# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_FEPBAIBOH
_database_code_depnum_ccdc_archive 'CCDC 2232094'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.15 svn.rb8c1d4dc for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         '2(C21 H21 Fe N O3)'
_chemical_formula_sum            'C42 H42 Fe2 N2 O6'
_chemical_formula_weight         782.502
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.2027(3)
_cell_length_b                   5.7642(1)
_cell_length_c                   39.9987(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.735(2)
_cell_angle_gamma                90
_cell_volume                     3493.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20027
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      68.1390
_cell_measurement_theta_min      2.2110
_exptl_absorpt_coefficient_mu    7.096
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             1629.170
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.215
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            6329
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9914
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9914
_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  30.00   0.50    1.36    --  -41.33  21.00  30.00  116
  2  ω    -37.00  27.00   0.50    1.36    --  -41.33  32.00   0.00  128
  3  ω    -24.00  34.00   0.50    1.36    --  -41.33  12.00-141.00  116
  4  ω      5.00 117.00   0.50    1.36    --   41.33  12.00-141.00  224
  5  ω     60.00 172.00   0.50    8.00    --   96.67  12.00-141.00  224
  6  ω     99.00 164.00   0.50    8.00    --   96.67 117.00-150.00  130
  7  ω    105.00 170.00   0.50    8.00    --   96.67  96.00  30.00  130
  8  ω     82.00 167.00   0.50    8.00    --   96.67  25.00 120.00  170
  9  ω     75.00 164.00   0.50    8.00    --   96.67  59.00 150.00  178
 10  ω     29.00  68.00   0.50    8.00    --   96.67 -59.00 -30.00   78
 11  ω     27.00 127.00   0.50    8.00    --   96.67 -87.00 -60.00  200
 12  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00 120.00   54
 13  ω     29.00  68.00   0.50    8.00    --   96.67 -59.00  90.00   78
 14  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00  30.00   54
 15  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00  60.00   54
 16  ω     30.00 109.00   0.50    8.00    --   96.67-117.00  60.00  158
 17  ω     44.00 127.00   0.50    8.00    --   96.67-145.00 150.00  166
 18  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00 -60.00   54
 19  ω     29.00  83.00   0.50    8.00    --   96.67 -68.00 -60.00  108
 20  ω     29.00  68.00   0.50    8.00    --   96.67 -59.00-150.00   78
 21  ω     18.00  80.00   0.50    1.36    --   41.33-104.00-120.00  124
 22  ω     18.00  80.00   0.50    1.36    --   41.33-104.00  60.00  124
 23  ω    -25.00  55.00   0.50    1.36    --   41.33 -54.00 150.00  160
 24  ω    -34.00  24.00   0.50    1.36    --   41.33 -12.00  46.00  116
 25  ω    -26.00  37.00   0.50    1.36    --   41.33 -32.00 -60.00  126
 26  ω    -34.00  24.00   0.50    1.36    --   41.33 -11.00   0.00  116
 27  ω     73.00 165.00   0.50    8.00    --   96.67  68.00-180.00  184
 28  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00  90.00   64
 29  ω    -57.00 -16.00   0.50    8.00    --  -82.50  50.00 -30.00   82
 30  ω    -83.00 -14.00   0.50    8.00    --  -82.50  68.00  30.00  138
 31  ω   -117.00  -7.00   0.50    1.36    --  -41.33 -12.00  46.00  220
 32  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00-150.00  192
 33  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00  30.00  192
 34  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00 -30.00  192
 35  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00  90.00  192
 36  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00 150.00  192
 37  ω   -110.00 -14.00   0.50    1.36    --  -41.33 -77.00 -90.00  192
 38  ω   -158.00 -48.00   0.50    8.00    --  -82.50 -12.00  46.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_special_details          
;
Refined on a hklf5 file that was generated by PLATON/TWINROTMAT.
2-axis (   1   0   0 ) [   1   0   0 ], Angle () [] =  4.74 Deg, Freq =    49                                                       
        *************                
( 1.000    0.000    0.063)   (h1)   (h2)                   Nr Overlap =   688                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.34                                                       
( 0.000    0.000   -1.000)   (l1)   (l2)                        DEL-R =-0.032
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                5999
_reflns_number_total             6329
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.7889
_refine_diff_density_min         -0.7215
_refine_diff_density_rms         0.1285
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             19.9311
_refine_ls_goodness_of_fit_ref   1.0433
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.0433
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+15.4207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.674(4)
 0.326(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C15(H15), C33(H33), C26(H26), C37(H37), C34(H34), C5(H5),
 C23(H23), C2(H2a), C24(H24), C16(H16), C4(H4), C13(H13), C36(H36), C12(H12),
 C10(H10), C6(H6a), C25(H25), C27(H27), C9(H9), C7(H7), C30(H30), C28(H28),
 C29(H29), C8(H8), C3(H3a), C31(H31)
3.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C41(H41a,H41b,H41c), C20(H20a,H20b,H20c), C40(H40a,H40b,
 H40c)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3)
;
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_refinement_flags_posn
Fe2 Fe 1.18682(4) 0.77288(11) 0.304413(15) 0.01521(16) Uani 1.000000 .
Fe1 Fe -0.20011(4) 0.07986(11) 0.447070(15) 0.01412(16) Uani 1.000000 .
O5 O 0.46889(18) 0.5467(5) 0.33329(7) 0.0188(6) Uani 1.000000 .
O1 O 0.29323(18) 0.5539(5) 0.43350(7) 0.0197(6) Uani 1.000000 .
O4 O 0.68788(19) 0.4467(5) 0.31987(7) 0.0206(6) Uani 1.000000 .
O2 O 0.51247(18) 0.4529(5) 0.41442(7) 0.0193(6) Uani 1.000000 .
O6 O 0.57698(19) 0.6996(5) 0.36788(7) 0.0218(7) Uani 1.000000 .
H6 H 0.554(2) 0.618(7) 0.3821(2) 0.0327(10) Uiso 1.000000 GR
O3 O 0.39906(19) 0.3124(5) 0.38110(7) 0.0217(7) Uani 1.000000 .
H3 H 0.4234(19) 0.388(8) 0.3664(3) 0.0325(10) Uiso 1.000000 GR
N1 N 0.3178(2) 0.1667(6) 0.43514(8) 0.0165(7) Uani 1.000000 .
H1 H 0.2943(2) 0.0270(6) 0.43459(8) 0.0197(8) Uiso 1.000000 R
N2 N 0.6660(2) 0.8332(6) 0.31560(8) 0.0173(7) Uani 1.000000 .
H2 H 0.6902(2) 0.9721(6) 0.31617(8) 0.0208(9) Uiso 1.000000 R
C21 C 0.4448(3) 0.3360(7) 0.41014(10) 0.0149(8) Uani 1.000000 .
C32 C 0.9992(3) 0.7671(7) 0.33280(9) 0.0148(8) Uani 1.000000 .
C38 C 0.7187(3) 0.6441(7) 0.31954(9) 0.0171(8) Uani 1.000000 .
C11 C -0.0174(3) 0.2365(7) 0.42066(9) 0.0154(8) Uani 1.000000 .
C35 C 0.8160(3) 0.6898(7) 0.32342(9) 0.0156(8) Uani 1.000000 .
C15 C 0.1322(3) 0.0950(7) 0.41700(10) 0.0172(8) Uani 1.000000 .
H15 H 0.1708(3) -0.0268(7) 0.41172(10) 0.0207(10) Uiso 1.000000 R
C14 C 0.1668(3) 0.3054(7) 0.42908(9) 0.0153(8) Uani 1.000000 .
C17 C 0.2638(3) 0.3533(7) 0.43277(9) 0.0160(8) Uani 1.000000 .
C33 C 0.9424(3) 0.9333(7) 0.31719(10) 0.0172(8) Uani 1.000000 .
H33 H 0.9663(3) 1.0742(7) 0.30956(10) 0.0206(10) Uiso 1.000000 R
C26 C 1.1629(3) 0.6605(8) 0.35156(10) 0.0182(9) Uani 1.000000 .
H26 H 1.1547(3) 0.5045(8) 0.35832(10) 0.0218(10) Uiso 1.000000 R
C22 C 1.0944(3) 0.8157(7) 0.33838(10) 0.0168(8) Uani 1.000000 .
C1 C -0.1131(3) 0.2008(7) 0.41422(10) 0.0154(8) Uani 1.000000 .
C37 C 0.9621(3) 0.5596(7) 0.34315(10) 0.0163(8) Uani 1.000000 .
H37 H 0.9993(3) 0.4437(7) 0.35365(10) 0.0195(10) Uiso 1.000000 R
C19 C 0.4462(3) 0.2912(8) 0.47256(10) 0.0200(9) Uani 1.000000 .
H19a H 0.4161(15) 0.439(3) 0.4758(3) 0.0300(13) Uiso 1.000000 GR
H19b H 0.4333(18) 0.183(2) 0.49041(11) 0.0300(13) Uiso 1.000000 GR
H19c H 0.5100(4) 0.317(5) 0.4733(3) 0.0300(13) Uiso 1.000000 GR
C34 C 0.8522(3) 0.8963(7) 0.31264(10) 0.0179(9) Uani 1.000000 .
H34 H 0.8149(3) 1.0119(7) 0.30217(10) 0.0215(10) Uiso 1.000000 R
C42 C 0.5353(3) 0.6673(7) 0.33822(10) 0.0152(8) Uani 1.000000 .
C5 C -0.1820(3) 0.3660(7) 0.41844(10) 0.0166(8) Uani 1.000000 .
H5 H -0.1739(3) 0.5197(7) 0.42671(10) 0.0199(10) Uiso 1.000000 R
C18 C 0.4135(3) 0.1891(7) 0.43857(10) 0.0166(8) Uani 1.000000 .
C23 C 1.1363(3) 1.0315(7) 0.33179(10) 0.0177(8) Uani 1.000000 .
H23 H 1.1073(3) 1.1668(7) 0.32297(10) 0.0213(10) Uiso 1.000000 R
C2 C -0.1555(3) -0.0081(7) 0.40162(9) 0.0160(8) Uani 1.000000 .
H2a H -0.1263(3) -0.1479(7) 0.39656(9) 0.0192(10) Uiso 1.000000 R
C24 C 1.2282(3) 1.0106(8) 0.34055(10) 0.0205(9) Uani 1.000000 .
H24 H 1.2711(3) 1.1288(8) 0.33864(10) 0.0246(11) Uiso 1.000000 R
C16 C 0.0415(3) 0.0623(7) 0.41262(10) 0.0161(8) Uani 1.000000 .
H16 H 0.0189(3) -0.0813(7) 0.40398(10) 0.0193(10) Uiso 1.000000 R
C4 C -0.2645(3) 0.2605(8) 0.40815(10) 0.0208(9) Uani 1.000000 .
H4 H -0.3207(3) 0.3324(8) 0.40809(10) 0.0249(11) Uiso 1.000000 R
C13 C 0.1085(3) 0.4808(7) 0.43684(10) 0.0176(8) Uani 1.000000 .
H13 H 0.1311(3) 0.6262(7) 0.44474(10) 0.0212(10) Uiso 1.000000 R
C39 C 0.5707(3) 0.8128(7) 0.31047(10) 0.0174(8) Uani 1.000000 .
C36 C 0.8723(3) 0.5208(7) 0.33833(10) 0.0171(8) Uani 1.000000 .
H36 H 0.8486(3) 0.3777(7) 0.34522(10) 0.0205(10) Uiso 1.000000 R
C12 C 0.0178(3) 0.4456(7) 0.43315(10) 0.0178(9) Uani 1.000000 .
H12 H -0.0207(3) 0.5655(7) 0.43921(10) 0.0213(10) Uiso 1.000000 R
C41 C 0.5433(3) 0.7103(8) 0.27598(10) 0.0194(9) Uani 1.000000 .
H41a H 0.5673(17) 0.806(3) 0.25861(11) 0.0292(13) Uiso 1.000000 GR
H41b H 0.5662(17) 0.552(2) 0.2748(3) 0.0292(13) Uiso 1.000000 GR
H41c H 0.4787(3) 0.708(5) 0.2724(3) 0.0292(13) Uiso 1.000000 GR
C10 C -0.2546(3) -0.1671(8) 0.47579(11) 0.0236(9) Uani 1.000000 .
H10 H -0.2892(3) -0.2956(8) 0.46769(11) 0.0284(11) Uiso 1.000000 R
C20 C 0.4527(3) -0.0537(8) 0.43372(12) 0.0232(9) Uani 1.000000 .
H20a H 0.4354(17) -0.1573(16) 0.4515(5) 0.0347(14) Uiso 1.000000 GR
H20b H 0.4304(16) -0.115(2) 0.4118(3) 0.0347(14) Uiso 1.000000 GR
H20c H 0.5172(3) -0.0430(11) 0.4348(8) 0.0347(14) Uiso 1.000000 GR
C6 C -0.1615(3) -0.1646(8) 0.48272(10) 0.0227(9) Uani 1.000000 .
H6a H -0.1228(3) -0.2916(8) 0.48012(10) 0.0273(11) Uiso 1.000000 R
C25 C 1.2452(3) 0.7806(8) 0.35273(10) 0.0209(9) Uani 1.000000 .
H25 H 1.3013(3) 0.7187(8) 0.36028(10) 0.0251(11) Uiso 1.000000 R
C27 C 1.1951(3) 0.4856(8) 0.27488(10) 0.0245(10) Uani 1.000000 .
H27 H 1.1914(3) 0.3290(8) 0.28205(10) 0.0294(12) Uiso 1.000000 R
C40 C 0.5309(3) 1.0547(8) 0.31406(12) 0.0233(9) Uani 1.000000 .
H40a H 0.5499(17) 1.118(2) 0.3362(3) 0.0350(14) Uiso 1.000000 GR
H40b H 0.5511(17) 1.1571(16) 0.2967(5) 0.0350(14) Uiso 1.000000 GR
H40c H 0.4664(3) 1.0442(11) 0.3115(8) 0.0350(14) Uiso 1.000000 GR
C9 C -0.2869(3) 0.0573(8) 0.48315(11) 0.0242(10) Uani 1.000000 .
H9 H -0.3470(3) 0.1044(8) 0.48070(11) 0.0290(12) Uiso 1.000000 R
C7 C -0.1362(3) 0.0620(8) 0.49428(10) 0.0216(9) Uani 1.000000 .
H7 H -0.0777(3) 0.1127(8) 0.50056(10) 0.0259(11) Uiso 1.000000 R
C30 C 1.1566(3) 0.8477(9) 0.25471(11) 0.0283(11) Uani 1.000000 .
H30 H 1.1228(3) 0.9762(9) 0.24609(11) 0.0339(13) Uiso 1.000000 R
C28 C 1.2733(3) 0.6198(9) 0.27449(11) 0.0273(10) Uani 1.000000 .
H28 H 1.3313(3) 0.5688(9) 0.28144(11) 0.0328(12) Uiso 1.000000 R
C29 C 1.2497(3) 0.8429(8) 0.26195(11) 0.0273(10) Uani 1.000000 .
H29 H 1.2892(3) 0.9674(8) 0.25890(11) 0.0327(13) Uiso 1.000000 R
C8 C -0.2145(3) 0.1988(8) 0.49474(10) 0.0231(10) Uani 1.000000 .
H8 H -0.2174(3) 0.3563(8) 0.50158(10) 0.0278(11) Uiso 1.000000 R
C3 C -0.2483(3) 0.0289(8) 0.39798(10) 0.0214(9) Uani 1.000000 .
H3a H -0.2917(3) -0.0813(8) 0.39015(10) 0.0256(11) Uiso 1.000000 R
C31 C 1.1235(3) 0.6278(9) 0.26262(11) 0.0271(10) Uani 1.000000 .
H31 H 1.0632(3) 0.5825(9) 0.26015(11) 0.0325(12) Uiso 1.000000 R


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 C26 2.054(4) . ?
Fe2 C22 2.049(4) . ?
Fe2 C23 2.037(4) . ?
Fe2 C24 2.052(4) . ?
Fe2 C25 2.060(4) . ?
Fe2 C27 2.044(4) . ?
Fe2 C30 2.049(4) . ?
Fe2 C28 2.049(4) . ?
Fe2 C29 2.057(4) . ?
Fe2 C31 2.038(4) . ?
Fe1 C1 2.061(4) . ?
Fe1 C5 2.039(4) . ?
Fe1 C2 2.056(4) . ?
Fe1 C4 2.052(4) . ?
Fe1 C10 2.047(4) . ?
Fe1 C6 2.056(4) . ?
Fe1 C9 2.038(4) . ?
Fe1 C7 2.054(4) . ?
Fe1 C8 2.055(4) . ?
Fe1 C3 2.060(4) . ?
O5 C42 1.228(5) . ?
O1 C17 1.239(5) . ?
O4 C38 1.231(5) . ?
O2 C21 1.230(5) . ?
O6 H6 0.8400 . ?
O6 C42 1.312(5) . ?
O3 H3 0.8400 . ?
O3 C21 1.311(5) . ?
N1 H1 0.8800 . ?
N1 C17 1.351(5) . ?
N1 C18 1.457(5) . ?
N2 H2 0.8800 . ?
N2 C38 1.354(5) . ?
N2 C39 1.452(5) . ?
C21 C18 1.525(5) . ?
C32 C33 1.401(6) . ?
C32 C22 1.473(5) . ?
C32 C37 1.399(6) . ?
C38 C35 1.498(6) . ?
C11 C1 1.472(5) . ?
C11 C16 1.400(6) . ?
C11 C12 1.395(6) . ?
C35 C34 1.395(6) . ?
C35 C36 1.397(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(6) . ?
C15 C16 1.388(6) . ?
C14 C17 1.495(5) . ?
C14 C13 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C22 1.440(6) . ?
C26 C25 1.427(6) . ?
C22 C23 1.432(6) . ?
C1 C5 1.435(6) . ?
C1 C2 1.436(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(6) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C19 C18 1.526(6) . ?
C34 H34 0.9500 . ?
C42 C39 1.525(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.424(6) . ?
C18 C20 1.540(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(6) . ?
C2 H2a 0.9500 . ?
C2 C3 1.423(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.429(6) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.423(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(6) . ?
C39 C41 1.527(6) . ?
C39 C40 1.531(6) . ?
C36 H36 0.9500 . ?
C12 H12 0.9500 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C10 H10 0.9500 . ?
C10 C6 1.420(6) . ?
C10 C9 1.423(6) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C6 H6a 0.9500 . ?
C6 C7 1.428(6) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.420(7) . ?
C27 C31 1.418(7) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.417(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.429(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.422(7) . ?
C30 C31 1.410(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(7) . ?
C29 H29 0.9500 . ?
C8 H8 0.9500 . ?
C3 H3a 0.9500 . ?
C31 H31 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
C22 Fe2 C26 41.09(16) . . ?
C23 Fe2 C26 68.54(17) . . ?
C23 Fe2 C22 41.04(16) . . ?
C24 Fe2 C26 68.37(17) . . ?
C24 Fe2 C22 68.90(16) . . ?
C24 Fe2 C23 40.54(16) . . ?
C25 Fe2 C26 40.60(17) . . ?
C25 Fe2 C22 68.97(16) . . ?
C25 Fe2 C23 68.40(17) . . ?
C25 Fe2 C24 40.66(18) . . ?
C27 Fe2 C26 107.39(17) . . ?
C27 Fe2 C22 123.99(17) . . ?
C27 Fe2 C23 161.35(18) . . ?
C27 Fe2 C24 156.62(18) . . ?
C27 Fe2 C25 121.17(18) . . ?
C30 Fe2 C26 156.13(18) . . ?
C30 Fe2 C22 120.46(18) . . ?
C30 Fe2 C23 107.66(18) . . ?
C30 Fe2 C24 125.02(19) . . ?
C30 Fe2 C25 161.91(19) . . ?
C30 Fe2 C27 68.25(19) . . ?
C28 Fe2 C26 124.82(18) . . ?
C28 Fe2 C22 161.35(18) . . ?
C28 Fe2 C23 156.56(18) . . ?
C28 Fe2 C24 121.63(18) . . ?
C28 Fe2 C25 108.05(18) . . ?
C28 Fe2 C27 40.59(18) . . ?
C28 Fe2 C30 68.10(19) . . ?
C29 Fe2 C26 161.69(18) . . ?
C29 Fe2 C22 156.23(19) . . ?
C29 Fe2 C23 121.46(18) . . ?
C29 Fe2 C24 108.30(18) . . ?
C29 Fe2 C25 125.23(18) . . ?
C29 Fe2 C27 68.08(18) . . ?
C29 Fe2 C30 40.5(2) . . ?
C29 Fe2 C28 40.33(19) . . ?
C31 Fe2 C26 121.06(18) . . ?
C31 Fe2 C22 106.84(17) . . ?
C31 Fe2 C23 124.59(18) . . ?
C31 Fe2 C24 161.45(19) . . ?
C31 Fe2 C25 156.4(2) . . ?
C31 Fe2 C27 40.64(19) . . ?
C31 Fe2 C30 40.35(19) . . ?
C31 Fe2 C28 68.09(19) . . ?
C31 Fe2 C29 67.90(19) . . ?
C5 Fe1 C1 40.98(16) . . ?
C2 Fe1 C1 40.85(16) . . ?
C2 Fe1 C5 68.48(17) . . ?
C4 Fe1 C1 68.63(16) . . ?
C4 Fe1 C5 40.72(16) . . ?
C4 Fe1 C2 68.03(17) . . ?
C10 Fe1 C1 154.66(17) . . ?
C10 Fe1 C5 163.18(17) . . ?
C10 Fe1 C2 120.22(17) . . ?
C10 Fe1 C4 126.07(18) . . ?
C6 Fe1 C1 120.84(17) . . ?
C6 Fe1 C5 154.13(17) . . ?
C6 Fe1 C2 110.38(17) . . ?
C6 Fe1 C4 164.74(18) . . ?
C6 Fe1 C10 40.49(18) . . ?
C9 Fe1 C1 163.70(18) . . ?
C9 Fe1 C5 125.06(18) . . ?
C9 Fe1 C2 152.96(18) . . ?
C9 Fe1 C4 105.87(18) . . ?
C9 Fe1 C10 40.76(18) . . ?
C9 Fe1 C6 68.26(18) . . ?
C7 Fe1 C1 108.89(17) . . ?
C7 Fe1 C5 118.77(17) . . ?
C7 Fe1 C2 129.43(17) . . ?
C7 Fe1 C4 151.95(19) . . ?
C7 Fe1 C10 68.38(18) . . ?
C7 Fe1 C6 40.66(18) . . ?
C7 Fe1 C9 68.30(18) . . ?
C8 Fe1 C1 126.98(17) . . ?
C8 Fe1 C5 106.30(17) . . ?
C8 Fe1 C2 166.16(17) . . ?
C8 Fe1 C4 117.00(18) . . ?
C8 Fe1 C10 68.43(18) . . ?
C8 Fe1 C6 68.36(17) . . ?
C8 Fe1 C9 40.52(18) . . ?
C8 Fe1 C7 40.69(17) . . ?
C3 Fe1 C1 68.70(16) . . ?
C3 Fe1 C5 68.54(17) . . ?
C3 Fe1 C2 40.45(16) . . ?
C3 Fe1 C4 40.50(18) . . ?
C3 Fe1 C10 107.90(18) . . ?
C3 Fe1 C6 128.48(18) . . ?
C3 Fe1 C9 117.77(18) . . ?
C3 Fe1 C7 166.81(18) . . ?
C3 Fe1 C8 151.14(18) . . ?
C42 O6 H6 109.5 . . ?
C21 O3 H3 109.5 . . ?
C17 N1 H1 118.9(2) . . ?
C18 N1 H1 118.9(2) . . ?
C18 N1 C17 122.2(3) . . ?
C38 N2 H2 119.2(2) . . ?
C39 N2 H2 119.2(2) . . ?
C39 N2 C38 121.7(3) . . ?
O3 C21 O2 123.8(4) . . ?
C18 C21 O2 120.6(3) . . ?
C18 C21 O3 115.4(3) . . ?
C22 C32 C33 119.9(4) . . ?
C37 C32 C33 117.9(4) . . ?
C37 C32 C22 122.1(4) . . ?
N2 C38 O4 121.6(4) . . ?
C35 C38 O4 122.3(4) . . ?
C35 C38 N2 116.1(4) . . ?
C16 C11 C1 120.1(4) . . ?
C12 C11 C1 121.9(4) . . ?
C12 C11 C16 117.9(4) . . ?
C34 C35 C38 121.9(4) . . ?
C36 C35 C38 119.1(4) . . ?
C36 C35 C34 118.9(4) . . ?
C14 C15 H15 119.8(2) . . ?
C16 C15 H15 119.8(2) . . ?
C16 C15 C14 120.3(4) . . ?
C17 C14 C15 122.5(4) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C17 118.9(4) . . ?
N1 C17 O1 121.7(4) . . ?
C14 C17 O1 121.7(4) . . ?
C14 C17 N1 116.6(4) . . ?
H33 C33 C32 119.3(2) . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.3(2) . . ?
H26 C26 Fe2 126.65(12) . . ?
C22 C26 Fe2 69.3(2) . . ?
C22 C26 H26 125.8(2) . . ?
C25 C26 Fe2 69.9(2) . . ?
C25 C26 H26 125.8(3) . . ?
C25 C26 C22 108.5(4) . . ?
C32 C22 Fe2 126.6(3) . . ?
C26 C22 Fe2 69.7(2) . . ?
C26 C22 C32 127.6(4) . . ?
C23 C22 Fe2 69.0(2) . . ?
C23 C22 C32 125.8(4) . . ?
C23 C22 C26 106.7(4) . . ?
C11 C1 Fe1 127.8(3) . . ?
C5 C1 Fe1 68.7(2) . . ?
C5 C1 C11 127.4(4) . . ?
C2 C1 Fe1 69.4(2) . . ?
C2 C1 C11 125.9(4) . . ?
C2 C1 C5 106.7(3) . . ?
H37 C37 C32 119.5(2) . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5(2) . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C18 C19 H19a 109.5 . . ?
C18 C19 H19b 109.5 . . ?
C18 C19 H19c 109.5 . . ?
C33 C34 C35 120.2(4) . . ?
H34 C34 C35 119.9(2) . . ?
H34 C34 C33 119.9(2) . . ?
O6 C42 O5 123.7(4) . . ?
C39 C42 O5 122.0(4) . . ?
C39 C42 O6 114.0(3) . . ?
C1 C5 Fe1 70.3(2) . . ?
H5 C5 Fe1 125.35(12) . . ?
H5 C5 C1 125.8(2) . . ?
C4 C5 Fe1 70.1(2) . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 H5 125.8(2) . . ?
C21 C18 N1 110.5(3) . . ?
C19 C18 N1 111.5(3) . . ?
C19 C18 C21 110.6(3) . . ?
C20 C18 N1 107.5(3) . . ?
C20 C18 C21 105.3(3) . . ?
C20 C18 C19 111.2(3) . . ?
C22 C23 Fe2 69.9(2) . . ?
H23 C23 Fe2 125.84(12) . . ?
H23 C23 C22 125.5(2) . . ?
C24 C23 Fe2 70.3(2) . . ?
C24 C23 C22 109.0(4) . . ?
C24 C23 H23 125.5(3) . . ?
C1 C2 Fe1 69.8(2) . . ?
H2a C2 Fe1 126.30(12) . . ?
H2a C2 C1 125.6(2) . . ?
C3 C2 Fe1 69.9(2) . . ?
C3 C2 C1 108.8(4) . . ?
C3 C2 H2a 125.6(3) . . ?
C23 C24 Fe2 69.1(2) . . ?
H24 C24 Fe2 126.51(12) . . ?
H24 C24 C23 126.0(3) . . ?
C25 C24 Fe2 69.9(2) . . ?
C25 C24 C23 108.0(4) . . ?
C25 C24 H24 126.0(2) . . ?
C15 C16 C11 121.4(4) . . ?
H16 C16 C11 119.3(2) . . ?
H16 C16 C15 119.3(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
H4 C4 Fe1 126.57(12) . . ?
H4 C4 C5 125.8(2) . . ?
C3 C4 Fe1 70.0(2) . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 H4 125.8(2) . . ?
H13 C13 C14 119.5(2) . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5(2) . . ?
C42 C39 N2 110.5(3) . . ?
C41 C39 N2 110.7(3) . . ?
C41 C39 C42 111.0(3) . . ?
C40 C39 N2 108.0(3) . . ?
C40 C39 C42 105.5(3) . . ?
C40 C39 C41 110.9(3) . . ?
C37 C36 C35 120.7(4) . . ?
H36 C36 C35 119.7(2) . . ?
H36 C36 C37 119.7(2) . . ?
C13 C12 C11 120.8(4) . . ?
H12 C12 C11 119.6(2) . . ?
H12 C12 C13 119.6(2) . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H10 C10 Fe1 126.10(13) . . ?
C6 C10 Fe1 70.1(2) . . ?
C6 C10 H10 126.1(3) . . ?
C9 C10 Fe1 69.3(2) . . ?
C9 C10 H10 126.1(3) . . ?
C9 C10 C6 107.8(4) . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C10 C6 Fe1 69.4(2) . . ?
H6a C6 Fe1 126.58(12) . . ?
H6a C6 C10 126.0(3) . . ?
C7 C6 Fe1 69.6(2) . . ?
C7 C6 C10 108.0(4) . . ?
C7 C6 H6a 126.0(3) . . ?
C26 C25 Fe2 69.5(2) . . ?
C24 C25 Fe2 69.4(2) . . ?
C24 C25 C26 107.8(4) . . ?
H25 C25 Fe2 126.57(12) . . ?
H25 C25 C26 126.1(3) . . ?
H25 C25 C24 126.1(2) . . ?
H27 C27 Fe2 125.96(12) . . ?
C28 C27 Fe2 69.9(3) . . ?
C28 C27 H27 126.2(3) . . ?
C31 C27 Fe2 69.5(3) . . ?
C31 C27 H27 126.2(3) . . ?
C31 C27 C28 107.5(4) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C10 C9 Fe1 69.9(2) . . ?
H9 C9 Fe1 125.56(13) . . ?
H9 C9 C10 125.7(3) . . ?
C8 C9 Fe1 70.4(2) . . ?
C8 C9 C10 108.6(4) . . ?
C8 C9 H9 125.7(3) . . ?
C6 C7 Fe1 69.7(2) . . ?
H7 C7 Fe1 126.08(12) . . ?
H7 C7 C6 126.1(3) . . ?
C8 C7 Fe1 69.7(2) . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 H7 126.1(3) . . ?
H30 C30 Fe2 125.98(14) . . ?
C29 C30 Fe2 70.1(3) . . ?
C29 C30 H30 126.1(3) . . ?
C31 C30 Fe2 69.4(3) . . ?
C31 C30 H30 126.1(3) . . ?
C31 C30 C29 107.8(4) . . ?
C27 C28 Fe2 69.5(2) . . ?
H28 C28 Fe2 126.00(14) . . ?
H28 C28 C27 125.9(3) . . ?
C29 C28 Fe2 70.1(3) . . ?
C29 C28 C27 108.1(4) . . ?
C29 C28 H28 125.9(3) . . ?
C30 C29 Fe2 69.4(2) . . ?
C28 C29 Fe2 69.5(3) . . ?
C28 C29 C30 108.0(4) . . ?
H29 C29 Fe2 126.58(13) . . ?
H29 C29 C30 126.0(3) . . ?
H29 C29 C28 126.0(3) . . ?
C9 C8 Fe1 69.1(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C7 C8 C9 107.6(4) . . ?
H8 C8 Fe1 126.67(13) . . ?
H8 C8 C9 126.2(3) . . ?
H8 C8 C7 126.2(3) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 Fe1 69.5(2) . . ?
C4 C3 C2 107.7(4) . . ?
H3a C3 Fe1 126.32(12) . . ?
H3a C3 C2 126.1(3) . . ?
H3a C3 C4 126.1(2) . . ?
C27 C31 Fe2 69.9(3) . . ?
C30 C31 Fe2 70.2(3) . . ?
C30 C31 C27 108.6(4) . . ?
H31 C31 Fe2 125.77(13) . . ?
H31 C31 C27 125.7(3) . . ?
H31 C31 C30 125.7(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
Fe2 C26 C22 C32 121.1(2) . . . . ?
Fe2 C26 C22 C23 -59.4(2) . . . . ?
Fe2 C26 C25 C24 59.0(3) . . . . ?
Fe2 C22 C32 C33 -83.4(4) . . . . ?
Fe2 C22 C32 C37 97.7(4) . . . . ?
Fe2 C22 C26 C25 59.1(2) . . . . ?
Fe2 C22 C23 C24 -59.7(3) . . . . ?
Fe2 C23 C22 C32 -120.7(2) . . . . ?
Fe2 C23 C22 C26 59.8(2) . . . . ?
Fe2 C23 C24 C25 -59.3(3) . . . . ?
Fe2 C24 C23 C22 59.4(2) . . . . ?
Fe2 C24 C25 C26 -59.1(2) . . . . ?
Fe2 C25 C26 C22 -58.7(2) . . . . ?
Fe2 C25 C24 C23 58.8(2) . . . . ?
Fe2 C27 C28 C29 -59.7(3) . . . . ?
Fe2 C27 C31 C30 59.8(3) . . . . ?
Fe2 C30 C29 C28 59.1(3) . . . . ?
Fe2 C30 C31 C27 -59.6(3) . . . . ?
Fe2 C28 C27 C31 59.5(3) . . . . ?
Fe2 C28 C29 C30 -59.0(3) . . . . ?
Fe2 C29 C30 C31 -59.4(3) . . . . ?
Fe2 C29 C28 C27 59.3(3) . . . . ?
Fe2 C31 C27 C28 -59.8(3) . . . . ?
Fe2 C31 C30 C29 59.8(3) . . . . ?
Fe1 C1 C11 C16 94.4(4) . . . . ?
Fe1 C1 C11 C12 -88.9(4) . . . . ?
Fe1 C1 C5 C4 -60.0(2) . . . . ?
Fe1 C1 C2 C3 59.2(2) . . . . ?
Fe1 C5 C1 C11 -122.0(2) . . . . ?
Fe1 C5 C1 C2 59.2(2) . . . . ?
Fe1 C5 C4 C3 -59.2(3) . . . . ?
Fe1 C2 C1 C11 122.4(2) . . . . ?
Fe1 C2 C1 C5 -58.8(2) . . . . ?
Fe1 C2 C3 C4 59.3(3) . . . . ?
Fe1 C4 C5 C1 60.1(2) . . . . ?
Fe1 C4 C3 C2 -59.4(2) . . . . ?
Fe1 C10 C6 C7 59.1(3) . . . . ?
Fe1 C10 C9 C8 -60.0(3) . . . . ?
Fe1 C6 C10 C9 -59.2(3) . . . . ?
Fe1 C6 C7 C8 59.5(2) . . . . ?
Fe1 C9 C10 C6 59.7(3) . . . . ?
Fe1 C9 C8 C7 -59.2(3) . . . . ?
Fe1 C7 C6 C10 -59.0(3) . . . . ?
Fe1 C7 C8 C9 58.8(3) . . . . ?
Fe1 C8 C9 C10 59.7(3) . . . . ?
Fe1 C8 C7 C6 -59.5(3) . . . . ?
Fe1 C3 C2 C1 -59.1(2) . . . . ?
Fe1 C3 C4 C5 58.7(3) . . . . ?
O5 C42 C39 N2 -149.0(4) . . . . ?
O5 C42 C39 C41 -25.7(4) . . . . ?
O5 C42 C39 C40 94.5(4) . . . . ?
O1 C17 N1 C18 -0.2(5) . . . . ?
O1 C17 C14 C15 157.7(4) . . . . ?
O1 C17 C14 C13 -19.9(5) . . . . ?
O4 C38 N2 C39 -2.1(5) . . . . ?
O4 C38 C35 C34 159.1(4) . . . . ?
O4 C38 C35 C36 -21.1(5) . . . . ?
O2 C21 C18 N1 150.5(4) . . . . ?
O2 C21 C18 C19 26.5(4) . . . . ?
O2 C21 C18 C20 -93.7(4) . . . . ?
O6 C42 C39 N2 36.9(4) . . . . ?
O6 C42 C39 C41 160.1(3) . . . . ?
O6 C42 C39 C40 -79.7(4) . . . . ?
O3 C21 C18 N1 -34.8(4) . . . . ?
O3 C21 C18 C19 -158.8(4) . . . . ?
O3 C21 C18 C20 81.0(4) . . . . ?
N1 C17 C14 C15 -22.1(4) . . . . ?
N1 C17 C14 C13 160.4(3) . . . . ?
N2 C38 C35 C34 -20.9(4) . . . . ?
N2 C38 C35 C36 158.9(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C32 C22 C26 C25 -179.8(4) . . . . ?
C32 C22 C23 C24 179.7(4) . . . . ?
C32 C37 C36 C35 -1.0(5) . . . . ?
C38 C35 C34 C33 179.0(4) . . . . ?
C38 C35 C36 C37 -178.2(4) . . . . ?
C11 C1 C5 C4 177.9(4) . . . . ?
C11 C1 C2 C3 -178.4(4) . . . . ?
C11 C16 C15 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C15 C14 C13 C12 1.1(4) . . . . ?
C26 C22 C23 C24 0.1(4) . . . . ?
C26 C25 C24 C23 -0.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C1 C5 C4 C3 0.9(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C10 C6 C7 C8 0.5(4) . . . . ?
C10 C9 C8 C7 0.6(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C27 C31 C30 C29 0.2(4) . . . . ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.674(4)
2 0.326(4)

