#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:35:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712205
loop_
_publ_author_name
'Resendiz-Lara, Diego A'
'Rosas-Sánchez, Alfredo'
'Hashizume, Daisuke'
'Barquera-Lozada, José E'
'Toscano, R. Alfredo'
'López-Cortés, José G'
'Ortega-Alfaro, M Carmen'
_publ_section_title
;
 Synthesis of
 (μ²,η³-allyl-η⁵-oxapentadienyl)diiron
 pentacarbonyl complexes, an unusual reaction product from
 η⁴-(vinylketene)Fe(CO)₃ complexes: structure
 and electron density distribution analysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2734
_journal_paper_doi               10.1039/d2dt03700a
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H30 F2 Fe4 O6, 1.5(C6 H6)'
_chemical_formula_sum            'C53 H39 F2 Fe4 O6'
_chemical_formula_weight         1033.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4467(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2892(3)
_cell_length_b                   24.9311(5)
_cell_length_c                   10.3706(2)
_cell_measurement_reflns_used    299306
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      49.132
_cell_measurement_theta_min      1.634
_cell_volume                     4535.20(15)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
Mercury (Macrae et al., 2008)
PLATON (Spek, 2009)
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL-2018/1 (Sheldrick, 2018)
SHELXLE Rev891(Hubschle et al., 2011)
;
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            296793
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.132
_diffrn_reflns_theta_min         1.634
_diffrn_source                   'Fine-focus Rotating Anode'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.96636
_exptl_absorpt_correction_T_min  0.90680
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 N.W. Alcock (1970). Cryst. Computing, p271.
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         45245
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                35327
_reflns_number_total             45245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03700a2.cif
_cod_data_source_block           180115_irondinuclear
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712202--7712205.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7712205
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.967
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'
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 0.35114(2) 0.83022(2) 0.50052(2) 0.01607(3) Uani 1 1 d . . . . .
Fe2 Fe 0.45644(2) 0.74642(2) 0.54362(2) 0.01654(3) Uani 1 1 d . . . . .
Fe3 Fe 0.66109(2) 0.84241(2) 0.37007(2) 0.01789(3) Uani 1 1 d . . . . .
Fe4 Fe 0.57252(2) 0.93056(2) 0.83515(2) 0.01604(3) Uani 1 1 d . . . . .
F1 F 0.60319(10) 0.48264(5) 0.5908(2) 0.0574(5) Uani 1 1 d . . . . .
F2 F 0.23458(9) 0.95476(7) -0.15166(13) 0.0462(3) Uani 1 1 d . . . . .
O1 O 0.50391(6) 0.78893(4) 0.71206(9) 0.01753(14) Uani 1 1 d . . . . .
O2 O 0.39414(8) 0.71253(7) 0.26504(15) 0.0383(3) Uani 1 1 d . . . . .
O3 O 0.37866(11) 0.65947(6) 0.6437(2) 0.0445(4) Uani 1 1 d . . . . .
O4 O 0.34285(7) 0.78533(5) 0.75738(13) 0.0283(2) Uani 1 1 d . . . . .
O5 O 0.24021(8) 0.75864(7) 0.31944(18) 0.0405(3) Uani 1 1 d . . . . .
O6 O 0.23637(8) 0.91061(5) 0.51620(17) 0.0337(3) Uani 1 1 d . . . . .
C1 C 0.39431(7) 0.86112(5) 0.33951(12) 0.01776(17) Uani 1 1 d . . . . .
H1 H 0.435505 0.837765 0.324184 0.021 Uiso 1 1 calc R U . . .
C2 C 0.41993(7) 0.89071(5) 0.45993(11) 0.01609(16) Uani 1 1 d . . . . .
H2 H 0.400579 0.928279 0.458579 0.019 Uiso 1 1 calc R U . . .
C3 C 0.45920(6) 0.86922(4) 0.58774(11) 0.01492(15) Uani 1 1 d . . . . .
C4 C 0.50482(6) 0.81907(4) 0.60911(11) 0.01513(15) Uani 1 1 d . . . . .
C5 C 0.54689(6) 0.79744(5) 0.52206(11) 0.01527(15) Uani 1 1 d . . . . .
C6 C 0.57118(7) 0.74189(5) 0.53656(13) 0.01747(17) Uani 1 1 d . . . . .
H6 H 0.577348 0.725414 0.452342 0.021 Uiso 1 1 calc R U . . .
C7 C 0.56564(7) 0.70460(5) 0.63432(13) 0.01890(18) Uani 1 1 d . . . . .
H7 H 0.591148 0.717460 0.727565 0.023 Uiso 1 1 calc R U . . .
C8 C 0.57636(8) 0.64648(5) 0.61918(16) 0.0220(2) Uani 1 1 d . . . . .
C9 C 0.59351(10) 0.61442(6) 0.73432(18) 0.0278(3) Uani 1 1 d . . . . .
H9 H 0.598854 0.630431 0.819622 0.033 Uiso 1 1 calc R U . . .
C10 C 0.60293(12) 0.55879(7) 0.7253(2) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.615208 0.537001 0.803657 0.045 Uiso 1 1 calc R U . . .
C11 C 0.59402(12) 0.53675(6) 0.6013(3) 0.0395(4) Uani 1 1 d . . . . .
C12 C 0.57685(14) 0.56680(7) 0.4845(2) 0.0403(4) Uani 1 1 d . . . . .
H12 H 0.571312 0.550209 0.399840 0.048 Uiso 1 1 calc R U . . .
C13 C 0.56785(12) 0.62200(6) 0.49406(19) 0.0317(3) Uani 1 1 d . . . . .
H13 H 0.555819 0.643306 0.414881 0.038 Uiso 1 1 calc R U . . .
C14 C 0.34826(7) 0.88577(5) 0.21341(12) 0.01920(18) Uani 1 1 d . . . . .
C15 C 0.31094(9) 0.93523(6) 0.20809(15) 0.0256(2) Uani 1 1 d . . . . .
H15 H 0.311770 0.953029 0.289493 0.031 Uiso 1 1 calc R U . . .
C16 C 0.27274(10) 0.95871(7) 0.08597(17) 0.0305(3) Uani 1 1 d . . . . .
H16 H 0.248012 0.992379 0.083036 0.037 Uiso 1 1 calc R U . . .
C17 C 0.27168(10) 0.93173(8) -0.03124(17) 0.0314(3) Uani 1 1 d . . . . .
C18 C 0.30631(11) 0.88284(9) -0.03120(16) 0.0337(3) Uani 1 1 d . . . . .
H18 H 0.304120 0.865125 -0.113317 0.040 Uiso 1 1 calc R U . . .
C19 C 0.34482(9) 0.85965(7) 0.09201(14) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.368934 0.825813 0.093575 0.033 Uiso 1 1 calc R U . . .
C20 C 0.47054(7) 0.90429(4) 0.70741(11) 0.01531(15) Uani 1 1 d . . . . .
C21 C 0.47777(7) 0.88833(5) 0.84337(12) 0.01733(17) Uani 1 1 d . . . . .
H21 H 0.477228 0.850634 0.876011 0.021 Uiso 1 1 calc R U . . .
C22 C 0.48559(8) 0.93549(5) 0.92381(13) 0.01960(19) Uani 1 1 d . . . . .
H22 H 0.491679 0.936529 1.022694 0.024 Uiso 1 1 calc R U . . .
C23 C 0.48412(8) 0.98090(5) 0.83953(13) 0.01987(19) Uani 1 1 d . . . . .
H23 H 0.488885 1.019274 0.868787 0.024 Uiso 1 1 calc R U . . .
C24 C 0.47495(7) 0.96183(5) 0.70605(12) 0.01749(17) Uani 1 1 d . . . . .
H24 H 0.472392 0.984609 0.625516 0.021 Uiso 1 1 calc R U . . .
C25 C 0.65991(8) 0.89688(6) 0.77350(14) 0.0235(2) Uani 1 1 d . . . . .
H25 H 0.654044 0.872417 0.694791 0.028 Uiso 1 1 calc R U . . .
C26 C 0.66516(8) 0.88084(6) 0.90778(15) 0.0240(2) Uani 1 1 d . . . . .
H26 H 0.663560 0.843149 0.939837 0.029 Uiso 1 1 calc R U . . .
C27 C 0.67275(9) 0.92814(7) 0.98839(14) 0.0245(2) Uani 1 1 d . . . . .
H27 H 0.677410 0.929293 1.086782 0.029 Uiso 1 1 calc R U . . .
C28 C 0.67213(9) 0.97341(6) 0.90405(16) 0.0253(2) Uani 1 1 d . . . . .
H28 H 0.676456 1.011833 0.932887 0.030 Uiso 1 1 calc R U . . .
C29 C 0.66419(8) 0.95415(7) 0.77112(15) 0.0246(2) Uani 1 1 d . . . . .
H29 H 0.661945 0.976754 0.690426 0.030 Uiso 1 1 calc R U . . .
C30 C 0.55940(7) 0.82806(5) 0.40850(11) 0.01569(15) Uani 1 1 d . . . . .
C31 C 0.57378(7) 0.88463(5) 0.40637(12) 0.01678(16) Uani 1 1 d . . . . .
H31 H 0.578003 0.910136 0.482544 0.020 Uiso 1 1 calc R U . . .
C32 C 0.58086(8) 0.89820(5) 0.27670(12) 0.01919(18) Uani 1 1 d . . . . .
H32 H 0.591472 0.934739 0.246506 0.023 Uiso 1 1 calc R U . . .
C33 C 0.57168(8) 0.85014(6) 0.19860(13) 0.0205(2) Uani 1 1 d . . . . .
H33 H 0.575098 0.847255 0.104304 0.025 Uiso 1 1 calc R U . . .
C34 C 0.55864(8) 0.80678(5) 0.27901(12) 0.01883(18) Uani 1 1 d . . . . .
H34 H 0.550719 0.768374 0.250720 0.023 Uiso 1 1 calc R U . . .
C35 C 0.74563(9) 0.81176(9) 0.52665(18) 0.0341(4) Uani 1 1 d . . . . .
H35 H 0.738501 0.795406 0.610308 0.041 Uiso 1 1 calc R U . . .
C36 C 0.75956(9) 0.86697(9) 0.50781(19) 0.0341(3) Uani 1 1 d . . . . .
H36 H 0.764285 0.896222 0.575652 0.041 Uiso 1 1 calc R U . . .
C37 C 0.76565(10) 0.87292(9) 0.3738(2) 0.0352(4) Uani 1 1 d . . . . .
H37 H 0.775116 0.907251 0.331285 0.042 Uiso 1 1 calc R U . . .
C38 C 0.75531(10) 0.82210(9) 0.3119(2) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.756157 0.814219 0.217795 0.041 Uiso 1 1 calc R U . . .
C39 C 0.74254(10) 0.78393(8) 0.4054(2) 0.0350(4) Uani 1 1 d . . . . .
H39 H 0.733396 0.744650 0.388966 0.042 Uiso 1 1 calc R U . . .
C40 C 0.41725(8) 0.72606(6) 0.37491(16) 0.0244(2) Uani 1 1 d . . . . .
C41 C 0.40758(9) 0.69432(6) 0.60538(19) 0.0272(3) Uani 1 1 d . . . . .
C42 C 0.28489(8) 0.78593(6) 0.38869(17) 0.0251(2) Uani 1 1 d . . . . .
C43 C 0.28177(8) 0.88036(5) 0.50766(16) 0.0221(2) Uani 1 1 d . . . . .
C44 C 0.34856(8) 0.80095(5) 0.65648(15) 0.0218(2) Uani 1 1 d . . . . .
C45 C 0.50204(12) 0.71806(8) 0.97254(18) 0.0354(4) Uani 1 1 d D . . . .
H45 H 0.465700 0.739910 0.911350 0.042 Uiso 1 1 calc R U . . .
C46 C 0.47790(13) 0.67437(11) 1.0313(2) 0.0437(5) Uani 1 1 d D . . . .
H46 H 0.425047 0.666565 1.011780 0.052 Uiso 1 1 calc R U . . .
C47 C 0.53120(18) 0.64174(11) 1.1194(3) 0.0506(6) Uani 1 1 d D . . . .
H47 H 0.514867 0.611200 1.158596 0.061 Uiso 1 1 calc R U . . .
C48 C 0.60766(17) 0.65394(12) 1.1495(3) 0.0504(6) Uani 1 1 d D . . . .
H48 H 0.644171 0.631995 1.210143 0.060 Uiso 1 1 calc R U . . .
C49 C 0.63103(12) 0.69798(11) 1.0916(2) 0.0432(5) Uani 1 1 d D . . . .
H49 H 0.683742 0.706499 1.113113 0.052 Uiso 1 1 calc R U . . .
C50 C 0.57815(14) 0.73011(8) 1.0019(2) 0.0363(4) Uani 1 1 d D . . . .
H50 H 0.594616 0.760187 0.961219 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4204(8) 0.4594(6) 0.3224(17) 0.067(3) Uani 0.248(5) 1 d D U P A 1
H51 H 0.440519 0.424076 0.334763 0.080 Uiso 0.248(5) 1 calc R U P A 1
C52 C 0.4116(8) 0.4842(5) 0.1997(17) 0.069(3) Uani 0.248(5) 1 d D U P A 1
H52 H 0.421765 0.466989 0.125017 0.083 Uiso 0.248(5) 1 calc R U P A 1
C53 C 0.3866(8) 0.5363(6) 0.1966(17) 0.080(3) Uani 0.248(5) 1 d D U P A 1
H53 H 0.380671 0.556323 0.116364 0.096 Uiso 0.248(5) 1 calc R U P A 1
C54 C 0.3696(8) 0.5611(6) 0.3033(16) 0.068(3) Uani 0.248(5) 1 d D U P A 1
H54 H 0.354614 0.597672 0.295746 0.082 Uiso 0.248(5) 1 calc R U P A 1
C55 C 0.3740(7) 0.5342(6) 0.4193(17) 0.069(3) Uani 0.248(5) 1 d D U P A 1
H55 H 0.358629 0.550134 0.490589 0.082 Uiso 0.248(5) 1 calc R U P A 1
C56 C 0.4012(8) 0.4839(5) 0.4278(17) 0.066(3) Uani 0.248(5) 1 d D U P A 1
H56 H 0.407361 0.464438 0.509055 0.079 Uiso 0.248(5) 1 calc R U P A 1
C57 C 0.4298(8) 0.4652(6) 0.3925(16) 0.067(3) Uani 0.252(5) 1 d D U P A 2
H57 H 0.451919 0.430516 0.398299 0.080 Uiso 0.252(5) 1 calc R U P A 2
C58 C 0.4198(7) 0.4954(6) 0.2771(17) 0.075(3) Uani 0.252(5) 1 d D U P A 2
H58 H 0.433389 0.482669 0.200741 0.090 Uiso 0.252(5) 1 calc R U P A 2
C59 C 0.3886(8) 0.5454(7) 0.2814(17) 0.076(3) Uani 0.252(5) 1 d D U P A 2
H59 H 0.381160 0.566904 0.203189 0.092 Uiso 0.252(5) 1 calc R U P A 2
C60 C 0.3671(7) 0.5674(6) 0.3852(15) 0.066(3) Uani 0.252(5) 1 d D U P A 2
H60 H 0.346038 0.602464 0.379907 0.079 Uiso 0.252(5) 1 calc R U P A 2
C61 C 0.3779(7) 0.5350(5) 0.5019(17) 0.065(3) Uani 0.252(5) 1 d D U P A 2
H61 H 0.364751 0.547949 0.578596 0.078 Uiso 0.252(5) 1 calc R U P A 2
C62 C 0.4072(8) 0.4858(5) 0.5010(17) 0.068(3) Uani 0.252(5) 1 d D U P A 2
H62 H 0.412911 0.463682 0.577864 0.081 Uiso 0.252(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C44 Fe1 C43 92.69(7) . . ?
C44 Fe1 C42 98.47(7) . . ?
C43 Fe1 C42 95.69(7) . . ?
C44 Fe1 C2 130.62(6) . . ?
C43 Fe1 C2 88.77(5) . . ?
C42 Fe1 C2 130.51(7) . . ?
C44 Fe1 C3 93.46(5) . . ?
C43 Fe1 C3 104.04(5) . . ?
C42 Fe1 C3 156.41(6) . . ?
C2 Fe1 C3 39.12(4) . . ?
C44 Fe1 C1 161.02(5) . . ?
C43 Fe1 C1 101.46(6) . . ?
C42 Fe1 C1 92.69(6) . . ?
C2 Fe1 C1 38.59(5) . . ?
C3 Fe1 C1 71.00(4) . . ?
C44 Fe1 Fe2 75.11(4) . . ?
C43 Fe1 Fe2 167.77(5) . . ?
C42 Fe1 Fe2 87.25(5) . . ?
C2 Fe1 Fe2 98.37(3) . . ?
C3 Fe1 Fe2 76.20(3) . . ?
C1 Fe1 Fe2 90.23(3) . . ?
C40 Fe2 C41 92.42(8) . . ?
C40 Fe2 O1 164.31(6) . . ?
C41 Fe2 O1 101.94(7) . . ?
C40 Fe2 C4 126.81(6) . . ?
C41 Fe2 C4 137.28(6) . . ?
O1 Fe2 C4 37.59(4) . . ?
C40 Fe2 C6 94.50(6) . . ?
C41 Fe2 C6 124.80(6) . . ?
O1 Fe2 C6 82.56(4) . . ?
C4 Fe2 C6 73.73(5) . . ?
C40 Fe2 C5 100.11(6) . . ?
C41 Fe2 C5 160.36(7) . . ?
O1 Fe2 C5 67.89(4) . . ?
C4 Fe2 C5 40.25(4) . . ?
C6 Fe2 C5 39.66(4) . . ?
C40 Fe2 C7 110.48(6) . . ?
C41 Fe2 C7 89.32(6) . . ?
O1 Fe2 C7 76.35(4) . . ?
C4 Fe2 C7 91.29(5) . . ?
C6 Fe2 C7 37.61(5) . . ?
C5 Fe2 C7 72.20(5) . . ?
C40 Fe2 Fe1 89.33(5) . . ?
C41 Fe2 Fe1 102.02(5) . . ?
O1 Fe2 Fe1 81.58(3) . . ?
C4 Fe2 Fe1 66.69(3) . . ?
C6 Fe2 Fe1 132.71(3) . . ?
C5 Fe2 Fe1 93.26(3) . . ?
C7 Fe2 Fe1 156.89(3) . . ?
C31 Fe3 C30 41.26(5) . . ?
C31 Fe3 C39 155.10(7) . . ?
C30 Fe3 C39 119.91(7) . . ?
C31 Fe3 C38 162.58(7) . . ?
C30 Fe3 C38 154.83(7) . . ?
C39 Fe3 C38 40.79(8) . . ?
C31 Fe3 C34 69.26(5) . . ?
C30 Fe3 C34 41.26(5) . . ?
C39 Fe3 C34 107.39(7) . . ?
C38 Fe3 C34 119.63(7) . . ?
C31 Fe3 C35 120.17(6) . . ?
C30 Fe3 C35 107.76(6) . . ?
C39 Fe3 C35 40.74(9) . . ?
C38 Fe3 C35 68.35(7) . . ?
C34 Fe3 C35 126.24(7) . . ?
C31 Fe3 C37 125.59(8) . . ?
C30 Fe3 C37 163.53(7) . . ?
C39 Fe3 C37 68.40(9) . . ?
C38 Fe3 C37 40.27(9) . . ?
C34 Fe3 C37 153.85(7) . . ?
C35 Fe3 C37 68.42(8) . . ?
C31 Fe3 C36 107.30(7) . . ?
C30 Fe3 C36 125.85(6) . . ?
C39 Fe3 C36 68.65(9) . . ?
C38 Fe3 C36 68.40(8) . . ?
C34 Fe3 C36 163.74(7) . . ?
C35 Fe3 C36 40.66(9) . . ?
C37 Fe3 C36 40.94(8) . . ?
C31 Fe3 C32 40.87(5) . . ?
C30 Fe3 C32 69.03(5) . . ?
C39 Fe3 C32 162.80(7) . . ?
C38 Fe3 C32 125.31(7) . . ?
C34 Fe3 C32 68.78(5) . . ?
C35 Fe3 C32 154.82(7) . . ?
C37 Fe3 C32 107.21(7) . . ?
C36 Fe3 C32 119.71(7) . . ?
C31 Fe3 C33 68.77(5) . . ?
C30 Fe3 C33 68.88(5) . . ?
C39 Fe3 C33 125.67(8) . . ?
C38 Fe3 C33 107.37(7) . . ?
C34 Fe3 C33 40.67(5) . . ?
C35 Fe3 C33 163.40(8) . . ?
C37 Fe3 C33 119.42(7) . . ?
C36 Fe3 C33 154.35(7) . . ?
C32 Fe3 C33 40.70(5) . . ?
C21 Fe4 C22 40.64(5) . . ?
C21 Fe4 C29 159.47(6) . . ?
C22 Fe4 C29 158.91(6) . . ?
C21 Fe4 C24 68.53(5) . . ?
C22 Fe4 C24 68.27(5) . . ?
C29 Fe4 C24 108.53(6) . . ?
C21 Fe4 C23 68.50(5) . . ?
C22 Fe4 C23 40.59(5) . . ?
C29 Fe4 C23 123.39(6) . . ?
C24 Fe4 C23 40.61(5) . . ?
C21 Fe4 C28 158.12(6) . . ?
C22 Fe4 C28 122.35(6) . . ?
C29 Fe4 C28 40.62(6) . . ?
C24 Fe4 C28 123.29(6) . . ?
C23 Fe4 C28 107.44(6) . . ?
C21 Fe4 C27 122.09(6) . . ?
C22 Fe4 C27 106.81(6) . . ?
C29 Fe4 C27 68.19(6) . . ?
C24 Fe4 C27 158.76(6) . . ?
C23 Fe4 C27 122.30(6) . . ?
C28 Fe4 C27 40.53(6) . . ?
C21 Fe4 C25 122.86(6) . . ?
C22 Fe4 C25 158.46(6) . . ?
C29 Fe4 C25 40.67(6) . . ?
C24 Fe4 C25 123.95(5) . . ?
C23 Fe4 C25 159.84(6) . . ?
C28 Fe4 C25 68.35(6) . . ?
C27 Fe4 C25 68.18(6) . . ?
C21 Fe4 C26 107.04(6) . . ?
C22 Fe4 C26 122.19(6) . . ?
C29 Fe4 C26 68.23(6) . . ?
C24 Fe4 C26 159.59(6) . . ?
C23 Fe4 C26 158.16(6) . . ?
C28 Fe4 C26 68.29(6) . . ?
C27 Fe4 C26 40.58(6) . . ?
C25 Fe4 C26 40.46(6) . . ?
C21 Fe4 C20 40.81(5) . . ?
C22 Fe4 C20 68.47(5) . . ?
C29 Fe4 C20 123.68(5) . . ?
C24 Fe4 C20 40.81(5) . . ?
C23 Fe4 C20 68.59(5) . . ?
C28 Fe4 C20 159.66(6) . . ?
C27 Fe4 C20 158.58(6) . . ?
C25 Fe4 C20 108.10(5) . . ?
C26 Fe4 C20 122.90(5) . . ?
C4 O1 Fe2 72.37(6) . . ?
C2 C1 C14 122.02(11) . . ?
C2 C1 Fe1 66.95(7) . . ?
C14 C1 Fe1 125.95(9) . . ?
C2 C1 H1 111.6 . . ?
C14 C1 H1 111.6 . . ?
Fe1 C1 H1 111.6 . . ?
C1 C2 C3 125.56(11) . . ?
C1 C2 Fe1 74.45(7) . . ?
C3 C2 Fe1 73.33(7) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 H2 116.7 . . ?
Fe1 C2 H2 116.7 . . ?
C2 C3 C20 118.16(10) . . ?
C2 C3 C4 124.81(10) . . ?
C20 C3 C4 115.58(10) . . ?
C2 C3 Fe1 67.54(6) . . ?
C20 C3 Fe1 120.70(8) . . ?
C4 C3 Fe1 95.30(7) . . ?
O1 C4 C5 115.26(10) . . ?
O1 C4 C3 117.95(10) . . ?
C5 C4 C3 126.64(10) . . ?
O1 C4 Fe2 70.03(6) . . ?
C5 C4 Fe2 73.68(7) . . ?
C3 C4 Fe2 121.62(8) . . ?
C4 C5 C6 119.55(10) . . ?
C4 C5 C30 122.40(10) . . ?
C6 C5 C30 117.73(10) . . ?
C4 C5 Fe2 66.06(6) . . ?
C6 C5 Fe2 69.25(7) . . ?
C30 C5 Fe2 133.46(8) . . ?
C7 C6 C5 128.81(11) . . ?
C7 C6 Fe2 74.67(7) . . ?
C5 C6 Fe2 71.09(7) . . ?
C7 C6 H6 114.1 . . ?
C5 C6 H6 114.1 . . ?
Fe2 C6 H6 114.1 . . ?
C6 C7 C8 122.38(12) . . ?
C6 C7 Fe2 67.73(7) . . ?
C8 C7 Fe2 123.24(9) . . ?
C6 C7 H7 112.2 . . ?
C8 C7 H7 112.2 . . ?
Fe2 C7 H7 112.2 . . ?
C9 C8 C13 118.77(14) . . ?
C9 C8 C7 118.36(14) . . ?
C13 C8 C7 122.84(13) . . ?
C8 C9 C10 120.69(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.43(18) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 F1 119.2(2) . . ?
C10 C11 C12 122.95(15) . . ?
F1 C11 C12 117.9(2) . . ?
C11 C12 C13 118.39(19) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C8 120.75(18) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 118.36(13) . . ?
C19 C14 C1 118.15(12) . . ?
C15 C14 C1 123.41(12) . . ?
C16 C15 C14 121.27(15) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.28(15) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
F2 C17 C18 118.85(17) . . ?
F2 C17 C16 118.54(17) . . ?
C18 C17 C16 122.62(14) . . ?
C17 C18 C19 118.70(16) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C14 120.76(15) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C24 107.25(10) . . ?
C21 C20 C3 127.65(10) . . ?
C24 C20 C3 125.09(10) . . ?
C21 C20 Fe4 69.04(7) . . ?
C24 C20 Fe4 69.31(7) . . ?
C3 C20 Fe4 127.62(8) . . ?
C22 C21 C20 108.22(10) . . ?
C22 C21 Fe4 69.80(7) . . ?
C20 C21 Fe4 70.15(7) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe4 C21 H21 125.9 . . ?
C21 C22 C23 108.35(11) . . ?
C21 C22 Fe4 69.55(7) . . ?
C23 C22 Fe4 69.86(7) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe4 C22 H22 125.8 . . ?
C22 C23 C24 107.85(11) . . ?
C22 C23 Fe4 69.55(7) . . ?
C24 C23 Fe4 69.69(7) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Fe4 C23 H23 126.1 . . ?
C23 C24 C20 108.32(10) . . ?
C23 C24 Fe4 69.70(7) . . ?
C20 C24 Fe4 69.88(7) . . ?
C23 C24 H24 125.8 . . ?
C20 C24 H24 125.8 . . ?
Fe4 C24 H24 125.8 . . ?
C26 C25 C29 107.93(13) . . ?
C26 C25 Fe4 69.81(8) . . ?
C29 C25 Fe4 69.49(8) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 H25 126.0 . . ?
Fe4 C25 H25 126.0 . . ?
C25 C26 C27 107.97(13) . . ?
C25 C26 Fe4 69.73(8) . . ?
C27 C26 Fe4 69.60(8) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe4 C26 H26 126.0 . . ?
C28 C27 C26 108.16(13) . . ?
C28 C27 Fe4 69.67(8) . . ?
C26 C27 Fe4 69.81(8) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe4 C27 H27 125.9 . . ?
C27 C28 C29 107.88(13) . . ?
C27 C28 Fe4 69.80(8) . . ?
C29 C28 Fe4 69.65(8) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe4 C28 H28 126.1 . . ?
C28 C29 C25 108.06(13) . . ?
C28 C29 Fe4 69.74(8) . . ?
C25 C29 Fe4 69.84(8) . . ?
C28 C29 H29 126.0 . . ?
C25 C29 H29 126.0 . . ?
Fe4 C29 H29 126.0 . . ?
C31 C30 C34 107.51(10) . . ?
C31 C30 C5 126.25(10) . . ?
C34 C30 C5 126.25(11) . . ?
C31 C30 Fe3 69.13(7) . . ?
C34 C30 Fe3 69.59(7) . . ?
C5 C30 Fe3 127.07(8) . . ?
C32 C31 C30 108.25(10) . . ?
C32 C31 Fe3 70.31(7) . . ?
C30 C31 Fe3 69.61(7) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe3 C31 H31 125.9 . . ?
C31 C32 C33 107.91(11) . . ?
C31 C32 Fe3 68.82(7) . . ?
C33 C32 Fe3 69.70(7) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
Fe3 C32 H32 126.0 . . ?
C34 C33 C32 108.44(11) . . ?
C34 C33 Fe3 69.32(7) . . ?
C32 C33 Fe3 69.60(7) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe3 C33 H33 125.8 . . ?
C33 C34 C30 107.89(11) . . ?
C33 C34 Fe3 70.00(8) . . ?
C30 C34 Fe3 69.15(7) . . ?
C33 C34 H34 126.1 . . ?
C30 C34 H34 126.1 . . ?
Fe3 C34 H34 126.1 . . ?
C36 C35 C39 108.29(16) . . ?
C36 C35 Fe3 69.78(10) . . ?
C39 C35 Fe3 69.44(10) . . ?
C36 C35 H35 125.9 . . ?
C39 C35 H35 125.9 . . ?
Fe3 C35 H35 125.9 . . ?
C35 C36 C37 107.42(18) . . ?
C35 C36 Fe3 69.56(10) . . ?
C37 C36 Fe3 69.47(10) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
Fe3 C36 H36 126.3 . . ?
C38 C37 C36 108.14(18) . . ?
C38 C37 Fe3 69.71(10) . . ?
C36 C37 Fe3 69.59(10) . . ?
C38 C37 H37 125.9 . . ?
C36 C37 H37 125.9 . . ?
Fe3 C37 H37 125.9 . . ?
C37 C38 C39 108.53(17) . . ?
C37 C38 Fe3 70.02(9) . . ?
C39 C38 Fe3 69.53(9) . . ?
C37 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
Fe3 C38 H38 125.7 . . ?
C35 C39 C38 107.62(19) . . ?
C35 C39 Fe3 69.81(10) . . ?
C38 C39 Fe3 69.69(10) . . ?
C35 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
Fe3 C39 H39 126.2 . . ?
O2 C40 Fe2 177.78(14) . . ?
O3 C41 Fe2 176.95(15) . . ?
O5 C42 Fe1 177.02(15) . . ?
O6 C43 Fe1 176.64(14) . . ?
O4 C44 Fe1 174.49(13) . . ?
C50 C45 C46 120.43(19) . . ?
C50 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 119.9(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.48(19) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C56 C51 C52 122.8(13) . . ?
C56 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 113.3(14) . . ?
C53 C52 H52 123.3 . . ?
C51 C52 H52 123.3 . . ?
C52 C53 C54 123.6(14) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C55 C54 C53 121.3(13) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 116.6(14) . . ?
C56 C55 H55 121.7 . . ?
C54 C55 H55 121.7 . . ?
C55 C56 C51 122.1(14) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C58 C57 C62 120.0(13) . . ?
C58 C57 H57 120.0 . . ?
C62 C57 H57 120.0 . . ?
C59 C58 C57 114.8(15) . . ?
C59 C58 H58 122.6 . . ?
C57 C58 H58 122.6 . . ?
C60 C59 C58 127.3(15) . . ?
C60 C59 H59 116.4 . . ?
C58 C59 H59 116.4 . . ?
C59 C60 C61 116.2(13) . . ?
C59 C60 H60 121.9 . . ?
C61 C60 H60 121.9 . . ?
C62 C61 C60 118.3(14) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C57 123.4(14) . . ?
C61 C62 H62 118.3 . . ?
C57 C62 H62 118.3 . . ?
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 C44 1.7872(15) . ?
Fe1 C43 1.7974(14) . ?
Fe1 C42 1.7990(14) . ?
Fe1 C2 2.0819(12) . ?
Fe1 C3 2.1581(11) . ?
Fe1 C1 2.1798(13) . ?
Fe1 Fe2 2.7905(2) . ?
Fe2 C40 1.7670(15) . ?
Fe2 C41 1.7944(15) . ?
Fe2 O1 2.0174(10) . ?
Fe2 C4 2.0456(11) . ?
Fe2 C6 2.1233(12) . ?
Fe2 C5 2.1479(12) . ?
Fe2 C7 2.2128(12) . ?
Fe3 C31 2.0346(12) . ?
Fe3 C30 2.0409(12) . ?
Fe3 C39 2.0420(16) . ?
Fe3 C38 2.0441(15) . ?
Fe3 C34 2.0469(14) . ?
Fe3 C35 2.0469(16) . ?
Fe3 C37 2.0482(17) . ?
Fe3 C36 2.0499(18) . ?
Fe3 C32 2.0544(13) . ?
Fe3 C33 2.0558(14) . ?
Fe4 C21 2.0499(12) . ?
Fe4 C22 2.0532(13) . ?
Fe4 C29 2.0563(15) . ?
Fe4 C24 2.0572(13) . ?
Fe4 C23 2.0573(13) . ?
Fe4 C28 2.0575(15) . ?
Fe4 C27 2.0591(14) . ?
Fe4 C25 2.0609(14) . ?
Fe4 C26 2.0620(14) . ?
Fe4 C20 2.0648(12) . ?
F1 C11 1.368(2) . ?
F2 C17 1.3675(19) . ?
O1 C4 1.3094(14) . ?
O2 C40 1.148(2) . ?
O3 C41 1.145(2) . ?
O4 C44 1.1486(19) . ?
O5 C42 1.1464(19) . ?
O6 C43 1.1436(18) . ?
C1 C2 1.4114(17) . ?
C1 C14 1.4743(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.4214(16) . ?
C2 H2 1.0000 . ?
C3 C20 1.4839(15) . ?
C3 C4 1.4846(16) . ?
C4 C5 1.4461(16) . ?
C5 C6 1.4491(16) . ?
C5 C30 1.4747(16) . ?
C6 C7 1.4001(18) . ?
C6 H6 1.0000 . ?
C7 C8 1.4766(17) . ?
C7 H7 1.0000 . ?
C8 C9 1.397(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.404(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.4029(19) . ?
C14 C15 1.4030(19) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C18 C19 1.398(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.4347(16) . ?
C20 C24 1.4372(16) . ?
C21 C22 1.4250(17) . ?
C21 H21 1.0000 . ?
C22 C23 1.4259(19) . ?
C22 H22 1.0000 . ?
C23 C24 1.4279(17) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C25 C26 1.426(2) . ?
C25 C29 1.431(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.429(2) . ?
C26 H26 1.0000 . ?
C27 C28 1.426(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.428(2) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.4360(17) . ?
C30 C34 1.4402(16) . ?
C31 C32 1.4276(17) . ?
C31 H31 1.0000 . ?
C32 C33 1.4293(19) . ?
C32 H32 1.0000 . ?
C33 C34 1.4259(19) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 C36 1.423(3) . ?
C35 C39 1.423(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.433(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.409(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.424(3) . ?
C38 H38 1.0000 . ?
C39 H39 1.0000 . ?
C45 C50 1.371(3) . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.381(16) . ?
C51 C52 1.383(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.342(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.381(16) . ?
C57 C62 1.400(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.362(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.421(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.341(14) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
