# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mo_shihao26_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1856318'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Fe3 N8 O6, 2(C24 H20 B), 2(C H4 O)'
_chemical_formula_sum            'C100 H92 B2 Fe3 N8 O8'
_chemical_formula_weight         1722.98
_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 0.0033 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5264(11)
_cell_length_b                   14.2406(14)
_cell_length_c                   15.0986(15)
_cell_angle_alpha                72.543(3)
_cell_angle_beta                 68.325(3)
_cell_angle_gamma                69.161(3)
_cell_volume                     2111.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1444 before and 0.0798 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1521 before and 0.0878 after correction.
 The Ratio of minimum to maximum transmission is 0.42.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 54073 reflections, Rint = 0.1062
 (21139 with I > 3sig(I), Rint = 0.0718)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9512
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7708
_reflns_number_total             9512
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+3.3185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.3131(9)
 0.6869(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C25-H3
 1.905563 with sigma of 0.02
 Fe1-H3
 2.808112 with sigma of 0.02
 H5-H3
 2.2 with sigma of 0.04
 H4A-H3
 2.2 with sigma of 0.04
 H4A_$1-H3_$2
 2.2 with sigma of 0.04
 O4-C50 \\sim O5-C51
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O4 \\sim C50: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) = Uanis(O4)
Uanis(C51) = Uanis(C50)
5. Others
 Fixed Sof: O4(0.5) H4A(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) O5(0.5)
 H5(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
6.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.54341(4) 0.20369(4) 0.47809(3) 0.01913(10) Uani 1 1 d D . . . .
Fe2 Fe 0.500000 0.000000 0.500000 0.01610(13) Uani 1 2 d S T P . .
O1 O 0.4132(2) 0.16470(17) 0.44788(15) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.33995(19) -0.04604(16) 0.53541(14) 0.0187(5) Uani 1 1 d . . . . .
O3 O 0.4196(2) 0.34744(19) 0.51939(18) 0.0335(6) Uani 1 1 d D . . . .
H3 H 0.4194(17) 0.4091(6) 0.4856(13) 0.050 Uiso 1 1 d DR . . . .
N1 N 0.7198(3) 0.2847(2) 0.4108(2) 0.0255(6) Uani 1 1 d . . . . .
N2 N 0.6030(2) 0.2637(2) 0.33161(19) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.5544(3) 0.1453(2) 0.62282(19) 0.0227(6) Uani 1 1 d . . . . .
N4 N 0.4299(2) 0.0350(2) 0.64359(18) 0.0182(6) Uani 1 1 d . . . . .
C1 C 0.8110(3) 0.3176(3) 0.4171(3) 0.0315(8) Uani 1 1 d . . . . .
H1 H 0.821378 0.307695 0.479126 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8911(3) 0.3656(3) 0.3365(3) 0.0343(9) Uani 1 1 d . . . . .
H2 H 0.954430 0.388620 0.343718 0.041 Uiso 1 1 calc R . . . .
C3 C 0.8784(3) 0.3798(3) 0.2459(3) 0.0336(9) Uani 1 1 d . . . . .
H3A H 0.932989 0.412364 0.190106 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7857(3) 0.3462(3) 0.2367(3) 0.0269(8) Uani 1 1 d . . . . .
H4 H 0.775451 0.354288 0.175022 0.032 Uiso 1 1 calc R . . . .
C5 C 0.7072(3) 0.2998(2) 0.3214(2) 0.0214(7) Uani 1 1 d . . . . .
C6 C 0.5569(3) 0.2755(3) 0.2620(2) 0.0233(7) Uani 1 1 d . . . . .
H6 H 0.600549 0.303993 0.197959 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4404(3) 0.2469(3) 0.2778(2) 0.0226(7) Uani 1 1 d . . . . .
C8 C 0.3910(4) 0.2766(3) 0.1978(3) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.437130 0.309625 0.137226 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2778(4) 0.2588(3) 0.2055(3) 0.0331(8) Uani 1 1 d . . . . .
H9 H 0.245830 0.278950 0.151035 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2110(3) 0.2106(3) 0.2950(3) 0.0303(8) Uani 1 1 d . . . . .
H10 H 0.132113 0.198632 0.301166 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2565(3) 0.1798(3) 0.3753(3) 0.0255(8) Uani 1 1 d . . . . .
H11 H 0.209183 0.146247 0.435015 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3722(3) 0.1975(2) 0.3692(2) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.6292(3) 0.1745(3) 0.6538(2) 0.0279(8) Uani 1 1 d . . . . .
H13 H 0.659914 0.232089 0.615613 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6639(3) 0.1261(3) 0.7372(2) 0.0297(8) Uani 1 1 d . . . . .
H14 H 0.715629 0.150259 0.757031 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6210(3) 0.0408(3) 0.7920(2) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.644801 0.004757 0.849543 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5436(3) 0.0082(3) 0.7628(2) 0.0247(8) Uani 1 1 d . . . . .
H16 H 0.513504 -0.050062 0.799606 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5112(3) 0.0632(2) 0.6778(2) 0.0194(7) Uani 1 1 d . . . . .
C18 C 0.3188(3) 0.0288(2) 0.7053(2) 0.0193(7) Uani 1 1 d . . . . .
H18 H 0.301936 0.041700 0.767724 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2174(3) 0.0043(2) 0.6896(2) 0.0200(7) Uani 1 1 d . . . . .
C20 C 0.0985(3) 0.0163(3) 0.7643(3) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.091847 0.035332 0.821523 0.031 Uiso 1 1 calc R . . . .
C21 C -0.0080(3) 0.0009(3) 0.7561(3) 0.0276(8) Uani 1 1 d . . . . .
H21 H -0.087093 0.008026 0.807555 0.033 Uiso 1 1 calc R . . . .
C22 C 0.0016(3) -0.0252(3) 0.6715(3) 0.0280(8) Uani 1 1 d . . . . .
H22 H -0.072608 -0.033109 0.664087 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1179(3) -0.0398(3) 0.5979(3) 0.0259(8) Uani 1 1 d . . . . .
H23 H 0.122600 -0.058444 0.541039 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2289(3) -0.0277(2) 0.6057(2) 0.0185(7) Uani 1 1 d . . . . .
C25 C 0.2914(4) 0.3524(4) 0.5839(4) 0.0547(15) Uani 1 1 d D . . . .
H25A H 0.229511 0.376827 0.546142 0.082 Uiso 1 1 calc GR . . . .
H25B H 0.268976 0.399592 0.627133 0.082 Uiso 1 1 calc GR . . . .
H25C H 0.287921 0.284011 0.622685 0.082 Uiso 1 1 calc GR . . . .
C26 C 0.0915(4) 0.5733(4) 0.4085(3) 0.0466(11) Uani 1 1 d . . . . .
H26 H 0.085872 0.550010 0.475500 0.056 Uiso 1 1 calc R . . . .
C27 C 0.1392(5) 0.5044(3) 0.3476(3) 0.0457(11) Uani 1 1 d . . . . .
H27 H 0.167511 0.433250 0.372639 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1464(4) 0.5382(3) 0.2496(3) 0.0316(9) Uani 1 1 d . . . . .
H28 H 0.178233 0.488891 0.209470 0.038 Uiso 1 1 calc R . . . .
C29 C 0.1084(3) 0.6421(2) 0.2080(2) 0.0209(7) Uani 1 1 d . . . . .
C30 C 0.0615(4) 0.7097(3) 0.2728(3) 0.0329(9) Uani 1 1 d . . . . .
H30 H 0.035234 0.781170 0.248201 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0517(4) 0.6767(3) 0.3713(3) 0.0409(10) Uani 1 1 d . . . . .
H31 H 0.017963 0.725095 0.412612 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3323(3) 0.5735(2) -0.0200(2) 0.0189(6) Uani 1 1 d . . . . .
H32 H 0.379837 0.616711 -0.021393 0.023 Uiso 1 1 calc R . . . .
C33 C 0.3979(3) 0.4920(3) -0.0687(2) 0.0233(7) Uani 1 1 d . . . . .
H33 H 0.488165 0.480368 -0.101603 0.028 Uiso 1 1 calc R . . . .
C34 C 0.3321(3) 0.4282(2) -0.0692(2) 0.0246(8) Uani 1 1 d . . . . .
H34 H 0.376075 0.373045 -0.103204 0.030 Uiso 1 1 calc R . . . .
C35 C 0.2011(3) 0.4456(2) -0.0196(2) 0.0230(7) Uani 1 1 d . . . . .
H35 H 0.154779 0.401631 -0.018371 0.028 Uiso 1 1 calc R . . . .
C36 C 0.1372(3) 0.5273(2) 0.0285(2) 0.0218(7) Uani 1 1 d . . . . .
H36 H 0.046941 0.538166 0.061350 0.026 Uiso 1 1 calc R . . . .
C37 C 0.2000(3) 0.5948(2) 0.0309(2) 0.0158(6) Uani 1 1 d . . . . .
C38 C -0.0325(3) 0.7730(2) -0.0217(2) 0.0204(7) Uani 1 1 d . . . . .
H38 H 0.045454 0.770991 -0.073898 0.025 Uiso 1 1 calc R . . . .
C39 C -0.1488(3) 0.8112(2) -0.0428(3) 0.0287(8) Uani 1 1 d . . . . .
H39 H -0.149541 0.834924 -0.108558 0.034 Uiso 1 1 calc R . . . .
C40 C -0.2651(3) 0.8154(3) 0.0310(3) 0.0332(9) Uani 1 1 d . . . . .
H40 H -0.345522 0.841550 0.016391 0.040 Uiso 1 1 calc R . . . .
C41 C -0.2619(3) 0.7808(3) 0.1259(3) 0.0325(9) Uani 1 1 d . . . . .
H41 H -0.340787 0.783396 0.177274 0.039 Uiso 1 1 calc R . . . .
C42 C -0.1431(3) 0.7419(3) 0.1473(3) 0.0250(8) Uani 1 1 d . . . . .
H42 H -0.143287 0.718350 0.213272 0.030 Uiso 1 1 calc R . . . .
C43 C -0.0236(3) 0.7366(2) 0.0740(2) 0.0186(7) Uani 1 1 d . . . . .
C44 C 0.1549(3) 0.8766(2) 0.0097(2) 0.0185(7) Uani 1 1 d . . . . .
H44 H 0.074496 0.897978 -0.004415 0.022 Uiso 1 1 calc R . . . .
C45 C 0.2274(3) 0.9469(2) -0.0181(2) 0.0226(7) Uani 1 1 d . . . . .
H45 H 0.194978 1.014913 -0.049642 0.027 Uiso 1 1 calc R . . . .
C46 C 0.3453(3) 0.9183(3) -0.0003(2) 0.0254(7) Uani 1 1 d . . . . .
H46 H 0.395215 0.965661 -0.020221 0.031 Uiso 1 1 calc R . . . .
C47 C 0.3896(3) 0.8195(3) 0.0472(3) 0.0287(8) Uani 1 1 d . . . . .
H47 H 0.471339 0.798337 0.059171 0.034 Uiso 1 1 calc R . . . .
C48 C 0.3162(3) 0.7510(3) 0.0773(2) 0.0237(7) Uani 1 1 d . . . . .
H48 H 0.347102 0.684719 0.112685 0.028 Uiso 1 1 calc R . . . .
C49 C 0.1973(3) 0.7757(2) 0.0577(2) 0.0178(7) Uani 1 1 d . . . . .
B1 B 0.1193(3) 0.6880(3) 0.0927(2) 0.0161(7) Uani 1 1 d . . . . .
O4 O 0.4472(7) 0.5362(6) 0.4275(5) 0.0667(15) Uani 0.5 1 d D U . A 1
H4A H 0.519756 0.530508 0.432390 0.100 Uiso 0.5 1 calc DGR . . A 1
C50 C 0.4560(13) 0.5542(10) 0.3255(7) 0.063(2) Uani 0.5 1 d D U . A 1
H50A H 0.545635 0.552091 0.285566 0.095 Uiso 0.5 1 calc GR . . A 1
H50B H 0.398175 0.621512 0.307477 0.095 Uiso 0.5 1 calc GR . . A 1
H50C H 0.430116 0.501007 0.314590 0.095 Uiso 0.5 1 calc GR . . A 1
O5 O 0.3750(7) 0.5308(6) 0.3956(5) 0.0667(15) Uani 0.5 1 d D . . B 2
H5 H 0.333666 0.508138 0.375074 0.100 Uiso 0.5 1 calc DGR . . B 2
C51 C 0.4836(12) 0.5585(10) 0.3155(8) 0.063(2) Uani 0.5 1 d D . . B 2
H51A H 0.519082 0.510139 0.271392 0.095 Uiso 0.5 1 calc GR . . B 2
H51B H 0.551293 0.556137 0.341365 0.095 Uiso 0.5 1 calc GR . . B 2
H51C H 0.453193 0.627946 0.280141 0.095 Uiso 0.5 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.005(2) . ?
Fe1 O2 2.194(2) 2_656 ?
Fe1 O3 2.156(2) . ?
Fe1 N1 2.437(3) . ?
Fe1 N2 2.063(3) . ?
Fe1 N3 2.126(3) . ?
Fe2 O1 2.219(2) . ?
Fe2 O1 2.220(2) 2_656 ?
Fe2 O2 2.010(2) . ?
Fe2 O2 2.010(2) 2_656 ?
Fe2 N4 2.161(3) 2_656 ?
Fe2 N4 2.161(3) . ?
O1 C12 1.334(4) . ?
O2 C24 1.326(3) . ?
O3 H3 0.873(8) . ?
O3 C25 1.428(5) . ?
N1 C1 1.335(5) . ?
N1 C5 1.355(4) . ?
N2 C5 1.410(4) . ?
N2 C6 1.287(5) . ?
N3 C13 1.344(5) . ?
N3 C17 1.353(4) . ?
N4 C17 1.434(4) . ?
N4 C18 1.290(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.457(5) . ?
C7 C8 1.412(5) . ?
C7 C12 1.423(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.446(5) . ?
C19 C20 1.409(4) . ?
C19 C24 1.418(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C26 C31 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(5) . ?
C29 C30 1.408(5) . ?
C29 B1 1.639(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C32 C37 1.398(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(5) . ?
C37 B1 1.649(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(5) . ?
C38 C43 1.411(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.406(4) . ?
C43 B1 1.639(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.400(5) . ?
C44 C49 1.402(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.409(5) . ?
C49 B1 1.643(5) . ?
O4 H4A 0.8400 . ?
O4 C50 1.454(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C51 1.460(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 83.71(9) . 2_656 ?
O1 Fe1 O3 97.70(10) . . ?
O1 Fe1 N1 145.27(9) . . ?
O1 Fe1 N2 86.22(10) . . ?
O1 Fe1 N3 114.81(10) . . ?
O2 Fe1 N1 98.24(9) 2_656 . ?
O3 Fe1 O2 169.55(9) . 2_656 ?
O3 Fe1 N1 86.53(10) . . ?
N2 Fe1 O2 95.05(9) . 2_656 ?
N2 Fe1 O3 95.38(10) . . ?
N2 Fe1 N1 59.06(11) . . ?
N2 Fe1 N3 157.71(11) . . ?
N3 Fe1 O2 80.79(9) . 2_656 ?
N3 Fe1 O3 89.27(10) . . ?
N3 Fe1 N1 99.64(11) . . ?
O1 Fe2 O1 180.0 . 2_656 ?
O2 Fe2 O1 82.93(8) 2_656 . ?
O2 Fe2 O1 97.07(8) . . ?
O2 Fe2 O1 97.07(8) 2_656 2_656 ?
O2 Fe2 O1 82.93(8) . 2_656 ?
O2 Fe2 O2 180.0 . 2_656 ?
O2 Fe2 N4 92.64(9) 2_656 . ?
O2 Fe2 N4 87.36(9) . . ?
O2 Fe2 N4 87.36(9) 2_656 2_656 ?
O2 Fe2 N4 92.64(9) . 2_656 ?
N4 Fe2 O1 93.13(9) . 2_656 ?
N4 Fe2 O1 86.87(9) 2_656 2_656 ?
N4 Fe2 O1 86.87(9) . . ?
N4 Fe2 O1 93.13(9) 2_656 . ?
N4 Fe2 N4 180.0 . 2_656 ?
Fe1 O1 Fe2 91.05(8) . . ?
C12 O1 Fe1 129.7(2) . . ?
C12 O1 Fe2 122.1(2) . . ?
Fe2 O2 Fe1 91.65(8) . 2_656 ?
C24 O2 Fe1 120.64(19) . 2_656 ?
C24 O2 Fe2 130.8(2) . . ?
Fe1 O3 H3 127.8(10) . . ?
C25 O3 Fe1 119.3(3) . . ?
C25 O3 H3 107.3(10) . . ?
C1 N1 Fe1 153.7(2) . . ?
C1 N1 C5 117.5(3) . . ?
C5 N1 Fe1 88.8(2) . . ?
C5 N2 Fe1 103.8(2) . . ?
C6 N2 Fe1 131.8(2) . . ?
C6 N2 C5 124.2(3) . . ?
C13 N3 Fe1 119.9(2) . . ?
C13 N3 C17 117.5(3) . . ?
C17 N3 Fe1 121.0(2) . . ?
C17 N4 Fe2 120.01(18) . . ?
C18 N4 Fe2 124.7(2) . . ?
C18 N4 C17 115.2(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(3) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 N2 108.3(3) . . ?
N1 C5 C4 123.3(3) . . ?
C4 C5 N2 128.4(3) . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 116.3(3) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 123.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
O1 C12 C7 123.9(3) . . ?
O1 C12 C11 118.5(3) . . ?
C11 C12 C7 117.6(3) . . ?
N3 C13 H13 118.1 . . ?
N3 C13 C14 123.9(3) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 117.9(4) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.0(3) . . ?
C17 C16 H16 121.0 . . ?
N3 C17 N4 116.2(3) . . ?
N3 C17 C16 122.5(3) . . ?
C16 C17 N4 121.3(3) . . ?
N4 C18 H18 116.5 . . ?
N4 C18 C19 126.9(3) . . ?
C19 C18 H18 116.5 . . ?
C20 C19 C18 115.5(3) . . ?
C20 C19 C24 119.4(3) . . ?
C24 C19 C18 125.1(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
O2 C24 C19 122.4(3) . . ?
O2 C24 C23 119.6(3) . . ?
C23 C24 C19 118.0(3) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C31 119.3(4) . . ?
C31 C26 H26 120.3 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.5(4) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 115.0(3) . . ?
C28 C29 B1 125.4(3) . . ?
C30 C29 B1 119.6(3) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.1(4) . . ?
C31 C30 H30 118.5 . . ?
C26 C31 C30 119.6(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 H32 118.4 . . ?
C33 C32 C37 123.2(3) . . ?
C37 C32 H32 118.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 123.0(3) . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C36 114.5(3) . . ?
C32 C37 B1 124.9(3) . . ?
C36 C37 B1 120.5(3) . . ?
C39 C38 H38 118.5 . . ?
C39 C38 C43 123.0(3) . . ?
C43 C38 H38 118.5 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C38 C43 B1 119.9(3) . . ?
C42 C43 C38 115.1(3) . . ?
C42 C43 B1 124.9(3) . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C49 122.0(3) . . ?
C49 C44 H44 119.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.7(3) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(3) . . ?
C49 C48 H48 118.7 . . ?
C44 C49 C48 115.3(3) . . ?
C44 C49 B1 125.5(3) . . ?
C48 C49 B1 119.2(3) . . ?
C29 B1 C37 109.4(2) . . ?
C29 B1 C43 112.2(2) . . ?
C29 B1 C49 106.3(3) . . ?
C43 B1 C37 107.0(3) . . ?
C43 B1 C49 111.0(2) . . ?
C49 B1 C37 111.0(2) . . ?
C50 O4 H4A 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.3131(9)
2 0.6869(9)

