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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kca038_167_6_meoh2-absxx
_database_code_depnum_ccdc_archive 'CCDC 2131544'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 F2 Fe N4 O4'
_chemical_formula_sum            'C26 H16 F2 Fe N4 O4'
_chemical_formula_weight         542.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     'Fe H2Fan MePyrV in MeOH and water'
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'
F F 0.0727 0.0534 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.84790(10)
_cell_length_b                   9.60960(10)
_cell_length_c                   16.33170(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.4780(10)
_cell_angle_gamma                90
_cell_volume                     2154.82(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    100.2(6)
_cell_measurement_theta_max      77.7220
_cell_measurement_theta_min      5.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 10 0.0253
-7 3 4 0.0317
-3 -2 10 0.0222
-7 0 7 0.0324
0 -2 -10 0.0213
-1 2 10 0.0245
8 1 -5 0.0463
-2 2 -9 0.0396
3 -3 9 0.0308
9 -1 2 0.0346
2 5 -6 0.0519

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2170 -0.4376 9.8205 0.4918 -0.3752 -0.7858
-7.2437 3.2846 3.9505 -0.6103 0.4688 -0.6386
-3.1064 -2.0872 9.6920 0.5095 0.2788 -0.8140
-7.1789 -0.2783 7.4061 0.0144 0.6248 -0.7807
-0.0582 -2.4772 -9.6359 0.0102 0.3330 0.9429
-0.6693 2.3081 9.8344 -0.0081 -0.2510 -0.9679
8.2863 1.3043 -4.6970 -0.0207 -0.8514 0.5240
-2.3810 2.3061 -8.9983 -0.7326 0.2599 0.6291
2.7841 -2.6042 8.5550 0.7750 -0.2748 -0.5691
8.5204 -0.5280 1.9225 0.4775 -0.8779 0.0353
2.2344 5.1680 -5.6211 -0.8356 -0.4552 0.3077

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.909
_diffrn_reflns_theta_min         5.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -10.00   0.50    0.79    --  -48.30  38.00 -30.00   68
  2  ω    -39.00  20.00   0.50    0.79    --  -48.30  38.00  30.00  118
  3  ω    -28.00  24.00   0.50    0.79    --  -48.30  38.00  90.00  104
  4  ω    -49.00 -21.00   0.50    3.16    --  -86.25  45.00 -60.00   56
  5  ω    -20.00  22.00   0.50    0.79    --  -48.30  19.00-120.00   84
  6  ω    -69.00 -16.00   0.50    3.16    --  -86.25  61.00  30.00  106
  7  ω    -47.00 -15.00   0.50    3.16    --  -86.25  61.00 120.00   64
  8  ω   -132.00 -91.00   0.50    3.16    --  -86.25 -94.00  30.00   82
  9  ω   -103.00 -73.00   0.50    0.79    --  -48.30-125.00 -60.00   60
 10  ω   -158.00 -75.00   0.50    3.16    --  -86.25 -45.00 -60.00  166
 11  ω    -29.00  14.00   0.50    0.79    --  -48.30  19.00-180.00   86
 12  ω     68.00  93.00   0.50    3.16    --  107.75 -94.00-120.00   50
 13  ω     73.00 104.00   0.50    3.16    --  107.75 -94.00-180.00   62
 14  ω     64.00  90.00   0.50    3.16    --  107.75 -77.00 -90.00   52
 15  ω     69.00 105.00   0.50    3.16    --  107.75 -94.00 -90.00   72
 16  ω     80.00 106.00   0.50    3.16    --  107.75-125.00   0.00   52
 17  ω     70.00 100.00   0.50    3.16    --  107.75 -94.00   0.00   60
 18  ω     62.00  88.00   0.50    3.16    --  107.75 -77.00   0.00   52
 19  ω     36.00  69.00   0.50    3.16    --  107.75 -61.00 -30.00   66
 20  ω     41.00  67.00   0.50    3.16    --  107.75 -94.00   0.00   52
 21  ω     36.00  68.00   0.50    3.16    --  107.75 -61.00  30.00   64
 22  ω     62.00 106.00   0.50    3.16    --  107.75 -94.00  90.00   88
 23  ω     50.00  92.00   0.50    0.79    --   48.30-125.00 150.00   84
 24  ω     36.00 106.00   0.50    3.16    --  107.75-125.00 120.00  140
 25  ω     36.00  61.00   0.50    3.16    --  107.75 -61.00 120.00   50
 26  ω     39.00  68.00   0.50    3.16    --  107.75 -61.00 150.00   58
 27  ω     38.00  98.00   0.50    3.16    --  107.75 -77.00 150.00  120
 28  ω     97.00 168.00   0.50    3.16    --  107.75  45.00 120.00  142
 29  ω    134.00 178.00   0.50    3.16    --  107.75  77.00  30.00   88
 30  ω    140.00 178.00   0.50    3.16    --  107.75  45.00 -60.00   76
 31  ω    111.00 174.00   0.50    3.16    --  107.75  61.00-180.00  126
 32  ω    106.00 165.00   0.50    3.16    --  107.75  45.00-150.00  118
 33  ω     97.00 126.00   0.50    3.16    --  107.75  45.00 -60.00   58
 34  ω     37.00  76.00   0.50    3.16    --  107.75 -77.00-120.00   78
 35  ω     39.00  65.00   0.50    3.16    --  107.75 -94.00-120.00   52
 36  ω   -116.00 -91.00   0.50    0.79    --  -48.30-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394468000
_diffrn_orient_matrix_UB_12      -0.1407759000
_diffrn_orient_matrix_UB_13      0.0348980000
_diffrn_orient_matrix_UB_21      -0.1029250000
_diffrn_orient_matrix_UB_22      -0.0628994000
_diffrn_orient_matrix_UB_23      -0.0177695000
_diffrn_orient_matrix_UB_31      0.0209948000
_diffrn_orient_matrix_UB_32      -0.0438450000
_diffrn_orient_matrix_UB_33      -0.0867046000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2217
_reflns_number_total             2246
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.130
_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)+(0.0365P)²+2.3689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
;
_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 0.250000 0.78478(3) 0.500000 0.01349(11) Uani 1 2 d S T P . .
F002 F 0.57206(6) 0.88071(10) 0.65118(5) 0.0201(2) Uani 1 1 d . . . . .
O003 O 0.38688(8) 0.81331(11) 0.56876(7) 0.0171(2) Uani 1 1 d . . . . .
O004 O 0.68006(8) 1.06329(11) 0.57037(6) 0.0170(2) Uani 1 1 d . . . . .
N005 N 0.28119(9) 0.62699(13) 0.41361(8) 0.0165(3) Uani 1 1 d . . . . .
N006 N 0.44771(12) 0.20212(16) 0.10494(9) 0.0266(3) Uani 1 1 d . . . . .
C007 C 0.44381(11) 0.90084(15) 0.54110(9) 0.0150(3) Uani 1 1 d . . . . .
C008 C 0.53539(11) 0.93722(16) 0.57742(9) 0.0163(3) Uani 1 1 d . . . . .
C009 C 0.59518(11) 1.03020(15) 0.54061(9) 0.0151(3) Uani 1 1 d . . . . .
C00A C 0.34312(11) 0.45188(16) 0.29324(9) 0.0182(3) Uani 1 1 d . . . . .
C00B C 0.38718(11) 0.44730(17) 0.37508(10) 0.0194(3) Uani 1 1 d . . . . .
H00B H 0.438218 0.385993 0.390718 0.023 Uiso 1 1 calc R U . . .
C00C C 0.35415(11) 0.53496(16) 0.43278(9) 0.0187(3) Uani 1 1 d . . . . .
H00C H 0.383645 0.530131 0.487217 0.022 Uiso 1 1 calc R U . . .
C00D C 0.23742(11) 0.62866(17) 0.33505(10) 0.0193(3) Uani 1 1 d . . . . .
H00D H 0.186029 0.690182 0.321266 0.023 Uiso 1 1 calc R U . . .
C00E C 0.37893(12) 0.36605(16) 0.22818(10) 0.0187(3) Uani 1 1 d . . . . .
C00F C 0.47745(12) 0.33648(17) 0.22987(10) 0.0214(3) Uani 1 1 d . . . . .
H00F H 0.522615 0.370918 0.272138 0.026 Uiso 1 1 calc R U . . .
C00G C 0.50756(13) 0.25534(19) 0.16804(11) 0.0235(3) Uani 1 1 d . . . . .
H00G H 0.573752 0.236545 0.170492 0.028 Uiso 1 1 calc R U . . .
C00H C 0.26490(11) 0.54350(17) 0.27363(10) 0.0197(3) Uani 1 1 d . . . . .
H00H H 0.231962 0.547146 0.220284 0.024 Uiso 1 1 calc R U . . .
C00I C 0.31558(13) 0.31279(19) 0.16232(11) 0.0236(3) Uani 1 1 d . . . . .
H00I H 0.249133 0.330961 0.157812 0.028 Uiso 1 1 calc R U . . .
C00J C 0.35336(14) 0.23234(19) 0.10373(12) 0.0284(4) Uani 1 1 d . . . . .
H00J H 0.310016 0.196855 0.060488 0.034 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 O003 2.0916(11) 2_556 ?
Fe01 O003 2.0916(11) . ?
Fe01 O004 2.1633(11) 5_676 ?
Fe01 O004 2.1633(11) 6_575 ?
Fe01 N005 2.1528(13) 2_556 ?
Fe01 N005 2.1528(13) . ?
F002 C008 1.3581(17) . ?
O003 C007 1.2751(18) . ?
O004 C009 1.2530(18) . ?
N005 C00C 1.349(2) . ?
N005 C00D 1.346(2) . ?
N006 C00G 1.337(2) . ?
N006 C00J 1.336(2) . ?
C007 C008 1.374(2) . ?
C007 C009 1.524(2) 5_676 ?
C008 C009 1.405(2) . ?
C00A C00B 1.396(2) . ?
C00A C00E 1.481(2) . ?
C00A C00H 1.400(2) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.385(2) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00H 1.386(2) . ?
C00E C00F 1.390(2) . ?
C00E C00I 1.394(2) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.382(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.385(2) . ?
C00J H00J 0.9300 . ?

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
O003 Fe01 O003 164.94(6) 2_556 . ?
O003 Fe01 O004 76.09(4) . 5_676 ?
O003 Fe01 O004 76.09(4) 2_556 6_575 ?
O003 Fe01 O004 93.64(4) . 6_575 ?
O003 Fe01 O004 93.64(4) 2_556 5_676 ?
O003 Fe01 N005 101.48(5) 2_556 2_556 ?
O003 Fe01 N005 89.17(5) . 2_556 ?
O003 Fe01 N005 89.17(5) 2_556 . ?
O003 Fe01 N005 101.48(5) . . ?
O004 Fe01 O004 95.11(6) 6_575 5_676 ?
N005 Fe01 O004 89.16(4) 2_556 6_575 ?
N005 Fe01 O004 164.87(4) . 6_575 ?
N005 Fe01 O004 164.87(4) 2_556 5_676 ?
N005 Fe01 O004 89.16(4) . 5_676 ?
N005 Fe01 N005 90.45(7) 2_556 . ?
C007 O003 Fe01 117.08(9) . . ?
C009 O004 Fe01 115.31(9) . 5_676 ?
C00C N005 Fe01 121.19(10) . . ?
C00D N005 Fe01 120.83(10) . . ?
C00D N005 C00C 117.38(13) . . ?
C00J N006 C00G 115.79(15) . . ?
O003 C007 C008 126.41(14) . . ?
O003 C007 C009 115.60(13) . 5_676 ?
C008 C007 C009 117.99(13) . 5_676 ?
F002 C008 C007 119.93(13) . . ?
F002 C008 C009 117.42(13) . . ?
C007 C008 C009 122.64(14) . . ?
O004 C009 C007 115.89(13) . 5_676 ?
O004 C009 C008 124.79(14) . . ?
C008 C009 C007 119.32(13) . 5_676 ?
C00B C00A C00E 121.61(14) . . ?
C00B C00A C00H 117.87(14) . . ?
C00H C00A C00E 120.50(14) . . ?
C00A C00B H00B 120.3 . . ?
C00C C00B C00A 119.36(14) . . ?
C00C C00B H00B 120.3 . . ?
N005 C00C C00B 123.00(14) . . ?
N005 C00C H00C 118.5 . . ?
C00B C00C H00C 118.5 . . ?
N005 C00D H00D 118.3 . . ?
N005 C00D C00H 123.44(15) . . ?
C00H C00D H00D 118.3 . . ?
C00F C00E C00A 121.27(15) . . ?
C00F C00E C00I 117.24(15) . . ?
C00I C00E C00A 121.49(15) . . ?
C00E C00F H00F 120.4 . . ?
C00G C00F C00E 119.29(15) . . ?
C00G C00F H00F 120.4 . . ?
N006 C00G C00F 124.27(16) . . ?
N006 C00G H00G 117.9 . . ?
C00F C00G H00G 117.9 . . ?
C00A C00H H00H 120.6 . . ?
C00D C00H C00A 118.88(14) . . ?
C00D C00H H00H 120.6 . . ?
C00E C00I H00I 120.6 . . ?
C00J C00I C00E 118.80(16) . . ?
C00J C00I H00I 120.6 . . ?
N006 C00J C00I 124.60(17) . . ?
N006 C00J H00J 117.7 . . ?
C00I C00J H00J 117.7 . . ?

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 O003 C007 C008 178.45(12) . . . . ?
Fe01 O003 C007 C009 -1.88(16) . . . 5_676 ?
Fe01 O004 C009 C007 1.55(16) 5_676 . . 5_676 ?
Fe01 O004 C009 C008 -177.81(12) 5_676 . . . ?
Fe01 N005 C00C C00B -168.97(12) . . . . ?
Fe01 N005 C00D C00H 169.86(12) . . . . ?
F002 C008 C009 O004 0.9(2) . . . . ?
F002 C008 C009 C007 -178.42(12) . . . 5_676 ?
O003 C007 C008 F002 -1.9(2) . . . . ?
O003 C007 C008 C009 176.94(14) . . . . ?
N005 C00D C00H C00A -1.0(2) . . . . ?
C007 C008 C009 O004 -177.91(14) . . . . ?
C007 C008 C009 C007 2.7(2) . . . 5_676 ?
C009 C007 C008 F002 178.48(12) 5_676 . . . ?
C009 C007 C008 C009 -2.7(2) 5_676 . . . ?
C00A C00B C00C N005 -0.7(2) . . . . ?
C00A C00E C00F C00G 179.68(15) . . . . ?
C00A C00E C00I C00J -179.52(16) . . . . ?
C00B C00A C00E C00F -34.1(2) . . . . ?
C00B C00A C00E C00I 146.61(17) . . . . ?
C00B C00A C00H C00D 2.5(2) . . . . ?
C00C N005 C00D C00H -1.4(2) . . . . ?
C00D N005 C00C C00B 2.3(2) . . . . ?
C00E C00A C00B C00C 176.65(14) . . . . ?
C00E C00A C00H C00D -175.88(14) . . . . ?
C00E C00F C00G N006 0.2(3) . . . . ?
C00E C00I C00J N006 -0.6(3) . . . . ?
C00F C00E C00I C00J 1.1(3) . . . . ?
C00G N006 C00J C00I -0.1(3) . . . . ?
C00H C00A C00B C00C -1.7(2) . . . . ?
C00H C00A C00E C00F 144.22(16) . . . . ?
C00H C00A C00E C00I -35.1(2) . . . . ?
C00I C00E C00F C00G -1.0(2) . . . . ?
C00J N006 C00G C00F 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.845

####################################################################### 
# 
# 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_kcb38-44-12abs
_database_code_depnum_ccdc_archive 'CCDC 2131545'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 F2 N4 O4 Zn'
_chemical_formula_sum            'C26 H16 F2 N4 O4 Zn'
_chemical_formula_weight         551.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 C16 N2 F2 O4'
_chemical_oxdiff_usercomment     'Zn fan 4,4 bpy from MeOH H2O'
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'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.3388(4)
_cell_length_b                   9.7015(2)
_cell_length_c                   13.8237(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.072(2)
_cell_angle_gamma                90
_cell_volume                     2174.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.2430
_cell_measurement_theta_min      5.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 5 -1 0.0277
1 0 -9 0.0586
7 -5 0 0.0138
8 4 -1 0.0247
-1 1 9 0.0692
-9 -3 1 0.0148
4 -4 5 0.0458
-3 4 -6 0.0425

_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.5478 4.8686 -0.6065 0.0508 -0.1658 0.9848
0.6608 -0.2753 -8.9491 0.2831 -0.9536 -0.1024
6.5813 -4.8864 0.3152 -0.0417 0.1349 -0.9900
7.8294 4.2453 -0.6165 -0.9566 -0.2842 0.0649
-0.5597 1.2369 8.7773 -0.3746 0.9019 0.2151
-9.4024 -2.9127 0.8469 0.9407 0.2791 0.1931
3.9352 -4.4152 5.0147 -0.0504 0.6468 -0.7610
-3.3538 4.1522 -5.7274 0.0563 -0.7197 0.6920

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7724
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.590
_diffrn_reflns_theta_min         5.313
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50    0.52    --   47.57  51.00  91.00   52
  2  ω     94.00 124.00   0.50    2.00    --  107.75  51.00  91.00   60
  3  ω    137.00 171.00   0.50    2.00    --  107.75  51.00  91.00   68
  4  ω    137.00 176.00   0.50    2.00    --  107.75  30.00   0.00   78
  5  ω     97.00 130.00   0.50    2.00    --  107.75  30.00   0.00   66
  6  ω    147.00 173.00   0.50    2.00    --  107.75  45.00-150.00   52
  7  ω    103.00 144.00   0.50    2.00    --  107.75  45.00-150.00   82
  8  ω     40.00  67.00   0.50    2.00    --  107.75 -61.00 150.00   54
  9  ω     37.00  63.00   0.50    2.00    --  107.75 -61.00  90.00   52
 10  ω     40.00  69.00   0.50    2.00    --  107.75 -61.00  60.00   58
 11  ω     37.00  91.00   0.50    2.00    --  107.75 -77.00   0.00  108
 12  ω     35.00  91.00   0.50    2.00    --  107.75 -77.00 -90.00  112
 13  ω     40.00  69.00   0.50    2.00    --  107.75 -61.00-150.00   58
 14  ω    110.00 136.00   0.50    2.00    --  107.75 125.00 -60.00   52
 15  ω    145.00 170.00   0.50    2.00    --  107.75 125.00 -60.00   50
 16  ω     -7.00  27.00   0.50    0.52    --   47.57 -19.00 120.00   68
 17  ω    -19.00   7.00   0.50    0.52    --   47.57 -51.00 -54.00   52
 18  ω     15.00  42.00   0.50    0.52    --   47.57 -51.00 -54.00   54
 19  ω    -57.00  25.00   0.50    0.52    --  -47.57  51.00  91.00  164
 20  ω    -42.00 -16.00   0.50    2.00    --  -86.25  45.00  60.00   52
 21  ω    -42.00 -16.00   0.50    2.00    --  -86.25  51.00  91.00   52
 22  ω    -50.00 -17.00   0.50    2.00    --  -86.25  45.00  30.00   66
 23  ω    -50.00 -20.00   0.50    2.00    --  -86.25  45.00 -90.00   60
 24  ω    -37.00 -12.00   0.50    2.00    --  -86.25  30.00-120.00   50
 25  ω    -50.00 -15.00   0.50    2.00    --  -86.25  45.00-180.00   70
 26  ω   -156.00 -72.00   0.50    2.00    --  -86.25 -51.00 -54.00  168
 27  ω   -118.00 -35.00   0.50    0.52    --  -47.57 -51.00 -54.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741485000
_diffrn_orient_matrix_UB_12      -0.0935448000
_diffrn_orient_matrix_UB_13      -0.0342277000
_diffrn_orient_matrix_UB_21      -0.0096218000
_diffrn_orient_matrix_UB_22      -0.0336796000
_diffrn_orient_matrix_UB_23      0.1068849000
_diffrn_orient_matrix_UB_31      -0.0586109000
_diffrn_orient_matrix_UB_32      0.1238711000
_diffrn_orient_matrix_UB_33      0.0033095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2004
_reflns_number_total             2207
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.088
_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)+(0.0853P)²+1.1250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11), C9(H9), C17(H17), C15(H15), C18(H18), C16(H16)
;
_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
Zn1 Zn 0.750000 0.53655(4) 0.500000 0.02952(18) Uani 1 2 d S T P . .
F5 F 0.90013(8) 0.86852(16) 0.32252(10) 0.0452(4) Uani 1 1 d . . . . .
O7 O 0.81997(10) 0.93550(17) 0.13983(11) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.82025(9) 0.68494(17) 0.43046(11) 0.0360(4) Uani 1 1 d . . . . .
N8 N 0.66503(11) 0.38108(19) 0.53158(13) 0.0319(4) Uani 1 1 d . . . . .
C13 C 0.54547(14) 0.2050(2) 0.59274(15) 0.0338(5) Uani 1 1 d . . . . .
C14 C 0.48037(14) 0.1195(2) 0.62753(16) 0.0349(5) Uani 1 1 d . . . . .
C3 C 0.79068(13) 0.7191(2) 0.34551(15) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.79116(13) 0.8490(2) 0.19490(15) 0.0302(4) Uani 1 1 d . . . . .
C12 C 0.62684(14) 0.2012(2) 0.63602(16) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.642777 0.139712 0.686460 0.043 Uiso 1 1 calc R U . . .
C4 C 0.82656(13) 0.8118(2) 0.28648(15) 0.0334(5) Uani 1 1 d . . . . .
N19 N 0.35774(16) -0.0443(3) 0.6965(2) 0.0550(6) Uani 1 1 d . . . . .
C10 C 0.52606(14) 0.2962(2) 0.51462(16) 0.0368(5) Uani 1 1 d . . . . .
H10 H 0.473000 0.299068 0.481430 0.044 Uiso 1 1 calc R U . . .
C11 C 0.68397(14) 0.2897(2) 0.60336(17) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.738253 0.285488 0.632791 0.043 Uiso 1 1 calc R U . . .
C9 C 0.58696(14) 0.3818(2) 0.48767(16) 0.0360(5) Uani 1 1 d . . . . .
H9 H 0.573194 0.443121 0.436518 0.043 Uiso 1 1 calc R U . . .
C17 C 0.48245(16) 0.0880(3) 0.72623(18) 0.0429(5) Uani 1 1 d . . . . .
H17 H 0.524905 0.120734 0.771357 0.051 Uiso 1 1 calc R U . . .
C15 C 0.41497(17) 0.0671(3) 0.56532(19) 0.0457(6) Uani 1 1 d . . . . .
H15 H 0.410392 0.085815 0.498888 0.055 Uiso 1 1 calc R U . . .
C18 C 0.42061(18) 0.0074(3) 0.7559(2) 0.0498(6) Uani 1 1 d . . . . .
H18 H 0.422979 -0.012168 0.822038 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3567(2) -0.0129(4) 0.6026(2) 0.0573(8) Uani 1 1 d . . . . .
H16 H 0.313613 -0.047384 0.559157 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 2.1384(16) 8_565 ?
Zn1 O7 2.1384(16) 7_665 ?
Zn1 O2 2.1415(15) 2_656 ?
Zn1 O2 2.1415(15) . ?
Zn1 N8 2.1312(18) . ?
Zn1 N8 2.1312(18) 2_656 ?
F5 C4 1.360(2) . ?
O7 C6 1.262(3) . ?
O2 C3 1.258(3) . ?
N8 C11 1.338(3) . ?
N8 C9 1.343(3) . ?
C13 C14 1.475(3) . ?
C13 C12 1.390(3) . ?
C13 C10 1.402(3) . ?
C14 C17 1.395(3) . ?
C14 C15 1.383(4) . ?
C3 C6 1.534(3) 7_665 ?
C3 C4 1.391(3) . ?
C6 C4 1.374(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(3) . ?
N19 C18 1.331(4) . ?
N19 C16 1.332(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?

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
O7 Zn1 O7 165.43(9) 8_565 7_665 ?
O7 Zn1 O2 93.67(6) 7_665 2_656 ?
O7 Zn1 O2 76.43(6) 8_565 2_656 ?
O7 Zn1 O2 93.67(6) 8_565 . ?
O7 Zn1 O2 76.43(6) 7_665 . ?
O2 Zn1 O2 95.52(9) . 2_656 ?
N8 Zn1 O7 89.18(6) 2_656 8_565 ?
N8 Zn1 O7 101.18(7) 2_656 7_665 ?
N8 Zn1 O7 89.18(6) . 7_665 ?
N8 Zn1 O7 101.18(7) . 8_565 ?
N8 Zn1 O2 165.10(6) 2_656 2_656 ?
N8 Zn1 O2 165.11(6) . . ?
N8 Zn1 O2 89.15(7) 2_656 . ?
N8 Zn1 O2 89.15(7) . 2_656 ?
N8 Zn1 N8 89.90(10) 2_656 . ?
C6 O7 Zn1 115.59(13) . 7_665 ?
C3 O2 Zn1 115.51(13) . . ?
C11 N8 Zn1 121.58(15) . . ?
C11 N8 C9 117.31(19) . . ?
C9 N8 Zn1 120.65(15) . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 C10 117.5(2) . . ?
C10 C13 C14 120.1(2) . . ?
C17 C14 C13 120.7(2) . . ?
C15 C14 C13 122.5(2) . . ?
C15 C14 C17 116.8(2) . . ?
O2 C3 C6 116.34(18) . 7_665 ?
O2 C3 C4 125.2(2) . . ?
C4 C3 C6 118.44(19) . 7_665 ?
O7 C6 C3 116.10(18) . 7_665 ?
O7 C6 C4 125.77(19) . . ?
C4 C6 C3 118.14(18) . 7_665 ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
F5 C4 C3 117.65(19) . . ?
F5 C4 C6 118.95(19) . . ?
C6 C4 C3 123.4(2) . . ?
C18 N19 C16 115.5(2) . . ?
C13 C10 H10 120.5 . . ?
C9 C10 C13 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
N8 C11 C12 123.3(2) . . ?
N8 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
N8 C9 C10 123.4(2) . . ?
N8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C14 C17 H17 120.5 . . ?
C18 C17 C14 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
N19 C18 C17 124.6(2) . . ?
N19 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N19 C16 C15 124.6(3) . . ?
N19 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?

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
Zn1 O7 C6 C3 -1.9(2) 7_665 . . 7_665 ?
Zn1 O7 C6 C4 178.20(18) 7_665 . . . ?
Zn1 O2 C3 C6 0.6(2) . . . 7_665 ?
Zn1 O2 C3 C4 -178.90(18) . . . . ?
Zn1 N8 C11 C12 169.78(17) . . . . ?
Zn1 N8 C9 C10 -170.64(18) . . . . ?
O7 C6 C4 F5 -1.7(4) . . . . ?
O7 C6 C4 C3 177.7(2) . . . . ?
O2 C3 C4 F5 1.1(3) . . . . ?
O2 C3 C4 C6 -178.3(2) . . . . ?
C13 C14 C17 C18 -179.8(2) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
C13 C12 C11 N8 0.4(4) . . . . ?
C13 C10 C9 N8 1.1(4) . . . . ?
C14 C13 C12 C11 -176.4(2) . . . . ?
C14 C13 C10 C9 175.7(2) . . . . ?
C14 C17 C18 N19 0.3(5) . . . . ?
C14 C15 C16 N19 0.5(5) . . . . ?
C3 C6 C4 F5 178.38(18) 7_665 . . . ?
C3 C6 C4 C3 -2.2(4) 7_665 . . . ?
C6 C3 C4 F5 -178.37(18) 7_665 . . . ?
C6 C3 C4 C6 2.2(4) 7_665 . . . ?
C12 C13 C14 C17 33.4(3) . . . . ?
C12 C13 C14 C15 -146.7(3) . . . . ?
C12 C13 C10 C9 -3.1(3) . . . . ?
C10 C13 C14 C17 -145.4(2) . . . . ?
C10 C13 C14 C15 34.6(3) . . . . ?
C10 C13 C12 C11 2.4(3) . . . . ?
C11 N8 C9 C10 1.6(3) . . . . ?
C9 N8 C11 C12 -2.4(3) . . . . ?
C17 C14 C15 C16 -0.6(4) . . . . ?
C15 C14 C17 C18 0.2(4) . . . . ?
C18 N19 C16 C15 0.0(5) . . . . ?
C16 N19 C18 C17 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.741

####################################################################### 
# 
# 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_300kcb32-151-7b
_database_code_depnum_ccdc_archive 'CCDC 2131546'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_sum            'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_weight         819.35
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.662(3)
_cell_length_b                   13.378(3)
_cell_length_c                   12.892(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.05(3)
_cell_angle_gamma                90
_cell_volume                     1909.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.731
_cell_measurement_theta_min      1.522
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                3533
_reflns_number_total             4054
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.086
_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     228
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.049
_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)+(0.1261P)²+0.6994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C15(H15), C19(H19), C11(H11), C14(H14), C13(H13),
 C20(H20), C18(H18), C12(H12), C25(H25), C26(H26), C27(H27), C23(H23), C24(H24)
2.b Fitted hexagon refined as free rotating group:
 C25(C26,C27,C22,C23,C24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.82830(4) 0.250000 0.0444(2) Uani 1 2 d S T P . .
Cl5 Cl 0.73827(8) 0.89201(7) 0.68932(7) 0.0725(3) Uani 1 1 d . . . . .
P9 P 0.27737(8) 0.69378(7) 0.25781(7) 0.0571(3) Uani 1 1 d . . . . .
O7 O 0.60201(18) 1.05967(15) 0.72755(16) 0.0511(5) Uani 1 1 d . . . . .
O2 O 0.59256(19) 0.85117(14) 0.42909(17) 0.0502(5) Uani 1 1 d . . . . .
O8 O 0.38517(19) 0.72000(16) 0.2434(2) 0.0588(5) Uani 1 1 d . . . . .
C6 C 0.5592(2) 1.02729(19) 0.6225(2) 0.0436(5) Uani 1 1 d . . . . .
C3 C 0.5545(2) 0.92064(19) 0.4686(2) 0.0434(5) Uani 1 1 d . . . . .
C4 C 0.6081(2) 0.9506(2) 0.5865(2) 0.0471(6) Uani 1 1 d . . . . .
C16 C 0.2580(3) 0.7730(3) 0.3606(3) 0.0658(8) Uani 1 1 d . . . . .
C10 C 0.1424(3) 0.7009(3) 0.1163(3) 0.0622(7) Uani 1 1 d . . . . .
C17 C 0.1631(4) 0.8382(3) 0.3236(4) 0.0830(11) Uani 1 1 d . . . . .
H17 H 0.104033 0.840370 0.244230 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3461(4) 0.7713(4) 0.4791(4) 0.0862(12) Uani 1 1 d . . . . .
H21 H 0.412269 0.728932 0.504282 0.103 Uiso 1 1 calc R U . . .
C15 C 0.1369(4) 0.7725(4) 0.0365(4) 0.0873(12) Uani 1 1 d . . . . .
H15 H 0.200878 0.816631 0.057551 0.105 Uiso 1 1 calc R U . . .
C19 C 0.2388(6) 0.8986(4) 0.5206(5) 0.0999(16) Uani 1 1 d . . . . .
H19 H 0.232389 0.940752 0.574624 0.120 Uiso 1 1 calc R U . . .
C11 C 0.0451(4) 0.6372(4) 0.0845(4) 0.0899(12) Uani 1 1 d . . . . .
H11 H 0.046304 0.589594 0.137692 0.108 Uiso 1 1 calc R U . . .
C14 C 0.0377(5) 0.7783(5) -0.0727(4) 0.1084(17) Uani 1 1 d . . . . .
H14 H 0.034256 0.826894 -0.125851 0.130 Uiso 1 1 calc R U . . .
C13 C -0.0572(5) 0.7136(4) -0.1055(5) 0.1076(16) Uani 1 1 d . . . . .
H13 H -0.123391 0.717041 -0.181365 0.129 Uiso 1 1 calc R U . . .
C20 C 0.3353(6) 0.8322(4) 0.5590(4) 0.1027(17) Uani 1 1 d . . . . .
H20 H 0.392618 0.829149 0.638964 0.123 Uiso 1 1 calc R U . . .
C18 C 0.1557(5) 0.9015(4) 0.4062(5) 0.1001(15) Uani 1 1 d . . . . .
H18 H 0.091763 0.946360 0.380952 0.120 Uiso 1 1 calc R U . . .
C12 C -0.0544(4) 0.6456(4) -0.0283(5) 0.1061(17) Uani 1 1 d . . . . .
H12 H -0.120133 0.603258 -0.050295 0.127 Uiso 1 1 calc R U . . .
C25 C 0.3240(4) 0.37534(19) 0.4015(4) 0.127(2) Uani 1 1 d G . . . .
H25 H 0.335076 0.310636 0.431348 0.152 Uiso 1 1 calc R U . . .
C26 C 0.3766(4) 0.4045(2) 0.3334(4) 0.150(3) Uani 1 1 d G . . . .
H26 H 0.422845 0.359249 0.317769 0.180 Uiso 1 1 calc R U . . .
C27 C 0.3600(3) 0.5012(2) 0.2888(3) 0.1050(16) Uani 1 1 d G . . . .
H27 H 0.395153 0.520663 0.243222 0.126 Uiso 1 1 calc R U . . .
C22 C 0.2908(3) 0.56876(17) 0.3121(3) 0.0703(9) Uani 1 1 d G . . . .
C23 C 0.2382(3) 0.5396(2) 0.3802(3) 0.1123(18) Uani 1 1 d G . . . .
H23 H 0.191921 0.584856 0.395834 0.135 Uiso 1 1 calc R U . . .
C24 C 0.2548(4) 0.4429(3) 0.4249(3) 0.134(2) Uani 1 1 d G . . . .
H24 H 0.219612 0.423441 0.470381 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O7 2.088(2) 4_575 ?
Fe1 O7 2.088(2) 3_676 ?
Fe1 O2 2.042(2) . ?
Fe1 O2 2.042(2) 2_655 ?
Fe1 O8 2.025(2) 2_655 ?
Fe1 O8 2.025(2) . ?
Cl5 C4 1.723(3) . ?
P9 O8 1.505(2) . ?
P9 C16 1.804(4) . ?
P9 C10 1.798(4) . ?
P9 C22 1.789(2) . ?
O7 C6 1.266(3) . ?
O2 C3 1.263(3) . ?
C6 C3 1.514(3) 3_676 ?
C6 C4 1.389(4) . ?
C3 C4 1.389(4) . ?
C16 C17 1.370(6) . ?
C16 C21 1.386(5) . ?
C10 C15 1.382(5) . ?
C10 C11 1.387(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.371(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(8) . ?
C19 C18 1.333(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.336(8) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?

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
O7 Fe1 O7 88.28(12) 4_575 3_676 ?
O2 Fe1 O7 89.72(8) 2_655 3_676 ?
O2 Fe1 O7 89.72(8) . 4_575 ?
O2 Fe1 O7 77.87(8) . 3_676 ?
O2 Fe1 O7 77.87(8) 2_655 4_575 ?
O2 Fe1 O2 162.77(11) . 2_655 ?
O8 Fe1 O7 92.26(9) . 3_676 ?
O8 Fe1 O7 92.26(9) 2_655 4_575 ?
O8 Fe1 O7 170.93(8) . 4_575 ?
O8 Fe1 O7 170.93(8) 2_655 3_676 ?
O8 Fe1 O2 93.08(9) 2_655 . ?
O8 Fe1 O2 93.08(9) . 2_655 ?
O8 Fe1 O2 99.25(9) . . ?
O8 Fe1 O2 99.24(9) 2_655 2_655 ?
O8 Fe1 O8 88.64(13) 2_655 . ?
O8 P9 C16 114.09(15) . . ?
O8 P9 C10 109.57(15) . . ?
O8 P9 C22 110.28(13) . . ?
C10 P9 C16 108.24(17) . . ?
C22 P9 C16 106.41(15) . . ?
C22 P9 C10 108.05(16) . . ?
C6 O7 Fe1 114.91(17) . 3_676 ?
C3 O2 Fe1 116.38(16) . . ?
P9 O8 Fe1 146.84(15) . . ?
O7 C6 C3 115.1(2) . 3_676 ?
O7 C6 C4 125.5(2) . . ?
C4 C6 C3 119.3(2) . 3_676 ?
O2 C3 C6 115.5(2) . 3_676 ?
O2 C3 C4 125.1(2) . . ?
C4 C3 C6 119.4(2) . 3_676 ?
C6 C4 Cl5 119.6(2) . . ?
C3 C4 Cl5 119.2(2) . . ?
C3 C4 C6 121.3(2) . . ?
C17 C16 P9 121.8(3) . . ?
C17 C16 C21 119.6(4) . . ?
C21 C16 P9 118.5(3) . . ?
C15 C10 P9 118.1(3) . . ?
C15 C10 C11 119.4(4) . . ?
C11 C10 P9 122.5(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(5) . . ?
C13 C14 H14 119.5 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C22 P9 118.24(17) . . ?
C23 C22 P9 121.71(17) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O7 C6 C3 3.0(3) 3_676 . . 3_676 ?
Fe1 O7 C6 C4 -177.4(2) 3_676 . . . ?
Fe1 O2 C3 C6 3.5(3) . . . 3_676 ?
Fe1 O2 C3 C4 -177.0(2) . . . . ?
P9 C16 C17 C18 -176.8(3) . . . . ?
P9 C16 C21 C20 178.6(3) . . . . ?
P9 C10 C15 C14 178.1(4) . . . . ?
P9 C10 C11 C12 -177.9(4) . . . . ?
P9 C22 C23 C24 -177.4(3) . . . . ?
O7 C6 C4 Cl5 -0.2(4) . . . . ?
O7 C6 C4 C3 -179.7(3) . . . . ?
O2 C3 C4 Cl5 1.2(4) . . . . ?
O2 C3 C4 C6 -179.3(3) . . . . ?
O8 P9 C16 C17 111.8(3) . . . . ?
O8 P9 C16 C21 -64.4(3) . . . . ?
O8 P9 C10 C15 -33.9(4) . . . . ?
O8 P9 C10 C11 145.6(4) . . . . ?
O8 P9 C22 C27 -25.8(2) . . . . ?
O8 P9 C22 C23 151.6(2) . . . . ?
C6 C3 C4 Cl5 -179.3(2) 3_676 . . . ?
C6 C3 C4 C6 0.3(4) 3_676 . . . ?
C3 C6 C4 Cl5 179.3(2) 3_676 . . . ?
C3 C6 C4 C3 -0.3(4) 3_676 . . . ?
C16 P9 O8 Fe1 -27.8(3) . . . . ?
C16 P9 C10 C15 91.1(3) . . . . ?
C16 P9 C10 C11 -89.4(4) . . . . ?
C16 P9 C22 C27 -150.1(2) . . . . ?
C16 P9 C22 C23 27.3(3) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C16 C21 C20 C19 -2.6(7) . . . . ?
C10 P9 O8 Fe1 93.7(3) . . . . ?
C10 P9 C16 C17 -10.4(4) . . . . ?
C10 P9 C16 C21 173.4(3) . . . . ?
C10 P9 C22 C27 93.9(2) . . . . ?
C10 P9 C22 C23 -88.7(2) . . . . ?
C10 C15 C14 C13 -0.4(9) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C17 C16 C21 C20 2.3(6) . . . . ?
C21 C16 C17 C18 -0.6(6) . . . . ?
C15 C10 C11 C12 1.6(7) . . . . ?
C15 C14 C13 C12 2.0(10) . . . . ?
C11 C10 C15 C14 -1.4(7) . . . . ?
C14 C13 C12 C11 -1.9(10) . . . . ?
C20 C19 C18 C17 0.5(8) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C27 C22 P9 177.5(2) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 P9 O8 Fe1 -147.5(3) . . . . ?
C22 P9 C16 C17 -126.4(3) . . . . ?
C22 P9 C16 C21 57.5(3) . . . . ?
C22 P9 C10 C15 -154.0(3) . . . . ?
C22 P9 C10 C11 25.4(4) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?

_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_kcb32-151-7bx
_database_code_depnum_ccdc_archive 'CCDC 2131547'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_sum            'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_weight         819.35
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.463(3)
_cell_length_b                   13.273(3)
_cell_length_c                   12.782(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.94(3)
_cell_angle_gamma                90
_cell_volume                     1850.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.169
_cell_measurement_theta_min      1.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.169
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                4781
_reflns_number_total             5500
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.070
_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)+(0.1211P)²+1.6299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_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 0.500000 0.17203(3) 0.750000 0.02466(14) Uani 1 2 d S T P . .
Cl02 Cl 0.25858(6) 0.10886(5) 0.30910(5) 0.03673(18) Uani 1 1 d . . . . .
P003 P 0.72460(6) 0.30634(5) 0.74212(6) 0.03147(17) Uani 1 1 d . . . . .
O004 O 0.39596(16) -0.06215(12) 0.27067(14) 0.0268(3) Uani 1 1 d . . . . .
O005 O 0.40675(16) 0.15164(12) 0.57168(14) 0.0270(3) Uani 1 1 d . . . . .
O006 O 0.61464(17) 0.28158(13) 0.75733(16) 0.0307(4) Uani 1 1 d . . . . .
C007 C 0.4402(2) -0.02865(16) 0.37733(19) 0.0242(4) Uani 1 1 d . . . . .
C008 C 0.4455(2) 0.08000(16) 0.53156(19) 0.0243(4) Uani 1 1 d . . . . .
C009 C 0.3905(2) 0.04942(17) 0.41300(19) 0.0268(4) Uani 1 1 d . . . . .
C00A C 0.8611(3) 0.2991(2) 0.8849(2) 0.0346(5) Uani 1 1 d . . . . .
C00B C 0.7430(3) 0.2253(2) 0.6392(3) 0.0378(6) Uani 1 1 d . . . . .
C00C C 0.8395(3) 0.1583(2) 0.6783(3) 0.0436(6) Uani 1 1 d . . . . .
H00C H 0.898486 0.156211 0.758591 0.052 Uiso 1 1 calc R U . . .
C00D C 0.6548(3) 0.2280(3) 0.5189(3) 0.0470(7) Uani 1 1 d . . . . .
H00D H 0.588910 0.272254 0.492974 0.056 Uiso 1 1 calc R U . . .
C00E C 0.8654(3) 0.2269(3) 0.9661(3) 0.0450(6) Uani 1 1 d . . . . .
H00E H 0.800204 0.182572 0.944540 0.054 Uiso 1 1 calc R U . . .
C00F C 0.7629(4) 0.0967(3) 0.4781(3) 0.0500(8) Uani 1 1 d . . . . .
H00F H 0.769614 0.053813 0.424004 0.060 Uiso 1 1 calc R U . . .
C00G C 0.6649(4) 0.1652(3) 0.4383(3) 0.0529(8) Uani 1 1 d . . . . .
H00G H 0.606884 0.168108 0.357712 0.063 Uiso 1 1 calc R U . . .
C00H C 0.7090(3) 0.4322(2) 0.6848(2) 0.0392(6) Uani 1 1 d . . . . .
C00I C 0.9664(3) 0.2212(3) 1.0784(3) 0.0552(8) Uani 1 1 d . . . . .
H00I H 0.970547 0.171966 1.132017 0.066 Uiso 1 1 calc R U . . .
C00J C 0.6418(4) 0.5002(3) 0.7111(3) 0.0536(8) Uani 1 1 d . . . . .
H00J H 0.606727 0.481575 0.758005 0.064 Uiso 1 1 calc R U . . .
C00K C 0.8481(4) 0.0936(3) 0.5962(3) 0.0508(8) Uani 1 1 d . . . . .
H00K H 0.912546 0.047902 0.622551 0.061 Uiso 1 1 calc R U . . .
C00L C 0.9595(3) 0.3654(3) 0.9171(3) 0.0473(7) Uani 1 1 d . . . . .
H00L H 0.957850 0.412889 0.862845 0.057 Uiso 1 1 calc R U . . .
C00M C 1.0619(4) 0.2893(3) 1.1111(3) 0.0571(9) Uani 1 1 d . . . . .
H00M H 1.128211 0.287244 1.188105 0.068 Uiso 1 1 calc R U . . .
C00N C 1.0600(3) 0.3593(3) 1.0317(4) 0.0561(9) Uani 1 1 d . . . . .
H00N H 1.125869 0.403005 1.054230 0.067 Uiso 1 1 calc R U . . .
C00O C 0.6759(4) 0.6248(3) 0.5909(4) 0.0640(11) Uani 1 1 d . . . . .
H00O H 0.660496 0.688318 0.555970 0.077 Uiso 1 1 calc R U . . .
C00P C 0.7470(5) 0.5569(3) 0.5686(4) 0.0660(11) Uani 1 1 d . . . . .
H00P H 0.783587 0.575643 0.523150 0.079 Uiso 1 1 calc R U . . .
C00Q C 0.6275(5) 0.5986(3) 0.6651(4) 0.0704(12) Uani 1 1 d . . . . .
H00Q H 0.585492 0.646484 0.684471 0.084 Uiso 1 1 calc R U . . .
C00R C 0.7623(4) 0.4607(3) 0.6153(4) 0.0595(9) Uani 1 1 d . . . . .
H00R H 0.808880 0.414239 0.600003 0.071 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 O004 2.0518(17) 4_556 ?
Fe01 O004 2.0518(17) 3_656 ?
Fe01 O005 2.0138(18) . ?
Fe01 O005 2.0138(18) 2_656 ?
Fe01 O006 2.0086(18) 2_656 ?
Fe01 O006 2.0087(18) . ?
Cl02 C009 1.725(2) . ?
P003 O006 1.5105(18) . ?
P003 C00A 1.797(3) . ?
P003 C00B 1.798(3) . ?
P003 C00H 1.796(3) . ?
O004 C007 1.278(3) . ?
O005 C008 1.281(3) . ?
C007 C008 1.498(3) 3_656 ?
C007 C009 1.392(3) . ?
C008 C009 1.388(3) . ?
C00A C00E 1.395(4) . ?
C00A C00L 1.399(4) . ?
C00B C00C 1.380(5) . ?
C00B C00D 1.393(4) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.399(4) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.378(5) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.379(5) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.406(6) . ?
C00F C00K 1.363(5) . ?
C00G H00G 0.9300 . ?
C00H C00J 1.380(5) . ?
C00H C00R 1.395(5) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.388(6) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.407(5) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.395(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.368(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.386(7) . ?
C00O C00Q 1.393(7) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.382(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?

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
O004 Fe01 O004 89.40(10) 4_556 3_656 ?
O005 Fe01 O004 89.75(7) 2_656 3_656 ?
O005 Fe01 O004 89.75(7) . 4_556 ?
O005 Fe01 O004 79.24(7) . 3_656 ?
O005 Fe01 O004 79.24(7) 2_656 4_556 ?
O005 Fe01 O005 164.55(10) . 2_656 ?
O006 Fe01 O004 92.35(7) . 3_656 ?
O006 Fe01 O004 92.35(7) 2_656 4_556 ?
O006 Fe01 O004 171.16(7) . 4_556 ?
O006 Fe01 O004 171.16(7) 2_656 3_656 ?
O006 Fe01 O005 92.10(7) 2_656 . ?
O006 Fe01 O005 92.10(7) . 2_656 ?
O006 Fe01 O005 99.09(8) . . ?
O006 Fe01 O005 99.09(7) 2_656 2_656 ?
O006 Fe01 O006 87.25(11) 2_656 . ?
O006 P003 C00A 109.26(12) . . ?
O006 P003 C00B 114.15(12) . . ?
O006 P003 C00H 109.21(13) . . ?
C00A P003 C00B 108.52(13) . . ?
C00H P003 C00A 109.01(13) . . ?
C00H P003 C00B 106.56(14) . . ?
C007 O004 Fe01 114.30(14) . 3_656 ?
C008 O005 Fe01 115.48(14) . . ?
P003 O006 Fe01 145.15(12) . . ?
O004 C007 C008 115.34(19) . 3_656 ?
O004 C007 C009 125.3(2) . . ?
C009 C007 C008 119.36(19) . 3_656 ?
O005 C008 C007 115.31(18) . 3_656 ?
O005 C008 C009 124.9(2) . . ?
C009 C008 C007 119.79(19) . 3_656 ?
C007 C009 Cl02 119.83(17) . . ?
C008 C009 Cl02 119.32(17) . . ?
C008 C009 C007 120.8(2) . . ?
C00E C00A P003 117.9(2) . . ?
C00E C00A C00L 120.0(3) . . ?
C00L C00A P003 122.0(2) . . ?
C00C C00B P003 121.2(2) . . ?
C00C C00B C00D 120.0(3) . . ?
C00D C00B P003 118.7(3) . . ?
C00B C00C H00C 120.2 . . ?
C00B C00C C00K 119.6(3) . . ?
C00K C00C H00C 120.2 . . ?
C00B C00D H00D 120.0 . . ?
C00G C00D C00B 120.1(4) . . ?
C00G C00D H00D 120.0 . . ?
C00A C00E H00E 120.0 . . ?
C00I C00E C00A 119.9(3) . . ?
C00I C00E H00E 120.0 . . ?
C00G C00F H00F 120.2 . . ?
C00K C00F H00F 120.2 . . ?
C00K C00F C00G 119.7(3) . . ?
C00D C00G C00F 119.9(3) . . ?
C00D C00G H00G 120.0 . . ?
C00F C00G H00G 120.0 . . ?
C00J C00H P003 117.9(2) . . ?
C00J C00H C00R 120.7(3) . . ?
C00R C00H P003 121.4(3) . . ?
C00E C00I H00I 120.1 . . ?
C00E C00I C00M 119.7(3) . . ?
C00M C00I H00I 120.1 . . ?
C00H C00J H00J 120.8 . . ?
C00H C00J C00Q 118.3(4) . . ?
C00Q C00J H00J 120.8 . . ?
C00C C00K H00K 119.6 . . ?
C00F C00K C00C 120.7(4) . . ?
C00F C00K H00K 119.6 . . ?
C00A C00L H00L 120.5 . . ?
C00N C00L C00A 119.1(3) . . ?
C00N C00L H00L 120.5 . . ?
C00I C00M H00M 119.5 . . ?
C00N C00M C00I 121.0(3) . . ?
C00N C00M H00M 119.5 . . ?
C00L C00N H00N 119.9 . . ?
C00M C00N C00L 120.2(3) . . ?
C00M C00N H00N 119.9 . . ?
C00P C00O H00O 119.7 . . ?
C00P C00O C00Q 120.6(3) . . ?
C00Q C00O H00O 119.7 . . ?
C00O C00P H00P 120.6 . . ?
C00R C00P C00O 118.7(4) . . ?
C00R C00P H00P 120.6 . . ?
C00J C00Q H00Q 119.8 . . ?
C00O C00Q C00J 120.5(4) . . ?
C00O C00Q H00Q 119.8 . . ?
C00H C00R H00R 119.5 . . ?
C00P C00R C00H 121.1(4) . . ?
C00P C00R H00R 119.5 . . ?

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 O004 C007 C008 -3.8(2) 3_656 . . 3_656 ?
Fe01 O004 C007 C009 176.39(18) 3_656 . . . ?
Fe01 O005 C008 C007 -4.7(2) . . . 3_656 ?
Fe01 O005 C008 C009 176.12(18) . . . . ?
P003 C00A C00E C00I -177.5(3) . . . . ?
P003 C00A C00L C00N 176.5(3) . . . . ?
P003 C00B C00C C00K 177.4(2) . . . . ?
P003 C00B C00D C00G -178.5(2) . . . . ?
P003 C00H C00J C00Q -179.1(3) . . . . ?
P003 C00H C00R C00P 178.1(3) . . . . ?
O004 C007 C009 Cl02 0.0(3) . . . . ?
O004 C007 C009 C008 179.7(2) . . . . ?
O005 C008 C009 Cl02 -1.1(3) . . . . ?
O005 C008 C009 C007 179.2(2) . . . . ?
O006 P003 C00A C00E 34.2(3) . . . . ?
O006 P003 C00A C00L -143.6(3) . . . . ?
O006 P003 C00B C00C -111.6(2) . . . . ?
O006 P003 C00B C00D 65.7(3) . . . . ?
O006 P003 C00H C00J 27.7(3) . . . . ?
O006 P003 C00H C00R -151.9(3) . . . . ?
C007 C008 C009 Cl02 179.73(17) 3_656 . . . ?
C007 C008 C009 C007 0.1(4) 3_656 . . . ?
C008 C007 C009 Cl02 -179.73(17) 3_656 . . . ?
C008 C007 C009 C008 -0.1(4) 3_656 . . . ?
C00A P003 O006 Fe01 -94.3(2) . . . . ?
C00A P003 C00B C00C 10.5(3) . . . . ?
C00A P003 C00B C00D -172.2(2) . . . . ?
C00A P003 C00H C00J -91.6(3) . . . . ?
C00A P003 C00H C00R 88.8(3) . . . . ?
C00A C00E C00I C00M 1.7(6) . . . . ?
C00A C00L C00N C00M 0.1(6) . . . . ?
C00B P003 O006 Fe01 27.4(2) . . . . ?
C00B P003 C00A C00E -90.8(3) . . . . ?
C00B P003 C00A C00L 91.4(3) . . . . ?
C00B P003 C00H C00J 151.5(3) . . . . ?
C00B P003 C00H C00R -28.1(3) . . . . ?
C00B C00C C00K C00F 0.7(5) . . . . ?
C00B C00D C00G C00F 1.4(5) . . . . ?
C00C C00B C00D C00G -1.3(5) . . . . ?
C00D C00B C00C C00K 0.2(5) . . . . ?
C00E C00A C00L C00N -1.3(5) . . . . ?
C00E C00I C00M C00N -2.9(6) . . . . ?
C00G C00F C00K C00C -0.5(5) . . . . ?
C00H P003 O006 Fe01 146.5(2) . . . . ?
C00H P003 C00A C00E 153.5(2) . . . . ?
C00H P003 C00A C00L -24.3(3) . . . . ?
C00H P003 C00B C00C 127.8(3) . . . . ?
C00H P003 C00B C00D -55.0(3) . . . . ?
C00H C00J C00Q C00O 2.7(6) . . . . ?
C00I C00M C00N C00L 2.0(7) . . . . ?
C00J C00H C00R C00P -1.5(6) . . . . ?
C00K C00F C00G C00D -0.6(5) . . . . ?
C00L C00A C00E C00I 0.4(5) . . . . ?
C00O C00P C00R C00H -0.8(7) . . . . ?
C00P C00O C00Q C00J -5.1(7) . . . . ?
C00Q C00O C00P C00R 4.1(7) . . . . ?
C00R C00H C00J C00Q 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

