
H49B H 0.271545 0.977185 0.817881 0.134 Uiso 1 1 calc R U . . .
H49C H 0.215728 0.974581 0.749974 0.134 Uiso 1 1 calc R U . . .
C57 C 0.4758(5) 0.1791(6) 0.6548(4) 0.0636(14) Uani 0.617(4) 1 d D U P A 1
H57A H 0.511786 0.141964 0.603975 0.076 Uiso 0.617(4) 1 calc R U P A 1
H57B H 0.512175 0.136913 0.695392 0.076 Uiso 0.617(4) 1 calc R U P A 1
C54 C 0.7869(6) 0.1877(6) 0.4931(4) 0.0760(18) Uani 0.673(4) 1 d D U P B 1
H54A H 0.820980 0.219419 0.521575 0.091 Uiso 0.673(4) 1 calc R U P B 1
H54B H 0.723350 0.166857 0.534011 0.091 Uiso 0.673(4) 1 calc R U P B 1
C58 C 0.4972(6) 0.2836(5) 0.6405(4) 0.0753(17) Uani 0.617(4) 1 d D U P A 1
H58A H 0.469926 0.316919 0.692607 0.090 Uiso 0.617(4) 1 calc R U P A 1
H58B H 0.580907 0.273150 0.617591 0.090 Uiso 0.617(4) 1 calc R U P A 1
C60 C 0.3162(5) 0.3683(4) 0.6158(3) 0.0652(13) Uani 0.617(4) 1 d D U P A 1
H60A H 0.278076 0.415308 0.577754 0.078 Uiso 0.617(4) 1 calc R U P A 1
H60B H 0.286019 0.402642 0.667664 0.078 Uiso 0.617(4) 1 calc R U P A 1
C53 C 0.7383(4) 0.2676(4) 0.4357(3) 0.0701(13) Uani 0.673(4) 1 d D U P B 1
H53A H 0.697404 0.239164 0.410510 0.084 Uiso 0.673(4) 1 calc R U P B 1
H53B H 0.682180 0.329099 0.465358 0.084 Uiso 0.673(4) 1 calc R U P B 1
C59 C 0.4371(5) 0.3526(4) 0.5846(3) 0.0676(14) Uani 0.617(4) 1 d D U P A 1
H59A H 0.451839 0.420221 0.576953 0.081 Uiso 0.617(4) 1 calc R U P A 1
H59B H 0.467479 0.321348 0.531368 0.081 Uiso 0.617(4) 1 calc R U P A 1
C62 C 0.3482(5) 0.1914(5) 0.6841(4) 0.0729(15) Uani 0.617(4) 1 d D U P A 1
H62A H 0.314992 0.216972 0.739464 0.088 Uiso 0.617(4) 1 calc R U P A 1
H62B H 0.337223 0.122987 0.686333 0.088 Uiso 0.617(4) 1 calc R U P A 1
C52 C 0.8295(5) 0.2976(5) 0.3741(3) 0.0809(16) Uani 0.673(4) 1 d D U P B 1
H52A H 0.868824 0.327485 0.399552 0.097 Uiso 0.673(4) 1 calc R U P B 1
H52B H 0.796213 0.351738 0.337217 0.097 Uiso 0.673(4) 1 calc R U P B 1
C55 C 0.8759(7) 0.0937(6) 0.4545(6) 0.125(4) Uani 0.673(4) 1 d D U P B 1
H55A H 0.837848 0.053333 0.437154 0.150 Uiso 0.673(4) 1 calc R U P B 1
H55B H 0.910991 0.050193 0.495254 0.150 Uiso 0.673(4) 1 calc R U P B 1
C56 C 0.9700(5) 0.1146(5) 0.3829(4) 0.100(2) Uani 0.673(4) 1 d D U P B 1
H56A H 1.013542 0.050864 0.352445 0.120 Uiso 0.673(4) 1 calc R U P B 1
H56B H 1.023950 0.134347 0.401588 0.120 Uiso 0.673(4) 1 calc R U P B 1
C62A C 0.4524(9) 0.1206(9) 0.5757(9) 0.114(4) Uani 0.383(4) 1 d D U P A 2
H62C H 0.470771 0.044876 0.572816 0.137 Uiso 0.383(4) 1 calc R U P A 2
H62D H 0.485284 0.148684 0.520996 0.137 Uiso 0.383(4) 1 calc R U P A 2
C61A C 0.3261(7) 0.1686(6) 0.6017(6) 0.074(2) Uani 0.383(4) 1 d D U P A 2
H61C H 0.292916 0.130534 0.651251 0.088 Uiso 0.383(4) 1 calc R U P A 2
H61D H 0.295901 0.159528 0.559321 0.088 Uiso 0.383(4) 1 calc R U P A 2
C60A C 0.2829(14) 0.2864(12) 0.6188(11) 0.076(4) Uani 0.383(4) 1 d D U P A 2
H60C H 0.307210 0.327799 0.568729 0.091 Uiso 0.383(4) 1 calc R U P A 2
H60D H 0.197902 0.311228 0.640524 0.091 Uiso 0.383(4) 1 calc R U P A 2
C59A C 0.3344(10) 0.2950(10) 0.6771(7) 0.098(3) Uani 0.383(4) 1 d D U P A 2
H59C H 0.304605 0.256748 0.727608 0.118 Uiso 0.383(4) 1 calc R U P A 2
H59D H 0.310595 0.368859 0.689256 0.118 Uiso 0.383(4) 1 calc R U P A 2
C58A C 0.4620(11) 0.2546(13) 0.6504(10) 0.111(4) Uani 0.383(4) 1 d D U P A 2
H58C H 0.491338 0.262036 0.693768 0.133 Uiso 0.383(4) 1 calc R U P A 2
H58D H 0.492899 0.295898 0.602238 0.133 Uiso 0.383(4) 1 calc R U P A 2
C57A C 0.5046(13) 0.1398(12) 0.6301(11) 0.119(4) Uani 0.383(4) 1 d D U P A 2
H57C H 0.589184 0.118168 0.605357 0.143 Uiso 0.383(4) 1 calc R U P A 2
H57D H 0.487052 0.097069 0.680589 0.143 Uiso 0.383(4) 1 calc R U P A 2
C54A C 0.8124(11) 0.1056(9) 0.4707(6) 0.064(3) Uani 0.327(4) 1 d D . P B 2
H54C H 0.880073 0.046786 0.475791 0.077 Uiso 0.327(4) 1 calc R U P B 2
H54D H 0.744387 0.098029 0.515434 0.077 Uiso 0.327(4) 1 calc R U P B 2
C51A C 0.9077(14) 0.2275(7) 0.3298(8) 0.042(3) Uani 0.327(4) 1 d D . P B 2
H51C H 0.834273 0.280944 0.328589 0.051 Uiso 0.327(4) 1 calc R U P B 2
H51D H 0.971200 0.244146 0.285579 0.051 Uiso 0.327(4) 1 calc R U P B 2
C52A C 0.9281(10) 0.2228(9) 0.4132(5) 0.070(3) Uani 0.327(4) 1 d D . P B 2
H52C H 0.998264 0.165059 0.415144 0.084 Uiso 0.327(4) 1 calc R U P B 2
H52D H 0.939894 0.288146 0.419877 0.084 Uiso 0.327(4) 1 calc R U P B 2
C56A C 0.9038(9) 0.1186(6) 0.3212(5) 0.059(2) Uani 0.327(4) 1 d D . P B 2
H56C H 0.974697 0.064865 0.327134 0.071 Uiso 0.327(4) 1 calc R U P B 2
H56D H 0.897131 0.113716 0.267624 0.071 Uiso 0.327(4) 1 calc R U P B 2
C53A C 0.8320(11) 0.2078(11) 0.4772(7) 0.067(3) Uani 0.327(4) 1 d D . P B 2
H53C H 0.762197 0.266201 0.475632 0.080 Uiso 0.327(4) 1 calc R U P B 2
H53D H 0.845253 0.207223 0.529477 0.080 Uiso 0.327(4) 1 calc R U P B 2
C55A C 0.7934(8) 0.1030(7) 0.3912(5) 0.060(2) Uani 0.327(4) 1 d D . P B 2
H55C H 0.723166 0.159079 0.386855 0.072 Uiso 0.327(4) 1 calc R U P B 2
H55D H 0.783895 0.035762 0.386755 0.072 Uiso 0.327(4) 1 calc R U P B 2
O7 O 0.5792(13) 0.2570(12) 1.1009(8) 0.050(5) Uani 0.123(7) 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 2.1693(14) . ?
Fe1 O2 2.1980(14) . ?
Fe1 O3 2.0139(14) . ?
Fe1 O4 2.0284(15) 2_667 ?
Fe1 O5 2.2069(17) . ?
Fe1 O6 2.1667(17) . ?
Fe1 C1 2.505(2) . ?
O1 C1 1.263(2) . ?
O2 C1 1.256(2) . ?
O3 C26 1.252(2) . ?
O4 C26 1.249(2) . ?
O5 H5A 0.8720 . ?
O5 H5B 0.8717 . ?
C27 C26 1.504(2) . ?
C27 C32 1.400(3) . ?
C27 C28 1.401(3) . ?
O6 H6A 0.8745 . ?
O6 H6B 0.8741 . ?
C1 C2 1.505(3) . ?
C32 C42 1.498(3) . ?
C32 C31 1.393(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.403(3) . ?
C17 C7 1.501(3) . ?
C28 C33 1.497(3) . ?
C28 C29 1.394(3) . ?
C3 C2 1.400(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.495(3) . ?
C2 C7 1.395(3) . ?
C33 C38 1.400(3) . ?
C33 C34 1.397(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.511(3) . ?
C42 C47 1.397(3) . ?
C42 C43 1.406(3) . ?
C22 C21 1.393(3) . ?
C22 C25 1.506(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C24 1.510(3) . ?
C7 C6 1.395(3) . ?
C13 C8 1.405(3) . ?
C13 C12 1.394(3) . ?
C13 C16 1.504(3) . ?
C38 C37 1.394(3) . ?
C38 C41 1.507(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C36 C35 1.390(3) . ?
C36 C37 1.384(3) . ?
C36 C40 1.512(3) . ?
C8 C9 1.402(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C34 C35 1.396(3) . ?
C34 C39 1.507(3) . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C35 H35 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.507(3) . ?
C6 H6 0.9500 . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 C50 1.499(4) . ?
C47 C46 1.409(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 C15 1.513(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C43 C48 1.505(4) . ?
C43 C44 1.391(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.381(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C45 C44 1.380(4) . ?
C45 C49 1.523(4) . ?
C44 H44 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.544(10) . ?
C61 C62 1.522(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(10) . ?
C51 C56 1.592(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(8) . ?
C57 C62 1.515(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.495(8) . ?
C54 C55 1.482(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.482(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.427(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.443(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.503(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C61A 1.478(12) . ?
C62A C57A 1.440(14) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C60A 1.564(16) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.436(16) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C58A 1.484(14) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C57A 1.539(15) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C53A 1.534(14) . ?
C54A C55A 1.507(13) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.564(15) . ?
C51A C56A 1.545(12) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.423(12) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C55A 1.600(11) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 60.35(5) . . ?
O1 Fe1 O5 90.30(7) . . ?
O1 Fe1 C1 30.29(6) . . ?
O2 Fe1 O5 90.60(6) . . ?
O2 Fe1 C1 30.08(6) . . ?
O3 Fe1 O1 154.43(6) . . ?
O3 Fe1 O2 94.31(6) . . ?
O3 Fe1 O4 112.96(7) . 2_667 ?
O3 Fe1 O5 86.29(7) . . ?
O3 Fe1 O6 94.13(7) . . ?
O3 Fe1 C1 124.26(7) . . ?
O4 Fe1 O1 91.99(6) 2_667 . ?
O4 Fe1 O2 152.09(6) 2_667 . ?
O4 Fe1 O5 85.58(7) 2_667 . ?
O4 Fe1 O6 90.84(7) 2_667 . ?
O4 Fe1 C1 122.13(6) 2_667 . ?
O5 Fe1 C1 89.81(7) . . ?
O6 Fe1 O1 90.90(7) . . ?
O6 Fe1 O2 93.07(7) . . ?
O6 Fe1 O5 176.27(7) . . ?
O6 Fe1 C1 93.01(8) . . ?
C1 O1 Fe1 89.71(12) . . ?
C1 O2 Fe1 88.60(12) . . ?
C26 O3 Fe1 139.77(14) . . ?
C26 O4 Fe1 135.70(13) . 2_667 ?
Fe1 O5 H5A 109.6 . . ?
Fe1 O5 H5B 109.2 . . ?
H5A O5 H5B 104.4 . . ?
C32 C27 C26 119.95(16) . . ?
C32 C27 C28 120.69(17) . . ?
C28 C27 C26 119.36(16) . . ?
Fe1 O6 H6A 127.9 . . ?
Fe1 O6 H6B 127.6 . . ?
H6A O6 H6B 104.5 . . ?
O1 C1 Fe1 60.01(10) . . ?
O1 C1 C2 119.06(17) . . ?
O2 C1 Fe1 61.32(10) . . ?
O2 C1 O1 121.28(18) . . ?
O2 C1 C2 119.65(18) . . ?
C2 C1 Fe1 176.38(13) . . ?
O3 C26 C27 117.51(17) . . ?
O4 C26 O3 125.37(18) . . ?
O4 C26 C27 117.11(16) . . ?
C27 C32 C42 122.43(17) . . ?
C31 C32 C27 118.85(17) . . ?
C31 C32 C42 118.64(17) . . ?
C18 C17 C22 120.21(18) . . ?
C18 C17 C7 119.84(17) . . ?
C22 C17 C7 119.93(18) . . ?
C27 C28 C33 120.60(17) . . ?
C29 C28 C27 118.87(18) . . ?
C29 C28 C33 120.49(17) . . ?
C2 C3 C8 120.57(17) . . ?
C4 C3 C2 119.11(19) . . ?
C4 C3 C8 120.31(17) . . ?
C3 C2 C1 119.00(17) . . ?
C7 C2 C1 120.26(16) . . ?
C7 C2 C3 120.74(18) . . ?
C38 C33 C28 120.47(18) . . ?
C34 C33 C28 118.97(18) . . ?
C34 C33 C38 120.56(18) . . ?
C17 C18 C23 120.48(18) . . ?
C19 C18 C17 119.09(18) . . ?
C19 C18 C23 120.43(19) . . ?
C47 C42 C32 120.21(19) . . ?
C47 C42 C43 120.7(2) . . ?
C43 C42 C32 119.04(19) . . ?
C17 C22 C25 120.49(18) . . ?
C21 C22 C17 118.83(19) . . ?
C21 C22 C25 120.69(18) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.99(19) . . ?
C30 C31 H31 119.5 . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.01(19) . . ?
C20 C21 H21 119.0 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.61(19) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.25(18) . . ?
C21 C20 C24 120.63(19) . . ?
C19 C20 C24 121.1(2) . . ?
C2 C7 C17 121.19(17) . . ?
C2 C7 C6 118.99(18) . . ?
C6 C7 C17 119.82(18) . . ?
C8 C13 C16 120.25(19) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 C16 121.1(2) . . ?
C33 C38 C41 121.08(19) . . ?
C37 C38 C33 118.77(19) . . ?
C37 C38 C41 120.1(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C35 C36 C40 120.7(2) . . ?
C37 C36 C35 118.3(2) . . ?
C37 C36 C40 121.0(2) . . ?
C13 C8 C3 119.58(19) . . ?
C9 C8 C3 119.92(19) . . ?
C9 C8 C13 120.50(19) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.89(19) . . ?
C30 C29 H29 119.6 . . ?
C33 C34 C39 120.93(18) . . ?
C35 C34 C33 118.75(19) . . ?
C35 C34 C39 120.32(19) . . ?
C31 C30 C29 119.69(19) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.20(19) . . ?
C6 C5 H5 119.9 . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C8 C9 C14 120.3(2) . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 C14 120.9(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.1 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C47 C50 121.4(2) . . ?
C42 C47 C46 118.1(2) . . ?
C46 C47 C50 120.5(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C15 120.9(2) . . ?
C10 C11 C15 120.8(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C43 C48 121.0(2) . . ?
C44 C43 C42 118.6(2) . . ?
C44 C43 C48 120.4(2) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.8(3) . . ?
C45 C46 H46 119.1 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C46 C45 C49 120.3(3) . . ?
C44 C45 C46 118.7(2) . . ?
C44 C45 C49 120.9(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
H61A C61 H61B 108.2 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C62 C61 C60 109.4(6) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 C56 110.9(6) . . ?
C56 C51 H51A 109.5 . . ?
C56 C51 H51B 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C62 C57 H57A 109.4 . . ?
C62 C57 H57B 109.4 . . ?
C62 C57 C58 111.4(6) . . ?
H54A C54 H54B 107.6 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C55 C54 C53 114.3(6) . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 C57 111.4(5) . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C59 C60 C61 113.2(6) . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 C54 109.9(5) . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 C58 110.6(5) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C57 C62 C61 111.8(5) . . ?
C57 C62 H62A 109.3 . . ?
C57 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 C51 111.7(6) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
C54 C55 C56 114.7(6) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C55 C56 C51 110.6(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
H62C C62A H62D 107.9 . . ?
C61A C62A H62C 109.2 . . ?
C61A C62A H62D 109.2 . . ?
C57A C62A H62C 109.2 . . ?
C57A C62A H62D 109.2 . . ?
C57A C62A C61A 111.9(11) . . ?
C62A C61A H61C 108.4 . . ?
C62A C61A H61D 108.4 . . ?
C62A C61A C60A 115.4(10) . . ?
H61C C61A H61D 107.5 . . ?
C60A C61A H61C 108.4 . . ?
C60A C61A H61D 108.4 . . ?
C61A C60A H60C 110.6 . . ?
C61A C60A H60D 110.6 . . ?
H60C C60A H60D 108.7 . . ?
C59A C60A C61A 105.7(11) . . ?
C59A C60A H60C 110.6 . . ?
C59A C60A H60D 110.6 . . ?
C60A C59A H59C 108.8 . . ?
C60A C59A H59D 108.8 . . ?
C60A C59A C58A 113.9(11) . . ?
H59C C59A H59D 107.7 . . ?
C58A C59A H59C 108.8 . . ?
C58A C59A H59D 108.8 . . ?
C59A C58A H58C 109.4 . . ?
C59A C58A H58D 109.4 . . ?
C59A C58A C57A 111.3(12) . . ?
H58C C58A H58D 108.0 . . ?
C57A C58A H58C 109.4 . . ?
C57A C58A H58D 109.4 . . ?
C62A C57A C58A 112.5(11) . . ?
C62A C57A H57C 109.1 . . ?
C62A C57A H57D 109.1 . . ?
C58A C57A H57C 109.1 . . ?
C58A C57A H57D 109.1 . . ?
H57C C57A H57D 107.8 . . ?
H54C C54A H54D 108.1 . . ?
C53A C54A H54C 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C55A C54A H54C 109.5 . . ?
C55A C54A H54D 109.5 . . ?
C55A C54A C53A 110.9(9) . . ?
H51C C51A H51D 108.8 . . ?
C52A C51A H51C 110.6 . . ?
C52A C51A H51D 110.6 . . ?
C56A C51A H51C 110.6 . . ?
C56A C51A H51D 110.6 . . ?
C56A C51A C52A 105.5(7) . . ?
C51A C52A H52C 109.6 . . ?
C51A C52A H52D 109.6 . . ?
H52C C52A H52D 108.1 . . ?
C53A C52A C51A 110.5(10) . . ?
C53A C52A H52C 109.6 . . ?
C53A C52A H52D 109.6 . . ?
C51A C56A H56C 110.4 . . ?
C51A C56A H56D 110.4 . . ?
C51A C56A C55A 106.6(8) . . ?
H56C C56A H56D 108.6 . . ?
C55A C56A H56C 110.4 . . ?
C55A C56A H56D 110.4 . . ?
C54A C53A H53C 109.3 . . ?
C54A C53A H53D 109.3 . . ?
C52A C53A C54A 111.4(10) . . ?
C52A C53A H53C 109.3 . . ?
C52A C53A H53D 109.3 . . ?
H53C C53A H53D 108.0 . . ?
C54A C55A C56A 107.5(7) . . ?
C54A C55A H55C 110.2 . . ?
C54A C55A H55D 110.2 . . ?
C56A C55A H55C 110.2 . . ?
C56A C55A H55D 110.2 . . ?
H55C C55A H55D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 O2 -2.50(19) . . . . ?
Fe1 O1 C1 C2 175.98(15) . . . . ?
Fe1 O2 C1 O1 2.47(18) . . . . ?
Fe1 O2 C1 C2 -176.01(15) . . . . ?
Fe1 O3 C26 O4 43.1(3) . . . . ?
Fe1 O3 C26 C27 -137.90(18) . . . . ?
Fe1 O4 C26 O3 25.6(3) 2_667 . . . ?
Fe1 O4 C26 C27 -153.42(15) 2_667 . . . ?
O1 C1 C2 C3 -89.7(2) . . . . ?
O1 C1 C2 C7 89.8(2) . . . . ?
O2 C1 C2 C3 88.8(2) . . . . ?
O2 C1 C2 C7 -91.7(2) . . . . ?
C27 C32 C42 C47 98.2(2) . . . . ?
C27 C32 C42 C43 -85.0(2) . . . . ?
C27 C32 C31 C30 -0.9(3) . . . . ?
C27 C28 C33 C38 97.5(2) . . . . ?
C27 C28 C33 C34 -81.7(2) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C1 C2 C7 C17 -0.2(3) . . . . ?
C1 C2 C7 C6 -179.55(19) . . . . ?
C26 C27 C32 C42 -1.5(3) . . . . ?
C26 C27 C32 C31 -178.22(18) . . . . ?
C26 C27 C28 C33 -3.1(3) . . . . ?
C26 C27 C28 C29 179.31(18) . . . . ?
C32 C27 C26 O3 -57.1(2) . . . . ?
C32 C27 C26 O4 122.0(2) . . . . ?
C32 C27 C28 C33 177.68(17) . . . . ?
C32 C27 C28 C29 0.1(3) . . . . ?
C32 C42 C47 C50 -6.6(3) . . . . ?
C32 C42 C47 C46 174.0(2) . . . . ?
C32 C42 C43 C48 6.5(3) . . . . ?
C32 C42 C43 C44 -173.1(2) . . . . ?
C32 C31 C30 C29 -0.3(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C22 C21 C20 0.4(3) . . . . ?
C17 C7 C6 C5 -179.5(2) . . . . ?
C28 C27 C26 O3 123.6(2) . . . . ?
C28 C27 C26 O4 -57.3(2) . . . . ?
C28 C27 C32 C42 177.66(18) . . . . ?
C28 C27 C32 C31 1.0(3) . . . . ?
C28 C33 C38 C37 -178.60(18) . . . . ?
C28 C33 C38 C41 -0.4(3) . . . . ?
C28 C33 C34 C35 178.95(18) . . . . ?
C28 C33 C34 C39 -0.6(3) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C3 C2 C7 C17 179.22(18) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C8 C9 C10 179.88(17) . . . . ?
C3 C8 C9 C14 -0.1(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C8 C13 87.9(2) . . . . ?
C2 C3 C8 C9 -91.7(2) . . . . ?
C2 C7 C6 C5 -0.1(3) . . . . ?
C33 C28 C29 C30 -178.9(2) . . . . ?
C33 C38 C37 C36 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
C18 C17 C22 C25 179.3(2) . . . . ?
C18 C17 C7 C2 -88.0(2) . . . . ?
C18 C17 C7 C6 91.3(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C18 C19 C20 C24 178.9(2) . . . . ?
C42 C32 C31 C30 -177.7(2) . . . . ?
C42 C47 C46 C45 -0.7(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
C22 C17 C18 C23 -179.56(19) . . . . ?
C22 C17 C7 C2 93.3(2) . . . . ?
C22 C17 C7 C6 -87.4(3) . . . . ?
C22 C21 C20 C19 -0.2(3) . . . . ?
C22 C21 C20 C24 -179.2(2) . . . . ?
C31 C32 C42 C47 -85.1(2) . . . . ?
C31 C32 C42 C43 91.7(3) . . . . ?
C7 C17 C18 C19 -178.66(18) . . . . ?
C7 C17 C18 C23 1.7(3) . . . . ?
C7 C17 C22 C21 178.41(18) . . . . ?
C7 C17 C22 C25 -2.0(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C8 C9 C14 -179.71(19) . . . . ?
C13 C12 C11 C10 -0.7(3) . . . . ?
C13 C12 C11 C15 179.9(2) . . . . ?
C38 C33 C34 C35 -0.3(3) . . . . ?
C38 C33 C34 C39 -179.80(19) . . . . ?
C4 C3 C2 C1 179.63(19) . . . . ?
C4 C3 C2 C7 0.2(3) . . . . ?
C4 C3 C8 C13 -91.2(2) . . . . ?
C4 C3 C8 C9 89.2(2) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C8 C3 C2 C1 0.5(3) . . . . ?
C8 C3 C2 C7 -178.93(19) . . . . ?
C8 C3 C4 C5 179.1(2) . . . . ?
C8 C13 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C29 C28 C33 C38 -84.9(2) . . . . ?
C29 C28 C33 C34 95.8(2) . . . . ?
C34 C33 C38 C37 0.6(3) . . . . ?
C34 C33 C38 C41 178.8(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C11 C15 179.9(2) . . . . ?
C37 C36 C35 C34 1.0(3) . . . . ?
C12 C13 C8 C3 179.93(17) . . . . ?
C12 C13 C8 C9 -0.4(3) . . . . ?
C39 C34 C35 C36 179.0(2) . . . . ?
C47 C42 C43 C48 -176.7(2) . . . . ?
C47 C42 C43 C44 3.7(3) . . . . ?
C47 C46 C45 C44 3.1(4) . . . . ?
C47 C46 C45 C49 -173.1(3) . . . . ?
C23 C18 C19 C20 179.8(2) . . . . ?
C16 C13 C8 C3 0.7(3) . . . . ?
C16 C13 C8 C9 -179.69(19) . . . . ?
C16 C13 C12 C11 179.93(19) . . . . ?
C25 C22 C21 C20 -179.3(2) . . . . ?
C43 C42 C47 C50 176.6(2) . . . . ?
C43 C42 C47 C46 -2.8(3) . . . . ?
C41 C38 C37 C36 -178.3(2) . . . . ?
C14 C9 C10 C11 179.7(2) . . . . ?
C50 C47 C46 C45 179.9(2) . . . . ?
C40 C36 C35 C34 -177.5(2) . . . . ?
C40 C36 C37 C38 177.8(2) . . . . ?
C46 C45 C44 C43 -2.2(4) . . . . ?
C48 C43 C44 C45 179.3(3) . . . . ?
C61 C60 C59 C58 -59.4(8) . . . . ?
C49 C45 C44 C43 174.0(3) . . . . ?
C57 C58 C59 C60 58.5(7) . . . . ?
C54 C53 C52 C51 60.4(8) . . . . ?
C54 C55 C56 C51 -44.6(11) . . . . ?
C58 C57 C62 C61 51.9(8) . . . . ?
C60 C61 C62 C57 -50.7(9) . . . . ?
C53 C54 C55 C56 50.2(12) . . . . ?
C62 C61 C60 C59 55.6(9) . . . . ?
C62 C57 C58 C59 -54.9(8) . . . . ?
C52 C51 C56 C55 47.3(9) . . . . ?
C55 C54 C53 C52 -56.9(9) . . . . ?
C56 C51 C52 C53 -56.8(9) . . . . ?
C62A C61A C60A C59A -55.1(16) . . . . ?
C61A C62A C57A C58A -48.2(18) . . . . ?
C61A C60A C59A C58A 57.5(17) . . . . ?
C60A C59A C58A C57A -58.2(18) . . . . ?
C59A C58A C57A C62A 50.9(19) . . . . ?
C57A C62A C61A C60A 52.1(16) . . . . ?
C51A C52A C53A C54A 60.8(14) . . . . ?
C51A C56A C55A C54A -63.1(10) . . . . ?
C52A C51A C56A C55A 64.4(12) . . . . ?
C56A C51A C52A C53A -65.3(13) . . . . ?
C53A C54A C55A C56A 57.6(12) . . . . ?
C55A C54A C53A C52A -58.2(14) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.817

####################################################################### 
# 
# 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_11_12
_database_code_depnum_ccdc_archive 'CCDC 2334289'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FENCLP
_nottingham_internal_coll_number 19435
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '42.00, 9.00'
_nottingham_internal_coll_frame_width 0.50
_nottingham_internal_coll_user   pczntc
_nottingham_internal_coll_date   24/04/2023
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 27/04/2023
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 27/04/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 03/08/2023
_nottingham_internal_refinement_user pczntc/pczspa
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 03/08/2023
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date ?
_refine_special_details          
;Diffraction from the air sensitive crystal was weak at high angle with I/sig dropping below a value of 3 above a resolution of 0.9 %A. Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed to be caused by unmodelled disorder likely involving scrambling of the mixture of ligands already present in the two complexes. Attempts to model the disorder were unsuccessful. The presence of twinning was not indicated by PLATON TwinRotMat. To aid refinement of the weak data with underlying unmodelled suspected disorder, rigid bond and similarity restraints were applied to the anisotropic displacement parameters of all atoms in the structure (RIGU, SIMU). The anisotropic displacement parameters of carboxylate moiety C128 were restrained to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A). The atoms of carboxylate moiety C128 and the connected phenyl carbond atom were restrained to be planar (FLAT). The oxygen-oxygen distances of all carboxylate moieties in the structure were restrained to be similar (SADI).
A solvent mask was calculated and 76 electrons were found in a volume of 382Å³ in 1 void per unit cell. This is consistent with the presence of 0.75[C6H14] per Asymmetric Unit which account for 75 electrons per unit cell.,SQUEEZE
;
_vrf_PLAT082_11_12               
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE:
 Diffraction from the air sensitive crystal was weak at high angle with I/sig
 dropping below a value of 3 above a resolution of 0.9 %A.
;
_vrf_PLAT084_11_12               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.32 Report
RESPONSE:
 Diffraction from the air sensitive crystal was weak at high angle with I/sig
 dropping below a value of 3 above a resolution of 0.9 %A.
;
_vrf_PLAT234_11_12               
;
PROBLEM: Large Hirshfeld Difference O9       --C128     .       0.16 Ang.  
RESPONSE:
 Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and
 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed
 to be caused by unmodelled disorder likely involving scrambling of the mixture
 of ligands already present in the two complexes. Attempts to model the disorder
 were unsuccessful. The presence of twinning was not indicated by PLATON
 TwinRotMat.

 To aid refinement of the weak data with underlying unmodelled suspected
 disorder, rigid bond and similarity restraints were applied to the anisotropic
 displacement parameters of all atoms in the structure (RIGU, SIMU). The
 anisotropic displacement parameters of carboxylate moiety C128 were restrained
 to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate
 moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A).
 The atoms of carboxylate moiety C128 and the connected phenyl carbond atom
 were restrained to be planar (FLAT). The oxygen-oxygen distances of all
 carboxylate moieties in the structure were restrained to be similar (SADI). 
;
_vrf_PLAT241_11_12               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE:
 Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and
 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed
 to be caused by unmodelled disorder likely involving scrambling of the mixture
 of ligands already present in the two complexes. Attempts to model the disorder
 were unsuccessful. The presence of twinning was not indicated by PLATON
 TwinRotMat.

 To aid refinement of the weak data with underlying unmodelled suspected
 disorder, rigid bond and similarity restraints were applied to the anisotropic
 displacement parameters of all atoms in the structure (RIGU, SIMU). The
 anisotropic displacement parameters of carboxylate moiety C128 were restrained
 to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate
 moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A).
 The atoms of carboxylate moiety C128 and the connected phenyl carbond atom
 were restrained to be planar (FLAT). The oxygen-oxygen distances of all
 carboxylate moieties in the structure were restrained to be similar (SADI). 
;
_vrf_PLAT250_11_12               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note  
RESPONSE:
 Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and
 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed
 to be caused by unmodelled disorder likely involving scrambling of the mixture
 of ligands already present in the two complexes. Attempts to model the disorder
 were unsuccessful. The presence of twinning was not indicated by PLATON
 TwinRotMat.

 To aid refinement of the weak data with underlying unmodelled suspected
 disorder, rigid bond and similarity restraints were applied to the anisotropic
 displacement parameters of all atoms in the structure (RIGU, SIMU). The
 anisotropic displacement parameters of carboxylate moiety C128 were restrained
 to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate
 moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A).
 The atoms of carboxylate moiety C128 and the connected phenyl carbond atom
 were restrained to be planar (FLAT). The oxygen-oxygen distances of all
 carboxylate moieties in the structure were restrained to be similar (SADI). 
;
_vrf_PLAT260_11_12               
;
PROBLEM: Large Average Ueq of Residue Including       Fe3      0.109 Check 
RESPONSE:
 Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and
 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed
 to be caused by unmodelled disorder likely involving scrambling of the mixture
 of ligands already present in the two complexes. Attempts to model the disorder
 were unsuccessful. The presence of twinning was not indicated by PLATON
 TwinRotMat.

 To aid refinement of the weak data with underlying unmodelled suspected
 disorder, rigid bond and similarity restraints were applied to the anisotropic
 displacement parameters of all atoms in the structure (RIGU, SIMU). The
 anisotropic displacement parameters of carboxylate moiety C128 were restrained
 to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate
 moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A).
 The atoms of carboxylate moiety C128 and the connected phenyl carbond atom
 were restrained to be planar (FLAT). The oxygen-oxygen distances of all
 carboxylate moieties in the structure were restrained to be similar (SADI). 
;
_vrf_PLAT971_11_12               
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From Fe1             1.70 eA-3  
RESPONSE:
 Residual electron density peaks of 1.53 and 1.18 e%A-3 are observed 0.99 and
 2.04 %A away from iron atoms Fe1 and Fe3 respectively. These peak are assumed
 to be caused by unmodelled disorder likely involving scrambling of the mixture
 of ligands already present in the two complexes. Attempts to model the disorder
 were unsuccessful. The presence of twinning was not indicated by PLATON
 TwinRotMat.

 To aid refinement of the weak data with underlying unmodelled suspected
 disorder, rigid bond and similarity restraints were applied to the anisotropic
 displacement parameters of all atoms in the structure (RIGU, SIMU). The
 anisotropic displacement parameters of carboxylate moiety C128 were restrained
 to be more isotropic (ISOR). The phenyl-carboxylate C-C bond of carboxylate
 moiety C128 was restrained to have a distance of 1.5 %A (DIFX, esd 0.02 %A).
 The atoms of carboxylate moiety C128 and the connected phenyl carbond atom
 were restrained to be planar (FLAT). The oxygen-oxygen distances of all
 carboxylate moieties in the structure were restrained to be similar (SADI). 
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C101 H100 Fe2 O7, C51 H50 Fe O3, 0.75[C6H14]'
_chemical_formula_sum            'C156.50 H160.50 Fe3 O10'
_chemical_formula_weight         2368.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 Fe O4'
_chemical_oxdiff_usercomment     
'FENCLP #19435 MM-903 NTC/DLK fomblin oil on micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2353(3)
_cell_length_b                   13.8441(5)
_cell_length_c                   36.1863(7)
_cell_angle_alpha                79.731(2)
_cell_angle_beta                 83.226(2)
_cell_angle_gamma                72.453(3)
_cell_volume                     6206.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24699
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.5490
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2515
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -4 17 0.0660
8 2 -7 0.0956
-7 -6 -13 0.0616
-8 -4 1 0.0625
-7 -1 13 0.0655
0 -9 -6 0.0360
-3 3 -18 0.0735
2 8 16 0.0596
-2 -5 -21 0.0739
5 6 18 0.0679

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.7140 -3.8557 16.7708 0.0022 0.8998 0.4363
7.8547 2.4794 -6.8065 -0.9984 0.0027 -0.0568
-6.9226 -5.7957 -13.3045 0.6141 -0.0014 -0.7892
-8.3585 -3.7648 1.2210 0.9795 -0.0026 -0.2014
-6.5759 -0.7427 12.8253 0.9340 -0.0026 0.3574
-0.0979 -8.5468 -6.0561 0.0025 0.8000 -0.6000
-2.8374 3.1627 -18.0777 -0.0020 -0.8575 -0.5145
1.5488 7.5699 15.7025 -0.0016 -0.4229 0.9062
-2.1458 -5.0412 -21.4715 -0.0485 0.0004 -0.9988
5.3328 5.8432 17.6194 -0.3716 0.0008 0.9284

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            116054
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 134.00   0.50   42.00    --  102.00  48.00 -53.00   52
  2  ω    146.00 175.00   0.50   42.00    --  102.00  48.00 -53.00   58
  3  ω     44.00  88.00   0.50   42.00    --  102.00 -48.00 157.00   88
  4  ω     63.00  93.00   0.50   42.00    --  102.00  48.00 -53.00   60
  5  ω      7.00  99.00   0.50    9.00    --   45.50  72.00 -42.38  184
  6  ω     15.00  63.00   0.50    9.00    --   45.50  71.00-115.07   96
  7  ω    -31.00  82.00   0.50    9.00    --   45.50 -82.00   0.00  226
  8  ω    -35.00  77.00   0.50    9.00    --   45.50 -48.00 157.00  224
  9  ω    -43.00  81.00   0.50    9.00    --   45.50 -57.00  30.00  248
 10  ω     13.00  92.00   0.50    9.00    --   45.50  72.00-160.50  158
 11  ω     95.00 129.00   0.50    9.00    --   45.50  72.00 105.39   68
 12  ω     10.00  82.00   0.50    9.00    --   45.50  72.00 105.39  144
 13  ω      6.00  59.00   0.50    9.00    --   45.50  48.00 -53.00  106
 14  ω      8.00 134.00   0.50    9.00    --   45.50  71.00  53.27  252
 15  ω      7.00 107.00   0.50    9.00    --   45.50  71.00 170.20  200
 16  ω      7.00 134.00   0.50    9.00    --   45.50  72.00 -12.11  254
 17  ω     66.00  92.00   0.50   42.00    --  102.00  62.00  45.57   52
 18  ω    111.00 190.00   0.50   42.00    --  102.00  71.00  90.67  158
 19  ω    104.00 157.00   0.50   42.00    --  102.00  74.00 178.96  106
 20  ω     63.00 106.00   0.50   42.00    --  102.00  71.00  90.67   86
 21  ω     65.00 185.00   0.50   42.00    --  102.00  61.00   0.00  240
 22  ω     62.00  87.00   0.50   42.00    --  102.00  74.00 178.96   50
 23  ω     65.00  96.00   0.50   42.00    --  102.00  61.00-120.00   62
 24  ω     64.00 160.00   0.50   42.00    --  102.00  68.00 -30.44  192
 25  ω     66.00 133.00   0.50   42.00    --  102.00  62.00  69.83  134
 26  ω     98.00 190.00   0.50   42.00    --  102.00  69.00  75.51  184
 27  ω     64.00 160.00   0.50   42.00    --  102.00  66.00 -92.41  192
 28  ω    163.00 191.00   0.50   42.00    --  102.00  66.00 -92.41   56
 29  ω     65.00 168.00   0.50   42.00    --  102.00  61.00 150.00  206
 30  ω     64.00  91.00   0.50   42.00    --  102.00  68.00 106.62   54
 31  ω     98.00 190.00   0.50   42.00    --  102.00  68.00 106.62  184
 32  ω     63.00  89.00   0.50   42.00    --  102.00  72.00   0.31   52
 33  ω    118.00 144.00   0.50   42.00    --  102.00  72.00   0.31   52
 34  ω     63.00 191.00   0.50   42.00    --  102.00  73.00 153.11  256
 35  ω    117.00 191.00   0.50   42.00    --  102.00  61.00 -60.00  148
 36  ω     64.00  90.00   0.50   42.00    --  102.00  69.00  75.51   52
 37  ω     62.00  88.00   0.50   42.00    --  102.00  74.00 115.23   52
 38  ω    151.00 177.00   0.50   42.00    --  102.00  66.00-146.97   52
 39  ω     65.00  91.00   0.50   42.00    --  102.00  61.00 -60.00   52
 40  ω    103.00 128.00   0.50   42.00    --  102.00  66.00-146.97   50
 41  ω     64.00  91.00   0.50   42.00    --  102.00  66.00-146.97   54
 42  ω     65.00  91.00   0.50   42.00    --  102.00  61.00  30.00   52
 43  ω     64.00 191.00   0.50   42.00    --  102.00  67.00-113.07  254
 44  ω     21.00  48.00   0.50   42.00    --  102.00 -82.00-150.00   54
 45  ω     52.00 138.00   0.50   42.00    --  102.00 -82.00-150.00  172
 46  ω    163.00 191.00   0.50   42.00    --  102.00  61.00 -30.00   56
 47  ω    102.00 129.00   0.50   42.00    --  102.00  61.00  60.00   54
 48  ω    137.00 180.00   0.50   42.00    --  102.00  62.00  69.83   86
 49  ω     66.00  93.00   0.50   42.00    --  102.00  61.00  60.00   54
 50  ω     65.00 130.00   0.50   42.00    --  102.00  61.00 -30.00  130
 51  ω     16.00  43.00   0.50   42.00    --  102.00 -82.00  60.00   54
 52  ω     52.00 138.00   0.50   42.00    --  102.00 -82.00  60.00  172
 53  ω    111.00 161.00   0.50   42.00    --  102.00  61.00-150.00  100
 54  ω     15.00  41.00   0.50   42.00    --  102.00 -82.00 -90.00   52
 55  ω     68.00 143.00   0.50   42.00    --  102.00 -82.00 -90.00  150
 56  ω     66.00  94.00   0.50   42.00    --  102.00  61.00-150.00   56
 57  ω     98.00 190.00   0.50   42.00    --  102.00  62.00  45.57  184
 58  ω    166.00 191.00   0.50   42.00    --  102.00  74.00 178.96   50
 59  ω     43.00 124.00   0.50   42.00    --  102.00 -82.00   0.00  162
 60  ω     14.00 119.00   0.50   42.00    --  102.00 -82.00  90.00  210
 61  ω     18.00  47.00   0.50   42.00    --  102.00 -82.00 150.00   58
 62  ω     67.00 134.00   0.50   42.00    --  102.00 -82.00 150.00  134
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1103407000
_diffrn_orient_matrix_UB_12      -0.0101202000
_diffrn_orient_matrix_UB_13      0.0156606000
_diffrn_orient_matrix_UB_21      0.0521603000
_diffrn_orient_matrix_UB_22      -0.1085521000
_diffrn_orient_matrix_UB_23      0.0202556000
_diffrn_orient_matrix_UB_31      0.0088062000
_diffrn_orient_matrix_UB_32      0.0452983000
_diffrn_orient_matrix_UB_33      0.0350032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MicroMax 007 HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14470
_reflns_number_total             21827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1520
_refine_ls_number_reflns         21827
_refine_ls_number_restraints     2467
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1085
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1521P)²+18.6050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3229
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C129-C128
 1.5 with sigma of 0.01
 O3-O2 \\sim O4-O5 \\sim O7-O6 \\sim O10_$1-O9_$1
 with sigma of 0.02
3. Restrained planarity
 O9, C128, O10, C129
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C51(H51a,H51b,H51c), C100(H10d,H10e,H10f)
6.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C47(H47), C13(H13), C86(H86), C5(H5), C70(H70), C11(H11), C88(H88),
 C55(H55), C32(H32), C72(H72), C80(H80), C57(H57), C56(H56), C7(H7), C6(H6),
 C82(H82), C38(H38), C95(H95), C61(H61), C31(H31), C30(H30), C97(H97), C63(H63),
  C81(H81), C20(H20), C36(H36), C22(H22), C114(H114), C112(H112), C137(H137),
 C139(H139), C106(H106), C108(H108), C146(H146), C107(H107), C148(H148),
 C133(H133), C131(H131), C123(H123), C121(H121), C132(H132)
6.c Idealised Me refined as rotating group:
 C90(H90a,H90b,H90c), C17(H17a,H17b,H17c), C50(H50a,H50b,H50c), C76(H76a,H76b,
 H76c), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c), C49(H49a,H49b,H49c), C67(H67a,
 H67b,H67c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C74(H74a,H74b,H74c),
 C42(H42a,H42b,H42c), C75(H75a,H75b,H75c), C101(H10a,H10b,H10c), C40(H40a,H40b,
 H40c), C65(H65a,H65b,H65c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C99(H99a,
 H99b,H99c), C41(H41a,H41b,H41c), C117(H11a,H11b,H11c), C66(H66a,H66b,H66c),
 C142(H14a,H14b,H14c), C116(H11d,H11e,H11f), C118(H11g,H11h,H11i), C25(H25a,
 H25b,H25c), C143(H14d,H14e,H14f), C151(H15d,H15e,H15f), C152(H15g,H15h,H15i),
 C141(H14g,H14h,H14i), C126(H12a,H12b,H12c), C127(H12d,H12e,H12f), C150(H15j,
 H15k,H15l), C125(H12g,H12h,H12i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Fe2 Fe 0.58160(7) 0.55249(8) 0.14277(3) 0.0446(3) Uani 1 1 d . U . A 1
Fe1 Fe 0.68832(8) 0.73148(9) 0.17800(3) 0.0550(3) Uani 1 1 d . . . A 1
O5 O 0.4886(3) 0.6819(4) 0.11683(12) 0.0545(10) Uani 1 1 d D U . A 1
O7 O 0.7383(3) 0.4972(3) 0.13608(11) 0.0495(10) Uani 1 1 d D U . A 1
O6 O 0.7954(3) 0.6111(4) 0.15760(13) 0.0586(11) Uani 1 1 d D U . A 1
O4 O 0.5741(3) 0.7653(5) 0.14159(13) 0.0733(15) Uani 1 1 d D U . A 1
O1 O 0.6087(4) 0.6346(4) 0.21668(12) 0.0622(12) Uani 1 1 d . U . A 1
O2 O 0.7627(4) 0.8089(4) 0.20624(13) 0.0729(14) Uani 1 1 d D U . A 1
O3 O 0.7602(5) 0.8505(5) 0.14636(14) 0.0772(15) Uani 1 1 d D U . A 1
C1 C 0.5221(4) 0.5147(5) 0.19917(16) 0.0457(13) Uani 1 1 d . U . A 1
C46 C 0.9201(4) 0.9127(5) 0.02991(16) 0.0425(12) Uani 1 1 d . U . A 1
C45 C 0.9972(4) 0.8524(5) 0.05385(16) 0.0447(13) Uani 1 1 d . U . A 1
H45 H 1.054857 0.801428 0.044247 0.054 Uiso 1 1 calc R U . A 1
C9 C 0.4827(4) 0.4233(4) 0.13951(15) 0.0384(12) Uani 1 1 d . U . A 1
C73 C 0.3990(4) 0.7959(5) 0.01996(16) 0.0438(13) Uani 1 1 d . U . A 1
C3 C 0.4626(4) 0.4385(5) 0.20853(16) 0.0466(13) Uani 1 1 d . U . A 1
C53 C 0.4177(4) 0.8630(5) 0.11091(16) 0.0439(12) Uani 1 1 d . U . A 1
C47 C 0.8370(4) 0.9871(5) 0.04489(16) 0.0432(13) Uani 1 1 d . U . A 1
H47 H 0.783993 1.030193 0.028902 0.052 Uiso 1 1 calc R U . A 1
C48 C 0.8290(4) 1.0005(5) 0.08188(16) 0.0438(13) Uani 1 1 d . U . A 1
C14 C 0.5880(4) 0.3759(5) 0.12635(16) 0.0437(13) Uani 1 1 d . U . A 1
C85 C 0.9103(4) 0.3563(5) 0.06002(17) 0.0451(12) Uani 1 1 d . U . A 1
C84 C 0.9214(4) 0.4407(5) 0.07434(16) 0.0443(12) Uani 1 1 d . U . A 1
C2 C 0.5648(5) 0.5733(5) 0.20996(17) 0.0506(14) Uani 1 1 d . U . A 1
C13 C 0.6216(4) 0.4057(5) 0.08904(16) 0.0468(14) Uani 1 1 d . U . A 1
H13 H 0.692550 0.374724 0.080269 0.056 Uiso 1 1 calc R U . A 1
C10 C 0.4131(4) 0.4956(5) 0.11435(16) 0.0453(13) Uani 1 1 d . U . A 1
C77 C 0.8099(5) 0.5270(5) 0.14624(16) 0.0468(13) Uani 1 1 d . U . A 1
C12 C 0.5555(4) 0.4782(5) 0.06466(16) 0.0430(13) Uani 1 1 d . U . A 1
C52 C 0.4990(4) 0.7642(6) 0.12383(16) 0.0509(14) Uani 1 1 d . U . A 1
C87 C 0.8553(5) 0.4642(6) 0.00117(17) 0.0537(14) Uani 1 1 d . U . A 1
C89 C 0.8950(5) 0.5387(5) 0.05234(18) 0.0509(14) Uani 1 1 d . U . A 1
C43 C 0.9082(4) 0.9405(5) 0.10552(16) 0.0468(13) Uani 1 1 d . U . A 1
C44 C 0.9928(4) 0.8641(5) 0.09115(16) 0.0445(13) Uani 1 1 d . U . A 1
C58 C 0.3965(4) 0.8928(5) 0.07250(16) 0.0458(13) Uani 1 1 d . U . A 1
C68 C 0.4534(4) 0.8396(5) 0.04072(15) 0.0424(12) Uani 1 1 d . U . A 1
C54 C 0.3620(5) 0.9238(5) 0.13787(17) 0.0482(13) Uani 1 1 d . U . A 1
C33 C 0.9118(5) 0.9636(5) 0.14341(17) 0.0499(14) Uani 1 1 d . U . A 1
C4 C 0.4448(4) 0.3925(5) 0.17891(16) 0.0456(13) Uani 1 1 d . U . A 1
C86 C 0.8773(4) 0.3706(5) 0.02381(17) 0.0490(13) Uani 1 1 d . U . A 1
H86 H 0.869777 0.313503 0.014404 0.059 Uiso 1 1 calc R U . A 1
C27 C 0.7914(5) 0.8579(5) 0.17730(18) 0.0522(14) Uani 1 1 d . U . A 1
C78 C 0.9227(4) 0.4575(5) 0.14394(17) 0.0488(14) Uani 1 1 d . U . A 1
C5 C 0.3943(5) 0.3160(5) 0.18612(18) 0.0520(14) Uani 1 1 d . U . A 1
H5 H 0.385603 0.284020 0.166020 0.062 Uiso 1 1 calc R U . A 1
C83 C 0.9782(5) 0.4316(5) 0.17735(18) 0.0518(14) Uani 1 1 d . U . A 1
C71 C 0.5453(5) 0.7703(5) -0.02789(17) 0.0511(14) Uani 1 1 d . U . A 1
C51 C 0.7365(5) 1.0802(5) 0.09687(18) 0.0534(15) Uani 1 1 d . U . A 1
H51A H 0.743370 1.079297 0.123601 0.080 Uiso 1 1 calc R U . A 1
H51B H 0.735423 1.147922 0.082892 0.080 Uiso 1 1 calc R U . A 1
H51C H 0.670309 1.065288 0.093893 0.080 Uiso 1 1 calc R U . A 1
C79 C 0.9714(4) 0.4201(5) 0.11088(17) 0.0448(13) Uani 1 1 d . U . A 1
C69 C 0.5567(5) 0.8437(5) 0.02760(17) 0.0492(14) Uani 1 1 d . U . A 1
C70 C 0.5995(5) 0.8088(5) -0.00624(18) 0.0550(15) Uani 1 1 d . U . A 1
H70 H 0.669331 0.811498 -0.014954 0.066 Uiso 1 1 calc R U . A 1
C93 C 0.9277(5) 0.4665(6) 0.21286(17) 0.0543(14) Uani 1 1 d . U . A 1
C28 C 0.8578(5) 0.9294(5) 0.17764(16) 0.0502(14) Uani 1 1 d . U . A 1
C59 C 0.3861(5) 0.8967(5) 0.17837(17) 0.0500(14) Uani 1 1 d . U . A 1
C11 C 0.4498(4) 0.5209(5) 0.07777(17) 0.0458(13) Uani 1 1 d . U . A 1
H11 H 0.402227 0.568695 0.060888 0.055 Uiso 1 1 calc R U . A 1
C90 C 0.9316(5) 0.2516(5) 0.08298(18) 0.0519(15) Uani 1 1 d . U . A 1
H90A H 0.910140 0.257942 0.109503 0.078 Uiso 1 1 calc R U . A 1
H90B H 1.007551 0.215637 0.080366 0.078 Uiso 1 1 calc R U . A 1
H90C H 0.890911 0.212702 0.074064 0.078 Uiso 1 1 calc R U . A 1
C17 C 0.6608(5) 0.2940(5) 0.15224(17) 0.0542(16) Uani 1 1 d . U . A 1
H17A H 0.656539 0.317001 0.176628 0.081 Uiso 1 1 calc R U . A 1
H17B H 0.734010 0.280816 0.141133 0.081 Uiso 1 1 calc R U . A 1
H17C H 0.639372 0.230963 0.155814 0.081 Uiso 1 1 calc R U . A 1
C88 C 0.8636(5) 0.5472(6) 0.01601(18) 0.0552(14) Uani 1 1 d . U . A 1
H88 H 0.847157 0.612696 0.000816 0.066 Uiso 1 1 calc R U . A 1
C64 C 0.4603(5) 0.9374(6) 0.19051(18) 0.0556(16) Uani 1 1 d . U . A 1
C55 C 0.2826(5) 1.0136(5) 0.12665(18) 0.0543(15) Uani 1 1 d . U . A 1
H55 H 0.243218 1.054515 0.144905 0.065 Uiso 1 1 calc R U . A 1
C32 C 0.9774(6) 1.0255(6) 0.14452(18) 0.0584(16) Uani 1 1 d . U . A 1
H32 H 1.015838 1.045164 0.122016 0.070 Uiso 1 1 calc R U . A 1
C50 C 0.9275(5) 0.8978(5) -0.01056(18) 0.0538(15) Uani 1 1 d . U . A 1
H50A H 0.887087 0.961153 -0.025412 0.081 Uiso 1 1 calc R U . A 1
H50B H 0.898209 0.841911 -0.012411 0.081 Uiso 1 1 calc R U . A 1
H50C H 1.002094 0.880814 -0.020250 0.081 Uiso 1 1 calc R U . A 1
C8 C 0.4244(5) 0.4061(5) 0.24568(17) 0.0520(14) Uani 1 1 d . U . A 1
C18 C 0.4397(5) 0.4510(6) 0.27860(17) 0.0553(15) Uani 1 1 d . U . A 1
C39 C 0.8761(5) 0.8585(6) 0.27478(18) 0.0576(16) Uani 1 1 d . U . A 1
C34 C 0.8188(5) 0.9343(6) 0.24869(17) 0.0561(15) Uani 1 1 d . U . A 1
C72 C 0.4445(5) 0.7636(5) -0.01363(16) 0.0500(14) Uani 1 1 d . U . A 1
H72 H 0.406126 0.736075 -0.027517 0.060 Uiso 1 1 calc R U . A 1
C80 C 1.0769(5) 0.3570(5) 0.11135(19) 0.0543(15) Uani 1 1 d . U . A 1
H80 H 1.110749 0.330629 0.089122 0.065 Uiso 1 1 calc R U . A 1
C57 C 0.3176(5) 0.9849(5) 0.06294(18) 0.0522(14) Uani 1 1 d . U . A 1
H57 H 0.302944 1.007578 0.037245 0.063 Uiso 1 1 calc R U . A 1
C76 C 0.2902(4) 0.7855(5) 0.03441(18) 0.0526(15) Uani 1 1 d . U . A 1
H76A H 0.290531 0.758237 0.061334 0.079 Uiso 1 1 calc R U . A 1
H76B H 0.272017 0.738584 0.020726 0.079 Uiso 1 1 calc R U . A 1
H76C H 0.237420 0.852812 0.030521 0.079 Uiso 1 1 calc R U . A 1
C35 C 0.7154(5) 0.9937(6) 0.25844(19) 0.0587(16) Uani 1 1 d . U . A 1
C56 C 0.2609(5) 1.0435(6) 0.08936(18) 0.0600(17) Uani 1 1 d . U . A 1
H56 H 0.206712 1.104694 0.081967 0.072 Uiso 1 1 calc R U . A 1
C98 C 0.8653(5) 0.4114(6) 0.23642(18) 0.0559(15) Uani 1 1 d . U . A 1
C16 C 0.5965(5) 0.5125(6) 0.02586(17) 0.0563(16) Uani 1 1 d . U . A 1
H16A H 0.537428 0.558709 0.011645 0.085 Uiso 1 1 calc R U . A 1
H16B H 0.630065 0.452744 0.013140 0.085 Uiso 1 1 calc R U . A 1
H16C H 0.648811 0.548659 0.027345 0.085 Uiso 1 1 calc R U . A 1
C94 C 0.9386(5) 0.5554(6) 0.22336(19) 0.0614(16) Uani 1 1 d . U . A 1
C7 C 0.3730(5) 0.3313(6) 0.25105(18) 0.0600(16) Uani 1 1 d . U . A 1
H7 H 0.347578 0.309776 0.275875 0.072 Uiso 1 1 calc R U . A 1
C29 C 0.8703(5) 0.9630(5) 0.21083(18) 0.0546(15) Uani 1 1 d . U . A 1
C60 C 0.3405(5) 0.8291(6) 0.20309(18) 0.0577(16) Uani 1 1 d . U . A 1
C23 C 0.3626(6) 0.5340(6) 0.29079(19) 0.0615(16) Uani 1 1 d . U . A 1
C6 C 0.3566(5) 0.2858(6) 0.22202(19) 0.0627(17) Uani 1 1 d . U . A 1
H6 H 0.320048 0.234931 0.226823 0.075 Uiso 1 1 calc R U . A 1
C15 C 0.2998(5) 0.5436(6) 0.12776(19) 0.0609(18) Uani 1 1 d . U . A 1
H15A H 0.298671 0.574154 0.150302 0.091 Uiso 1 1 calc R U . A 1
H15B H 0.262287 0.490992 0.133802 0.091 Uiso 1 1 calc R U . A 1
H15C H 0.264592 0.596956 0.107909 0.091 Uiso 1 1 calc R U . A 1
C82 C 1.0831(5) 0.3691(6) 0.1765(2) 0.0609(17) Uani 1 1 d . U . A 1
H82 H 1.121161 0.351471 0.198534 0.073 Uiso 1 1 calc R U . A 1
C38 C 0.8279(6) 0.8352(6) 0.30988(19) 0.0651(18) Uani 1 1 d . U . A 1
H38 H 0.867068 0.782600 0.327768 0.078 Uiso 1 1 calc R U . A 1
C49 C 1.0807(5) 0.7969(6) 0.1154(2) 0.0656(19) Uani 1 1 d . U . A 1
H49A H 1.050662 0.779965 0.141009 0.098 Uiso 1 1 calc R U . A 1
H49B H 1.133126 0.833401 0.116250 0.098 Uiso 1 1 calc R U . A 1
H49C H 1.115151 0.733623 0.104816 0.098 Uiso 1 1 calc R U . A 1
C95 C 0.8841(6) 0.5885(6) 0.2562(2) 0.0652(18) Uani 1 1 d . U . A 1
H95 H 0.891498 0.648898 0.263139 0.078 Uiso 1 1 calc R U . A 1
C61 C 0.3700(6) 0.8032(6) 0.24020(19) 0.0666(19) Uani 1 1 d . U . A 1
H61 H 0.336043 0.761005 0.257629 0.080 Uiso 1 1 calc R U . A 1
C31 C 0.9882(6) 1.0589(6) 0.1771(2) 0.0667(18) Uani 1 1 d . U . A 1
H31 H 1.031447 1.102599 0.177037 0.080 Uiso 1 1 calc R U . A 1
C30 C 0.9334(6) 1.0263(6) 0.21033(19) 0.0621(17) Uani 1 1 d . U . A 1
H30 H 0.940085 1.048581 0.233055 0.075 Uiso 1 1 calc R U . A 1
C97 C 0.8133(6) 0.4483(6) 0.26873(19) 0.0675(18) Uani 1 1 d . U . A 1
H97 H 0.771199 0.410611 0.284496 0.081 Uiso 1 1 calc R U . A 1
C67 C 0.5075(6) 1.0113(6) 0.1639(2) 0.0674(19) Uani 1 1 d . U . A 1
H67A H 0.539434 0.980944 0.141208 0.101 Uiso 1 1 calc R U . A 1
H67B H 0.562153 1.026059 0.176123 0.101 Uiso 1 1 calc R U . A 1
H67C H 0.451609 1.074983 0.156841 0.101 Uiso 1 1 calc R U . A 1
C63 C 0.4883(6) 0.9054(6) 0.2274(2) 0.0654(18) Uani 1 1 d . U . A 1
H63 H 0.538406 0.931820 0.235803 0.078 Uiso 1 1 calc R U . A 1
C91 C 0.8218(5) 0.4747(7) -0.03807(18) 0.0657(19) Uani 1 1 d . U . A 1
H91A H 0.759211 0.534089 -0.042294 0.099 Uiso 1 1 calc R U . A 1
H91B H 0.804386 0.412595 -0.041015 0.099 Uiso 1 1 calc R U . A 1
H91C H 0.879962 0.484126 -0.056431 0.099 Uiso 1 1 calc R U . A 1
C81 C 1.1325(5) 0.3326(6) 0.1434(2) 0.0637(18) Uani 1 1 d . U . A 1
H81 H 1.204139 0.290896 0.142881 0.076 Uiso 1 1 calc R U . A 1
C92 C 0.9022(6) 0.6312(6) 0.0662(2) 0.0653(18) Uani 1 1 d . U . A 1
H92A H 0.950649 0.610265 0.086534 0.098 Uiso 1 1 calc R U . A 1
H92B H 0.831584 0.669273 0.075657 0.098 Uiso 1 1 calc R U . A 1
H92C H 0.929082 0.675034 0.045502 0.098 Uiso 1 1 calc R U . A 1
C74 C 0.6178(5) 0.8923(6) 0.0477(2) 0.0645(19) Uani 1 1 d . U . A 1
H74A H 0.616806 0.864214 0.074525 0.097 Uiso 1 1 calc R U . A 1
H74B H 0.584845 0.966622 0.044593 0.097 Uiso 1 1 calc R U . A 1
H74C H 0.691405 0.877782 0.036972 0.097 Uiso 1 1 calc R U . A 1
C37 C 0.7226(6) 0.8874(7) 0.3196(2) 0.0679(18) Uani 1 1 d . U . A 1
C42 C 0.9928(5) 0.8033(6) 0.2667(2) 0.0670(19) Uani 1 1 d . U . A 1
H42A H 1.004559 0.790119 0.240567 0.100 Uiso 1 1 calc R U . A 1
H42B H 1.012348 0.738043 0.283725 0.100 Uiso 1 1 calc R U . A 1
H42C H 1.036505 0.845999 0.270571 0.100 Uiso 1 1 calc R U . A 1
C19 C 0.5299(5) 0.4025(6) 0.29919(18) 0.0601(16) Uani 1 1 d . U . A 1
C20 C 0.5426(6) 0.4430(7) 0.3300(2) 0.0715(19) Uani 1 1 d . U . A 1
H20 H 0.603909 0.410931 0.343707 0.086 Uiso 1 1 calc R U . A 1
C21 C 0.4684(7) 0.5293(7) 0.3415(2) 0.0710(19) Uani 1 1 d . U . A 1
C62 C 0.4468(6) 0.8367(6) 0.25254(19) 0.0671(19) Uani 1 1 d . U . A 1
C96 C 0.8198(6) 0.5373(7) 0.2791(2) 0.0674(18) Uani 1 1 d . U . A 1
C110 C 1.2252(6) 0.2219(7) 0.3407(2) 0.0706(18) Uani 1 1 d . U . B 1
C75 C 0.5909(7) 0.7419(7) -0.0657(2) 0.073(2) Uani 1 1 d . U . A 1
H75A H 0.572472 0.680997 -0.069402 0.110 Uiso 1 1 calc R U . A 1
H75B H 0.668335 0.727149 -0.066965 0.110 Uiso 1 1 calc R U . A 1
H75C H 0.561720 0.798901 -0.085348 0.110 Uiso 1 1 calc R U . A 1
C36 C 0.6705(6) 0.9685(7) 0.29343(19) 0.0696(19) Uani 1 1 d . U . A 1
H36 H 0.600720 1.008102 0.300205 0.083 Uiso 1 1 calc R U . A 1
C22 C 0.3797(6) 0.5710(6) 0.3221(2) 0.0685(18) Uani 1 1 d . U . A 1
H22 H 0.326965 0.628169 0.330315 0.082 Uiso 1 1 calc R U . A 1
C101 C 0.8547(6) 0.3142(6) 0.2257(2) 0.071(2) Uani 1 1 d . U . A 1
H10A H 0.924758 0.271847 0.217571 0.106 Uiso 1 1 calc R U . A 1
H10B H 0.807336 0.331813 0.205128 0.106 Uiso 1 1 calc R U . A 1
H10C H 0.825024 0.275967 0.247545 0.106 Uiso 1 1 calc R U . A 1
C40 C 0.6588(6) 1.0853(6) 0.2315(2) 0.072(2) Uani 1 1 d . U . A 1
H40A H 0.665476 1.066440 0.206312 0.108 Uiso 1 1 calc R U . A 1
H40B H 0.690747 1.141085 0.230692 0.108 Uiso 1 1 calc R U . A 1
H40C H 0.583550 1.107987 0.240073 0.108 Uiso 1 1 calc R U . A 1
C65 C 0.2576(7) 0.7912(7) 0.1903(2) 0.078(2) Uani 1 1 d . U . A 1
H65A H 0.223680 0.757096 0.212194 0.117 Uiso 1 1 calc R U . A 1
H65B H 0.290873 0.742517 0.172779 0.117 Uiso 1 1 calc R U . A 1
H65C H 0.203896 0.849268 0.177720 0.117 Uiso 1 1 calc R U . A 1
C115 C 1.1360(6) 0.2718(7) 0.3199(2) 0.075(2) Uani 1 1 d . U . B 1
C111 C 1.2996(6) 0.1357(7) 0.3289(2) 0.075(2) Uani 1 1 d . U . B 1
C114 C 1.1212(7) 0.2299(8) 0.2891(2) 0.083(2) Uani 1 1 d . U . B 1
H114 H 1.060615 0.263291 0.275055 0.099 Uiso 1 1 calc R U . B 1
C24 C 0.6066(6) 0.3076(7) 0.2882(2) 0.080(2) Uani 1 1 d . U . A 1
H24A H 0.630630 0.320425 0.261562 0.121 Uiso 1 1 calc R U . A 1
H24B H 0.571960 0.252836 0.292008 0.121 Uiso 1 1 calc R U . A 1
H24C H 0.667725 0.286835 0.303632 0.121 Uiso 1 1 calc R U . A 1
O8 O 1.0850(7) 0.0607(8) 0.3699(2) 0.131(3) Uani 1 1 d . U . B 1
C112 C 1.2832(6) 0.0970(7) 0.2985(2) 0.076(2) Uani 1 1 d . U . B 1
H112 H 1.334976 0.038419 0.290915 0.091 Uiso 1 1 calc R U . B 1
C26 C 0.2610(6) 0.5770(7) 0.2713(2) 0.077(2) Uani 1 1 d . U . A 1
H26A H 0.221976 0.643277 0.279170 0.115 Uiso 1 1 calc R U . A 1
H26B H 0.217508 0.529566 0.278122 0.115 Uiso 1 1 calc R U . A 1
H26C H 0.277070 0.586396 0.244027 0.115 Uiso 1 1 calc R U . A 1
C105 C 1.2401(6) 0.2598(7) 0.3747(2) 0.078(2) Uani 1 1 d . U . B 1
C99 C 1.0059(7) 0.6154(7) 0.1981(2) 0.075(2) Uani 1 1 d . U . A 1
H99A H 0.992692 0.618748 0.171710 0.112 Uiso 1 1 calc R U . A 1
H99B H 1.081144 0.581169 0.201834 0.112 Uiso 1 1 calc R U . A 1
H99C H 0.987163 0.684937 0.204308 0.112 Uiso 1 1 calc R U . A 1
C113 C 1.1924(7) 0.1414(8) 0.2783(2) 0.077(2) Uani 1 1 d . U . B 1
C137 C 0.8476(8) 0.2135(8) 0.3594(2) 0.089(2) Uani 1 1 d . U . B 1
H137 H 0.900607 0.240066 0.344932 0.106 Uiso 1 1 calc R U . B 1
C102 C 1.1407(7) 0.1418(8) 0.4160(3) 0.089(2) Uani 1 1 d . U . B 1
C138 C 0.8212(8) 0.1364(8) 0.3477(2) 0.088(2) Uani 1 1 d . U . B 1
C41 C 0.6698(8) 0.8580(8) 0.3573(2) 0.091(3) Uani 1 1 d . U . A 1
H41A H 0.720344 0.842019 0.376757 0.136 Uiso 1 1 calc R U . A 1
H41B H 0.646178 0.797732 0.356624 0.136 Uiso 1 1 calc R U . A 1
H41C H 0.608312 0.915139 0.362987 0.136 Uiso 1 1 calc R U . A 1
C117 C 1.1766(8) 0.0929(9) 0.2460(2) 0.098(3) Uani 1 1 d . U . B 1
H11A H 1.245653 0.052501 0.236173 0.147 Uiso 1 1 calc R U . B 1
H11B H 1.142928 0.146651 0.226016 0.147 Uiso 1 1 calc R U . B 1
H11C H 1.131083 0.048076 0.254898 0.147 Uiso 1 1 calc R U . B 1
C136 C 0.7996(9) 0.2549(9) 0.3919(2) 0.101(3) Uani 1 1 d . U . B 1
C100 C 0.7594(8) 0.5779(8) 0.3135(2) 0.096(3) Uani 1 1 d . U . A 1
H10D H 0.718376 0.531775 0.326170 0.143 Uiso 1 1 calc R U . A 1
H10E H 0.809322 0.582394 0.330639 0.143 Uiso 1 1 calc R U . A 1
H10F H 0.711028 0.646234 0.306107 0.143 Uiso 1 1 calc R U . A 1
C129 C 0.7200(9) 0.2214(8) 0.4837(3) 0.102(3) Uani 1 1 d D U . B 1
C66 C 0.4823(8) 0.7996(8) 0.2920(2) 0.091(3) Uani 1 1 d . U . A 1
H66A H 0.476824 0.858530 0.304394 0.137 Uiso 1 1 calc R U . A 1
H66B H 0.556250 0.756602 0.290986 0.137 Uiso 1 1 calc R U . A 1
H66C H 0.437032 0.759382 0.306228 0.137 Uiso 1 1 calc R U . A 1
C142 C 0.8769(8) 0.0918(8) 0.3138(2) 0.095(3) Uani 1 1 d . U . B 1
H14A H 0.879246 0.019329 0.316961 0.142 Uiso 1 1 calc R U . B 1
H14B H 0.949421 0.097707 0.310576 0.142 Uiso 1 1 calc R U . B 1
H14C H 0.838634 0.128839 0.291551 0.142 Uiso 1 1 calc R U . B 1
C116 C 1.4025(7) 0.0892(8) 0.3485(3) 0.089(3) Uani 1 1 d . U . B 1
H11D H 1.387265 0.088164 0.375754 0.134 Uiso 1 1 calc R U . B 1
H11E H 1.451378 0.130461 0.339326 0.134 Uiso 1 1 calc R U . B 1
H11F H 1.435008 0.019083 0.343225 0.134 Uiso 1 1 calc R U . B 1
C109 C 1.2208(7) 0.2529(9) 0.4421(2) 0.093(3) Uani 1 1 d . U . B 1
C139 C 0.7319(8) 0.1095(8) 0.3669(2) 0.092(3) Uani 1 1 d . U . B 1
H139 H 0.705032 0.063636 0.357046 0.110 Uiso 1 1 calc R U . B 1
C118 C 1.0605(7) 0.3699(8) 0.3292(3) 0.095(3) Uani 1 1 d . U . B 1
H11G H 1.000455 0.390261 0.313223 0.142 Uiso 1 1 calc R U . B 1
H11H H 1.096999 0.423367 0.324690 0.142 Uiso 1 1 calc R U . B 1
H11I H 1.034539 0.360714 0.355695 0.142 Uiso 1 1 calc R U . B 1
C25 C 0.4865(8) 0.5748(8) 0.3746(2) 0.089(3) Uani 1 1 d . U . A 1
H25A H 0.535226 0.521895 0.391123 0.133 Uiso 1 1 calc R U . A 1
H25B H 0.418608 0.600605 0.388712 0.133 Uiso 1 1 calc R U . A 1
H25C H 0.517477 0.631328 0.365200 0.133 Uiso 1 1 calc R U . A 1
C140 C 0.6809(8) 0.1474(8) 0.3999(2) 0.089(2) Uani 1 1 d . U . B 1
C147 C 0.7775(8) 0.1803(9) 0.6263(3) 0.097(3) Uani 1 1 d . U . B 1
C106 C 1.2932(8) 0.3344(9) 0.3709(3) 0.096(3) Uani 1 1 d . U . B 1
H106 H 1.318874 0.361453 0.346909 0.115 Uiso 1 1 calc R U . B 1
C119 C 1.1811(7) 0.2116(9) 0.4806(2) 0.101(3) Uani 1 1 d . U . B 1
C104 C 1.2016(7) 0.2207(8) 0.4110(2) 0.088(2) Uani 1 1 d . U . B 1
O9 O 0.9111(7) 0.1420(8) 0.4691(3) 0.153(3) Uani 1 1 d . U . B 1
C108 C 1.2705(9) 0.3283(9) 0.4385(3) 0.104(3) Uani 1 1 d . U . B 1
H108 H 1.279708 0.353492 0.460244 0.125 Uiso 1 1 calc R U . B 1
C144 C 0.7043(9) 0.2366(9) 0.5536(3) 0.100(3) Uani 1 1 d . U . B 1
C130 C 0.6702(11) 0.2578(10) 0.4479(3) 0.110(3) Uani 1 1 d . U . B 1
C145 C 0.6786(10) 0.1555(10) 0.5784(3) 0.109(3) Uani 1 1 d . U . B 1
C135 C 0.7216(9) 0.2156(9) 0.4137(2) 0.104(3) Uani 1 1 d . U . B 1
C143 C 0.5852(8) 0.1194(10) 0.4188(3) 0.105(3) Uani 1 1 d . U . B 1
H14D H 0.590638 0.106002 0.446157 0.157 Uiso 1 1 calc R U . B 1
H14E H 0.580531 0.057797 0.410196 0.157 Uiso 1 1 calc R U . B 1
H14F H 0.521436 0.176028 0.412593 0.157 Uiso 1 1 calc R U . B 1
C103 C 1.1155(9) 0.1055(10) 0.3916(3) 0.106(3) Uani 1 1 d . U . B 1
C128 C 0.8236(9) 0.1368(9) 0.4885(3) 0.109(3) Uani 1 1 d D U . B 1
C146 C 0.7182(9) 0.1274(11) 0.6139(3) 0.116(3) Uani 1 1 d . U . B 1
H146 H 0.704149 0.070114 0.630006 0.139 Uiso 1 1 calc R U . B 1
C134 C 0.6648(10) 0.2656(10) 0.5153(3) 0.103(3) Uani 1 1 d . U . B 1
Fe3 Fe 1.07634(18) 0.08171(17) 0.46497(5) 0.1283(7) Uani 1 1 d . . . B 1
C107 C 1.3072(9) 0.3680(9) 0.4033(3) 0.105(3) Uani 1 1 d . U . B 1
H107 H 1.342698 0.419168 0.401355 0.126 Uiso 1 1 calc R U . B 1
C148 C 0.7951(8) 0.2649(10) 0.6023(3) 0.102(3) Uani 1 1 d . U . B 1
H148 H 0.832529 0.304694 0.610753 0.123 Uiso 1 1 calc R U . B 1
C122 C 1.1031(7) 0.1284(9) 0.5519(3) 0.101(3) Uani 1 1 d . U . B 1
C151 C 0.8206(9) 0.1484(10) 0.6644(3) 0.114(4) Uani 1 1 d . U . B 1
H15D H 0.872667 0.184727 0.666140 0.171 Uiso 1 1 calc R U . B 1
H15E H 0.855102 0.074403 0.668245 0.171 Uiso 1 1 calc R U . B 1
H15F H 0.762457 0.165338 0.683731 0.171 Uiso 1 1 calc R U . B 1
C133 C 0.5664(11) 0.3430(11) 0.5108(3) 0.118(3) Uani 1 1 d . U . B 1
H133 H 0.529196 0.374547 0.531669 0.142 Uiso 1 1 calc R U . B 1
C124 C 1.2512(8) 0.1382(10) 0.5052(3) 0.119(4) Uani 1 1 d . U . B 1
C152 C 0.7745(9) 0.3896(10) 0.5414(4) 0.123(4) Uani 1 1 d . U . B 1
H15G H 0.828864 0.410822 0.551344 0.184 Uiso 1 1 calc R U . B 1
H15H H 0.707357 0.444503 0.541301 0.184 Uiso 1 1 calc R U . B 1
H15I H 0.797259 0.375658 0.515589 0.184 Uiso 1 1 calc R U . B 1
C131 C 0.5734(12) 0.3337(11) 0.4457(3) 0.125(4) Uani 1 1 d . U . B 1
H131 H 0.541698 0.358076 0.422341 0.150 Uiso 1 1 calc R U . B 1
C149 C 0.7591(9) 0.2925(10) 0.5661(3) 0.107(3) Uani 1 1 d . U . B 1
C123 C 1.2116(9) 0.0975(11) 0.5402(3) 0.134(5) Uani 1 1 d . U . B 1
H123 H 1.259363 0.047559 0.556451 0.160 Uiso 1 1 calc R U . B 1
C141 C 0.8260(12) 0.3445(10) 0.4025(3) 0.130(4) Uani 1 1 d . U . B 1
H14G H 0.803890 0.349293 0.429104 0.195 Uiso 1 1 calc R U . B 1
H14H H 0.788415 0.407781 0.386918 0.195 Uiso 1 1 calc R U . B 1
H14I H 0.902697 0.334675 0.398433 0.195 Uiso 1 1 calc R U . B 1
C121 C 1.0398(8) 0.2055(11) 0.5284(3) 0.121(4) Uani 1 1 d . U . B 1
H121 H 0.967058 0.230883 0.536440 0.145 Uiso 1 1 calc R U . B 1
C126 C 1.0638(9) 0.0871(10) 0.5894(3) 0.125(4) Uani 1 1 d . U . B 1
H12A H 1.119851 0.069519 0.606953 0.187 Uiso 1 1 calc R U . B 1
H12B H 1.043693 0.025557 0.587662 0.187 Uiso 1 1 calc R U . B 1
H12C H 1.001742 0.138766 0.598490 0.187 Uiso 1 1 calc R U . B 1
C120 C 1.0748(8) 0.2498(11) 0.4932(3) 0.125(4) Uani 1 1 d . U . B 1
C127 C 1.3722(9) 0.1095(13) 0.4942(4) 0.164(7) Uani 1 1 d . U . B 1
H12D H 1.409676 0.055218 0.513268 0.246 Uiso 1 1 calc R U . B 1
H12E H 1.397347 0.169981 0.492543 0.246 Uiso 1 1 calc R U . B 1
H12F H 1.385994 0.085304 0.469700 0.246 Uiso 1 1 calc R U . B 1
C132 C 0.5258(12) 0.3716(12) 0.4762(3) 0.137(4) Uani 1 1 d . U . B 1
H132 H 0.458995 0.422174 0.474022 0.164 Uiso 1 1 calc R U . B 1
C150 C 0.6134(13) 0.0967(13) 0.5658(4) 0.162(6) Uani 1 1 d . U . B 1
H15J H 0.629726 0.092999 0.538911 0.243 Uiso 1 1 calc R U . B 1
H15K H 0.537729 0.131528 0.570372 0.243 Uiso 1 1 calc R U . B 1
H15L H 0.630213 0.027229 0.580054 0.243 Uiso 1 1 calc R U . B 1
C125 C 1.0052(11) 0.3436(15) 0.4705(4) 0.206(10) Uani 1 1 d . U . B 1
H12G H 0.932578 0.359051 0.482112 0.309 Uiso 1 1 calc R U . B 1
H12H H 1.005141 0.330583 0.444750 0.309 Uiso 1 1 calc R U . B 1
H12I H 1.032977 0.402074 0.469868 0.309 Uiso 1 1 calc R U . B 1
O10 O 0.8302(9) 0.0554(8) 0.5124(3) 0.169(4) Uani 1 1 d . U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 O5 1.987(4) . ?
Fe2 O7 1.983(4) . ?
Fe2 C1 2.133(6) . ?
Fe2 C2 2.475(6) . ?
Fe1 O6 2.024(5) . ?
Fe1 O4 2.016(4) . ?
Fe1 O1 2.169(5) . ?
Fe1 O2 2.104(5) . ?
Fe1 O3 2.225(5) . ?
O5 C52 1.260(8) . ?
O7 C77 1.255(7) . ?
O6 C77 1.257(8) . ?
O4 C52 1.250(7) . ?
O1 C2 1.233(8) . ?
O2 C27 1.228(8) . ?
O3 C27 1.269(8) . ?
C1 C3 1.469(9) . ?
C1 C2 1.254(9) . ?
C46 C45 1.387(8) . ?
C46 C47 1.393(8) . ?
C46 C50 1.502(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(8) . ?
C9 C14 1.415(7) . ?
C9 C10 1.413(8) . ?
C9 C4 1.487(8) . ?
C73 C68 1.414(8) . ?
C73 C72 1.378(9) . ?
C73 C76 1.514(8) . ?
C3 C4 1.416(9) . ?
C3 C8 1.423(8) . ?
C53 C52 1.501(9) . ?
C53 C58 1.414(8) . ?
C53 C54 1.397(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(8) . ?
C48 C43 1.398(8) . ?
C48 C51 1.500(8) . ?
C14 C13 1.400(8) . ?
C14 C17 1.506(8) . ?
C85 C84 1.412(9) . ?
C85 C86 1.392(8) . ?
C85 C90 1.500(9) . ?
C84 C89 1.411(9) . ?
C84 C79 1.492(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(8) . ?
C10 C11 1.377(8) . ?
C10 C15 1.507(8) . ?
C77 C78 1.514(8) . ?
C12 C11 1.406(8) . ?
C12 C16 1.493(8) . ?
C87 C86 1.372(9) . ?
C87 C88 1.390(10) . ?
C87 C91 1.507(9) . ?
C89 C88 1.400(9) . ?
C89 C92 1.488(10) . ?
C43 C44 1.410(8) . ?
C43 C33 1.472(9) . ?
C44 C49 1.513(8) . ?
C58 C68 1.482(9) . ?
C58 C57 1.400(9) . ?
C68 C69 1.408(8) . ?
C54 C59 1.494(8) . ?
C54 C55 1.396(9) . ?
C33 C28 1.434(9) . ?
C33 C32 1.400(10) . ?
C4 C5 1.388(9) . ?
C86 H86 0.9500 . ?
C27 C28 1.511(10) . ?
C78 C83 1.423(8) . ?
C78 C79 1.397(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(9) . ?
C83 C93 1.468(9) . ?
C83 C82 1.398(9) . ?
C71 C70 1.388(9) . ?
C71 C72 1.395(9) . ?
C71 C75 1.497(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C79 C80 1.406(8) . ?
C69 C70 1.391(9) . ?
C69 C74 1.509(9) . ?
C70 H70 0.9500 . ?
C93 C98 1.405(9) . ?
C93 C94 1.403(10) . ?
C28 C29 1.407(9) . ?
C59 C64 1.414(8) . ?
C59 C60 1.398(9) . ?
C11 H11 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C88 H88 0.9500 . ?
C64 C67 1.503(9) . ?
C64 C63 1.385(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C8 C18 1.498(9) . ?
C8 C7 1.377(10) . ?
C18 C23 1.387(10) . ?
C18 C19 1.408(9) . ?
C39 C34 1.379(9) . ?
C39 C38 1.383(9) . ?
C39 C42 1.521(10) . ?
C34 C35 1.409(9) . ?
C34 C29 1.499(9) . ?
C72 H72 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.382(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.369(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C35 C36 1.366(10) . ?
C35 C40 1.510(10) . ?
C56 H56 0.9500 . ?
C98 C97 1.383(10) . ?
C98 C101 1.515(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C94 C95 1.391(10) . ?
C94 C99 1.517(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(10) . ?
C29 C30 1.379(10) . ?
C60 C61 1.397(9) . ?
C60 C65 1.499(9) . ?
C23 C22 1.393(10) . ?
C23 C26 1.500(10) . ?
C6 H6 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C81 1.396(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.398(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C96 1.378(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.406(10) . ?
C30 H30 0.9500 . ?
C97 H97 0.9500 . ?
C97 C96 1.381(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C62 1.387(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C81 H81 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C37 C36 1.394(11) . ?
C37 C41 1.504(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C19 C20 1.380(10) . ?
C19 C24 1.484(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(11) . ?
C21 C22 1.359(11) . ?
C21 C25 1.521(11) . ?
C62 C66 1.508(10) . ?
C96 C100 1.498(11) . ?
C110 C115 1.403(11) . ?
C110 C111 1.396(12) . ?
C110 C105 1.477(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C115 C114 1.405(12) . ?
C115 C118 1.490(13) . ?
C111 C112 1.370(11) . ?
C111 C116 1.520(11) . ?
C114 H114 0.9500 . ?
C114 C113 1.388(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O8 C103 1.250(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.399(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C105 C106 1.394(13) . ?
C105 C104 1.425(11) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C113 C117 1.512(12) . ?
C137 H137 0.9500 . ?
C137 C138 1.365(13) . ?
C137 C136 1.399(13) . ?
C102 C104 1.517(14) . ?
C102 C103 1.211(15) . ?
C102 Fe3 2.027(9) . ?
C138 C142 1.487(13) . ?
C138 C139 1.413(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C136 C135 1.407(13) . ?
C136 C141 1.506(15) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C129 C130 1.460(15) . ?
C129 C128 1.516(9) . ?
C129 C134 1.415(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C109 C119 1.509(12) . ?
C109 C104 1.358(13) . ?
C109 C108 1.373(15) . ?
C139 H139 0.9500 . ?
C139 C140 1.407(13) . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C140 C135 1.403(13) . ?
C140 C143 1.490(13) . ?
C147 C146 1.378(14) . ?
C147 C148 1.390(15) . ?
C147 C151 1.497(14) . ?
C106 H106 0.9500 . ?
C106 C107 1.385(13) . ?
C119 C124 1.410(14) . ?
C119 C120 1.397(13) . ?
O9 C128 1.296(12) . ?
O9 Fe3 2.090(10) . ?
C108 H108 0.9500 . ?
C108 C107 1.388(13) . ?
C144 C145 1.407(14) . ?
C144 C134 1.484(14) . ?
C144 C149 1.367(14) . ?
C130 C135 1.467(14) . ?
C130 C131 1.391(18) . ?
C145 C146 1.390(14) . ?
C145 C150 1.505(15) . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C128 O10 1.279(13) . ?
C146 H146 0.9500 . ?
C134 C133 1.421(16) . ?
Fe3 O10 2.018(11) 2_756 ?
C107 H107 0.9500 . ?
C148 H148 0.9500 . ?
C148 C149 1.396(14) . ?
C122 C123 1.405(13) . ?
C122 C121 1.368(14) . ?
C122 C126 1.475(13) . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C133 H133 0.9500 . ?
C133 C132 1.366(15) . ?
C124 C123 1.401(14) . ?
C124 C127 1.550(14) . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C152 C149 1.531(16) . ?
C131 H131 0.9500 . ?
C131 C132 1.316(16) . ?
C123 H123 0.9500 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C121 H121 0.9500 . ?
C121 C120 1.400(14) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C120 C125 1.513(17) . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C132 H132 0.9500 . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 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
O5 Fe2 C1 112.0(2) . . ?
O5 Fe2 C2 105.5(2) . . ?
O7 Fe2 O5 128.16(18) . . ?
O7 Fe2 C1 112.30(19) . . ?
O7 Fe2 C2 99.17(18) . . ?
C1 Fe2 C2 30.4(2) . . ?
O6 Fe1 O1 93.24(19) . . ?
O6 Fe1 O2 111.2(2) . . ?
O6 Fe1 O3 96.1(2) . . ?
O4 Fe1 O6 100.6(2) . . ?
O4 Fe1 O1 90.91(19) . . ?
O4 Fe1 O2 138.7(2) . . ?
O4 Fe1 O3 92.6(2) . . ?
O1 Fe1 O3 169.3(2) . . ?
O2 Fe1 O1 112.21(19) . . ?
O2 Fe1 O3 59.25(18) . . ?
C52 O5 Fe2 116.7(4) . . ?
C77 O7 Fe2 129.9(4) . . ?
C77 O6 Fe1 146.1(4) . . ?
C52 O4 Fe1 164.4(5) . . ?
C2 O1 Fe1 129.3(4) . . ?
C27 O2 Fe1 94.5(4) . . ?
C27 O3 Fe1 87.8(4) . . ?
C3 C1 Fe2 120.7(4) . . ?
C2 C1 Fe2 90.1(4) . . ?
C2 C1 C3 149.0(6) . . ?
C45 C46 C47 117.3(5) . . ?
C45 C46 C50 120.7(5) . . ?
C47 C46 C50 121.9(5) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 C46 122.2(5) . . ?
C44 C45 H45 118.9 . . ?
C14 C9 C4 119.8(5) . . ?
C10 C9 C14 119.4(5) . . ?
C10 C9 C4 120.7(5) . . ?
C68 C73 C76 120.0(5) . . ?
C72 C73 C68 120.1(5) . . ?
C72 C73 C76 119.9(5) . . ?
C4 C3 C1 117.9(5) . . ?
C4 C3 C8 118.0(6) . . ?
C8 C3 C1 124.0(6) . . ?
C58 C53 C52 120.7(5) . . ?
C54 C53 C52 118.3(5) . . ?
C54 C53 C58 120.9(6) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.3(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C43 119.7(5) . . ?
C47 C48 C51 120.3(5) . . ?
C43 C48 C51 120.0(5) . . ?
C9 C14 C17 119.8(5) . . ?
C13 C14 C9 118.7(5) . . ?
C13 C14 C17 121.4(5) . . ?
C84 C85 C90 121.8(5) . . ?
C86 C85 C84 119.2(6) . . ?
C86 C85 C90 118.9(6) . . ?
C85 C84 C79 117.8(5) . . ?
C89 C84 C85 119.6(6) . . ?
C89 C84 C79 122.3(6) . . ?
O1 C2 Fe2 114.0(4) . . ?
O1 C2 C1 173.4(6) . . ?
C1 C2 Fe2 59.5(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13 118.8 . . ?
C9 C10 C15 119.7(5) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 C15 120.8(5) . . ?
O7 C77 O6 124.9(6) . . ?
O7 C77 C78 117.8(6) . . ?
O6 C77 C78 117.4(5) . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 C16 120.5(5) . . ?
C11 C12 C16 121.4(5) . . ?
O5 C52 C53 118.6(5) . . ?
O4 C52 O5 121.8(6) . . ?
O4 C52 C53 119.5(7) . . ?
C86 C87 C88 117.7(6) . . ?
C86 C87 C91 120.1(7) . . ?
C88 C87 C91 122.2(6) . . ?
C84 C89 C92 122.2(6) . . ?
C88 C89 C84 118.0(6) . . ?
C88 C89 C92 119.8(6) . . ?
C48 C43 C44 119.1(5) . . ?
C48 C43 C33 121.2(5) . . ?
C44 C43 C33 119.3(5) . . ?
C45 C44 C43 119.3(5) . . ?
C45 C44 C49 119.3(5) . . ?
C43 C44 C49 121.4(5) . . ?
C53 C58 C68 126.7(6) . . ?
C57 C58 C53 117.1(6) . . ?
C57 C58 C68 116.1(5) . . ?
C73 C68 C58 119.9(5) . . ?
C69 C68 C73 118.9(5) . . ?
C69 C68 C58 120.7(5) . . ?
C53 C54 C59 122.1(6) . . ?
C55 C54 C53 119.2(6) . . ?
C55 C54 C59 118.7(6) . . ?
C28 C33 C43 127.5(6) . . ?
C32 C33 C43 113.4(6) . . ?
C32 C33 C28 119.1(6) . . ?
C3 C4 C9 120.5(5) . . ?
C5 C4 C9 118.7(6) . . ?
C5 C4 C3 120.8(6) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 C85 122.5(6) . . ?
C87 C86 H86 118.8 . . ?
O2 C27 O3 118.2(6) . . ?
O2 C27 C28 122.4(6) . . ?
O3 C27 C28 119.4(6) . . ?
C83 C78 C77 116.7(5) . . ?
C79 C78 C77 122.5(5) . . ?
C79 C78 C83 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6 . . ?
C78 C83 C93 122.0(6) . . ?
C82 C83 C78 118.9(6) . . ?
C82 C83 C93 119.1(6) . . ?
C70 C71 C72 117.0(6) . . ?
C70 C71 C75 121.3(6) . . ?
C72 C71 C75 121.6(6) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C78 C79 C84 125.8(5) . . ?
C78 C79 C80 118.4(6) . . ?
C80 C79 C84 115.8(5) . . ?
C68 C69 C74 121.6(6) . . ?
C70 C69 C68 118.6(5) . . ?
C70 C69 C74 119.6(5) . . ?
C71 C70 C69 123.3(6) . . ?
C71 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
C98 C93 C83 119.6(6) . . ?
C94 C93 C83 121.2(6) . . ?
C94 C93 C98 119.2(6) . . ?
C33 C28 C27 119.8(5) . . ?
C29 C28 C33 118.1(6) . . ?
C29 C28 C27 122.1(6) . . ?
C64 C59 C54 118.1(5) . . ?
C60 C59 C54 120.9(5) . . ?
C60 C59 C64 121.0(6) . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C87 C88 C89 122.9(6) . . ?
C87 C88 H88 118.5 . . ?
C89 C88 H88 118.5 . . ?
C59 C64 C67 120.5(6) . . ?
C63 C64 C59 117.5(6) . . ?
C63 C64 C67 122.0(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 H55 119.7 . . ?
C33 C32 H32 118.8 . . ?
C31 C32 C33 122.3(6) . . ?
C31 C32 H32 118.8 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C8 C18 121.5(6) . . ?
C7 C8 C3 118.6(6) . . ?
C7 C8 C18 120.0(6) . . ?
C23 C18 C8 121.1(6) . . ?
C23 C18 C19 119.8(6) . . ?
C19 C18 C8 118.9(6) . . ?
C34 C39 C38 119.2(6) . . ?
C34 C39 C42 121.8(6) . . ?
C38 C39 C42 118.9(6) . . ?
C39 C34 C35 120.8(6) . . ?
C39 C34 C29 120.2(6) . . ?
C35 C34 C29 118.6(6) . . ?
C73 C72 C71 122.1(6) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.6(6) . . ?
C81 C80 H80 119.2 . . ?
C58 C57 H57 118.9 . . ?
C56 C57 C58 122.2(6) . . ?
C56 C57 H57 118.9 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C34 C35 C40 120.5(6) . . ?
C36 C35 C34 118.0(7) . . ?
C36 C35 C40 121.4(7) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(6) . . ?
C57 C56 H56 120.0 . . ?
C93 C98 C101 119.6(6) . . ?
C97 C98 C93 119.0(7) . . ?
C97 C98 C101 121.4(6) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C93 C94 C99 119.5(6) . . ?
C95 C94 C93 118.9(6) . . ?
C95 C94 C99 121.5(7) . . ?
C8 C7 H7 118.4 . . ?
C8 C7 C6 123.2(6) . . ?
C6 C7 H7 118.4 . . ?
C28 C29 C34 124.4(6) . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 C34 114.9(6) . . ?
C59 C60 C65 120.3(6) . . ?
C61 C60 C59 118.1(6) . . ?
C61 C60 C65 121.5(6) . . ?
C18 C23 C22 118.7(7) . . ?
C18 C23 C26 119.2(7) . . ?
C22 C23 C26 122.0(7) . . ?
C5 C6 C7 118.6(7) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C83 C82 H82 119.7 . . ?
C81 C82 C83 120.5(6) . . ?
C81 C82 H82 119.7 . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C37 121.5(7) . . ?
C37 C38 H38 119.3 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C94 C95 H95 118.6 . . ?
C96 C95 C94 122.9(7) . . ?
C96 C95 H95 118.6 . . ?
C60 C61 H61 118.7 . . ?
C62 C61 C60 122.6(7) . . ?
C62 C61 H61 118.7 . . ?
C32 C31 H31 121.0 . . ?
C32 C31 C30 118.1(7) . . ?
C30 C31 H31 121.0 . . ?
C29 C30 C31 121.7(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C98 C97 H97 118.5 . . ?
C96 C97 C98 123.0(7) . . ?
C96 C97 H97 118.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C63 H63 118.3 . . ?
C64 C63 C62 123.4(6) . . ?
C62 C63 H63 118.3 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C80 C81 C82 119.9(6) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C38 C37 C41 120.8(8) . . ?
C36 C37 C38 117.2(7) . . ?
C36 C37 C41 121.9(8) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C19 C24 119.4(6) . . ?
C20 C19 C18 118.7(7) . . ?
C20 C19 C24 121.9(7) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(7) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C25 121.1(8) . . ?
C22 C21 C20 117.4(7) . . ?
C22 C21 C25 121.5(8) . . ?
C61 C62 C63 117.3(6) . . ?
C61 C62 C66 120.5(7) . . ?
C63 C62 C66 122.2(7) . . ?
C95 C96 C97 117.0(7) . . ?
C95 C96 C100 121.0(8) . . ?
C97 C96 C100 122.0(7) . . ?
C115 C110 C105 120.4(8) . . ?
C111 C110 C115 119.2(8) . . ?
C111 C110 C105 120.4(7) . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C35 C36 C37 122.9(7) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C23 C22 H22 118.5 . . ?
C21 C22 C23 123.0(7) . . ?
C21 C22 H22 118.5 . . ?
C98 C101 H10A 109.5 . . ?
C98 C101 H10B 109.5 . . ?
C98 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C110 C115 C114 118.8(8) . . ?
C110 C115 C118 121.0(8) . . ?
C114 C115 C118 120.2(8) . . ?
C110 C111 C116 119.1(8) . . ?
C112 C111 C110 120.6(8) . . ?
C112 C111 C116 120.2(8) . . ?
C115 C114 H114 119.0 . . ?
C113 C114 C115 122.1(8) . . ?
C113 C114 H114 119.0 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 121.8(9) . . ?
C113 C112 H112 119.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C106 C105 C110 119.0(7) . . ?
C106 C105 C104 120.2(9) . . ?
C104 C105 C110 120.8(9) . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C114 C113 C112 117.4(8) . . ?
C114 C113 C117 123.2(8) . . ?
C112 C113 C117 119.4(9) . . ?
C138 C137 H137 118.7 . . ?
C138 C137 C136 122.6(9) . . ?
C136 C137 H137 118.7 . . ?
C104 C102 Fe3 126.7(7) . . ?
C103 C102 C104 127.7(9) . . ?
C103 C102 Fe3 105.5(8) . . ?
C137 C138 C142 120.9(9) . . ?
C137 C138 C139 116.6(9) . . ?
C139 C138 C142 122.2(9) . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C113 C117 H11A 109.5 . . ?
C113 C117 H11B 109.5 . . ?
C113 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C137 C136 C135 119.2(10) . . ?
C137 C136 C141 121.0(9) . . ?
C135 C136 C141 119.7(10) . . ?
C96 C100 H10D 109.5 . . ?
C96 C100 H10E 109.5 . . ?
C96 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C130 C129 C128 123.4(9) . . ?
C134 C129 C130 117.1(11) . . ?
C134 C129 C128 119.5(9) . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C138 C142 H14A 109.5 . . ?
C138 C142 H14B 109.5 . . ?
C138 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C111 C116 H11D 109.5 . . ?
C111 C116 H11E 109.5 . . ?
C111 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C104 C109 C119 120.4(10) . . ?
C104 C109 C108 120.2(9) . . ?
C108 C109 C119 119.2(9) . . ?
C138 C139 H139 118.5 . . ?
C140 C139 C138 123.1(9) . . ?
C140 C139 H139 118.5 . . ?
C115 C118 H11G 109.5 . . ?
C115 C118 H11H 109.5 . . ?
C115 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C139 C140 C143 121.5(9) . . ?
C135 C140 C139 117.3(9) . . ?
C135 C140 C143 121.1(9) . . ?
C146 C147 C148 117.8(10) . . ?
C146 C147 C151 121.2(11) . . ?
C148 C147 C151 121.0(10) . . ?
C105 C106 H106 121.0 . . ?
C107 C106 C105 117.9(9) . . ?
C107 C106 H106 121.0 . . ?
C124 C119 C109 120.8(8) . . ?
C120 C119 C109 120.1(9) . . ?
C120 C119 C124 119.0(8) . . ?
C105 C104 C102 121.5(8) . . ?
C109 C104 C105 119.8(10) . . ?
C109 C104 C102 118.7(8) . . ?
C128 O9 Fe3 145.6(8) . . ?
C109 C108 H108 119.8 . . ?
C109 C108 C107 120.4(10) . . ?
C107 C108 H108 119.8 . . ?
C145 C144 C134 119.8(9) . . ?
C149 C144 C145 119.4(10) . . ?
C149 C144 C134 120.7(10) . . ?
C129 C130 C135 120.7(12) . . ?
C131 C130 C129 120.3(10) . . ?
C131 C130 C135 119.0(11) . . ?
C144 C145 C150 120.2(10) . . ?
C146 C145 C144 119.3(10) . . ?
C146 C145 C150 120.5(10) . . ?
C136 C135 C130 120.3(10) . . ?
C140 C135 C136 119.9(9) . . ?
C140 C135 C130 119.1(9) . . ?
C140 C143 H14D 109.5 . . ?
C140 C143 H14E 109.5 . . ?
C140 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C102 C103 O8 172.6(12) . . ?
O9 C128 C129 122.7(10) . . ?
O10 C128 C129 121.7(10) . . ?
O10 C128 O9 115.6(11) . . ?
C147 C146 C145 121.8(11) . . ?
C147 C146 H146 119.1 . . ?
C145 C146 H146 119.1 . . ?
C129 C134 C144 123.8(11) . . ?
C129 C134 C133 119.3(10) . . ?
C133 C134 C144 116.9(9) . . ?
C102 Fe3 O9 111.3(4) . . ?
O10 Fe3 C102 113.2(4) 2_756 . ?
O10 Fe3 O9 130.2(4) 2_756 . ?
C106 C107 C108 121.3(10) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 H107 119.4 . . ?
C147 C148 H148 119.3 . . ?
C147 C148 C149 121.4(10) . . ?
C149 C148 H148 119.3 . . ?
C123 C122 C126 120.8(10) . . ?
C121 C122 C123 116.2(9) . . ?
C121 C122 C126 122.7(9) . . ?
C147 C151 H15D 109.5 . . ?
C147 C151 H15E 109.5 . . ?
C147 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C134 C133 H133 120.3 . . ?
C132 C133 C134 119.3(12) . . ?
C132 C133 H133 120.3 . . ?
C119 C124 C127 119.2(9) . . ?
C123 C124 C119 119.7(9) . . ?
C123 C124 C127 120.9(10) . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
C130 C131 H131 120.1 . . ?
C132 C131 C130 119.7(13) . . ?
C132 C131 H131 120.1 . . ?
C144 C149 C148 120.1(11) . . ?
C144 C149 C152 119.9(10) . . ?
C148 C149 C152 119.9(10) . . ?
C122 C123 H123 119.1 . . ?
C124 C123 C122 121.8(10) . . ?
C124 C123 H123 119.1 . . ?
C136 C141 H14G 109.5 . . ?
C136 C141 H14H 109.5 . . ?
C136 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C122 C121 H121 117.7 . . ?
C122 C121 C120 124.6(9) . . ?
C120 C121 H121 117.7 . . ?
C122 C126 H12A 109.5 . . ?
C122 C126 H12B 109.5 . . ?
C122 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C119 C120 C121 118.3(10) . . ?
C119 C120 C125 119.0(9) . . ?
C121 C120 C125 122.4(10) . . ?
C124 C127 H12D 109.5 . . ?
C124 C127 H12E 109.5 . . ?
C124 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C133 C132 H132 117.9 . . ?
C131 C132 C133 124.3(15) . . ?
C131 C132 H132 117.9 . . ?
C145 C150 H15J 109.5 . . ?
C145 C150 H15K 109.5 . . ?
C145 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
C120 C125 H12G 109.5 . . ?
C120 C125 H12H 109.5 . . ?
C120 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C128 O10 Fe3 146.9(9) . 2_756 ?

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
Fe2 O5 C52 O4 10.3(7) . . . . ?
Fe2 O5 C52 C53 -168.6(4) . . . . ?
Fe2 O7 C77 O6 -12.9(9) . . . . ?
Fe2 O7 C77 C78 168.4(4) . . . . ?
Fe2 C1 C3 C4 -0.9(7) . . . . ?
Fe2 C1 C3 C8 177.2(4) . . . . ?
Fe1 O6 C77 O7 17.6(12) . . . . ?
Fe1 O6 C77 C78 -163.6(5) . . . . ?
Fe1 O4 C52 O5 -37(2) . . . . ?
Fe1 O4 C52 C53 142.5(16) . . . . ?
Fe1 O1 C2 Fe2 4.3(7) . . . . ?
Fe1 O2 C27 O3 5.8(7) . . . . ?
Fe1 O2 C27 C28 -176.9(5) . . . . ?
Fe1 O3 C27 O2 -5.5(7) . . . . ?
Fe1 O3 C27 C28 177.2(5) . . . . ?
O7 C77 C78 C83 -126.5(6) . . . . ?
O7 C77 C78 C79 53.7(8) . . . . ?
O6 C77 C78 C83 54.7(8) . . . . ?
O6 C77 C78 C79 -125.1(7) . . . . ?
O2 C27 C28 C33 163.8(6) . . . . ?
O2 C27 C28 C29 -15.2(10) . . . . ?
O3 C27 C28 C33 -19.0(9) . . . . ?
O3 C27 C28 C29 162.1(6) . . . . ?
C1 C3 C4 C9 -1.8(8) . . . . ?
C1 C3 C4 C5 176.4(5) . . . . ?
C1 C3 C8 C18 2.0(9) . . . . ?
C1 C3 C8 C7 -177.6(6) . . . . ?
C46 C45 C44 C43 -0.8(9) . . . . ?
C46 C45 C44 C49 -179.0(6) . . . . ?
C46 C47 C48 C43 2.3(9) . . . . ?
C46 C47 C48 C51 -178.5(5) . . . . ?
C45 C46 C47 C48 -1.2(8) . . . . ?
C9 C14 C13 C12 -0.9(9) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C9 C4 C5 C6 -179.1(6) . . . . ?
C73 C68 C69 C70 2.9(9) . . . . ?
C73 C68 C69 C74 178.0(6) . . . . ?
C3 C1 C2 Fe2 175.0(12) . . . . ?
C3 C4 C5 C6 2.6(9) . . . . ?
C3 C8 C18 C23 93.0(8) . . . . ?
C3 C8 C18 C19 -92.2(8) . . . . ?
C3 C8 C7 C6 0.0(10) . . . . ?
C53 C58 C68 C73 115.6(6) . . . . ?
C53 C58 C68 C69 -73.0(8) . . . . ?
C53 C58 C57 C56 -1.5(9) . . . . ?
C53 C54 C59 C64 91.9(8) . . . . ?
C53 C54 C59 C60 -85.0(8) . . . . ?
C53 C54 C55 C56 -1.5(9) . . . . ?
C47 C46 C45 C44 0.4(9) . . . . ?
C47 C48 C43 C44 -2.6(9) . . . . ?
C47 C48 C43 C33 169.9(6) . . . . ?
C48 C43 C44 C45 1.9(9) . . . . ?
C48 C43 C44 C49 -179.9(6) . . . . ?
C48 C43 C33 C28 86.9(8) . . . . ?
C48 C43 C33 C32 -93.8(7) . . . . ?
C14 C9 C10 C11 -1.8(9) . . . . ?
C14 C9 C10 C15 177.8(6) . . . . ?
C14 C9 C4 C3 85.8(7) . . . . ?
C14 C9 C4 C5 -92.5(7) . . . . ?
C14 C13 C12 C11 -1.9(9) . . . . ?
C14 C13 C12 C16 176.1(6) . . . . ?
C85 C84 C89 C88 -3.1(8) . . . . ?
C85 C84 C89 C92 178.3(5) . . . . ?
C85 C84 C79 C78 -118.1(7) . . . . ?
C85 C84 C79 C80 61.8(7) . . . . ?
C84 C85 C86 C87 0.3(8) . . . . ?
C84 C89 C88 C87 1.3(9) . . . . ?
C84 C79 C80 C81 179.6(6) . . . . ?
C2 C1 C3 C4 -175.1(10) . . . . ?
C2 C1 C3 C8 3.0(14) . . . . ?
C13 C12 C11 C10 3.0(9) . . . . ?
C10 C9 C14 C13 2.8(9) . . . . ?
C10 C9 C14 C17 -176.2(6) . . . . ?
C10 C9 C4 C3 -97.6(7) . . . . ?
C10 C9 C4 C5 84.1(7) . . . . ?
C77 C78 C83 C93 2.6(9) . . . . ?
C77 C78 C83 C82 -178.9(6) . . . . ?
C77 C78 C79 C84 -0.9(10) . . . . ?
C77 C78 C79 C80 179.2(6) . . . . ?
C52 C53 C58 C68 -5.3(9) . . . . ?
C52 C53 C58 C57 178.5(5) . . . . ?
C52 C53 C54 C59 4.1(8) . . . . ?
C52 C53 C54 C55 -177.1(5) . . . . ?
C89 C84 C79 C78 68.2(8) . . . . ?
C89 C84 C79 C80 -111.9(7) . . . . ?
C43 C33 C28 C27 2.6(10) . . . . ?
C43 C33 C28 C29 -178.4(6) . . . . ?
C43 C33 C32 C31 177.5(6) . . . . ?
C44 C43 C33 C28 -100.6(7) . . . . ?
C44 C43 C33 C32 78.8(8) . . . . ?
C58 C53 C52 O5 -57.0(7) . . . . ?
C58 C53 C52 O4 124.0(6) . . . . ?
C58 C53 C54 C59 -177.2(5) . . . . ?
C58 C53 C54 C55 1.6(8) . . . . ?
C58 C68 C69 C70 -168.6(6) . . . . ?
C58 C68 C69 C74 6.5(9) . . . . ?
C58 C57 C56 C55 1.7(10) . . . . ?
C68 C73 C72 C71 1.6(10) . . . . ?
C68 C58 C57 C56 -178.1(6) . . . . ?
C68 C69 C70 C71 0.2(10) . . . . ?
C54 C53 C52 O5 121.7(6) . . . . ?
C54 C53 C52 O4 -57.3(7) . . . . ?
C54 C53 C58 C68 176.0(5) . . . . ?
C54 C53 C58 C57 -0.2(8) . . . . ?
C54 C59 C64 C67 4.1(10) . . . . ?
C54 C59 C64 C63 -175.0(7) . . . . ?
C54 C59 C60 C61 177.1(7) . . . . ?
C54 C59 C60 C65 -6.6(11) . . . . ?
C54 C55 C56 C57 -0.1(10) . . . . ?
C33 C43 C44 C45 -170.8(6) . . . . ?
C33 C43 C44 C49 7.4(9) . . . . ?
C33 C28 C29 C34 179.8(6) . . . . ?
C33 C28 C29 C30 -0.5(10) . . . . ?
C33 C32 C31 C30 2.0(11) . . . . ?
C4 C9 C14 C13 179.5(6) . . . . ?
C4 C9 C14 C17 0.4(9) . . . . ?
C4 C9 C10 C11 -178.5(6) . . . . ?
C4 C9 C10 C15 1.2(9) . . . . ?
C4 C3 C8 C18 -179.9(5) . . . . ?
C4 C3 C8 C7 0.6(9) . . . . ?
C4 C5 C6 C7 -2.0(10) . . . . ?
C86 C85 C84 C89 2.4(8) . . . . ?
C86 C85 C84 C79 -171.4(5) . . . . ?
C86 C87 C88 C89 1.3(9) . . . . ?
C27 C28 C29 C34 -1.2(10) . . . . ?
C27 C28 C29 C30 178.5(6) . . . . ?
C78 C83 C93 C98 83.5(8) . . . . ?
C78 C83 C93 C94 -95.1(8) . . . . ?
C78 C83 C82 C81 -0.2(10) . . . . ?
C78 C79 C80 C81 -0.5(10) . . . . ?
C83 C78 C79 C84 179.3(6) . . . . ?
C83 C78 C79 C80 -0.6(9) . . . . ?
C83 C93 C98 C97 -176.4(6) . . . . ?
C83 C93 C98 C101 2.6(9) . . . . ?
C83 C93 C94 C95 176.3(6) . . . . ?
C83 C93 C94 C99 -1.4(10) . . . . ?
C83 C82 C81 C80 -0.8(11) . . . . ?
C51 C48 C43 C44 178.2(6) . . . . ?
C51 C48 C43 C33 -9.3(9) . . . . ?
C79 C84 C89 C88 170.4(5) . . . . ?
C79 C84 C89 C92 -8.1(8) . . . . ?
C79 C78 C83 C93 -177.6(6) . . . . ?
C79 C78 C83 C82 0.9(10) . . . . ?
C79 C80 C81 C82 1.2(11) . . . . ?
C70 C71 C72 C73 1.5(10) . . . . ?
C93 C83 C82 C81 178.4(7) . . . . ?
C93 C98 C97 C96 -0.1(11) . . . . ?
C93 C94 C95 C96 0.3(11) . . . . ?
C28 C33 C32 C31 -3.1(10) . . . . ?
C28 C29 C30 C31 -0.6(11) . . . . ?
C59 C54 C55 C56 177.3(6) . . . . ?
C59 C64 C63 C62 -0.4(12) . . . . ?
C59 C60 C61 C62 -4.1(12) . . . . ?
C90 C85 C84 C89 -176.7(5) . . . . ?
C90 C85 C84 C79 9.5(7) . . . . ?
C90 C85 C86 C87 179.4(5) . . . . ?
C17 C14 C13 C12 178.1(6) . . . . ?
C88 C87 C86 C85 -2.1(8) . . . . ?
C64 C59 C60 C61 0.3(11) . . . . ?
C64 C59 C60 C65 176.7(7) . . . . ?
C64 C63 C62 C61 -3.2(13) . . . . ?
C64 C63 C62 C66 177.2(8) . . . . ?
C55 C54 C59 C64 -87.0(8) . . . . ?
C55 C54 C59 C60 96.2(8) . . . . ?
C32 C33 C28 C27 -176.7(6) . . . . ?
C32 C33 C28 C29 2.3(9) . . . . ?
C32 C31 C30 C29 -0.1(11) . . . . ?
C50 C46 C45 C44 179.9(6) . . . . ?
C50 C46 C47 C48 179.3(6) . . . . ?
C8 C3 C4 C9 179.9(5) . . . . ?
C8 C3 C4 C5 -1.8(8) . . . . ?
C8 C18 C23 C22 178.4(6) . . . . ?
C8 C18 C23 C26 2.0(10) . . . . ?
C8 C18 C19 C20 -178.7(6) . . . . ?
C8 C18 C19 C24 -0.9(10) . . . . ?
C8 C7 C6 C5 0.7(11) . . . . ?
C18 C8 C7 C6 -179.6(6) . . . . ?
C18 C23 C22 C21 -0.4(11) . . . . ?
C18 C19 C20 C21 0.9(12) . . . . ?
C39 C34 C35 C36 -5.2(11) . . . . ?
C39 C34 C35 C40 171.8(7) . . . . ?
C39 C34 C29 C28 100.6(8) . . . . ?
C39 C34 C29 C30 -79.2(9) . . . . ?
C39 C38 C37 C36 -4.2(11) . . . . ?
C39 C38 C37 C41 177.3(8) . . . . ?
C34 C39 C38 C37 -0.6(11) . . . . ?
C34 C35 C36 C37 0.2(12) . . . . ?
C34 C29 C30 C31 179.1(7) . . . . ?
C72 C73 C68 C58 167.7(6) . . . . ?
C72 C73 C68 C69 -3.8(9) . . . . ?
C72 C71 C70 C69 -2.4(10) . . . . ?
C57 C58 C68 C73 -68.2(7) . . . . ?
C57 C58 C68 C69 103.2(7) . . . . ?
C76 C73 C68 C58 -11.6(9) . . . . ?
C76 C73 C68 C69 176.9(6) . . . . ?
C76 C73 C72 C71 -179.1(6) . . . . ?
C35 C34 C29 C28 -86.5(9) . . . . ?
C35 C34 C29 C30 93.8(8) . . . . ?
C98 C93 C94 C95 -2.3(10) . . . . ?
C98 C93 C94 C99 180.0(6) . . . . ?
C98 C97 C96 C95 -1.9(12) . . . . ?
C98 C97 C96 C100 177.6(8) . . . . ?
C16 C12 C11 C10 -175.0(6) . . . . ?
C94 C93 C98 C97 2.2(10) . . . . ?
C94 C93 C98 C101 -178.8(6) . . . . ?
C94 C95 C96 C97 1.8(12) . . . . ?
C94 C95 C96 C100 -177.7(8) . . . . ?
C7 C8 C18 C23 -87.4(8) . . . . ?
C7 C8 C18 C19 87.3(8) . . . . ?
C29 C34 C35 C36 -178.2(7) . . . . ?
C29 C34 C35 C40 -1.1(10) . . . . ?
C60 C59 C64 C67 -179.0(7) . . . . ?
C60 C59 C64 C63 1.9(11) . . . . ?
C60 C61 C62 C63 5.5(13) . . . . ?
C60 C61 C62 C66 -174.9(8) . . . . ?
C23 C18 C19 C20 -3.9(10) . . . . ?
C23 C18 C19 C24 173.9(7) . . . . ?
C15 C10 C11 C12 179.2(6) . . . . ?
C82 C83 C93 C98 -95.1(8) . . . . ?
C82 C83 C93 C94 86.4(9) . . . . ?
C38 C39 C34 C35 5.5(11) . . . . ?
C38 C39 C34 C29 178.3(7) . . . . ?
C38 C37 C36 C35 4.4(12) . . . . ?
C67 C64 C63 C62 -179.5(8) . . . . ?
C91 C87 C86 C85 178.9(5) . . . . ?
C91 C87 C88 C89 -179.7(6) . . . . ?
C92 C89 C88 C87 179.9(6) . . . . ?
C74 C69 C70 C71 -175.0(7) . . . . ?
C42 C39 C34 C35 -171.6(7) . . . . ?
C42 C39 C34 C29 1.3(11) . . . . ?
C42 C39 C38 C37 176.5(7) . . . . ?
C19 C18 C23 C22 3.7(10) . . . . ?
C19 C18 C23 C26 -172.7(7) . . . . ?
C19 C20 C21 C22 2.4(12) . . . . ?
C19 C20 C21 C25 -177.5(8) . . . . ?
C20 C21 C22 C23 -2.6(12) . . . . ?
C110 C115 C114 C113 -0.4(12) . . . . ?
C110 C111 C112 C113 -0.1(12) . . . . ?
C110 C105 C106 C107 -179.3(9) . . . . ?
C110 C105 C104 C102 -2.2(13) . . . . ?
C110 C105 C104 C109 176.7(9) . . . . ?
C75 C71 C70 C69 174.8(7) . . . . ?
C75 C71 C72 C73 -175.7(7) . . . . ?
C101 C98 C97 C96 -179.0(7) . . . . ?
C40 C35 C36 C37 -176.8(7) . . . . ?
C65 C60 C61 C62 179.6(8) . . . . ?
C115 C110 C111 C112 -3.3(12) . . . . ?
C115 C110 C111 C116 172.9(7) . . . . ?
C115 C110 C105 C106 -88.2(10) . . . . ?
C115 C110 C105 C104 92.1(10) . . . . ?
C115 C114 C113 C112 -2.9(12) . . . . ?
C115 C114 C113 C117 178.0(8) . . . . ?
C111 C110 C115 C114 3.5(11) . . . . ?
C111 C110 C115 C118 -173.7(8) . . . . ?
C111 C110 C105 C106 92.1(11) . . . . ?
C111 C110 C105 C104 -87.6(10) . . . . ?
C111 C112 C113 C114 3.2(12) . . . . ?
C111 C112 C113 C117 -177.6(8) . . . . ?
C24 C19 C20 C21 -176.9(8) . . . . ?
C26 C23 C22 C21 176.0(8) . . . . ?
C105 C110 C115 C114 -176.2(7) . . . . ?
C105 C110 C115 C118 6.6(12) . . . . ?
C105 C110 C111 C112 176.5(8) . . . . ?
C105 C110 C111 C116 -7.4(12) . . . . ?
C105 C106 C107 C108 0.4(17) . . . . ?
C99 C94 C95 C96 178.0(7) . . . . ?
C137 C138 C139 C140 -9.4(15) . . . . ?
C137 C136 C135 C140 -9.9(17) . . . . ?
C137 C136 C135 C130 180.0(11) . . . . ?
C138 C137 C136 C135 0.5(16) . . . . ?
C138 C137 C136 C141 -176.1(11) . . . . ?
C138 C139 C140 C135 0.5(16) . . . . ?
C138 C139 C140 C143 178.4(10) . . . . ?
C41 C37 C36 C35 -177.0(8) . . . . ?
C136 C137 C138 C142 -177.7(10) . . . . ?
C136 C137 C138 C139 8.8(15) . . . . ?
C129 C130 C135 C136 -84.1(14) . . . . ?
C129 C130 C135 C140 105.7(13) . . . . ?
C129 C130 C131 C132 -1.1(19) . . . . ?
C129 C128 O10 Fe3 179.0(12) . . . 2_756 ?
C129 C134 C133 C132 1.4(18) . . . . ?
C142 C138 C139 C140 177.2(9) . . . . ?
C116 C111 C112 C113 -176.3(8) . . . . ?
C109 C119 C124 C123 -177.0(13) . . . . ?
C109 C119 C124 C127 7(2) . . . . ?
C109 C119 C120 C121 176.6(12) . . . . ?
C109 C119 C120 C125 -10(2) . . . . ?
C109 C108 C107 C106 1.3(18) . . . . ?
C139 C140 C135 C136 9.2(16) . . . . ?
C139 C140 C135 C130 179.4(11) . . . . ?
C118 C115 C114 C113 176.8(8) . . . . ?
C25 C21 C22 C23 177.2(8) . . . . ?
C147 C148 C149 C144 0.6(17) . . . . ?
C147 C148 C149 C152 176.5(10) . . . . ?
C106 C105 C104 C102 178.1(9) . . . . ?
C106 C105 C104 C109 -2.9(14) . . . . ?
C119 C109 C104 C105 -179.6(9) . . . . ?
C119 C109 C104 C102 -0.7(14) . . . . ?
C119 C109 C108 C107 -179.6(10) . . . . ?
C119 C124 C123 C122 -1(2) . . . . ?
C104 C105 C106 C107 0.4(15) . . . . ?
C104 C109 C119 C124 104.3(14) . . . . ?
C104 C109 C119 C120 -79.0(16) . . . . ?
C104 C109 C108 C107 -3.9(17) . . . . ?
O9 C128 O10 Fe3 -1(2) . . . 2_756 ?
C108 C109 C119 C124 -80.0(16) . . . . ?
C108 C109 C119 C120 96.8(14) . . . . ?
C108 C109 C104 C105 4.7(15) . . . . ?
C108 C109 C104 C102 -176.4(10) . . . . ?
C144 C145 C146 C147 3.6(19) . . . . ?
C144 C134 C133 C132 -179.2(11) . . . . ?
C130 C129 C128 O9 58.1(15) . . . . ?
C130 C129 C128 O10 -122.4(12) . . . . ?
C130 C129 C134 C144 179.6(9) . . . . ?
C130 C129 C134 C133 -1.0(15) . . . . ?
C130 C131 C132 C133 2(2) . . . . ?
C145 C144 C134 C129 -88.7(14) . . . . ?
C145 C144 C134 C133 92.0(14) . . . . ?
C145 C144 C149 C148 4.2(18) . . . . ?
C145 C144 C149 C152 -171.8(11) . . . . ?
C135 C130 C131 C132 179.4(12) . . . . ?
C143 C140 C135 C136 -168.7(11) . . . . ?
C143 C140 C135 C130 1.5(17) . . . . ?
C103 C102 C104 C105 -2.0(17) . . . . ?
C103 C102 C104 C109 179.1(12) . . . . ?
C128 C129 C130 C135 -2.4(16) . . . . ?
C128 C129 C130 C131 178.1(11) . . . . ?
C128 C129 C134 C144 2.3(15) . . . . ?
C128 C129 C134 C133 -178.4(10) . . . . ?
C146 C147 C148 C149 -3.3(16) . . . . ?
C134 C129 C130 C135 -179.6(9) . . . . ?
C134 C129 C130 C131 0.9(16) . . . . ?
C134 C129 C128 O9 -124.6(11) . . . . ?
C134 C129 C128 O10 54.8(15) . . . . ?
C134 C144 C145 C146 178.3(11) . . . . ?
C134 C144 C145 C150 1.3(19) . . . . ?
C134 C144 C149 C148 179.6(10) . . . . ?
C134 C144 C149 C152 3.6(17) . . . . ?
C134 C133 C132 C131 -2(2) . . . . ?
Fe3 C102 C104 C105 -177.8(7) . . . . ?
Fe3 C102 C104 C109 3.2(13) . . . . ?
Fe3 O9 C128 C129 163.9(11) . . . . ?
Fe3 O9 C128 O10 -16(2) . . . . ?
C148 C147 C146 C145 1.1(17) . . . . ?
C122 C121 C120 C119 1(2) . . . . ?
C122 C121 C120 C125 -172.0(16) . . . . ?
C151 C147 C146 C145 -179.3(11) . . . . ?
C151 C147 C148 C149 177.2(10) . . . . ?
C124 C119 C120 C121 -7(2) . . . . ?
C124 C119 C120 C125 167.1(15) . . . . ?
C131 C130 C135 C136 95.4(14) . . . . ?
C131 C130 C135 C140 -74.8(15) . . . . ?
C149 C144 C145 C146 -6.2(19) . . . . ?
C149 C144 C145 C150 176.8(13) . . . . ?
C149 C144 C134 C129 95.9(14) . . . . ?
C149 C144 C134 C133 -83.4(14) . . . . ?
C123 C122 C121 C120 4(2) . . . . ?
C141 C136 C135 C140 166.7(11) . . . . ?
C141 C136 C135 C130 -3.4(18) . . . . ?
C121 C122 C123 C124 -4(2) . . . . ?
C126 C122 C123 C124 -177.9(14) . . . . ?
C126 C122 C121 C120 177.4(14) . . . . ?
C120 C119 C124 C123 6(2) . . . . ?
C120 C119 C124 C127 -169.5(14) . . . . ?
C127 C124 C123 C122 175.1(14) . . . . ?
C150 C145 C146 C147 -179.4(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.141 0.394 0.586 190.9 38.5 '0.75 C6H14'
2 -0.141 0.606 0.414 190.9 36.0 '0.75 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.133
_oxdiff_exptl_absorpt_empirical_full_min 0.434
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2334284'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEYLLN
_nottingham_internal_coll_number 17903
_nottingham_internal_coll_client YL/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '20.00, 5.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxyl12
_nottingham_internal_coll_date   06/09/2018
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017-09'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 08/02/2021
_nottingham_internal_process_user pczntc
_nottingham_internal_solution_date 22/07/2022
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 22/07/2022
_nottingham_internal_refinement_user pczntc
_nottingham_internal_self_archive_date 22/07/2022
_nottingham_internal_self_validation_date 28/07/2022
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 Fe O4'
_chemical_formula_sum            'C52 H50 Fe O4'
_chemical_formula_weight         794.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 O4 Fe'
_chemical_oxdiff_usercomment     
'FEYLLN1 #17903 IN A FOMBLIN FILM ON A MICROMOUNT FOR YL/DLK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1688(3)
_cell_length_b                   16.2148(5)
_cell_length_c                   21.5184(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.955(2)
_cell_angle_gamma                90
_cell_volume                     4243.42(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19571
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.9490
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 14 0.1146
0 -2 -14 0.1213
2 6 11 0.1012
5 0 -11 0.0824
7 -1 7 0.0738
2 -10 -4 0.0631
-5 8 -1 0.0736
0 2 14 0.1133
8 -1 -2 0.0541
2 10 1 0.1066
7 5 -1 0.0820
-7 -5 3 0.0501
7 4 2 0.0839
5 -8 2 0.0815
-7 -4 1 0.0492

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1281 1.4111 13.7632 -0.2012 -0.2155 0.9556
0.0777 -2.4134 -13.5943 0.3035 0.0878 -0.9488
1.8635 5.7796 11.0724 -0.6233 0.1509 0.7673
5.0082 0.0645 -11.1120 0.0157 0.6831 -0.7302
6.5415 -1.2107 7.2614 0.0214 0.7942 0.6072
1.6773 -9.9246 -3.6733 0.9456 0.2806 -0.1647
-5.3684 7.6405 -1.1857 -0.6728 -0.7096 -0.2094
0.0742 1.5920 13.7973 -0.2281 -0.0654 0.9714
7.8309 -0.8157 -1.9966 0.0253 0.9989 -0.0393
2.3119 10.0067 1.2348 -0.9718 0.2324 0.0396
7.1222 4.5168 -1.1822 -0.4778 0.8779 -0.0310
-6.9209 -4.5771 3.3353 0.4699 -0.8626 0.1873
7.0726 4.1809 2.3650 -0.4654 0.8564 0.2236
5.3167 -7.5790 2.0561 0.6625 0.6986 0.2702
-7.1454 -4.4836 0.6285 0.4779 -0.8783 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46376
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.280
_diffrn_reflns_theta_min         4.111
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1806
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  34.00   1.00    5.00    --  -38.50  38.00-180.00   84
  2  ω    -65.00  32.00   1.00    5.00    --  -38.50  57.00  60.00   97
  3  ω    -93.00  -2.00   1.00    5.00    --  -38.50 125.00   0.00   91
  4  ω   -112.00  -7.00   1.00    5.00    --  -38.50 -77.00 -90.00  105
  5  ω    -27.00  70.00   1.00    5.00    --   43.13 -57.00 150.00   97
  6  ω     62.00 178.00   1.00   20.00    --  107.38  15.00   0.00  116
  7  ω     37.00 135.00   1.00   20.00    --  107.38 -61.00 150.00   98
  8  ω     33.00  91.00   1.00   20.00    --  107.38 -30.00  60.00   58
  9  ω     27.00 109.00   1.00   20.00    --  107.38 -95.00   0.00   82
 10  ω     36.00 117.00   1.00   20.00    --  107.38-125.00  90.00   81
 11  ω     27.00 109.00   1.00   20.00    --  107.38 -95.00-180.00   82
 12  ω     33.00  91.00   1.00   20.00    --  107.38 -30.00  30.00   58
 13  ω     36.00  98.00   1.00   20.00    --  107.38 -45.00 -30.00   62
 14  ω     33.00  91.00   1.00   20.00    --  107.38 -30.00-180.00   58
 15  ω     36.00  98.00   1.00   20.00    --  107.38 -45.00  60.00   62
 16  ω     33.00  91.00   1.00   20.00    --  107.38 -30.00-150.00   58
 17  ω     36.00 117.00   1.00   20.00    --  107.38-125.00 -90.00   81
 18  ω     27.00 109.00   1.00   20.00    --  107.38 -95.00  90.00   82
 19  ω     27.00 109.00   1.00   20.00    --  107.38 -95.00 -60.00   82
 20  ω     33.00  91.00   1.00   20.00    --  107.38 -30.00-120.00   58
 21  ω     83.00 178.00   1.00   20.00    --  107.38  45.00-150.00   95
 22  ω     16.00 113.00   1.00    5.00    --   43.13  57.00 120.00   97
 23  ω    -27.00  70.00   1.00    5.00    --   43.13 -57.00-120.00   97
 24  ω     16.00 113.00   1.00    5.00    --   43.13  57.00  30.00   97
 25  ω     12.00 117.00   1.00    5.00    --   43.13  77.00 -90.00  105
 26  ω     12.00 117.00   1.00    5.00    --   43.13  77.00  60.00  105
 27  ω     12.00 117.00   1.00    5.00    --   43.13  77.00-180.00  105
 28  ω     62.00 178.00   1.00   20.00    --  107.38  15.00 150.00  116
 29  ω     76.00 140.00   1.00   20.00    --  107.38  77.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080385000
_diffrn_orient_matrix_UB_12      -0.0945690000
_diffrn_orient_matrix_UB_13      -0.0055801000
_diffrn_orient_matrix_UB_21      0.1257877000
_diffrn_orient_matrix_UB_22      -0.0052380000
_diffrn_orient_matrix_UB_23      -0.0048103000
_diffrn_orient_matrix_UB_31      0.0123387000
_diffrn_orient_matrix_UB_32      -0.0076788000
_diffrn_orient_matrix_UB_33      0.0712267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7243
_reflns_number_total             8611
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1297P)²+2.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2232
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C27(H27),
 C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.72486(4) 0.73273(3) 0.37234(2) 0.02569(18) Uani 1 1 d . . . . .
O1 O 0.6898(2) 0.90544(17) 0.40849(12) 0.0416(6) Uani 1 1 d . . . . .
O2 O 0.9655(2) 0.72473(19) 0.39298(12) 0.0404(6) Uani 1 1 d . . . . .
O3 O 0.6927(2) 0.55805(15) 0.40569(13) 0.0425(6) Uani 1 1 d . . . . .
O4 O 0.5371(2) 0.73323(19) 0.28235(12) 0.0426(6) Uani 1 1 d . . . . .
C1 C 0.6551(2) 0.73528(18) 0.46307(14) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.7234(2) 0.73962(19) 0.51769(15) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.6798(3) 0.7476(2) 0.57636(15) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.727894 0.750874 0.611979 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5674(3) 0.7508(2) 0.58349(17) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.537868 0.756716 0.623558 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4989(3) 0.7451(2) 0.53124(17) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.421599 0.746420 0.535884 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5399(3) 0.73753(19) 0.47179(15) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.8464(3) 0.7325(2) 0.51916(15) 0.0325(7) Uani 1 1 d . . . . .
C8 C 0.9141(3) 0.8026(3) 0.51917(16) 0.0421(9) Uani 1 1 d . . . . .
C9 C 1.0284(3) 0.7920(4) 0.51921(18) 0.0554(12) Uani 1 1 d . . . . .
H9 H 1.074667 0.839198 0.518284 0.067 Uiso 1 1 calc R U . . .
C10 C 1.0752(3) 0.7143(4) 0.52056(19) 0.0585(13) Uani 1 1 d . . . . .
C11 C 1.0083(3) 0.6460(4) 0.52660(18) 0.0535(12) Uani 1 1 d . . . . .
H11 H 1.040839 0.592933 0.530880 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8940(3) 0.6534(3) 0.52653(16) 0.0417(9) Uani 1 1 d . . . . .
C13 C 0.8675(4) 0.8886(3) 0.5208(2) 0.0553(11) Uani 1 1 d . . . . .
H13A H 0.897216 0.917538 0.557608 0.083 Uiso 1 1 calc R U . . .
H13B H 0.787223 0.885658 0.522481 0.083 Uiso 1 1 calc R U . . .
H13C H 0.887723 0.918431 0.483251 0.083 Uiso 1 1 calc R U . . .
C14 C 1.1982(4) 0.7043(6) 0.5145(3) 0.088(2) Uani 1 1 d . . . . .
H14A H 1.226611 0.665875 0.546262 0.132 Uiso 1 1 calc R U . . .
H14B H 1.234166 0.758009 0.520086 0.132 Uiso 1 1 calc R U . . .
H14C H 1.213306 0.682673 0.473107 0.132 Uiso 1 1 calc R U . . .
C15 C 0.8265(4) 0.5781(3) 0.5370(2) 0.0538(11) Uani 1 1 d . . . . .
H15A H 0.849591 0.534018 0.509164 0.081 Uiso 1 1 calc R U . . .
H15B H 0.748688 0.590735 0.528482 0.081 Uiso 1 1 calc R U . . .
H15C H 0.836917 0.560077 0.580292 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4521(2) 0.7315(2) 0.42109(15) 0.0281(6) Uani 1 1 d . . . . .
C17 C 0.4085(3) 0.6541(2) 0.40353(16) 0.0328(7) Uani 1 1 d . . . . .
C18 C 0.3234(3) 0.6500(2) 0.35900(16) 0.0363(7) Uani 1 1 d . . . . .
H18 H 0.296846 0.597445 0.345907 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2755(3) 0.7211(3) 0.33285(16) 0.0383(8) Uani 1 1 d . . . . .
C20 C 0.3152(3) 0.7961(3) 0.35361(17) 0.0393(8) Uani 1 1 d . . . . .
H20 H 0.281925 0.844965 0.337544 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4019(3) 0.8033(2) 0.39717(17) 0.0353(7) Uani 1 1 d . . . . .
C22 C 0.4456(3) 0.5756(3) 0.4347(2) 0.0473(9) Uani 1 1 d . . . . .
H22A H 0.507047 0.587329 0.463943 0.071 Uiso 1 1 calc R U . . .
H22B H 0.469356 0.536353 0.403202 0.071 Uiso 1 1 calc R U . . .
H22C H 0.384516 0.551819 0.457207 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1802(3) 0.7159(3) 0.28699(18) 0.0472(10) Uani 1 1 d . . . . .
H23A H 0.185847 0.760178 0.256251 0.071 Uiso 1 1 calc R U . . .
H23B H 0.111350 0.721830 0.308881 0.071 Uiso 1 1 calc R U . . .
H23C H 0.181171 0.662389 0.265870 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4347(4) 0.8895(3) 0.4193(3) 0.0543(11) Uani 1 1 d . . . . .
H24A H 0.492322 0.885281 0.452120 0.081 Uiso 1 1 calc R U . . .
H24B H 0.370485 0.917532 0.435670 0.081 Uiso 1 1 calc R U . . .
H24C H 0.462489 0.921162 0.384345 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8091(2) 0.73517(19) 0.28504(14) 0.0244(6) Uani 1 1 d . . . . .
C26 C 0.8401(2) 0.66150(19) 0.25429(14) 0.0265(6) Uani 1 1 d . . . . .
C27 C 0.9078(3) 0.6642(2) 0.20306(15) 0.0299(6) Uani 1 1 d . . . . .
H27 H 0.927420 0.613989 0.183542 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9468(3) 0.7374(2) 0.18013(16) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.994292 0.738084 0.145996 0.037 Uiso 1 1 calc R U . . .
C29 C 0.9150(3) 0.8099(2) 0.20810(15) 0.0299(6) Uani 1 1 d . . . . .
H29 H 0.939568 0.860965 0.191897 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8478(3) 0.81045(19) 0.25957(14) 0.0268(6) Uani 1 1 d . . . . .
C31 C 0.7994(3) 0.57652(19) 0.27069(14) 0.0280(6) Uani 1 1 d . . . . .
C32 C 0.8645(3) 0.5224(2) 0.30705(16) 0.0337(7) Uani 1 1 d . . . . .
C33 C 0.8209(3) 0.4453(2) 0.32229(17) 0.0367(7) Uani 1 1 d . . . . .
H33 H 0.864149 0.408959 0.347641 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7174(3) 0.4202(2) 0.30181(17) 0.0367(7) Uani 1 1 d . . . . .
C35 C 0.6585(3) 0.4721(2) 0.26112(17) 0.0354(7) Uani 1 1 d . . . . .
H35 H 0.589362 0.454429 0.244167 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6986(3) 0.5492(2) 0.24478(15) 0.0314(7) Uani 1 1 d . . . . .
C37 C 0.9789(3) 0.5442(3) 0.3302(2) 0.0461(9) Uani 1 1 d . . . . .
H37A H 0.990582 0.523896 0.372793 0.069 Uiso 1 1 calc R U . . .
H37B H 0.988035 0.604286 0.329623 0.069 Uiso 1 1 calc R U . . .
H37C H 1.032641 0.518761 0.303241 0.069 Uiso 1 1 calc R U . . .
C38 C 0.6677(4) 0.3407(2) 0.3230(2) 0.0476(9) Uani 1 1 d . . . . .
H38A H 0.612573 0.352300 0.353980 0.071 Uiso 1 1 calc R U . . .
H38B H 0.725466 0.305452 0.341538 0.071 Uiso 1 1 calc R U . . .
H38C H 0.632622 0.312376 0.287303 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6373(3) 0.5981(2) 0.19549(18) 0.0392(8) Uani 1 1 d . . . . .
H39A H 0.643659 0.657080 0.205023 0.059 Uiso 1 1 calc R U . . .
H39B H 0.559628 0.582096 0.194297 0.059 Uiso 1 1 calc R U . . .
H39C H 0.668696 0.587149 0.154969 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8190(3) 0.8941(2) 0.28305(15) 0.0303(6) Uani 1 1 d . . . . .
C41 C 0.7211(3) 0.9315(2) 0.26077(17) 0.0349(7) Uani 1 1 d . . . . .
C42 C 0.6921(4) 1.0081(2) 0.28440(19) 0.0432(9) Uani 1 1 d . . . . .
H42 H 0.625890 1.033516 0.269647 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7574(4) 1.0481(2) 0.3289(2) 0.0492(10) Uani 1 1 d . . . . .
C44 C 0.8579(4) 1.0145(2) 0.34553(19) 0.0451(9) Uani 1 1 d . . . . .
H44 H 0.905468 1.044034 0.373478 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8924(3) 0.9381(2) 0.32258(16) 0.0366(7) Uani 1 1 d . . . . .
C46 C 0.6509(3) 0.8925(2) 0.20947(18) 0.0413(8) Uani 1 1 d . . . . .
H46A H 0.578578 0.919172 0.207364 0.062 Uiso 1 1 calc R U . . .
H46B H 0.641886 0.833578 0.218117 0.062 Uiso 1 1 calc R U . . .
H46C H 0.686614 0.899423 0.169683 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7191(5) 1.1269(3) 0.3586(3) 0.0675(14) Uani 1 1 d . . . . .
H47A H 0.683157 1.113992 0.397523 0.101 Uiso 1 1 calc R U . . .
H47B H 0.666764 1.155081 0.330226 0.101 Uiso 1 1 calc R U . . .
H47C H 0.782427 1.162906 0.367428 0.101 Uiso 1 1 calc R U . . .
C48 C 1.0058(3) 0.9073(3) 0.34050(19) 0.0452(9) Uani 1 1 d . . . . .
H48A H 1.010451 0.848188 0.331523 0.068 Uiso 1 1 calc R U . . .
H48B H 1.020335 0.916604 0.385024 0.068 Uiso 1 1 calc R U . . .
H48C H 1.060292 0.937076 0.316636 0.068 Uiso 1 1 calc R U . . .
C49 C 0.7091(3) 0.8410(2) 0.38997(15) 0.0304(6) Uani 1 1 d . . . . .
C50 C 0.8721(3) 0.7294(2) 0.39019(15) 0.0311(7) Uani 1 1 d . . . . .
C51 C 0.7077(3) 0.6241(2) 0.38925(15) 0.0347(7) Uani 1 1 d . . . . .
C52 C 0.6048(3) 0.7329(2) 0.31976(16) 0.0325(7) 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 C1 2.156(3) . ?
Fe1 C25 2.171(3) . ?
Fe1 C49 1.808(3) . ?
Fe1 C50 1.821(3) . ?
Fe1 C51 1.812(4) . ?
Fe1 C52 1.817(4) . ?
O1 C49 1.145(4) . ?
O2 C50 1.138(4) . ?
O3 C51 1.145(5) . ?
O4 C52 1.132(5) . ?
C1 C2 1.418(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.500(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(5) . ?
C6 C16 1.504(4) . ?
C7 C8 1.404(5) . ?
C7 C12 1.414(6) . ?
C8 C9 1.401(6) . ?
C8 C13 1.505(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(9) . ?
C10 C11 1.383(8) . ?
C10 C14 1.515(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C12 C15 1.493(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.410(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.500(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C19 C20 1.377(6) . ?
C19 C23 1.499(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C24 1.527(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.423(4) . ?
C25 C30 1.425(4) . ?
C26 C27 1.399(5) . ?
C26 C31 1.510(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(5) . ?
C30 C40 1.493(4) . ?
C31 C32 1.403(4) . ?
C31 C36 1.402(5) . ?
C32 C33 1.401(5) . ?
C32 C37 1.505(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(6) . ?
C34 C35 1.395(5) . ?
C34 C38 1.502(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C36 C39 1.502(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(5) . ?
C40 C45 1.408(5) . ?
C41 C42 1.392(5) . ?
C41 C46 1.511(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(7) . ?
C43 C44 1.374(7) . ?
C43 C47 1.511(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(5) . ?
C45 C48 1.504(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 Fe1 C25 174.58(11) . . ?
C49 Fe1 C1 75.13(13) . . ?
C49 Fe1 C25 102.74(13) . . ?
C49 Fe1 C50 95.47(15) . . ?
C49 Fe1 C51 152.64(15) . . ?
C49 Fe1 C52 92.31(15) . . ?
C50 Fe1 C1 103.00(13) . . ?
C50 Fe1 C25 72.10(13) . . ?
C51 Fe1 C1 77.60(13) . . ?
C51 Fe1 C25 104.62(13) . . ?
C51 Fe1 C50 92.75(15) . . ?
C51 Fe1 C52 91.77(16) . . ?
C52 Fe1 C1 103.35(13) . . ?
C52 Fe1 C25 81.63(13) . . ?
C52 Fe1 C50 153.63(15) . . ?
C2 C1 Fe1 120.9(2) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Fe1 122.7(2) . . ?
C1 C2 C7 124.7(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 C7 113.5(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C16 125.6(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C16 113.8(3) . . ?
C8 C7 C2 121.6(3) . . ?
C8 C7 C12 119.7(3) . . ?
C12 C7 C2 118.4(3) . . ?
C7 C8 C13 121.8(3) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C13 119.2(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C14 120.1(6) . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 C14 120.6(6) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C15 122.3(3) . . ?
C11 C12 C7 118.9(4) . . ?
C11 C12 C15 118.8(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 120.2(3) . . ?
C21 C16 C6 120.1(3) . . ?
C21 C16 C17 119.0(3) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C22 118.2(3) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C23 121.4(4) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C23 121.1(4) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(4) . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C24 122.6(3) . . ?
C20 C21 C16 119.2(3) . . ?
C20 C21 C24 118.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Fe1 121.8(2) . . ?
C26 C25 C30 116.4(3) . . ?
C30 C25 Fe1 121.4(2) . . ?
C25 C26 C31 124.3(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 C31 114.8(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.2(3) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C40 124.3(3) . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 C40 115.1(3) . . ?
C32 C31 C26 121.1(3) . . ?
C36 C31 C26 119.0(3) . . ?
C36 C31 C32 119.7(3) . . ?
C31 C32 C37 122.5(3) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C37 119.1(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 117.8(3) . . ?
C33 C34 C38 121.9(3) . . ?
C35 C34 C38 120.3(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C39 121.4(3) . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 C39 118.9(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C30 118.9(3) . . ?
C41 C40 C45 120.0(3) . . ?
C45 C40 C30 120.9(3) . . ?
C40 C41 C46 121.3(3) . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 C46 119.7(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C47 120.7(5) . . ?
C44 C43 C42 118.6(4) . . ?
C44 C43 C47 120.6(4) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.2(4) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C48 123.0(3) . . ?
C44 C45 C40 117.9(4) . . ?
C44 C45 C48 119.1(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 Fe1 169.5(3) . . ?
O2 C50 Fe1 170.6(3) . . ?
O3 C51 Fe1 172.9(3) . . ?
O4 C52 Fe1 173.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 175.1(2) . . . . ?
Fe1 C1 C2 C7 -7.8(4) . . . . ?
Fe1 C1 C6 C5 -175.4(2) . . . . ?
Fe1 C1 C6 C16 5.3(4) . . . . ?
Fe1 C25 C26 C27 -170.8(2) . . . . ?
Fe1 C25 C26 C31 12.8(4) . . . . ?
Fe1 C25 C30 C29 171.0(2) . . . . ?
Fe1 C25 C30 C40 -10.8(4) . . . . ?
C1 Fe1 C49 O1 -11.4(17) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C7 C8 95.7(4) . . . . ?
C1 C2 C7 C12 -90.2(4) . . . . ?
C1 C6 C16 C17 91.0(4) . . . . ?
C1 C6 C16 C21 -98.1(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C1 C6 C16 -178.3(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C7 C8 C9 -178.6(3) . . . . ?
C2 C7 C8 C13 2.9(5) . . . . ?
C2 C7 C12 C11 178.6(3) . . . . ?
C2 C7 C12 C15 -4.1(5) . . . . ?
C3 C2 C7 C8 -86.9(4) . . . . ?
C3 C2 C7 C12 87.1(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C16 179.5(3) . . . . ?
C5 C6 C16 C17 -88.4(4) . . . . ?
C5 C6 C16 C21 82.4(4) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C6 C1 C2 C7 175.7(3) . . . . ?
C6 C16 C17 C18 176.5(3) . . . . ?
C6 C16 C17 C22 1.0(5) . . . . ?
C6 C16 C21 C20 -175.2(3) . . . . ?
C6 C16 C21 C24 1.7(5) . . . . ?
C7 C2 C3 C4 -176.8(3) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 C7 C12 C11 -7.2(5) . . . . ?
C8 C7 C12 C15 170.1(3) . . . . ?
C8 C9 C10 C11 -4.8(6) . . . . ?
C8 C9 C10 C14 174.2(4) . . . . ?
C9 C10 C11 C12 5.0(6) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C10 C11 C12 C15 -176.4(4) . . . . ?
C12 C7 C8 C9 7.4(5) . . . . ?
C12 C7 C8 C13 -171.0(3) . . . . ?
C13 C8 C9 C10 177.1(4) . . . . ?
C14 C10 C11 C12 -174.0(4) . . . . ?
C16 C17 C18 C19 -3.1(5) . . . . ?
C17 C16 C21 C20 -4.3(5) . . . . ?
C17 C16 C21 C24 172.6(4) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C17 C18 C19 C23 -177.1(3) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C19 C20 C21 C16 0.3(6) . . . . ?
C19 C20 C21 C24 -176.8(4) . . . . ?
C21 C16 C17 C18 5.6(5) . . . . ?
C21 C16 C17 C22 -169.9(3) . . . . ?
C22 C17 C18 C19 172.6(3) . . . . ?
C23 C19 C20 C21 178.6(3) . . . . ?
C25 Fe1 C49 O1 173.7(17) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C25 C26 C31 C32 -100.4(4) . . . . ?
C25 C26 C31 C36 84.8(4) . . . . ?
C25 C30 C40 C41 -85.4(4) . . . . ?
C25 C30 C40 C45 100.1(4) . . . . ?
C26 C25 C30 C29 -1.7(4) . . . . ?
C26 C25 C30 C40 176.4(3) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C26 C31 C32 C33 178.1(3) . . . . ?
C26 C31 C32 C37 -1.8(5) . . . . ?
C26 C31 C36 C35 -177.9(3) . . . . ?
C26 C31 C36 C39 7.5(5) . . . . ?
C27 C26 C31 C32 83.0(4) . . . . ?
C27 C26 C31 C36 -91.8(4) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C28 C29 C30 C40 -178.5(3) . . . . ?
C29 C30 C40 C41 92.9(4) . . . . ?
C29 C30 C40 C45 -81.6(4) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C30 C25 C26 C31 -174.4(3) . . . . ?
C30 C40 C41 C42 177.6(3) . . . . ?
C30 C40 C41 C46 -5.9(5) . . . . ?
C30 C40 C45 C44 -176.8(3) . . . . ?
C30 C40 C45 C48 3.9(5) . . . . ?
C31 C26 C27 C28 176.4(3) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C31 C36 C35 7.3(5) . . . . ?
C32 C31 C36 C39 -167.3(3) . . . . ?
C32 C33 C34 C35 4.4(5) . . . . ?
C32 C33 C34 C38 -174.5(3) . . . . ?
C33 C34 C35 C36 -4.4(5) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C34 C35 C36 C39 173.3(3) . . . . ?
C36 C31 C32 C33 -7.2(5) . . . . ?
C36 C31 C32 C37 172.9(3) . . . . ?
C37 C32 C33 C34 -178.8(3) . . . . ?
C38 C34 C35 C36 174.6(3) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C40 C45 C44 8.8(5) . . . . ?
C41 C40 C45 C48 -170.6(3) . . . . ?
C41 C42 C43 C44 6.1(6) . . . . ?
C41 C42 C43 C47 -173.8(4) . . . . ?
C42 C43 C44 C45 -5.1(6) . . . . ?
C43 C44 C45 C40 -2.3(5) . . . . ?
C43 C44 C45 C48 177.1(4) . . . . ?
C45 C40 C41 C42 -7.9(5) . . . . ?
C45 C40 C41 C46 168.7(3) . . . . ?
C46 C41 C42 C43 -176.3(4) . . . . ?
C47 C43 C44 C45 174.9(4) . . . . ?
C50 Fe1 C49 O1 -113.4(17) . . . . ?
C51 Fe1 C49 O1 -6.6(19) . . . . ?
C52 Fe1 C49 O1 91.8(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2334290'
loop_
_audit_author_name
_audit_author_address
'Nathan Coles'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEYLLO
_nottingham_internal_coll_number 17907
_nottingham_internal_coll_client YL/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '12.00, 3.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxyl12
_nottingham_internal_coll_date   07/09/2018
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 07/09/2018
_nottingham_internal_process_user pcxyl12
_nottingham_internal_solution_date 14/12/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 14/12/2023
_nottingham_internal_refinement_user pczntc/pczspa
_nottingham_internal_self_archive_date 14/12/2023
_nottingham_internal_self_validation_date 14/12/2023
_nottingham_internal_self_validation_user pczntc
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
The compound shows disorder about the cyclobutenone core
with the disordered components freely refining to sum unity 
with values of 0.46(1) and 0.54(1), respectively. To model the 
disorder, geometric similarity restraints were applied to all 
chemically identical 1,2 and 1,3 distances of the two disordered 
components (SAME). Bonds C4A-C3A and C4B-C3B were restrained to 
a distance of 1.56 %A based on similar moieties with the CCDC 
(DFIX, esd 0.02 %A). Bonds C3A-C2A and C3B-C2B were restrained 
to a distance of 1.53 %A bas ed on similar moieties in the CCDC
(DFIX, esd 0.02 %A). Same distance restraints were employed to 
the following C-Ar bonds C6A C11, C6B C41, C41 C3A, C3B C11 
(SADI). Rigid bond and similarity restraints were applied to all 
isotropic and anisotropic displacement parameters in the structure 
(RIGU, SIMU). The oxygen bound to the Fe (O1A/O1B) was split but 
constrained to have the same coordinates (EXYZ) and thermal 
parameters (EADP). 

All hydrogen atoms except were observed in the electron density 
map before being geometrically placed and refined using a riding 
model. 

Disordered solvent molecules could not be sensibly modelled, 
so the structure was treated with PLATON SQUEEZE 
(P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201). 
A total of 101 electrons were accounted from the P-1 cell 
equating to 1 iso-hexane molecule (C6H14) per asymmetric unit, 
which have been included in the unit cell contents and 
calculation of derived parameters. 
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H76 Fe O4, 1[C6H14]'
_chemical_formula_sum            'C83 H90 Fe O4'
_chemical_formula_weight         1207.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C83 H64 O4 Fe'
_chemical_oxdiff_usercomment     
'FEYLLO  GVB-1590 IN FOMBLIN FILM ON MICROMOUNT FOR HMH/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1282(3)
_cell_length_b                   14.9679(3)
_cell_length_c                   20.5823(5)
_cell_angle_alpha                102.728(2)
_cell_angle_beta                 99.634(2)
_cell_angle_gamma                107.973(2)
_cell_volume                     3353.35(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15319
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.4430
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 7 0.1113
7 0 -6 0.1173
3 -10 5 0.1998
-3 10 -5 0.2434
-1 0 13 0.0728
1 -1 -13 0.0429
0 0 13 0.0672

_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.9968 -0.0009 6.9851 0.8833 0.4160 0.1241
6.9967 0.0010 -5.9855 -0.8306 -0.4733 -0.1090
2.9983 -9.9941 5.0007 -0.1185 -0.0777 1.0357
-2.9983 9.9941 -5.0007 0.1185 0.0777 -1.0357
-1.0013 0.0004 12.9932 0.7581 -0.6287 0.1982
1.0014 -0.9998 -12.9934 -0.7742 0.6846 -0.1013
-0.0019 0.0005 12.9949 0.6846 -0.7455 0.1955

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.625
_diffrn_reflns_theta_min         3.243
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -46.00   1.00    3.00    --  -42.83 125.00-180.00   37
  2  ω    -46.00   7.00   1.00    3.00    --  -42.83  38.00-180.00   53
  3  ω    -49.00  30.00   1.00    3.00    --  -42.83  38.00   0.00   79
  4  ω   -120.00  -6.00   1.00    3.00    --  -42.83 -19.00-180.00  114
  5  ω      7.00  78.00   1.00    3.00    --   42.83 -99.00  90.00   71
  6  ω     32.00  80.00   1.00   12.00    --  106.43 -30.00-120.00   48
  7  ω     82.00 168.00   1.00   12.00    --  106.43  45.00  60.00   86
  8  ω     32.00  77.00   1.00   12.00    --  106.43 -30.00 -60.00   45
  9  ω    124.00 170.00   1.00   12.00    --  106.43 125.00 -90.00   46
 10  ω     35.00  82.00   1.00   12.00    --  106.43 -30.00-180.00   47
 11  ω     85.00 113.00   1.00   12.00    --  106.43-112.00  86.00   28
 12  ω     38.00  79.00   1.00   12.00    --  106.43-125.00  30.00   41
 13  ω     41.00  67.00   1.00   12.00    --  106.43-125.00-120.00   26
 14  ω     89.00 115.00   1.00   12.00    --  106.43-125.00-120.00   26
 15  ω     52.00 131.00   1.00   12.00    --  106.43 -77.00   0.00   79
 16  ω     27.00 124.00   1.00   12.00    --  106.43 -15.00  90.00   97
 17  ω     90.00 117.00   1.00   12.00    --  106.43  30.00 120.00   27
 18  ω    124.00 177.00   1.00   12.00    --  106.43  30.00 120.00   53
 19  ω     64.00 113.00   1.00   12.00    --  106.43-125.00   0.00   49
 20  ω     34.00 132.00   1.00   12.00    --  106.43 -77.00-180.00   98
 21  ω     33.00  90.00   1.00   12.00    --  106.43 -30.00  30.00   57
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0736575000
_diffrn_orient_matrix_UB_12      0.0161103000
_diffrn_orient_matrix_UB_13      0.0526704000
_diffrn_orient_matrix_UB_21      -0.1167323000
_diffrn_orient_matrix_UB_22      -0.0559551000
_diffrn_orient_matrix_UB_23      -0.0573805000
_diffrn_orient_matrix_UB_31      -0.0027016000
_diffrn_orient_matrix_UB_32      -0.0969166000
_diffrn_orient_matrix_UB_33      0.0150455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12829
_reflns_number_total             13303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13303
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+0.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1095
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O1A, O1B}
3. Restrained distances
 C4A-C3A = C4B-C3B
 1.56 with sigma of 0.02
 C3A-C2A = C3B-C2B
 1.53 with sigma of 0.02
 C6A-C11 \\sim C6B-C41
 with sigma of 0.02
 C41-C3A \\sim C3B-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1A \\sim C2A \\sim C3A \\sim C4A \\sim O5A \\sim C6A \\sim O1B \\sim C2B \\sim
C3B \\sim C4B \\sim O5B \\sim C6B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O1A) = Uanis(O1B)
5. Rigid body (RIGU) restrains
 O1A, C2A, C3A, C4A, O5A, C6A, O1B, C2B, C3B, C4B, O5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1A, C2A, C3A, C4A, O5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, C2B, C3B, C4B, O5B, C6B}
7. Others
 Sof(O1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(O5B)=Sof(C6B)=1-FVAR(1)
 Sof(O1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(O5A)=Sof(C6A)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C3A(H3A), C3B(H3B)
8.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35),
 C43(H43), C44(H44), C45(H45), C53(H53), C55(H55), C63(H63), C65(H65), C73(H73),
  C74(H74), C75(H75), C83(H83), C85(H85), C93(H93), C95(H95)
8.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.30526(2) 0.73850(2) 0.73936(2) 0.02660(7) Uani 1 1 d . . . . .
O1A O 0.23378(9) 0.60256(7) 0.70002(5) 0.0268(2) Uani 0.461(14) 1 d D U P A 1
C2A C 0.2299(11) 0.5242(9) 0.7190(10) 0.0219(14) Uani 0.461(14) 1 d D U P A 1
C3A C 0.3416(6) 0.4975(5) 0.7429(4) 0.0202(11) Uani 0.461(14) 1 d D U P A 1
H3A H 0.387153 0.544117 0.789435 0.024 Uiso 0.461(14) 1 calc R U P A 1
C4A C 0.2426(12) 0.4093(7) 0.7540(5) 0.0220(14) Uani 0.461(14) 1 d D U P A 1
O5A O 0.2491(18) 0.3404(9) 0.7730(7) 0.0308(18) Uani 0.461(14) 1 d D U P A 1
C6A C 0.1542(6) 0.4544(5) 0.7398(4) 0.0228(11) Uani 0.461(14) 1 d D U P A 1
O1B O 0.23378(9) 0.60256(7) 0.70002(5) 0.0268(2) Uani 0.539(14) 1 d D U P A 2
C2B C 0.2413(10) 0.5264(7) 0.7164(9) 0.0237(13) Uani 0.539(14) 1 d D U P A 2
C3B C 0.1327(5) 0.4389(4) 0.7187(4) 0.0205(9) Uani 0.539(14) 1 d D U P A 2
H3B H 0.087862 0.400232 0.670126 0.025 Uiso 0.539(14) 1 calc R U P A 2
C4B C 0.2378(10) 0.4019(6) 0.7391(4) 0.0224(12) Uani 0.539(14) 1 d D U P A 2
O5B O 0.2396(15) 0.3314(8) 0.7576(6) 0.0319(17) Uani 0.539(14) 1 d D U P A 2
C6B C 0.3224(6) 0.4813(5) 0.7229(4) 0.0237(10) Uani 0.539(14) 1 d D U P A 2
C11 C 0.04114(12) 0.44439(10) 0.76000(7) 0.0223(3) Uani 1 1 d D . . . .
C12 C -0.06084(12) 0.35779(10) 0.74254(7) 0.0246(3) Uani 1 1 d . . . . .
C13 C -0.15324(13) 0.35575(11) 0.77494(8) 0.0313(3) Uani 1 1 d . . . . .
H13 H -0.221094 0.296973 0.763165 0.038 Uiso 1 1 calc R U . . .
C14 C -0.14799(15) 0.43777(12) 0.82396(9) 0.0360(3) Uani 1 1 d . . . . .
H14 H -0.211533 0.435391 0.845760 0.043 Uiso 1 1 calc R U . . .
C15 C -0.04928(15) 0.52318(12) 0.84084(8) 0.0334(3) Uani 1 1 d . . . . .
H15 H -0.045833 0.579967 0.873976 0.040 Uiso 1 1 calc R U . . .
C16 C 0.04542(13) 0.52721(10) 0.80991(7) 0.0257(3) Uani 1 1 d . . . . .
C21 C -0.07730(12) 0.26632(10) 0.68837(7) 0.0256(3) Uani 1 1 d . . . . .
C22 C -0.12490(14) 0.25663(11) 0.61922(7) 0.0299(3) Uani 1 1 d . . . . .
C23 C -0.15122(13) 0.16764(11) 0.56991(7) 0.0304(3) Uani 1 1 d . . . . .
H23 H -0.183517 0.160970 0.522996 0.036 Uiso 1 1 calc R U . . .
C24 C -0.13153(13) 0.08833(11) 0.58744(8) 0.0297(3) Uani 1 1 d . . . . .
C25 C -0.08324(13) 0.09994(11) 0.65599(8) 0.0297(3) Uani 1 1 d . . . . .
H25 H -0.068737 0.046425 0.668555 0.036 Uiso 1 1 calc R U . . .
C26 C -0.05521(13) 0.18758(10) 0.70717(7) 0.0272(3) Uani 1 1 d . . . . .
C27 C -0.14933(19) 0.34025(13) 0.59802(9) 0.0439(4) Uani 1 1 d . . . . .
H27A H -0.198152 0.364002 0.625914 0.066 Uiso 1 1 calc R U . . .
H27B H -0.192454 0.317444 0.549265 0.066 Uiso 1 1 calc R U . . .
H27C H -0.073253 0.393687 0.605106 0.066 Uiso 1 1 calc R U . . .
C28 C -0.16259(16) -0.00785(12) 0.53337(9) 0.0392(4) Uani 1 1 d . . . . .
H28A H -0.229717 -0.016078 0.495835 0.059 Uiso 1 1 calc R U . . .
H28B H -0.185333 -0.061878 0.553893 0.059 Uiso 1 1 calc R U . . .
H28C H -0.092932 -0.008117 0.515224 0.059 Uiso 1 1 calc R U . . .
C29 C -0.00365(15) 0.19629(12) 0.78122(8) 0.0338(3) Uani 1 1 d . . . . .
H29A H 0.075846 0.248179 0.798119 0.051 Uiso 1 1 calc R U . . .
H29B H 0.003212 0.133778 0.784441 0.051 Uiso 1 1 calc R U . . .
H29C H -0.056505 0.212569 0.809210 0.051 Uiso 1 1 calc R U . . .
C31 C 0.15071(13) 0.62147(10) 0.83346(7) 0.0257(3) Uani 1 1 d . . . . .
C32 C 0.14092(13) 0.70297(10) 0.81317(7) 0.0267(3) Uani 1 1 d . . . . .
C33 C 0.23861(14) 0.79223(11) 0.83777(7) 0.0299(3) Uani 1 1 d . . . . .
H33 H 0.232762 0.847159 0.823516 0.036 Uiso 1 1 calc R U . . .
C34 C 0.34532(14) 0.80200(11) 0.88324(8) 0.0321(3) Uani 1 1 d . . . . .
C35 C 0.35209(14) 0.71975(12) 0.90147(7) 0.0322(3) Uani 1 1 d . . . . .
H35 H 0.424355 0.724705 0.930874 0.039 Uiso 1 1 calc R U . . .
C36 C 0.25667(14) 0.62985(11) 0.87824(7) 0.0291(3) Uani 1 1 d . . . . .
C37 C 0.02682(15) 0.69672(12) 0.76642(8) 0.0358(3) Uani 1 1 d . . . . .
H37A H -0.000145 0.638235 0.726685 0.054 Uiso 1 1 calc R U . . .
H37B H 0.041892 0.755391 0.750475 0.054 Uiso 1 1 calc R U . . .
H37C H -0.035273 0.692469 0.791786 0.054 Uiso 1 1 calc R U . . .
C38 C 0.44633(17) 0.89948(13) 0.91405(9) 0.0457(4) Uani 1 1 d . . . . .
H38A H 0.493867 0.912221 0.880756 0.069 Uiso 1 1 calc R U . . .
H38B H 0.497446 0.898349 0.955891 0.069 Uiso 1 1 calc R U . . .
H38C H 0.413506 0.951417 0.925593 0.069 Uiso 1 1 calc R U . . .
C39 C 0.26909(17) 0.54618(13) 0.90458(9) 0.0422(4) Uani 1 1 d . . . . .
H39A H 0.251065 0.553061 0.949693 0.063 Uiso 1 1 calc R U . . .
H39B H 0.351254 0.547290 0.908951 0.063 Uiso 1 1 calc R U . . .
H39C H 0.213033 0.483799 0.872209 0.063 Uiso 1 1 calc R U . . .
C41 C 0.43336(12) 0.48769(9) 0.70163(7) 0.0229(3) Uani 1 1 d D . . . .
C42 C 0.54992(13) 0.51558(10) 0.74358(7) 0.0274(3) Uani 1 1 d . . . . .
C43 C 0.64258(14) 0.50898(14) 0.71311(9) 0.0404(4) Uani 1 1 d . . . . .
H43 H 0.720859 0.526805 0.741456 0.049 Uiso 1 1 calc R U . . .
C44 C 0.62256(17) 0.47693(16) 0.64230(10) 0.0468(4) Uani 1 1 d . . . . .
H44 H 0.686525 0.472794 0.622202 0.056 Uiso 1 1 calc R U . . .
C45 C 0.50853(17) 0.45094(14) 0.60103(8) 0.0408(4) Uani 1 1 d . . . . .
H45 H 0.494883 0.429707 0.552387 0.049 Uiso 1 1 calc R U . . .
C46 C 0.41349(13) 0.45544(11) 0.62966(7) 0.0285(3) Uani 1 1 d . . . . .
C51 C 0.57876(13) 0.55492(11) 0.82044(8) 0.0311(3) Uani 1 1 d . . . . .
C52 C 0.57478(14) 0.49220(11) 0.86203(8) 0.0314(3) Uani 1 1 d . . . . .
C53 C 0.60656(15) 0.53229(12) 0.93355(8) 0.0356(3) Uani 1 1 d . . . . .
H53 H 0.602974 0.489585 0.961761 0.043 Uiso 1 1 calc R U . . .
C54 C 0.64324(16) 0.63258(13) 0.96473(8) 0.0390(4) Uani 1 1 d . . . . .
C55 C 0.64688(17) 0.69327(12) 0.92236(9) 0.0421(4) Uani 1 1 d . . . . .
H55 H 0.671776 0.762046 0.942773 0.051 Uiso 1 1 calc R U . . .
C56 C 0.61516(16) 0.65653(12) 0.85076(9) 0.0396(4) Uani 1 1 d . . . . .
C57 C 0.53469(15) 0.38274(11) 0.83118(9) 0.0358(3) Uani 1 1 d . . . . .
H57A H 0.447358 0.355275 0.813319 0.054 Uiso 1 1 calc R U . . .
H57B H 0.558244 0.353168 0.866628 0.054 Uiso 1 1 calc R U . . .
H57C H 0.572394 0.368597 0.793535 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6779(2) 0.67402(15) 1.04220(9) 0.0529(5) Uani 1 1 d . . . . .
H58A H 0.658939 0.620130 1.063110 0.079 Uiso 1 1 calc R U . . .
H58B H 0.633162 0.716487 1.055659 0.079 Uiso 1 1 calc R U . . .
H58C H 0.764020 0.712325 1.058078 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6196(2) 0.72550(14) 0.80682(11) 0.0572(6) Uani 1 1 d . . . . .
H59A H 0.677769 0.721715 0.779495 0.086 Uiso 1 1 calc R U . . .
H59B H 0.643786 0.792786 0.836512 0.086 Uiso 1 1 calc R U . . .
H59C H 0.540187 0.706749 0.775941 0.086 Uiso 1 1 calc R U . . .
C61 C 0.29265(13) 0.42648(10) 0.58135(7) 0.0282(3) Uani 1 1 d . . . . .
C62 C 0.20932(15) 0.33054(11) 0.56459(7) 0.0314(3) Uani 1 1 d . . . . .
C63 C 0.10031(14) 0.30427(11) 0.51679(7) 0.0323(3) Uani 1 1 d . . . . .
H63 H 0.043316 0.239720 0.505994 0.039 Uiso 1 1 calc R U . . .
C64 C 0.07253(13) 0.36979(12) 0.48445(7) 0.0314(3) Uani 1 1 d . . . . .
C65 C 0.15616(14) 0.46399(11) 0.50179(7) 0.0305(3) Uani 1 1 d . . . . .
H65 H 0.138204 0.509660 0.480332 0.037 Uiso 1 1 calc R U . . .
C66 C 0.26584(13) 0.49386(11) 0.54976(7) 0.0285(3) Uani 1 1 d . . . . .
C67 C 0.2366(2) 0.25425(12) 0.59483(9) 0.0471(4) Uani 1 1 d . . . . .
H67A H 0.279600 0.222360 0.567036 0.071 Uiso 1 1 calc R U . . .
H67B H 0.161486 0.204990 0.594946 0.071 Uiso 1 1 calc R U . . .
H67C H 0.286383 0.285867 0.642131 0.071 Uiso 1 1 calc R U . . .
C68 C -0.04304(16) 0.33771(15) 0.43009(9) 0.0435(4) Uani 1 1 d . . . . .
H68A H -0.038913 0.294387 0.388000 0.065 Uiso 1 1 calc R U . . .
H68B H -0.055561 0.395478 0.420207 0.065 Uiso 1 1 calc R U . . .
H68C H -0.109812 0.302384 0.446702 0.065 Uiso 1 1 calc R U . . .
C69 C 0.35330(15) 0.59738(12) 0.56582(9) 0.0372(3) Uani 1 1 d . . . . .
H69A H 0.410272 0.598401 0.537131 0.056 Uiso 1 1 calc R U . . .
H69B H 0.396874 0.620815 0.614523 0.056 Uiso 1 1 calc R U . . .
H69C H 0.309549 0.640146 0.556244 0.056 Uiso 1 1 calc R U . . .
C71 C 0.43116(13) 0.98375(10) 0.69260(7) 0.0262(3) Uani 1 1 d . . . . .
C72 C 0.37597(14) 1.05213(11) 0.71049(8) 0.0292(3) Uani 1 1 d . . . . .
C73 C 0.41635(16) 1.14097(11) 0.69496(8) 0.0359(3) Uani 1 1 d . . . . .
H73 H 0.379421 1.187859 0.705972 0.043 Uiso 1 1 calc R U . . .
C74 C 0.51005(16) 1.16112(12) 0.66354(9) 0.0395(4) Uani 1 1 d . . . . .
H74 H 0.536136 1.221412 0.652602 0.047 Uiso 1 1 calc R U . . .
C75 C 0.56610(15) 1.09411(12) 0.64793(8) 0.0351(3) Uani 1 1 d . . . . .
H75 H 0.631262 1.109386 0.627231 0.042 Uiso 1 1 calc R U . . .
C76 C 0.52736(13) 1.00431(10) 0.66243(7) 0.0279(3) Uani 1 1 d . . . . .
C77 C 0.38517(12) 0.88668(10) 0.70720(7) 0.0244(3) Uani 1 1 d . . . . .
O78 O 0.29148(11) 0.82000(8) 0.66892(6) 0.0393(3) Uani 1 1 d . . . . .
O79 O 0.43885(10) 0.87149(8) 0.75966(6) 0.0360(2) Uani 1 1 d . . . . .
C81 C 0.28174(14) 1.03199(10) 0.74935(8) 0.0301(3) Uani 1 1 d . . . . .
C82 C 0.31731(16) 1.06383(11) 0.82182(8) 0.0346(3) Uani 1 1 d . . . . .
C83 C 0.22954(18) 1.04210(13) 0.85794(9) 0.0410(4) Uani 1 1 d . . . . .
H83 H 0.252746 1.063578 0.906849 0.049 Uiso 1 1 calc R U . . .
C84 C 0.11008(18) 0.99038(15) 0.82486(10) 0.0447(4) Uani 1 1 d . . . . .
C85 C 0.07706(16) 0.96035(14) 0.75320(9) 0.0401(4) Uani 1 1 d . . . . .
H85 H -0.004830 0.924686 0.729844 0.048 Uiso 1 1 calc R U . . .
C86 C 0.16079(14) 0.98122(12) 0.71502(8) 0.0330(3) Uani 1 1 d . . . . .
C87 C 0.44674(18) 1.11947(13) 0.85931(9) 0.0447(4) Uani 1 1 d . . . . .
H87A H 0.495098 1.081071 0.844285 0.067 Uiso 1 1 calc R U . . .
H87B H 0.455580 1.131176 0.908989 0.067 Uiso 1 1 calc R U . . .
H87C H 0.473969 1.182469 0.849116 0.067 Uiso 1 1 calc R U . . .
C88 C 0.0170(2) 0.9660(2) 0.86522(13) 0.0685(7) Uani 1 1 d . . . . .
H88A H 0.051637 0.951949 0.906625 0.103 Uiso 1 1 calc R U . . .
H88B H -0.052238 0.908340 0.836592 0.103 Uiso 1 1 calc R U . . .
H88C H -0.008611 1.021911 0.878580 0.103 Uiso 1 1 calc R U . . .
C89 C 0.12067(16) 0.95095(14) 0.63742(9) 0.0401(4) Uani 1 1 d . . . . .
H89A H 0.129612 1.009403 0.621676 0.060 Uiso 1 1 calc R U . . .
H89B H 0.036418 0.907224 0.622191 0.060 Uiso 1 1 calc R U . . .
H89C H 0.169927 0.916567 0.618007 0.060 Uiso 1 1 calc R U . . .
C91 C 0.58961(12) 0.93257(10) 0.64952(7) 0.0273(3) Uani 1 1 d . . . . .
C92 C 0.55809(14) 0.86232(11) 0.58555(8) 0.0336(3) Uani 1 1 d . . . . .
C93 C 0.61526(16) 0.79464(12) 0.57718(9) 0.0384(4) Uani 1 1 d . . . . .
H93 H 0.595045 0.747692 0.533543 0.046 Uiso 1 1 calc R U . . .
C94 C 0.70076(15) 0.79359(12) 0.63051(9) 0.0381(4) Uani 1 1 d . . . . .
C95 C 0.73087(14) 0.86433(12) 0.69341(9) 0.0346(3) Uani 1 1 d . . . . .
H95 H 0.789835 0.864852 0.730385 0.042 Uiso 1 1 calc R U . . .
C96 C 0.67758(13) 0.93424(11) 0.70395(8) 0.0297(3) Uani 1 1 d . . . . .
C97 C 0.4629(2) 0.85902(15) 0.52705(9) 0.0522(5) Uani 1 1 d . . . . .
H97A H 0.388663 0.852880 0.541656 0.078 Uiso 1 1 calc R U . . .
H97B H 0.448306 0.802498 0.487715 0.078 Uiso 1 1 calc R U . . .
H97C H 0.489531 0.919520 0.513626 0.078 Uiso 1 1 calc R U . . .
C98 C 0.7602(2) 0.71816(16) 0.62158(13) 0.0572(5) Uani 1 1 d . . . . .
H98A H 0.726067 0.672556 0.575013 0.086 Uiso 1 1 calc R U . . .
H98B H 0.746484 0.681737 0.655425 0.086 Uiso 1 1 calc R U . . .
H98C H 0.846469 0.751272 0.628499 0.086 Uiso 1 1 calc R U . . .
C99 C 0.71364(15) 1.00960(13) 0.77290(8) 0.0391(4) Uani 1 1 d . . . . .
H99A H 0.728584 1.074838 0.766419 0.059 Uiso 1 1 calc R U . . .
H99B H 0.786731 1.008552 0.800933 0.059 Uiso 1 1 calc R U . . .
H99C H 0.649104 0.994539 0.796297 0.059 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 O1A 1.8702(10) . ?
Fe1 O1B 1.8702(10) . ?
Fe1 C33 2.3737(14) . ?
Fe1 O78 2.1074(11) . ?
Fe1 O79 2.0441(11) . ?
O1A C2A 1.306(7) . ?
C2A C3A 1.561(11) . ?
C2A C6A 1.361(12) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.576(11) . ?
C3A C41 1.531(7) . ?
C4A O5A 1.200(9) . ?
C4A C6A 1.456(12) . ?
C6A C11 1.473(7) . ?
O1B C2B 1.283(7) . ?
C2B C3B 1.561(10) . ?
C2B C6B 1.358(11) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.570(10) . ?
C3B C11 1.518(6) . ?
C4B O5B 1.203(8) . ?
C4B C6B 1.454(10) . ?
C6B C41 1.465(6) . ?
C11 C12 1.4126(19) . ?
C11 C16 1.4057(19) . ?
C12 C13 1.393(2) . ?
C12 C21 1.4972(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 C31 1.4953(19) . ?
C21 C22 1.401(2) . ?
C21 C26 1.404(2) . ?
C22 C23 1.393(2) . ?
C22 C27 1.507(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 C25 1.384(2) . ?
C24 C28 1.507(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(2) . ?
C26 C29 1.508(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.405(2) . ?
C31 C36 1.404(2) . ?
C32 C33 1.403(2) . ?
C32 C37 1.511(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(2) . ?
C34 C35 1.385(2) . ?
C34 C38 1.504(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(2) . ?
C36 C39 1.508(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.4095(19) . ?
C41 C46 1.4068(19) . ?
C42 C43 1.394(2) . ?
C42 C51 1.500(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(2) . ?
C46 C61 1.502(2) . ?
C51 C52 1.399(2) . ?
C51 C56 1.405(2) . ?
C52 C53 1.398(2) . ?
C52 C57 1.507(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(2) . ?
C54 C55 1.387(2) . ?
C54 C58 1.511(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(2) . ?
C56 C59 1.510(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.404(2) . ?
C61 C66 1.402(2) . ?
C62 C63 1.394(2) . ?
C62 C67 1.509(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(2) . ?
C64 C65 1.385(2) . ?
C64 C68 1.507(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(2) . ?
C66 C69 1.509(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.404(2) . ?
C71 C76 1.395(2) . ?
C71 C77 1.5036(19) . ?
C72 C73 1.396(2) . ?
C72 C81 1.495(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(2) . ?
C76 C91 1.495(2) . ?
C77 O78 1.2498(18) . ?
C77 O79 1.2672(18) . ?
C81 C82 1.408(2) . ?
C81 C86 1.399(2) . ?
C82 C83 1.396(3) . ?
C82 C87 1.503(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(3) . ?
C84 C85 1.392(3) . ?
C84 C88 1.513(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(2) . ?
C86 C89 1.509(2) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C92 1.400(2) . ?
C91 C96 1.402(2) . ?
C92 C93 1.390(2) . ?
C92 C97 1.503(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(3) . ?
C94 C95 1.389(2) . ?
C94 C98 1.511(2) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(2) . ?
C96 C99 1.503(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
O1A Fe1 C33 111.57(5) . . ?
O1A Fe1 O78 114.07(4) . . ?
O1A Fe1 O79 153.48(5) . . ?
O1B Fe1 C33 111.57(5) . . ?
O1B Fe1 O78 114.07(4) . . ?
O1B Fe1 O79 153.48(5) . . ?
O78 Fe1 C33 112.34(5) . . ?
O79 Fe1 C33 92.63(5) . . ?
O79 Fe1 O78 62.75(4) . . ?
C2A O1A Fe1 137.0(8) . . ?
O1A C2A C3A 124.6(9) . . ?
O1A C2A C6A 139.6(10) . . ?
C6A C2A C3A 94.4(5) . . ?
C2A C3A H3A 107.3 . . ?
C2A C3A C4A 81.3(6) . . ?
C4A C3A H3A 107.3 . . ?
C41 C3A C2A 125.6(8) . . ?
C41 C3A H3A 107.3 . . ?
C41 C3A C4A 125.2(6) . . ?
O5A C4A C3A 131.3(13) . . ?
O5A C4A C6A 138.2(14) . . ?
C6A C4A C3A 90.1(5) . . ?
C2A C6A C4A 92.9(7) . . ?
C2A C6A C11 133.5(7) . . ?
C4A C6A C11 131.5(6) . . ?
C2B O1B Fe1 136.1(7) . . ?
O1B C2B C3B 124.9(8) . . ?
O1B C2B C6B 138.0(9) . . ?
C6B C2B C3B 95.8(5) . . ?
C2B C3B H3B 107.6 . . ?
C2B C3B C4B 79.8(5) . . ?
C4B C3B H3B 107.6 . . ?
C11 C3B C2B 126.9(7) . . ?
C11 C3B H3B 107.6 . . ?
C11 C3B C4B 124.0(5) . . ?
O5B C4B C3B 131.5(12) . . ?
O5B C4B C6B 136.8(12) . . ?
C6B C4B C3B 91.7(4) . . ?
C2B C6B C4B 91.1(6) . . ?
C2B C6B C41 135.8(7) . . ?
C4B C6B C41 130.7(6) . . ?
C12 C11 C6A 126.8(3) . . ?
C12 C11 C3B 115.0(3) . . ?
C16 C11 C6A 114.3(3) . . ?
C16 C11 C3B 126.7(3) . . ?
C16 C11 C12 118.23(12) . . ?
C11 C12 C21 122.95(12) . . ?
C13 C12 C11 120.03(13) . . ?
C13 C12 C21 117.00(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.19(14) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.24(14) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.93(14) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C31 122.41(13) . . ?
C15 C16 C11 120.37(13) . . ?
C15 C16 C31 117.20(13) . . ?
C22 C21 C12 119.34(12) . . ?
C22 C21 C26 120.17(13) . . ?
C26 C21 C12 120.25(12) . . ?
C21 C22 C27 120.96(13) . . ?
C23 C22 C21 119.01(13) . . ?
C23 C22 C27 120.03(13) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.81(13) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C28 120.91(14) . . ?
C25 C24 C23 118.15(13) . . ?
C25 C24 C28 120.94(14) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.15(13) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C29 121.18(13) . . ?
C25 C26 C21 118.70(13) . . ?
C25 C26 C29 120.12(13) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C16 119.57(13) . . ?
C36 C31 C16 120.16(13) . . ?
C36 C31 C32 120.19(13) . . ?
C31 C32 C37 121.31(13) . . ?
C33 C32 C31 119.15(13) . . ?
C33 C32 C37 119.53(13) . . ?
Fe1 C33 H33 90.4 . . ?
C32 C33 Fe1 87.21(9) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.31(14) . . ?
C34 C33 Fe1 92.39(9) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C38 121.36(15) . . ?
C35 C34 C33 117.85(14) . . ?
C35 C34 C38 120.71(15) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.45(14) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C39 122.17(14) . . ?
C35 C36 C31 119.01(14) . . ?
C35 C36 C39 118.77(14) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C3A 113.1(3) . . ?
C42 C41 C6B 128.3(3) . . ?
C46 C41 C3A 127.8(3) . . ?
C46 C41 C6B 112.4(3) . . ?
C46 C41 C42 119.16(13) . . ?
C41 C42 C51 122.06(13) . . ?
C43 C42 C41 119.47(14) . . ?
C43 C42 C51 118.45(13) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.16(15) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.41(15) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.04(15) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C61 122.48(13) . . ?
C45 C46 C41 119.75(14) . . ?
C45 C46 C61 117.77(13) . . ?
C52 C51 C42 120.78(13) . . ?
C52 C51 C56 119.93(14) . . ?
C56 C51 C42 119.23(13) . . ?
C51 C52 C57 121.30(14) . . ?
C53 C52 C51 118.96(14) . . ?
C53 C52 C57 119.73(14) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.15(15) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C58 121.04(16) . . ?
C55 C54 C53 117.78(15) . . ?
C55 C54 C58 121.18(16) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.10(15) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C59 120.79(15) . . ?
C55 C56 C51 119.08(15) . . ?
C55 C56 C59 120.12(16) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C46 120.23(13) . . ?
C66 C61 C46 119.72(13) . . ?
C66 C61 C62 119.94(13) . . ?
C61 C62 C67 121.77(14) . . ?
C63 C62 C61 118.96(14) . . ?
C63 C62 C67 119.23(15) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.94(14) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 C68 120.77(15) . . ?
C65 C64 C63 118.05(13) . . ?
C65 C64 C68 121.13(15) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.04(14) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C69 121.64(13) . . ?
C65 C66 C61 119.07(14) . . ?
C65 C66 C69 119.29(13) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C77 118.55(13) . . ?
C76 C71 C72 121.60(13) . . ?
C76 C71 C77 119.85(13) . . ?
C71 C72 C81 120.13(13) . . ?
C73 C72 C71 118.46(14) . . ?
C73 C72 C81 121.29(14) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.33(15) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.63(14) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.43(15) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 118.50(14) . . ?
C71 C76 C91 119.65(13) . . ?
C75 C76 C91 121.80(14) . . ?
O78 C77 C71 120.84(12) . . ?
O78 C77 O79 118.41(13) . . ?
O79 C77 C71 120.72(12) . . ?
C77 O78 Fe1 88.13(9) . . ?
C77 O79 Fe1 90.52(9) . . ?
C82 C81 C72 118.57(14) . . ?
C86 C81 C72 121.21(14) . . ?
C86 C81 C82 120.21(15) . . ?
C81 C82 C87 120.73(16) . . ?
C83 C82 C81 118.42(16) . . ?
C83 C82 C87 120.86(16) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.12(16) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C85 118.37(16) . . ?
C83 C84 C88 121.09(18) . . ?
C85 C84 C88 120.5(2) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.65(17) . . ?
C86 C85 H85 119.2 . . ?
C81 C86 C89 120.76(15) . . ?
C85 C86 C81 119.22(15) . . ?
C85 C86 C89 120.00(16) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C91 C76 121.23(13) . . ?
C92 C91 C96 120.19(14) . . ?
C96 C91 C76 118.53(13) . . ?
C91 C92 C97 120.69(15) . . ?
C93 C92 C91 118.90(15) . . ?
C93 C92 C97 120.41(15) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 C92 122.01(15) . . ?
C94 C93 H93 119.0 . . ?
C93 C94 C95 117.99(15) . . ?
C93 C94 C98 121.72(17) . . ?
C95 C94 C98 120.29(18) . . ?
C94 C95 H95 119.0 . . ?
C96 C95 C94 122.10(15) . . ?
C96 C95 H95 119.0 . . ?
C91 C96 C99 121.09(14) . . ?
C95 C96 C91 118.80(14) . . ?
C95 C96 C99 120.10(14) . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1A C2A C3A -60(2) . . . . ?
Fe1 O1A C2A C6A 103(2) . . . . ?
Fe1 O1B C2B C3B 127.2(10) . . . . ?
Fe1 O1B C2B C6B -69(2) . . . . ?
Fe1 C33 C34 C35 -86.41(14) . . . . ?
Fe1 C33 C34 C38 96.74(14) . . . . ?
O1A C2A C3A C4A 177.2(17) . . . . ?
O1A C2A C3A C41 -55(2) . . . . ?
O1A C2A C6A C4A -175(2) . . . . ?
O1A C2A C6A C11 -10(3) . . . . ?
C2A C3A C4A O5A 178.0(14) . . . . ?
C2A C3A C4A C6A -7.9(9) . . . . ?
C2A C3A C41 C42 147.7(8) . . . . ?
C2A C3A C41 C46 -32.2(10) . . . . ?
C2A C6A C11 C12 139.5(12) . . . . ?
C2A C6A C11 C16 -50.6(14) . . . . ?
C3A C2A C6A C4A -9.1(10) . . . . ?
C3A C2A C6A C11 155.2(6) . . . . ?
C3A C4A C6A C2A 9.0(10) . . . . ?
C3A C4A C6A C11 -155.8(6) . . . . ?
C3A C41 C42 C43 179.0(3) . . . . ?
C3A C41 C42 C51 -2.7(4) . . . . ?
C3A C41 C46 C45 -179.8(4) . . . . ?
C3A C41 C46 C61 1.2(4) . . . . ?
C4A C3A C41 C42 -106.3(6) . . . . ?
C4A C3A C41 C46 73.8(7) . . . . ?
C4A C6A C11 C12 -61.7(8) . . . . ?
C4A C6A C11 C16 108.2(7) . . . . ?
O5A C4A C6A C2A -177.6(16) . . . . ?
O5A C4A C6A C11 17.6(17) . . . . ?
C6A C2A C3A C4A 8.5(9) . . . . ?
C6A C2A C3A C41 135.9(8) . . . . ?
C6A C11 C12 C13 169.0(4) . . . . ?
C6A C11 C12 C21 -12.8(4) . . . . ?
C6A C11 C16 C15 -171.0(3) . . . . ?
C6A C11 C16 C31 7.4(4) . . . . ?
O1B C2B C3B C4B 178.8(15) . . . . ?
O1B C2B C3B C11 -56.1(18) . . . . ?
O1B C2B C6B C4B -177(2) . . . . ?
O1B C2B C6B C41 -14(3) . . . . ?
C2B C3B C4B O5B 174.0(12) . . . . ?
C2B C3B C4B C6B -9.0(8) . . . . ?
C2B C3B C11 C12 168.0(7) . . . . ?
C2B C3B C11 C16 -8.3(9) . . . . ?
C2B C6B C41 C42 117.5(12) . . . . ?
C2B C6B C41 C46 -66.5(13) . . . . ?
C3B C2B C6B C4B -10.3(8) . . . . ?
C3B C2B C6B C41 152.2(6) . . . . ?
C3B C4B C6B C2B 10.2(9) . . . . ?
C3B C4B C6B C41 -153.7(5) . . . . ?
C3B C11 C12 C13 -177.2(3) . . . . ?
C3B C11 C12 C21 1.1(3) . . . . ?
C3B C11 C16 C15 176.0(3) . . . . ?
C3B C11 C16 C31 -5.6(4) . . . . ?
C4B C3B C11 C12 -88.2(5) . . . . ?
C4B C3B C11 C16 95.6(5) . . . . ?
C4B C6B C41 C42 -86.0(7) . . . . ?
C4B C6B C41 C46 90.0(6) . . . . ?
O5B C4B C6B C2B -173.1(13) . . . . ?
O5B C4B C6B C41 23.0(14) . . . . ?
C6B C2B C3B C4B 9.7(8) . . . . ?
C6B C2B C3B C11 134.8(7) . . . . ?
C6B C41 C42 C43 174.6(4) . . . . ?
C6B C41 C42 C51 -7.0(4) . . . . ?
C6B C41 C46 C45 -176.0(3) . . . . ?
C6B C41 C46 C61 4.9(3) . . . . ?
C11 C3B C4B O5B 46.2(12) . . . . ?
C11 C3B C4B C6B -136.8(5) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C21 C22 -84.16(17) . . . . ?
C11 C12 C21 C26 101.41(16) . . . . ?
C11 C16 C31 C32 107.77(16) . . . . ?
C11 C16 C31 C36 -75.31(18) . . . . ?
C12 C11 C16 C15 -0.22(19) . . . . ?
C12 C11 C16 C31 178.24(12) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C21 C22 C23 -173.60(13) . . . . ?
C12 C21 C22 C27 5.5(2) . . . . ?
C12 C21 C26 C25 173.43(13) . . . . ?
C12 C21 C26 C29 -5.8(2) . . . . ?
C13 C12 C21 C22 94.17(17) . . . . ?
C13 C12 C21 C26 -80.26(17) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C11 1.0(2) . . . . ?
C14 C15 C16 C31 -177.56(14) . . . . ?
C15 C16 C31 C32 -73.72(17) . . . . ?
C15 C16 C31 C36 103.20(16) . . . . ?
C16 C11 C12 C13 -0.56(19) . . . . ?
C16 C11 C12 C21 177.72(12) . . . . ?
C16 C31 C32 C33 177.46(12) . . . . ?
C16 C31 C32 C37 -1.6(2) . . . . ?
C16 C31 C36 C35 -177.64(13) . . . . ?
C16 C31 C36 C39 -0.3(2) . . . . ?
C21 C12 C13 C14 -177.77(14) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C21 C26 C25 -1.0(2) . . . . ?
C22 C21 C26 C29 179.80(14) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C22 C23 C24 C28 178.98(15) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
C24 C25 C26 C29 179.52(14) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
C26 C21 C22 C27 179.95(15) . . . . ?
C27 C22 C23 C24 -179.14(16) . . . . ?
C28 C24 C25 C26 -179.11(14) . . . . ?
C31 C32 C33 Fe1 90.02(12) . . . . ?
C31 C32 C33 C34 -1.1(2) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C32 C31 C36 C39 176.55(14) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
C32 C33 C34 C38 -175.08(14) . . . . ?
C33 Fe1 O1A C2A -60.8(10) . . . . ?
C33 Fe1 O1B C2B -70.5(9) . . . . ?
C33 C34 C35 C36 -2.0(2) . . . . ?
C34 C35 C36 C31 1.5(2) . . . . ?
C34 C35 C36 C39 -175.87(15) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
C36 C31 C32 C37 -178.47(13) . . . . ?
C37 C32 C33 Fe1 -90.95(13) . . . . ?
C37 C32 C33 C34 177.96(14) . . . . ?
C38 C34 C35 C36 174.87(15) . . . . ?
C41 C3A C4A O5A 50.2(14) . . . . ?
C41 C3A C4A C6A -135.6(6) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C41 C42 C51 C52 92.54(18) . . . . ?
C41 C42 C51 C56 -90.24(19) . . . . ?
C41 C46 C61 C62 -85.48(18) . . . . ?
C41 C46 C61 C66 98.33(18) . . . . ?
C42 C41 C46 C45 0.4(2) . . . . ?
C42 C41 C46 C61 -178.68(13) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C42 C51 C52 C53 177.67(15) . . . . ?
C42 C51 C52 C57 -3.6(2) . . . . ?
C42 C51 C56 C55 -177.26(16) . . . . ?
C42 C51 C56 C59 3.0(3) . . . . ?
C43 C42 C51 C52 -89.08(19) . . . . ?
C43 C42 C51 C56 88.1(2) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C44 C45 C46 C61 179.70(16) . . . . ?
C45 C46 C61 C62 95.43(19) . . . . ?
C45 C46 C61 C66 -80.76(19) . . . . ?
C46 C41 C42 C43 -1.2(2) . . . . ?
C46 C41 C42 C51 177.20(13) . . . . ?
C46 C61 C62 C63 -176.63(14) . . . . ?
C46 C61 C62 C67 1.0(2) . . . . ?
C46 C61 C66 C65 176.06(13) . . . . ?
C46 C61 C66 C69 -3.2(2) . . . . ?
C51 C42 C43 C44 -177.44(16) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C52 C51 C56 C59 -179.75(18) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C52 C53 C54 C58 -179.59(18) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C51 -0.2(3) . . . . ?
C54 C55 C56 C59 179.5(2) . . . . ?
C56 C51 C52 C53 0.5(2) . . . . ?
C56 C51 C52 C57 179.23(16) . . . . ?
C57 C52 C53 C54 -179.48(16) . . . . ?
C58 C54 C55 C56 -179.93(19) . . . . ?
C61 C62 C63 C64 1.0(2) . . . . ?
C62 C61 C66 C65 -0.1(2) . . . . ?
C62 C61 C66 C69 -179.45(14) . . . . ?
C62 C63 C64 C65 -1.0(2) . . . . ?
C62 C63 C64 C68 176.54(14) . . . . ?
C63 C64 C65 C66 0.4(2) . . . . ?
C64 C65 C66 C61 0.2(2) . . . . ?
C64 C65 C66 C69 179.49(14) . . . . ?
C66 C61 C62 C63 -0.4(2) . . . . ?
C66 C61 C62 C67 177.15(15) . . . . ?
C67 C62 C63 C64 -176.61(15) . . . . ?
C68 C64 C65 C66 -177.16(14) . . . . ?
C71 C72 C73 C74 -1.0(2) . . . . ?
C71 C72 C81 C82 90.05(17) . . . . ?
C71 C72 C81 C86 -88.88(18) . . . . ?
C71 C76 C91 C92 94.93(17) . . . . ?
C71 C76 C91 C96 -82.46(17) . . . . ?
C71 C77 O78 Fe1 -174.06(12) . . . . ?
C71 C77 O79 Fe1 173.93(11) . . . . ?
C72 C71 C76 C75 -2.1(2) . . . . ?
C72 C71 C76 C91 175.05(13) . . . . ?
C72 C71 C77 O78 78.14(18) . . . . ?
C72 C71 C77 O79 -100.00(17) . . . . ?
C72 C73 C74 C75 -0.9(3) . . . . ?
C72 C81 C82 C83 -177.95(13) . . . . ?
C72 C81 C82 C87 1.8(2) . . . . ?
C72 C81 C86 C85 177.15(14) . . . . ?
C72 C81 C86 C89 -4.1(2) . . . . ?
C73 C72 C81 C82 -85.93(18) . . . . ?
C73 C72 C81 C86 95.14(18) . . . . ?
C73 C74 C75 C76 1.3(3) . . . . ?
C74 C75 C76 C71 0.2(2) . . . . ?
C74 C75 C76 C91 -176.88(14) . . . . ?
C75 C76 C91 C92 -87.98(18) . . . . ?
C75 C76 C91 C96 94.63(17) . . . . ?
C76 C71 C72 C73 2.5(2) . . . . ?
C76 C71 C72 C81 -173.59(13) . . . . ?
C76 C71 C77 O78 -102.41(17) . . . . ?
C76 C71 C77 O79 79.45(18) . . . . ?
C76 C91 C92 C93 -177.27(14) . . . . ?
C76 C91 C92 C97 1.9(2) . . . . ?
C76 C91 C96 C95 176.42(13) . . . . ?
C76 C91 C96 C99 -3.1(2) . . . . ?
C77 C71 C72 C73 -178.05(13) . . . . ?
C77 C71 C72 C81 5.9(2) . . . . ?
C77 C71 C76 C75 178.42(13) . . . . ?
C77 C71 C76 C91 -4.4(2) . . . . ?
O78 Fe1 O1A C2A 170.6(10) . . . . ?
O78 Fe1 O1B C2B 160.9(9) . . . . ?
O78 C77 O79 Fe1 -4.25(14) . . . . ?
O79 Fe1 O1A C2A 93.8(10) . . . . ?
O79 Fe1 O1B C2B 84.1(9) . . . . ?
O79 C77 O78 Fe1 4.13(14) . . . . ?
C81 C72 C73 C74 175.08(15) . . . . ?
C81 C82 C83 C84 0.3(2) . . . . ?
C82 C81 C86 C85 -1.8(2) . . . . ?
C82 C81 C86 C89 177.03(14) . . . . ?
C82 C83 C84 C85 -0.8(3) . . . . ?
C82 C83 C84 C88 178.76(18) . . . . ?
C83 C84 C85 C86 0.0(3) . . . . ?
C84 C85 C86 C81 1.3(2) . . . . ?
C84 C85 C86 C89 -177.51(15) . . . . ?
C86 C81 C82 C83 1.0(2) . . . . ?
C86 C81 C82 C87 -179.27(14) . . . . ?
C87 C82 C83 C84 -179.45(16) . . . . ?
C88 C84 C85 C86 -179.57(18) . . . . ?
C91 C92 C93 C94 1.2(2) . . . . ?
C92 C91 C96 C95 -1.0(2) . . . . ?
C92 C91 C96 C99 179.44(14) . . . . ?
C92 C93 C94 C95 -1.4(2) . . . . ?
C92 C93 C94 C98 178.36(17) . . . . ?
C93 C94 C95 C96 0.5(2) . . . . ?
C94 C95 C96 C91 0.7(2) . . . . ?
C94 C95 C96 C99 -179.72(15) . . . . ?
C96 C91 C92 C93 0.1(2) . . . . ?
C96 C91 C92 C97 179.26(15) . . . . ?
C97 C92 C93 C94 -178.01(17) . . . . ?
C98 C94 C95 C96 -179.33(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 101 electrons were 
found in a volume of 472Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.873 0.000 472.0 101.4 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.586
