# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_trialr2_b
_database_code_depnum_ccdc_archive 'CCDC 2045349'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta and Daniel Strand'
;Department of Chemistry Lund University
Sweden
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H28 Fe N10 O4), 2(F6 P), 4(C H4 O), 2(C0.5 O0.25)'
_chemical_formula_sum            'C61 H72 F12 Fe2 N20 O12.50 P2'
_chemical_formula_weight         1687.02
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.2815(10)
_cell_length_b                   16.2362(12)
_cell_length_c                   15.2815(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3791.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.5520
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72827
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3349
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         3.662
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2706
_reflns_number_total             3349
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.136
_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)+(0.1112P)²+0.7547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1950
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.573(5)
 0.427(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O(0.125) C18(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C15(H15)
6.b Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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
C1 C 0.500000 -0.0885(8) 0.750000 0.084(4) Uani 1 2 d S TU P . .
C2 C 0.500000 0.0039(5) 0.750000 0.047(2) Uani 1 2 d S TU P . .
C3 C 0.4880(8) 0.0464(4) 0.6706(6) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.480777 0.018515 0.617928 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4874(7) 0.1306(4) 0.6743(5) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.4659(8) 0.1711(7) 0.5146(7) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.460116 0.120820 0.485971 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4636(9) 0.2468(6) 0.4791(8) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.457801 0.258809 0.419881 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4723(8) 0.3947(6) 0.5304(8) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.429026 0.408194 0.487175 0.105 Uiso 1 1 calc R U . . .
H7B H 0.529086 0.410907 0.509617 0.105 Uiso 1 1 calc R U . . .
H7C H 0.459477 0.423320 0.583811 0.105 Uiso 1 1 calc R U . . .
C8 C 0.4824(6) 0.2690(5) 0.6251(6) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.6225(6) 0.3124(5) 0.7324(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.7113(8) 0.1862(6) 0.7104(8) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.686585 0.158948 0.760313 0.097 Uiso 1 1 calc R U . . .
H10B H 0.772582 0.173542 0.706572 0.097 Uiso 1 1 calc R U . . .
H10C H 0.682299 0.167773 0.658246 0.097 Uiso 1 1 calc R U . . .
C11 C 0.7677(7) 0.3329(7) 0.7126(8) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.826634 0.321655 0.703538 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7312(7) 0.4073(6) 0.7213(9) 0.068(4) Uani 1 1 d . . . . .
H12 H 0.760129 0.457679 0.719730 0.081 Uiso 1 1 calc R U . . .
N13 N 0.6439(5) 0.3957(4) 0.7329(6) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.5738(5) 0.4509(4) 0.7421(8) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.5778(5) 0.5353(4) 0.7425(9) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.631103 0.562562 0.737930 0.062 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.5787(5) 0.750000 0.047(2) Uani 1 2 d S T P . .
C17 C 0.500000 0.6719(6) 0.750000 0.063(3) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.29049(6) 0.750000 0.0368(5) Uani 1 2 d S T P . .
N2 N 0.4791(6) 0.1849(4) 0.6055(4) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.4715(6) 0.3044(5) 0.5466(6) 0.058(2) Uani 1 1 d . . . . .
N4 N 0.500000 0.4084(4) 0.750000 0.0344(16) Uani 1 2 d S T P . .
N5 N 0.7000(5) 0.2754(5) 0.7196(6) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.4737(9) -0.1244(4) 0.6812(7) 0.120(4) Uani 1 1 d . U . . .
H1 H 0.471952 -0.174253 0.689672 0.180 Uiso 1 1 calc R U . . .
O2 O 0.5676(7) 0.7081(4) 0.7326(9) 0.110(4) Uani 1 1 d . U . . .
H2 H 0.599821 0.677679 0.704430 0.165 Uiso 1 1 calc R U . . .
P1 P 0.7099(5) 1.000000 0.500000 0.105(2) Uani 1 2 d S T P . .
F1 F 0.686(3) 0.987(2) 0.6023(17) 0.395(18) Uani 1 1 d . . . . .
F2 F 0.7799(13) 0.9492(16) 0.480(3) 0.42(2) Uani 1 1 d . . . . .
F3 F 0.6453(13) 0.9358(10) 0.4778(19) 0.249(9) Uani 1 1 d . . . . .
N1 N 0.500000 0.1737(5) 0.750000 0.0369(17) Uani 1 2 d S TU P . .
O3 O 0.6710(12) 0.6686(11) 0.5854(14) 0.174(6) Uani 1 1 d . . . . .
H3A H 0.618309 0.665320 0.575711 0.261 Uiso 1 1 calc R U . . .
C13 C 0.7055(16) 0.7353(13) 0.5402(19) 0.160(9) Uani 1 1 d . . . . .
H13A H 0.713604 0.720608 0.479922 0.240 Uiso 1 1 calc R U . . .
H13B H 0.760803 0.750290 0.565372 0.240 Uiso 1 1 calc R U . . .
H13C H 0.665911 0.781058 0.544141 0.240 Uiso 1 1 calc R U . . .
O O 0.770(5) 0.500000 0.500000 0.102(18) Uani 0.25 2 d S T P . .
C18 C 0.797(4) 0.551(3) 0.581(4) 0.079(14) Uani 0.25 1 d . . P . .


_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
C1 C2 1.501(15) . ?
C1 O1 1.267(11) . ?
C1 O1 1.267(11) 3_656 ?
C2 C3 1.408(10) 3_656 ?
C2 C3 1.408(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(10) . ?
C4 N2 1.378(10) . ?
C4 N1 1.365(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.344(15) . ?
C5 N2 1.422(13) . ?
C6 H6 0.9300 . ?
C6 N3 1.397(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N3 1.488(11) . ?
C8 Fe1 1.959(9) . ?
C8 N2 1.399(10) . ?
C8 N3 1.340(12) . ?
C9 N13 1.392(10) . ?
C9 Fe1 1.924(9) . ?
C9 N5 1.342(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N5 1.465(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(14) . ?
C11 N5 1.397(13) . ?
C12 H12 0.9300 . ?
C12 N13 1.358(13) . ?
N13 C14 1.404(10) . ?
C14 C15 1.371(9) . ?
C14 N4 1.328(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C16 C17 1.514(12) . ?
C17 O2 1.218(10) . ?
C17 O2 1.218(10) 3_656 ?
Fe1 N4 1.915(6) . ?
Fe1 N1 1.896(8) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
P1 F1 1.62(3) . ?
P1 F1 1.62(3) 4_576 ?
P1 F2 1.384(18) . ?
P1 F2 1.384(18) 4_576 ?
P1 F3 1.475(15) 4_576 ?
P1 F3 1.475(15) . ?
F2 F2 1.76(4) 4_576 ?
O3 H3A 0.8200 . ?
O3 C13 1.39(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O C18 1.55(6) . ?
O C18 1.55(6) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.4(7) 3_656 . ?
O1 C1 C2 117.4(7) . . ?
O1 C1 O1 125.3(14) . 3_656 ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C1 119.3(4) 3_656 . ?
C3 C2 C3 121.3(9) . 3_656 ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(8) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 N2 127.4(7) . . ?
N1 C4 C3 123.1(7) . . ?
N1 C4 N2 109.4(6) . . ?
C6 C5 H5 127.7 . . ?
C6 C5 N2 104.7(10) . . ?
N2 C5 H5 127.7 . . ?
C5 C6 H6 125.9 . . ?
C5 C6 N3 108.2(9) . . ?
N3 C6 H6 125.9 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
N2 C8 Fe1 112.8(6) . . ?
N3 C8 Fe1 144.4(7) . . ?
N3 C8 N2 102.8(7) . . ?
N13 C9 Fe1 114.0(6) . . ?
N5 C9 N13 103.1(7) . . ?
N5 C9 Fe1 142.8(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
C12 C11 H11 126.6 . . ?
C12 C11 N5 106.7(9) . . ?
N5 C11 H11 126.6 . . ?
C11 C12 H12 126.4 . . ?
C11 C12 N13 107.2(9) . . ?
N13 C12 H12 126.4 . . ?
C9 N13 C14 116.2(7) . . ?
C12 N13 C9 111.5(7) . . ?
C12 N13 C14 132.3(7) . . ?
C15 C14 N13 127.2(7) . . ?
N4 C14 N13 109.0(6) . . ?
N4 C14 C15 123.8(7) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(7) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C15 118.9(8) 3_656 . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C17 120.5(4) 3_656 . ?
O2 C17 C16 118.9(5) . . ?
O2 C17 C16 118.9(5) 3_656 . ?
O2 C17 O2 122.2(10) . 3_656 ?
C8 Fe1 C8 159.5(5) . 3_656 ?
C9 Fe1 C8 92.0(4) 3_656 . ?
C9 Fe1 C8 91.7(4) . . ?
C9 Fe1 C8 91.7(4) 3_656 3_656 ?
C9 Fe1 C8 92.0(4) . 3_656 ?
C9 Fe1 C9 158.7(5) 3_656 . ?
N4 Fe1 C8 100.3(2) . . ?
N4 Fe1 C8 100.3(2) . 3_656 ?
N4 Fe1 C9 79.4(2) . 3_656 ?
N4 Fe1 C9 79.4(2) . . ?
N1 Fe1 C8 79.7(2) . . ?
N1 Fe1 C8 79.7(2) . 3_656 ?
N1 Fe1 C9 100.6(2) . . ?
N1 Fe1 C9 100.6(2) . 3_656 ?
N1 Fe1 N4 180.0 . . ?
C4 N2 C5 131.2(7) . . ?
C4 N2 C8 117.2(7) . . ?
C8 N2 C5 111.6(7) . . ?
C6 N3 C7 122.5(8) . . ?
C8 N3 C6 112.6(8) . . ?
C8 N3 C7 124.8(9) . . ?
C14 N4 C14 117.4(7) . 3_656 ?
C14 N4 Fe1 121.3(4) 3_656 . ?
C14 N4 Fe1 121.3(4) . . ?
C9 N5 C10 124.1(8) . . ?
C9 N5 C11 111.5(8) . . ?
C11 N5 C10 124.4(8) . . ?
C1 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
F1 P1 F1 154(3) 4_576 . ?
F2 P1 F1 92(2) 4_576 . ?
F2 P1 F1 108(2) . . ?
F2 P1 F1 108(2) 4_576 4_576 ?
F2 P1 F1 92(2) . 4_576 ?
F2 P1 F2 79(2) . 4_576 ?
F2 P1 F3 171.3(15) 4_576 . ?
F2 P1 F3 171.3(15) . 4_576 ?
F2 P1 F3 92.6(12) . . ?
F2 P1 F3 92.6(12) 4_576 4_576 ?
F3 P1 F1 73.6(13) 4_576 . ?
F3 P1 F1 73.6(13) . 4_576 ?
F3 P1 F1 89.1(18) 4_576 4_576 ?
F3 P1 F1 89.1(18) . . ?
F3 P1 F3 95.9(18) . 4_576 ?
P1 F2 F2 50.6(10) . 4_576 ?
C4 N1 C4 118.3(8) . 3_656 ?
C4 N1 Fe1 120.8(4) 3_656 . ?
C4 N1 Fe1 120.8(4) . . ?
C13 O3 H3A 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 O C18 149(7) 4_566 . ?

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
C1 C2 C3 C4 179.2(7) . . . . ?
C2 C3 C4 N2 178.2(9) . . . . ?
C2 C3 C4 N1 1.7(15) . . . . ?
C3 C2 C3 C4 -0.8(7) 3_656 . . . ?
C3 C4 N2 C5 2.6(18) . . . . ?
C3 C4 N2 C8 -178.5(10) . . . . ?
C3 C4 N1 C4 -0.9(8) . . . 3_656 ?
C3 C4 N1 Fe1 179.1(8) . . . . ?
C5 C6 N3 C7 179.3(9) . . . . ?
C5 C6 N3 C8 2.5(15) . . . . ?
C6 C5 N2 C4 -179.5(11) . . . . ?
C6 C5 N2 C8 1.6(13) . . . . ?
C8 Fe1 N1 C4 178.6(6) . . . 3_656 ?
C8 Fe1 N1 C4 178.6(6) 3_656 . . . ?
C8 Fe1 N1 C4 -1.4(6) 3_656 . . 3_656 ?
C8 Fe1 N1 C4 -1.4(6) . . . . ?
C9 N13 C14 C15 -178.4(12) . . . . ?
C9 N13 C14 N4 1.1(12) . . . . ?
C9 Fe1 N1 C4 88.7(6) . . . 3_656 ?
C9 Fe1 N1 C4 88.7(6) 3_656 . . . ?
C9 Fe1 N1 C4 -91.3(6) . . . . ?
C9 Fe1 N1 C4 -91.3(6) 3_656 . . 3_656 ?
C11 C12 N13 C9 0.4(14) . . . . ?
C11 C12 N13 C14 -177.2(11) . . . . ?
C12 C11 N5 C9 0.0(13) . . . . ?
C12 C11 N5 C10 177.6(10) . . . . ?
C12 N13 C14 C15 -1(2) . . . . ?
C12 N13 C14 N4 178.6(11) . . . . ?
N13 C9 N5 C10 -177.4(9) . . . . ?
N13 C9 N5 C11 0.2(11) . . . . ?
N13 C14 C15 C16 178.2(9) . . . . ?
N13 C14 N4 C14 -178.9(10) . . . 3_656 ?
N13 C14 N4 Fe1 1.1(10) . . . . ?
C14 C15 C16 C15 0.6(8) . . . 3_656 ?
C14 C15 C16 C17 -179.4(8) . . . . ?
C15 C14 N4 C14 0.6(9) . . . 3_656 ?
C15 C14 N4 Fe1 -179.4(9) . . . . ?
C15 C16 C17 O2 8.9(10) . . . . ?
C15 C16 C17 O2 -171.1(10) . . . 3_656 ?
C15 C16 C17 O2 8.9(10) 3_656 . . 3_656 ?
C15 C16 C17 O2 -171.1(10) 3_656 . . . ?
Fe1 C8 N2 C4 0.6(10) . . . . ?
Fe1 C8 N2 C5 179.7(7) . . . . ?
Fe1 C8 N3 C6 178.8(11) . . . . ?
Fe1 C8 N3 C7 2.1(18) . . . . ?
Fe1 C9 N13 C12 179.3(8) . . . . ?
Fe1 C9 N13 C14 -2.7(11) . . . . ?
Fe1 C9 N5 C10 3.2(17) . . . . ?
Fe1 C9 N5 C11 -179.2(10) . . . . ?
N2 C4 N1 C4 -177.9(9) . . . 3_656 ?
N2 C4 N1 Fe1 2.1(9) . . . . ?
N2 C5 C6 N3 -2.4(14) . . . . ?
N2 C8 N3 C6 -1.4(12) . . . . ?
N2 C8 N3 C7 -178.1(9) . . . . ?
N3 C8 N2 C4 -179.2(9) . . . . ?
N3 C8 N2 C5 -0.1(11) . . . . ?
N4 C14 C15 C16 -1.2(18) . . . . ?
N5 C9 N13 C12 -0.3(12) . . . . ?
N5 C9 N13 C14 177.7(9) . . . . ?
N5 C11 C12 N13 -0.2(14) . . . . ?
O1 C1 C2 C3 167.7(8) . . . 3_656 ?
O1 C1 C2 C3 167.7(8) 3_656 . . . ?
O1 C1 C2 C3 -12.3(8) 3_656 . . 3_656 ?
O1 C1 C2 C3 -12.3(8) . . . . ?
F1 P1 F2 F2 -88(3) . . . 4_576 ?
F1 P1 F2 F2 108(2) 4_576 . . 4_576 ?
F3 P1 F2 F2 -178(2) . . . 4_576 ?
N1 C4 N2 C5 179.5(9) . . . . ?
N1 C4 N2 C8 -1.7(11) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.573(5)
2 0.427(5)

####################################################################### 
# 
# 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_FeCAB_N1
_database_code_depnum_ccdc_archive 'CCDC 2045350'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta and Daniel Strand'
;Department of Chemistry Lund University
Sweden
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 Fe N12, 2(F6 P), 4(C H2 Cl2)'
_chemical_formula_sum            'C58 H60 Cl8 F12 Fe N12 P2'
_chemical_formula_weight         1554.57
_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'
F F 0.0171 0.0103 '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'
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                   9.7153(5)
_cell_length_b                   18.5782(7)
_cell_length_c                   19.4324(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.530(4)
_cell_angle_gamma                90
_cell_volume                     3500.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.0050
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_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    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34757
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5050
_reflns_number_total             6154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.078
_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)+(0.0453P)²+6.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F2 \\sim P1-F2A
 with sigma of 0.02
 P1-F1 \\sim P1-F1A
 with sigma of 0.02
 P1-F3 \\sim P1-F3A
 with sigma of 0.02
 P1-F4 \\sim P1-F4A
 with sigma of 0.02
 P1-F5 \\sim P1-F5A
 with sigma of 0.02
 P1-F6 \\sim P1-F6A
 with sigma of 0.02
3. Others
 Sof(F4A)=Sof(F2A)=Sof(F6A)=Sof(F5A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C6(H6), C3(H3), C7(H7), C4(H4), C23(H23), C24(H24),
 C28(H28), C27(H27), C12(H12), C11(H11), C17(H17), C16(H16)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C13(H13A,H13B,H13C)
;
_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 1.000000 0.41729(3) 0.750000 0.02381(17) Uani 1 2 d S T P . .
P1 P 0.43708(12) 0.30832(6) 0.43113(5) 0.0470(3) Uani 1 1 d D . . . .
Cl4S Cl 0.58085(11) 0.11302(6) 0.60594(6) 0.0567(3) Uani 1 1 d . . . . .
Cl2S Cl -0.01565(15) 0.22431(6) 0.52718(5) 0.0668(4) Uani 1 1 d . . . . .
Cl1S Cl -0.01208(14) 0.37870(6) 0.49872(6) 0.0620(3) Uani 1 1 d . . . . .
Cl3S Cl 0.32563(16) 0.13332(9) 0.67369(9) 0.0958(5) Uani 1 1 d . . . . .
N7 N 1.000000 0.52058(18) 0.750000 0.0244(8) Uani 1 2 d S T P . .
F2 F 0.4161(15) 0.2327(6) 0.3938(8) 0.044(3) Uani 0.491(11) 1 d D . P A 1
N2 N 0.8309(3) 0.32450(13) 0.66777(13) 0.0256(6) Uani 1 1 d . . . . .
N4 N 1.000000 0.31447(17) 0.750000 0.0222(8) Uani 1 2 d S T P . .
N6 N 1.1569(3) 0.51021(13) 0.67130(13) 0.0277(6) Uani 1 1 d . . . . .
N1 N 1.000000 0.08986(18) 0.750000 0.0252(8) Uani 1 2 d S T P . .
N8 N 1.000000 0.74403(18) 0.750000 0.0264(8) Uani 1 2 d S T P . .
N3 N 0.7724(3) 0.42857(14) 0.62942(14) 0.0352(7) Uani 1 1 d . . . . .
N5 N 1.2206(3) 0.40602(14) 0.64006(14) 0.0355(7) Uani 1 1 d . . . . .
F1 F 0.4765(16) 0.3920(6) 0.4544(6) 0.051(2) Uani 0.491(11) 1 d D . P A 1
C19 C 1.0813(3) 0.55815(16) 0.70984(14) 0.0245(7) Uani 1 1 d . . . . .
C8 C 1.000000 0.1642(2) 0.750000 0.0220(9) Uani 1 2 d S T P . .
C10 C 0.9115(3) 0.27686(15) 0.70792(15) 0.0228(6) Uani 1 1 d . . . . .
C5 C 0.9317(3) 0.04984(15) 0.69484(15) 0.0222(6) Uani 1 1 d . . . . .
C9 C 0.9053(3) 0.20284(15) 0.70634(15) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.839209 0.178529 0.676709 0.028 Uiso 1 1 calc R U . . .
C21 C 1.000000 0.6707(2) 0.750000 0.0240(9) Uani 1 2 d S T P . .
C22 C 1.0966(3) 0.78564(15) 0.71302(15) 0.0231(7) Uani 1 1 d . . . . .
C18 C 1.1356(4) 0.43771(16) 0.68288(15) 0.0276(7) Uani 1 1 d . . . . .
C20 C 1.0866(3) 0.63155(15) 0.70772(15) 0.0253(7) Uani 1 1 d . . . . .
H20 H 1.146817 0.655620 0.678630 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8405(3) -0.00453(15) 0.70944(15) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.821328 -0.014537 0.755825 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8008(3) -0.03013(16) 0.58745(16) 0.0258(7) Uani 1 1 d . . . . .
C3 C 0.8922(3) 0.02520(16) 0.57410(15) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.909105 0.036451 0.527682 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7771(3) -0.04449(15) 0.65579(16) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.716244 -0.082434 0.666206 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8581(3) 0.39728(15) 0.67739(15) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.9589(3) 0.06409(15) 0.62681(15) 0.0241(7) Uani 1 1 d . . . . .
H4 H 1.023250 0.100473 0.616562 0.029 Uiso 1 1 calc R U . . .
C23 C 1.0455(3) 0.83319(16) 0.66300(17) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.948876 0.836780 0.652660 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1350(4) 0.87543(17) 0.62811(17) 0.0327(8) Uani 1 1 d . . . . .
H24 H 1.099028 0.908412 0.594251 0.039 Uiso 1 1 calc R U . . .
C28 C 1.2371(3) 0.78046(17) 0.72789(16) 0.0292(7) Uani 1 1 d . . . . .
H28 H 1.272485 0.748374 0.762695 0.035 Uiso 1 1 calc R U . . .
C25 C 1.2767(4) 0.87061(17) 0.64156(17) 0.0318(8) Uani 1 1 d . . . . .
C27 C 1.3261(4) 0.82226(18) 0.69180(17) 0.0333(8) Uani 1 1 d . . . . .
H27 H 1.422702 0.817820 0.701563 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6937(4) 0.37853(18) 0.59150(18) 0.0378(8) Uani 1 1 d . . . . .
H12 H 0.626354 0.388876 0.555350 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7298(4) 0.31306(17) 0.61494(17) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.693842 0.268122 0.598890 0.038 Uiso 1 1 calc R U . . .
C1 C 0.7320(4) -0.07357(19) 0.52951(17) 0.0382(8) Uani 1 1 d . . . . .
H1A H 0.642583 -0.052022 0.515516 0.057 Uiso 1 1 calc R U . . .
H1B H 0.718241 -0.123052 0.545147 0.057 Uiso 1 1 calc R U . . .
H1C H 0.790568 -0.073876 0.490197 0.057 Uiso 1 1 calc R U . . .
C17 C 1.2534(4) 0.52194(18) 0.62228(18) 0.0380(9) Uani 1 1 d . . . . .
H17 H 1.284827 0.566922 0.606089 0.046 Uiso 1 1 calc R U . . .
C16 C 1.2922(4) 0.45631(19) 0.60297(19) 0.0442(10) Uani 1 1 d . . . . .
H16 H 1.357146 0.445829 0.569779 0.053 Uiso 1 1 calc R U . . .
C15 C 1.2415(5) 0.32820(18) 0.6355(2) 0.0472(10) Uani 1 1 d . . . . .
H15A H 1.304532 0.312330 0.673778 0.071 Uiso 1 1 calc R U . . .
H15B H 1.281197 0.316636 0.591637 0.071 Uiso 1 1 calc R U . . .
H15C H 1.152768 0.303527 0.637863 0.071 Uiso 1 1 calc R U . . .
F3 F 0.5992(10) 0.3065(8) 0.4258(7) 0.092(4) Uani 0.491(11) 1 d D . P A 1
C26 C 1.3741(4) 0.9157(2) 0.6021(2) 0.0520(11) Uani 1 1 d . . . . .
H26A H 1.345695 0.914169 0.552810 0.078 Uiso 1 1 calc R U . . .
H26B H 1.467907 0.896670 0.609327 0.078 Uiso 1 1 calc R U . . .
H26C H 1.371849 0.965577 0.618394 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7685(6) 0.5061(2) 0.6151(2) 0.0640(14) Uani 1 1 d . . . . .
H13A H 0.795733 0.532746 0.657269 0.096 Uiso 1 1 calc R U . . .
H13B H 0.674727 0.520095 0.598864 0.096 Uiso 1 1 calc R U . . .
H13C H 0.832349 0.517395 0.579447 0.096 Uiso 1 1 calc R U . . .
F4 F 0.4700(10) 0.2893(5) 0.5095(4) 0.078(3) Uani 0.491(11) 1 d D . P A 1
F5 F 0.3172(14) 0.3343(3) 0.3788(6) 0.088(4) Uani 0.491(11) 1 d D . P A 1
C1S C -0.0395(6) 0.2932(2) 0.4649(2) 0.0671(14) Uani 1 1 d . . . . .
H1SA H 0.024617 0.285099 0.427978 0.081 Uiso 1 1 calc R U . . .
H1SB H -0.134716 0.290291 0.443759 0.081 Uiso 1 1 calc R U . . .
C2S C 0.4407(5) 0.1690(2) 0.6183(3) 0.0625(12) Uani 1 1 d . . . . .
H2SA H 0.475247 0.215637 0.637097 0.075 Uiso 1 1 calc R U . . .
H2SB H 0.391423 0.178548 0.573164 0.075 Uiso 1 1 calc R U . . .
F6 F 0.2866(5) 0.3262(5) 0.4446(5) 0.075(3) Uani 0.491(11) 1 d D . P A 1
F4A F 0.3061(8) 0.2772(6) 0.4761(4) 0.095(3) Uani 0.509(11) 1 d D . P A 2
F2A F 0.418(2) 0.2290(7) 0.4047(10) 0.090(6) Uani 0.509(11) 1 d D . P A 2
F6A F 0.5287(12) 0.2668(4) 0.4886(5) 0.085(3) Uani 0.509(11) 1 d D . P A 2
F5A F 0.4185(15) 0.3450(4) 0.3567(3) 0.088(3) Uani 0.509(11) 1 d D . P A 2
F1A F 0.4395(18) 0.3812(6) 0.4730(7) 0.083(4) Uani 0.509(11) 1 d D . P A 2
F3A F 0.5655(15) 0.3194(6) 0.3919(8) 0.123(7) Uani 0.509(11) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 1.919(3) . ?
Fe1 N4 1.910(3) . ?
Fe1 C18 1.947(3) . ?
Fe1 C18 1.947(3) 2_756 ?
Fe1 C14 1.947(3) . ?
Fe1 C14 1.947(3) 2_756 ?
P1 F2 1.589(9) . ?
P1 F1 1.658(10) . ?
P1 F3 1.585(9) . ?
P1 F4 1.576(7) . ?
P1 F5 1.574(6) . ?
P1 F6 1.537(5) . ?
P1 F4A 1.690(7) . ?
P1 F2A 1.569(11) . ?
P1 F6A 1.586(7) . ?
P1 F5A 1.599(6) . ?
P1 F1A 1.579(9) . ?
P1 F3A 1.516(9) . ?
Cl4S C2S 1.742(4) . ?
Cl2S C1S 1.767(4) . ?
Cl1S C1S 1.734(5) . ?
Cl3S C2S 1.731(5) . ?
N7 C19 1.340(3) . ?
N7 C19 1.340(3) 2_756 ?
N2 C10 1.389(4) . ?
N2 C14 1.388(4) . ?
N2 C11 1.393(4) . ?
N4 C10 1.345(3) 2_756 ?
N4 C10 1.345(3) . ?
N6 C19 1.400(4) . ?
N6 C18 1.383(4) . ?
N6 C17 1.394(4) . ?
N1 C8 1.382(5) . ?
N1 C5 1.433(3) 2_756 ?
N1 C5 1.433(3) . ?
N8 C21 1.362(5) . ?
N8 C22 1.441(3) 2_756 ?
N8 C22 1.441(3) . ?
N3 C14 1.343(4) . ?
N3 C12 1.386(4) . ?
N3 C13 1.468(4) . ?
N5 C18 1.343(4) . ?
N5 C16 1.392(4) . ?
N5 C15 1.463(4) . ?
C19 C20 1.365(4) . ?
C8 C9 1.408(4) . ?
C8 C9 1.409(4) 2_756 ?
C10 C9 1.377(4) . ?
C5 C6 1.384(4) . ?
C5 C4 1.390(4) . ?
C9 H9 0.9500 . ?
C21 C20 1.413(4) . ?
C21 C20 1.413(4) 2_756 ?
C22 C23 1.383(4) . ?
C22 C28 1.381(5) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.388(4) . ?
C2 C1 1.508(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(5) . ?
C25 C27 1.390(5) . ?
C25 C26 1.508(5) . ?
C27 H27 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.338(5) . ?
C11 H11 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.337(5) . ?
C16 H16 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F5 F6 1.338(18) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
F5A F3A 1.62(2) . ?

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
N7 Fe1 C18 78.77(9) . 2_756 ?
N7 Fe1 C18 78.77(9) . . ?
N7 Fe1 C14 101.01(9) . . ?
N7 Fe1 C14 101.01(9) . 2_756 ?
N4 Fe1 N7 180.0 . . ?
N4 Fe1 C18 101.23(9) . 2_756 ?
N4 Fe1 C18 101.23(9) . . ?
N4 Fe1 C14 78.99(9) . 2_756 ?
N4 Fe1 C14 78.99(9) . . ?
C18 Fe1 C18 157.54(17) . 2_756 ?
C14 Fe1 C18 91.71(13) 2_756 2_756 ?
C14 Fe1 C18 92.56(13) . 2_756 ?
C14 Fe1 C18 91.71(13) . . ?
C14 Fe1 C18 92.55(13) 2_756 . ?
C14 Fe1 C14 157.98(17) . 2_756 ?
F2 P1 F1 167.2(7) . . ?
F3 P1 F2 92.9(7) . . ?
F3 P1 F1 79.9(7) . . ?
F4 P1 F2 104.8(7) . . ?
F4 P1 F1 85.2(6) . . ?
F4 P1 F3 85.1(6) . . ?
F5 P1 F2 84.7(6) . . ?
F5 P1 F1 92.2(6) . . ?
F5 P1 F3 131.6(9) . . ?
F5 P1 F4 142.2(8) . . ?
F6 P1 F2 99.9(6) . . ?
F6 P1 F1 87.6(6) . . ?
F6 P1 F3 167.2(5) . . ?
F6 P1 F4 91.3(4) . . ?
F6 P1 F5 51.0(7) . . ?
F2A P1 F4A 76.6(8) . . ?
F2A P1 F6A 79.9(9) . . ?
F2A P1 F5A 95.7(8) . . ?
F2A P1 F1A 166.5(10) . . ?
F6A P1 F4A 82.9(5) . . ?
F6A P1 F5A 150.7(9) . . ?
F5A P1 F4A 124.5(7) . . ?
F1A P1 F4A 90.8(5) . . ?
F1A P1 F6A 93.7(7) . . ?
F1A P1 F5A 95.6(6) . . ?
F3A P1 F4A 167.5(6) . . ?
F3A P1 F2A 92.8(9) . . ?
F3A P1 F6A 88.7(7) . . ?
F3A P1 F5A 62.5(9) . . ?
F3A P1 F1A 99.0(8) . . ?
C19 N7 Fe1 121.39(17) . . ?
C19 N7 Fe1 121.39(18) 2_756 . ?
C19 N7 C19 117.2(3) . 2_756 ?
C10 N2 C11 131.6(3) . . ?
C14 N2 C10 116.7(3) . . ?
C14 N2 C11 111.6(2) . . ?
C10 N4 Fe1 121.29(17) . . ?
C10 N4 Fe1 121.29(17) 2_756 . ?
C10 N4 C10 117.4(3) 2_756 . ?
C18 N6 C19 116.4(3) . . ?
C18 N6 C17 112.1(3) . . ?
C17 N6 C19 131.5(3) . . ?
C8 N1 C5 121.24(16) . 2_756 ?
C8 N1 C5 121.25(16) . . ?
C5 N1 C5 117.5(3) 2_756 . ?
C21 N8 C22 122.44(16) . 2_756 ?
C21 N8 C22 122.44(16) . . ?
C22 N8 C22 115.1(3) 2_756 . ?
C14 N3 C12 112.1(3) . . ?
C14 N3 C13 124.4(3) . . ?
C12 N3 C13 123.4(3) . . ?
C18 N5 C16 111.9(3) . . ?
C18 N5 C15 124.3(3) . . ?
C16 N5 C15 123.8(3) . . ?
N7 C19 N6 109.1(3) . . ?
N7 C19 C20 124.2(3) . . ?
C20 C19 N6 126.6(3) . . ?
N1 C8 C9 120.60(18) . 2_756 ?
N1 C8 C9 120.60(18) . . ?
C9 C8 C9 118.8(4) . 2_756 ?
N4 C10 N2 109.1(3) . . ?
N4 C10 C9 123.9(3) . . ?
C9 C10 N2 127.0(3) . . ?
C6 C5 N1 119.9(2) . . ?
C6 C5 C4 119.7(3) . . ?
C4 C5 N1 120.4(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
N8 C21 C20 121.00(18) . . ?
N8 C21 C20 121.00(18) . 2_756 ?
C20 C21 C20 118.0(4) . 2_756 ?
C23 C22 N8 118.5(3) . . ?
C28 C22 N8 121.6(2) . . ?
C28 C22 C23 119.9(3) . . ?
N6 C18 Fe1 114.4(2) . . ?
N5 C18 Fe1 142.8(2) . . ?
N5 C18 N6 102.9(3) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C3 C2 C1 121.0(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 121.3(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C6 C7 H7 119.3 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 H7 119.3 . . ?
N2 C14 Fe1 113.8(2) . . ?
N3 C14 Fe1 143.3(2) . . ?
N3 C14 N2 102.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C22 C28 H28 120.2 . . ?
C22 C28 C27 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C24 C25 C27 118.0(3) . . ?
C24 C25 C26 120.9(3) . . ?
C27 C25 C26 121.1(3) . . ?
C28 C27 C25 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C25 C27 H27 119.4 . . ?
N3 C12 H12 126.1 . . ?
C11 C12 N3 107.7(3) . . ?
C11 C12 H12 126.1 . . ?
N2 C11 H11 127.2 . . ?
C12 C11 N2 105.7(3) . . ?
C12 C11 H11 127.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C17 H17 127.4 . . ?
C16 C17 N6 105.2(3) . . ?
C16 C17 H17 127.4 . . ?
N5 C16 H16 126.0 . . ?
C17 C16 N5 108.0(3) . . ?
C17 C16 H16 126.0 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F6 F5 P1 63.1(4) . . ?
Cl2S C1S H1SA 108.9 . . ?
Cl2S C1S H1SB 108.9 . . ?
Cl1S C1S Cl2S 113.2(2) . . ?
Cl1S C1S H1SA 108.9 . . ?
Cl1S C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl4S C2S H2SA 108.9 . . ?
Cl4S C2S H2SB 108.9 . . ?
Cl3S C2S Cl4S 113.4(3) . . ?
Cl3S C2S H2SA 108.9 . . ?
Cl3S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
F5 F6 P1 65.9(5) . . ?
P1 F5A F3A 56.2(5) . . ?
P1 F3A F5A 61.3(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
Fe1 N7 C19 N6 0.7(3) . . . . ?
Fe1 N7 C19 C20 -179.7(2) . . . . ?
Fe1 N4 C10 N2 1.1(3) . . . . ?
Fe1 N4 C10 C9 -179.0(2) . . . . ?
N7 C19 C20 C21 -0.7(5) . . . . ?
F2 P1 F5 F6 107.3(8) . . . . ?
F2 P1 F6 F5 -74.8(8) . . . . ?
N2 C10 C9 C8 177.9(2) . . . . ?
N4 C10 C9 C8 -1.9(4) . . . . ?
N6 C19 C20 C21 178.9(3) . . . . ?
N6 C17 C16 N5 -0.3(4) . . . . ?
N1 C8 C9 C10 -179.12(19) . . . . ?
N1 C5 C6 C7 -178.4(3) . . . . ?
N1 C5 C4 C3 -179.9(3) . . . . ?
N8 C21 C20 C19 -179.7(2) . . . . ?
N8 C22 C23 C24 178.0(3) . . . . ?
N8 C22 C28 C27 -179.0(3) . . . . ?
N3 C12 C11 N2 0.3(4) . . . . ?
F1 P1 F5 F6 -85.1(5) . . . . ?
F1 P1 F6 F5 94.8(6) . . . . ?
C19 N7 C19 N6 -179.3(3) 2_756 . . . ?
C19 N7 C19 C20 0.3(2) 2_756 . . . ?
C19 N6 C18 Fe1 1.2(4) . . . . ?
C19 N6 C18 N5 -179.6(3) . . . . ?
C19 N6 C17 C16 179.7(3) . . . . ?
C8 N1 C5 C6 -129.5(2) . . . . ?
C8 N1 C5 C4 52.1(3) . . . . ?
C10 N2 C14 Fe1 -3.1(3) . . . . ?
C10 N2 C14 N3 176.1(3) . . . . ?
C10 N2 C11 C12 -175.6(3) . . . . ?
C10 N4 C10 N2 -178.9(3) 2_756 . . . ?
C10 N4 C10 C9 1.0(2) 2_756 . . . ?
C5 N1 C8 C9 16.5(2) . . . . ?
C5 N1 C8 C9 16.5(2) 2_756 . . 2_756 ?
C5 N1 C8 C9 -163.5(2) 2_756 . . . ?
C5 N1 C8 C9 -163.5(2) . . . 2_756 ?
C5 N1 C5 C6 50.5(2) 2_756 . . . ?
C5 N1 C5 C4 -127.9(3) 2_756 . . . ?
C5 C6 C7 C2 -1.4(5) . . . . ?
C9 C8 C9 C10 0.89(19) 2_756 . . . ?
C21 N8 C22 C23 121.1(2) . . . . ?
C21 N8 C22 C28 -60.8(3) . . . . ?
C22 N8 C21 C20 -6.5(2) 2_756 . . 2_756 ?
C22 N8 C21 C20 173.5(2) 2_756 . . . ?
C22 N8 C21 C20 -6.5(2) . . . . ?
C22 N8 C21 C20 173.5(2) . . . 2_756 ?
C22 N8 C22 C23 -58.9(2) 2_756 . . . ?
C22 N8 C22 C28 119.2(3) 2_756 . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C28 C27 C25 1.3(5) . . . . ?
C18 N6 C19 N7 -1.2(4) . . . . ?
C18 N6 C19 C20 179.1(3) . . . . ?
C18 N6 C17 C16 0.2(4) . . . . ?
C18 N5 C16 C17 0.3(5) . . . . ?
C20 C21 C20 C19 0.3(2) 2_756 . . . ?
C6 C5 C4 C3 1.7(4) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C3 C2 C7 C6 0.9(5) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C14 N2 C10 N4 1.3(3) . . . . ?
C14 N2 C10 C9 -178.5(3) . . . . ?
C14 N2 C11 C12 0.0(4) . . . . ?
C14 N3 C12 C11 -0.5(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C23 C22 C28 C27 -0.9(5) . . . . ?
C23 C24 C25 C27 -0.5(5) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C24 C25 C27 C28 -0.5(5) . . . . ?
C28 C22 C23 C24 -0.1(5) . . . . ?
C12 N3 C14 Fe1 179.2(3) . . . . ?
C12 N3 C14 N2 0.5(4) . . . . ?
C11 N2 C10 N4 176.8(3) . . . . ?
C11 N2 C10 C9 -3.0(5) . . . . ?
C11 N2 C14 Fe1 -179.4(2) . . . . ?
C11 N2 C14 N3 -0.3(4) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C17 N6 C19 N7 179.4(3) . . . . ?
C17 N6 C19 C20 -0.3(6) . . . . ?
C17 N6 C18 Fe1 -179.2(2) . . . . ?
C17 N6 C18 N5 -0.1(4) . . . . ?
C16 N5 C18 Fe1 178.6(3) . . . . ?
C16 N5 C18 N6 -0.1(4) . . . . ?
C15 N5 C18 Fe1 -4.5(6) . . . . ?
C15 N5 C18 N6 176.8(3) . . . . ?
C15 N5 C16 C17 -176.6(4) . . . . ?
F3 P1 F5 F6 -163.5(8) . . . . ?
F3 P1 F6 F5 107(3) . . . . ?
C26 C25 C27 C28 -179.6(3) . . . . ?
C13 N3 C14 Fe1 3.2(6) . . . . ?
C13 N3 C14 N2 -175.5(4) . . . . ?
C13 N3 C12 C11 175.5(4) . . . . ?
F4 P1 F5 F6 -0.1(8) . . . . ?
F4 P1 F6 F5 180.0(5) . . . . ?
F4A P1 F5A F3A -167.9(7) . . . . ?
F4A P1 F3A F5A 127(3) . . . . ?
F2A P1 F5A F3A -90.2(9) . . . . ?
F2A P1 F3A F5A 95.0(9) . . . . ?
F6A P1 F5A F3A -10.7(9) . . . . ?
F6A P1 F3A F5A 174.8(4) . . . . ?
F1A P1 F5A F3A 97.2(8) . . . . ?
F1A P1 F3A F5A -91.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.565 0.250 79.8 21.0 ?
2 0.500 0.435 0.750 79.8 21.0 ?
3 0.500 0.012 0.250 27.1 0.0 ?
4 0.500 -0.012 0.750 27.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_[Fe(daapbmi)2](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 2045879'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta'
;Lund University
Sweden
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 Fe N12 O4, 2(F6 P)'
_chemical_formula_sum            'C54 H52 F12 Fe N12 O4 P2'
_chemical_formula_weight         1278.86
_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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2362(18)
_cell_length_b                   17.768(3)
_cell_length_c                   18.125(2)
_cell_angle_alpha                117.066(14)
_cell_angle_beta                 91.394(12)
_cell_angle_gamma                93.931(13)
_cell_volume                     2922.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.5790
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_unetI/netI     0.3555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28517
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3081
_reflns_number_total             10261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2894
_refine_ls_R_factor_gt           0.1010
_refine_ls_restrained_S_all      0.949
_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)+(0.0808P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2891
_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), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C39(H39), C42(H42), C43(H43), C45(H45),
 C46(H46), C49(H49), C50(H50), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
;
_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
C1 C 0.8949(12) 0.9390(8) 1.3568(7) 0.099(4) Uani 1 1 d . . . . .
H1A H 0.942073 0.893553 1.318847 0.149 Uiso 1 1 calc R U . . .
H1B H 0.927022 0.955306 1.412674 0.149 Uiso 1 1 calc R U . . .
H1C H 0.907469 0.986656 1.345420 0.149 Uiso 1 1 calc R U . . .
C2 C 0.6952(12) 0.8866(6) 1.2711(6) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.7550(11) 0.8678(5) 1.1991(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.846058 0.870704 1.198580 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6785(12) 0.8444(5) 1.1267(6) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.719621 0.833508 1.078044 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5453(12) 0.8368(5) 1.1244(6) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.4838(12) 0.8521(6) 1.1962(7) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.392811 0.846635 1.196081 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5600(13) 0.8755(6) 1.2675(7) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.518987 0.884342 1.315604 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3812(11) 0.8812(6) 1.0584(5) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.4333(11) 0.9580(6) 1.0700(6) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.523608 0.968286 1.070107 0.087 Uiso 1 1 calc R U . . .
C10 C 0.3494(15) 1.0240(6) 1.0822(7) 0.084(4) Uani 1 1 d . . . . .
H10 H 0.384344 1.076909 1.089846 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2209(15) 1.0073(8) 1.0823(7) 0.078(4) Uani 1 1 d . . . . .
C12 C 0.1680(13) 0.9299(8) 1.0712(7) 0.087(4) Uani 1 1 d . . . . .
H12 H 0.077800 0.919593 1.071622 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2491(13) 0.8671(6) 1.0595(6) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.213183 0.814467 1.052227 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4619(9) 0.7395(5) 0.9829(5) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.3954(10) 0.7234(5) 0.9081(5) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.350028 0.765110 0.904085 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3980(10) 0.6453(6) 0.8407(5) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.5238(10) 0.5981(5) 0.9141(5) 0.045(3) Uani 1 1 d . . . . .
C19 C 0.5270(9) 0.6738(5) 0.9850(5) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.571482 0.681241 1.033478 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5651(10) 0.4580(5) 0.8233(5) 0.052(3) Uani 1 1 d . . . . .
C21 C 0.6572(10) 0.5101(6) 0.9585(6) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.678196 0.546583 1.014389 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6932(11) 0.4297(6) 0.9124(6) 0.065(3) Uani 1 1 d . . . . .
H22 H 0.745989 0.400632 0.931207 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6610(12) 0.3155(5) 0.7646(6) 0.085(4) Uani 1 1 d . . . . .
H23A H 0.578542 0.283497 0.739749 0.127 Uiso 1 1 calc R U . . .
H23B H 0.710589 0.285352 0.786457 0.127 Uiso 1 1 calc R U . . .
H23C H 0.709299 0.323337 0.723530 0.127 Uiso 1 1 calc R U . . .
C24 C 0.3574(10) 0.5356(5) 0.7019(5) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.2500(11) 0.6532(6) 0.7293(6) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.219485 0.706601 0.757333 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2198(12) 0.5979(6) 0.6516(6) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.164184 0.605026 0.614337 0.088 Uiso 1 1 calc R U . . .
C27 C 0.2821(13) 0.4509(6) 0.5542(6) 0.098(5) Uani 1 1 d . . . . .
H27A H 0.325691 0.465145 0.515320 0.146 Uiso 1 1 calc R U . . .
H27B H 0.192240 0.431055 0.534607 0.146 Uiso 1 1 calc R U . . .
H27C H 0.325038 0.407142 0.559583 0.146 Uiso 1 1 calc R U . . .
C28 C 0.3036(10) 0.4172(5) 0.7558(6) 0.049(3) Uani 1 1 d . . . . .
C29 C 0.1726(11) 0.5063(5) 0.8726(5) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.251730 0.543732 0.891641 0.099 Uiso 1 1 calc R U . . .
H29B H 0.141907 0.495341 0.916717 0.099 Uiso 1 1 calc R U . . .
H29C H 0.106812 0.532284 0.855682 0.099 Uiso 1 1 calc R U . . .
C30 C 0.1119(11) 0.3546(7) 0.7706(7) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.034241 0.348340 0.793604 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1588(12) 0.2959(6) 0.7014(7) 0.076(4) Uani 1 1 d . . . . .
H31 H 0.121037 0.241543 0.666361 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6203(10) 0.4909(6) 0.6932(6) 0.051(3) Uani 1 1 d . . . . .
C33 C 0.7608(11) 0.4335(6) 0.5888(6) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.796408 0.394338 0.541192 0.078 Uiso 1 1 calc R U . . .
C34 C 0.8146(12) 0.5123(7) 0.6389(7) 0.084(4) Uani 1 1 d . . . . .
H34 H 0.892459 0.539054 0.633558 0.101 Uiso 1 1 calc R U . . .
C35 C 0.7470(12) 0.6320(6) 0.7724(6) 0.089(4) Uani 1 1 d . . . . .
H35A H 0.663765 0.653639 0.790115 0.134 Uiso 1 1 calc R U . . .
H35B H 0.796248 0.668568 0.755112 0.134 Uiso 1 1 calc R U . . .
H35C H 0.794767 0.629997 0.817583 0.134 Uiso 1 1 calc R U . . .
C36 C 0.3622(11) 0.3067(6) 0.6303(6) 0.053(3) Uani 1 1 d . . . . .
C37 C 0.3481(10) 0.2295(5) 0.5597(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.279911 0.188580 0.551630 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4410(10) 0.2161(5) 0.5017(5) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.5471(10) 0.2776(5) 0.5169(5) 0.049(3) Uani 1 1 d . . . . .
H39 H 0.611361 0.268815 0.479108 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5504(11) 0.3520(5) 0.5913(6) 0.052(3) Uani 1 1 d . . . . .
C41 C 0.3595(10) 0.0653(5) 0.4119(6) 0.050(3) Uani 1 1 d . . . . .
C42 C 0.2852(10) 0.0179(6) 0.3385(7) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.279396 0.037942 0.299311 0.076 Uiso 1 1 calc R U . . .
C43 C 0.2182(10) -0.0599(6) 0.3223(6) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.169129 -0.092113 0.272425 0.072 Uiso 1 1 calc R U . . .
C44 C 0.2266(9) -0.0880(6) 0.3819(6) 0.048(3) Uani 1 1 d . . . . .
C45 C 0.2949(11) -0.0396(6) 0.4567(6) 0.059(3) Uani 1 1 d . . . . .
H45 H 0.296427 -0.057166 0.497811 0.071 Uiso 1 1 calc R U . . .
C46 C 0.3627(11) 0.0374(6) 0.4695(6) 0.060(3) Uani 1 1 d . . . . .
H46 H 0.411281 0.070118 0.519498 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1519(12) -0.1928(6) 0.4238(7) 0.092(4) Uani 1 1 d . . . . .
H47A H 0.095022 -0.244199 0.403980 0.138 Uiso 1 1 calc R U . . .
H47B H 0.119044 -0.149775 0.472937 0.138 Uiso 1 1 calc R U . . .
H47C H 0.238527 -0.203020 0.436374 0.138 Uiso 1 1 calc R U . . .
C48 C 0.5078(10) 0.1396(6) 0.3587(5) 0.045(3) Uani 1 1 d . . . . .
C49 C 0.4698(11) 0.1828(6) 0.3156(6) 0.063(3) Uani 1 1 d . . . . .
H49 H 0.396469 0.213483 0.330382 0.075 Uiso 1 1 calc R U . . .
C50 C 0.5398(12) 0.1806(6) 0.2514(6) 0.069(3) Uani 1 1 d . . . . .
H50 H 0.515213 0.211377 0.224175 0.083 Uiso 1 1 calc R U . . .
C51 C 0.6478(12) 0.1325(6) 0.2260(6) 0.057(3) Uani 1 1 d . . . . .
C52 C 0.6824(10) 0.0899(5) 0.2687(6) 0.057(3) Uani 1 1 d . . . . .
H52 H 0.754296 0.057921 0.253363 0.069 Uiso 1 1 calc R U . . .
C53 C 0.6132(11) 0.0933(6) 0.3342(6) 0.066(3) Uani 1 1 d . . . . .
H53 H 0.638852 0.063415 0.362092 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8239(13) 0.0903(7) 0.1381(7) 0.099(4) Uani 1 1 d . . . . .
H54A H 0.865171 0.101743 0.096857 0.148 Uiso 1 1 calc R U . . .
H54B H 0.800174 0.030480 0.115874 0.148 Uiso 1 1 calc R U . . .
H54C H 0.883728 0.108817 0.185968 0.148 Uiso 1 1 calc R U . . .
C55 C 0.1774(16) 1.1464(7) 1.1067(10) 0.160(7) Uani 1 1 d . . . . .
H55A H 0.236312 1.143384 1.065192 0.239 Uiso 1 1 calc R U . . .
H55B H 0.223143 1.174641 1.160469 0.239 Uiso 1 1 calc R U . . .
H55C H 0.105121 1.177505 1.105309 0.239 Uiso 1 1 calc R U . . .
F1 F 1.0253(10) 0.7481(5) 0.6824(5) 0.168(4) Uani 1 1 d . . . . .
F2 F 1.1228(10) 0.7470(6) 0.5777(6) 0.173(4) Uani 1 1 d . . . . .
F3 F 0.9770(13) 0.8362(5) 0.6375(8) 0.265(7) Uani 1 1 d . . . . .
F4 F 0.9311(11) 0.7311(6) 0.5119(6) 0.184(4) Uani 1 1 d . . . . .
F5 F 0.8284(9) 0.7248(6) 0.6101(6) 0.187(4) Uani 1 1 d . . . . .
F6 F 0.9821(8) 0.6430(5) 0.5587(5) 0.141(3) Uani 1 1 d . . . . .
F7 F 1.0387(11) 0.7363(6) 0.1189(7) 0.206(5) Uani 1 1 d . . . . .
F8 F 0.9469(12) 0.7651(6) 0.0296(8) 0.222(6) Uani 1 1 d . . . . .
F9 F 1.1019(9) 0.6801(4) -0.0099(6) 0.184(5) Uani 1 1 d . . . . .
F10 F 0.9025(10) 0.6243(7) -0.0584(5) 0.196(5) Uani 1 1 d . . . . .
F11 F 0.9959(9) 0.6009(5) 0.0367(5) 0.152(3) Uani 1 1 d . . . . .
F12 F 0.8383(7) 0.6817(4) 0.0727(4) 0.113(3) Uani 1 1 d . . . . .
Fe1 Fe 0.46411(15) 0.47519(7) 0.74405(8) 0.0500(5) Uani 1 1 d . . . . .
N1 N 0.4669(8) 0.8185(4) 1.0512(4) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.5823(8) 0.5242(4) 0.9024(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.6371(9) 0.3996(4) 0.8330(5) 0.059(2) Uani 1 1 d . . . . .
N4 N 0.4612(8) 0.5822(4) 0.8417(4) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.3361(8) 0.6173(4) 0.7621(4) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.2870(9) 0.5261(5) 0.6350(5) 0.062(2) Uani 1 1 d . . . . .
N7 N 0.4592(8) 0.3671(4) 0.6467(4) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.2754(9) 0.3345(5) 0.6941(4) 0.053(2) Uani 1 1 d . . . . .
N9 N 0.6459(8) 0.4202(4) 0.6189(4) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.7254(10) 0.5449(5) 0.7015(5) 0.064(2) Uani 1 1 d . . . . .
N11 N 0.1992(9) 0.4253(5) 0.8012(5) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.4344(8) 0.1414(4) 0.4250(4) 0.052(2) Uani 1 1 d . . . . .
O1 O 0.7600(8) 0.9117(4) 1.3471(4) 0.080(2) Uani 1 1 d . . . . .
O2 O 0.1313(10) 1.0659(5) 1.0911(5) 0.119(3) Uani 1 1 d . . . . .
O3 O 0.1566(7) -0.1654(4) 0.3623(4) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.7089(8) 0.1348(4) 0.1615(4) 0.075(2) Uani 1 1 d . . . . .
P1 P 0.9741(4) 0.7422(2) 0.5987(3) 0.0938(12) Uani 1 1 d . . . . .
P2 P 0.9681(4) 0.6819(2) 0.0273(3) 0.0991(13) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.412(12) . ?
C2 C3 1.364(13) . ?
C2 C7 1.380(14) . ?
C2 O1 1.376(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(13) . ?
C5 C6 1.380(13) . ?
C5 N1 1.426(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(12) . ?
C8 C13 1.361(14) . ?
C8 N1 1.425(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.439(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.329(16) . ?
C11 C12 1.367(14) . ?
C11 O2 1.392(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(14) . ?
C13 H13 0.9300 . ?
C15 C16 1.399(11) . ?
C15 C19 1.398(11) . ?
C15 N1 1.383(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(10) . ?
C17 N4 1.338(10) . ?
C17 N5 1.396(10) . ?
C18 C19 1.371(10) . ?
C18 N2 1.410(10) . ?
C18 N4 1.344(10) . ?
C19 H19 0.9300 . ?
C20 Fe1 1.895(10) . ?
C20 N2 1.376(9) . ?
C20 N3 1.385(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(11) . ?
C21 N2 1.381(10) . ?
C22 H22 0.9300 . ?
C22 N3 1.380(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 N3 1.485(10) . ?
C24 Fe1 1.949(9) . ?
C24 N5 1.398(10) . ?
C24 N6 1.331(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.313(11) . ?
C25 N5 1.391(11) . ?
C26 H26 0.9300 . ?
C26 N6 1.404(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 N6 1.464(10) . ?
C28 Fe1 1.948(10) . ?
C28 N8 1.386(10) . ?
C28 N11 1.340(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 N11 1.482(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.340(12) . ?
C30 N11 1.369(11) . ?
C31 H31 0.9300 . ?
C31 N8 1.374(12) . ?
C32 Fe1 1.931(10) . ?
C32 N9 1.408(10) . ?
C32 N10 1.349(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.342(12) . ?
C33 N9 1.359(11) . ?
C34 H34 0.9300 . ?
C34 N10 1.407(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 N10 1.492(10) . ?
C36 C37 1.380(11) . ?
C36 N7 1.333(11) . ?
C36 N8 1.401(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(12) . ?
C38 C39 1.413(12) . ?
C38 N12 1.415(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(11) . ?
C40 N7 1.337(11) . ?
C40 N9 1.391(11) . ?
C41 C42 1.379(12) . ?
C41 C46 1.346(11) . ?
C41 N12 1.424(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(12) . ?
C44 C45 1.370(12) . ?
C44 O3 1.393(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.408(12) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 O3 1.404(11) . ?
C48 C49 1.387(12) . ?
C48 C53 1.360(12) . ?
C48 N12 1.423(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.367(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.400(14) . ?
C51 C52 1.362(12) . ?
C51 O4 1.354(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(12) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 O4 1.427(13) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 O2 1.372(13) . ?
F1 P1 1.548(8) . ?
F2 P1 1.584(10) . ?
F3 P1 1.486(8) . ?
F4 P1 1.541(8) . ?
F5 P1 1.540(9) . ?
F6 P1 1.581(8) . ?
F7 P2 1.611(11) . ?
F8 P2 1.491(8) . ?
F9 P2 1.537(8) . ?
F10 P2 1.523(9) . ?
F11 P2 1.567(8) . ?
F12 P2 1.580(7) . ?
Fe1 N4 1.923(6) . ?
Fe1 N7 1.924(7) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 118.2(10) . . ?
C3 C2 O1 124.8(11) . . ?
O1 C2 C7 116.9(10) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(10) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(10) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 119.2(10) . . ?
C4 C5 N1 121.9(10) . . ?
C6 C5 N1 118.8(10) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.3(11) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 H7 118.6 . . ?
C6 C7 C2 122.9(10) . . ?
C6 C7 H7 118.6 . . ?
C9 C8 C13 119.5(10) . . ?
C9 C8 N1 119.1(10) . . ?
C13 C8 N1 121.3(10) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(11) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(12) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 121.6(12) . . ?
C10 C11 O2 122.8(13) . . ?
C12 C11 O2 115.7(13) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(12) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.7(11) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C15 C16 117.5(7) . . ?
N1 C15 C16 121.1(8) . . ?
N1 C15 C19 121.4(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 N5 127.3(9) . . ?
N4 C17 C16 123.8(8) . . ?
N4 C17 N5 108.9(7) . . ?
C19 C18 N2 128.1(8) . . ?
N4 C18 C19 124.3(8) . . ?
N4 C18 N2 107.7(7) . . ?
C15 C19 H19 120.7 . . ?
C18 C19 C15 118.7(8) . . ?
C18 C19 H19 120.7 . . ?
N2 C20 Fe1 117.1(6) . . ?
N2 C20 N3 100.0(7) . . ?
N3 C20 Fe1 142.9(7) . . ?
C22 C21 H21 128.2 . . ?
C22 C21 N2 103.6(8) . . ?
N2 C21 H21 128.2 . . ?
C21 C22 H22 126.1 . . ?
C21 C22 N3 107.7(9) . . ?
N3 C22 H22 126.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
N5 C24 Fe1 113.4(6) . . ?
N6 C24 Fe1 142.6(7) . . ?
N6 C24 N5 103.8(8) . . ?
C26 C25 H25 126.3 . . ?
C26 C25 N5 107.3(9) . . ?
N5 C25 H25 126.3 . . ?
C25 C26 H26 126.3 . . ?
C25 C26 N6 107.4(9) . . ?
N6 C26 H26 126.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
N8 C28 Fe1 115.0(7) . . ?
N11 C28 Fe1 144.8(7) . . ?
N11 C28 N8 100.2(8) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
C31 C30 H30 126.2 . . ?
C31 C30 N11 107.6(10) . . ?
N11 C30 H30 126.2 . . ?
C30 C31 H31 127.9 . . ?
C30 C31 N8 104.2(9) . . ?
N8 C31 H31 127.9 . . ?
N9 C32 Fe1 114.9(7) . . ?
N10 C32 Fe1 144.6(8) . . ?
N10 C32 N9 100.4(8) . . ?
C34 C33 H33 125.5 . . ?
C34 C33 N9 109.0(9) . . ?
N9 C33 H33 125.5 . . ?
C33 C34 H34 128.1 . . ?
C33 C34 N10 103.7(10) . . ?
N10 C34 H34 128.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C35 H35A 109.5 . . ?
N10 C35 H35B 109.5 . . ?
N10 C35 H35C 109.5 . . ?
C37 C36 N8 125.4(9) . . ?
N7 C36 C37 124.8(9) . . ?
N7 C36 N8 109.7(8) . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.4(9) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 C39 120.8(8) . . ?
C37 C38 N12 122.1(8) . . ?
N12 C38 C39 117.0(8) . . ?
C38 C39 H39 121.7 . . ?
C40 C39 C38 116.6(9) . . ?
C40 C39 H39 121.7 . . ?
N7 C40 C39 123.3(9) . . ?
N7 C40 N9 110.6(8) . . ?
N9 C40 C39 126.1(10) . . ?
C42 C41 N12 120.1(9) . . ?
C46 C41 C42 119.0(9) . . ?
C46 C41 N12 120.8(9) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.7(9) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 O3 115.8(9) . . ?
C45 C44 C43 121.1(9) . . ?
C45 C44 O3 123.0(9) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.1(9) . . ?
C46 C45 H45 121.0 . . ?
C41 C46 C45 122.2(9) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
C49 C48 N12 120.3(10) . . ?
C53 C48 C49 118.6(9) . . ?
C53 C48 N12 121.1(9) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(10) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(10) . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.7(10) . . ?
O4 C51 C50 115.7(10) . . ?
O4 C51 C52 126.6(11) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(10) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C52 121.2(10) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C54 H54A 109.5 . . ?
O4 C54 H54B 109.5 . . ?
O4 C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
C20 Fe1 C24 157.1(4) . . ?
C20 Fe1 C28 94.4(4) . . ?
C20 Fe1 C32 91.3(4) . . ?
C20 Fe1 N4 78.0(3) . . ?
C20 Fe1 N7 102.8(3) . . ?
C28 Fe1 C24 88.8(4) . . ?
C32 Fe1 C24 94.4(4) . . ?
C32 Fe1 C28 157.4(4) . . ?
N4 Fe1 C24 79.1(3) . . ?
N4 Fe1 C28 99.3(4) . . ?
N4 Fe1 C32 103.3(4) . . ?
N4 Fe1 N7 177.6(4) . . ?
N7 Fe1 C24 100.0(3) . . ?
N7 Fe1 C28 78.4(4) . . ?
N7 Fe1 C32 79.0(4) . . ?
C8 N1 C5 115.6(7) . . ?
C15 N1 C5 120.6(7) . . ?
C15 N1 C8 123.1(8) . . ?
C20 N2 C18 115.2(7) . . ?
C20 N2 C21 115.8(7) . . ?
C21 N2 C18 129.0(7) . . ?
C20 N3 C23 124.4(8) . . ?
C22 N3 C20 112.9(7) . . ?
C22 N3 C23 122.6(8) . . ?
C17 N4 C18 116.6(7) . . ?
C17 N4 Fe1 121.5(6) . . ?
C18 N4 Fe1 122.0(6) . . ?
C17 N5 C24 117.0(8) . . ?
C25 N5 C17 133.0(8) . . ?
C25 N5 C24 110.0(7) . . ?
C24 N6 C26 111.4(8) . . ?
C24 N6 C27 124.2(8) . . ?
C26 N6 C27 124.4(8) . . ?
C36 N7 C40 117.9(8) . . ?
C36 N7 Fe1 121.5(7) . . ?
C40 N7 Fe1 120.6(6) . . ?
C28 N8 C36 115.4(9) . . ?
C31 N8 C28 114.1(8) . . ?
C31 N8 C36 130.1(8) . . ?
C33 N9 C32 112.0(8) . . ?
C33 N9 C40 133.3(9) . . ?
C40 N9 C32 114.8(8) . . ?
C32 N10 C34 114.9(8) . . ?
C32 N10 C35 122.7(9) . . ?
C34 N10 C35 122.4(9) . . ?
C28 N11 C29 123.3(8) . . ?
C28 N11 C30 113.9(8) . . ?
C30 N11 C29 122.5(9) . . ?
C38 N12 C41 122.3(7) . . ?
C38 N12 C48 120.0(7) . . ?
C48 N12 C41 117.6(7) . . ?
C2 O1 C1 118.3(9) . . ?
C55 O2 C11 118.9(12) . . ?
C44 O3 C47 117.9(8) . . ?
C51 O4 C54 116.4(9) . . ?
F1 P1 F2 87.1(6) . . ?
F1 P1 F6 88.1(5) . . ?
F3 P1 F1 90.0(6) . . ?
F3 P1 F2 90.4(7) . . ?
F3 P1 F4 93.3(6) . . ?
F3 P1 F5 97.0(7) . . ?
F3 P1 F6 175.8(6) . . ?
F4 P1 F1 175.4(7) . . ?
F4 P1 F2 89.7(6) . . ?
F4 P1 F6 88.4(5) . . ?
F5 P1 F1 95.4(6) . . ?
F5 P1 F2 172.2(6) . . ?
F5 P1 F4 87.5(6) . . ?
F5 P1 F6 86.9(5) . . ?
F6 P1 F2 85.8(5) . . ?
F8 P2 F7 86.3(7) . . ?
F8 P2 F9 91.6(5) . . ?
F8 P2 F10 98.1(8) . . ?
F8 P2 F11 172.8(7) . . ?
F8 P2 F12 92.3(5) . . ?
F9 P2 F7 89.3(6) . . ?
F9 P2 F11 89.6(5) . . ?
F9 P2 F12 173.9(7) . . ?
F10 P2 F7 175.6(7) . . ?
F10 P2 F9 91.0(6) . . ?
F10 P2 F11 88.9(6) . . ?
F10 P2 F12 93.1(5) . . ?
F11 P2 F7 86.7(6) . . ?
F11 P2 F12 86.0(4) . . ?
F12 P2 F7 86.2(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
C2 C3 C4 C5 -2.2(15) . . . . ?
C3 C2 C7 C6 -4.5(16) . . . . ?
C3 C2 O1 C1 15.5(15) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C3 C4 C5 N1 175.5(8) . . . . ?
C4 C5 C6 C7 0.8(14) . . . . ?
C4 C5 N1 C8 -119.3(10) . . . . ?
C4 C5 N1 C15 69.9(12) . . . . ?
C5 C6 C7 C2 1.8(16) . . . . ?
C6 C5 N1 C8 56.8(12) . . . . ?
C6 C5 N1 C15 -114.0(10) . . . . ?
C7 C2 C3 C4 4.6(15) . . . . ?
C7 C2 O1 C1 -168.2(10) . . . . ?
C8 C9 C10 C11 0.5(17) . . . . ?
C9 C8 C13 C12 0.8(17) . . . . ?
C9 C8 N1 C5 67.1(12) . . . . ?
C9 C8 N1 C15 -122.4(10) . . . . ?
C9 C10 C11 C12 0.1(19) . . . . ?
C9 C10 C11 O2 -178.0(9) . . . . ?
C10 C11 C12 C13 -0.2(19) . . . . ?
C10 C11 O2 C55 -5.1(19) . . . . ?
C11 C12 C13 C8 -0.3(17) . . . . ?
C12 C11 O2 C55 176.7(12) . . . . ?
C13 C8 C9 C10 -0.9(16) . . . . ?
C13 C8 N1 C5 -108.4(11) . . . . ?
C13 C8 N1 C15 62.1(13) . . . . ?
C15 C16 C17 N4 0.0(15) . . . . ?
C15 C16 C17 N5 178.7(9) . . . . ?
C16 C15 C19 C18 0.9(14) . . . . ?
C16 C15 N1 C5 -173.8(9) . . . . ?
C16 C15 N1 C8 16.2(14) . . . . ?
C16 C17 N4 C18 0.6(14) . . . . ?
C16 C17 N4 Fe1 -178.5(7) . . . . ?
C16 C17 N5 C24 177.5(9) . . . . ?
C16 C17 N5 C25 -5.2(17) . . . . ?
C19 C15 C16 C17 -0.7(14) . . . . ?
C19 C15 N1 C5 3.8(14) . . . . ?
C19 C15 N1 C8 -166.3(9) . . . . ?
C19 C18 N2 C20 -178.6(9) . . . . ?
C19 C18 N2 C21 -0.6(17) . . . . ?
C19 C18 N4 C17 -0.4(14) . . . . ?
C19 C18 N4 Fe1 178.7(7) . . . . ?
C21 C22 N3 C20 0.9(12) . . . . ?
C21 C22 N3 C23 176.8(9) . . . . ?
C22 C21 N2 C18 -176.8(9) . . . . ?
C22 C21 N2 C20 1.1(12) . . . . ?
C25 C26 N6 C24 0.8(13) . . . . ?
C25 C26 N6 C27 -178.3(10) . . . . ?
C26 C25 N5 C17 -178.6(10) . . . . ?
C26 C25 N5 C24 -1.2(12) . . . . ?
C30 C31 N8 C28 -1.3(13) . . . . ?
C30 C31 N8 C36 -174.0(9) . . . . ?
C31 C30 N11 C28 -0.1(13) . . . . ?
C31 C30 N11 C29 173.5(9) . . . . ?
C33 C34 N10 C32 0.3(13) . . . . ?
C33 C34 N10 C35 179.2(9) . . . . ?
C34 C33 N9 C32 -1.5(13) . . . . ?
C34 C33 N9 C40 178.4(10) . . . . ?
C36 C37 C38 C39 2.8(14) . . . . ?
C36 C37 C38 N12 -177.0(8) . . . . ?
C37 C36 N7 C40 -0.4(15) . . . . ?
C37 C36 N7 Fe1 176.4(7) . . . . ?
C37 C36 N8 C28 -175.0(9) . . . . ?
C37 C36 N8 C31 -2.4(17) . . . . ?
C37 C38 C39 C40 -1.7(14) . . . . ?
C37 C38 N12 C41 -19.7(13) . . . . ?
C37 C38 N12 C48 162.5(9) . . . . ?
C38 C39 C40 N7 -0.6(14) . . . . ?
C38 C39 C40 N9 179.5(9) . . . . ?
C39 C38 N12 C41 160.6(9) . . . . ?
C39 C38 N12 C48 -17.2(12) . . . . ?
C39 C40 N7 C36 1.7(14) . . . . ?
C39 C40 N7 Fe1 -175.2(7) . . . . ?
C39 C40 N9 C32 174.8(8) . . . . ?
C39 C40 N9 C33 -5.2(17) . . . . ?
C41 C42 C43 C44 0.9(15) . . . . ?
C42 C41 C46 C45 1.5(16) . . . . ?
C42 C41 N12 C38 137.8(10) . . . . ?
C42 C41 N12 C48 -44.3(13) . . . . ?
C42 C43 C44 C45 2.3(15) . . . . ?
C42 C43 C44 O3 179.3(8) . . . . ?
C43 C44 C45 C46 -3.5(15) . . . . ?
C43 C44 O3 C47 -174.2(9) . . . . ?
C44 C45 C46 C41 1.6(15) . . . . ?
C45 C44 O3 C47 2.8(14) . . . . ?
C46 C41 C42 C43 -2.7(15) . . . . ?
C46 C41 N12 C38 -43.9(13) . . . . ?
C46 C41 N12 C48 133.9(10) . . . . ?
C48 C49 C50 C51 2.2(15) . . . . ?
C49 C48 C53 C52 0.9(15) . . . . ?
C49 C48 N12 C38 -72.7(11) . . . . ?
C49 C48 N12 C41 109.4(10) . . . . ?
C49 C50 C51 C52 -1.5(15) . . . . ?
C49 C50 C51 O4 179.6(9) . . . . ?
C50 C51 C52 C53 0.5(15) . . . . ?
C50 C51 O4 C54 176.4(9) . . . . ?
C51 C52 C53 C48 -0.2(16) . . . . ?
C52 C51 O4 C54 -2.4(15) . . . . ?
C53 C48 C49 C50 -1.9(15) . . . . ?
C53 C48 N12 C38 109.7(10) . . . . ?
C53 C48 N12 C41 -68.2(12) . . . . ?
Fe1 C20 N2 C18 -1.3(11) . . . . ?
Fe1 C20 N2 C21 -179.5(7) . . . . ?
Fe1 C20 N3 C22 178.1(10) . . . . ?
Fe1 C20 N3 C23 2.4(19) . . . . ?
Fe1 C24 N5 C17 3.2(10) . . . . ?
Fe1 C24 N5 C25 -174.7(7) . . . . ?
Fe1 C24 N6 C26 173.0(10) . . . . ?
Fe1 C24 N6 C27 -7.9(18) . . . . ?
Fe1 C28 N8 C31 -177.2(7) . . . . ?
Fe1 C28 N8 C36 -3.5(10) . . . . ?
Fe1 C28 N11 C29 3.4(19) . . . . ?
Fe1 C28 N11 C30 176.9(10) . . . . ?
Fe1 C32 N9 C33 -176.4(7) . . . . ?
Fe1 C32 N9 C40 3.6(10) . . . . ?
Fe1 C32 N10 C34 175.8(10) . . . . ?
Fe1 C32 N10 C35 -3.2(19) . . . . ?
N1 C5 C6 C7 -175.4(8) . . . . ?
N1 C8 C9 C10 -176.5(9) . . . . ?
N1 C8 C13 C12 176.3(9) . . . . ?
N1 C15 C16 C17 177.0(8) . . . . ?
N1 C15 C19 C18 -176.8(8) . . . . ?
N2 C18 C19 C15 179.9(9) . . . . ?
N2 C18 N4 C17 179.4(8) . . . . ?
N2 C18 N4 Fe1 -1.5(10) . . . . ?
N2 C20 Fe1 C24 -1.0(16) . . . . ?
N2 C20 Fe1 C28 -98.3(8) . . . . ?
N2 C20 Fe1 C32 103.6(8) . . . . ?
N2 C20 Fe1 N4 0.3(7) . . . . ?
N2 C20 Fe1 N7 -177.3(7) . . . . ?
N2 C20 N3 C22 -0.2(11) . . . . ?
N2 C20 N3 C23 -176.0(9) . . . . ?
N2 C21 C22 N3 -1.1(12) . . . . ?
N3 C20 Fe1 C24 -179.1(10) . . . . ?
N3 C20 Fe1 C28 83.5(13) . . . . ?
N3 C20 Fe1 C32 -74.6(13) . . . . ?
N3 C20 Fe1 N4 -177.9(13) . . . . ?
N3 C20 Fe1 N7 4.5(14) . . . . ?
N3 C20 N2 C18 177.6(8) . . . . ?
N3 C20 N2 C21 -0.6(11) . . . . ?
N4 C17 N5 C24 -3.6(12) . . . . ?
N4 C17 N5 C25 173.7(10) . . . . ?
N4 C18 C19 C15 -0.4(14) . . . . ?
N4 C18 N2 C20 1.7(11) . . . . ?
N4 C18 N2 C21 179.6(9) . . . . ?
N5 C17 N4 C18 -178.4(8) . . . . ?
N5 C17 N4 Fe1 2.5(11) . . . . ?
N5 C24 N6 C26 -1.5(11) . . . . ?
N5 C24 N6 C27 177.6(9) . . . . ?
N5 C25 C26 N6 0.2(12) . . . . ?
N6 C24 N5 C17 179.5(8) . . . . ?
N6 C24 N5 C25 1.6(11) . . . . ?
N7 C36 C37 C38 -1.8(15) . . . . ?
N7 C36 N8 C28 3.4(12) . . . . ?
N7 C36 N8 C31 176.0(10) . . . . ?
N7 C40 N9 C32 -5.1(11) . . . . ?
N7 C40 N9 C33 175.0(10) . . . . ?
N8 C28 N11 C29 -174.2(8) . . . . ?
N8 C28 N11 C30 -0.7(11) . . . . ?
N8 C36 C37 C38 176.4(9) . . . . ?
N8 C36 N7 C40 -178.8(8) . . . . ?
N8 C36 N7 Fe1 -2.0(11) . . . . ?
N9 C32 N10 C34 -1.1(11) . . . . ?
N9 C32 N10 C35 180.0(8) . . . . ?
N9 C33 C34 N10 0.7(13) . . . . ?
N9 C40 N7 C36 -178.4(8) . . . . ?
N9 C40 N7 Fe1 4.7(11) . . . . ?
N10 C32 N9 C33 1.6(11) . . . . ?
N10 C32 N9 C40 -178.4(8) . . . . ?
N11 C28 N8 C31 1.2(11) . . . . ?
N11 C28 N8 C36 175.0(8) . . . . ?
N11 C30 C31 N8 0.8(12) . . . . ?
N12 C38 C39 C40 178.1(8) . . . . ?
N12 C41 C42 C43 175.6(9) . . . . ?
N12 C41 C46 C45 -176.8(8) . . . . ?
N12 C48 C49 C50 -179.5(8) . . . . ?
N12 C48 C53 C52 178.5(8) . . . . ?
O1 C2 C3 C4 -179.2(9) . . . . ?
O1 C2 C7 C6 178.9(9) . . . . ?
O2 C11 C12 C13 178.1(10) . . . . ?
O3 C44 C45 C46 179.7(8) . . . . ?
O4 C51 C52 C53 179.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.006 0.000 0.223 15.5 0.9 ?
2 -0.006 -0.000 0.777 15.5 0.9 ?
3 0.081 0.094 0.475 10.9 0.6 ?
4 -0.060 0.286 0.141 18.1 1.0 ?
5 -0.034 0.448 0.719 32.6 1.8 ?
6 0.034 0.552 0.281 32.6 1.7 ?
7 0.060 0.714 0.859 18.1 0.8 ?
8 -0.081 0.906 0.525 10.9 0.6 ?
9 0.382 0.308 0.832 10.4 0.7 ?
10 0.474 0.387 0.406 27.4 1.1 ?
11 0.526 0.613 0.594 27.4 0.9 ?
12 0.618 0.692 0.168 10.4 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_ag_sp_53r1_a
_database_code_depnum_ccdc_archive 'CCDC 2070990'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta'
;Lund University 
Sweden
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_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         'C41 H39 Fe N11 O4, 2(F6 P)'
_chemical_formula_sum            'C41 H39 F12 Fe N11 O4 P2'
_chemical_formula_weight         1095.62
_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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9020(9)
_cell_length_b                   11.0376(8)
_cell_length_c                   39.830(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.190(8)
_cell_angle_gamma                90
_cell_volume                     4780.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.2920
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2130
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3561
_reflns_number_total             8387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1165
_refine_ls_restrained_S_all      1.015
_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)+(0.1668P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C39-C40
 1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C40, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.29700(12) 0.36588(11) 0.59500(3) 0.0379(5) Uani 1 1 d . . . . .
O1 O 0.1194(7) 0.5406(7) 0.43262(19) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.2973(7) 0.6388(6) 0.44204(16) 0.0551(19) Uani 1 1 d . . . . .
H2 H 0.286397 0.653033 0.421322 0.083 Uiso 1 1 calc R U . . .
O3 O 0.7409(9) -0.1698(9) 0.7866(2) 0.107(3) Uani 1 1 d . . . . .
O4 O 0.0889(12) 0.2390(13) 0.8403(4) 0.167(5) Uani 1 1 d . U . . .
N1 N 0.2680(7) 0.4296(6) 0.55083(18) 0.0349(18) Uani 1 1 d . . . . .
N2 N 0.4323(7) 0.5486(6) 0.5651(2) 0.0381(19) Uani 1 1 d . . . . .
N3 N 0.5274(8) 0.5290(7) 0.6129(2) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.1160(7) 0.2957(7) 0.5450(2) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.0847(7) 0.1765(7) 0.5867(2) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.4744(7) 0.1840(6) 0.56361(18) 0.0397(19) Uani 1 1 d . . . . .
N7 N 0.4562(7) 0.1751(7) 0.61697(19) 0.042(2) Uani 1 1 d . . . . .
N8 N 0.3233(6) 0.2990(6) 0.63945(16) 0.0281(16) Uani 1 1 d . . . . .
N9 N 0.1792(7) 0.4303(6) 0.65318(19) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.1064(7) 0.5600(6) 0.61694(18) 0.041(2) Uani 1 1 d . . . . .
N11 N 0.3881(8) 0.1635(8) 0.7370(2) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.2111(11) 0.5671(8) 0.4511(3) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2328(9) 0.5184(8) 0.4858(2) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3280(9) 0.5635(8) 0.5074(2) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.381514 0.624525 0.500133 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3434(9) 0.5168(8) 0.5404(2) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.1791(8) 0.3859(8) 0.5295(2) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.1573(8) 0.4292(8) 0.4968(2) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.091708 0.397721 0.482380 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5276(10) 0.6275(9) 0.5648(3) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.547040 0.679101 0.546851 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5891(10) 0.6172(9) 0.5953(3) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.660231 0.661138 0.603315 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5688(9) 0.4905(9) 0.6473(3) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.602975 0.408480 0.646650 0.081 Uiso 1 1 calc R U . . .
H9B H 0.498844 0.490961 0.661417 0.081 Uiso 1 1 calc R U . . .
H9C H 0.632134 0.546415 0.656716 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4310(9) 0.4816(8) 0.5953(2) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.0186(9) 0.2260(10) 0.5338(3) 0.048(3) Uani 1 1 d . . . . .
H11 H -0.026566 0.230206 0.512474 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0004(10) 0.1484(10) 0.5598(3) 0.058(3) Uani 1 1 d . . . . .
H12 H -0.060831 0.086320 0.559629 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1012(11) 0.1055(9) 0.6165(3) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.033331 0.047639 0.617165 0.094 Uiso 1 1 calc R U . . .
H13B H 0.102498 0.158676 0.636185 0.094 Uiso 1 1 calc R U . . .
H13C H 0.179275 0.061416 0.616539 0.094 Uiso 1 1 calc R U . . .
C14 C 0.1566(8) 0.2669(8) 0.5782(2) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.0918(9) 0.6386(8) 0.5867(3) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.170714 0.645201 0.576552 0.077 Uiso 1 1 calc R U . . .
H15B H 0.064675 0.719366 0.593248 0.077 Uiso 1 1 calc R U . . .
H15C H 0.030352 0.603279 0.570388 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1862(8) 0.4690(8) 0.6197(2) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.0470(9) 0.5810(10) 0.6464(3) 0.052(3) Uani 1 1 d . . . . .
H17 H -0.013040 0.641408 0.649706 0.062 Uiso 1 1 calc R U . . .
C18 C 0.0916(8) 0.4990(8) 0.6690(2) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.068370 0.489245 0.691384 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4123(8) 0.2350(7) 0.5877(2) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.4555(10) 0.2148(9) 0.5284(2) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.376639 0.181660 0.519180 0.090 Uiso 1 1 calc R U . . .
H20B H 0.522197 0.180609 0.516140 0.090 Uiso 1 1 calc R U . . .
H20C H 0.454756 0.303157 0.525842 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5517(9) 0.0942(8) 0.5762(2) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.603646 0.045337 0.563629 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5405(9) 0.0881(8) 0.6095(3) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.582712 0.034164 0.624902 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4006(8) 0.2103(8) 0.6459(2) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.4313(8) 0.1593(8) 0.6788(2) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.492146 0.098364 0.682824 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3630(9) 0.2079(8) 0.7047(2) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.2768(9) 0.2963(9) 0.6970(2) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.228357 0.326469 0.713999 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2607(8) 0.3401(9) 0.6658(2) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.4793(10) 0.0833(9) 0.7464(2) 0.043(3) Uani 1 1 d . . . . .
C29 C 0.4594(10) -0.0443(10) 0.7416(2) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.386101 -0.071968 0.729703 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5475(11) -0.1289(12) 0.7544(3) 0.067(3) Uani 1 1 d . . . . .
H30 H 0.535032 -0.213078 0.750557 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6514(13) -0.0888(13) 0.7725(3) 0.074(4) Uani 1 1 d . . . . .
C32 C 0.6730(11) 0.0350(12) 0.7773(3) 0.071(4) Uani 1 1 d . . . . .
H32 H 0.745740 0.061918 0.789687 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5889(12) 0.1167(11) 0.7642(3) 0.076(4) Uani 1 1 d . . . . .
H33 H 0.605761 0.200565 0.767360 0.092 Uiso 1 1 calc R U . . .
C34 C 0.7045(15) -0.2952(14) 0.7896(5) 0.148(8) Uani 1 1 d . . . . .
H34A H 0.709263 -0.335810 0.767859 0.221 Uiso 1 1 calc R U . . .
H34B H 0.619874 -0.299030 0.796320 0.221 Uiso 1 1 calc R U . . .
H34C H 0.759640 -0.335541 0.806618 0.221 Uiso 1 1 calc R U . . .
C35 C 0.3155(10) 0.2067(11) 0.7635(3) 0.067(3) Uani 1 1 d . . . . .
C36 C 0.2115(14) 0.1393(14) 0.7686(4) 0.106(4) Uani 1 1 d . U . . .
H36 H 0.195778 0.075314 0.752966 0.127 Uiso 1 1 calc R U . . .
C37 C 0.1253(16) 0.1490(15) 0.7929(4) 0.118(4) Uani 1 1 d . U . . .
H37 H 0.048820 0.108554 0.794256 0.142 Uiso 1 1 calc R U . . .
C38 C 0.1780(12) 0.2272(12) 0.8129(3) 0.082(3) Uani 1 1 d . U . . .
C39 C 0.2729(12) 0.3067(13) 0.8128(4) 0.094(4) Uani 1 1 d D U . . .
H39 H 0.286004 0.367089 0.829649 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3476(13) 0.2951(14) 0.7874(4) 0.102(4) Uani 1 1 d D U . . .
H40 H 0.418371 0.344554 0.786027 0.122 Uiso 1 1 calc R U . . .
C41 C 0.1239(12) 0.3225(12) 0.8670(3) 0.091(4) Uani 1 1 d . U . . .
H41A H 0.189586 0.375441 0.859989 0.136 Uiso 1 1 calc R U . . .
H41B H 0.153333 0.277326 0.887142 0.136 Uiso 1 1 calc R U . . .
H41C H 0.052613 0.371698 0.871919 0.136 Uiso 1 1 calc R U . . .
P2 P 0.2548(3) -0.0887(3) 0.53076(8) 0.0606(9) Uani 1 1 d . . . . .
F7 F 0.3053(6) -0.2070(6) 0.55018(16) 0.082(2) Uani 1 1 d . . . . .
F8 F 0.2433(5) -0.1611(6) 0.49632(16) 0.0763(19) Uani 1 1 d . . . . .
F9 F 0.2700(6) -0.0147(6) 0.56443(18) 0.087(2) Uani 1 1 d . . . . .
F10 F 0.3956(6) -0.0528(6) 0.5238(2) 0.096(2) Uani 1 1 d . . . . .
F11 F 0.2115(7) 0.0302(6) 0.5125(2) 0.106(3) Uani 1 1 d . . . . .
F12 F 0.1214(6) -0.1247(6) 0.53795(17) 0.082(2) Uani 1 1 d . . . . .
P1 P 0.8057(4) -0.1054(3) 0.65652(11) 0.0879(13) Uani 1 1 d . . . . .
F1 F 0.7319(7) -0.1307(6) 0.6223(2) 0.108(3) Uani 1 1 d . . . . .
F2 F 0.9315(7) -0.1401(7) 0.6418(3) 0.130(3) Uani 1 1 d . . . . .
F3 F 0.7911(10) -0.2424(8) 0.6670(3) 0.161(4) Uani 1 1 d . . . . .
F4 F 0.8736(9) -0.0765(10) 0.6905(3) 0.170(5) Uani 1 1 d . . . . .
F5 F 0.6818(7) -0.0651(8) 0.67120(19) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.8237(6) 0.0297(6) 0.6447(2) 0.100(3) 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
Fe1 N1 1.899(7) . ?
Fe1 N8 1.920(7) . ?
Fe1 C10 1.940(10) . ?
Fe1 C14 1.958(9) . ?
Fe1 C16 1.975(9) . ?
Fe1 C19 1.951(8) . ?
O1 C1 1.232(11) . ?
O2 H2 0.8400 . ?
O2 C1 1.299(11) . ?
O3 C31 1.411(14) . ?
O3 C34 1.446(17) . ?
O4 C38 1.519(17) . ?
O4 C41 1.436(16) . ?
N1 C4 1.351(11) . ?
N1 C5 1.332(11) . ?
N2 C4 1.377(11) . ?
N2 C7 1.357(12) . ?
N2 C10 1.413(12) . ?
N3 C8 1.399(12) . ?
N3 C9 1.473(12) . ?
N3 C10 1.327(11) . ?
N4 C5 1.380(12) . ?
N4 C11 1.360(12) . ?
N4 C14 1.402(11) . ?
N5 C12 1.398(12) . ?
N5 C13 1.422(12) . ?
N5 C14 1.328(11) . ?
N6 C19 1.338(10) . ?
N6 C20 1.445(11) . ?
N6 C21 1.372(11) . ?
N7 C19 1.395(11) . ?
N7 C22 1.377(11) . ?
N7 C23 1.397(11) . ?
N8 C23 1.305(10) . ?
N8 C27 1.368(10) . ?
N9 C16 1.407(11) . ?
N9 C18 1.404(11) . ?
N9 C27 1.402(11) . ?
N10 C15 1.483(11) . ?
N10 C16 1.328(11) . ?
N10 C17 1.400(11) . ?
N11 C25 1.386(11) . ?
N11 C28 1.364(12) . ?
N11 C35 1.443(13) . ?
C1 C2 1.487(13) . ?
C2 C3 1.392(13) . ?
C2 C6 1.376(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(12) . ?
C5 C6 1.391(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.350(14) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(14) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.344(13) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.342(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.442(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.420(13) . ?
C25 C26 1.374(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.334(12) . ?
C28 C29 1.436(13) . ?
C28 C33 1.393(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(16) . ?
C31 C32 1.397(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(15) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.384(17) . ?
C35 C40 1.391(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.40(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.281(18) . ?
C38 C39 1.356(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.349(14) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P2 F7 1.595(7) . ?
P2 F8 1.584(7) . ?
P2 F9 1.569(7) . ?
P2 F10 1.629(7) . ?
P2 F11 1.558(7) . ?
P2 F12 1.554(7) . ?
P1 F1 1.557(8) . ?
P1 F2 1.576(9) . ?
P1 F3 1.580(9) . ?
P1 F4 1.527(9) . ?
P1 F5 1.575(8) . ?
P1 F6 1.580(7) . ?

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
N1 Fe1 N8 178.7(3) . . ?
N1 Fe1 C10 80.6(4) . . ?
N1 Fe1 C14 79.5(4) . . ?
N1 Fe1 C16 100.5(3) . . ?
N1 Fe1 C19 101.6(3) . . ?
N8 Fe1 C10 100.7(4) . . ?
N8 Fe1 C14 99.2(4) . . ?
N8 Fe1 C16 79.5(3) . . ?
N8 Fe1 C19 78.4(3) . . ?
C10 Fe1 C14 159.9(4) . . ?
C10 Fe1 C16 96.0(4) . . ?
C10 Fe1 C19 89.8(4) . . ?
C14 Fe1 C16 90.0(3) . . ?
C19 Fe1 C14 91.8(4) . . ?
C19 Fe1 C16 157.8(4) . . ?
C1 O2 H2 109.5 . . ?
C31 O3 C34 117.0(12) . . ?
C41 O4 C38 116.0(13) . . ?
C4 N1 Fe1 119.0(6) . . ?
C5 N1 Fe1 121.4(6) . . ?
C5 N1 C4 119.5(8) . . ?
C4 N2 C10 115.2(8) . . ?
C7 N2 C4 131.0(8) . . ?
C7 N2 C10 113.6(8) . . ?
C8 N3 C9 122.7(8) . . ?
C10 N3 C8 113.7(9) . . ?
C10 N3 C9 123.6(9) . . ?
C5 N4 C14 116.9(8) . . ?
C11 N4 C5 131.6(9) . . ?
C11 N4 C14 111.5(8) . . ?
C12 N5 C13 123.5(9) . . ?
C14 N5 C12 110.1(9) . . ?
C14 N5 C13 125.8(9) . . ?
C19 N6 C20 123.6(8) . . ?
C19 N6 C21 111.8(8) . . ?
C21 N6 C20 124.4(8) . . ?
C19 N7 C23 114.5(7) . . ?
C22 N7 C19 110.1(8) . . ?
C22 N7 C23 135.2(8) . . ?
C23 N8 Fe1 121.4(6) . . ?
C23 N8 C27 116.6(7) . . ?
C27 N8 Fe1 121.9(6) . . ?
C18 N9 C16 110.3(7) . . ?
C27 N9 C16 118.5(7) . . ?
C27 N9 C18 131.1(8) . . ?
C16 N10 C15 122.8(8) . . ?
C16 N10 C17 113.3(8) . . ?
C17 N10 C15 123.7(8) . . ?
C25 N11 C35 118.7(8) . . ?
C28 N11 C25 125.1(8) . . ?
C28 N11 C35 116.2(8) . . ?
O1 C1 O2 123.4(10) . . ?
O1 C1 C2 122.5(10) . . ?
O2 C1 C2 114.1(9) . . ?
C3 C2 C1 120.5(9) . . ?
C6 C2 C1 119.8(9) . . ?
C6 C2 C3 119.7(8) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
N1 C4 N2 111.9(8) . . ?
N1 C4 C3 121.0(9) . . ?
N2 C4 C3 127.1(9) . . ?
N1 C5 N4 109.9(8) . . ?
N1 C5 C6 122.6(9) . . ?
N4 C5 C6 127.5(9) . . ?
C2 C6 C5 118.6(9) . . ?
C2 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N2 C7 H7 127.3 . . ?
C8 C7 N2 105.5(9) . . ?
C8 C7 H7 127.3 . . ?
N3 C8 H8 126.7 . . ?
C7 C8 N3 106.5(9) . . ?
C7 C8 H8 126.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 Fe1 113.1(6) . . ?
N3 C10 Fe1 146.1(8) . . ?
N3 C10 N2 100.7(8) . . ?
N4 C11 H11 127.4 . . ?
N4 C11 C12 105.2(9) . . ?
C12 C11 H11 127.4 . . ?
N5 C12 H12 125.9 . . ?
C11 C12 N5 108.1(10) . . ?
C11 C12 H12 125.9 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 Fe1 112.4(7) . . ?
N5 C14 Fe1 142.6(8) . . ?
N5 C14 N4 105.0(8) . . ?
N10 C15 H15A 109.5 . . ?
N10 C15 H15B 109.5 . . ?
N10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 Fe1 112.0(6) . . ?
N10 C16 Fe1 144.6(7) . . ?
N10 C16 N9 103.2(7) . . ?
N10 C17 H17 126.8 . . ?
C18 C17 N10 106.5(9) . . ?
C18 C17 H17 126.8 . . ?
N9 C18 H18 126.7 . . ?
C17 C18 N9 106.7(8) . . ?
C17 C18 H18 126.7 . . ?
N6 C19 Fe1 141.6(7) . . ?
N6 C19 N7 103.8(7) . . ?
N7 C19 Fe1 114.3(6) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21 126.3 . . ?
C22 C21 N6 107.4(8) . . ?
C22 C21 H21 126.3 . . ?
N7 C22 H22 126.6 . . ?
C21 C22 N7 106.8(9) . . ?
C21 C22 H22 126.6 . . ?
N7 C23 C24 123.7(8) . . ?
N8 C23 N7 111.0(8) . . ?
N8 C23 C24 125.2(8) . . ?
C23 C24 H24 122.8 . . ?
C25 C24 C23 114.4(8) . . ?
C25 C24 H24 122.8 . . ?
N11 C25 C24 117.6(8) . . ?
C26 C25 N11 123.0(8) . . ?
C26 C25 C24 119.5(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
N8 C27 N9 107.5(8) . . ?
C26 C27 N8 123.7(9) . . ?
C26 C27 N9 128.8(8) . . ?
N11 C28 C29 120.0(9) . . ?
N11 C28 C33 123.2(10) . . ?
C33 C28 C29 116.3(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(12) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 O3 121.7(13) . . ?
C30 C31 C32 120.9(12) . . ?
C32 C31 O3 117.4(13) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(12) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 H33 118.4 . . ?
C32 C33 C28 123.2(12) . . ?
C32 C33 H33 118.4 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N11 115.4(12) . . ?
C36 C35 C40 116.3(13) . . ?
C40 C35 N11 127.4(12) . . ?
C35 C36 H36 114.3 . . ?
C35 C36 C37 131.3(16) . . ?
C37 C36 H36 114.3 . . ?
C36 C37 H37 129.6 . . ?
C38 C37 C36 100.7(16) . . ?
C38 C37 H37 129.6 . . ?
C37 C38 O4 102.8(14) . . ?
C37 C38 C39 138.0(16) . . ?
C39 C38 O4 118.3(13) . . ?
C38 C39 H39 121.9 . . ?
C40 C39 C38 116.3(15) . . ?
C40 C39 H39 121.9 . . ?
C35 C40 H40 121.8 . . ?
C39 C40 C35 116.4(15) . . ?
C39 C40 H40 121.8 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F7 P2 F10 89.2(4) . . ?
F8 P2 F7 90.6(4) . . ?
F8 P2 F10 89.5(4) . . ?
F9 P2 F7 90.0(4) . . ?
F9 P2 F8 178.1(4) . . ?
F9 P2 F10 88.7(4) . . ?
F11 P2 F7 177.1(5) . . ?
F11 P2 F8 91.0(4) . . ?
F11 P2 F9 88.3(4) . . ?
F11 P2 F10 88.4(4) . . ?
F12 P2 F7 89.8(4) . . ?
F12 P2 F8 90.8(4) . . ?
F12 P2 F9 91.0(4) . . ?
F12 P2 F10 178.9(5) . . ?
F12 P2 F11 92.6(4) . . ?
F1 P1 F2 92.3(6) . . ?
F1 P1 F3 90.2(5) . . ?
F1 P1 F5 88.5(5) . . ?
F1 P1 F6 88.7(4) . . ?
F2 P1 F3 88.4(6) . . ?
F2 P1 F6 89.4(5) . . ?
F3 P1 F6 177.5(6) . . ?
F4 P1 F1 177.4(6) . . ?
F4 P1 F2 90.1(6) . . ?
F4 P1 F3 91.1(6) . . ?
F4 P1 F5 89.2(6) . . ?
F4 P1 F6 90.2(6) . . ?
F5 P1 F2 177.6(5) . . ?
F5 P1 F3 93.8(6) . . ?
F5 P1 F6 88.4(4) . . ?

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 N1 C4 N2 -1.3(9) . . . . ?
Fe1 N1 C4 C3 177.7(6) . . . . ?
Fe1 N1 C5 N4 1.5(10) . . . . ?
Fe1 N1 C5 C6 -178.7(6) . . . . ?
Fe1 N8 C23 N7 -0.2(10) . . . . ?
Fe1 N8 C23 C24 176.2(7) . . . . ?
Fe1 N8 C27 N9 1.7(10) . . . . ?
Fe1 N8 C27 C26 -179.7(7) . . . . ?
O1 C1 C2 C3 -170.9(9) . . . . ?
O1 C1 C2 C6 8.2(14) . . . . ?
O2 C1 C2 C3 9.5(13) . . . . ?
O2 C1 C2 C6 -171.3(8) . . . . ?
O3 C31 C32 C33 -179.8(11) . . . . ?
O4 C38 C39 C40 -178.2(13) . . . . ?
N1 C5 C6 C2 1.7(13) . . . . ?
N2 C7 C8 N3 0.9(10) . . . . ?
N4 C5 C6 C2 -178.5(8) . . . . ?
N4 C11 C12 N5 1.9(10) . . . . ?
N6 C21 C22 N7 -0.2(10) . . . . ?
N7 C23 C24 C25 -179.7(8) . . . . ?
N8 C23 C24 C25 4.3(13) . . . . ?
N10 C17 C18 N9 1.0(11) . . . . ?
N11 C25 C26 C27 176.6(9) . . . . ?
N11 C28 C29 C30 -173.2(9) . . . . ?
N11 C28 C33 C32 171.3(11) . . . . ?
N11 C35 C36 C37 175.4(15) . . . . ?
N11 C35 C40 C39 -170.0(11) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C1 C2 C6 C5 -179.5(8) . . . . ?
C2 C3 C4 N1 0.3(13) . . . . ?
C2 C3 C4 N2 179.3(8) . . . . ?
C3 C2 C6 C5 -0.3(13) . . . . ?
C4 N1 C5 N4 178.1(7) . . . . ?
C4 N1 C5 C6 -2.1(13) . . . . ?
C4 N2 C7 C8 -176.4(9) . . . . ?
C4 N2 C10 Fe1 -3.0(10) . . . . ?
C4 N2 C10 N3 177.6(7) . . . . ?
C5 N1 C4 N2 -178.0(7) . . . . ?
C5 N1 C4 C3 1.0(12) . . . . ?
C5 N4 C11 C12 177.4(9) . . . . ?
C5 N4 C14 Fe1 0.2(9) . . . . ?
C5 N4 C14 N5 -177.9(7) . . . . ?
C6 C2 C3 C4 -0.7(13) . . . . ?
C7 N2 C4 N1 177.1(8) . . . . ?
C7 N2 C4 C3 -1.9(15) . . . . ?
C7 N2 C10 Fe1 -178.3(6) . . . . ?
C7 N2 C10 N3 2.3(10) . . . . ?
C8 N3 C10 Fe1 179.4(10) . . . . ?
C8 N3 C10 N2 -1.7(10) . . . . ?
C9 N3 C8 C7 178.8(8) . . . . ?
C9 N3 C10 Fe1 1.2(18) . . . . ?
C9 N3 C10 N2 -179.9(8) . . . . ?
C10 Fe1 N1 C4 -0.2(6) . . . . ?
C10 Fe1 N1 C5 176.4(7) . . . . ?
C10 N2 C4 N1 2.8(11) . . . . ?
C10 N2 C4 C3 -176.2(8) . . . . ?
C10 N2 C7 C8 -2.1(11) . . . . ?
C10 N3 C8 C7 0.6(11) . . . . ?
C11 N4 C5 N1 179.3(9) . . . . ?
C11 N4 C5 C6 -0.4(16) . . . . ?
C11 N4 C14 Fe1 179.9(6) . . . . ?
C11 N4 C14 N5 1.8(10) . . . . ?
C12 N5 C14 Fe1 -177.8(8) . . . . ?
C12 N5 C14 N4 -0.5(9) . . . . ?
C13 N5 C12 C11 -172.5(9) . . . . ?
C13 N5 C14 Fe1 -6.3(15) . . . . ?
C13 N5 C14 N4 170.9(8) . . . . ?
C14 Fe1 N1 C4 -177.8(7) . . . . ?
C14 Fe1 N1 C5 -1.1(7) . . . . ?
C14 N4 C5 N1 -1.1(11) . . . . ?
C14 N4 C5 C6 179.2(8) . . . . ?
C14 N4 C11 C12 -2.3(10) . . . . ?
C14 N5 C12 C11 -0.8(10) . . . . ?
C15 N10 C16 Fe1 -12.6(16) . . . . ?
C15 N10 C16 N9 173.2(8) . . . . ?
C15 N10 C17 C18 -174.1(8) . . . . ?
C16 Fe1 N1 C4 94.2(6) . . . . ?
C16 Fe1 N1 C5 -89.2(7) . . . . ?
C16 N9 C18 C17 -1.6(11) . . . . ?
C16 N9 C27 N8 -6.9(11) . . . . ?
C16 N9 C27 C26 174.6(9) . . . . ?
C16 N10 C17 C18 0.0(12) . . . . ?
C17 N10 C16 Fe1 173.2(9) . . . . ?
C17 N10 C16 N9 -1.0(10) . . . . ?
C18 N9 C16 Fe1 -174.8(6) . . . . ?
C18 N9 C16 N10 1.6(9) . . . . ?
C18 N9 C27 N8 177.7(8) . . . . ?
C18 N9 C27 C26 -0.8(16) . . . . ?
C19 Fe1 N1 C4 -88.1(6) . . . . ?
C19 Fe1 N1 C5 88.6(7) . . . . ?
C19 N6 C21 C22 -0.9(11) . . . . ?
C19 N7 C22 C21 1.2(10) . . . . ?
C19 N7 C23 N8 -4.0(11) . . . . ?
C19 N7 C23 C24 179.4(8) . . . . ?
C20 N6 C19 Fe1 -8.5(16) . . . . ?
C20 N6 C19 N7 177.6(8) . . . . ?
C20 N6 C21 C22 -177.0(9) . . . . ?
C21 N6 C19 Fe1 175.4(8) . . . . ?
C21 N6 C19 N7 1.5(10) . . . . ?
C22 N7 C19 Fe1 -177.4(6) . . . . ?
C22 N7 C19 N6 -1.6(10) . . . . ?
C22 N7 C23 N8 -178.8(9) . . . . ?
C22 N7 C23 C24 4.6(16) . . . . ?
C23 N7 C19 Fe1 6.5(10) . . . . ?
C23 N7 C19 N6 -177.7(7) . . . . ?
C23 N7 C22 C21 176.1(9) . . . . ?
C23 N8 C27 N9 -177.3(7) . . . . ?
C23 N8 C27 C26 1.3(14) . . . . ?
C23 C24 C25 N11 -179.7(8) . . . . ?
C23 C24 C25 C26 -0.3(13) . . . . ?
C24 C25 C26 C27 -2.8(14) . . . . ?
C25 N11 C28 C29 -83.3(12) . . . . ?
C25 N11 C28 C33 104.2(12) . . . . ?
C25 N11 C35 C36 91.0(13) . . . . ?
C25 N11 C35 C40 -100.0(13) . . . . ?
C25 C26 C27 N8 2.4(15) . . . . ?
C25 C26 C27 N9 -179.3(9) . . . . ?
C27 N8 C23 N7 178.7(7) . . . . ?
C27 N8 C23 C24 -4.8(13) . . . . ?
C27 N9 C16 Fe1 8.9(10) . . . . ?
C27 N9 C16 N10 -174.7(7) . . . . ?
C27 N9 C18 C17 174.0(9) . . . . ?
C28 N11 C25 C24 5.0(14) . . . . ?
C28 N11 C25 C26 -174.4(9) . . . . ?
C28 N11 C35 C36 -90.7(12) . . . . ?
C28 N11 C35 C40 78.4(15) . . . . ?
C28 C29 C30 C31 2.0(16) . . . . ?
C29 C28 C33 C32 -1.5(17) . . . . ?
C29 C30 C31 O3 178.3(10) . . . . ?
C29 C30 C31 C32 -2.3(17) . . . . ?
C30 C31 C32 C33 0.8(19) . . . . ?
C31 C32 C33 C28 1.2(19) . . . . ?
C33 C28 C29 C30 -0.1(15) . . . . ?
C34 O3 C31 C30 -16.8(18) . . . . ?
C34 O3 C31 C32 163.8(13) . . . . ?
C35 N11 C25 C24 -176.8(10) . . . . ?
C35 N11 C25 C26 3.8(15) . . . . ?
C35 N11 C28 C29 98.5(12) . . . . ?
C35 N11 C28 C33 -74.1(14) . . . . ?
C35 C36 C37 C38 -9(2) . . . . ?
C36 C35 C40 C39 -1.0(19) . . . . ?
C36 C37 C38 O4 -178.8(12) . . . . ?
C36 C37 C38 C39 13(3) . . . . ?
C37 C38 C39 C40 -11(3) . . . . ?
C38 C39 C40 C35 3(2) . . . . ?
C40 C35 C36 C37 5(2) . . . . ?
C41 O4 C38 C37 180.0(13) . . . . ?
C41 O4 C38 C39 -9.1(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.001 -0.757 -0.603 1777.2 121.9 ?
2 0.000 0.109 0.296 0.0 0.0 ?
3 0.000 0.891 0.704 0.0 0.0 ?
4 0.017 0.031 0.375 0.0 0.0 ?
5 0.017 0.219 0.767 0.0 0.0 ?
6 0.033 0.359 0.512 0.0 0.0 ?
7 0.033 0.406 0.004 0.0 0.0 ?
8 0.033 0.500 0.717 0.0 0.0 ?
9 0.050 0.188 0.008 0.0 0.0 ?
10 0.067 0.188 0.017 0.0 0.0 ?
11 0.067 0.203 0.008 0.0 0.0 ?
12 0.067 0.656 0.450 0.0 -0.0 ?
13 0.067 0.844 0.504 0.0 0.0 ?
14 0.083 0.203 0.044 0.0 0.0 ?
15 0.083 0.828 0.504 0.0 0.0 ?
16 0.100 0.812 0.504 0.0 0.0 ?
17 0.117 0.859 0.963 0.0 0.0 ?
18 0.142 0.344 0.783 0.0 0.0 ?
19 0.133 0.547 0.133 0.0 -0.0 ?
20 0.133 0.844 0.965 0.0 0.0 ?
21 0.150 0.359 0.787 0.0 0.0 ?
22 0.150 0.375 0.792 0.0 0.0 ?
23 0.167 0.031 0.583 0.0 0.0 ?
24 0.167 0.516 0.133 0.0 0.0 ?
25 0.183 0.062 0.583 0.0 0.0 ?
26 0.183 0.078 0.577 0.0 0.0 ?
27 0.183 0.312 0.237 0.0 0.0 ?
28 0.200 0.062 0.588 0.0 0.0 ?
29 0.200 0.734 0.567 0.0 0.0 ?
30 0.217 0.062 0.592 0.0 0.0 ?
31 0.217 0.219 0.619 0.0 0.0 ?
32 0.217 0.391 0.242 0.0 0.0 ?
33 0.217 0.891 0.246 0.0 0.0 ?
34 0.233 0.406 0.242 0.0 0.0 ?
35 0.233 0.609 0.558 0.0 0.0 ?
36 0.250 0.094 0.933 0.0 0.0 ?
37 0.250 0.188 0.933 0.0 0.0 ?
38 0.250 0.594 0.567 0.0 0.0 ?
39 0.250 0.688 0.567 0.0 0.0 ?
40 0.267 0.109 0.942 0.0 0.0 ?
41 0.267 0.906 0.258 0.0 0.0 ?
42 0.283 0.391 0.254 0.0 0.0 ?
43 0.283 0.562 0.908 0.0 0.0 ?
44 0.283 0.719 0.881 0.0 0.0 ?
45 0.283 0.891 0.258 0.0 0.0 ?
46 0.300 0.234 0.933 0.0 0.0 ?
47 0.300 0.562 0.912 0.0 0.0 ?
48 0.317 0.562 0.917 0.0 0.0 ?
49 0.317 0.578 0.923 0.0 0.0 ?
50 0.317 0.812 0.263 0.0 0.0 ?
51 0.333 0.016 0.367 0.0 0.0 ?
52 0.333 0.531 0.917 0.0 0.0 ?
53 0.358 0.844 0.717 0.0 0.0 ?
54 0.350 0.859 0.713 0.0 0.0 ?
55 0.350 0.875 0.708 0.0 0.0 ?
56 0.367 0.047 0.367 0.0 -0.0 ?
57 0.367 0.344 0.535 0.0 0.0 ?
58 0.383 0.359 0.537 0.0 0.0 ?
59 0.400 0.312 0.996 0.0 0.0 ?
60 0.417 0.328 0.996 0.0 0.0 ?
61 0.417 0.703 0.456 0.0 0.0 ?
62 0.433 0.156 0.050 0.0 -0.0 ?
63 0.433 0.344 0.996 0.0 0.0 ?
64 0.433 0.688 0.483 0.0 0.0 ?
65 0.433 0.703 0.492 0.0 0.0 ?
66 0.450 0.688 0.492 0.0 0.0 ?
67 0.467 0.000 0.783 0.0 0.0 ?
68 0.467 0.859 0.988 0.0 0.0 ?
69 0.467 0.906 0.496 0.0 0.0 ?
70 0.483 0.531 0.125 0.0 0.0 ?
71 0.483 0.719 0.733 0.0 0.0 ?
72 0.500 0.391 0.796 0.0 0.0 ?
73 0.500 0.609 0.204 0.0 0.0 ?
74 0.517 0.281 0.267 0.0 0.0 ?
75 0.517 0.469 0.875 0.0 0.0 ?
76 0.533 0.000 0.217 0.0 0.0 ?
77 0.533 0.094 0.504 0.0 0.0 ?
78 0.533 0.141 0.013 0.0 0.0 ?
79 0.550 0.312 0.508 0.0 0.0 ?
80 0.567 0.297 0.508 0.0 0.0 ?
81 0.567 0.312 0.517 0.0 0.0 ?
82 0.567 0.656 0.004 0.0 0.0 ?
83 0.567 0.844 0.950 0.0 -0.0 ?
84 0.583 0.297 0.544 0.0 0.0 ?
85 0.583 0.672 0.004 0.0 0.0 ?
86 0.600 0.688 0.004 0.0 0.0 ?
87 0.617 0.641 0.463 0.0 0.0 ?
88 0.642 0.156 0.283 0.0 0.0 ?
89 0.633 0.656 0.465 0.0 0.0 ?
90 0.633 0.953 0.633 0.0 -0.0 ?
91 0.650 0.125 0.292 0.0 0.0 ?
92 0.650 0.141 0.287 0.0 0.0 ?
93 0.667 0.469 0.083 0.0 0.0 ?
94 0.667 0.984 0.633 0.0 0.0 ?
95 0.683 0.188 0.738 0.0 0.0 ?
96 0.683 0.422 0.077 0.0 0.0 ?
97 0.683 0.438 0.083 0.0 0.0 ?
98 0.700 0.438 0.087 0.0 0.0 ?
99 0.700 0.766 0.067 0.0 0.0 ?
100 0.717 0.109 0.742 0.0 0.0 ?
101 0.717 0.281 0.119 0.0 0.0 ?
102 0.717 0.438 0.092 0.0 0.0 ?
103 0.717 0.609 0.746 0.0 0.0 ?
104 0.733 0.094 0.742 0.0 0.0 ?
105 0.733 0.891 0.058 0.0 0.0 ?
106 0.750 0.312 0.433 0.0 0.0 ?
107 0.750 0.406 0.433 0.0 0.0 ?
108 0.750 0.812 0.067 0.0 0.0 ?
109 0.750 0.906 0.067 0.0 0.0 ?
110 0.767 0.391 0.442 0.0 0.0 ?
111 0.767 0.594 0.758 0.0 0.0 ?
112 0.783 0.109 0.754 0.0 0.0 ?
113 0.783 0.609 0.758 0.0 0.0 ?
114 0.783 0.781 0.381 0.0 0.0 ?
115 0.783 0.938 0.408 0.0 0.0 ?
116 0.800 0.266 0.433 0.0 0.0 ?
117 0.800 0.938 0.412 0.0 0.0 ?
118 0.817 0.688 0.762 0.0 0.0 ?
119 0.817 0.922 0.423 0.0 0.0 ?
120 0.817 0.938 0.417 0.0 0.0 ?
121 0.833 0.484 0.867 0.0 0.0 ?
122 0.833 0.969 0.417 0.0 0.0 ?
123 0.850 0.625 0.208 0.0 0.0 ?
124 0.850 0.641 0.212 0.0 0.0 ?
125 0.858 0.656 0.217 0.0 0.0 ?
126 0.867 0.156 0.035 0.0 0.0 ?
127 0.867 0.453 0.867 0.0 -0.0 ?
128 0.883 0.141 0.037 0.0 0.0 ?
129 0.900 0.188 0.496 0.0 0.0 ?
130 0.917 0.172 0.496 0.0 0.0 ?
131 0.917 0.797 0.956 0.0 0.0 ?
132 0.933 0.156 0.496 0.0 0.0 ?
133 0.933 0.344 0.550 0.0 -0.0 ?
134 0.933 0.797 0.992 0.0 0.0 ?
135 0.933 0.812 0.983 0.0 0.0 ?
136 0.950 0.812 0.992 0.0 0.0 ?
137 0.967 0.500 0.283 0.0 0.0 ?
138 0.967 0.594 0.996 0.0 0.0 ?
139 0.967 0.641 0.487 0.0 0.0 ?
140 0.983 0.781 0.233 0.0 0.0 ?
141 0.983 0.969 0.625 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 1.2
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2034279'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta and Daniel Strand'
;Department of Chemistry Lund University
Sweden
;
#Added by publCIF



_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Fe N12 O4, K1 N4 O12'
_chemical_formula_sum            'C54 H52 Fe K N16 O16'
_chemical_formula_weight         1276.06

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'
N N 0.0061 0.0033 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.3522(4)
_cell_length_b                   14.5810(3)
_cell_length_c                   18.1566(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5917.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8760
_cell_measurement_theta_min      2.4166
_cell_measurement_theta_max      28.8085

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1829
_diffrn_reflns_number            44581
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         28.872
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7152
_reflns_number_gt                4920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+9.4221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7152
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.67600(14) 0.5971(2) 0.13183(17) 0.0192(7) Uani 1 1 d . . . . .
C2 C 0.62779(14) 0.5373(2) 0.13131(18) 0.0214(7) Uani 1 1 d . . . . .
H8 H 0.626289 0.488283 0.098636 0.026 Uiso 1 1 calc R U . . .
C3 C 0.58068(14) 0.5535(2) 0.18240(18) 0.0212(7) Uani 1 1 d . . . . .
C4 C 0.58545(14) 0.6301(2) 0.23104(18) 0.0212(7) Uani 1 1 d . . . . .
H6 H 0.555601 0.642636 0.265288 0.025 Uiso 1 1 calc R U . . .
C5 C 0.63555(13) 0.6852(2) 0.22588(17) 0.0180(6) Uani 1 1 d . . . . .
C6 C 0.61534(14) 0.8100(2) 0.32202(18) 0.0224(7) Uani 1 1 d . . . . .
H3 H 0.578815 0.792240 0.342006 0.027 Uiso 1 1 calc R U . . .
C7 C 0.64793(14) 0.8851(2) 0.33979(18) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.637919 0.929067 0.374780 0.027 Uiso 1 1 calc R U . . .
C8 C 0.70112(14) 0.8104(2) 0.25063(17) 0.0189(7) Uani 1 1 d . . . . .
C9 C 0.74521(15) 0.9566(2) 0.2972(2) 0.0280(8) Uani 1 1 d . . . . .
H1A H 0.734623 1.001762 0.333377 0.042 Uiso 1 1 calc R U . . .
H1B H 0.783272 0.930247 0.309510 0.042 Uiso 1 1 calc R U . . .
H1C H 0.747618 0.985073 0.249595 0.042 Uiso 1 1 calc R U . . .
C10 C 0.75768(16) 0.9627(2) 0.02658(19) 0.0287(8) Uani 1 1 d . . . . .
H103 H 0.779247 1.012649 0.008976 0.034 Uiso 1 1 calc R U . . .
C11 C 0.70546(15) 0.9298(2) 0.0001(2) 0.0284(8) Uani 1 1 d . . . . .
H102 H 0.684158 0.953120 -0.039693 0.034 Uiso 1 1 calc R U . . .
C12 C 0.72981(14) 0.8372(2) 0.09765(17) 0.0206(7) Uani 1 1 d . . . . .
C13 C 0.63655(15) 0.7957(3) 0.0283(2) 0.0299(8) Uani 1 1 d . . . . .
H10A H 0.614271 0.820759 -0.012180 0.045 Uiso 1 1 calc R U . . .
H10B H 0.649711 0.734881 0.016017 0.045 Uiso 1 1 calc R U . . .
H10C H 0.611554 0.793287 0.071228 0.045 Uiso 1 1 calc R U . . .
C14 C 0.48010(14) 0.5177(2) 0.23054(19) 0.0230(7) Uani 1 1 d . . . . .
C15 C 0.44299(14) 0.5917(2) 0.21405(19) 0.0253(7) Uani 1 1 d . . . . .
H28 H 0.451586 0.628714 0.173683 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39263(15) 0.6111(3) 0.2580(2) 0.0286(8) Uani 1 1 d . . . . .
H29 H 0.368250 0.660986 0.247208 0.034 Uiso 1 1 calc R U . . .
C17 C 0.37974(15) 0.5544(3) 0.3178(2) 0.0293(8) Uani 1 1 d . . . . .
C18 C 0.41648(17) 0.4795(3) 0.3338(2) 0.0339(9) Uani 1 1 d . . . . .
H31 H 0.407434 0.441516 0.373464 0.041 Uiso 1 1 calc R U . . .
C19 C 0.46664(16) 0.4614(2) 0.2906(2) 0.0297(8) Uani 1 1 d . . . . .
H32 H 0.491200 0.411833 0.301694 0.036 Uiso 1 1 calc R U . . .
C20 C 0.29444(17) 0.6464(3) 0.3526(2) 0.0427(10) Uani 1 1 d . . . . .
H33A H 0.262842 0.647171 0.388425 0.064 Uiso 1 1 calc R U . . .
H33B H 0.318140 0.700964 0.357534 0.064 Uiso 1 1 calc R U . . .
H33C H 0.277559 0.643927 0.304046 0.064 Uiso 1 1 calc R U . . .
C21 C 0.52566(14) 0.4195(2) 0.13470(18) 0.0220(7) Uani 1 1 d . . . . .
C22 C 0.48867(14) 0.4266(2) 0.07286(18) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.467531 0.480521 0.064445 0.028 Uiso 1 1 calc R U . . .
C23 C 0.48320(15) 0.3539(2) 0.02389(19) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.458369 0.359098 -0.016996 0.030 Uiso 1 1 calc R U . . .
C24 C 0.51528(15) 0.2725(2) 0.03629(19) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.55081(16) 0.2641(2) 0.0993(2) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.570895 0.209429 0.108707 0.034 Uiso 1 1 calc R U . . .
C26 C 0.55619(15) 0.3379(2) 0.14855(19) 0.0254(7) Uani 1 1 d . . . . .
H26 H 0.580074 0.332450 0.190261 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5443(2) 0.1230(3) -0.0083(3) 0.0497(12) Uani 1 1 d . . . . .
H34A H 0.536123 0.082099 -0.048452 0.074 Uiso 1 1 calc R U . . .
H34B H 0.586064 0.138483 -0.008144 0.074 Uiso 1 1 calc R U . . .
H34C H 0.534093 0.093723 0.037347 0.074 Uiso 1 1 calc R U . . .
N1 N 0.72733(12) 0.59423(19) 0.08624(15) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.68910(12) 0.85428(19) 0.04332(15) 0.0232(6) Uani 1 1 d . . . . .
N3 N 0.69963(12) 0.88449(18) 0.29573(15) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.64805(11) 0.76447(18) 0.26730(14) 0.0189(6) Uani 1 1 d . . . . .
N5 N 0.68072(11) 0.67045(18) 0.17730(14) 0.0179(6) Uani 1 1 d . . . . .
N6 N 0.53146(12) 0.49713(19) 0.18445(15) 0.0227(6) Uani 1 1 d . . . . .
Fe1 Fe 0.750000 0.750000 0.17503(3) 0.01694(17) Uani 1 2 d S T P . .
O1 O 0.33163(12) 0.5671(2) 0.36442(15) 0.0413(7) Uani 1 1 d . . . . .
O2 O 0.50911(11) 0.20572(18) -0.01678(14) 0.0350(6) Uani 1 1 d . . . . .
N7 N 0.33577(15) 0.8764(2) 0.1602(2) 0.0418(9) Uani 1 1 d . . . . .
N8 N 0.34296(13) 0.6345(2) 0.04552(17) 0.0302(7) Uani 1 1 d . . . . .
O3 O 0.33081(15) 0.6406(2) 0.11326(16) 0.0588(10) Uani 1 1 d . . . . .
O4 O 0.38053(12) 0.5807(2) 0.02349(15) 0.0407(7) Uani 1 1 d . . . . .
O5 O 0.31155(13) 0.6833(2) 0.00171(15) 0.0441(7) Uani 1 1 d . . . . .
O6 O 0.30900(14) 0.8205(2) 0.20260(16) 0.0452(7) Uani 1 1 d . . . . .
O7 O 0.37646(14) 0.9263(2) 0.18295(19) 0.0607(9) Uani 1 1 d . . . . .
O8 O 0.31681(14) 0.8821(2) 0.09399(15) 0.0442(7) Uani 1 1 d . . . . .
K1 K 0.250000 0.750000 0.10173(6) 0.0268(3) Uani 1 2 d S T P . .


_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
C1 N5 1.355(4) . ?
C1 C2 1.386(4) . ?
C1 N1 1.415(4) . ?
C2 C3 1.423(4) . ?
C2 H8 0.9300 . ?
C3 N6 1.374(4) . ?
C3 C4 1.428(5) . ?
C4 C5 1.381(4) . ?
C4 H6 0.9300 . ?
C5 N5 1.358(4) . ?
C5 N4 1.408(4) . ?
C6 C7 1.355(5) . ?
C6 N4 1.401(4) . ?
C6 H3 0.9300 . ?
C7 N3 1.406(4) . ?
C7 H2 0.9300 . ?
C8 N3 1.356(4) . ?
C8 N4 1.395(4) . ?
C8 Fe1 1.963(3) . ?
C9 N3 1.464(4) . ?
C9 H1A 0.9600 . ?
C9 H1B 0.9600 . ?
C9 H1C 0.9600 . ?
C10 C11 1.350(5) . ?
C10 N1 1.405(4) 2_665 ?
C10 H103 0.9300 . ?
C11 N2 1.401(4) . ?
C11 H102 0.9300 . ?
C12 N2 1.365(4) . ?
C12 N1 1.401(4) 2_665 ?
C12 Fe1 1.947(3) . ?
C13 N2 1.478(4) . ?
C13 H10A 0.9600 . ?
C13 H10B 0.9600 . ?
C13 H10C 0.9600 . ?
C14 C15 1.394(5) . ?
C14 C19 1.397(5) . ?
C14 N6 1.452(4) . ?
C15 C16 1.408(5) . ?
C15 H28 0.9300 . ?
C16 C17 1.395(5) . ?
C16 H29 0.9300 . ?
C17 O1 1.381(4) . ?
C17 C18 1.398(5) . ?
C18 C19 1.394(5) . ?
C18 H31 0.9300 . ?
C19 H32 0.9300 . ?
C20 O1 1.441(5) . ?
C20 H33A 0.9600 . ?
C20 H33B 0.9600 . ?
C20 H33C 0.9600 . ?
C21 C26 1.394(5) . ?
C21 C22 1.398(5) . ?
C21 N6 1.454(4) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(5) . ?
C23 H23 0.9300 . ?
C24 O2 1.377(4) . ?
C24 C25 1.399(5) . ?
C25 C26 1.405(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O2 1.448(5) . ?
C27 H34A 0.9600 . ?
C27 H34B 0.9600 . ?
C27 H34C 0.9600 . ?
N5 Fe1 1.935(3) . ?
N7 O7 1.236(4) . ?
N7 O6 1.271(4) . ?
N7 O8 1.277(4) . ?
N7 K1 2.863(4) . ?
N8 O4 1.217(4) . ?
N8 O3 1.263(4) . ?
N8 O5 1.277(4) . ?
N8 K1 2.863(3) . ?
O3 K1 2.419(3) . ?
O5 K1 2.477(3) . ?
O6 K1 2.480(3) . ?
O8 K1 2.441(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
N5 C1 C2 124.1(3) . . ?
N5 C1 N1 108.5(3) . . ?
C2 C1 N1 127.4(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H8 121.1 . . ?
C3 C2 H8 121.1 . . ?
N6 C3 C2 120.8(3) . . ?
N6 C3 C4 120.7(3) . . ?
C2 C3 C4 118.5(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H6 120.9 . . ?
C3 C4 H6 120.9 . . ?
N5 C5 C4 123.8(3) . . ?
N5 C5 N4 109.2(3) . . ?
C4 C5 N4 127.0(3) . . ?
C7 C6 N4 105.7(3) . . ?
C7 C6 H3 127.1 . . ?
N4 C6 H3 127.1 . . ?
C6 C7 N3 107.5(3) . . ?
C6 C7 H2 126.2 . . ?
N3 C7 H2 126.2 . . ?
N3 C8 N4 103.3(3) . . ?
N3 C8 Fe1 142.5(2) . . ?
N4 C8 Fe1 114.2(2) . . ?
N3 C9 H1A 109.5 . . ?
N3 C9 H1B 109.5 . . ?
H1A C9 H1B 109.5 . . ?
N3 C9 H1C 109.5 . . ?
H1A C9 H1C 109.5 . . ?
H1B C9 H1C 109.5 . . ?
C11 C10 N1 105.7(3) . 2_665 ?
C11 C10 H103 127.2 . . ?
N1 C10 H103 127.2 2_665 . ?
C10 C11 N2 107.8(3) . . ?
C10 C11 H102 126.1 . . ?
N2 C11 H102 126.1 . . ?
N2 C12 N1 102.6(3) . 2_665 ?
N2 C12 Fe1 142.7(3) . . ?
N1 C12 Fe1 114.5(2) 2_665 . ?
N2 C13 H10A 109.5 . . ?
N2 C13 H10B 109.5 . . ?
H10A C13 H10B 109.5 . . ?
N2 C13 H10C 109.5 . . ?
H10A C13 H10C 109.5 . . ?
H10B C13 H10C 109.5 . . ?
C15 C14 C19 119.6(3) . . ?
C15 C14 N6 120.4(3) . . ?
C19 C14 N6 119.9(3) . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H28 119.7 . . ?
C16 C15 H28 119.7 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H29 120.4 . . ?
C15 C16 H29 120.4 . . ?
O1 C17 C16 124.0(3) . . ?
O1 C17 C18 115.7(3) . . ?
C16 C17 C18 120.3(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H31 119.9 . . ?
C17 C18 H31 119.9 . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 H32 119.9 . . ?
C14 C19 H32 119.9 . . ?
O1 C20 H33A 109.5 . . ?
O1 C20 H33B 109.5 . . ?
H33A C20 H33B 109.5 . . ?
O1 C20 H33C 109.5 . . ?
H33A C20 H33C 109.5 . . ?
H33B C20 H33C 109.5 . . ?
C26 C21 C22 119.9(3) . . ?
C26 C21 N6 120.6(3) . . ?
C22 C21 N6 119.6(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O2 C24 C25 124.6(3) . . ?
O2 C24 C23 115.7(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.8(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O2 C27 H34A 109.5 . . ?
O2 C27 H34B 109.5 . . ?
H34A C27 H34B 109.5 . . ?
O2 C27 H34C 109.5 . . ?
H34A C27 H34C 109.5 . . ?
H34B C27 H34C 109.5 . . ?
C12 N1 C10 111.9(3) 2_665 2_665 ?
C12 N1 C1 116.5(3) 2_665 . ?
C10 N1 C1 131.4(3) 2_665 . ?
C12 N2 C11 112.0(3) . . ?
C12 N2 C13 123.9(3) . . ?
C11 N2 C13 124.0(3) . . ?
C8 N3 C7 111.6(3) . . ?
C8 N3 C9 124.5(3) . . ?
C7 N3 C9 123.9(3) . . ?
C8 N4 C6 111.8(3) . . ?
C8 N4 C5 116.6(3) . . ?
C6 N4 C5 131.6(3) . . ?
C1 N5 C5 117.5(3) . . ?
C1 N5 Fe1 121.5(2) . . ?
C5 N5 Fe1 121.0(2) . . ?
C3 N6 C14 121.7(3) . . ?
C3 N6 C21 121.4(3) . . ?
C14 N6 C21 116.6(2) . . ?
N5 Fe1 N5 177.56(16) 2_665 . ?
N5 Fe1 C12 102.77(12) 2_665 2_665 ?
N5 Fe1 C12 79.03(12) . 2_665 ?
N5 Fe1 C12 79.03(12) 2_665 . ?
N5 Fe1 C12 102.77(12) . . ?
C12 Fe1 C12 87.65(19) 2_665 . ?
N5 Fe1 C8 99.31(12) 2_665 . ?
N5 Fe1 C8 78.96(12) . . ?
C12 Fe1 C8 157.85(13) 2_665 . ?
C12 Fe1 C8 94.76(13) . . ?
N5 Fe1 C8 78.96(12) 2_665 2_665 ?
N5 Fe1 C8 99.30(12) . 2_665 ?
C12 Fe1 C8 94.76(13) 2_665 2_665 ?
C12 Fe1 C8 157.85(13) . 2_665 ?
C8 Fe1 C8 91.25(18) . 2_665 ?
C17 O1 C20 117.7(3) . . ?
C24 O2 C27 117.4(3) . . ?
O7 N7 O6 121.4(4) . . ?
O7 N7 O8 121.4(4) . . ?
O6 N7 O8 117.1(3) . . ?
O7 N7 K1 174.6(3) . . ?
O6 N7 K1 59.78(19) . . ?
O8 N7 K1 58.07(19) . . ?
O4 N8 O3 120.9(3) . . ?
O4 N8 O5 122.2(3) . . ?
O3 N8 O5 116.7(3) . . ?
O4 N8 K1 175.9(3) . . ?
O3 N8 K1 56.99(18) . . ?
O5 N8 K1 59.70(18) . . ?
N8 O3 K1 97.1(2) . . ?
N8 O5 K1 93.9(2) . . ?
N7 O6 K1 93.9(2) . . ?
N7 O8 K1 95.6(2) . . ?
O3 K1 O3 170.07(15) . 2_565 ?
O3 K1 O8 93.93(12) . . ?
O3 K1 O8 86.64(12) 2_565 . ?
O3 K1 O8 86.64(12) . 2_565 ?
O3 K1 O8 93.93(12) 2_565 2_565 ?
O8 K1 O8 173.39(14) . 2_565 ?
O3 K1 O5 52.39(9) . . ?
O3 K1 O5 137.49(10) 2_565 . ?
O8 K1 O5 85.87(10) . . ?
O8 K1 O5 89.29(10) 2_565 . ?
O3 K1 O5 137.49(10) . 2_565 ?
O3 K1 O5 52.39(9) 2_565 2_565 ?
O8 K1 O5 89.29(10) . 2_565 ?
O8 K1 O5 85.87(10) 2_565 2_565 ?
O5 K1 O5 85.71(13) . 2_565 ?
O3 K1 O6 79.19(11) . . ?
O3 K1 O6 93.43(10) 2_565 . ?
O8 K1 O6 52.42(10) . . ?
O8 K1 O6 134.02(10) 2_565 . ?
O5 K1 O6 114.13(10) . . ?
O5 K1 O6 132.36(10) 2_565 . ?
O3 K1 O6 93.43(10) . 2_565 ?
O3 K1 O6 79.19(11) 2_565 2_565 ?
O8 K1 O6 134.02(10) . 2_565 ?
O8 K1 O6 52.42(10) 2_565 2_565 ?
O5 K1 O6 132.36(10) . 2_565 ?
O5 K1 O6 114.13(10) 2_565 2_565 ?
O6 K1 O6 84.80(14) . 2_565 ?
O3 K1 N8 25.96(9) . . ?
O3 K1 N8 163.91(11) 2_565 . ?
O8 K1 N8 89.99(10) . . ?
O8 K1 N8 87.66(9) 2_565 . ?
O5 K1 N8 26.43(8) . . ?
O5 K1 N8 111.89(10) 2_565 . ?
O6 K1 N8 96.96(9) . . ?
O6 K1 N8 113.91(9) 2_565 . ?
O3 K1 N8 163.91(11) . 2_565 ?
O3 K1 N8 25.96(9) 2_565 2_565 ?
O8 K1 N8 87.66(9) . 2_565 ?
O8 K1 N8 89.98(10) 2_565 2_565 ?
O5 K1 N8 111.89(10) . 2_565 ?
O5 K1 N8 26.43(8) 2_565 2_565 ?
O6 K1 N8 113.91(9) . 2_565 ?
O6 K1 N8 96.96(9) 2_565 2_565 ?
N8 K1 N8 138.23(13) . 2_565 ?
O3 K1 N7 92.49(11) . 2_565 ?
O3 K1 N7 83.82(11) 2_565 2_565 ?
O8 K1 N7 159.84(11) . 2_565 ?
O8 K1 N7 26.36(9) 2_565 2_565 ?
O5 K1 N7 113.01(10) . 2_565 ?
O5 K1 N7 98.78(10) 2_565 2_565 ?
O6 K1 N7 110.44(12) . 2_565 ?
O6 K1 N7 26.28(9) 2_565 2_565 ?
N8 K1 N7 103.86(9) . 2_565 ?
N8 K1 N7 91.42(9) 2_565 2_565 ?
O3 K1 N7 83.82(11) . . ?
O3 K1 N7 92.49(11) 2_565 . ?
O8 K1 N7 26.36(9) . . ?
O8 K1 N7 159.84(11) 2_565 . ?
O5 K1 N7 98.78(10) . . ?
O5 K1 N7 113.01(10) 2_565 . ?
O6 K1 N7 26.28(9) . . ?
O6 K1 N7 110.44(12) 2_565 . ?
N8 K1 N7 91.42(9) . . ?
N8 K1 N7 103.86(9) 2_565 . ?
N7 K1 N7 136.48(16) 2_565 . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.093


####################################################################### 
# 
# 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_q1
_database_code_depnum_ccdc_archive 'CCDC 2050281'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta'
;Lund University
Sweden
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H39 Fe N11 O2, 1.25(Cl), 1.5(F6 P), F P0.25, F2 P0.25'
_chemical_formula_sum            'C41 H39 Cl1.25 F12 Fe N11 O2 P2'
_chemical_formula_weight         1107.93
_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'
F F 0.0171 0.0103 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   23.6142(13)
_cell_length_b                   23.6142(13)
_cell_length_c                   18.337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10225.3(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.0410
_cell_measurement_theta_min      3.7190
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4506
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2243
_diffrn_reflns_av_unetI/netI     0.2292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3911
_reflns_number_total             8998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    ?
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1417
_refine_ls_restrained_S_all      1.041
_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)+(0.1362P)²+26.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 P2, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F13, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F9(0.5) F10(0.5) F11(0.5) F12(0.5) F13(0.5) P3(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C38(H38)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
C1 C 0.8853(8) 0.5484(7) -0.1948(7) 0.124(7) Uani 1 1 d . . . . .
H1A H 0.872895 0.528229 -0.237374 0.185 Uiso 1 1 calc R U . . .
H1B H 0.925921 0.548888 -0.193349 0.185 Uiso 1 1 calc R U . . .
H1C H 0.871321 0.586565 -0.196616 0.185 Uiso 1 1 calc R U . . .
C2 C 0.8626(7) 0.5191(7) -0.1267(7) 0.090(5) Uani 1 1 d . . . . .
C3 C 0.8210(6) 0.4790(6) -0.1276(7) 0.083(4) Uani 1 1 d . . . . .
H3 H 0.805548 0.467694 -0.171961 0.100 Uiso 1 1 calc R U . . .
C4 C 0.8019(5) 0.4553(5) -0.0654(7) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.774006 0.427608 -0.068196 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8218(5) 0.4706(4) 0.0015(6) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.8619(6) 0.5108(6) 0.0048(7) 0.091(5) Uani 1 1 d . . . . .
H6 H 0.875496 0.523245 0.049607 0.109 Uiso 1 1 calc R U . . .
C7 C 0.8835(7) 0.5342(6) -0.0611(9) 0.105(6) Uani 1 1 d . . . . .
H7 H 0.912668 0.560580 -0.058836 0.126 Uiso 1 1 calc R U . . .
C9 C 0.7412(5) 0.4629(5) 0.0778(6) 0.055(3) Uani 1 1 d . U . . .
C10 C 0.7245(6) 0.5150(6) 0.0889(6) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.751725 0.543499 0.088680 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6693(8) 0.5302(6) 0.1008(6) 0.083(5) Uani 1 1 d . . . . .
H11 H 0.659351 0.568124 0.105372 0.100 Uiso 1 1 calc R U . . .
C12 C 0.6269(6) 0.4868(7) 0.1060(7) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.6440(6) 0.4349(6) 0.0987(6) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.617301 0.406090 0.102221 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7002(5) 0.4201(6) 0.0859(6) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.710546 0.382145 0.082700 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5647(7) 0.5034(7) 0.1179(9) 0.120(6) Uani 1 1 d . . . . .
H15A H 0.561539 0.525627 0.161477 0.180 Uiso 1 1 calc R U . . .
H15B H 0.542139 0.469777 0.122594 0.180 Uiso 1 1 calc R U . . .
H15C H 0.551670 0.525089 0.076937 0.180 Uiso 1 1 calc R U . . .
C16 C 0.8322(5) 0.4203(4) 0.1166(5) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.8846(5) 0.3984(5) 0.1017(6) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.899889 0.401143 0.055073 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9133(4) 0.3730(4) 0.1548(5) 0.034(2) Uani 1 1 d . U . . .
C19 C 0.8471(5) 0.3921(5) 0.2393(6) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.8123(5) 0.4188(5) 0.1908(5) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.778032 0.434950 0.204710 0.070 Uiso 1 1 calc R U . . .
C21 C 1.0015(6) 0.3429(5) 0.0854(6) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.994696 0.355827 0.038293 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0475(5) 0.3156(6) 0.1107(7) 0.073(4) Uani 1 1 d . . . . .
H22 H 1.078761 0.304723 0.083236 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9912(5) 0.3252(4) 0.2066(6) 0.047(3) Uani 1 1 d . . . . .
C24 C 1.0828(5) 0.2776(6) 0.2293(7) 0.087(4) Uani 1 1 d . . . . .
H24A H 1.110277 0.260121 0.198022 0.130 Uiso 1 1 calc R U . . .
H24B H 1.064714 0.249207 0.258590 0.130 Uiso 1 1 calc R U . . .
H24C H 1.101246 0.304620 0.260391 0.130 Uiso 1 1 calc R U . . .
C25 C 0.8812(5) 0.3582(5) 0.3522(6) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.7981(7) 0.4083(8) 0.3605(8) 0.125(7) Uani 1 1 d . . . . .
H26 H 0.766365 0.428920 0.346695 0.150 Uiso 1 1 calc R U . . .
C27 C 0.8133(7) 0.3957(11) 0.4271(8) 0.172(11) Uani 1 1 d . . . . .
H27 H 0.795088 0.406082 0.470025 0.207 Uiso 1 1 calc R U . . .
C28 C 0.8932(5) 0.3446(6) 0.4868(7) 0.083(4) Uani 1 1 d . . . . .
H28A H 0.909910 0.308240 0.477741 0.125 Uiso 1 1 calc R U . . .
H28B H 0.867363 0.341886 0.527031 0.125 Uiso 1 1 calc R U . . .
H28C H 0.922459 0.371446 0.498296 0.125 Uiso 1 1 calc R U . . .
C29 C 0.9152(4) 0.2559(4) 0.2894(6) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.8788(6) 0.1679(6) 0.2811(7) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.855154 0.138496 0.266558 0.099 Uiso 1 1 calc R U . . .
C31 C 0.9217(6) 0.1644(6) 0.3293(8) 0.076(4) Uani 1 1 d . . . . .
H31 H 0.933590 0.132430 0.354559 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9858(4) 0.3975(5) 0.3326(5) 0.050(3) Uani 1 1 d . . . . .
C33 C 1.0513(5) 0.4303(5) 0.4172(7) 0.065(3) Uani 1 1 d . . . . .
H33 H 1.079029 0.431632 0.453258 0.078 Uiso 1 1 calc R U . . .
C34 C 1.0247(5) 0.4740(5) 0.3832(8) 0.074(4) Uani 1 1 d . . . . .
H34 H 1.031163 0.512159 0.392641 0.088 Uiso 1 1 calc R U . . .
C35 C 1.0691(4) 0.2985(4) 0.4482(5) 0.043(3) Uani 1 1 d . . . . .
H35 H 1.096936 0.319010 0.472394 0.052 Uiso 1 1 calc R U . . .
C36 C 1.0304(5) 0.3248(4) 0.4006(5) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.9871(5) 0.2405(4) 0.3731(5) 0.045(3) Uani 1 1 d . . . . .
C38 C 1.0229(4) 0.2102(4) 0.4199(5) 0.045(3) Uani 1 1 d . . . . .
H38 H 1.019821 0.171240 0.425789 0.054 Uiso 1 1 calc R U . . .
C39 C 1.0637(4) 0.2420(4) 0.4572(5) 0.038(2) Uani 1 1 d . . . . .
C40 C 1.1043(5) 0.2133(5) 0.5101(6) 0.046(3) Uani 1 1 d . . . . .
C41 C 0.9494(6) 0.4896(5) 0.2917(7) 0.084(4) Uani 1 1 d . . . . .
H41A H 0.951420 0.480303 0.240796 0.126 Uiso 1 1 calc R U . . .
H41B H 0.960629 0.528276 0.298689 0.126 Uiso 1 1 calc R U . . .
H41C H 0.911207 0.484623 0.308592 0.126 Uiso 1 1 calc R U . . .
C42 C 0.8320(6) 0.2436(6) 0.2080(8) 0.093(5) Uani 1 1 d . . . . .
H42A H 0.820049 0.280546 0.223525 0.140 Uiso 1 1 calc R U . . .
H42B H 0.800313 0.218204 0.208772 0.140 Uiso 1 1 calc R U . . .
H42C H 0.846893 0.245858 0.159350 0.140 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85195(12) 0.66823(13) 0.36624(16) 0.0626(9) Uani 1 1 d . . . . .
Cl2 Cl 1.250000 0.250000 0.4983(3) 0.0457(13) Uani 1 4 d S T P . .
F1 F 0.6186(5) 0.5304(5) 0.3906(5) 0.152(4) Uani 1 1 d . . . . .
F2 F 0.6030(4) 0.4678(4) 0.3035(7) 0.141(4) Uani 1 1 d . . . . .
F3 F 0.6397(5) 0.5502(4) 0.2811(5) 0.130(3) Uani 1 1 d . . . . .
F4 F 0.6910(3) 0.4719(4) 0.2710(4) 0.105(3) Uani 1 1 d . . . . .
F5 F 0.7062(4) 0.5338(5) 0.3594(7) 0.161(5) Uani 1 1 d . . . . .
F6 F 0.6711(5) 0.4486(5) 0.3794(6) 0.168(5) Uani 1 1 d . . . . .
F7 F 0.750000 0.750000 0.3402(11) 0.176(9) Uani 1 4 d S T P . .
F8 F 0.750000 0.750000 0.1820(15) 0.39(2) Uani 1 4 d S T P . .
F9 F 0.7480(11) 0.6741(14) 0.2660(13) 0.215(10) Uani 0.5 1 d . . P . .
F10 F 0.7556(8) 0.2987(7) 0.4870(8) 0.105(6) Uani 0.5 1 d . . P . .
F11 F 0.7549(7) 0.2982(8) 0.3634(7) 0.111(6) Uani 0.5 1 d . . P . .
F12 F 0.8191(6) 0.2401(8) 0.4242(9) 0.109(6) Uani 0.5 1 d . . P . .
F13 F 1.2196(7) 0.2993(9) 0.2604(9) 0.120(6) Uani 0.5 1 d . . P . .
F14 F 1.1993(7) 0.244(2) 0.3521(10) 0.352(16) Uani 1 1 d . . . . .
Fe1 Fe 0.94360(6) 0.33302(7) 0.29483(8) 0.0456(5) Uani 1 1 d . . . . .
N1 N 0.9666(4) 0.3470(4) 0.1464(4) 0.046(2) Uani 1 1 d . . . . .
N2 N 1.0404(4) 0.3064(4) 0.1850(5) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.8377(4) 0.3855(5) 0.3152(5) 0.073(3) Uani 1 1 d . . . . .
N4 N 0.8620(4) 0.3639(6) 0.4202(5) 0.094(4) Uani 1 1 d . . . . .
N5 N 0.8978(3) 0.3686(4) 0.2220(4) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.9910(3) 0.2962(3) 0.3632(4) 0.038(2) Uani 1 1 d . . . . .
N7 N 0.8764(4) 0.2225(4) 0.2577(5) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.9444(3) 0.2184(4) 0.3333(5) 0.043(2) Uani 1 1 d . . . . .
N9 N 1.0265(4) 0.3827(4) 0.3843(4) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.9864(4) 0.4532(4) 0.3320(5) 0.060(3) Uani 1 1 d . . . . .
N11 N 0.7989(4) 0.4488(4) 0.0667(5) 0.061(3) Uani 1 1 d . . . . .
O1 O 1.0969(4) 0.1610(3) 0.5179(4) 0.079(3) Uani 1 1 d . . . . .
H1 H 1.100399 0.152616 0.561104 0.118 Uiso 1 1 calc R U . . .
O2 O 1.1413(3) 0.2411(3) 0.5432(4) 0.0489(19) Uani 1 1 d . . . . .
P1 P 0.65482(15) 0.50024(15) 0.33217(18) 0.0634(10) Uani 1 1 d . . . . .
P2 P 0.750000 0.750000 0.2598(9) 0.265(10) Uani 1 4 d S T P . .
P3 P 0.750000 0.250000 0.4235(5) 0.068(3) Uani 0.5 2 d S T P . .
P4 P 1.250000 0.250000 0.3065(6) 0.114(3) Uani 1 4 d S T P . .
P5 P 0.750000 0.250000 0.000000 0.090(2) Uani 1 4 d S T P . .
F15 F 0.6919(5) 0.2787(6) 0.0160(9) 0.186(5) Uani 1 1 d . . . . .
F16 F 0.7600(8) 0.2821(6) 0.0741(8) 0.234(7) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.525(17) . ?
C2 C3 1.366(19) . ?
C2 C7 1.348(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.348(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(14) . ?
C5 C6 1.343(15) . ?
C5 N11 1.409(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.422(18) . ?
C7 H7 0.9300 . ?
C9 C10 1.309(15) . ?
C9 C14 1.409(15) . ?
C9 N11 1.416(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.437(19) . ?
C12 C13 1.296(16) . ?
C12 C15 1.534(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(15) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.368(14) . ?
C16 C20 1.440(14) . ?
C16 N11 1.382(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.329(13) . ?
C18 N1 1.409(12) . ?
C18 N5 1.289(11) . ?
C19 C20 1.367(14) . ?
C19 N3 1.418(13) . ?
C19 N5 1.357(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.345(15) . ?
C21 N1 1.394(13) . ?
C22 H22 0.9300 . ?
C22 N2 1.389(14) . ?
C23 Fe1 1.978(11) . ?
C23 N1 1.350(12) . ?
C23 N2 1.304(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N2 1.456(14) . ?
C25 Fe1 1.905(12) . ?
C25 N3 1.389(13) . ?
C25 N4 1.335(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.306(18) . ?
C26 N3 1.361(15) . ?
C27 H27 0.9300 . ?
C27 N4 1.379(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 N4 1.498(14) . ?
C29 Fe1 1.944(10) . ?
C29 N7 1.341(13) . ?
C29 N8 1.382(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.347(16) . ?
C30 N7 1.359(15) . ?
C31 H31 0.9300 . ?
C31 N8 1.384(14) . ?
C32 Fe1 1.948(12) . ?
C32 N9 1.394(12) . ?
C32 N10 1.314(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(15) . ?
C33 N9 1.404(13) . ?
C34 H34 0.9300 . ?
C34 N10 1.394(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.407(13) . ?
C35 C39 1.349(13) . ?
C36 N6 1.340(12) . ?
C36 N9 1.402(12) . ?
C37 C38 1.401(13) . ?
C37 N6 1.330(12) . ?
C37 N8 1.351(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.399(13) . ?
C39 C40 1.524(14) . ?
C40 O1 1.257(12) . ?
C40 O2 1.249(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 N10 1.432(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 N7 1.477(14) . ?
F1 P1 1.545(9) . ?
F2 P1 1.537(9) . ?
F3 P1 1.549(9) . ?
F4 P1 1.561(8) . ?
F5 P1 1.534(9) . ?
F6 P1 1.544(9) . ?
F7 P2 1.47(2) . ?
F8 P2 1.43(3) . ?
F9 P2 1.80(3) . ?
F10 F10 1.70(2) 8_656 ?
F10 F10 1.70(2) 7_666 ?
F10 F12 1.70(2) 8_656 ?
F10 P3 1.641(16) . ?
F10 P3 2.008(18) 7_666 ?
F11 P3 1.590(16) . ?
F12 P3 1.648(15) . ?
F13 F14 1.78(3) 4_665 ?
F13 P4 1.608(17) . ?
F14 F14 1.71(2) 4_665 ?
F14 F14 1.71(2) 3_645 ?
F14 P4 1.469(14) . ?
Fe1 N5 1.913(7) . ?
Fe1 N6 1.892(8) . ?
O1 H1 0.8200 . ?
P5 F15 1.557(11) 7_665 ?
P5 F15 1.557(11) 2_655 ?
P5 F15 1.557(11) 8_655 ?
P5 F15 1.557(11) . ?
P5 F16 1.574(13) . ?
P5 F16 1.574(13) 2_655 ?
P5 F16 1.574(13) 8_655 ?
P5 F16 1.574(13) 7_665 ?
F16 F16 1.59(3) 2_655 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 123.9(13) . . ?
C7 C2 C1 118.8(15) . . ?
C7 C2 C3 117.2(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(12) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 N11 122.3(10) . . ?
C6 C5 C4 118.1(11) . . ?
C6 C5 N11 119.5(11) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(13) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 121.6(14) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C10 C9 C14 116.8(12) . . ?
C10 C9 N11 122.3(12) . . ?
C14 C9 N11 120.5(11) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 123.9(14) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(13) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C15 119.6(14) . . ?
C13 C12 C11 116.7(13) . . ?
C13 C12 C15 123.7(15) . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.6(13) . . ?
C14 C13 H13 118.2 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5(12) . . ?
C13 C14 H14 120.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 118.4(9) . . ?
C17 C16 N11 124.5(10) . . ?
N11 C16 C20 116.8(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 N1 124.8(9) . . ?
N5 C18 C17 126.4(9) . . ?
N5 C18 N1 108.8(8) . . ?
C20 C19 N3 126.5(11) . . ?
N5 C19 C20 124.5(10) . . ?
N5 C19 N3 108.9(9) . . ?
C16 C20 H20 122.3 . . ?
C19 C20 C16 115.5(11) . . ?
C19 C20 H20 122.3 . . ?
C22 C21 H21 128.3 . . ?
C22 C21 N1 103.5(10) . . ?
N1 C21 H21 128.3 . . ?
C21 C22 H22 125.8 . . ?
C21 C22 N2 108.4(11) . . ?
N2 C22 H22 125.8 . . ?
N1 C23 Fe1 112.8(8) . . ?
N2 C23 Fe1 141.8(9) . . ?
N2 C23 N1 105.3(9) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
N3 C25 Fe1 116.6(8) . . ?
N4 C25 Fe1 144.2(9) . . ?
N4 C25 N3 99.0(9) . . ?
C27 C26 H26 126.5 . . ?
C27 C26 N3 107.0(12) . . ?
N3 C26 H26 126.5 . . ?
C26 C27 H27 127.3 . . ?
C26 C27 N4 105.5(13) . . ?
N4 C27 H27 127.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
N7 C29 Fe1 144.0(8) . . ?
N7 C29 N8 102.5(8) . . ?
N8 C29 Fe1 113.5(8) . . ?
C31 C30 H30 126.4 . . ?
C31 C30 N7 107.2(12) . . ?
N7 C30 H30 126.4 . . ?
C30 C31 H31 127.2 . . ?
C30 C31 N8 105.7(11) . . ?
N8 C31 H31 127.2 . . ?
N9 C32 Fe1 113.5(8) . . ?
N10 C32 Fe1 141.6(8) . . ?
N10 C32 N9 104.5(10) . . ?
C34 C33 H33 128.7 . . ?
C34 C33 N9 102.5(10) . . ?
N9 C33 H33 128.7 . . ?
C33 C34 H34 125.0 . . ?
C33 C34 N10 110.0(11) . . ?
N10 C34 H34 125.0 . . ?
C36 C35 H35 121.6 . . ?
C39 C35 H35 121.6 . . ?
C39 C35 C36 116.9(9) . . ?
N6 C36 C35 123.0(9) . . ?
N6 C36 N9 109.7(9) . . ?
N9 C36 C35 127.3(10) . . ?
N6 C37 C38 123.1(10) . . ?
N6 C37 N8 111.2(9) . . ?
N8 C37 C38 125.7(10) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 C37 116.1(10) . . ?
C39 C38 H38 121.9 . . ?
C35 C39 C38 122.4(9) . . ?
C35 C39 C40 117.3(9) . . ?
C38 C39 C40 120.4(9) . . ?
O1 C40 C39 115.0(11) . . ?
O2 C40 C39 121.1(9) . . ?
O2 C40 O1 124.0(10) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
F10 F10 F10 85.5(5) 8_656 7_666 ?
F10 F10 P3 51.7(7) 7_666 7_666 ?
F10 F10 P3 51.7(7) 8_656 7_666 ?
F12 F10 F10 86.9(14) 8_656 8_656 ?
F12 F10 F10 84.8(14) 8_656 7_666 ?
F12 F10 P3 52.0(7) 8_656 7_666 ?
P3 F10 F10 73.7(8) . 7_666 ?
P3 F10 F10 73.7(8) . 8_656 ?
P3 F10 F12 151.9(12) . 8_656 ?
P3 F10 P3 100.0(9) . 7_666 ?
P3 F12 F10 73.7(9) . 7_666 ?
P4 F13 F14 51.2(6) . 4_665 ?
F14 F14 F13 77.8(18) 3_645 3_645 ?
F14 F14 F13 103.9(9) 4_665 3_645 ?
F14 F14 F14 89.996(6) 3_645 4_665 ?
P4 F14 F13 58.5(10) . 3_645 ?
P4 F14 F14 54.5(4) . 3_645 ?
P4 F14 F14 54.5(4) . 4_665 ?
C25 Fe1 C23 156.9(5) . . ?
C25 Fe1 C29 93.1(5) . . ?
C25 Fe1 C32 87.5(5) . . ?
C25 Fe1 N5 79.1(4) . . ?
C29 Fe1 C23 93.8(4) . . ?
C29 Fe1 C32 158.1(4) . . ?
C32 Fe1 C23 94.2(4) . . ?
N5 Fe1 C23 78.0(4) . . ?
N5 Fe1 C29 100.4(4) . . ?
N5 Fe1 C32 101.2(4) . . ?
N6 Fe1 C23 99.3(4) . . ?
N6 Fe1 C25 103.6(4) . . ?
N6 Fe1 C29 78.9(4) . . ?
N6 Fe1 C32 79.7(4) . . ?
N6 Fe1 N5 177.2(4) . . ?
C21 N1 C18 130.3(9) . . ?
C23 N1 C18 117.5(8) . . ?
C23 N1 C21 112.0(9) . . ?
C22 N2 C24 122.4(10) . . ?
C23 N2 C22 110.6(10) . . ?
C23 N2 C24 126.9(10) . . ?
C25 N3 C19 114.4(9) . . ?
C26 N3 C19 131.6(11) . . ?
C26 N3 C25 113.2(10) . . ?
C25 N4 C27 115.1(10) . . ?
C25 N4 C28 124.3(10) . . ?
C27 N4 C28 120.1(11) . . ?
C18 N5 C19 116.2(8) . . ?
C18 N5 Fe1 122.9(7) . . ?
C19 N5 Fe1 120.9(6) . . ?
C36 N6 Fe1 121.2(7) . . ?
C37 N6 C36 118.5(9) . . ?
C37 N6 Fe1 120.2(7) . . ?
C29 N7 C30 113.2(9) . . ?
C29 N7 C42 123.6(10) . . ?
C30 N7 C42 123.0(11) . . ?
C31 N8 C29 111.4(9) . . ?
C37 N8 C29 116.1(9) . . ?
C37 N8 C31 132.5(10) . . ?
C32 N9 C33 112.3(9) . . ?
C32 N9 C36 115.8(9) . . ?
C36 N9 C33 131.4(9) . . ?
C32 N10 C34 110.7(10) . . ?
C32 N10 C41 126.8(10) . . ?
C34 N10 C41 122.1(11) . . ?
C5 N11 C9 114.0(9) . . ?
C16 N11 C5 121.3(9) . . ?
C16 N11 C9 124.5(9) . . ?
C40 O1 H1 109.5 . . ?
F1 P1 F3 86.6(6) . . ?
F1 P1 F4 177.6(6) . . ?
F2 P1 F1 91.5(6) . . ?
F2 P1 F3 89.4(6) . . ?
F2 P1 F4 88.6(5) . . ?
F2 P1 F6 89.8(7) . . ?
F3 P1 F4 91.0(5) . . ?
F5 P1 F1 88.5(6) . . ?
F5 P1 F2 178.6(7) . . ?
F5 P1 F3 89.2(6) . . ?
F5 P1 F4 91.3(6) . . ?
F5 P1 F6 91.6(7) . . ?
F6 P1 F1 96.4(6) . . ?
F6 P1 F3 176.9(6) . . ?
F6 P1 F4 85.9(5) . . ?
F7 P2 F9 86.4(10) . 2_665 ?
F7 P2 F9 86.4(10) . . ?
F7 P2 F9 86.4(10) . 3_655 ?
F7 P2 F9 86.4(10) . 4_565 ?
F8 P2 F7 180.0 . . ?
F8 P2 F9 93.6(10) . 2_665 ?
F8 P2 F9 93.6(10) . 4_565 ?
F8 P2 F9 93.6(10) . 3_655 ?
F8 P2 F9 93.6(10) . . ?
F9 P2 F9 89.77(13) 2_665 4_565 ?
F9 P2 F9 89.77(13) 2_665 3_655 ?
F9 P2 F9 173(2) 3_655 4_565 ?
F9 P2 F9 173(2) 2_665 . ?
F9 P2 F9 89.77(13) 3_655 . ?
F9 P2 F9 89.77(13) 4_565 . ?
F10 P3 F10 54.6(5) 2_655 8_656 ?
F10 P3 F10 70.4(10) 7_666 8_656 ?
F10 P3 F10 54.6(5) . 8_656 ?
F10 P3 F10 89.7(12) . 2_655 ?
F10 P3 F10 54.6(5) . 7_666 ?
F10 P3 F10 54.6(5) 2_655 7_666 ?
F10 P3 F12 90.8(10) . . ?
F10 P3 F12 88.6(10) 2_655 . ?
F10 P3 F12 88.6(10) . 2_655 ?
F10 P3 F12 90.8(10) 2_655 2_655 ?
F11 P3 F10 178.7(10) 2_655 . ?
F11 P3 F10 124.9(9) . 7_666 ?
F11 P3 F10 124.9(9) 2_655 8_656 ?
F11 P3 F10 178.7(10) . 2_655 ?
F11 P3 F10 124.2(8) 2_655 7_666 ?
F11 P3 F10 124.2(8) . 8_656 ?
F11 P3 F10 89.1(8) . . ?
F11 P3 F10 89.1(8) 2_655 2_655 ?
F11 P3 F11 92.2(13) . 2_655 ?
F11 P3 F12 92.0(10) 2_655 2_655 ?
F11 P3 F12 88.7(9) . 2_655 ?
F11 P3 F12 88.7(9) 2_655 . ?
F11 P3 F12 92.0(10) . . ?
F12 P3 F10 124.7(9) 2_655 7_666 ?
F12 P3 F10 54.4(7) . 7_666 ?
F12 P3 F10 54.4(7) 2_655 8_656 ?
F12 P3 F10 124.7(9) . 8_656 ?
F12 P3 F12 179.1(13) . 2_655 ?
F13 P4 F13 74.0(7) . 4_665 ?
F13 P4 F13 116.6(16) . 2_755 ?
F13 P4 F13 74.0(7) 3_645 2_755 ?
F13 P4 F13 74.0(7) 2_755 4_665 ?
F13 P4 F13 74.0(7) . 3_645 ?
F13 P4 F13 116.6(16) 3_645 4_665 ?
F14 P4 F13 70.3(12) . 3_645 ?
F14 P4 F13 70.3(12) 2_755 4_665 ?
F14 P4 F13 70.3(12) 4_665 . ?
F14 P4 F13 159(2) 3_645 . ?
F14 P4 F13 126(2) 2_755 . ?
F14 P4 F13 90.5(16) 2_755 2_755 ?
F14 P4 F13 159(2) 2_755 3_645 ?
F14 P4 F13 159(2) 4_665 2_755 ?
F14 P4 F13 90.5(16) 4_665 4_665 ?
F14 P4 F13 70.3(12) 3_645 2_755 ?
F14 P4 F13 159(2) . 4_665 ?
F14 P4 F13 126(2) . 2_755 ?
F14 P4 F13 90.5(16) . . ?
F14 P4 F13 126(2) 4_665 3_645 ?
F14 P4 F13 90.5(16) 3_645 3_645 ?
F14 P4 F13 126(2) 3_645 4_665 ?
F14 P4 F14 71.1(8) 2_755 3_645 ?
F14 P4 F14 71.1(8) 3_645 . ?
F14 P4 F14 71.1(8) 4_665 . ?
F14 P4 F14 110.6(16) 4_665 3_645 ?
F14 P4 F14 110.6(16) 2_755 . ?
F14 P4 F14 71.1(8) 2_755 4_665 ?
F15 P5 F15 92.0(2) . 7_665 ?
F15 P5 F15 92.0(2) 7_665 2_655 ?
F15 P5 F15 92.0(2) 8_655 2_655 ?
F15 P5 F15 158.2(12) 8_655 7_665 ?
F15 P5 F15 158.2(12) . 2_655 ?
F15 P5 F15 92.0(2) . 8_655 ?
F15 P5 F16 70.9(7) 8_655 2_655 ?
F15 P5 F16 85.1(9) 8_655 7_665 ?
F15 P5 F16 130.7(10) 2_655 8_655 ?
F15 P5 F16 76.1(9) 2_655 2_655 ?
F15 P5 F16 76.1(9) . . ?
F15 P5 F16 70.9(7) 2_655 7_665 ?
F15 P5 F16 130.7(10) . 7_665 ?
F15 P5 F16 70.9(7) . 8_655 ?
F15 P5 F16 76.1(9) 7_665 7_665 ?
F15 P5 F16 85.1(9) . 2_655 ?
F15 P5 F16 85.1(9) 7_665 8_655 ?
F15 P5 F16 85.1(9) 2_655 . ?
F15 P5 F16 130.7(10) 7_665 2_655 ?
F15 P5 F16 130.7(10) 8_655 . ?
F15 P5 F16 70.9(7) 7_665 . ?
F15 P5 F16 76.1(9) 8_655 8_655 ?
F16 P5 F16 138.2(8) . 8_655 ?
F16 P5 F16 138.2(8) 7_665 2_655 ?
F16 P5 F16 138.2(8) 8_655 2_655 ?
F16 P5 F16 138.2(8) . 7_665 ?
F16 P5 F16 60.6(12) 8_655 7_665 ?
F16 P5 F16 60.6(12) . 2_655 ?
P5 F16 F16 59.7(6) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl1 0.82 2.09 2.728(8) 135.0 7_666 yes

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
C1 C2 C3 C4 -178.7(15) . . . . ?
C1 C2 C7 C6 176.5(15) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3 C4 C5 N11 175.3(12) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C4 C5 N11 C9 -62.4(15) . . . . ?
C4 C5 N11 C16 122.5(12) . . . . ?
C5 C6 C7 C2 3(3) . . . . ?
C6 C5 N11 C9 112.6(13) . . . . ?
C6 C5 N11 C16 -62.5(16) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C9 C14 C13 5.4(17) . . . . ?
C10 C9 N11 C5 -66.1(15) . . . . ?
C10 C9 N11 C16 108.8(14) . . . . ?
C10 C11 C12 C13 -0.3(19) . . . . ?
C10 C11 C12 C15 -178.9(12) . . . . ?
C11 C12 C13 C14 -0.4(19) . . . . ?
C12 C13 C14 C9 -2.2(18) . . . . ?
C14 C9 C10 C11 -6.4(19) . . . . ?
C14 C9 N11 C5 121.3(12) . . . . ?
C14 C9 N11 C16 -63.7(15) . . . . ?
C15 C12 C13 C14 178.1(12) . . . . ?
C16 C17 C18 N1 177.9(9) . . . . ?
C16 C17 C18 N5 -3.1(18) . . . . ?
C17 C16 C20 C19 -3.6(16) . . . . ?
C17 C16 N11 C5 -16.9(17) . . . . ?
C17 C16 N11 C9 168.5(11) . . . . ?
C17 C18 N1 C21 2.0(18) . . . . ?
C17 C18 N1 C23 177.2(10) . . . . ?
C17 C18 N5 C19 0.3(17) . . . . ?
C17 C18 N5 Fe1 -178.0(9) . . . . ?
C20 C16 C17 C18 4.7(16) . . . . ?
C20 C16 N11 C5 156.9(10) . . . . ?
C20 C16 N11 C9 -17.7(16) . . . . ?
C20 C19 N3 C25 -177.8(12) . . . . ?
C20 C19 N3 C26 -9(2) . . . . ?
C20 C19 N5 C18 0.8(17) . . . . ?
C20 C19 N5 Fe1 179.1(9) . . . . ?
C21 C22 N2 C23 2.0(15) . . . . ?
C21 C22 N2 C24 179.9(11) . . . . ?
C22 C21 N1 C18 177.6(11) . . . . ?
C22 C21 N1 C23 2.3(13) . . . . ?
C23 Fe1 N6 C36 89.1(8) . . . . ?
C23 Fe1 N6 C37 -88.5(8) . . . . ?
C25 Fe1 N6 C36 -88.2(8) . . . . ?
C25 Fe1 N6 C37 94.1(8) . . . . ?
C26 C27 N4 C25 4(3) . . . . ?
C26 C27 N4 C28 176.6(16) . . . . ?
C27 C26 N3 C19 -170.1(17) . . . . ?
C27 C26 N3 C25 -2(2) . . . . ?
C29 Fe1 N6 C36 -178.7(8) . . . . ?
C29 Fe1 N6 C37 3.6(8) . . . . ?
C30 C31 N8 C29 1.4(14) . . . . ?
C30 C31 N8 C37 178.7(11) . . . . ?
C31 C30 N7 C29 -1.3(16) . . . . ?
C31 C30 N7 C42 -175.7(12) . . . . ?
C32 Fe1 N6 C36 -3.4(8) . . . . ?
C32 Fe1 N6 C37 178.9(8) . . . . ?
C33 C34 N10 C32 1.7(15) . . . . ?
C33 C34 N10 C41 175.3(11) . . . . ?
C34 C33 N9 C32 -0.6(13) . . . . ?
C34 C33 N9 C36 -171.5(10) . . . . ?
C35 C36 N6 C37 2.1(14) . . . . ?
C35 C36 N6 Fe1 -175.6(7) . . . . ?
C35 C36 N9 C32 177.3(10) . . . . ?
C35 C36 N9 C33 -12.0(17) . . . . ?
C35 C39 C40 O1 178.3(10) . . . . ?
C35 C39 C40 O2 -0.6(14) . . . . ?
C36 C35 C39 C38 1.6(15) . . . . ?
C36 C35 C39 C40 -178.5(9) . . . . ?
C37 C38 C39 C35 -0.9(15) . . . . ?
C37 C38 C39 C40 179.2(9) . . . . ?
C38 C37 N6 C36 -1.3(15) . . . . ?
C38 C37 N6 Fe1 176.5(7) . . . . ?
C38 C37 N8 C29 -178.5(10) . . . . ?
C38 C37 N8 C31 4.4(19) . . . . ?
C38 C39 C40 O1 -1.8(14) . . . . ?
C38 C39 C40 O2 179.3(9) . . . . ?
C39 C35 C36 N6 -2.3(15) . . . . ?
C39 C35 C36 N9 178.0(9) . . . . ?
F10 F10 P3 F10 -45.0(5) 8_656 . . 2_655 ?
F10 F10 P3 F10 -90.0(10) 8_656 . . 7_666 ?
F10 F10 P3 F10 90.0(10) 7_666 . . 8_656 ?
F10 F10 P3 F10 45.0(5) 7_666 . . 2_655 ?
F10 F10 P3 F11 134.5(10) 8_656 . . . ?
F10 F10 P3 F11 -135.5(12) 7_666 . . . ?
F10 F10 P3 F12 45.8(10) 8_656 . . 2_655 ?
F10 F10 P3 F12 -43.6(12) 7_666 . . . ?
F10 F10 P3 F12 -133.6(11) 8_656 . . . ?
F10 F10 P3 F12 135.8(12) 7_666 . . 2_655 ?
F10 F12 P3 F10 -2.2(17) 7_666 . . 8_656 ?
F10 F12 P3 F10 43.7(10) 7_666 . . . ?
F10 F12 P3 F10 -46.0(11) 7_666 . . 2_655 ?
F10 F12 P3 F11 132.8(11) 7_666 . . . ?
F10 F12 P3 F11 -135.1(11) 7_666 . . 2_655 ?
F12 F10 P3 F10 3(2) 8_656 . . 2_655 ?
F12 F10 P3 F10 48(3) 8_656 . . 8_656 ?
F12 F10 P3 F10 -42(2) 8_656 . . 7_666 ?
F12 F10 P3 F11 -177(3) 8_656 . . . ?
F12 F10 P3 F12 -85(3) 8_656 . . . ?
F12 F10 P3 F12 94(3) 8_656 . . 2_655 ?
F13 F14 P4 F13 72.7(11) 3_645 . . . ?
F13 F14 P4 F13 113(4) 3_645 . . 4_665 ?
F13 F14 P4 F13 -51.4(14) 3_645 . . 2_755 ?
F13 F14 P4 F14 -98(2) 3_645 . . 3_645 ?
F13 F14 P4 F14 -158(2) 3_645 . . 2_755 ?
F13 F14 P4 F14 142(2) 3_645 . . 4_665 ?
F14 F13 P4 F13 -97(2) 4_665 . . 4_665 ?
F14 F13 P4 F13 138.9(19) 4_665 . . 3_645 ?
F14 F13 P4 F13 -158.8(19) 4_665 . . 2_755 ?
F14 F13 P4 F14 -46.6(18) 4_665 . . 2_755 ?
F14 F13 P4 F14 69.6(10) 4_665 . . . ?
F14 F13 P4 F14 96(4) 4_665 . . 3_645 ?
F14 F14 P4 F13 170.4(15) 3_645 . . . ?
F14 F14 P4 F13 167(2) 4_665 . . 2_755 ?
F14 F14 P4 F13 46.3(14) 3_645 . . 2_755 ?
F14 F14 P4 F13 -149(4) 3_645 . . 4_665 ?
F14 F14 P4 F13 -28(3) 4_665 . . 4_665 ?
F14 F14 P4 F13 -68.9(16) 4_665 . . . ?
F14 F14 P4 F13 -142(2) 4_665 . . 3_645 ?
F14 F14 P4 F13 98(2) 3_645 . . 3_645 ?
F14 F14 P4 F14 -60.3(5) 3_645 . . 2_755 ?
F14 F14 P4 F14 -120.7(10) 3_645 . . 4_665 ?
F14 F14 P4 F14 60.3(5) 4_665 . . 2_755 ?
F14 F14 P4 F14 120.7(10) 4_665 . . 3_645 ?
Fe1 C23 N1 C18 2.0(12) . . . . ?
Fe1 C23 N1 C21 178.0(7) . . . . ?
Fe1 C23 N2 C22 -179.1(10) . . . . ?
Fe1 C23 N2 C24 3(2) . . . . ?
Fe1 C25 N3 C19 -1.8(14) . . . . ?
Fe1 C25 N3 C26 -172.3(12) . . . . ?
Fe1 C25 N4 C27 169.3(16) . . . . ?
Fe1 C25 N4 C28 -3(3) . . . . ?
Fe1 C29 N7 C30 -178.5(12) . . . . ?
Fe1 C29 N7 C42 -4(2) . . . . ?
Fe1 C29 N8 C31 178.3(8) . . . . ?
Fe1 C29 N8 C37 0.5(12) . . . . ?
Fe1 C32 N9 C33 -172.5(7) . . . . ?
Fe1 C32 N9 C36 -0.1(11) . . . . ?
Fe1 C32 N10 C34 169.4(11) . . . . ?
Fe1 C32 N10 C41 -4(2) . . . . ?
N1 C18 N5 C19 179.4(9) . . . . ?
N1 C18 N5 Fe1 1.1(12) . . . . ?
N1 C21 C22 N2 -2.5(14) . . . . ?
N1 C23 N2 C22 -0.5(13) . . . . ?
N1 C23 N2 C24 -178.3(11) . . . . ?
N2 C23 N1 C18 -177.1(9) . . . . ?
N2 C23 N1 C21 -1.1(12) . . . . ?
N3 C19 C20 C16 179.2(11) . . . . ?
N3 C19 N5 C18 -177.7(9) . . . . ?
N3 C19 N5 Fe1 0.6(13) . . . . ?
N3 C25 N4 C27 -4.6(19) . . . . ?
N3 C25 N4 C28 -176.8(13) . . . . ?
N3 C26 C27 N4 -1(3) . . . . ?
N4 C25 N3 C19 174.3(11) . . . . ?
N4 C25 N3 C26 3.7(16) . . . . ?
N5 C18 N1 C21 -177.1(10) . . . . ?
N5 C18 N1 C23 -2.0(13) . . . . ?
N5 C19 C20 C16 0.9(18) . . . . ?
N5 C19 N3 C25 0.7(15) . . . . ?
N5 C19 N3 C26 169.1(16) . . . . ?
N6 C36 N9 C32 -2.4(12) . . . . ?
N6 C36 N9 C33 168.3(10) . . . . ?
N6 C37 C38 C39 0.6(15) . . . . ?
N6 C37 N8 C29 2.2(13) . . . . ?
N6 C37 N8 C31 -175.0(11) . . . . ?
N7 C29 N8 C31 -2.1(13) . . . . ?
N7 C29 N8 C37 -179.8(9) . . . . ?
N7 C30 C31 N8 -0.1(15) . . . . ?
N8 C29 N7 C30 2.1(13) . . . . ?
N8 C29 N7 C42 176.5(11) . . . . ?
N8 C37 C38 C39 -178.6(9) . . . . ?
N8 C37 N6 C36 178.1(8) . . . . ?
N8 C37 N6 Fe1 -4.2(11) . . . . ?
N9 C32 N10 C34 -1.9(13) . . . . ?
N9 C32 N10 C41 -175.2(11) . . . . ?
N9 C33 C34 N10 -0.6(14) . . . . ?
N9 C36 N6 C37 -178.2(8) . . . . ?
N9 C36 N6 Fe1 4.1(11) . . . . ?
N10 C32 N9 C33 1.6(12) . . . . ?
N10 C32 N9 C36 174.0(9) . . . . ?
N11 C5 C6 C7 -177.6(12) . . . . ?
N11 C9 C10 C11 -179.2(11) . . . . ?
N11 C9 C14 C13 178.3(10) . . . . ?
N11 C16 C17 C18 178.4(10) . . . . ?
N11 C16 C20 C19 -177.8(10) . . . . ?
P3 F10 P3 F10 0.002(3) 7_666 . . 2_655 ?
P3 F10 P3 F10 -45.0(5) 7_666 . . 7_666 ?
P3 F10 P3 F10 45.0(5) 7_666 . . 8_656 ?
P3 F10 P3 F11 179.5(10) 7_666 . . . ?
P3 F10 P3 F12 -88.6(10) 7_666 . . . ?
P3 F10 P3 F12 90.8(10) 7_666 . . 2_655 ?
F15 P5 F16 F16 -170.7(15) 7_665 . . 2_655 ?
F15 P5 F16 F16 -76.9(13) 2_655 . . 2_655 ?
F15 P5 F16 F16 92.1(14) . . . 2_655 ?
F15 P5 F16 F16 11.6(19) 8_655 . . 2_655 ?
F16 P5 F16 F16 130.81(17) 8_655 . . 2_655 ?
F16 P5 F16 F16 -130.81(17) 7_665 . . 2_655 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 30.2 3.7 ?
2 0.250 0.250 0.831 856.5 43.9 ?
3 0.000 0.500 0.000 30.2 3.7 ?
4 -0.250 0.750 0.169 856.5 43.9 ?
5 0.122 0.154 0.337 25.4 3.4 ?
6 0.154 0.378 0.337 25.4 3.4 ?
7 0.346 0.122 0.337 25.4 3.4 ?
8 0.378 0.346 0.337 25.4 3.4 ?
9 0.500 0.500 0.000 30.2 3.7 ?
10 0.500 1.000 0.000 30.2 3.7 ?
11 0.622 0.654 0.663 25.4 3.4 ?
12 0.654 0.878 0.663 25.4 3.4 ?
13 0.846 0.622 0.663 25.4 3.4 ?
14 0.878 0.846 0.663 25.4 3.4 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
