# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_cu_0410_18_0m
_database_code_depnum_ccdc_archive 'CCDC 2259890'
loop_
_audit_author_name
_audit_author_address
'Hong Mo'
;Nanjing Normal University
China
;
_audit_update_record             
;
2023-04-30 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Fe2 N2 O16, 6(C3 H7 N O)'
_chemical_formula_sum            'C68 H78 Fe2 N2 O22'
_chemical_formula_weight         1387.02
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5899(9)
_cell_length_b                   23.4215(8)
_cell_length_c                   14.8124(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.223(2)
_cell_angle_gamma                90
_cell_volume                     7576.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.13
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.0975.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.826
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5850
_reflns_number_total             7773
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      0.967
_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)+(0.1877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2412
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M),
 C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011),
 C012(H012), C013(H013), C018(H018)
2.b Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C015(H01G,H01H,H01I), C016(H01D,H01E,H01F), C01A(H01J,
 H01K,H01L), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
2.c Idealised tetrahedral OH refined as rotating group:
 O007(H007), O009(H009), O00P(H00P)
;
_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 0.46772(2) 0.68664(2) 0.10791(3) 0.06412(19) Uani 1 1 d . . . . .
O002 O 0.55440(11) 0.75743(10) 0.46360(17) 0.0750(6) Uani 1 1 d . . . . .
O003 O 0.51469(11) 0.65702(10) 0.03650(17) 0.0710(5) Uani 1 1 d . . . . .
O004 O 0.39255(10) 0.64767(9) 0.03134(16) 0.0698(5) Uani 1 1 d . . . . .
O005 O 0.50468(12) 0.61613(10) 0.20548(18) 0.0769(6) Uani 1 1 d . . . . .
O006 O 0.45627(12) 0.73584(11) 0.29139(19) 0.0792(6) Uani 1 1 d . . . . .
O007 O 0.59198(16) 0.52754(15) -0.1340(2) 0.0950(8) Uani 1 1 d . . . . .
H007 H 0.585911 0.556116 -0.170734 0.143 Uiso 1 1 calc R U . . .
N008 N 0.42032(12) 0.70924(11) 0.20240(19) 0.0663(5) Uani 1 1 d . . . . .
O009 O 0.18158(14) 0.62498(18) -0.1611(2) 0.1046(9) Uani 1 1 d . . . . .
H009 H 0.195851 0.601847 -0.190411 0.157 Uiso 1 1 calc R U . . .
C00A C 0.33547(15) 0.65559(13) 0.0207(2) 0.0707(7) Uani 1 1 d . . . . .
C00B C 0.53785(14) 0.60641(14) 0.0314(2) 0.0689(7) Uani 1 1 d . . . . .
C00C C 0.47529(17) 0.82425(16) 0.3813(3) 0.0810(9) Uani 1 1 d . . . . .
C00D C 0.53008(16) 0.80788(14) 0.4578(3) 0.0734(7) Uani 1 1 d . . . . .
C00E C 0.53291(14) 0.57239(13) 0.1896(2) 0.0671(6) Uani 1 1 d . . . . .
H00E H 0.544754 0.543201 0.237672 0.081 Uiso 1 1 calc R U . . .
C00F C 0.57243(16) 0.51078(15) 0.0935(3) 0.0753(7) Uani 1 1 d . . . . .
H00F H 0.579070 0.482431 0.142318 0.090 Uiso 1 1 calc R U . . .
C00G C 0.28852(16) 0.63464(16) -0.0635(3) 0.0774(8) Uani 1 1 d . . . . .
H00G H 0.298821 0.614384 -0.110755 0.093 Uiso 1 1 calc R U . . .
C00H C 0.44273(15) 0.78793(14) 0.3002(3) 0.0738(7) Uani 1 1 d . . . . .
H00H H 0.408418 0.803762 0.249089 0.089 Uiso 1 1 calc R U . . .
C00I C 0.57758(17) 0.54065(16) -0.0567(3) 0.0789(8) Uani 1 1 d . . . . .
N00J N 0.35594(19) 0.68488(15) -0.2500(3) 0.0886(9) Uani 1 1 d . . . . .
C00K C 0.54779(15) 0.56436(13) 0.1052(2) 0.0694(7) Uani 1 1 d . . . . .
C00L C 0.58684(18) 0.49865(16) 0.0152(3) 0.0826(9) Uani 1 1 d . . . . .
H00L H 0.602922 0.462316 0.009000 0.099 Uiso 1 1 calc R U . . .
C00M C 0.55375(15) 0.59396(16) -0.0482(3) 0.0742(7) Uani 1 1 d . . . . .
H00M H 0.548273 0.622070 -0.097030 0.089 Uiso 1 1 calc R U . . .
C00N C 0.31828(16) 0.68391(14) 0.0918(3) 0.0741(8) Uani 1 1 d . . . . .
O00O O 0.4206(2) 0.6121(2) -0.2376(3) 0.1321(15) Uani 1 1 d . . . . .
O00P O 0.5636(2) 0.94184(17) 0.5969(4) 0.146(2) Uani 1 1 d . . . . .
H00P H 0.583735 0.925647 0.650007 0.219 Uiso 1 1 calc R U . . .
C00Q C 0.22702(18) 0.64313(19) -0.0787(3) 0.0872(10) Uani 1 1 d . . . . .
C00R C 0.36198(15) 0.70787(14) 0.1801(3) 0.0728(7) Uani 1 1 d . . . . .
H00R H 0.346695 0.723846 0.225413 0.087 Uiso 1 1 calc R U . . .
O00S O 0.1601(3) 0.6025(2) 0.2380(4) 0.165(2) Uani 1 1 d . . . . .
O00T O 0.6763(2) 0.7609(3) 0.1254(4) 0.1412(16) Uani 1 1 d . . . . .
C00U C 0.25528(19) 0.6910(2) 0.0737(4) 0.0935(11) Uani 1 1 d . . . . .
H00U H 0.243776 0.709882 0.120872 0.112 Uiso 1 1 calc R U . . .
C00V C 0.55918(18) 0.84810(16) 0.5312(3) 0.0840(9) Uani 1 1 d . . . . .
H00V H 0.595870 0.837907 0.583788 0.101 Uiso 1 1 calc R U . . .
N00W N 0.6091(3) 0.7799(2) -0.0278(4) 0.1179(13) Uani 1 1 d . . . . .
C00X C 0.21041(19) 0.6712(2) -0.0102(4) 0.0991(12) Uani 1 1 d . . . . .
H00X H 0.168432 0.676785 -0.021186 0.119 Uiso 1 1 calc R U . . .
C00Y C 0.4524(2) 0.87936(19) 0.3818(4) 0.1102(17) Uani 1 1 d . . . . .
H00Y H 0.415744 0.890422 0.329892 0.132 Uiso 1 1 calc R U . . .
C010 C 0.5354(2) 0.9018(2) 0.5281(4) 0.1074(16) Uani 1 1 d . . . . .
C011 C 0.4020(3) 0.6515(2) -0.2029(3) 0.1012(13) Uani 1 1 d . . . . .
H011 H 0.422980 0.658742 -0.135288 0.121 Uiso 1 1 calc R U . . .
C012 C 0.6295(3) 0.7514(3) 0.0527(5) 0.1144(16) Uani 1 1 d . . . . .
H012 H 0.605764 0.719360 0.056512 0.137 Uiso 1 1 calc R U . . .
C013 C 0.4808(3) 0.9178(2) 0.4542(5) 0.128(2) Uani 1 1 d . . . . .
H013 H 0.463651 0.954504 0.454026 0.154 Uiso 1 1 calc R U . . .
C014 C 0.3361(4) 0.7308(3) -0.2025(4) 0.1226(19) Uani 1 1 d . . . . .
H01A H 0.357593 0.727779 -0.131620 0.184 Uiso 1 1 calc R U . . .
H01B H 0.291880 0.727894 -0.219024 0.184 Uiso 1 1 calc R U . . .
H01C H 0.345557 0.767710 -0.224727 0.184 Uiso 1 1 calc R U . . .
C015 C 0.5527(4) 0.7661(3) -0.1078(5) 0.131(2) Uani 1 1 d . . . . .
H01G H 0.560076 0.764623 -0.168612 0.197 Uiso 1 1 calc R U . . .
H01H H 0.521937 0.795327 -0.113135 0.197 Uiso 1 1 calc R U . . .
H01I H 0.537905 0.728813 -0.095954 0.197 Uiso 1 1 calc R U . . .
C016 C 0.3195(3) 0.6732(3) -0.3525(4) 0.1194(17) Uani 1 1 d . . . . .
H01D H 0.333374 0.697804 -0.393624 0.179 Uiso 1 1 calc R U . . .
H01E H 0.276275 0.680864 -0.365817 0.179 Uiso 1 1 calc R U . . .
H01F H 0.324534 0.633090 -0.366823 0.179 Uiso 1 1 calc R U . . .
C018 C 0.1866(4) 0.5772(4) 0.2942(8) 0.165(4) Uani 1 1 d . . . . .
H018 H 0.169090 0.540995 0.296819 0.198 Uiso 1 1 calc R U . . .
N019 N 0.2411(3) 0.5855(4) 0.3640(6) 0.174(3) Uani 1 1 d . . . . .
C01A C 0.6427(6) 0.8299(5) -0.0387(10) 0.199(5) Uani 1 1 d . . . . .
H01J H 0.659776 0.850210 0.023613 0.299 Uiso 1 1 calc R U . . .
H01K H 0.614873 0.855268 -0.088441 0.299 Uiso 1 1 calc R U . . .
H01L H 0.675979 0.817816 -0.058706 0.299 Uiso 1 1 calc R U . . .
C1 C 0.2811(6) 0.6260(5) 0.3671(9) 0.208(6) Uani 1 1 d . . . . .
H1A H 0.260129 0.656784 0.322133 0.312 Uiso 1 1 calc R U . . .
H1B H 0.313227 0.609857 0.347869 0.312 Uiso 1 1 calc R U . . .
H1C H 0.299534 0.641133 0.433534 0.312 Uiso 1 1 calc R U . . .
C3 C 0.2608(6) 0.5423(8) 0.4436(9) 0.228(7) Uani 1 1 d . . . . .
H3A H 0.224704 0.527026 0.452911 0.342 Uiso 1 1 calc R U . . .
H3B H 0.288085 0.560308 0.504196 0.342 Uiso 1 1 calc R U . . .
H3C H 0.282479 0.511218 0.426125 0.342 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 O002 1.930(2) 2_655 ?
Fe01 O003 1.927(2) . ?
Fe01 O004 1.935(2) . ?
Fe01 O005 2.150(3) . ?
Fe01 O006 2.178(3) 2_655 ?
Fe01 N008 2.162(3) . ?
O002 C00D 1.302(4) . ?
O003 C00B 1.319(4) . ?
O004 C00A 1.308(4) . ?
O005 O005 1.417(5) 2_655 ?
O005 C00E 1.291(4) . ?
O006 N008 1.414(4) . ?
O006 C00H 1.280(4) . ?
O007 H007 0.8400 . ?
O007 C00I 1.348(5) . ?
N008 C00R 1.289(4) . ?
O009 H009 0.8400 . ?
O009 C00Q 1.353(5) . ?
C00A C00G 1.406(5) . ?
C00A C00N 1.427(5) . ?
C00B C00K 1.424(5) . ?
C00B C00M 1.396(5) . ?
C00C C00D 1.412(5) . ?
C00C C00H 1.434(5) . ?
C00C C00Y 1.400(6) . ?
C00D C00V 1.406(5) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.433(5) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.421(5) . ?
C00F C00L 1.357(6) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.396(6) . ?
C00H H00H 0.9500 . ?
C00I C00L 1.404(6) . ?
C00I C00M 1.394(5) . ?
N00J C011 1.305(7) . ?
N00J C014 1.456(7) . ?
N00J C016 1.460(6) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C00R 1.439(5) . ?
C00N C00U 1.416(6) . ?
O00O C011 1.216(7) . ?
O00P H00P 0.8400 . ?
O00P C010 1.360(5) . ?
C00Q C00X 1.384(7) . ?
C00R H00R 0.9500 . ?
O00S C018 1.021(10) . ?
O00T C012 1.237(8) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.372(6) . ?
C00V H00V 0.9500 . ?
C00V C010 1.370(6) . ?
N00W C012 1.291(8) . ?
N00W C015 1.444(9) . ?
N00W C01A 1.456(11) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.366(7) . ?
C010 C013 1.390(7) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C018 H018 0.9500 . ?
C018 N019 1.325(10) . ?
N019 C1 1.325(15) . ?
N019 C3 1.488(17) . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
O002 Fe01 O004 94.93(10) 2_655 . ?
O002 Fe01 O005 170.21(10) 2_655 . ?
O002 Fe01 O006 84.43(10) 2_655 2_655 ?
O002 Fe01 N008 92.65(11) 2_655 . ?
O003 Fe01 O002 95.75(11) . 2_655 ?
O003 Fe01 O004 95.63(10) . . ?
O003 Fe01 O005 85.49(10) . . ?
O003 Fe01 O006 94.07(10) . 2_655 ?
O003 Fe01 N008 171.50(10) . . ?
O004 Fe01 O005 94.62(10) . . ?
O004 Fe01 O006 170.29(10) . 2_655 ?
O004 Fe01 N008 84.91(10) . . ?
O005 Fe01 O006 85.79(9) . 2_655 ?
O005 Fe01 N008 86.01(10) . . ?
N008 Fe01 O006 85.44(10) . 2_655 ?
C00D O002 Fe01 136.3(2) . 2_655 ?
C00B O003 Fe01 133.8(2) . . ?
C00A O004 Fe01 132.6(2) . . ?
O005 O005 Fe01 117.34(14) 2_655 . ?
C00E O005 Fe01 126.4(2) . . ?
C00E O005 O005 116.3(2) . 2_655 ?
N008 O006 Fe01 116.97(18) . 2_655 ?
C00H O006 Fe01 127.3(2) . 2_655 ?
C00H O006 N008 115.5(3) . . ?
C00I O007 H007 109.5 . . ?
O006 N008 Fe01 115.90(19) . . ?
C00R N008 Fe01 126.3(2) . . ?
C00R N008 O006 117.1(3) . . ?
C00Q O009 H009 109.5 . . ?
O004 C00A C00G 119.2(3) . . ?
O004 C00A C00N 122.9(3) . . ?
C00G C00A C00N 117.9(3) . . ?
O003 C00B C00K 121.9(3) . . ?
O003 C00B C00M 119.1(3) . . ?
C00M C00B C00K 119.0(3) . . ?
C00D C00C C00H 123.3(3) . . ?
C00Y C00C C00D 118.9(3) . . ?
C00Y C00C C00H 117.8(3) . . ?
O002 C00D C00C 123.1(3) . . ?
O002 C00D C00V 118.9(3) . . ?
C00V C00D C00C 118.0(3) . . ?
O005 C00E H00E 117.4 . . ?
O005 C00E C00K 125.2(3) . . ?
C00K C00E H00E 117.4 . . ?
C00K C00F H00F 118.8 . . ?
C00L C00F H00F 118.8 . . ?
C00L C00F C00K 122.4(4) . . ?
C00A C00G H00G 119.5 . . ?
C00Q C00G C00A 121.0(4) . . ?
C00Q C00G H00G 119.5 . . ?
O006 C00H C00C 125.1(3) . . ?
O006 C00H H00H 117.4 . . ?
C00C C00H H00H 117.4 . . ?
O007 C00I C00L 117.9(4) . . ?
O007 C00I C00M 121.3(4) . . ?
C00M C00I C00L 120.8(3) . . ?
C011 N00J C014 122.6(4) . . ?
C011 N00J C016 119.1(4) . . ?
C016 N00J C014 118.1(5) . . ?
C00B C00K C00E 123.8(3) . . ?
C00F C00K C00B 118.3(3) . . ?
C00F C00K C00E 117.9(3) . . ?
C00F C00L C00I 118.9(3) . . ?
C00F C00L H00L 120.5 . . ?
C00I C00L H00L 120.5 . . ?
C00B C00M H00M 119.7 . . ?
C00I C00M C00B 120.6(3) . . ?
C00I C00M H00M 119.7 . . ?
C00A C00N C00R 123.2(3) . . ?
C00U C00N C00A 119.0(3) . . ?
C00U C00N C00R 117.8(3) . . ?
C010 O00P H00P 109.5 . . ?
O009 C00Q C00G 121.4(4) . . ?
O009 C00Q C00X 117.6(4) . . ?
C00X C00Q C00G 121.0(4) . . ?
N008 C00R C00N 124.8(3) . . ?
N008 C00R H00R 117.6 . . ?
C00N C00R H00R 117.6 . . ?
C00N C00U H00U 119.1 . . ?
C00X C00U C00N 121.8(4) . . ?
C00X C00U H00U 119.1 . . ?
C00D C00V H00V 119.5 . . ?
C010 C00V C00D 121.0(4) . . ?
C010 C00V H00V 119.5 . . ?
C012 N00W C015 123.2(6) . . ?
C012 N00W C01A 119.4(7) . . ?
C015 N00W C01A 117.4(7) . . ?
C00Q C00X H00X 120.4 . . ?
C00U C00X C00Q 119.2(4) . . ?
C00U C00X H00X 120.4 . . ?
C00C C00Y H00Y 118.8 . . ?
C013 C00Y C00C 122.4(4) . . ?
C013 C00Y H00Y 118.8 . . ?
O00P C010 C00V 122.0(4) . . ?
O00P C010 C013 116.7(4) . . ?
C00V C010 C013 121.3(4) . . ?
N00J C011 H011 116.9 . . ?
O00O C011 N00J 126.1(5) . . ?
O00O C011 H011 116.9 . . ?
O00T C012 N00W 127.5(6) . . ?
O00T C012 H012 116.3 . . ?
N00W C012 H012 116.3 . . ?
C00Y C013 C010 118.3(4) . . ?
C00Y C013 H013 120.9 . . ?
C010 C013 H013 120.9 . . ?
N00J C014 H01A 109.5 . . ?
N00J C014 H01B 109.5 . . ?
N00J C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
N00W C015 H01G 109.5 . . ?
N00W C015 H01H 109.5 . . ?
N00W C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
N00J C016 H01D 109.5 . . ?
N00J C016 H01E 109.5 . . ?
N00J C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
O00S C018 H018 114.1 . . ?
O00S C018 N019 131.7(12) . . ?
N019 C018 H018 114.1 . . ?
C018 N019 C1 126.9(11) . . ?
C018 N019 C3 115.9(11) . . ?
C1 N019 C3 117.0(8) . . ?
N00W C01A H01J 109.5 . . ?
N00W C01A H01K 109.5 . . ?
N00W C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
N019 C1 H1A 109.5 . . ?
N019 C1 H1B 109.5 . . ?
N019 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N019 C3 H3A 109.5 . . ?
N019 C3 H3B 109.5 . . ?
N019 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 O002 C00D C00C -4.9(6) 2_655 . . . ?
Fe01 O002 C00D C00V 174.6(3) 2_655 . . . ?
Fe01 O003 C00B C00K -19.9(4) . . . . ?
Fe01 O003 C00B C00M 160.8(2) . . . . ?
Fe01 O004 C00A C00G 157.7(3) . . . . ?
Fe01 O004 C00A C00N -23.4(5) . . . . ?
Fe01 O005 C00E C00K 3.6(4) . . . . ?
Fe01 O006 N008 Fe01 -61.9(2) 2_655 . . . ?
Fe01 O006 N008 C00R 127.1(3) 2_655 . . . ?
Fe01 O006 C00H C00C -1.3(6) 2_655 . . . ?
Fe01 N008 C00R C00N 8.4(5) . . . . ?
O002 C00D C00V C010 179.8(5) . . . . ?
O003 C00B C00K C00E 1.1(5) . . . . ?
O003 C00B C00K C00F 179.5(3) . . . . ?
O003 C00B C00M C00I -179.1(3) . . . . ?
O004 C00A C00G C00Q -178.7(3) . . . . ?
O004 C00A C00N C00R 2.0(5) . . . . ?
O004 C00A C00N C00U 179.5(4) . . . . ?
O005 O005 C00E C00K -179.0(3) 2_655 . . . ?
O005 C00E C00K C00B 5.7(5) . . . . ?
O005 C00E C00K C00F -172.6(3) . . . . ?
O006 N008 C00R C00N 178.4(3) . . . . ?
O007 C00I C00L C00F -179.7(3) . . . . ?
O007 C00I C00M C00B 178.6(3) . . . . ?
N008 O006 C00H C00C -176.0(4) . . . . ?
O009 C00Q C00X C00U -179.1(5) . . . . ?
C00A C00G C00Q O009 177.5(4) . . . . ?
C00A C00G C00Q C00X -1.6(7) . . . . ?
C00A C00N C00R N008 3.9(6) . . . . ?
C00A C00N C00U C00X 0.1(7) . . . . ?
C00C C00D C00V C010 -0.6(7) . . . . ?
C00C C00Y C013 C010 2.0(12) . . . . ?
C00D C00C C00H O006 5.8(7) . . . . ?
C00D C00C C00Y C013 -0.6(10) . . . . ?
C00D C00V C010 O00P -178.2(6) . . . . ?
C00D C00V C010 C013 2.1(10) . . . . ?
C00G C00A C00N C00R -179.1(3) . . . . ?
C00G C00A C00N C00U -1.6(5) . . . . ?
C00G C00Q C00X C00U 0.0(8) . . . . ?
C00H O006 N008 Fe01 113.3(3) . . . . ?
C00H O006 N008 C00R -57.7(4) . . . . ?
C00H C00C C00D O002 -3.1(7) . . . . ?
C00H C00C C00D C00V 177.4(4) . . . . ?
C00H C00C C00Y C013 -178.3(6) . . . . ?
C00K C00B C00M C00I 1.6(5) . . . . ?
C00K C00F C00L C00I 0.6(6) . . . . ?
C00L C00F C00K C00B 0.2(5) . . . . ?
C00L C00F C00K C00E 178.7(3) . . . . ?
C00L C00I C00M C00B -0.8(5) . . . . ?
C00M C00B C00K C00E -179.6(3) . . . . ?
C00M C00B C00K C00F -1.3(5) . . . . ?
C00M C00I C00L C00F -0.3(5) . . . . ?
C00N C00A C00G C00Q 2.3(5) . . . . ?
C00N C00U C00X C00Q 0.7(8) . . . . ?
O00P C010 C013 C00Y 177.6(7) . . . . ?
C00R C00N C00U C00X 177.8(5) . . . . ?
O00S C018 N019 C1 -15(2) . . . . ?
O00S C018 N019 C3 169.8(14) . . . . ?
C00U C00N C00R N008 -173.7(4) . . . . ?
C00V C010 C013 C00Y -2.8(12) . . . . ?
C00Y C00C C00D O002 179.4(5) . . . . ?
C00Y C00C C00D C00V -0.1(7) . . . . ?
C00Y C00C C00H O006 -176.7(5) . . . . ?
C014 N00J C011 O00O 179.1(7) . . . . ?
C015 N00W C012 O00T -178.3(7) . . . . ?
C016 N00J C011 O00O 4.2(9) . . . . ?
C01A N00W C012 O00T -0.6(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.521 751.3 175.7 ?
2 0.500 0.000 0.886 751.3 175.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
