# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2350418'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        PB-107
_chemical_formula_moiety         'C8 H10 Cl Fe N2 O4 P'
_chemical_formula_sum            'C8 H10 Cl Fe N2 O4 P'
_chemical_formula_weight         320.45
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.9354(6)
_cell_length_b                   6.4697(10)
_cell_length_c                   14.1938(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.364(8)
_cell_angle_gamma                90
_cell_volume                     631.62(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58584
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.795
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.787
_reflns_number_gt                3223
_reflns_number_total             3349
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.048
_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)+(0.0202P)²+0.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe Fe 0.66218(3) 0.29122(5) 0.53869(2) 0.01485(7) Uani 1 1 d . . . . .
Cl Cl 0.63345(7) 0.53834(10) 0.31449(4) 0.02663(13) Uani 1 1 d . . . . .
P P 0.47225(7) 0.41196(9) 0.41757(4) 0.01471(11) Uani 1 1 d . . . . .
O1 O 0.8817(3) 0.0903(3) 0.70365(13) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.8543(3) 0.6888(3) 0.58524(15) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.2955(3) 0.2198(3) 0.61585(15) 0.0326(4) Uani 1 1 d . . . . .
O4 O 0.8740(3) 0.0336(3) 0.41578(14) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.3104(3) 0.5875(3) 0.43249(15) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.3150(3) 0.2596(3) 0.35361(14) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.1215(3) 0.5520(4) 0.37691(18) 0.0249(5) Uani 1 1 d . . . . .
H1A H 0.072501 0.680216 0.344128 0.030 Uiso 1 1 calc R . . . .
H1B H 0.025707 0.504608 0.418263 0.030 Uiso 1 1 calc R . . . .
C2 C 0.1559(3) 0.3858(4) 0.30530(17) 0.0235(5) Uani 1 1 d . . . . .
H2A H 0.037489 0.301291 0.288533 0.028 Uiso 1 1 calc R . . . .
H2B H 0.193632 0.448184 0.246655 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3236(4) 0.7463(4) 0.5050(2) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.460048 0.766761 0.531000 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.249295 0.703697 0.555954 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.270240 0.876009 0.477013 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.3801(4) 0.0916(4) 0.2972(2) 0.0296(6) Uani 1 1 d . . . . .
H4A H 0.480623 0.011572 0.336070 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.433706 0.148798 0.242121 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.269800 0.001493 0.275391 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.7966(4) 0.1674(4) 0.64009(17) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.7783(3) 0.5359(4) 0.56564(17) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.4385(3) 0.2444(4) 0.58629(17) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.7876(3) 0.1323(4) 0.46200(17) 0.0215(5) Uani 1 1 d . . . . .


_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
Fe P 2.1726(6) . ?
Fe C5 1.799(2) . ?
Fe C6 1.795(2) . ?
Fe C7 1.796(2) . ?
Fe C8 1.800(3) . ?
Cl P 2.1162(8) . ?
P N1 1.630(2) . ?
P N2 1.653(2) . ?
O1 C5 1.129(3) . ?
O2 C6 1.138(3) . ?
O3 C7 1.136(3) . ?
O4 C8 1.140(3) . ?
N1 C1 1.458(3) . ?
N1 C3 1.449(3) . ?
N2 C2 1.470(3) . ?
N2 C4 1.456(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
C5 Fe P 172.89(9) . . ?
C5 Fe C8 89.35(11) . . ?
C6 Fe P 93.53(8) . . ?
C6 Fe C5 92.85(11) . . ?
C6 Fe C7 117.02(11) . . ?
C6 Fe C8 113.22(12) . . ?
C7 Fe P 83.85(8) . . ?
C7 Fe C5 90.45(11) . . ?
C7 Fe C8 129.70(11) . . ?
C8 Fe P 91.02(8) . . ?
Cl P Fe 111.44(3) . . ?
N1 P Fe 120.37(8) . . ?
N1 P Cl 104.74(8) . . ?
N1 P N2 94.00(10) . . ?
N2 P Fe 120.71(8) . . ?
N2 P Cl 102.75(8) . . ?
C1 N1 P 113.94(16) . . ?
C3 N1 P 127.21(17) . . ?
C3 N1 C1 117.8(2) . . ?
C2 N2 P 109.15(15) . . ?
C4 N2 P 121.19(17) . . ?
C4 N2 C2 115.2(2) . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
N1 C1 C2 105.46(19) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
N2 C2 C1 104.70(19) . . ?
N2 C2 H2A 110.8 . . ?
N2 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 Fe 179.6(3) . . ?
O2 C6 Fe 178.0(2) . . ?
O3 C7 Fe 178.3(2) . . ?
O4 C8 Fe 177.1(2) . . ?

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
Fe P N1 C1 -137.11(15) . . . . ?
Fe P N1 C3 30.9(3) . . . . ?
Fe P N2 C2 156.37(13) . . . . ?
Fe P N2 C4 -66.2(2) . . . . ?
Cl P N1 C1 96.57(17) . . . . ?
Cl P N1 C3 -95.4(2) . . . . ?
Cl P N2 C2 -78.85(16) . . . . ?
Cl P N2 C4 58.6(2) . . . . ?
P N1 C1 C2 -13.1(3) . . . . ?
P N2 C2 C1 -37.6(2) . . . . ?
N1 P N2 C2 27.24(17) . . . . ?
N1 P N2 C4 164.7(2) . . . . ?
N1 C1 C2 N2 30.8(2) . . . . ?
N2 P N1 C1 -7.74(19) . . . . ?
N2 P N1 C3 160.3(2) . . . . ?
C3 N1 C1 C2 177.7(2) . . . . ?
C4 N2 C2 C1 -177.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 2350419'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        PB-272
_chemical_formula_moiety         'C12 H11 Fe N2 O4 P'
_chemical_formula_sum            'C12 H11 Fe N2 O4 P'
_chemical_formula_weight         334.05
_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'
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'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.0115(5)
_cell_length_b                   19.0115(5)
_cell_length_c                   20.4834(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6411.6(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      123
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2132
_reflns_number_total             2584
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0563
_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:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe Fe 0.53805(2) 0.69578(2) 0.30522(2) 0.01794(9) Uani 1 1 d . . . . .
P P 0.50729(3) 0.58660(3) 0.36033(2) 0.01668(11) Uani 1 1 d . . . . .
H H 0.4350(12) 0.5552(11) 0.3841(8) 0.016(5) Uiso 1 1 d . . . . .
O1 O 0.58441(10) 0.84078(9) 0.22513(7) 0.0387(4) Uani 1 1 d . . . . .
O2 O 0.69987(9) 0.71441(10) 0.28681(7) 0.0364(4) Uani 1 1 d . . . . .
O3 O 0.50403(14) 0.76646(11) 0.41958(8) 0.0584(5) Uani 1 1 d . . . . .
O4 O 0.38950(10) 0.60071(9) 0.22780(8) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.50896(9) 0.50764(9) 0.32511(7) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.56749(9) 0.58893(9) 0.42149(7) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.53411(10) 0.46809(11) 0.36937(8) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.56968(10) 0.51651(10) 0.42498(8) 0.0156(4) Uani 1 1 d . . . . .
C3 C 0.60411(11) 0.49225(11) 0.47287(8) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.628999 0.525223 0.510122 0.022 Uiso 1 1 calc R . . . .
C4 C 0.60138(11) 0.41790(12) 0.46509(8) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.625001 0.400248 0.497380 0.026 Uiso 1 1 calc R . . . .
C5 C 0.56477(11) 0.36967(12) 0.41107(8) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.562796 0.318927 0.407111 0.026 Uiso 1 1 calc R . . . .
C6 C 0.53065(11) 0.39453(11) 0.36221(8) 0.0185(4) Uani 1 1 d . . . . .
H6 H 0.505702 0.361450 0.325013 0.022 Uiso 1 1 calc R . . . .
C7 C 0.47308(14) 0.47121(13) 0.26235(8) 0.0284(5) Uani 1 1 d . . . . .
H7A H 0.418502 0.424767 0.269281 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.507011 0.452821 0.240705 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.469620 0.511570 0.234863 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.59884(12) 0.64771(11) 0.47481(8) 0.0215(4) Uani 1 1 d . . . . .
H8A H 0.596427 0.696241 0.462398 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.655285 0.662788 0.483834 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.565840 0.623549 0.513987 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.56630(12) 0.78450(12) 0.25608(9) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.63622(12) 0.70663(12) 0.29317(8) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.51777(15) 0.73850(13) 0.37533(10) 0.0339(5) Uani 1 1 d . . . . .
C12 C 0.44798(13) 0.63718(12) 0.25714(9) 0.0266(4) Uani 1 1 d . . . . .


_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
Fe P 2.1704(5) . ?
Fe C9 1.800(2) . ?
Fe C10 1.789(2) . ?
Fe C11 1.784(2) . ?
Fe C12 1.799(2) . ?
P N1 1.6800(15) . ?
P N2 1.6824(15) . ?
O1 C9 1.139(2) . ?
O2 C10 1.151(2) . ?
O3 C11 1.145(2) . ?
O4 C12 1.143(3) . ?
N1 C1 1.405(2) . ?
N1 C7 1.458(2) . ?
N2 C2 1.400(2) . ?
N2 C8 1.460(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.375(3) . ?
C2 C3 1.380(2) . ?
C3 C4 1.397(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.397(3) . ?

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
C9 Fe P 176.71(7) . . ?
C10 Fe P 87.06(6) . . ?
C10 Fe C9 90.55(9) . . ?
C10 Fe C12 127.65(9) . . ?
C11 Fe P 90.03(6) . . ?
C11 Fe C9 93.13(9) . . ?
C11 Fe C10 120.60(10) . . ?
C11 Fe C12 111.53(10) . . ?
C12 Fe P 88.54(6) . . ?
C12 Fe C9 91.13(8) . . ?
N1 P Fe 120.98(5) . . ?
N1 P N2 91.54(7) . . ?
N2 P Fe 120.50(6) . . ?
C1 N1 P 111.37(11) . . ?
C1 N1 C7 121.22(15) . . ?
C7 N1 P 126.14(13) . . ?
C2 N2 P 111.49(11) . . ?
C2 N2 C8 120.88(14) . . ?
C8 N2 P 126.11(12) . . ?
N1 C1 C2 110.67(15) . . ?
C6 C1 N1 128.27(15) . . ?
C6 C1 C2 120.99(16) . . ?
N2 C2 C1 111.18(15) . . ?
C3 C2 N2 128.10(15) . . ?
C3 C2 C1 120.65(16) . . ?
C2 C3 C4 118.23(16) . . ?
C5 C4 C3 120.92(16) . . ?
C4 C5 C6 120.92(17) . . ?
C1 C6 C5 118.26(16) . . ?
O1 C9 Fe 179.8(2) . . ?
O2 C10 Fe 178.44(17) . . ?
O3 C11 Fe 178.7(2) . . ?
O4 C12 Fe 177.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 2350420'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        PB-138
_chemical_formula_moiety         'C10 H5 Fe O6 P'
_chemical_formula_sum            'C10 H5 Fe O6 P'
_chemical_formula_weight         307.96
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.151(2)
_cell_length_b                   10.4300(12)
_cell_length_c                   6.8190(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1148.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1459
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0763 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.7734. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7821
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.230
_diffrn_reflns_theta_min         3.786
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_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         0.696
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                1732
_reflns_number_total             1918
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 626 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.023
_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)+(0.0317P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe Fe 0.38156(4) 0.27984(6) 0.60034(12) 0.0166(2) Uani 1 1 d . . . . .
P P 0.32612(9) 0.44771(12) 0.4799(2) 0.0160(3) Uani 1 1 d . . . . .
H H 0.243(3) 0.446(5) 0.452(8) 0.019 Uiso 1 1 d R . . . .
O1 O 0.3548(2) 0.4980(3) 0.2625(5) 0.0178(8) Uani 1 1 d . . . . .
O2 O 0.3410(2) 0.5848(3) 0.5925(6) 0.0201(8) Uani 1 1 d . . . . .
O3 O 0.4468(3) 0.0483(4) 0.7954(6) 0.0365(11) Uani 1 1 d . . . . .
O4 O 0.2158(2) 0.1626(3) 0.6007(8) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.4630(3) 0.4427(4) 0.8977(5) 0.0266(10) Uani 1 1 d . . . . .
O6 O 0.4821(3) 0.2401(4) 0.2446(6) 0.0300(10) Uani 1 1 d . . . . .
C1 C 0.3526(3) 0.6319(5) 0.2623(7) 0.0162(11) Uani 1 1 d . . . . .
C2 C 0.3451(3) 0.6818(5) 0.4509(8) 0.0160(12) Uani 1 1 d . . . . .
C3 C 0.3446(3) 0.8107(5) 0.4866(9) 0.0222(12) Uani 1 1 d . . . . .
H3 H 0.3401 0.8439 0.6158 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3510(4) 0.8914(6) 0.3229(9) 0.0261(14) Uani 1 1 d . . . . .
H4 H 0.3498 0.9817 0.3408 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3591(4) 0.8420(6) 0.1369(9) 0.0261(15) Uani 1 1 d . . . . .
H5 H 0.3639 0.8992 0.0291 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3603(3) 0.7098(5) 0.1022(13) 0.0212(11) Uani 1 1 d . . . . .
H6 H 0.3662 0.6758 -0.0263 0.025 Uiso 1 1 calc R . . . .
C7 C 0.4221(4) 0.1379(6) 0.7189(8) 0.0238(13) Uani 1 1 d . . . . .
C8 C 0.2803(3) 0.2084(5) 0.6044(11) 0.0207(11) Uani 1 1 d . . . . .
C9 C 0.4309(4) 0.3790(5) 0.7822(8) 0.0222(13) Uani 1 1 d . . . . .
C10 C 0.4440(4) 0.2560(5) 0.3826(9) 0.0243(14) Uani 1 1 d . . . . .


_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
Fe P 2.1313(15) . ?
Fe C7 1.809(6) . ?
Fe C8 1.798(5) . ?
Fe C9 1.801(6) . ?
Fe C10 1.812(6) . ?
P H 1.36(5) . ?
P O1 1.640(4) . ?
P O2 1.641(4) . ?
O1 C1 1.397(6) . ?
O2 C2 1.400(6) . ?
O3 C7 1.142(7) . ?
O4 C8 1.145(6) . ?
O5 C9 1.153(6) . ?
O6 C10 1.137(7) . ?
C1 C2 1.393(7) . ?
C1 C6 1.366(9) . ?
C2 C3 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(7) . ?
C6 H6 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
C7 Fe P 175.15(19) . . ?
C7 Fe C10 93.0(3) . . ?
C8 Fe P 87.95(17) . . ?
C8 Fe C7 89.0(3) . . ?
C8 Fe C9 129.1(3) . . ?
C8 Fe C10 117.5(3) . . ?
C9 Fe P 88.84(18) . . ?
C9 Fe C7 90.1(3) . . ?
C9 Fe C10 113.4(3) . . ?
C10 Fe P 91.75(18) . . ?
Fe P H 117(2) . . ?
O1 P Fe 119.51(15) . . ?
O1 P H 99(2) . . ?
O1 P O2 95.9(2) . . ?
O2 P Fe 118.29(15) . . ?
O2 P H 103(2) . . ?
C1 O1 P 108.3(3) . . ?
C2 O2 P 108.3(3) . . ?
C2 C1 O1 112.0(4) . . ?
C6 C1 O1 126.3(5) . . ?
C6 C1 C2 121.6(5) . . ?
C1 C2 O2 111.8(4) . . ?
C3 C2 O2 126.0(5) . . ?
C3 C2 C1 122.2(5) . . ?
C2 C3 H3 121.7 . . ?
C2 C3 C4 116.7(5) . . ?
C4 C3 H3 121.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.7(7) . . ?
C1 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
O3 C7 Fe 179.1(5) . . ?
O4 C8 Fe 177.8(7) . . ?
O5 C9 Fe 179.5(5) . . ?
O6 C10 Fe 178.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END------------------------------------------------------------------------
