# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lh-0918_auto
_database_code_depnum_ccdc_archive 'CCDC 2211992'
loop_
_audit_author_name
_audit_author_address
'Hong Lv'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Fe O2'
_chemical_formula_sum            'C23 H16 Fe O2'
_chemical_formula_weight         380.21
_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 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   6.7731(6)
_cell_length_b                   10.9956(11)
_cell_length_c                   12.2301(6)
_cell_angle_alpha                72.319(7)
_cell_angle_beta                 75.206(6)
_cell_angle_gamma                77.254(8)
_cell_volume                     828.85(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      54.8960
_cell_measurement_theta_min      3.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.520
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  99.00   0.50    4.00    --   65.14-134.00 120.00  146
  2  ω     82.00 107.00   0.50    4.00    --   65.14 134.00-173.00   50
  3  ω     81.00 107.00   0.50    4.00    --   65.14 135.00   6.00   52
  4  ω     36.00  89.00   0.50    4.00    --   65.14-135.00 -59.00  106
  5  ω     92.00 118.00   0.50    4.00    --   65.14-135.00 -59.00   52
  6  ω   -118.00 -28.00   0.50    4.00    --  -67.48 134.00-173.00  180
  7  ω   -131.00-106.00   0.50    4.00    --  -67.48-134.00 120.00   50
  8  ω   -138.00-108.00   0.50    4.00    --  -67.48-135.00 -59.00   60
  9  ω     -6.00  21.00   0.50    0.94    --   -1.17 -99.00-180.00   54
 10  ω     -2.00  26.00   0.50    0.94    --   -1.17 -99.00-120.00   56
 11  ω     -7.00  27.00   0.50    0.94    --   -1.17 -99.00 -30.00   68
 12  ω     -8.00  17.00   0.50    0.94    --   -1.17 -99.00 120.00   50
 13  ω      6.00  33.00   0.50    0.94    --   -1.17 -99.00  60.00   54
 14  ω      0.00  27.00   0.50    0.94    --   -1.17 -99.00  30.00   54
 15  ω     -9.00  88.00   0.50    4.00    --   65.14 -57.00 -60.00  194
 16  ω    102.00 138.00   0.50    4.00    --   65.14  77.00-180.00   72
 17  ω     43.00 133.00   0.50    4.00    --   65.14  57.00-180.00  180
 18  ω      8.00  93.00   0.50    4.00    --   65.14 -77.00 -60.00  170
 19  ω     37.00  80.00   0.50    4.00    --   65.14  77.00-180.00   86
 20  ω   -138.00-105.00   0.50    4.00    --  -67.48-125.00  60.00   66
 21  ω    -83.00 -49.00   0.50    4.00    --  -67.48 -57.00 -30.00   68
 22  ω    -92.00 -40.00   0.50    4.00    --  -67.48 -77.00 120.00  104
 23  ω   -140.00 -90.00   0.50    4.00    --  -67.48 -99.00 -30.00  100
 24  ω   -134.00 -90.00   0.50    4.00    --  -67.48 -99.00-120.00   88
 25  ω   -141.00 -95.00   0.50    4.00    --  -67.48 -77.00 120.00   92
 26  ω   -133.00 -86.00   0.50    4.00    --  -67.48 -57.00 -30.00   94
 27  ω   -135.00-110.00   0.50    4.00    --  -67.48 -99.00 -60.00   50
 28  ω   -102.00 -77.00   0.50    4.00    --  -67.48 135.00   6.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1279763000
_diffrn_orient_matrix_UB_12      -0.0220703000
_diffrn_orient_matrix_UB_13      0.1049634000
_diffrn_orient_matrix_UB_21      -0.1620167000
_diffrn_orient_matrix_UB_22      0.0315893000
_diffrn_orient_matrix_UB_23      -0.0525099000
_diffrn_orient_matrix_UB_31      0.0151177000
_diffrn_orient_matrix_UB_32      -0.1235321000
_diffrn_orient_matrix_UB_33      0.0000697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2552
_reflns_number_total             3091
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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         1.201
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.109
_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)+(0.0928P)²+0.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.51040(9) 0.88579(5) 0.31828(4) 0.0322(2) Uani 1 1 d . . . . .
O002 O 0.1811(4) 0.6210(3) 0.4603(2) 0.0362(6) Uani 1 1 d . . . . .
O003 O 0.0831(4) 0.7536(3) 0.5753(2) 0.0455(7) Uani 1 1 d . . . . .
C004 C 0.4273(6) 0.7446(4) 0.4647(3) 0.0325(8) Uani 1 1 d . . . . .
C005 C 0.5794(6) 0.6871(4) 0.3812(3) 0.0321(8) Uani 1 1 d . . . . .
C006 C 0.3254(6) 0.5649(4) 0.3786(3) 0.0308(8) Uani 1 1 d . . . . .
C007 C 0.5269(6) 0.5933(4) 0.3372(3) 0.0281(8) Uani 1 1 d . . . . .
C008 C 0.6584(6) 0.5306(4) 0.2562(3) 0.0304(8) Uani 1 1 d . . . . .
H008 H 0.796324 0.548017 0.227781 0.036 Uiso 1 1 calc R U . . .
C009 C 0.5953(6) 0.4441(4) 0.2159(3) 0.0320(8) Uani 1 1 d . . . . .
C00A C 0.2577(6) 0.4780(4) 0.3412(3) 0.0361(9) Uani 1 1 d . . . . .
H00A H 0.120691 0.459229 0.371098 0.043 Uiso 1 1 calc R U . . .
C00B C 0.5138(7) 0.8343(4) 0.4925(3) 0.0389(10) Uani 1 1 d . . . . .
H00B H 0.446442 0.885291 0.545663 0.047 Uiso 1 1 calc R U . . .
C00C C 0.7391(6) 0.3776(4) 0.1285(3) 0.0330(8) Uani 1 1 d . . . . .
C00D C 0.3913(6) 0.4182(4) 0.2597(3) 0.0350(9) Uani 1 1 d . . . . .
H00D H 0.344594 0.358938 0.233062 0.042 Uiso 1 1 calc R U . . .
C00E C 0.2212(6) 0.7108(4) 0.5055(3) 0.0341(9) Uani 1 1 d . . . . .
C00F C 0.6688(7) 0.3563(4) 0.0395(3) 0.0381(9) Uani 1 1 d . . . . .
H00F H 0.527173 0.381938 0.034635 0.046 Uiso 1 1 calc R U . . .
C00G C 0.7603(6) 0.7451(4) 0.3580(3) 0.0345(9) Uani 1 1 d . . . . .
H00G H 0.886546 0.727055 0.305697 0.041 Uiso 1 1 calc R U . . .
C00H C 0.4484(7) 0.9286(5) 0.1546(3) 0.0457(11) Uani 1 1 d . . . . .
H00H H 0.467630 0.868604 0.109474 0.055 Uiso 1 1 calc R U . . .
C00I C 0.7173(7) 0.8349(4) 0.4273(3) 0.0403(10) Uani 1 1 d . . . . .
H00I H 0.811082 0.886666 0.429153 0.048 Uiso 1 1 calc R U . . .
C00J C 0.5934(8) 1.0009(4) 0.1527(4) 0.0479(11) Uani 1 1 d . . . . .
H00J H 0.728560 0.999413 0.105346 0.057 Uiso 1 1 calc R U . . .
C00K C 0.9468(7) 0.3373(5) 0.1346(3) 0.0435(10) Uani 1 1 d . . . . .
H00K H 0.997299 0.351155 0.194835 0.052 Uiso 1 1 calc R U . . .
C00L C 0.8052(8) 0.2976(4) -0.0423(4) 0.0471(11) Uani 1 1 d . . . . .
H00L H 0.757043 0.284947 -0.103926 0.057 Uiso 1 1 calc R U . . .
C00M C 1.0802(7) 0.2772(5) 0.0536(4) 0.0482(11) Uani 1 1 d . . . . .
H00M H 1.221327 0.249162 0.058812 0.058 Uiso 1 1 calc R U . . .
C00N C 1.0088(8) 0.2578(5) -0.0348(4) 0.0485(11) Uani 1 1 d . . . . .
H00N H 1.100873 0.216833 -0.090552 0.058 Uiso 1 1 calc R U . . .
C00O C 0.3038(9) 1.0536(5) 0.2837(4) 0.0601(15) Uani 1 1 d . . . . .
H00O H 0.208695 1.092853 0.339792 0.072 Uiso 1 1 calc R U . . .
C00P C 0.5078(9) 1.0768(5) 0.2324(4) 0.0562(13) Uani 1 1 d . . . . .
H00P H 0.575974 1.134081 0.248889 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.2675(8) 0.9593(5) 0.2349(4) 0.0575(13) Uani 1 1 d . . . . .
H00Q H 0.143552 0.923800 0.253377 0.069 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
Fe01 C004 2.029(4) . ?
Fe01 C005 2.072(4) . ?
Fe01 C00B 2.036(4) . ?
Fe01 C00G 2.074(4) . ?
Fe01 C00H 2.044(4) . ?
Fe01 C00I 2.052(4) . ?
Fe01 C00J 2.048(4) . ?
Fe01 C00O 2.057(4) . ?
Fe01 C00P 2.042(5) . ?
Fe01 C00Q 2.042(5) . ?
O002 C006 1.394(4) . ?
O002 C00E 1.372(5) . ?
O003 C00E 1.211(5) . ?
C004 C005 1.440(5) . ?
C004 C00B 1.411(6) . ?
C004 C00E 1.448(5) . ?
C005 C007 1.441(5) . ?
C005 C00G 1.430(5) . ?
C006 C007 1.398(5) . ?
C006 C00A 1.378(6) . ?
C007 C008 1.394(5) . ?
C008 H008 0.9500 . ?
C008 C009 1.379(5) . ?
C009 C00C 1.501(5) . ?
C009 C00D 1.407(5) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.386(6) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.405(6) . ?
C00C C00F 1.392(5) . ?
C00C C00K 1.393(6) . ?
C00D H00D 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00L 1.389(6) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.426(6) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.386(7) . ?
C00H C00Q 1.408(7) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00P 1.405(7) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.383(6) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.369(7) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.378(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00P 1.408(8) . ?
C00O C00Q 1.435(8) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 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
C004 Fe01 C005 41.09(14) . . ?
C004 Fe01 C00B 40.62(16) . . ?
C004 Fe01 C00G 68.17(16) . . ?
C004 Fe01 C00H 130.61(17) . . ?
C004 Fe01 C00I 67.79(16) . . ?
C004 Fe01 C00J 168.15(17) . . ?
C004 Fe01 C00O 118.01(19) . . ?
C004 Fe01 C00P 150.51(19) . . ?
C004 Fe01 C00Q 109.43(18) . . ?
C005 Fe01 C00G 40.35(15) . . ?
C00B Fe01 C005 68.75(15) . . ?
C00B Fe01 C00G 68.20(16) . . ?
C00B Fe01 C00H 168.52(18) . . ?
C00B Fe01 C00I 40.21(16) . . ?
C00B Fe01 C00J 150.23(19) . . ?
C00B Fe01 C00O 107.93(18) . . ?
C00B Fe01 C00P 117.02(18) . . ?
C00B Fe01 C00Q 129.80(19) . . ?
C00H Fe01 C005 109.25(17) . . ?
C00H Fe01 C00G 118.14(18) . . ?
C00H Fe01 C00I 150.59(19) . . ?
C00H Fe01 C00J 39.60(19) . . ?
C00H Fe01 C00O 68.16(19) . . ?
C00I Fe01 C005 68.05(16) . . ?
C00I Fe01 C00G 40.44(16) . . ?
C00I Fe01 C00O 128.4(2) . . ?
C00J Fe01 C005 129.38(17) . . ?
C00J Fe01 C00G 108.91(18) . . ?
C00J Fe01 C00I 118.03(19) . . ?
C00J Fe01 C00O 67.6(2) . . ?
C00O Fe01 C005 151.9(2) . . ?
C00O Fe01 C00G 166.4(2) . . ?
C00P Fe01 C005 166.89(19) . . ?
C00P Fe01 C00G 128.8(2) . . ?
C00P Fe01 C00H 67.52(19) . . ?
C00P Fe01 C00I 108.1(2) . . ?
C00P Fe01 C00J 40.20(19) . . ?
C00P Fe01 C00O 40.2(2) . . ?
C00Q Fe01 C005 118.55(19) . . ?
C00Q Fe01 C00G 151.2(2) . . ?
C00Q Fe01 C00H 40.3(2) . . ?
C00Q Fe01 C00I 167.4(2) . . ?
C00Q Fe01 C00J 67.2(2) . . ?
C00Q Fe01 C00O 41.0(2) . . ?
C00Q Fe01 C00P 67.9(2) . . ?
C00E O002 C006 123.4(3) . . ?
C005 C004 Fe01 71.1(2) . . ?
C005 C004 C00E 121.4(3) . . ?
C00B C004 Fe01 70.0(2) . . ?
C00B C004 C005 108.9(3) . . ?
C00B C004 C00E 129.6(3) . . ?
C00E C004 Fe01 123.8(3) . . ?
C004 C005 Fe01 67.8(2) . . ?
C004 C005 C007 119.6(3) . . ?
C007 C005 Fe01 125.1(3) . . ?
C00G C005 Fe01 69.9(2) . . ?
C00G C005 C004 106.5(3) . . ?
C00G C005 C007 133.8(3) . . ?
O002 C006 C007 122.8(3) . . ?
C00A C006 O002 115.7(3) . . ?
C00A C006 C007 121.6(3) . . ?
C006 C007 C005 116.7(3) . . ?
C008 C007 C005 125.6(3) . . ?
C008 C007 C006 117.7(3) . . ?
C007 C008 H008 118.9 . . ?
C009 C008 C007 122.3(3) . . ?
C009 C008 H008 118.9 . . ?
C008 C009 C00C 121.5(3) . . ?
C008 C009 C00D 118.2(3) . . ?
C00D C009 C00C 120.3(3) . . ?
C006 C00A H00A 120.3 . . ?
C006 C00A C00D 119.4(4) . . ?
C00D C00A H00A 120.3 . . ?
Fe01 C00B H00B 125.6 . . ?
C004 C00B Fe01 69.4(2) . . ?
C004 C00B H00B 126.1 . . ?
C00I C00B Fe01 70.5(2) . . ?
C00I C00B C004 107.8(3) . . ?
C00I C00B H00B 126.1 . . ?
C00F C00C C009 120.9(4) . . ?
C00F C00C C00K 118.7(4) . . ?
C00K C00C C009 120.3(3) . . ?
C009 C00D H00D 119.6 . . ?
C00A C00D C009 120.8(4) . . ?
C00A C00D H00D 119.6 . . ?
O002 C00E C004 116.1(3) . . ?
O003 C00E O002 117.6(4) . . ?
O003 C00E C004 126.3(4) . . ?
C00C C00F H00F 119.9 . . ?
C00L C00F C00C 120.1(4) . . ?
C00L C00F H00F 119.9 . . ?
Fe01 C00G H00G 126.8 . . ?
C005 C00G Fe01 69.8(2) . . ?
C005 C00G H00G 126.1 . . ?
C00I C00G Fe01 69.0(2) . . ?
C00I C00G C005 107.8(3) . . ?
C00I C00G H00G 126.1 . . ?
Fe01 C00H H00H 125.6 . . ?
C00J C00H Fe01 70.4(2) . . ?
C00J C00H H00H 125.9 . . ?
C00J C00H C00Q 108.2(4) . . ?
C00Q C00H Fe01 69.8(2) . . ?
C00Q C00H H00H 125.9 . . ?
Fe01 C00I H00I 126.2 . . ?
C00B C00I Fe01 69.3(2) . . ?
C00B C00I C00G 108.9(4) . . ?
C00B C00I H00I 125.5 . . ?
C00G C00I Fe01 70.6(2) . . ?
C00G C00I H00I 125.5 . . ?
Fe01 C00J H00J 126.3 . . ?
C00H C00J Fe01 70.0(2) . . ?
C00H C00J H00J 125.6 . . ?
C00H C00J C00P 108.9(4) . . ?
C00P C00J Fe01 69.7(3) . . ?
C00P C00J H00J 125.6 . . ?
C00C C00K H00K 119.8 . . ?
C00M C00K C00C 120.5(4) . . ?
C00M C00K H00K 119.8 . . ?
C00F C00L H00L 119.8 . . ?
C00N C00L C00F 120.4(4) . . ?
C00N C00L H00L 119.8 . . ?
C00K C00M H00M 119.9 . . ?
C00N C00M C00K 120.2(4) . . ?
C00N C00M H00M 119.9 . . ?
C00L C00N C00M 120.1(4) . . ?
C00L C00N H00N 120.0 . . ?
C00M C00N H00N 120.0 . . ?
Fe01 C00O H00O 126.6 . . ?
C00P C00O Fe01 69.3(3) . . ?
C00P C00O H00O 126.7 . . ?
C00P C00O C00Q 106.7(4) . . ?
C00Q C00O Fe01 68.9(3) . . ?
C00Q C00O H00O 126.7 . . ?
Fe01 C00P H00P 125.2 . . ?
C00J C00P Fe01 70.1(3) . . ?
C00J C00P C00O 108.4(5) . . ?
C00J C00P H00P 125.8 . . ?
C00O C00P Fe01 70.5(3) . . ?
C00O C00P H00P 125.8 . . ?
Fe01 C00Q H00Q 125.5 . . ?
C00H C00Q Fe01 69.9(3) . . ?
C00H C00Q C00O 107.9(5) . . ?
C00H C00Q H00Q 126.1 . . ?
C00O C00Q Fe01 70.1(3) . . ?
C00O C00Q H00Q 126.1 . . ?

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
Fe01 C004 C005 C007 -118.9(3) . . . . ?
Fe01 C004 C005 C00G 59.5(3) . . . . ?
Fe01 C004 C00B C00I -60.3(3) . . . . ?
Fe01 C004 C00E O002 87.5(4) . . . . ?
Fe01 C004 C00E O003 -92.8(4) . . . . ?
Fe01 C005 C007 C006 -81.7(4) . . . . ?
Fe01 C005 C007 C008 97.4(4) . . . . ?
Fe01 C005 C00G C00I 58.6(3) . . . . ?
Fe01 C00B C00I C00G -59.7(3) . . . . ?
Fe01 C00G C00I C00B 58.9(3) . . . . ?
Fe01 C00H C00J C00P -59.0(3) . . . . ?
Fe01 C00H C00Q C00O 60.1(3) . . . . ?
Fe01 C00J C00P C00O -60.4(3) . . . . ?
Fe01 C00O C00P C00J 60.1(3) . . . . ?
Fe01 C00O C00Q C00H -60.0(3) . . . . ?
O002 C006 C007 C005 -1.4(5) . . . . ?
O002 C006 C007 C008 179.5(3) . . . . ?
O002 C006 C00A C00D 179.8(3) . . . . ?
C004 C005 C007 C006 0.8(5) . . . . ?
C004 C005 C007 C008 179.9(3) . . . . ?
C004 C005 C00G Fe01 -58.2(3) . . . . ?
C004 C005 C00G C00I 0.5(4) . . . . ?
C004 C00B C00I Fe01 59.6(3) . . . . ?
C004 C00B C00I C00G 0.0(5) . . . . ?
C005 C004 C00B Fe01 60.7(3) . . . . ?
C005 C004 C00B C00I 0.3(4) . . . . ?
C005 C004 C00E O002 0.3(5) . . . . ?
C005 C004 C00E O003 180.0(4) . . . . ?
C005 C007 C008 C009 -178.4(4) . . . . ?
C005 C00G C00I Fe01 -59.1(3) . . . . ?
C005 C00G C00I C00B -0.3(5) . . . . ?
C006 O002 C00E O003 179.4(3) . . . . ?
C006 O002 C00E C004 -0.9(5) . . . . ?
C006 C007 C008 C009 0.7(6) . . . . ?
C006 C00A C00D C009 0.7(6) . . . . ?
C007 C005 C00G Fe01 119.9(5) . . . . ?
C007 C005 C00G C00I 178.5(4) . . . . ?
C007 C006 C00A C00D -0.7(6) . . . . ?
C007 C008 C009 C00C 179.9(3) . . . . ?
C007 C008 C009 C00D -0.7(6) . . . . ?
C008 C009 C00C C00F -141.5(4) . . . . ?
C008 C009 C00C C00K 37.8(6) . . . . ?
C008 C009 C00D C00A 0.0(6) . . . . ?
C009 C00C C00F C00L 178.4(4) . . . . ?
C009 C00C C00K C00M -179.4(4) . . . . ?
C00A C006 C007 C005 179.2(3) . . . . ?
C00A C006 C007 C008 0.0(6) . . . . ?
C00B C004 C005 Fe01 -60.0(3) . . . . ?
C00B C004 C005 C007 -178.9(3) . . . . ?
C00B C004 C005 C00G -0.5(4) . . . . ?
C00B C004 C00E O002 178.6(4) . . . . ?
C00B C004 C00E O003 -1.7(7) . . . . ?
C00C C009 C00D C00A 179.4(3) . . . . ?
C00C C00F C00L C00N 1.4(7) . . . . ?
C00C C00K C00M C00N 0.6(7) . . . . ?
C00D C009 C00C C00F 39.1(5) . . . . ?
C00D C009 C00C C00K -141.6(4) . . . . ?
C00E O002 C006 C007 1.5(6) . . . . ?
C00E O002 C006 C00A -179.0(3) . . . . ?
C00E C004 C005 Fe01 118.6(4) . . . . ?
C00E C004 C005 C007 -0.3(6) . . . . ?
C00E C004 C005 C00G 178.1(3) . . . . ?
C00E C004 C00B Fe01 -117.8(4) . . . . ?
C00E C004 C00B C00I -178.1(4) . . . . ?
C00F C00C C00K C00M 0.0(6) . . . . ?
C00F C00L C00N C00M -0.7(7) . . . . ?
C00G C005 C007 C006 -177.1(4) . . . . ?
C00G C005 C007 C008 2.0(7) . . . . ?
C00H C00J C00P Fe01 59.3(3) . . . . ?
C00H C00J C00P C00O -1.1(5) . . . . ?
C00J C00H C00Q Fe01 -60.1(3) . . . . ?
C00J C00H C00Q C00O 0.0(5) . . . . ?
C00K C00C C00F C00L -1.0(6) . . . . ?
C00K C00M C00N C00L -0.3(7) . . . . ?
C00P C00O C00Q Fe01 59.3(3) . . . . ?
C00P C00O C00Q C00H -0.6(5) . . . . ?
C00Q C00H C00J Fe01 59.7(3) . . . . ?
C00Q C00H C00J C00P 0.7(5) . . . . ?
C00Q C00O C00P Fe01 -59.1(3) . . . . ?
C00Q C00O C00P C00J 1.1(5) . . . . ?


_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 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# 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_lv-0922_auto
_database_code_depnum_ccdc_archive 'CCDC 2211993'
loop_
_audit_author_name
_audit_author_address
'Hong Lv'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H14 Fe O3)'
_chemical_formula_sum            'C36 H28 Fe2 O6'
_chemical_formula_weight         668.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.4854(4)
_cell_length_b                   11.7036(4)
_cell_length_c                   12.3518(4)
_cell_angle_alpha                72.325(3)
_cell_angle_beta                 79.087(3)
_cell_angle_gamma                75.017(3)
_cell_volume                     1384.97(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10724
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      60.1320
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16150
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.272
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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      3.00  74.00   0.50    0.05    --   76.57 -77.00  90.00  142
  2  ω     54.00 134.00   0.50    0.05    --   76.57  57.00   0.00  160
  3  ω     57.00  96.00   0.50    0.05    --   76.57 -57.00-150.00   78
  4  ω     11.00  98.00   0.50    0.05    --   76.57 -77.00-180.00  174
  5  ω     14.00  48.00   0.50    0.05    --   76.57 -57.00-150.00   68
  6  ω     73.00 105.00   0.50    0.05    --   76.57  30.00 -41.00   64
  7  ω     24.00  63.00   0.50    0.05    --   76.57 -30.00 158.00   78
  8  ω     53.00  98.00   0.50    0.05    --   76.57-125.00 120.00   90
  9  ω      2.00 102.00   0.50    0.05    --   76.57 -99.00-180.00  200
 10  ω    -24.00  74.00   0.50    0.05    --   -0.78  30.00 -41.00  196
 11  ω    -61.00   1.00   0.50    0.05    --  -78.14  30.00 -41.00  124
 12  ω   -107.00 -20.00   0.50    0.05    --  -78.14 125.00   0.00  174
 13  ω   -103.00 -11.00   0.50    0.05    --  -78.14  77.00   0.00  184
 14  ω   -150.00 -97.00   0.50    0.05    --  -78.14 -99.00-180.00  106
 15  ω   -142.00-113.00   0.50    0.05    --  -78.14 -99.00 -90.00   58
 16  ω     -8.00  21.00   0.50    0.05    --   -0.78 -99.00-180.00   58
 17  ω     -7.00  31.00   0.50    0.05    --   -0.78 -99.00 150.00   76
 18  ω    -77.00 -42.00   0.50    0.05    --   -0.78 -30.00 158.00   70
 19  ω   -150.00 -56.00   0.50    0.05    --  -78.14 -57.00  90.00  188
 20  ω   -152.00 -57.00   0.50    0.05    --  -78.14 -30.00 158.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1227334000
_diffrn_orient_matrix_UB_12      -0.0100078000
_diffrn_orient_matrix_UB_13      0.0232145000
_diffrn_orient_matrix_UB_21      -0.0429412000
_diffrn_orient_matrix_UB_22      0.1004684000
_diffrn_orient_matrix_UB_23      0.0383513000
_diffrn_orient_matrix_UB_31      -0.0288215000
_diffrn_orient_matrix_UB_32      -0.0701946000
_diffrn_orient_matrix_UB_33      0.1054978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             6127
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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         0.862
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+0.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C16(H16), C22(H22), C24(H24), C26(H26), C28(H28),
 C30(H30), C32(H32), C9(H9), C19(H19), C5(H5), C11(H11), C23(H23), C13(H13),
 C27(H27), C7(H7), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76595(3) 0.30006(2) 1.04689(2) 0.01164(9) Uani 1 1 d . . . . .
Fe2 Fe 0.76070(3) 0.92986(2) 0.76193(2) 0.01259(9) Uani 1 1 d . . . . .
O1 O 0.51011(13) 0.30335(13) 0.81334(12) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.90097(14) 0.46186(12) 0.76131(12) 0.0178(3) Uani 1 1 d . . . . .
O6 O 1.06860(14) 0.74218(12) 0.57156(12) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.66882(15) 1.03299(13) 0.46306(12) 0.0217(3) Uani 1 1 d . . . . .
O2 O 1.07428(14) 0.36915(14) 0.85667(13) 0.0230(3) Uani 1 1 d . . . . .
O5 O 0.57167(17) 1.18636(14) 0.53969(14) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.7703(2) 1.05795(16) 0.60965(16) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.87453(19) 0.95162(16) 0.60435(15) 0.0125(3) Uani 1 1 d . . . . .
C6 C 0.87293(19) 0.88609(17) 0.52197(15) 0.0132(4) Uani 1 1 d . . . . .
C8 C 0.70062(18) 0.37992(16) 0.79206(15) 0.0119(3) Uani 1 1 d . . . . .
C10 C 0.7871(2) 1.10560(17) 0.69857(17) 0.0174(4) Uani 1 1 d . . . . .
H10 H 0.731780 1.175013 0.720689 0.021 Uiso 1 1 calc R U . . .
C12 C 0.88922(19) 0.27343(17) 0.90597(16) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.9021(2) 1.02953(17) 0.74728(17) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.937909 1.040226 0.807772 0.020 Uiso 1 1 calc R U . . .
C16 C 0.8243(2) 0.35812(18) 1.16682(17) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.908767 0.331487 1.194160 0.023 Uiso 1 1 calc R U . . .
C18 C 0.57993(19) 0.39038(17) 0.75168(16) 0.0139(4) Uani 1 1 d . . . . .
C20 C 0.75475(19) 0.28360(16) 0.88782(15) 0.0123(3) Uani 1 1 d . . . . .
C22 C 0.6527(2) 0.46762(17) 1.06028(17) 0.0168(4) Uani 1 1 d . . . . .
H22 H 0.602594 0.527162 1.003826 0.020 Uiso 1 1 calc R U . . .
C24 C 0.7042(2) 0.18851(17) 0.97507(16) 0.0152(4) Uani 1 1 d . . . . .
H24 H 0.617275 0.173658 0.985349 0.018 Uiso 1 1 calc R U . . .
C26 C 0.7120(2) 0.30374(19) 1.21383(17) 0.0199(4) Uani 1 1 d . . . . .
H26 H 0.708604 0.234368 1.278014 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7874(2) 0.45932(17) 1.07172(17) 0.0172(4) Uani 1 1 d . . . . .
H28 H 0.842949 0.512105 1.024192 0.021 Uiso 1 1 calc R U . . .
C30 C 0.7374(2) 0.56075(18) 0.63753(17) 0.0186(4) Uani 1 1 d . . . . .
H30 H 0.790285 0.619426 0.599559 0.022 Uiso 1 1 calc R U . . .
C32 C 0.6060(2) 0.37156(19) 1.14779(17) 0.0194(4) Uani 1 1 d . . . . .
H32 H 0.519359 0.355460 1.160038 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7682(2) 0.93032(18) 0.45498(17) 0.0175(4) Uani 1 1 d . . . . .
C36 C 0.96821(19) 0.78174(17) 0.50421(16) 0.0146(4) Uani 1 1 d . . . . .
C9 C 0.95570(19) 0.93435(17) 0.69135(16) 0.0146(4) Uani 1 1 d . . . . .
H9 H 1.032002 0.870583 0.708801 0.018 Uiso 1 1 calc R U . . .
C19 C 0.5400(2) 0.48303(18) 0.65589(17) 0.0185(4) Uani 1 1 d . . . . .
H19 H 0.459588 0.488118 0.628210 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8084(2) 0.11958(17) 1.04426(17) 0.0180(4) Uani 1 1 d . . . . .
H5 H 0.802134 0.050115 1.107863 0.022 Uiso 1 1 calc R U . . .
C21 C 0.77798(19) 0.46536(17) 0.73143(16) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.6182(2) 0.56848(18) 0.60050(17) 0.0206(4) Uani 1 1 d . . . . .
H11 H 0.589222 0.633135 0.536243 0.025 Uiso 1 1 calc R U . . .
C23 C 0.9226(2) 0.17171(17) 1.00257(17) 0.0179(4) Uani 1 1 d . . . . .
H23 H 1.005236 0.144170 1.033102 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9641(2) 0.36644(18) 0.84360(16) 0.0166(4) Uani 1 1 d . . . . .
C25 C 0.6627(2) 1.09971(18) 0.53921(17) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.9569(2) 0.72566(19) 0.42318(17) 0.0190(4) Uani 1 1 d . . . . .
H13 H 1.022153 0.655883 0.411242 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7477(2) 0.79156(19) 0.91079(18) 0.0238(4) Uani 1 1 d . . . . .
H27 H 0.817123 0.748220 0.956882 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8498(2) 0.7721(2) 0.35964(19) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.841983 0.732922 0.304883 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3895(2) 0.3063(2) 0.77278(19) 0.0223(4) Uani 1 1 d . . . . .
H29A H 0.409871 0.294153 0.695776 0.033 Uiso 1 1 calc R U . . .
H29B H 0.328689 0.386072 0.770326 0.033 Uiso 1 1 calc R U . . .
H29C H 0.347466 0.240867 0.824531 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1674(2) 0.63653(19) 0.55546(19) 0.0236(5) Uani 1 1 d . . . . .
H15A H 1.207754 0.652542 0.475468 0.035 Uiso 1 1 calc R U . . .
H15B H 1.125880 0.565784 0.574387 0.035 Uiso 1 1 calc R U . . .
H15C H 1.236271 0.618971 0.605493 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7177(3) 0.7590(2) 0.8190(2) 0.0296(5) Uani 1 1 d . . . . .
H31 H 0.763636 0.689350 0.792461 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7546(2) 0.8739(2) 0.37470(18) 0.0231(4) Uani 1 1 d . . . . .
H2 H 0.681436 0.904907 0.331264 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6552(3) 0.9007(2) 0.9216(2) 0.0374(7) Uani 1 1 d . . . . .
H33 H 0.651140 0.943698 0.976646 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5702(3) 0.9343(3) 0.8359(3) 0.0503(9) Uani 1 1 d . . . . .
H17 H 0.499110 1.004321 0.822921 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6086(3) 0.8467(3) 0.7735(2) 0.0460(8) Uani 1 1 d . . . . .
H35 H 0.567755 0.846701 0.711053 0.055 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 C12 2.0166(19) . ?
Fe1 C16 2.0492(19) . ?
Fe1 C20 2.0591(18) . ?
Fe1 C22 2.0497(19) . ?
Fe1 C24 2.0659(18) . ?
Fe1 C26 2.0429(19) . ?
Fe1 C28 2.0513(19) . ?
Fe1 C32 2.045(2) . ?
Fe1 C5 2.0521(19) . ?
Fe1 C23 2.0340(19) . ?
Fe2 C1 2.0222(19) . ?
Fe2 C4 2.0626(18) . ?
Fe2 C10 2.0383(19) . ?
Fe2 C14 2.063(2) . ?
Fe2 C9 2.073(2) . ?
Fe2 C27 2.057(2) . ?
Fe2 C31 2.047(2) . ?
Fe2 C33 2.047(2) . ?
Fe2 C17 2.028(3) . ?
Fe2 C35 2.036(3) . ?
O1 C18 1.363(2) . ?
O1 C29 1.435(2) . ?
O4 C21 1.395(2) . ?
O4 C3 1.379(2) . ?
O6 C36 1.364(2) . ?
O6 C15 1.432(2) . ?
O3 C34 1.388(2) . ?
O3 C25 1.377(2) . ?
O2 C3 1.206(3) . ?
O5 C25 1.200(2) . ?
C1 C4 1.438(2) . ?
C1 C10 1.430(3) . ?
C1 C25 1.448(3) . ?
C4 C6 1.453(2) . ?
C4 C9 1.430(3) . ?
C6 C34 1.396(3) . ?
C6 C36 1.409(3) . ?
C8 C18 1.410(3) . ?
C8 C20 1.451(2) . ?
C8 C21 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C14 1.415(3) . ?
C12 C20 1.438(3) . ?
C12 C23 1.430(3) . ?
C12 C3 1.449(3) . ?
C14 H14 0.9500 . ?
C14 C9 1.425(3) . ?
C16 H16 0.9500 . ?
C16 C26 1.425(3) . ?
C16 C28 1.422(3) . ?
C18 C19 1.387(3) . ?
C20 C24 1.429(3) . ?
C22 H22 0.9500 . ?
C22 C28 1.421(3) . ?
C22 C32 1.421(3) . ?
C24 H24 0.9500 . ?
C24 C5 1.433(3) . ?
C26 H26 0.9500 . ?
C26 C32 1.423(3) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C21 1.388(3) . ?
C30 C11 1.383(3) . ?
C32 H32 0.9500 . ?
C34 C2 1.393(3) . ?
C36 C13 1.389(3) . ?
C9 H9 0.9500 . ?
C19 H19 0.9500 . ?
C19 C11 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C23 1.423(3) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C7 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C31 1.411(3) . ?
C27 C33 1.416(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.378(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C35 1.402(4) . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C33 C17 1.412(5) . ?
C17 H17 0.9500 . ?
C17 C35 1.399(5) . ?
C35 H35 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
C12 Fe1 C16 121.52(8) . . ?
C12 Fe1 C20 41.32(7) . . ?
C12 Fe1 C22 123.86(8) . . ?
C12 Fe1 C24 68.89(8) . . ?
C12 Fe1 C26 157.29(9) . . ?
C12 Fe1 C28 107.34(8) . . ?
C12 Fe1 C32 160.42(8) . . ?
C12 Fe1 C5 68.56(8) . . ?
C12 Fe1 C23 41.33(8) . . ?
C16 Fe1 C20 158.16(8) . . ?
C16 Fe1 C22 68.27(8) . . ?
C16 Fe1 C24 159.74(8) . . ?
C16 Fe1 C28 40.59(8) . . ?
C16 Fe1 C5 123.21(8) . . ?
C20 Fe1 C24 40.53(7) . . ?
C22 Fe1 C20 108.02(7) . . ?
C22 Fe1 C24 122.59(8) . . ?
C22 Fe1 C28 40.53(8) . . ?
C22 Fe1 C5 158.22(9) . . ?
C26 Fe1 C16 40.77(9) . . ?
C26 Fe1 C20 159.82(8) . . ?
C26 Fe1 C22 68.34(8) . . ?
C26 Fe1 C24 123.39(8) . . ?
C26 Fe1 C28 68.42(8) . . ?
C26 Fe1 C32 40.75(8) . . ?
C26 Fe1 C5 107.22(8) . . ?
C28 Fe1 C20 122.60(8) . . ?
C28 Fe1 C24 158.29(8) . . ?
C28 Fe1 C5 159.63(8) . . ?
C32 Fe1 C16 68.53(8) . . ?
C32 Fe1 C20 123.60(8) . . ?
C32 Fe1 C22 40.61(8) . . ?
C32 Fe1 C24 107.59(8) . . ?
C32 Fe1 C28 68.40(8) . . ?
C32 Fe1 C5 122.15(9) . . ?
C5 Fe1 C20 68.37(7) . . ?
C5 Fe1 C24 40.71(8) . . ?
C23 Fe1 C16 106.27(8) . . ?
C23 Fe1 C20 69.52(7) . . ?
C23 Fe1 C22 160.07(9) . . ?
C23 Fe1 C24 69.18(8) . . ?
C23 Fe1 C26 120.87(8) . . ?
C23 Fe1 C28 123.00(8) . . ?
C23 Fe1 C32 157.15(8) . . ?
C23 Fe1 C5 40.77(8) . . ?
C1 Fe2 C4 41.20(7) . . ?
C1 Fe2 C10 41.24(8) . . ?
C1 Fe2 C14 68.00(8) . . ?
C1 Fe2 C9 68.35(8) . . ?
C1 Fe2 C27 175.83(8) . . ?
C1 Fe2 C31 135.62(9) . . ?
C1 Fe2 C33 141.63(9) . . ?
C1 Fe2 C17 111.45(9) . . ?
C1 Fe2 C35 108.99(9) . . ?
C4 Fe2 C14 68.12(8) . . ?
C4 Fe2 C9 40.47(7) . . ?
C10 Fe2 C4 69.45(8) . . ?
C10 Fe2 C14 40.36(8) . . ?
C10 Fe2 C9 68.58(8) . . ?
C10 Fe2 C27 142.92(9) . . ?
C10 Fe2 C31 174.61(10) . . ?
C10 Fe2 C33 112.31(9) . . ?
C14 Fe2 C9 40.31(7) . . ?
C27 Fe2 C4 136.90(8) . . ?
C27 Fe2 C14 115.46(8) . . ?
C27 Fe2 C9 112.52(9) . . ?
C31 Fe2 C4 110.87(8) . . ?
C31 Fe2 C14 145.00(10) . . ?
C31 Fe2 C9 115.36(9) . . ?
C31 Fe2 C27 40.21(9) . . ?
C33 Fe2 C4 177.06(10) . . ?
C33 Fe2 C14 111.53(10) . . ?
C33 Fe2 C9 137.46(11) . . ?
C33 Fe2 C27 40.36(10) . . ?
C33 Fe2 C31 67.62(9) . . ?
C17 Fe2 C4 141.71(11) . . ?
C17 Fe2 C10 108.60(11) . . ?
C17 Fe2 C14 135.88(12) . . ?
C17 Fe2 C9 176.16(12) . . ?
C17 Fe2 C27 67.97(10) . . ?
C17 Fe2 C31 67.63(12) . . ?
C17 Fe2 C33 40.54(13) . . ?
C17 Fe2 C35 40.27(14) . . ?
C35 Fe2 C4 112.82(10) . . ?
C35 Fe2 C10 134.52(11) . . ?
C35 Fe2 C14 174.65(11) . . ?
C35 Fe2 C9 143.57(12) . . ?
C35 Fe2 C27 67.76(9) . . ?
C35 Fe2 C31 40.15(12) . . ?
C35 Fe2 C33 67.82(12) . . ?
C18 O1 C29 116.92(16) . . ?
C3 O4 C21 123.18(15) . . ?
C36 O6 C15 116.66(15) . . ?
C25 O3 C34 123.30(16) . . ?
C4 C1 Fe2 70.91(10) . . ?
C4 C1 C25 122.88(17) . . ?
C10 C1 Fe2 69.99(11) . . ?
C10 C1 C4 109.10(17) . . ?
C10 C1 C25 127.86(17) . . ?
C25 C1 Fe2 121.76(14) . . ?
C1 C4 Fe2 67.89(10) . . ?
C1 C4 C6 118.01(17) . . ?
C6 C4 Fe2 124.06(13) . . ?
C9 C4 Fe2 70.14(11) . . ?
C9 C4 C1 106.68(16) . . ?
C9 C4 C6 135.25(17) . . ?
C34 C6 C4 117.16(17) . . ?
C34 C6 C36 117.41(17) . . ?
C36 C6 C4 125.43(17) . . ?
C18 C8 C20 125.29(17) . . ?
C21 C8 C18 117.46(17) . . ?
C21 C8 C20 117.16(17) . . ?
Fe2 C10 H10 125.5 . . ?
C1 C10 Fe2 68.78(10) . . ?
C1 C10 H10 126.6 . . ?
C14 C10 Fe2 70.76(11) . . ?
C14 C10 C1 106.84(17) . . ?
C14 C10 H10 126.6 . . ?
C20 C12 Fe1 70.93(11) . . ?
C20 C12 C3 122.10(17) . . ?
C23 C12 Fe1 69.99(11) . . ?
C23 C12 C20 108.93(17) . . ?
C23 C12 C3 128.32(18) . . ?
C3 C12 Fe1 117.91(13) . . ?
Fe2 C14 H14 127.2 . . ?
C10 C14 Fe2 68.89(11) . . ?
C10 C14 H14 125.3 . . ?
C10 C14 C9 109.31(17) . . ?
C9 C14 Fe2 70.21(11) . . ?
C9 C14 H14 125.3 . . ?
Fe1 C16 H16 126.3 . . ?
C26 C16 Fe1 69.38(11) . . ?
C26 C16 H16 126.1 . . ?
C28 C16 Fe1 69.78(11) . . ?
C28 C16 H16 126.1 . . ?
C28 C16 C26 107.86(18) . . ?
O1 C18 C8 114.65(16) . . ?
O1 C18 C19 124.62(18) . . ?
C19 C18 C8 120.73(18) . . ?
C8 C20 Fe1 127.08(12) . . ?
C12 C20 Fe1 67.76(10) . . ?
C12 C20 C8 118.36(17) . . ?
C24 C20 Fe1 69.99(10) . . ?
C24 C20 C8 134.32(18) . . ?
C24 C20 C12 107.32(16) . . ?
Fe1 C22 H22 126.4 . . ?
C28 C22 Fe1 69.80(10) . . ?
C28 C22 H22 125.9 . . ?
C28 C22 C32 108.25(17) . . ?
C32 C22 Fe1 69.53(11) . . ?
C32 C22 H22 125.9 . . ?
Fe1 C24 H24 126.8 . . ?
C20 C24 Fe1 69.48(10) . . ?
C20 C24 H24 126.2 . . ?
C20 C24 C5 107.67(17) . . ?
C5 C24 Fe1 69.13(11) . . ?
C5 C24 H24 126.2 . . ?
Fe1 C26 H26 126.0 . . ?
C16 C26 Fe1 69.86(11) . . ?
C16 C26 H26 126.0 . . ?
C32 C26 Fe1 69.71(11) . . ?
C32 C26 C16 108.05(18) . . ?
C32 C26 H26 126.0 . . ?
Fe1 C28 H28 126.3 . . ?
C16 C28 Fe1 69.63(11) . . ?
C16 C28 H28 126.0 . . ?
C22 C28 Fe1 69.67(11) . . ?
C22 C28 C16 108.00(18) . . ?
C22 C28 H28 126.0 . . ?
C21 C30 H30 120.7 . . ?
C11 C30 H30 120.7 . . ?
C11 C30 C21 118.55(19) . . ?
Fe1 C32 H32 126.1 . . ?
C22 C32 Fe1 69.86(11) . . ?
C22 C32 C26 107.83(18) . . ?
C22 C32 H32 126.1 . . ?
C26 C32 Fe1 69.54(11) . . ?
C26 C32 H32 126.1 . . ?
O3 C34 C6 123.16(17) . . ?
O3 C34 C2 114.44(18) . . ?
C2 C34 C6 122.41(18) . . ?
O6 C36 C6 115.20(16) . . ?
O6 C36 C13 124.05(17) . . ?
C13 C36 C6 120.75(18) . . ?
Fe2 C9 H9 126.7 . . ?
C4 C9 Fe2 69.39(11) . . ?
C4 C9 H9 126.0 . . ?
C14 C9 Fe2 69.48(11) . . ?
C14 C9 C4 108.05(16) . . ?
C14 C9 H9 126.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C11 119.77(19) . . ?
C11 C19 H19 120.1 . . ?
Fe1 C5 H5 127.1 . . ?
C24 C5 Fe1 70.16(10) . . ?
C24 C5 H5 125.4 . . ?
C23 C5 Fe1 68.93(11) . . ?
C23 C5 C24 109.17(17) . . ?
C23 C5 H5 125.4 . . ?
O4 C21 C8 122.55(17) . . ?
C30 C21 O4 115.05(17) . . ?
C30 C21 C8 122.40(18) . . ?
C30 C11 C19 121.02(18) . . ?
C30 C11 H11 119.5 . . ?
C19 C11 H11 119.5 . . ?
Fe1 C23 H23 126.0 . . ?
C12 C23 Fe1 68.68(10) . . ?
C12 C23 H23 126.5 . . ?
C5 C23 Fe1 70.30(11) . . ?
C5 C23 C12 106.90(17) . . ?
C5 C23 H23 126.5 . . ?
O4 C3 C12 115.71(17) . . ?
O2 C3 O4 117.32(18) . . ?
O2 C3 C12 126.96(19) . . ?
O3 C25 C1 115.46(16) . . ?
O5 C25 O3 117.79(19) . . ?
O5 C25 C1 126.7(2) . . ?
C36 C13 H13 120.1 . . ?
C36 C13 C7 119.72(19) . . ?
C7 C13 H13 120.1 . . ?
Fe2 C27 H27 126.3 . . ?
C31 C27 Fe2 69.52(12) . . ?
C31 C27 H27 126.3 . . ?
C31 C27 C33 107.4(2) . . ?
C33 C27 Fe2 69.44(12) . . ?
C33 C27 H27 126.3 . . ?
C13 C7 H7 119.4 . . ?
C2 C7 C13 121.15(19) . . ?
C2 C7 H7 119.4 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Fe2 C31 H31 126.0 . . ?
C27 C31 Fe2 70.27(12) . . ?
C27 C31 H31 125.8 . . ?
C35 C31 Fe2 69.49(14) . . ?
C35 C31 C27 108.4(2) . . ?
C35 C31 H31 125.8 . . ?
C34 C2 H2 120.7 . . ?
C7 C2 C34 118.5(2) . . ?
C7 C2 H2 120.7 . . ?
Fe2 C33 H33 126.2 . . ?
C27 C33 Fe2 70.21(13) . . ?
C27 C33 H33 126.1 . . ?
C17 C33 Fe2 69.01(14) . . ?
C17 C33 C27 107.7(2) . . ?
C17 C33 H33 126.1 . . ?
Fe2 C17 H17 125.1 . . ?
C33 C17 Fe2 70.46(15) . . ?
C33 C17 H17 125.9 . . ?
C35 C17 Fe2 70.16(15) . . ?
C35 C17 C33 108.3(2) . . ?
C35 C17 H17 125.9 . . ?
Fe2 C35 H35 125.7 . . ?
C31 C35 Fe2 70.36(14) . . ?
C31 C35 H35 125.9 . . ?
C17 C35 Fe2 69.56(16) . . ?
C17 C35 C31 108.2(2) . . ?
C17 C35 H35 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C12 C20 C8 121.30(15) . . . . ?
Fe1 C12 C20 C24 -59.02(12) . . . . ?
Fe1 C12 C23 C5 60.22(13) . . . . ?
Fe1 C12 C3 O4 -87.47(18) . . . . ?
Fe1 C12 C3 O2 92.1(2) . . . . ?
Fe1 C16 C26 C32 -59.47(13) . . . . ?
Fe1 C16 C28 C22 59.31(13) . . . . ?
Fe1 C20 C24 C5 -58.77(13) . . . . ?
Fe1 C22 C28 C16 -59.28(13) . . . . ?
Fe1 C22 C32 C26 59.40(13) . . . . ?
Fe1 C24 C5 C23 -57.99(13) . . . . ?
Fe1 C26 C32 C22 -59.60(13) . . . . ?
Fe1 C5 C23 C12 -59.18(12) . . . . ?
Fe2 C1 C4 C6 117.94(16) . . . . ?
Fe2 C1 C4 C9 -59.70(13) . . . . ?
Fe2 C1 C10 C14 60.86(13) . . . . ?
Fe2 C1 C25 O3 -88.8(2) . . . . ?
Fe2 C1 C25 O5 92.4(2) . . . . ?
Fe2 C4 C6 C34 80.0(2) . . . . ?
Fe2 C4 C6 C36 -100.0(2) . . . . ?
Fe2 C4 C9 C14 -58.90(13) . . . . ?
Fe2 C10 C14 C9 58.68(14) . . . . ?
Fe2 C14 C9 C4 58.85(13) . . . . ?
Fe2 C27 C31 C35 -59.21(16) . . . . ?
Fe2 C27 C33 C17 59.01(16) . . . . ?
Fe2 C31 C35 C17 -59.52(18) . . . . ?
Fe2 C33 C17 C35 60.24(17) . . . . ?
Fe2 C17 C35 C31 60.02(17) . . . . ?
O1 C18 C19 C11 178.90(17) . . . . ?
O6 C36 C13 C7 179.17(19) . . . . ?
O3 C34 C2 C7 179.16(19) . . . . ?
C1 C4 C6 C34 -1.1(3) . . . . ?
C1 C4 C6 C36 178.92(18) . . . . ?
C1 C4 C9 Fe2 58.27(12) . . . . ?
C1 C4 C9 C14 -0.6(2) . . . . ?
C1 C10 C14 Fe2 -59.58(13) . . . . ?
C1 C10 C14 C9 -0.9(2) . . . . ?
C4 C1 C10 Fe2 -60.36(13) . . . . ?
C4 C1 C10 C14 0.5(2) . . . . ?
C4 C1 C25 O3 -2.2(3) . . . . ?
C4 C1 C25 O5 179.1(2) . . . . ?
C4 C6 C34 O3 0.8(3) . . . . ?
C4 C6 C34 C2 -178.76(19) . . . . ?
C4 C6 C36 O6 -0.1(3) . . . . ?
C4 C6 C36 C13 179.75(18) . . . . ?
C6 C4 C9 Fe2 -118.8(2) . . . . ?
C6 C4 C9 C14 -177.7(2) . . . . ?
C6 C34 C2 C7 -1.3(3) . . . . ?
C6 C36 C13 C7 -0.7(3) . . . . ?
C8 C18 C19 C11 -1.6(3) . . . . ?
C8 C20 C24 Fe1 -122.8(2) . . . . ?
C8 C20 C24 C5 178.46(19) . . . . ?
C10 C1 C4 Fe2 59.79(13) . . . . ?
C10 C1 C4 C6 177.74(16) . . . . ?
C10 C1 C4 C9 0.1(2) . . . . ?
C10 C1 C25 O3 -177.20(18) . . . . ?
C10 C1 C25 O5 4.0(4) . . . . ?
C10 C14 C9 Fe2 -57.88(14) . . . . ?
C10 C14 C9 C4 1.0(2) . . . . ?
C12 C20 C24 Fe1 57.62(12) . . . . ?
C12 C20 C24 C5 -1.2(2) . . . . ?
C16 C26 C32 Fe1 59.56(14) . . . . ?
C16 C26 C32 C22 0.0(2) . . . . ?
C18 C8 C20 Fe1 -108.23(19) . . . . ?
C18 C8 C20 C12 169.32(17) . . . . ?
C18 C8 C20 C24 -10.3(3) . . . . ?
C18 C8 C21 O4 -178.05(15) . . . . ?
C18 C8 C21 C30 2.6(3) . . . . ?
C18 C19 C11 C30 1.8(3) . . . . ?
C20 C8 C18 O1 2.6(3) . . . . ?
C20 C8 C18 C19 -176.98(17) . . . . ?
C20 C8 C21 O4 -1.3(3) . . . . ?
C20 C8 C21 C30 179.29(16) . . . . ?
C20 C12 C23 Fe1 -60.49(12) . . . . ?
C20 C12 C23 C5 -0.3(2) . . . . ?
C20 C12 C3 O4 -3.5(3) . . . . ?
C20 C12 C3 O2 176.09(18) . . . . ?
C20 C24 C5 Fe1 58.99(12) . . . . ?
C20 C24 C5 C23 1.0(2) . . . . ?
C24 C5 C23 Fe1 58.73(13) . . . . ?
C24 C5 C23 C12 -0.4(2) . . . . ?
C26 C16 C28 Fe1 -59.14(13) . . . . ?
C26 C16 C28 C22 0.2(2) . . . . ?
C28 C16 C26 Fe1 59.39(13) . . . . ?
C28 C16 C26 C32 -0.1(2) . . . . ?
C28 C22 C32 Fe1 -59.25(13) . . . . ?
C28 C22 C32 C26 0.2(2) . . . . ?
C32 C22 C28 Fe1 59.08(13) . . . . ?
C32 C22 C28 C16 -0.2(2) . . . . ?
C34 O3 C25 O5 -179.36(19) . . . . ?
C34 O3 C25 C1 1.8(3) . . . . ?
C34 C6 C36 O6 179.91(17) . . . . ?
C34 C6 C36 C13 -0.2(3) . . . . ?
C36 C6 C34 O3 -179.25(17) . . . . ?
C36 C6 C34 C2 1.2(3) . . . . ?
C36 C13 C7 C2 0.6(3) . . . . ?
C9 C4 C6 C34 175.7(2) . . . . ?
C9 C4 C6 C36 -4.3(3) . . . . ?
C21 O4 C3 O2 174.95(17) . . . . ?
C21 O4 C3 C12 -5.5(2) . . . . ?
C21 C8 C18 O1 179.03(16) . . . . ?
C21 C8 C18 C19 -0.6(3) . . . . ?
C21 C8 C20 Fe1 75.3(2) . . . . ?
C21 C8 C20 C12 -7.1(2) . . . . ?
C21 C8 C20 C24 173.30(19) . . . . ?
C21 C30 C11 C19 0.2(3) . . . . ?
C11 C30 C21 O4 178.18(16) . . . . ?
C11 C30 C21 C8 -2.4(3) . . . . ?
C23 C12 C20 Fe1 59.91(13) . . . . ?
C23 C12 C20 C8 -178.79(15) . . . . ?
C23 C12 C20 C24 0.9(2) . . . . ?
C23 C12 C3 O4 -173.17(17) . . . . ?
C23 C12 C3 O2 6.4(3) . . . . ?
C3 O4 C21 C8 8.1(3) . . . . ?
C3 O4 C21 C30 -172.47(16) . . . . ?
C3 C12 C20 Fe1 -111.58(17) . . . . ?
C3 C12 C20 C8 9.7(3) . . . . ?
C3 C12 C20 C24 -170.60(17) . . . . ?
C3 C12 C23 Fe1 110.31(19) . . . . ?
C3 C12 C23 C5 170.53(18) . . . . ?
C25 O3 C34 C6 -1.2(3) . . . . ?
C25 O3 C34 C2 178.38(19) . . . . ?
C25 C1 C4 Fe2 -116.07(19) . . . . ?
C25 C1 C4 C6 1.9(3) . . . . ?
C25 C1 C4 C9 -175.78(18) . . . . ?
C25 C1 C10 Fe2 115.2(2) . . . . ?
C25 C1 C10 C14 176.10(19) . . . . ?
C13 C7 C2 C34 0.3(3) . . . . ?
C27 C31 C35 Fe2 59.69(16) . . . . ?
C27 C31 C35 C17 0.2(3) . . . . ?
C27 C33 C17 Fe2 -59.76(17) . . . . ?
C27 C33 C17 C35 0.5(3) . . . . ?
C29 O1 C18 C8 -177.20(16) . . . . ?
C29 O1 C18 C19 2.4(3) . . . . ?
C15 O6 C36 C6 -179.80(17) . . . . ?
C15 O6 C36 C13 0.3(3) . . . . ?
C31 C27 C33 Fe2 -59.38(16) . . . . ?
C31 C27 C33 C17 -0.4(3) . . . . ?
C33 C27 C31 Fe2 59.33(15) . . . . ?
C33 C27 C31 C35 0.1(3) . . . . ?
C33 C17 C35 Fe2 -60.43(18) . . . . ?
C33 C17 C35 C31 -0.4(3) . . . . ?


_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 2.093
_oxdiff_exptl_absorpt_empirical_full_min 0.615
