# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_193k
_database_code_depnum_ccdc_archive 'CCDC 2308920'
loop_
_audit_author_name
_audit_author_address
'Fangxue Xu'
;NanJingUnversity
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11.469 Fe K2 Mo N13 O1.734, 3.266(H2 O)'
_chemical_formula_sum            'C17 H18 Fe K2 Mo N13 O5'
_chemical_formula_weight         714.43
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2157 2.1595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.4434(16)
_cell_length_b                   10.5922(6)
_cell_length_c                   10.7999(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    193.00(10)
_cell_measurement_theta_max      54.069
_cell_measurement_theta_min      3.869
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    7.062
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.6866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26436
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.077
_diffrn_reflns_theta_min         3.933
_diffrn_ambient_temperature      193.00(10)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5087
_reflns_number_total             5282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.866(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+5.7562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.134(15)
 0.866(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5AA,H5AB} of O5A
 At 1.5 times of:
  {H2BA,H2BB} of O2B, {H2A,H2B} of O2, {H2AA,H2AB} of O2A, {H4A,H4B} of O4,
  {H1BA,H1BB} of O1B, {H3A,H3B} of O3, {H1A,H1B} of O1, {H5A,H5B} of O5, {H1AA,
  H1AB} of O1A
3. Restrained distances
 H5AA-O5A = O5A-H5AB
 0.85 with sigma of 0.005
 H5AA-H5AB
 1.388 with sigma of 0.01
 K1-O1A \\sim K1-O1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5 \\sim O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
K1 \\sim O1B \\sim O1A \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
K2 \\sim O2B \\sim O2 \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O5A) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2B) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(O1A)+Sof(H1AA)+Sof(H1AB)]+1*[Sof(O1B)+Sof(H1BA)+Sof(H1BB)]+1*[Sof(O1)+
 Sof(H1A)+Sof(H1B)]=1 with esd of 0.0001
 1*[Sof(O2)+Sof(H2A)+Sof(H2B)]+1*[Sof(O2A)+Sof(H2AA)+Sof(H2AB)]+1*[Sof(O2B)+
 Sof(H2BA)+Sof(H2BB)]=1 with esd of 0.0001
 Sof(O1A)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
 Sof(O1B)=Sof(H1BA)=Sof(H1BB)=FVAR(2)
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(3)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(4)
 Sof(O2A)=Sof(H2AA)=Sof(H2AB)=FVAR(5)
 Sof(O2B)=Sof(H2BA)=Sof(H2BB)=FVAR(6)
 Sof(O5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(7)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(7)
6.a Riding coordinates:
 O3(H3A,H3B), O1A(H1AA,H1AB), O2B(H2BA,H2BB), O2(H2A,H2B), O4(H4A,H4B), O5(H5A,
 H5B), O1B(H1BA,H1BB), O1(H1A,H1B), O2A(H2AA,H2AB), O5A(H5AA,H5AB)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C15(H15), C14(H14), C12(H12), C11(H11), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.22764(2) 0.23428(4) 0.87041(2) 0.01528(15) Uani 1 1 d . . . . .
N4 N 0.27240(18) -0.0592(4) 0.8743(8) 0.0245(10) Uani 1 1 d . . . . .
C4 C 0.2570(2) 0.0443(5) 0.8745(8) 0.0195(10) Uani 1 1 d . . . . .
C5 C 0.1608(2) 0.1088(6) 0.8771(9) 0.0328(14) Uani 1 1 d . . . . .
C6 C 0.1571(3) 0.3466(6) 0.8586(10) 0.0385(17) Uani 1 1 d . . . . .
N6 N 0.1196(3) 0.4071(8) 0.8521(14) 0.090(4) Uani 1 1 d . . . . .
C3 C 0.3125(3) 0.2463(6) 0.8492(8) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.1244(2) 0.0453(6) 0.8920(9) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.3562(3) 0.2520(7) 0.8214(8) 0.0451(18) Uani 1 1 d . . . . .
C7 C 0.2284(3) 0.2379(9) 1.0691(12) 0.016(2) Uani 1 1 d . . . . .
N1 N 0.2366(3) 0.2399(8) 0.5680(9) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.2474(2) 0.4308(5) 0.8731(8) 0.0189(10) Uani 1 1 d . . . . .
N2 N 0.25662(19) 0.5366(4) 0.8714(8) 0.0257(10) Uani 1 1 d . . . . .
Fe1 Fe 0.23244(3) 0.23733(6) 0.37133(17) 0.01159(19) Uani 1 1 d . . . . .
N9 N 0.31880(19) 0.2563(4) 0.3558(7) 0.0195(13) Uani 1 1 d . . . . .
N10 N 0.3977(2) 0.2780(5) 0.2839(6) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.3455(3) 0.2877(7) 0.2586(7) 0.0257(15) Uani 1 1 d . . . . .
H9 H 0.3309 0.3135 0.1816 0.031 Uiso 1 1 calc R U . . .
N8 N 0.3528(2) 0.2260(6) 0.4493(6) 0.0276(13) Uani 1 1 d . . . . .
C8 C 0.3998(3) 0.2393(7) 0.4034(7) 0.0278(16) Uani 1 1 d . . . . .
H8 H 0.4314 0.2239 0.4478 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4413(2) 0.3028(6) 0.2023(6) 0.0225(13) Uani 1 1 d . . . . .
C15 C 0.4891(2) 0.3318(7) 0.2519(6) 0.0297(15) Uani 1 1 d . . . . .
H15 H 0.4929 0.3420 0.3388 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5252(2) 0.3326(7) 0.0492(7) 0.0272(14) Uani 1 1 d . . . . .
C14 C 0.5326(2) 0.3465(7) 0.1733(6) 0.0268(14) Uani 1 1 d . . . . .
H14 H 0.5664 0.3656 0.2060 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4762(2) 0.3052(8) -0.0029(7) 0.0334(17) Uani 1 1 d . . . . .
H12 H 0.4721 0.2948 -0.0897 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4340(3) 0.2938(8) 0.0763(7) 0.0310(16) Uani 1 1 d . . . . .
H11 H 0.3998 0.2797 0.0439 0.037 Uiso 1 1 calc R U . . .
N11 N 0.57021(19) 0.3392(5) -0.0348(5) 0.0256(12) Uani 1 1 d . . . . .
C17 C 0.6182(2) 0.2902(7) -0.0142(6) 0.0253(14) Uani 1 1 d . . . . .
H17 H 0.6285 0.2498 0.0606 0.030 Uiso 1 1 calc R U . . .
N13 N 0.64845(18) 0.3050(5) -0.1088(5) 0.0229(12) Uani 1 1 d . . . . .
N12 N 0.6199(2) 0.3718(7) -0.1966(6) 0.0411(17) Uani 1 1 d . . . . .
C16 C 0.5736(3) 0.3905(9) -0.1486(8) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.5458 0.4346 -0.1886 0.052 Uiso 1 1 calc R U . . .
C1 C 0.2309(3) 0.2342(9) 0.6730(11) 0.018(2) Uani 1 1 d . . . . .
N7 N 0.2270(3) 0.2387(8) 1.1761(10) 0.020(2) Uani 1 1 d . . . . .
K1 K 0.32090(7) 0.02330(15) 0.6126(2) 0.0385(4) Uani 1 1 d D . . . .
K2 K 0.32706(8) 0.45849(16) 0.6329(2) 0.0484(5) Uani 1 1 d . . . . .
O3 O 0.4461(4) -0.0304(10) 0.9214(11) 0.113(3) Uani 1 1 d . . . . .
H3A H 0.4277 -0.0051 0.9846 0.169 Uiso 1 1 d R U . . .
H3B H 0.4453 -0.1123 0.9258 0.169 Uiso 1 1 d R U . . .
O1A O 0.4162(7) -0.037(3) 0.691(2) 0.079(6) Uani 0.360(4) 1 d D U P A 2
H1AA H 0.4174 -0.0299 0.7717 0.119 Uiso 0.360(4) 1 d R U P A 2
H1AB H 0.4385 0.0186 0.6645 0.119 Uiso 0.360(4) 1 d R U P A 2
O2B O 0.4566(12) 0.281(4) 0.689(2) 0.067(7) Uani 0.266(4) 1 d . U P B 3
H2BA H 0.4632 0.3264 0.7540 0.101 Uiso 0.266(4) 1 d R U P B 3
H2BB H 0.4629 0.3244 0.6225 0.101 Uiso 0.266(4) 1 d R U P B 3
O2 O 0.4473(11) 0.491(3) 0.565(2) 0.103(8) Uani 0.344(4) 1 d . U P C 1
H2A H 0.4634 0.5304 0.6248 0.155 Uiso 0.344(4) 1 d R U P C 1
H2B H 0.4497 0.5420 0.5021 0.155 Uiso 0.344(4) 1 d R U P C 1
O4 O 0.3613(3) 0.0217(8) 1.0861(9) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.3323 -0.0070 1.0541 0.131 Uiso 1 1 d R U . . .
H4B H 0.3553 0.0234 1.1654 0.131 Uiso 1 1 d R U . . .
O5 O 0.4833(5) -0.008(2) 0.3484(17) 0.126(6) Uani 0.613(14) 1 d . U P D -1
H5A H 0.4920 0.0320 0.4158 0.189 Uiso 0.613(14) 1 d R U P D -1
H5B H 0.4506 -0.0293 0.3597 0.189 Uiso 0.613(14) 1 d R U P D -1
O1B O 0.4033(8) -0.123(3) 0.676(2) 0.095(7) Uani 0.404(5) 1 d D U P A 3
H1BA H 0.3924 -0.1931 0.7097 0.143 Uiso 0.404(5) 1 d R U P A 3
H1BB H 0.4203 -0.0849 0.7354 0.143 Uiso 0.404(5) 1 d R U P A 3
O1 O 0.4305(12) 0.112(4) 0.691(3) 0.079(8) Uani 0.236(4) 1 d . U P A 1
H1A H 0.4332 0.1938 0.6825 0.119 Uiso 0.236(4) 1 d R U P A 1
H1B H 0.4537 0.0814 0.6407 0.119 Uiso 0.236(4) 1 d R U P A 1
O2A O 0.4437(8) 0.378(3) 0.674(2) 0.078(6) Uani 0.390(4) 1 d . U P C 2
H2AA H 0.4464 0.2968 0.6825 0.117 Uiso 0.390(4) 1 d R U P C 2
H2AB H 0.4610 0.3948 0.6065 0.117 Uiso 0.390(4) 1 d R U P C 2
O5A O 0.505(2) 0.014(7) 0.219(2) 0.123(8) Uani 0.387(14) 1 d D U P D -2
H5AA H 0.5423 0.0142 0.2030 0.148 Uiso 0.387(14) 1 d DR U P . .
H5AB H 0.4899 0.0235 0.1424 0.148 Uiso 0.387(14) 1 d DR U 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
Mo1 C4 2.147(5) . ?
Mo1 C5 2.159(6) . ?
Mo1 C6 2.156(6) . ?
Mo1 C3 2.175(8) . ?
Mo1 C7 2.147(13) . ?
Mo1 C2 2.142(5) . ?
Mo1 C1 2.134(12) . ?
N4 C4 1.164(7) . ?
N4 Fe1 2.159(5) 4_545 ?
N4 K1 3.205(8) . ?
C4 K1 3.269(8) . ?
C5 N5 1.156(9) . ?
C5 K2 3.203(9) 4_545 ?
C6 N6 1.152(10) . ?
C6 K1 3.368(9) 4 ?
N6 K1 3.424(13) 4 ?
C3 N3 1.153(11) . ?
C3 K1 3.486(8) . ?
C3 K2 3.263(9) . ?
N5 K2 3.023(9) 4_545 ?
N3 K1 3.429(8) . ?
N3 K2 3.079(8) . ?
C7 N7 1.156(9) . ?
C7 K1 3.306(9) 4 ?
C7 K2 3.350(9) 4_545 ?
N1 Fe1 2.127(10) . ?
N1 C1 1.144(9) . ?
N1 K1 3.177(9) . ?
N1 K2 3.339(8) . ?
C2 N2 1.145(7) . ?
C2 K1 3.266(8) 4 ?
C2 K2 3.306(8) . ?
N2 Fe1 2.144(5) 4 ?
N2 K1 3.271(8) 4 ?
N2 K2 3.245(8) . ?
Fe1 N4 2.159(5) 4_554 ?
Fe1 N2 2.144(5) 4_544 ?
Fe1 N9 2.213(5) . ?
Fe1 N13 2.194(5) 3_455 ?
Fe1 N7 2.113(10) 1_554 ?
N9 C9 1.294(10) . ?
N9 N8 1.368(9) . ?
N10 C9 1.360(9) . ?
N10 C8 1.355(10) . ?
N10 C10 1.441(8) . ?
C9 H9 0.9500 . ?
N8 C8 1.302(9) . ?
N8 K1 2.894(6) . ?
N8 K2 3.228(7) . ?
C8 H8 0.9500 . ?
C10 C15 1.364(9) . ?
C10 C11 1.377(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.404(9) . ?
C13 C14 1.362(9) . ?
C13 C12 1.399(9) . ?
C13 N11 1.463(8) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(10) . ?
C11 H11 0.9500 . ?
N11 C17 1.347(8) . ?
N11 C16 1.346(10) . ?
C17 H17 0.9500 . ?
C17 N13 1.288(8) . ?
N13 Fe1 2.194(5) 3_554 ?
N13 N12 1.389(8) . ?
N12 C16 1.303(9) . ?
N12 K2 2.906(7) 2_664 ?
C16 H16 0.9500 . ?
C1 K1 3.264(9) . ?
C1 K2 3.437(9) . ?
N7 Fe1 2.113(10) 1_556 ?
N7 K1 3.323(8) 4 ?
N7 K2 3.305(8) 4_545 ?
K1 C7 3.306(9) 4_544 ?
K1 C2 3.266(8) 4_544 ?
K1 N2 3.271(8) 4_544 ?
K1 N7 3.323(8) 4_544 ?
K1 O1A 2.650(16) . ?
K1 H1AA 3.0491 . ?
K1 H1AB 3.0455 . ?
K1 O1B 2.698(18) . ?
K1 H1BB 3.0770 . ?
K1 O1 3.06(3) . ?
K2 C5 3.203(9) 4_554 ?
K2 N5 3.023(9) 4_554 ?
K2 N12 2.906(7) 2_666 ?
K2 N7 3.305(8) 4_554 ?
K2 O2 3.16(3) . ?
K2 O2A 3.12(2) . ?
O3 H3A 0.8702 . ?
O3 H3B 0.8695 . ?
O1A H1AA 0.8702 . ?
O1A H1AB 0.8698 . ?
O2B H2BA 0.8699 . ?
O2B H2BB 0.8698 . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8700 . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8698 . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8703 . ?
O1B H1BA 0.8699 . ?
O1B H1BB 0.8699 . ?
O1 H1A 0.8703 . ?
O1 H1B 0.8701 . ?
O2A H2AA 0.8701 . ?
O2A H2AB 0.8694 . ?
O5A H5AA 0.9554 . ?
O5A H5AB 0.9208 . ?

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
C4 Mo1 C5 72.3(2) . . ?
C4 Mo1 C6 143.9(2) . . ?
C4 Mo1 C3 73.2(2) . . ?
C5 Mo1 C3 145.2(2) . . ?
C6 Mo1 C5 71.7(2) . . ?
C6 Mo1 C3 141.9(3) . . ?
C7 Mo1 C4 89.6(3) . . ?
C7 Mo1 C5 89.1(3) . . ?
C7 Mo1 C6 93.2(3) . . ?
C7 Mo1 C3 95.5(3) . . ?
C2 Mo1 C4 146.0(2) . . ?
C2 Mo1 C5 141.5(2) . . ?
C2 Mo1 C6 70.1(2) . . ?
C2 Mo1 C3 73.2(2) . . ?
C2 Mo1 C7 88.1(3) . . ?
C1 Mo1 C4 90.4(3) . . ?
C1 Mo1 C5 93.7(3) . . ?
C1 Mo1 C6 88.5(4) . . ?
C1 Mo1 C3 81.7(3) . . ?
C1 Mo1 C7 177.1(2) . . ?
C1 Mo1 C2 90.3(3) . . ?
C4 N4 Fe1 157.1(4) . 4_545 ?
C4 N4 K1 82.7(6) . . ?
Fe1 N4 K1 106.3(3) 4_545 . ?
Mo1 C4 K1 102.7(3) . . ?
N4 C4 Mo1 178.5(8) . . ?
N4 C4 K1 76.6(6) . . ?
Mo1 C5 K2 105.0(3) . 4_545 ?
N5 C5 Mo1 173.6(9) . . ?
N5 C5 K2 70.6(6) . 4_545 ?
Mo1 C6 K1 96.9(3) . 4 ?
N6 C6 Mo1 179.7(8) . . ?
N6 C6 K1 83.0(8) . 4 ?
C6 N6 K1 77.5(8) . 4 ?
Mo1 C3 K1 95.6(2) . . ?
Mo1 C3 K2 103.2(3) . . ?
N3 C3 Mo1 170.9(8) . . ?
N3 C3 K1 77.6(6) . . ?
N3 C3 K2 70.6(6) . . ?
K2 C3 K1 86.3(2) . . ?
C5 N5 K2 88.3(6) . 4_545 ?
C3 N3 K1 83.2(5) . . ?
C3 N3 K2 88.7(6) . . ?
K2 N3 K1 90.2(2) . . ?
Mo1 C7 K1 98.9(3) . 4 ?
Mo1 C7 K2 100.7(3) . 4_545 ?
N7 C7 Mo1 177.7(8) . . ?
N7 C7 K1 80.8(7) . 4 ?
N7 C7 K2 77.8(8) . 4_545 ?
K1 C7 K2 128.3(3) 4 4_545 ?
Fe1 N1 K1 100.1(3) . . ?
Fe1 N1 K2 104.6(3) . . ?
C1 N1 Fe1 169.2(8) . . ?
C1 N1 K1 84.1(8) . . ?
C1 N1 K2 85.2(7) . . ?
K1 N1 K2 90.2(2) . . ?
Mo1 C2 K1 100.2(2) . 4 ?
Mo1 C2 K2 102.7(3) . . ?
N2 C2 Mo1 177.6(7) . . ?
N2 C2 K1 80.1(5) . 4 ?
N2 C2 K2 77.0(5) . . ?
K1 C2 K2 157.11(18) 4 . ?
C2 N2 Fe1 175.5(5) . 4 ?
C2 N2 K1 79.7(5) . 4 ?
C2 N2 K2 82.9(5) . . ?
Fe1 N2 K1 97.0(2) 4 4 ?
Fe1 N2 K2 100.4(3) 4 . ?
K2 N2 K1 162.60(17) . 4 ?
N4 Fe1 N9 88.11(17) 4_554 . ?
N4 Fe1 N13 98.43(19) 4_554 3_455 ?
N1 Fe1 N4 88.6(3) . 4_554 ?
N1 Fe1 N2 90.4(3) . 4_544 ?
N1 Fe1 N9 91.4(3) . . ?
N1 Fe1 N13 87.3(3) . 3_455 ?
N2 Fe1 N4 175.7(2) 4_544 4_554 ?
N2 Fe1 N9 87.78(18) 4_544 . ?
N2 Fe1 N13 85.6(2) 4_544 3_455 ?
N13 Fe1 N9 173.31(19) 3_455 . ?
N7 Fe1 N4 90.2(3) 1_554 4_554 ?
N7 Fe1 N1 178.5(2) 1_554 . ?
N7 Fe1 N2 90.9(3) 1_554 4_544 ?
N7 Fe1 N9 89.3(3) 1_554 . ?
N7 Fe1 N13 92.0(2) 1_554 3_455 ?
C9 N9 Fe1 127.3(5) . . ?
C9 N9 N8 109.1(5) . . ?
N8 N9 Fe1 123.4(5) . . ?
C9 N10 C10 127.9(6) . . ?
C8 N10 C9 104.7(6) . . ?
C8 N10 C10 127.4(6) . . ?
N9 C9 N10 109.2(6) . . ?
N9 C9 H9 125.4 . . ?
N10 C9 H9 125.4 . . ?
N9 N8 K1 116.5(4) . . ?
N9 N8 K2 98.4(4) . . ?
C8 N8 N9 105.9(6) . . ?
C8 N8 K1 124.7(5) . . ?
C8 N8 K2 109.7(5) . . ?
K1 N8 K2 97.76(18) . . ?
N10 C8 H8 124.5 . . ?
N8 C8 N10 111.0(6) . . ?
N8 C8 H8 124.5 . . ?
C15 C10 N10 119.1(6) . . ?
C15 C10 C11 121.6(6) . . ?
C11 C10 N10 119.2(6) . . ?
C10 C15 H15 120.3 . . ?
C10 C15 C14 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C14 C13 C12 122.8(6) . . ?
C14 C13 N11 119.8(6) . . ?
C12 C13 N11 117.3(6) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 H14 120.9 . . ?
C13 C12 H12 121.2 . . ?
C11 C12 C13 117.6(6) . . ?
C11 C12 H12 121.2 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C17 N11 C13 126.1(6) . . ?
C16 N11 C13 129.4(6) . . ?
C16 N11 C17 104.4(5) . . ?
N11 C17 H17 124.4 . . ?
N13 C17 N11 111.3(6) . . ?
N13 C17 H17 124.4 . . ?
C17 N13 Fe1 129.3(4) . 3_554 ?
C17 N13 N12 107.0(5) . . ?
N12 N13 Fe1 123.2(4) . 3_554 ?
N13 N12 K2 120.3(4) . 2_664 ?
C16 N12 N13 106.2(6) . . ?
C16 N12 K2 125.3(6) . 2_664 ?
N11 C16 H16 124.5 . . ?
N12 C16 N11 111.0(6) . . ?
N12 C16 H16 124.5 . . ?
Mo1 C1 K1 103.1(3) . . ?
Mo1 C1 K2 98.8(3) . . ?
N1 C1 Mo1 174.1(8) . . ?
N1 C1 K1 75.5(8) . . ?
N1 C1 K2 75.4(7) . . ?
K1 C1 K2 87.1(2) . . ?
C7 N7 Fe1 174.5(7) . 1_556 ?
C7 N7 K1 79.1(7) . 4 ?
C7 N7 K2 82.2(8) . 4_545 ?
Fe1 N7 K1 103.7(3) 1_556 4 ?
Fe1 N7 K2 99.3(3) 1_556 4_545 ?
K2 N7 K1 129.3(2) 4_545 4 ?
N4 K1 C4 20.68(13) . . ?
N4 K1 C7 74.3(2) . 4_544 ?
N4 K1 C2 114.32(15) . 4_544 ?
N4 K1 N2 118.82(15) . 4_544 ?
N4 K1 C1 75.0(2) . . ?
N4 K1 N7 55.2(2) . 4_544 ?
N4 K1 H1AA 76.3 . . ?
N4 K1 H1AB 102.2 . . ?
N4 K1 H1BB 80.5 . . ?
C4 K1 C7 89.8(2) . 4_544 ?
C4 K1 N2 112.73(16) . 4_544 ?
C4 K1 N7 72.6(2) . 4_544 ?
C4 K1 H1AA 85.7 . . ?
C4 K1 H1AB 109.3 . . ?
C4 K1 H1BB 93.5 . . ?
C7 K1 N7 20.09(16) 4_544 4_544 ?
C7 K1 H1AA 102.5 4_544 . ?
C7 K1 H1AB 112.6 4_544 . ?
C7 K1 H1BB 91.8 4_544 . ?
N1 K1 N4 94.0(2) . . ?
N1 K1 C4 75.3(2) . . ?
N1 K1 C7 112.5(2) . 4_544 ?
N1 K1 C2 74.8(2) . 4_544 ?
N1 K1 N2 56.0(2) . 4_544 ?
N1 K1 C1 20.41(16) . . ?
N1 K1 N7 116.0(2) . 4_544 ?
N1 K1 H1AA 139.7 . . ?
N1 K1 H1AB 134.7 . . ?
N1 K1 H1BB 152.8 . . ?
C2 K1 C4 116.17(16) 4_544 . ?
C2 K1 C7 54.0(2) 4_544 4_544 ?
C2 K1 N2 20.17(13) 4_544 4_544 ?
C2 K1 N7 72.3(2) 4_544 4_544 ?
C2 K1 H1AA 145.0 4_544 . ?
C2 K1 H1AB 131.6 4_544 . ?
C2 K1 H1BB 131.8 4_544 . ?
N2 K1 C7 72.4(2) 4_544 4_544 ?
N2 K1 N7 88.99(19) 4_544 4_544 ?
N2 K1 H1AA 160.4 4_544 . ?
N2 K1 H1AB 137.7 4_544 . ?
N2 K1 H1BB 148.7 4_544 . ?
N8 K1 N4 147.92(17) . . ?
N8 K1 C4 128.01(17) . . ?
N8 K1 C7 134.3(3) . 4_544 ?
N8 K1 N1 64.0(2) . . ?
N8 K1 C2 83.63(17) . 4_544 ?
N8 K1 N2 69.62(15) . 4_544 ?
N8 K1 C1 79.1(2) . . ?
N8 K1 N7 154.4(2) . 4_544 ?
N8 K1 H1AA 104.8 . . ?
N8 K1 H1AB 81.3 . . ?
N8 K1 H1BB 108.0 . . ?
N8 K1 O1 71.7(7) . . ?
C1 K1 C4 55.4(2) . . ?
C1 K1 C7 112.8(3) . 4_544 ?
C1 K1 C2 89.4(2) . 4_544 ?
C1 K1 N2 72.9(2) . 4_544 ?
C1 K1 N7 108.8(2) . 4_544 ?
C1 K1 H1AA 125.4 . . ?
C1 K1 H1AB 131.6 . . ?
C1 K1 H1BB 138.2 . . ?
N7 K1 H1AA 90.6 4_544 . ?
N7 K1 H1AB 107.9 4_544 . ?
N7 K1 H1BB 82.8 4_544 . ?
O1A K1 N4 90.2(6) . . ?
O1A K1 C4 101.1(6) . . ?
O1A K1 C7 99.9(7) . 4_544 ?
O1A K1 N1 147.3(7) . . ?
O1A K1 C2 132.0(6) . 4_544 ?
O1A K1 N2 144.9(6) . 4_544 ?
O1A K1 N8 96.8(7) . . ?
O1A K1 C1 138.0(7) . . ?
O1A K1 N7 92.9(7) . 4_544 ?
O1A K1 H1AA 15.6 . . ?
O1A K1 H1AB 15.7 . . ?
H1AA K1 H1AB 26.1 . . ?
O1B K1 N4 85.3(5) . . ?
O1B K1 C4 101.8(6) . . ?
O1B K1 C7 78.8(6) . 4_544 ?
O1B K1 N1 168.1(7) . . ?
O1B K1 C2 116.3(7) . 4_544 ?
O1B K1 N2 134.2(7) . 4_544 ?
O1B K1 N8 111.3(5) . . ?
O1B K1 C1 152.6(7) . . ?
O1B K1 N7 73.2(6) . 4_544 ?
O1B K1 H1BB 15.6 . . ?
O1 K1 N4 100.9(6) . . ?
O1 K1 C4 101.0(6) . . ?
O1 K1 C7 131.8(7) . 4_544 ?
O1 K1 N1 115.7(7) . . ?
O1 K1 C2 142.8(6) . 4_544 ?
O1 K1 N2 139.1(7) . 4_544 ?
O1 K1 C1 111.8(7) . . ?
O1 K1 N7 123.8(8) . 4_544 ?
C5 K2 C3 166.1(2) 4_554 . ?
C5 K2 N1 103.3(2) 4_554 . ?
C5 K2 C2 141.25(17) 4_554 . ?
C5 K2 N2 127.65(16) 4_554 . ?
C5 K2 N8 80.23(16) 4_554 . ?
C5 K2 N7 73.5(2) 4_554 4_554 ?
C3 K2 N1 66.1(2) . . ?
C3 K2 C2 46.16(16) . . ?
C3 K2 N7 118.0(2) . 4_554 ?
N5 K2 C5 21.15(16) 4_554 4_554 ?
N5 K2 C3 150.71(19) 4_554 . ?
N5 K2 N3 133.4(2) 4_554 . ?
N5 K2 N1 108.2(2) 4_554 . ?
N5 K2 C2 162.34(17) 4_554 . ?
N5 K2 N2 146.20(16) 4_554 . ?
N5 K2 N8 67.72(17) 4_554 . ?
N5 K2 N7 91.1(2) 4_554 4_554 ?
N5 K2 O2 51.2(5) 4_554 . ?
N5 K2 O2A 79.4(5) 4_554 . ?
N3 K2 C5 154.2(2) . 4_554 ?
N3 K2 C3 20.69(19) . . ?
N3 K2 N1 79.2(2) . . ?
N3 K2 C2 64.26(18) . . ?
N3 K2 N2 77.84(19) . . ?
N3 K2 N8 79.35(19) . . ?
N3 K2 N7 130.1(2) . 4_554 ?
N3 K2 O2 89.9(6) . . ?
N3 K2 O2A 58.9(6) . . ?
C2 K2 N1 71.4(2) . . ?
N2 K2 C3 62.91(17) . . ?
N2 K2 N1 87.9(2) . . ?
N2 K2 C2 20.10(13) . . ?
N2 K2 N7 55.2(2) . 4_554 ?
N8 K2 C3 86.40(18) . . ?
N8 K2 N1 58.81(18) . . ?
N8 K2 C2 122.60(15) . . ?
N8 K2 N2 142.54(14) . . ?
N8 K2 N7 148.9(2) . 4_554 ?
N12 K2 C5 101.2(2) 2_666 4_554 ?
N12 K2 C3 91.4(2) 2_666 . ?
N12 K2 N5 99.6(2) 2_666 4_554 ?
N12 K2 N3 84.7(2) 2_666 . ?
N12 K2 N1 151.9(2) 2_666 . ?
N12 K2 C2 80.92(18) 2_666 . ?
N12 K2 N2 66.16(16) 2_666 . ?
N12 K2 N8 140.07(17) 2_666 . ?
N12 K2 N7 63.1(2) 2_666 4_554 ?
N12 K2 O2 68.3(4) 2_666 . ?
N12 K2 O2A 68.7(4) 2_666 . ?
N7 K2 N1 111.4(2) 4_554 . ?
N7 K2 C2 73.34(19) 4_554 . ?
O2 K2 C5 69.7(5) . 4_554 ?
O2 K2 C3 110.5(6) . . ?
O2 K2 N1 133.9(5) . . ?
O2 K2 C2 141.6(5) . . ?
O2 K2 N2 133.6(4) . . ?
O2 K2 N8 75.2(5) . . ?
O2 K2 N7 109.7(6) . 4_554 ?
O2A K2 C5 99.6(5) . 4_554 ?
O2A K2 C3 79.5(6) . . ?
O2A K2 N1 119.8(5) . . ?
O2A K2 C2 116.6(5) . . ?
O2A K2 N2 118.8(4) . . ?
O2A K2 N8 71.7(4) . . ?
O2A K2 N7 128.4(5) . 4_554 ?
H3A O3 H3B 104.5 . . ?
K1 O1A H1AA 109.2 . . ?
K1 O1A H1AB 109.0 . . ?
H1AA O1A H1AB 104.5 . . ?
H2BA O2B H2BB 109.5 . . ?
K2 O2 H2A 109.6 . . ?
K2 O2 H2B 108.5 . . ?
H2A O2 H2B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
K1 O1B H1BA 110.3 . . ?
K1 O1B H1BB 107.8 . . ?
H1BA O1B H1BB 104.5 . . ?
K1 O1 H1A 110.3 . . ?
K1 O1 H1B 109.2 . . ?
H1A O1 H1B 104.5 . . ?
K2 O2A H2AA 111.1 . . ?
K2 O2A H2AB 107.9 . . ?
H2AA O2A H2AB 104.5 . . ?
H5AA O5A H5AB 105.1 . . ?

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 N4 C4 K1 -115(2) 4_545 . . . ?
Fe1 N1 C1 K1 114(5) . . . . ?
Fe1 N1 C1 K2 -156(5) . . . . ?
Fe1 N9 C9 N10 -174.7(4) . . . . ?
Fe1 N9 N8 C8 174.9(5) . . . . ?
Fe1 N9 N8 K1 31.3(6) . . . . ?
Fe1 N9 N8 K2 -71.7(4) . . . . ?
Fe1 N13 N12 C16 -173.3(6) 3_554 . . . ?
Fe1 N13 N12 K2 -23.2(7) 3_554 . . 2_664 ?
N9 N8 C8 N10 0.5(8) . . . . ?
N10 C10 C15 C14 175.1(7) . . . . ?
N10 C10 C11 C12 -173.8(7) . . . . ?
C9 N9 N8 C8 -0.7(8) . . . . ?
C9 N9 N8 K1 -144.2(4) . . . . ?
C9 N9 N8 K2 112.7(5) . . . . ?
C9 N10 C8 N8 -0.1(8) . . . . ?
C9 N10 C10 C15 156.9(7) . . . . ?
C9 N10 C10 C11 -24.6(11) . . . . ?
N8 N9 C9 N10 0.6(8) . . . . ?
C8 N10 C9 N9 -0.3(8) . . . . ?
C8 N10 C10 C15 -23.4(11) . . . . ?
C8 N10 C10 C11 155.1(8) . . . . ?
C10 N10 C9 N9 179.5(6) . . . . ?
C10 N10 C8 N8 -179.9(6) . . . . ?
C10 C15 C14 C13 0.8(12) . . . . ?
C15 C10 C11 C12 4.7(13) . . . . ?
C13 C12 C11 C10 -3.3(13) . . . . ?
C13 N11 C17 N13 176.1(6) . . . . ?
C13 N11 C16 N12 -176.8(7) . . . . ?
C14 C13 C12 C11 0.9(13) . . . . ?
C14 C13 N11 C17 39.6(11) . . . . ?
C14 C13 N11 C16 -142.3(9) . . . . ?
C12 C13 C14 C15 0.4(12) . . . . ?
C12 C13 N11 C17 -137.1(8) . . . . ?
C12 C13 N11 C16 41.0(11) . . . . ?
C11 C10 C15 C14 -3.3(12) . . . . ?
N11 C13 C14 C15 -176.1(6) . . . . ?
N11 C13 C12 C11 177.5(7) . . . . ?
N11 C17 N13 Fe1 173.8(4) . . . 3_554 ?
N11 C17 N13 N12 2.2(8) . . . . ?
C17 N11 C16 N12 1.6(10) . . . . ?
C17 N13 N12 C16 -1.2(9) . . . . ?
C17 N13 N12 K2 149.0(5) . . . 2_664 ?
N13 N12 C16 N11 -0.3(10) . . . . ?
C16 N11 C17 N13 -2.4(8) . . . . ?
K1 C3 N3 K2 90.38(19) . . . . ?
K1 C7 N7 K2 132.59(14) 4 . . 4_545 ?
K1 N1 C1 K2 90.71(16) . . . . ?
K1 C2 N2 K2 179.54(18) 4 . . . ?
K1 N8 C8 N10 140.2(5) . . . . ?
K2 C3 N3 K1 -90.38(19) . . . . ?
K2 C7 N7 K1 -132.59(14) 4_545 . . 4 ?
K2 N1 C1 K1 -90.71(16) . . . . ?
K2 C2 N2 K1 -179.54(18) . . . 4 ?
K2 N8 C8 N10 -104.8(6) . . . . ?
K2 N12 C16 N11 -148.6(5) 2_664 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.134(15)
2 0.866(15)

# start Validation Reply Form
_vrf_PLAT420_193k                
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: Checked, there is no suitable acceptor atom found for  O5      
--H5A to form H-bond.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_100k
_database_code_depnum_ccdc_archive 'CCDC 2308921'
loop_
_audit_author_name
_audit_author_address
'Fangxue Xu'
;NanJingUnversity
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11.47 Fe K2 Mo N13 O1.735, 3.265(H2 O)'
_chemical_formula_sum            'C17 H18 Fe K2 Mo N13 O5'
_chemical_formula_weight         714.43
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2157 2.1595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.4069(17)
_cell_length_b                   10.5615(7)
_cell_length_c                   10.7684(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2889.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      56.4055
_cell_measurement_theta_min      3.8765
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27951
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.401
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5300
_reflns_number_total             5706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.912(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.134
_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)+(0.0703P)²+6.8989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.088(17)
 0.912(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5AA,H5AB} of O5A
 At 1.5 times of:
  {H3A,H3B} of O3, {H4A,H4B} of O4, {H2AA,H2AB} of O2A, {H5A,H5B} of O5,
  {H1BA,H1BB} of O1B, {H1A,H1B} of O1, {H2BA,H2BB} of O2B, {H2A,H2B} of O2,
  {H1AA,H1AB} of O1A
3. Restrained distances
 H5AA-O5A = O5A-H5AB
 0.85 with sigma of 0.005
 H5AA-H5AB
 1.388 with sigma of 0.01
 K1-O1A \\sim K1-O1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5 \\sim O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
K1 \\sim O1B \\sim O1A \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
K2 \\sim O2B \\sim O2 \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O5A) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2B) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Others
 1*[Sof(O1A)+Sof(H1AA)+Sof(H1AB)]+1*[Sof(O1B)+Sof(H1BA)+Sof(H1BB)]+1*[Sof(O1)+
 Sof(H1A)+Sof(H1B)]=1 with esd of 0.0001
 1*[Sof(O2)+Sof(H2A)+Sof(H2B)]+1*[Sof(O2A)+Sof(H2AA)+Sof(H2AB)]+1*[Sof(O2B)+
 Sof(H2BA)+Sof(H2BB)]=1 with esd of 0.0001
 Sof(O1A)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
 Sof(O1B)=Sof(H1BA)=Sof(H1BB)=FVAR(2)
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(3)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(4)
 Sof(O2A)=Sof(H2AA)=Sof(H2AB)=FVAR(5)
 Sof(O2B)=Sof(H2BA)=Sof(H2BB)=FVAR(6)
 Sof(O5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(7)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(7)
6.a Riding coordinates:
 O3(H3A,H3B), O1A(H1AA,H1AB), O2B(H2BA,H2BB), O2(H2A,H2B), O4(H4A,H4B), O5(H5A,
 H5B), O1B(H1BA,H1BB), O1(H1A,H1B), O2A(H2AA,H2AB), O5A(H5AA,H5AB)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C15(H15), C14(H14), C12(H12), C11(H11), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.22781(2) 0.23662(4) 0.87044(4) 0.01518(17) Uani 1 1 d . . . . .
N4 N 0.2729(2) -0.0569(5) 0.8751(9) 0.0216(12) Uani 1 1 d . . . . .
C4 C 0.2576(2) 0.0460(6) 0.8747(9) 0.0178(12) Uani 1 1 d . . . . .
C5 C 0.1609(3) 0.1106(7) 0.8761(10) 0.0305(16) Uani 1 1 d . . . . .
C6 C 0.1567(3) 0.3497(7) 0.8580(11) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.1194(4) 0.4104(9) 0.8508(15) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.3133(4) 0.2494(6) 0.8478(9) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.1245(3) 0.0465(7) 0.8899(10) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.3566(3) 0.2556(7) 0.8210(9) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.2286(3) 0.2394(9) 1.0694(14) 0.017(3) Uani 1 1 d . . . . .
N1 N 0.2370(4) 0.2414(8) 0.5670(11) 0.018(2) Uani 1 1 d . . . . .
C2 C 0.2470(2) 0.4336(6) 0.8738(9) 0.0162(12) Uani 1 1 d . . . . .
N2 N 0.2563(2) 0.5399(5) 0.8711(9) 0.0227(12) Uani 1 1 d . . . . .
Fe1 Fe 0.23250(3) 0.23965(8) 0.3711(2) 0.0109(2) Uani 1 1 d . . . . .
N9 N 0.3187(2) 0.2596(5) 0.3553(8) 0.0171(15) Uani 1 1 d . . . . .
N10 N 0.3975(2) 0.2797(6) 0.2846(6) 0.0181(13) Uani 1 1 d . . . . .
C9 C 0.3454(3) 0.2900(8) 0.2588(8) 0.0233(16) Uani 1 1 d . . . . .
H9 H 0.3310 0.3156 0.1814 0.028 Uiso 1 1 calc R U . . .
N8 N 0.3529(3) 0.2279(7) 0.4512(7) 0.0228(14) Uani 1 1 d . . . . .
C8 C 0.3995(3) 0.2412(7) 0.4047(8) 0.0226(18) Uani 1 1 d . . . . .
H8 H 0.4312 0.2260 0.4491 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4413(3) 0.3035(7) 0.2027(7) 0.0186(15) Uani 1 1 d . . . . .
C15 C 0.4897(3) 0.3325(8) 0.2522(8) 0.0251(16) Uani 1 1 d . . . . .
H15 H 0.4938 0.3428 0.3393 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5255(3) 0.3327(8) 0.0485(8) 0.0241(17) Uani 1 1 d . . . . .
C14 C 0.5327(3) 0.3464(8) 0.1732(7) 0.0229(16) Uani 1 1 d . . . . .
H14 H 0.5666 0.3651 0.2058 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4761(3) 0.3053(9) -0.0031(8) 0.0284(18) Uani 1 1 d . . . . .
H12 H 0.4720 0.2945 -0.0902 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4339(3) 0.2945(9) 0.0763(8) 0.0288(18) Uani 1 1 d . . . . .
H11 H 0.3996 0.2808 0.0438 0.035 Uiso 1 1 calc R U . . .
N11 N 0.5704(2) 0.3386(6) -0.0353(6) 0.0226(13) Uani 1 1 d . . . . .
C17 C 0.6185(3) 0.2879(8) -0.0145(8) 0.0228(16) Uani 1 1 d . . . . .
H17 H 0.6286 0.2465 0.0601 0.027 Uiso 1 1 calc R U . . .
N13 N 0.6487(2) 0.3032(6) -0.1093(6) 0.0203(14) Uani 1 1 d . . . . .
N12 N 0.6205(3) 0.3694(8) -0.1983(7) 0.0364(18) Uani 1 1 d . . . . .
C16 C 0.5741(3) 0.3897(10) -0.1496(9) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.5465 0.4346 -0.1898 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2311(3) 0.2368(10) 0.6730(13) 0.016(3) Uani 1 1 d . . . . .
N7 N 0.2272(3) 0.2417(8) 1.1761(11) 0.017(2) Uani 1 1 d . . . . .
K1 K 0.32148(8) 0.02487(17) 0.6133(3) 0.0340(5) Uani 1 1 d D . . . .
K2 K 0.32673(9) 0.46066(18) 0.6319(3) 0.0415(5) Uani 1 1 d . . . . .
O3 O 0.4471(4) -0.0316(10) 0.9178(12) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.4286 -0.0063 0.9810 0.143 Uiso 1 1 d R U . . .
H3B H 0.4462 -0.1135 0.9223 0.143 Uiso 1 1 d R U . . .
O1A O 0.4163(6) -0.039(3) 0.692(2) 0.056(6) Uani 0.349(4) 1 d D U P A 2
H1AA H 0.4175 -0.0313 0.7726 0.085 Uiso 0.349(4) 1 d R U P A 2
H1AB H 0.4386 0.0172 0.6654 0.085 Uiso 0.349(4) 1 d R U P A 2
O2B O 0.4550(11) 0.312(3) 0.689(3) 0.041(6) Uani 0.265(4) 1 d . U P B 3
H2BA H 0.4616 0.3575 0.7542 0.062 Uiso 0.265(4) 1 d R U P B 3
H2BB H 0.4613 0.3556 0.6226 0.062 Uiso 0.265(4) 1 d R U P B 3
O2 O 0.4501(12) 0.498(3) 0.557(2) 0.098(8) Uani 0.375(4) 1 d . U P C 1
H2A H 0.4662 0.5373 0.6172 0.147 Uiso 0.375(4) 1 d R U P C 1
H2B H 0.4526 0.5488 0.4944 0.147 Uiso 0.375(4) 1 d R U P C 1
O4 O 0.3616(3) 0.0242(8) 1.0860(9) 0.073(3) Uani 1 1 d . . . . .
H4A H 0.3326 -0.0044 1.0540 0.109 Uiso 1 1 d R U . . .
H4B H 0.3556 0.0260 1.1653 0.109 Uiso 1 1 d R U . . .
O5 O 0.4822(5) 0.003(2) 0.3476(17) 0.104(6) Uani 0.620(15) 1 d . U P D -1
H5A H 0.4909 0.0429 0.4150 0.156 Uiso 0.620(15) 1 d R U P D -1
H5B H 0.4495 -0.0184 0.3589 0.156 Uiso 0.620(15) 1 d R U P D -1
O1B O 0.4039(8) -0.127(3) 0.671(3) 0.085(8) Uani 0.383(4) 1 d D U P A 3
H1BA H 0.3929 -0.1967 0.7043 0.127 Uiso 0.383(4) 1 d R U P A 3
H1BB H 0.4208 -0.0886 0.7299 0.127 Uiso 0.383(4) 1 d R U P A 3
O1 O 0.4326(11) 0.121(4) 0.689(3) 0.073(8) Uani 0.269(4) 1 d . U P A 1
H1A H 0.4354 0.2027 0.6800 0.109 Uiso 0.269(4) 1 d R U P A 1
H1B H 0.4559 0.0903 0.6382 0.109 Uiso 0.269(4) 1 d R U P A 1
O2A O 0.4439(9) 0.386(3) 0.672(2) 0.061(6) Uani 0.360(4) 1 d . U P C 2
H2AA H 0.4465 0.3043 0.6809 0.092 Uiso 0.360(4) 1 d R U P C 2
H2AB H 0.4611 0.4023 0.6048 0.092 Uiso 0.360(4) 1 d R U P C 2
O5A O 0.505(3) 0.013(8) 0.219(2) 0.102(8) Uani 0.380(15) 1 d D U P D -2
H5AA H 0.5415 0.0129 0.2030 0.122 Uiso 0.380(15) 1 d DR U P . .
H5AB H 0.4891 0.0222 0.1425 0.122 Uiso 0.380(15) 1 d DR U 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
Mo1 C4 2.151(7) . ?
Mo1 C5 2.160(7) . ?
Mo1 C6 2.170(8) . ?
Mo1 C3 2.190(10) . ?
Mo1 C7 2.143(15) . ?
Mo1 C2 2.137(6) . ?
Mo1 C1 2.127(14) . ?
N4 C4 1.155(9) . ?
N4 Fe1 2.153(6) 4_545 ?
N4 K1 3.196(9) . ?
C4 K1 3.256(9) . ?
C5 N5 1.156(11) . ?
C5 K2 3.193(10) 4_545 ?
C6 N6 1.148(12) . ?
C6 K1 3.360(11) 4 ?
N6 K1 3.423(14) 4 ?
C3 N3 1.140(13) . ?
C3 K1 3.469(9) . ?
C3 K2 3.240(9) . ?
N5 K2 3.026(10) 4_545 ?
N3 K1 3.425(9) . ?
N3 K2 3.068(9) . ?
C7 N7 1.149(12) . ?
C7 K1 3.306(10) 4 ?
C7 K2 3.331(10) 4_545 ?
N1 Fe1 2.113(11) . ?
N1 C1 1.153(11) . ?
N1 K1 3.175(9) . ?
N1 K2 3.323(9) . ?
C2 N2 1.148(9) . ?
C2 K1 3.257(9) 4 ?
C2 K2 3.312(9) . ?
N2 Fe1 2.129(6) 4 ?
N2 K1 3.277(9) 4 ?
N2 K2 3.245(8) . ?
Fe1 N4 2.153(6) 4_554 ?
Fe1 N2 2.129(6) 4_544 ?
Fe1 N9 2.207(6) . ?
Fe1 N13 2.186(6) 3_455 ?
Fe1 N7 2.104(12) 1_554 ?
N9 C9 1.282(12) . ?
N9 N8 1.390(10) . ?
N10 C9 1.358(10) . ?
N10 C8 1.357(11) . ?
N10 C10 1.440(9) . ?
C9 H9 0.9500 . ?
N8 C8 1.294(11) . ?
N8 K1 2.878(7) . ?
N8 K2 3.205(8) . ?
C8 H8 0.9500 . ?
C10 C15 1.376(10) . ?
C10 C11 1.378(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(10) . ?
C13 C14 1.363(11) . ?
C13 C12 1.403(10) . ?
C13 N11 1.456(9) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(11) . ?
C11 H11 0.9500 . ?
N11 C17 1.352(10) . ?
N11 C16 1.347(11) . ?
C17 H17 0.9500 . ?
C17 N13 1.288(10) . ?
N13 Fe1 2.186(6) 3_554 ?
N13 N12 1.386(9) . ?
N12 C16 1.308(11) . ?
N12 K2 2.892(8) 2_664 ?
C16 H16 0.9500 . ?
C1 K1 3.271(10) . ?
C1 K2 3.419(10) . ?
N7 Fe1 2.104(12) 1_556 ?
N7 K1 3.307(9) 4 ?
N7 K2 3.304(9) 4_545 ?
K1 C7 3.306(10) 4_544 ?
K1 C2 3.258(9) 4_544 ?
K1 N2 3.277(9) 4_544 ?
K1 N7 3.307(9) 4_544 ?
K1 O1A 2.642(16) . ?
K1 H1AA 3.0399 . ?
K1 H1AB 3.0294 . ?
K1 O1B 2.71(2) . ?
K1 H1BB 3.0634 . ?
K1 O1 3.11(3) . ?
K2 C5 3.193(10) 4_554 ?
K2 N5 3.026(10) 4_554 ?
K2 N12 2.892(8) 2_666 ?
K2 N7 3.304(9) 4_554 ?
K2 O2 3.26(3) . ?
K2 O2A 3.11(2) . ?
O3 H3A 0.8681 . ?
O3 H3B 0.8670 . ?
O1A H1AA 0.8677 . ?
O1A H1AB 0.8675 . ?
O2B H2BA 0.8675 . ?
O2B H2BB 0.8672 . ?
O2 H2A 0.8678 . ?
O2 H2B 0.8675 . ?
O4 H4A 0.8679 . ?
O4 H4B 0.8674 . ?
O5 H5A 0.8679 . ?
O5 H5B 0.8690 . ?
O1B H1BA 0.8675 . ?
O1B H1BB 0.8678 . ?
O1 H1A 0.8678 . ?
O1 H1B 0.8683 . ?
O2A H2AA 0.8676 . ?
O2A H2AB 0.8671 . ?
O5A H5AA 0.9543 . ?
O5A H5AB 0.9185 . ?

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
C4 Mo1 C5 72.6(2) . . ?
C4 Mo1 C6 144.1(3) . . ?
C4 Mo1 C3 73.2(2) . . ?
C5 Mo1 C6 71.7(3) . . ?
C5 Mo1 C3 145.3(3) . . ?
C6 Mo1 C3 141.7(3) . . ?
C7 Mo1 C4 89.3(4) . . ?
C7 Mo1 C5 89.3(4) . . ?
C7 Mo1 C6 93.5(4) . . ?
C7 Mo1 C3 95.8(3) . . ?
C2 Mo1 C4 146.1(2) . . ?
C2 Mo1 C5 141.1(3) . . ?
C2 Mo1 C6 69.8(3) . . ?
C2 Mo1 C3 73.5(2) . . ?
C2 Mo1 C7 88.1(4) . . ?
C1 Mo1 C4 90.5(4) . . ?
C1 Mo1 C5 93.4(4) . . ?
C1 Mo1 C6 88.3(4) . . ?
C1 Mo1 C3 81.4(3) . . ?
C1 Mo1 C7 177.1(2) . . ?
C1 Mo1 C2 90.4(4) . . ?
C4 N4 Fe1 156.6(5) . 4_545 ?
C4 N4 K1 82.7(6) . . ?
Fe1 N4 K1 106.1(3) 4_545 . ?
Mo1 C4 K1 102.8(3) . . ?
N4 C4 Mo1 178.6(8) . . ?
N4 C4 K1 76.7(6) . . ?
Mo1 C5 K2 104.6(3) . 4_545 ?
N5 C5 Mo1 174.0(10) . . ?
N5 C5 K2 71.2(7) . 4_545 ?
Mo1 C6 K1 96.6(3) . 4 ?
N6 C6 Mo1 179.3(10) . . ?
N6 C6 K1 83.4(9) . 4 ?
C6 N6 K1 77.2(8) . 4 ?
Mo1 C3 K1 95.6(3) . . ?
Mo1 C3 K2 103.1(3) . . ?
N3 C3 Mo1 171.8(8) . . ?
N3 C3 K1 78.3(6) . . ?
N3 C3 K2 71.2(6) . . ?
K2 C3 K1 86.7(2) . . ?
C5 N5 K2 87.6(7) . 4_545 ?
C3 N3 K1 82.7(6) . . ?
C3 N3 K2 88.2(6) . . ?
K2 N3 K1 90.3(2) . . ?
Mo1 C7 K1 98.8(4) . 4 ?
Mo1 C7 K2 100.7(4) . 4_545 ?
N7 C7 Mo1 177.7(9) . . ?
N7 C7 K1 80.0(8) . 4 ?
N7 C7 K2 78.7(8) . 4_545 ?
K1 C7 K2 127.9(3) 4 4_545 ?
Fe1 N1 K1 100.8(3) . . ?
Fe1 N1 K2 104.7(3) . . ?
C1 N1 Fe1 168.9(9) . . ?
C1 N1 K1 84.4(8) . . ?
C1 N1 K2 84.9(7) . . ?
K1 N1 K2 90.3(2) . . ?
Mo1 C2 K1 100.4(3) . 4 ?
Mo1 C2 K2 102.1(3) . . ?
N2 C2 Mo1 177.3(8) . . ?
N2 C2 K1 80.8(6) . 4 ?
N2 C2 K2 76.7(6) . . ?
K1 C2 K2 157.5(2) 4 . ?
C2 N2 Fe1 175.5(6) . 4 ?
C2 N2 K1 78.9(6) . 4 ?
C2 N2 K2 83.2(6) . . ?
Fe1 N2 K1 97.4(3) 4 4 ?
Fe1 N2 K2 100.5(3) 4 . ?
K2 N2 K1 162.1(2) . 4 ?
N4 Fe1 N9 88.3(2) 4_554 . ?
N4 Fe1 N13 98.2(2) 4_554 3_455 ?
N1 Fe1 N4 88.6(4) . 4_554 ?
N1 Fe1 N2 90.1(3) . 4_544 ?
N1 Fe1 N9 91.3(3) . . ?
N1 Fe1 N13 87.6(3) . 3_455 ?
N2 Fe1 N4 175.9(3) 4_544 4_554 ?
N2 Fe1 N9 87.8(2) 4_544 . ?
N2 Fe1 N13 85.7(2) 4_544 3_455 ?
N13 Fe1 N9 173.4(2) 3_455 . ?
N7 Fe1 N4 90.3(4) 1_554 4_554 ?
N7 Fe1 N1 178.8(2) 1_554 . ?
N7 Fe1 N2 91.1(4) 1_554 4_544 ?
N7 Fe1 N9 89.2(3) 1_554 . ?
N7 Fe1 N13 92.1(3) 1_554 3_455 ?
C9 N9 Fe1 127.7(6) . . ?
C9 N9 N8 109.4(6) . . ?
N8 N9 Fe1 122.7(5) . . ?
C9 N10 C10 127.8(7) . . ?
C8 N10 C9 104.8(7) . . ?
C8 N10 C10 127.4(6) . . ?
N9 C9 N10 109.3(7) . . ?
N9 C9 H9 125.3 . . ?
N10 C9 H9 125.3 . . ?
N9 N8 K1 117.2(4) . . ?
N9 N8 K2 97.9(4) . . ?
C8 N8 N9 105.0(7) . . ?
C8 N8 K1 124.7(5) . . ?
C8 N8 K2 109.9(5) . . ?
K1 N8 K2 98.4(2) . . ?
N10 C8 H8 124.2 . . ?
N8 C8 N10 111.6(7) . . ?
N8 C8 H8 124.2 . . ?
C15 C10 N10 119.4(7) . . ?
C15 C10 C11 121.4(7) . . ?
C11 C10 N10 119.2(6) . . ?
C10 C15 H15 120.4 . . ?
C10 C15 C14 119.3(7) . . ?
C14 C15 H15 120.4 . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 N11 120.1(7) . . ?
C12 C13 N11 117.6(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H14 120.5 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 117.9(7) . . ?
C11 C12 H12 121.0 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C17 N11 C13 126.0(6) . . ?
C16 N11 C13 129.7(6) . . ?
C16 N11 C17 104.3(6) . . ?
N11 C17 H17 124.5 . . ?
N13 C17 N11 111.0(7) . . ?
N13 C17 H17 124.5 . . ?
C17 N13 Fe1 129.2(5) . 3_554 ?
C17 N13 N12 107.6(6) . . ?
N12 N13 Fe1 122.8(5) . 3_554 ?
N13 N12 K2 120.7(5) . 2_664 ?
C16 N12 N13 105.8(7) . . ?
C16 N12 K2 124.7(6) . 2_664 ?
N11 C16 H16 124.4 . . ?
N12 C16 N11 111.3(7) . . ?
N12 C16 H16 124.4 . . ?
Mo1 C1 K1 102.9(4) . . ?
Mo1 C1 K2 99.1(4) . . ?
N1 C1 Mo1 174.2(9) . . ?
N1 C1 K1 75.0(8) . . ?
N1 C1 K2 75.5(7) . . ?
K1 C1 K2 87.1(2) . . ?
C7 N7 Fe1 174.4(8) . 1_556 ?
C7 N7 K1 79.9(8) . 4 ?
C7 N7 K2 81.4(8) . 4_545 ?
Fe1 N7 K1 103.7(3) 1_556 4 ?
Fe1 N7 K2 99.3(3) 1_556 4_545 ?
K2 N7 K1 128.9(3) 4_545 4 ?
N4 K1 C4 20.60(16) . . ?
N4 K1 C7 74.4(3) . 4_544 ?
N4 K1 C2 114.35(18) . 4_544 ?
N4 K1 N2 118.85(17) . 4_544 ?
N4 K1 C1 75.0(3) . . ?
N4 K1 N7 55.3(2) . 4_544 ?
N4 K1 H1AA 76.1 . . ?
N4 K1 H1AB 102.0 . . ?
N4 K1 H1BB 81.4 . . ?
C4 K1 C7 89.7(3) . 4_544 ?
C4 K1 C2 116.02(19) . 4_544 ?
C4 K1 N2 112.60(18) . 4_544 ?
C4 K1 C1 55.5(3) . . ?
C4 K1 N7 72.5(2) . 4_544 ?
C4 K1 H1AA 85.7 . . ?
C4 K1 H1AB 109.3 . . ?
C4 K1 H1BB 94.8 . . ?
C7 K1 N7 20.0(2) 4_544 4_544 ?
C7 K1 H1AA 102.2 4_544 . ?
C7 K1 H1AB 112.3 4_544 . ?
C7 K1 H1BB 91.1 4_544 . ?
N1 K1 N4 94.2(2) . . ?
N1 K1 C4 75.5(2) . . ?
N1 K1 C7 112.0(2) . 4_544 ?
N1 K1 C2 74.2(2) . 4_544 ?
N1 K1 N2 55.4(2) . 4_544 ?
N1 K1 C1 20.53(19) . . ?
N1 K1 N7 115.5(2) . 4_544 ?
N1 K1 H1AA 140.5 . . ?
N1 K1 H1AB 135.4 . . ?
N1 K1 H1BB 154.5 . . ?
C2 K1 C7 53.9(3) 4_544 4_544 ?
C2 K1 N2 20.23(15) 4_544 4_544 ?
C2 K1 C1 89.0(2) 4_544 . ?
C2 K1 N7 72.2(2) 4_544 4_544 ?
C2 K1 H1AA 144.8 4_544 . ?
C2 K1 H1AB 131.6 4_544 . ?
C2 K1 H1BB 130.5 4_544 . ?
N2 K1 C7 72.4(3) 4_544 4_544 ?
N2 K1 N7 88.9(2) 4_544 4_544 ?
N2 K1 H1AA 160.5 4_544 . ?
N2 K1 H1AB 137.8 4_544 . ?
N2 K1 H1BB 147.4 4_544 . ?
N8 K1 N4 147.5(2) . . ?
N8 K1 C4 127.7(2) . . ?
N8 K1 C7 134.4(3) . 4_544 ?
N8 K1 N1 63.6(2) . . ?
N8 K1 C2 83.57(19) . 4_544 ?
N8 K1 N2 69.39(17) . 4_544 ?
N8 K1 C1 78.7(3) . . ?
N8 K1 N7 154.4(3) . 4_544 ?
N8 K1 H1AA 105.4 . . ?
N8 K1 H1AB 82.0 . . ?
N8 K1 H1BB 108.2 . . ?
N8 K1 O1 70.3(7) . . ?
C1 K1 C7 112.5(3) . 4_544 ?
C1 K1 N2 72.5(3) . 4_544 ?
C1 K1 N7 108.4(2) . 4_544 ?
C1 K1 H1AA 125.9 . . ?
C1 K1 H1AB 132.2 . . ?
C1 K1 H1BB 140.0 . . ?
N7 K1 H1AA 90.5 4_544 . ?
N7 K1 H1AB 107.8 4_544 . ?
N7 K1 H1BB 82.6 4_544 . ?
O1A K1 N4 89.9(5) . . ?
O1A K1 C4 101.1(5) . . ?
O1A K1 C7 99.5(7) . 4_544 ?
O1A K1 N1 148.2(7) . . ?
O1A K1 C2 131.9(6) . 4_544 ?
O1A K1 N2 145.0(5) . 4_544 ?
O1A K1 N8 97.6(6) . . ?
O1A K1 C1 138.7(6) . . ?
O1A K1 N7 92.6(7) . 4_544 ?
O1A K1 H1AA 15.6 . . ?
O1A K1 H1AB 15.8 . . ?
H1AA K1 H1AB 26.1 . . ?
O1B K1 N4 86.4(6) . . ?
O1B K1 C4 103.2(6) . . ?
O1B K1 C7 77.9(7) . 4_544 ?
O1B K1 N1 169.9(7) . . ?
O1B K1 C2 114.8(7) . 4_544 ?
O1B K1 N2 132.6(7) . 4_544 ?
O1B K1 N8 111.4(6) . . ?
O1B K1 C1 154.5(7) . . ?
O1B K1 N7 73.0(6) . 4_544 ?
O1B K1 H1BB 15.8 . . ?
O1 K1 N4 102.0(6) . . ?
O1 K1 C4 101.8(6) . . ?
O1 K1 C7 133.3(7) . 4_544 ?
O1 K1 N1 114.8(7) . . ?
O1 K1 C2 142.1(6) . 4_544 ?
O1 K1 N2 137.7(7) . 4_544 ?
O1 K1 C1 111.2(6) . . ?
O1 K1 N7 125.6(7) . 4_544 ?
C5 K2 C3 166.1(2) 4_554 . ?
C5 K2 N1 103.4(3) 4_554 . ?
C5 K2 C2 141.40(19) 4_554 . ?
C5 K2 N2 127.66(19) 4_554 . ?
C5 K2 N8 80.56(19) 4_554 . ?
C5 K2 N7 73.7(3) 4_554 4_554 ?
C5 K2 O2 68.5(5) 4_554 . ?
C3 K2 N1 66.3(3) . . ?
C3 K2 C2 46.54(19) . . ?
C3 K2 N2 63.3(2) . . ?
C3 K2 N7 118.2(3) . 4_554 ?
C3 K2 O2 111.2(6) . . ?
N5 K2 C5 21.21(19) 4_554 4_554 ?
N5 K2 C3 150.2(2) 4_554 . ?
N5 K2 N3 133.0(2) 4_554 . ?
N5 K2 N1 108.0(3) 4_554 . ?
N5 K2 C2 162.6(2) 4_554 . ?
N5 K2 N2 146.34(19) 4_554 . ?
N5 K2 N8 67.8(2) 4_554 . ?
N5 K2 N7 91.4(2) 4_554 4_554 ?
N5 K2 O2 50.0(5) 4_554 . ?
N5 K2 O2A 78.7(6) 4_554 . ?
N3 K2 C5 153.9(2) . 4_554 ?
N3 K2 C3 20.6(2) . . ?
N3 K2 N1 79.5(2) . . ?
N3 K2 C2 64.5(2) . . ?
N3 K2 N2 78.0(2) . . ?
N3 K2 N8 79.1(2) . . ?
N3 K2 N7 129.9(3) . 4_554 ?
N3 K2 O2 90.6(6) . . ?
N3 K2 O2A 59.4(6) . . ?
C2 K2 N1 71.7(2) . . ?
N2 K2 N1 88.2(2) . . ?
N2 K2 C2 20.13(15) . . ?
N2 K2 N7 54.9(2) . 4_554 ?
N2 K2 O2 134.0(4) . . ?
N8 K2 C3 85.9(2) . . ?
N8 K2 N1 58.7(2) . . ?
N8 K2 C2 122.56(17) . . ?
N8 K2 N2 142.55(17) . . ?
N8 K2 N7 149.6(2) . 4_554 ?
N8 K2 O2 75.2(4) . . ?
N12 K2 C5 101.1(2) 2_666 4_554 ?
N12 K2 C3 91.3(2) 2_666 . ?
N12 K2 N5 99.7(3) 2_666 4_554 ?
N12 K2 N3 84.5(2) 2_666 . ?
N12 K2 N1 152.1(3) 2_666 . ?
N12 K2 C2 80.8(2) 2_666 . ?
N12 K2 N2 66.03(19) 2_666 . ?
N12 K2 N8 139.81(19) 2_666 . ?
N12 K2 N7 62.9(2) 2_666 4_554 ?
N12 K2 O2 68.6(4) 2_666 . ?
N12 K2 O2A 68.0(4) 2_666 . ?
N7 K2 N1 111.8(2) 4_554 . ?
N7 K2 C2 73.2(2) 4_554 . ?
O2 K2 N1 133.8(5) . . ?
O2 K2 C2 142.4(4) . . ?
O2 K2 N7 109.0(5) . 4_554 ?
O2A K2 C5 98.8(6) . 4_554 ?
O2A K2 C3 79.9(6) . . ?
O2A K2 N1 120.5(5) . . ?
O2A K2 C2 117.0(5) . . ?
O2A K2 N2 118.8(4) . . ?
O2A K2 N8 72.0(4) . . ?
O2A K2 N7 127.3(5) . 4_554 ?
H3A O3 H3B 104.5 . . ?
K1 O1A H1AA 109.2 . . ?
K1 O1A H1AB 108.4 . . ?
H1AA O1A H1AB 104.5 . . ?
H2BA O2B H2BB 109.5 . . ?
K2 O2 H2A 109.2 . . ?
K2 O2 H2B 109.6 . . ?
H2A O2 H2B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
K1 O1B H1BA 110.6 . . ?
K1 O1B H1BB 106.1 . . ?
H1BA O1B H1BB 104.5 . . ?
K1 O1 H1A 111.7 . . ?
K1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
K2 O2A H2AA 110.0 . . ?
K2 O2A H2AB 108.4 . . ?
H2AA O2A H2AB 104.5 . . ?
H5AA O5A H5AB 105.1 . . ?

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 N4 C4 K1 -114(2) 4_545 . . . ?
Fe1 N1 C1 K1 119(5) . . . . ?
Fe1 N1 C1 K2 -150(5) . . . . ?
Fe1 N9 C9 N10 -174.1(5) . . . . ?
Fe1 N9 N8 C8 174.5(5) . . . . ?
Fe1 N9 N8 K1 31.3(7) . . . . ?
Fe1 N9 N8 K2 -72.3(4) . . . . ?
Fe1 N13 N12 C16 -173.0(6) 3_554 . . . ?
Fe1 N13 N12 K2 -24.0(8) 3_554 . . 2_664 ?
N9 N8 C8 N10 0.0(9) . . . . ?
N10 C10 C15 C14 175.4(7) . . . . ?
N10 C10 C11 C12 -174.0(8) . . . . ?
C9 N9 N8 C8 -0.2(9) . . . . ?
C9 N9 N8 K1 -143.4(5) . . . . ?
C9 N9 N8 K2 113.0(6) . . . . ?
C9 N10 C8 N8 0.1(9) . . . . ?
C9 N10 C10 C15 157.0(8) . . . . ?
C9 N10 C10 C11 -24.2(12) . . . . ?
N8 N9 C9 N10 0.3(9) . . . . ?
C8 N10 C9 N9 -0.2(9) . . . . ?
C8 N10 C10 C15 -23.5(12) . . . . ?
C8 N10 C10 C11 155.3(8) . . . . ?
C10 N10 C9 N9 179.4(7) . . . . ?
C10 N10 C8 N8 -179.5(7) . . . . ?
C10 C15 C14 C13 0.9(13) . . . . ?
C15 C10 C11 C12 4.8(14) . . . . ?
C13 C12 C11 C10 -3.6(14) . . . . ?
C13 N11 C17 N13 176.4(7) . . . . ?
C13 N11 C16 N12 -176.4(8) . . . . ?
C14 C13 C12 C11 1.2(14) . . . . ?
C14 C13 N11 C17 39.8(12) . . . . ?
C14 C13 N11 C16 -142.5(10) . . . . ?
C12 C13 C14 C15 0.1(14) . . . . ?
C12 C13 N11 C17 -136.4(9) . . . . ?
C12 C13 N11 C16 41.2(13) . . . . ?
C11 C10 C15 C14 -3.4(13) . . . . ?
N11 C13 C14 C15 -176.0(7) . . . . ?
N11 C13 C12 C11 177.4(8) . . . . ?
N11 C17 N13 Fe1 173.4(5) . . . 3_554 ?
N11 C17 N13 N12 1.2(9) . . . . ?
C17 N11 C16 N12 1.6(11) . . . . ?
C17 N13 N12 C16 -0.1(10) . . . . ?
C17 N13 N12 K2 148.8(5) . . . 2_664 ?
N13 N12 C16 N11 -1.0(11) . . . . ?
C16 N11 C17 N13 -1.7(10) . . . . ?
K1 C3 N3 K2 90.5(2) . . . . ?
K1 C7 N7 K2 132.20(16) 4 . . 4_545 ?
K1 N1 C1 K2 90.81(18) . . . . ?
K1 C2 N2 K2 179.6(2) 4 . . . ?
K1 N8 C8 N10 139.6(6) . . . . ?
K2 C3 N3 K1 -90.5(2) . . . . ?
K2 C7 N7 K1 -132.20(16) 4_545 . . 4 ?
K2 N1 C1 K1 -90.81(18) . . . . ?
K2 C2 N2 K1 -179.6(2) . . . 4 ?
K2 N8 C8 N10 -104.3(6) . . . . ?
K2 N12 C16 N11 -148.3(6) 2_664 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.088(17)
2 0.912(17)

# start Validation Reply Form
_vrf_PLAT420_100k                
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: Checked, there is no suitable acceptor atom found for  O5      
--H5A to form H-bond.
;
# end Validation Reply Form
