# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_1-sr
_database_code_depnum_ccdc_archive 'CCDC 2142818'
loop_
_audit_author_name
_audit_author_address
'Zhe Feng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C8 H5 Fe0.50 N4 O Pd0.50), 2(H0.16 O0.08), 2(H0.50 O0.25), 0.84(H2 O)'
_chemical_formula_sum            'C16 H13 Fe N8 O3.50 Pd'
_chemical_formula_weight         535.59

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 2/m'
_space_group_name_Hall           '-P 2y'

_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, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   6.9937(7)
_cell_length_b                   7.6446(8)
_cell_length_c                   13.9154(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.997(3)
_cell_angle_gamma                90
_cell_volume                     743.86(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3337
_cell_measurement_theta_min      2.6643
_cell_measurement_theta_max      27.5749

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             265
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6116
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.664
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1849
_reflns_number_gt                1651
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1071P)²+0.1981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1849
_refine_ls_number_parameters     108
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.105
_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
Pd1 Pd 0.500000 1.000000 0.500000 0.0214(2) Uani 1 4 d S T P . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0195(3) Uani 1 4 d S T P . .
N1 N 0.2039(4) 0.7004(4) 0.5364(2) 0.0297(7) Uani 1 1 d . . . . .
N2 N 0.1165(6) 0.500000 0.3534(3) 0.0293(9) Uani 1 2 d S T P . .
N3 N 0.4611(14) 0.6170(14) 0.0456(7) 0.061(2) Uani 0.5 1 d . U P . .
H3 H 0.507229 0.685895 0.092993 0.073 Uiso 0.5 1 d R U P . .
C1 C 0.3084(5) 0.8125(5) 0.5267(3) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.2996(8) 0.500000 0.3349(4) 0.0405(14) Uani 1 2 d S T P . .
H2 H 0.384837 0.500000 0.386981 0.049 Uiso 1 2 calc R U P . .
C3 C 0.3750(10) 0.500000 0.2448(4) 0.0489(17) Uani 1 2 d S T P . .
H3A H 0.506496 0.500000 0.235955 0.059 Uiso 1 2 calc R U P . .
C4 C 0.2452(10) 0.500000 0.1652(4) 0.0402(14) Uani 1 2 d S T P . .
C5 C 0.0540(10) 0.500000 0.1838(4) 0.0435(15) Uani 1 2 d S T P . .
H5 H -0.035387 0.500000 0.133535 0.052 Uiso 1 2 calc R U P . .
C6 C -0.0045(9) 0.500000 0.2770(4) 0.0395(13) Uani 1 2 d S T P . .
H6 H -0.135155 0.500000 0.288306 0.047 Uiso 1 2 calc R U P . .
C7 C 0.3158(11) 0.500000 0.0649(5) 0.0521(17) Uani 1 2 d S T P . .
O1 O 0.2402(12) 0.4138(11) 0.0034(5) 0.066(2) Uani 0.5 1 d . U P . .
O1W O 0.686(2) 0.836(2) 0.1597(10) 0.048(4) Uani 0.210(8) 1 d . U P A 1
H1WA H 0.724278 0.732212 0.150366 0.057 Uiso 0.210(8) 1 d R U P A 1
H1WB H 0.771678 0.904962 0.139126 0.057 Uiso 0.210(8) 1 d R U P A 1
O1WA O 0.680(12) 1.000000 0.216(6) 0.07(3) Uani 0.079(15) 2 d S TU P A 2
H1WC H 0.745319 0.909640 0.231150 0.082 Uiso 0.040(8) 1 d R U P A 2
H1WD H 0.689649 1.072220 0.262610 0.082 Uiso 0.040(8) 1 d R U P A 2
O2W O 0.000000 0.168(5) 0.000000 0.099(10) Uani 0.25 2 d S TU P . .
H2WA H 0.098310 0.233165 0.001460 0.119 Uiso 0.25 1 d R 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
Pd1 C1 2.002(4) 3_676 ?
Pd1 C1 2.002(4) 4_575 ?
Pd1 C1 2.002(4) 2_656 ?
Pd1 C1 2.002(4) . ?
Fe1 N1 2.147(3) . ?
Fe1 N1 2.147(3) 3_566 ?
Fe1 N1 2.147(3) 4_565 ?
Fe1 N1 2.147(3) 2_556 ?
Fe1 N2 2.210(4) . ?
Fe1 N2 2.210(4) 3_566 ?
N1 C1 1.135(5) . ?
N2 C2 1.311(7) . ?
N2 C6 1.347(7) . ?
N3 C7 1.384(11) . ?
N3 N3 1.388(18) 2_655 ?
N3 O1 1.659(13) 4_565 ?
N3 N3 1.79(2) 4_565 ?
N3 H3 0.8999 . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(10) . ?
C4 C7 1.488(9) . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.196(9) . ?
C7 O1 1.196(9) 4_565 ?
O1 O1 1.319(17) 4_565 ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8500 . ?
O1WA H1WC 0.8499 . ?
O1WA H1WD 0.8500 . ?
O1WA H1WC 0.8499 4_575 ?
O1WA H1WD 0.8501 4_575 ?
O2W H2WA 0.8500 . ?
O2W H2WA 0.8500 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
C1 Pd1 C1 88.5(2) 3_676 4_575 ?
C1 Pd1 C1 91.5(2) 3_676 2_656 ?
C1 Pd1 C1 180.0 4_575 2_656 ?
C1 Pd1 C1 180.0 3_676 . ?
C1 Pd1 C1 91.5(2) 4_575 . ?
C1 Pd1 C1 88.5(2) 2_656 . ?
N1 Fe1 N1 180.0 . 3_566 ?
N1 Fe1 N1 91.00(17) . 4_565 ?
N1 Fe1 N1 89.00(17) 3_566 4_565 ?
N1 Fe1 N1 89.00(17) . 2_556 ?
N1 Fe1 N1 91.00(17) 3_566 2_556 ?
N1 Fe1 N1 180.0 4_565 2_556 ?
N1 Fe1 N2 87.90(12) . . ?
N1 Fe1 N2 92.10(12) 3_566 . ?
N1 Fe1 N2 87.90(12) 4_565 . ?
N1 Fe1 N2 92.10(12) 2_556 . ?
N1 Fe1 N2 92.10(12) . 3_566 ?
N1 Fe1 N2 87.90(12) 3_566 3_566 ?
N1 Fe1 N2 92.10(12) 4_565 3_566 ?
N1 Fe1 N2 87.90(12) 2_556 3_566 ?
N2 Fe1 N2 180.0 . 3_566 ?
C1 N1 Fe1 159.5(3) . . ?
C2 N2 C6 116.6(5) . . ?
C2 N2 Fe1 123.9(4) . . ?
C6 N2 Fe1 119.5(4) . . ?
C7 N3 N3 118.6(8) . 2_655 ?
C7 N3 O1 45.2(5) . 4_565 ?
N3 N3 O1 93.1(10) 2_655 4_565 ?
C7 N3 N3 49.7(5) . 4_565 ?
N3 N3 N3 90.0 2_655 4_565 ?
O1 N3 N3 81.9(5) 4_565 4_565 ?
C7 N3 H3 119.4 . . ?
N3 N3 H3 121.9 2_655 . ?
O1 N3 H3 131.4 4_565 . ?
N3 N3 H3 125.8 4_565 . ?
N1 C1 Pd1 175.3(3) . . ?
N2 C2 C3 124.9(6) . . ?
N2 C2 H2 117.5 . . ?
C3 C2 H2 117.5 . . ?
C2 C3 C4 117.6(6) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 C7 121.3(6) . . ?
C3 C4 C7 120.9(6) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 123.7(6) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
O1 C7 O1 66.9(9) . 4_565 ?
O1 C7 N3 79.7(6) . 4_565 ?
O1 C7 N3 122.3(8) 4_565 4_565 ?
O1 C7 N3 122.3(8) . . ?
O1 C7 N3 79.7(6) 4_565 . ?
N3 C7 N3 80.5(9) 4_565 . ?
O1 C7 C4 121.4(7) . . ?
O1 C7 C4 121.4(7) 4_565 . ?
N3 C7 C4 116.1(6) 4_565 . ?
N3 C7 C4 116.1(6) . . ?
C7 O1 O1 56.5(5) . 4_565 ?
C7 O1 N3 55.1(5) . 4_565 ?
O1 O1 N3 98.1(5) 4_565 4_565 ?
H1WA O1W H1WB 107.5 . . ?
H1WC O1WA H1WD 108.1 . . ?
H2WA O2W H2WA 108.0 . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C2 C3 0.000(1) . . . . ?
Fe1 N2 C2 C3 180.000(1) . . . . ?
N2 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C7 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C7 C4 C5 C6 180.000(1) . . . . ?
C2 N2 C6 C5 0.000(1) . . . . ?
Fe1 N2 C6 C5 180.000(1) . . . . ?
C4 C5 C6 N2 0.000(1) . . . . ?
N3 N3 C7 O1 -8.9(13) 2_655 . . . ?
O1 N3 C7 O1 54.1(9) 4_565 . . . ?
N3 N3 C7 O1 -71.4(7) 4_565 . . . ?
N3 N3 C7 O1 -63.0(10) 2_655 . . 4_565 ?
N3 N3 C7 O1 -125.5(7) 4_565 . . 4_565 ?
N3 N3 C7 N3 62.5(12) 2_655 . . 4_565 ?
O1 N3 C7 N3 125.5(7) 4_565 . . 4_565 ?
N3 N3 C7 C4 177.0(8) 2_655 . . . ?
O1 N3 C7 C4 -120.0(7) 4_565 . . . ?
N3 N3 C7 C4 114.5(7) 4_565 . . . ?
C5 C4 C7 O1 -40.2(7) . . . . ?
C3 C4 C7 O1 139.8(7) . . . . ?
C5 C4 C7 O1 40.2(7) . . . 4_565 ?
C3 C4 C7 O1 -139.8(7) . . . 4_565 ?
C5 C4 C7 N3 -134.0(6) . . . 4_565 ?
C3 C4 C7 N3 46.0(6) . . . 4_565 ?
C5 C4 C7 N3 134.0(6) . . . . ?
C3 C4 C7 N3 -46.0(6) . . . . ?
N3 C7 O1 O1 -131.9(6) 4_565 . . 4_565 ?
N3 C7 O1 O1 -60.1(6) . . . 4_565 ?
C4 C7 O1 O1 113.8(8) . . . 4_565 ?
O1 C7 O1 N3 131.9(6) 4_565 . . 4_565 ?
N3 C7 O1 N3 71.8(10) . . . 4_565 ?
C4 C7 O1 N3 -114.4(6) . . . 4_565 ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_2-1
_database_code_depnum_ccdc_archive 'CCDC 2214857'
loop_
_audit_author_name
_audit_author_address
FZ
;nanjing
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Fe N8 O6.50 Pd'
_chemical_formula_sum            'C16 H16 Fe N8 O6.50 Pd'
_chemical_formula_weight         586.62

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.154(3)
_cell_length_b                   7.4133(15)
_cell_length_c                   13.691(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.248(6)
_cell_angle_gamma                90
_cell_volume                     1413.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5817
_cell_measurement_theta_min      2.7490
_cell_measurement_theta_max      36.3308

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8593
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2477
_reflns_number_gt                1668
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0879P)²+4.0782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2477
_refine_ls_number_parameters     202
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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
Pd1 Pd 0.500000 0.000000 0.500000 0.0092(2) Uani 1 2 d S . P . .
Fe1 Fe 0.500000 0.50074(12) 0.250000 0.0077(3) Uani 1 2 d S T P . .
N1 N 0.5210(3) 0.3129(6) 0.3555(3) 0.0108(9) Uani 1 1 d . . . . .
N2 N 0.5224(3) -0.3110(6) 0.3553(3) 0.0115(9) Uani 1 1 d . . . . .
N3 N 0.6376(3) 0.5034(5) 0.2713(3) 0.0128(9) Uani 1 1 d . U . . .
N4 N 0.9536(4) 0.6341(7) 0.2515(5) 0.0437(14) Uani 1 1 d . U . . .
H4A H 0.911356 0.613716 0.185579 0.052 Uiso 1 1 d R U . . .
O1 O 0.9949(3) 0.4258(8) 0.3818(4) 0.0478(13) Uani 1 1 d . . . . .
C1 C 0.5170(4) 0.1936(7) 0.4082(4) 0.0122(11) Uani 1 1 d . . . . .
C2 C 0.5196(4) -0.1927(7) 0.4094(4) 0.0128(11) Uani 1 1 d . . . . .
C3 C 0.6641(4) 0.5109(6) 0.1876(4) 0.0151(11) Uani 1 1 d . . . . .
H3 H 0.615183 0.508536 0.117890 0.018 Uiso 1 1 calc R U . . .
C4 C 0.7578(4) 0.5218(7) 0.1987(5) 0.0229(13) Uani 1 1 d . . . . .
H4 H 0.772641 0.532445 0.137670 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8310(4) 0.5171(7) 0.2994(5) 0.0218(12) Uani 1 1 d . . . . .
C6 C 0.8051(4) 0.5052(7) 0.3872(5) 0.0245(13) Uani 1 1 d . . . . .
H6 H 0.852891 0.502352 0.457582 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7093(4) 0.4980(6) 0.3689(4) 0.0167(11) Uani 1 1 d . . . . .
H7 H 0.692479 0.488471 0.428628 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9341(4) 0.5161(8) 0.3159(6) 0.0342(16) Uani 1 1 d . . . . .
O1W O 0.8364(6) 0.8254(11) 0.0721(7) 0.063(3) Uani 0.644(12) 1 d . U P A 1
H1WA H 0.780813 0.854284 0.068232 0.076 Uiso 0.644(12) 1 d R U P A 1
H1WB H 0.876575 0.862272 0.131911 0.076 Uiso 0.644(12) 1 d R U P A 1
O1WA O 0.961(2) 0.108(4) 0.447(2) 0.123(10) Uani 0.356(12) 1 d . U P A 2
H1WC H 1.013677 0.151637 0.490281 0.148 Uiso 0.356(12) 1 d R U P A 2
H1WD H 0.960991 0.103847 0.385631 0.148 Uiso 0.356(12) 1 d R U P A 2
O2W O 0.7222(17) -0.002(2) 0.314(2) 0.062(6) Uani 0.25 1 d . U P B 1
O2WA O 0.747(2) 0.012(3) 0.210(2) 0.077(8) Uani 0.25 1 d . U P C 2
O3W O 0.9025(15) 0.111(3) 0.4298(15) 0.042(5) Uani 0.25 1 d . U P D 1
H3WA H 0.927971 0.206023 0.417459 0.050 Uiso 0.25 1 d R U P D 1
H3WB H 0.880410 0.135893 0.476480 0.050 Uiso 0.25 1 d R U P D 1
O3WA O 0.9855(15) 0.162(3) 0.5148(19) 0.051(6) Uani 0.25 1 d . U P A 2
H3WC H 0.992555 0.258791 0.485215 0.061 Uiso 0.25 1 d R U P A 2
H3WD H 0.945286 0.181722 0.542715 0.061 Uiso 0.25 1 d R U P A 2
O4W O 0.843(3) -0.008(5) 0.236(4) 0.053(11) Uani 0.125 1 d . U P E 1
O4WA O 0.7614(19) 0.949(4) 0.038(2) 0.013(6) Uani 0.125 1 d . U P F 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
Pd1 C2 1.989(5) . ?
Pd1 C2 1.989(5) 3_656 ?
Pd1 C1 1.990(5) 3_656 ?
Pd1 C1 1.990(5) . ?
Fe1 N2 1.938(4) 1_565 ?
Fe1 N2 1.938(4) 2_665 ?
Fe1 N1 1.941(4) . ?
Fe1 N1 1.941(4) 2_655 ?
Fe1 N3 1.989(4) 2_655 ?
Fe1 N3 1.989(4) . ?
N1 C1 1.158(7) . ?
N2 C2 1.160(7) . ?
N3 C7 1.350(7) . ?
N3 C3 1.355(6) . ?
N4 C8 1.355(8) . ?
N4 N4 1.422(10) 2_755 ?
N4 H4A 0.8901 . ?
O1 C8 1.206(8) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(8) . ?
C5 C8 1.488(8) . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O1WA O3WA 0.94(3) . ?
O1WA H1WC 0.8500 . ?
O1WA H1WD 0.8501 . ?
O1WA H3WC 1.2452 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O3WA H1WC 0.6436 . ?
O3WA H3WC 0.8500 . ?
O3WA H3WD 0.8499 . ?

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
C2 Pd1 C2 180.0(2) . 3_656 ?
C2 Pd1 C1 87.9(2) . 3_656 ?
C2 Pd1 C1 92.1(2) 3_656 3_656 ?
C2 Pd1 C1 92.1(2) . . ?
C2 Pd1 C1 87.9(2) 3_656 . ?
C1 Pd1 C1 180.0 3_656 . ?
N2 Fe1 N2 87.9(2) 1_565 2_665 ?
N2 Fe1 N1 91.93(18) 1_565 . ?
N2 Fe1 N1 179.33(16) 2_665 . ?
N2 Fe1 N1 179.33(16) 1_565 2_655 ?
N2 Fe1 N1 91.93(18) 2_665 2_655 ?
N1 Fe1 N1 88.3(2) . 2_655 ?
N2 Fe1 N3 88.11(17) 1_565 2_655 ?
N2 Fe1 N3 91.06(16) 2_665 2_655 ?
N1 Fe1 N3 88.30(16) . 2_655 ?
N1 Fe1 N3 92.54(16) 2_655 2_655 ?
N2 Fe1 N3 91.06(16) 1_565 . ?
N2 Fe1 N3 88.11(17) 2_665 . ?
N1 Fe1 N3 92.54(16) . . ?
N1 Fe1 N3 88.29(16) 2_655 . ?
N3 Fe1 N3 178.8(2) 2_655 . ?
C1 N1 Fe1 168.1(4) . . ?
C2 N2 Fe1 168.6(4) . 1_545 ?
C7 N3 C3 116.6(4) . . ?
C7 N3 Fe1 122.1(3) . . ?
C3 N3 Fe1 121.3(3) . . ?
C8 N4 N4 119.4(5) . 2_755 ?
C8 N4 H4A 107.2 . . ?
N4 N4 H4A 107.1 2_755 . ?
N1 C1 Pd1 174.8(4) . . ?
N2 C2 Pd1 173.4(4) . . ?
N3 C3 C4 123.3(5) . . ?
N3 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C8 122.0(5) . . ?
C6 C5 C8 120.0(6) . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N3 C7 C6 123.9(5) . . ?
N3 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
O1 C8 N4 123.1(6) . . ?
O1 C8 C5 124.2(6) . . ?
N4 C8 C5 112.6(6) . . ?
H1WA O1W H1WB 107.1 . . ?
O3WA O1WA H1WC 41.9 . . ?
O3WA O1WA H1WD 146.9 . . ?
H1WC O1WA H1WD 108.9 . . ?
O3WA O1WA H3WC 43.0 . . ?
H1WC O1WA H3WC 42.8 . . ?
H1WD O1WA H3WC 107.0 . . ?
H3WA O3W H3WB 108.4 . . ?
O1WA O3WA H1WC 61.9 . . ?
O1WA O3WA H3WC 88.3 . . ?
H1WC O3WA H3WC 67.7 . . ?
O1WA O3WA H3WD 115.7 . . ?
H1WC O3WA H3WD 175.1 . . ?
H3WC O3WA H3WD 108.5 . . ?

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
C7 N3 C3 C4 -3.2(7) . . . . ?
Fe1 N3 C3 C4 176.8(4) . . . . ?
N3 C3 C4 C5 3.0(8) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C3 C4 C5 C8 175.9(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C8 C5 C6 C7 -177.0(5) . . . . ?
C3 N3 C7 C6 2.1(7) . . . . ?
Fe1 N3 C7 C6 -177.9(4) . . . . ?
C5 C6 C7 N3 -0.8(8) . . . . ?
N4 N4 C8 O1 10.0(10) 2_755 . . . ?
N4 N4 C8 C5 -172.5(6) 2_755 . . . ?
C4 C5 C8 O1 -139.6(7) . . . . ?
C6 C5 C8 O1 37.7(9) . . . . ?
C4 C5 C8 N4 43.0(8) . . . . ?
C6 C5 C8 N4 -139.8(6) . . . . ?

_refine_diff_density_max         1.234
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2214856'
loop_
_audit_author_name
_audit_author_address
FZ
;nanjing
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Fe N8 O6.50 Pt'
_chemical_formula_sum            'C16 H12 Fe N8 O6.50 Pt'
_chemical_formula_weight         671.28

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 2/m'
_space_group_name_Hall           '-P 2y'

_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, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   6.9607(16)
_cell_length_b                   7.6127(17)
_cell_length_c                   13.858(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.585(7)
_cell_angle_gamma                90
_cell_volume                     734.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6583
_cell_measurement_theta_min      2.6756
_cell_measurement_theta_max      36.6109

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.293
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4467
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1397
_reflns_number_gt                1397
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0579P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1397
_refine_ls_number_parameters     146
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_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
Pt1 Pt 1.000000 0.500000 0.000000 0.01293(15) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.000000 0.000000 0.0129(3) Uani 1 4 d S T P . .
N1 N 0.7037(6) 0.2002(5) 0.0386(3) 0.0187(8) Uani 1 1 d . . . . .
N2 N 0.3832(8) 0.000000 0.1471(4) 0.0201(12) Uani 1 2 d S T P . .
N3 N 0.0397(19) 0.1250(18) 0.4520(8) 0.050(3) Uani 0.5 1 d . U P . .
H3A H -0.002375 0.195775 0.403898 0.060 Uiso 0.5 1 d R U P . .
O1 O 0.2583(13) -0.0886(15) 0.4961(6) 0.053(3) Uani 0.5 1 d . . P . .
C1 C 0.8103(6) 0.3123(6) 0.0272(3) 0.0162(9) Uani 1 1 d . . . . .
C2 C 0.5043(11) 0.000000 0.2224(5) 0.0279(16) Uani 1 2 d S T P . .
H2 H 0.638450 0.000000 0.211658 0.034 Uiso 1 2 calc R U P . .
C3 C 0.4423(13) 0.000000 0.3160(6) 0.0322(18) Uani 1 2 d S T P . .
H3 H 0.531140 0.000000 0.367329 0.039 Uiso 1 2 d R U P . .
C4 C 0.2500(13) 0.000000 0.3339(6) 0.0333(18) Uani 1 2 d S T P . .
C5 C 0.1225(13) 0.000000 0.2542(6) 0.047(3) Uani 1 2 d S T P . .
H5 H -0.009394 0.000000 0.263125 0.056 Uiso 1 2 d R U P . .
C6 C 0.1951(11) 0.000000 0.1628(5) 0.0317(18) Uani 1 2 d S T P . .
H6 H 0.107868 0.000000 0.108826 0.038 Uiso 1 2 calc R U P . .
C7 C 0.1831(13) 0.000000 0.4353(6) 0.037(2) Uani 1 2 d S T P . .
O1W O 0.199(2) 0.667(2) 0.6635(9) 0.044(4) Uani 0.3 1 d . U P A 1
O1WA O 0.558(5) 0.614(4) 0.600(3) 0.082(9) Uani 0.2 1 d . U P B 2
O2W O 0.540(5) 0.674(4) 0.491(3) 0.045(10) Uani 0.159(10) 1 d . U P C 1
H2WA H 0.457309 0.756473 0.488308 0.053 Uiso 0.159(10) 1 d R U P C 1
H2WB H 0.613688 0.683763 0.443908 0.053 Uiso 0.159(10) 1 d R U P C 1
O2WA O 0.237(7) 0.500000 0.725(3) 0.051(13) Uani 0.18(2) 2 d S TU P C 2
H2WC H 0.245865 0.590160 0.760777 0.062 Uiso 0.091(10) 1 d R U P C 2
H2WD H 0.245865 0.409840 0.760777 0.062 Uiso 0.091(10) 1 d R U P C 2
O3W O 0.477(7) 0.500000 0.767(3) 0.089(12) Uani 0.25 2 d S TU P D 1
O3WA O 0.638(6) 0.500000 0.768(3) 0.074(9) Uani 0.25 2 d S TU P E 2
O4W O 0.728(9) 0.500000 0.671(4) 0.041(19) Uani 0.103(18) 2 d S TU P F 1
O4WA O 0.102(9) 0.500000 0.717(4) 0.054(16) Uani 0.147(18) 2 d S TU P C 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
Pt1 C1 1.989(5) . ?
Pt1 C1 1.989(5) 3_765 ?
Pt1 C1 1.989(5) 4_565 ?
Pt1 C1 1.989(5) 2_755 ?
Fe1 N1 2.140(4) 3_655 ?
Fe1 N1 2.140(4) 4 ?
Fe1 N1 2.140(4) 2_655 ?
Fe1 N1 2.140(4) . ?
Fe1 N2 2.215(5) . ?
Fe1 N2 2.215(5) 3_655 ?
N1 C1 1.144(6) . ?
N2 C2 1.324(9) . ?
N2 C6 1.333(10) . ?
N3 C7 1.403(14) . ?
N3 N3 1.45(2) 2_556 ?
N3 O1 1.648(17) 4 ?
N3 H3A 0.9001 . ?
O1 C7 1.190(12) . ?
O1 O1 1.35(2) 4 ?
C2 C3 1.377(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(12) . ?
C4 C7 1.492(11) . ?
C5 C6 1.377(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9500 . ?
O1WA O1WA 1.73(7) 4_565 ?
O2W O2W 0.61(5) 2_656 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.69(3) 2_656 ?
O2WA O4WA 0.94(6) . ?
O2WA H2WC 0.8500 . ?
O2WA H2WD 0.8500 . ?
O4WA H2WC 1.3482 . ?
O4WA H2WD 1.3482 . ?

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
C1 Pt1 C1 180.0 . 3_765 ?
C1 Pt1 C1 91.9(3) . 4_565 ?
C1 Pt1 C1 88.1(3) 3_765 4_565 ?
C1 Pt1 C1 88.1(3) . 2_755 ?
C1 Pt1 C1 91.9(3) 3_765 2_755 ?
C1 Pt1 C1 180.0 4_565 2_755 ?
N1 Fe1 N1 89.1(2) 3_655 4 ?
N1 Fe1 N1 90.9(2) 3_655 2_655 ?
N1 Fe1 N1 180.00(16) 4 2_655 ?
N1 Fe1 N1 180.0 3_655 . ?
N1 Fe1 N1 90.9(2) 4 . ?
N1 Fe1 N1 89.1(2) 2_655 . ?
N1 Fe1 N2 88.42(15) 3_655 . ?
N1 Fe1 N2 91.58(15) 4 . ?
N1 Fe1 N2 88.42(15) 2_655 . ?
N1 Fe1 N2 91.58(15) . . ?
N1 Fe1 N2 91.58(15) 3_655 3_655 ?
N1 Fe1 N2 88.42(15) 4 3_655 ?
N1 Fe1 N2 91.58(15) 2_655 3_655 ?
N1 Fe1 N2 88.42(15) . 3_655 ?
N2 Fe1 N2 180.0 . 3_655 ?
C1 N1 Fe1 157.5(4) . . ?
C2 N2 C6 118.5(6) . . ?
C2 N2 Fe1 119.0(5) . . ?
C6 N2 Fe1 122.5(5) . . ?
C7 N3 N3 116.2(10) . 2_556 ?
C7 N3 O1 45.0(6) . 4 ?
N3 N3 O1 91.8(12) 2_556 4 ?
C7 N3 H3A 120.1 . . ?
N3 N3 H3A 123.6 2_556 . ?
O1 N3 H3A 130.8 4 . ?
C7 O1 O1 55.5(6) . 4 ?
C7 O1 N3 56.5(7) . 4 ?
O1 O1 N3 99.7(6) 4 4 ?
N1 C1 Pt1 176.6(4) . . ?
N2 C2 C3 122.2(7) . . ?
N2 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 117.3(7) . . ?
C3 C4 C7 120.2(8) . . ?
C5 C4 C7 122.5(8) . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.1 . . ?
N2 C6 C5 122.5(7) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O1 C7 O1 69.1(12) . 4 ?
O1 C7 N3 78.4(8) . 4 ?
O1 C7 N3 124.7(9) 4 4 ?
O1 C7 N3 124.7(9) . . ?
O1 C7 N3 78.4(8) 4 . ?
N3 C7 N3 85.4(12) 4 . ?
O1 C7 C4 121.6(7) . . ?
O1 C7 C4 121.6(7) 4 . ?
N3 C7 C4 113.4(7) 4 . ?
N3 C7 C4 113.4(7) . . ?
O2W O2W H2WA 53.2 2_656 . ?
O2W O2W H2WB 151.7 2_656 . ?
H2WA O2W H2WB 108.6 . . ?
O2W O2W H2WA 82(5) 2_656 2_656 ?
H2WA O2W H2WA 50.2 . 2_656 ?
H2WB O2W H2WA 103.0 . 2_656 ?
O4WA O2WA H2WC 97.3 . . ?
O4WA O2WA H2WD 97.3 . . ?
H2WC O2WA H2WD 107.7 . . ?
O2WA O4WA H2WC 38.7 . . ?
O2WA O4WA H2WD 38.7 . . ?
H2WC O4WA H2WD 61.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C2 C3 0.000(1) . . . . ?
Fe1 N2 C2 C3 180.000(1) . . . . ?
N2 C2 C3 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C2 C3 C4 C7 180.000(2) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C7 C4 C5 C6 180.000(2) . . . . ?
C2 N2 C6 C5 0.000(1) . . . . ?
Fe1 N2 C6 C5 180.000(1) . . . . ?
C4 C5 C6 N2 0.000(1) . . . . ?
N3 O1 C7 O1 134.4(7) 4 . . 4 ?
O1 O1 C7 N3 -134.4(7) 4 . . 4 ?
O1 O1 C7 N3 -58.3(8) 4 . . . ?
N3 O1 C7 N3 76.1(13) 4 . . . ?
O1 O1 C7 C4 115.1(9) 4 . . . ?
N3 O1 C7 C4 -110.5(8) 4 . . . ?
N3 N3 C7 O1 -9.5(17) 2_556 . . . ?
O1 N3 C7 O1 54.2(12) 4 . . . ?
N3 N3 C7 O1 -63.8(13) 2_556 . . 4 ?
N3 N3 C7 N3 63.0(16) 2_556 . . 4 ?
O1 N3 C7 N3 126.8(8) 4 . . 4 ?
N3 N3 C7 C4 176.6(10) 2_556 . . . ?
O1 N3 C7 C4 -119.7(8) 4 . . . ?
C3 C4 C7 O1 -41.8(8) . . . . ?
C5 C4 C7 O1 138.2(8) . . . . ?
C3 C4 C7 O1 41.8(8) . . . 4 ?
C5 C4 C7 O1 -138.2(8) . . . 4 ?
C3 C4 C7 N3 -132.3(8) . . . 4 ?
C5 C4 C7 N3 47.7(8) . . . 4 ?
C3 C4 C7 N3 132.4(8) . . . . ?
C5 C4 C7 N3 -47.6(8) . . . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_1-sr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2142824'
loop_
_audit_author_name
_audit_author_address
'Zhe Feng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H5 Fe0.50 N4 O Pt0.50), 1.5(H2 O)'
_chemical_formula_sum            'C16 H13 Fe N8 O3.50 Pt'
_chemical_formula_weight         624.31

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 2/m'
_space_group_name_Hall           '-P 2y'

_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, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   6.9787(5)
_cell_length_b                   7.5997(6)
_cell_length_c                   13.8438(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                90
_cell_volume                     734.00(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5108
_cell_measurement_theta_min      2.6801
_cell_measurement_theta_max      27.4746

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             297
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.280
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5254
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1402
_reflns_number_gt                1401
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0589P)²+0.3399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1402
_refine_ls_number_parameters     116
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
Pt1 Pt 1.000000 1.000000 0.500000 0.02063(16) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0193(3) Uani 1 4 d S T P . .
O1 O 0.7435(16) 0.5900(16) 0.0035(6) 0.068(3) Uani 0.5 1 d . U P . .
N1 N 0.7044(6) 0.6996(6) 0.5379(3) 0.0298(9) Uani 1 1 d . . . . .
N2 N 0.6156(9) 0.500000 0.3528(4) 0.0291(13) Uani 1 2 d S T P . .
N3 N 0.961(2) 0.3833(19) 0.0475(8) 0.065(3) Uani 0.5 1 d . U P . .
H3 H 1.007131 0.316692 0.096449 0.078 Uiso 0.5 1 d R U P . .
C1 C 0.8099(7) 0.8136(7) 0.5265(3) 0.0246(10) Uani 1 1 d . . . . .
C2 C 0.8024(12) 0.500000 0.3360(6) 0.0388(19) Uani 1 2 d S T P . .
H2 H 0.887961 0.500000 0.388608 0.047 Uiso 1 2 d R U P . .
C3 C 0.8751(13) 0.500000 0.2437(6) 0.050(2) Uani 1 2 d S TU P . .
H3A H 1.006701 0.500000 0.234714 0.060 Uiso 1 2 d R U P . .
C4 C 0.7512(13) 0.500000 0.1661(6) 0.044(2) Uani 1 2 d S T P . .
C5 C 0.5566(14) 0.500000 0.1827(6) 0.052(2) Uani 1 2 d S T P . .
H5 H 0.468216 0.500000 0.131282 0.062 Uiso 1 2 d R U P . .
C6 C 0.4962(12) 0.500000 0.2776(6) 0.045(2) Uani 1 2 d S T P . .
H6 H 0.365092 0.500000 0.288234 0.054 Uiso 1 2 d R U P . .
C7 C 0.8168(16) 0.500000 0.0629(7) 0.053(2) Uani 1 2 d S T P . .
O1W O 0.188(3) 0.165(3) 0.1608(14) 0.054(7) Uani 0.216(9) 1 d . . P A 1
H1WA H 0.290044 0.111307 0.177821 0.065 Uiso 0.216(9) 1 d R U P A 1
H1WB H 0.215954 0.243217 0.119941 0.065 Uiso 0.216(9) 1 d R U P A 1
O1WA O 0.218(7) 0.000000 0.221(5) 0.05(3) Uani 0.069(19) 2 d DS TU P A 2
H1WC H 0.116606 0.000000 0.253460 0.056 Uiso 0.069(19) 2 d R U P A 2
H1WD H 0.314896 0.000000 0.259350 0.056 Uiso 0.069(19) 2 d R U P A 2
O2W O 0.863(14) 0.000000 0.189(6) 0.09(3) Uani 0.109(17) 2 d S TU P B 1
H2WA H 0.913711 0.090390 0.164640 0.110 Uiso 0.109(17) 1 d R U P B 1
O2WA O 0.578(7) 0.000000 0.275(3) 0.059(16) Uani 0.141(17) 2 d DS TU P B 2
H2WB H 0.553658 0.000000 0.214702 0.071 Uiso 0.141(17) 2 d R U P B 2
H2WC H 0.698769 0.000000 0.283242 0.071 Uiso 0.141(17) 2 d R U P B 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
Pt1 C1 1.981(5) . ?
Pt1 C1 1.981(5) 3_776 ?
Pt1 C1 1.981(5) 4_575 ?
Pt1 C1 1.981(5) 2_756 ?
Fe1 N1 2.139(4) 3_666 ?
Fe1 N1 2.139(4) 4_565 ?
Fe1 N1 2.139(4) 2_656 ?
Fe1 N1 2.139(4) . ?
Fe1 N2 2.210(6) 3_666 ?
Fe1 N2 2.210(6) . ?
O1 C7 1.177(13) . ?
O1 O1 1.37(2) 4_565 ?
O1 N3 1.632(18) 4_565 ?
N1 C1 1.150(7) . ?
N2 C6 1.317(11) . ?
N2 C2 1.330(10) . ?
N3 C7 1.360(15) . ?
N3 N3 1.439(19) 2_755 ?
N3 N3 1.77(3) 4_565 ?
N3 H3 0.8997 . ?
C2 C3 1.388(11) . ?
C2 H2 0.9299 . ?
C3 C4 1.361(13) . ?
C3 H3A 0.9298 . ?
C4 C5 1.383(13) . ?
C4 C7 1.511(11) . ?
C5 C6 1.391(12) . ?
C5 H5 0.9299 . ?
C6 H6 0.9299 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O1WA H1WC 0.8500 . ?
O1WA H1WD 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WA 0.8501 4 ?
O2WA H2WB 0.8500 . ?
O2WA H2WC 0.8500 . ?

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
C1 Pt1 C1 180.0 . 3_776 ?
C1 Pt1 C1 91.3(3) . 4_575 ?
C1 Pt1 C1 88.7(3) 3_776 4_575 ?
C1 Pt1 C1 88.7(3) . 2_756 ?
C1 Pt1 C1 91.3(3) 3_776 2_756 ?
C1 Pt1 C1 180.0(3) 4_575 2_756 ?
N1 Fe1 N1 89.6(2) 3_666 4_565 ?
N1 Fe1 N1 90.4(2) 3_666 2_656 ?
N1 Fe1 N1 180.0(2) 4_565 2_656 ?
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N1 90.4(2) 4_565 . ?
N1 Fe1 N1 89.6(2) 2_656 . ?
N1 Fe1 N2 88.26(16) 3_666 3_666 ?
N1 Fe1 N2 91.74(16) 4_565 3_666 ?
N1 Fe1 N2 88.26(16) 2_656 3_666 ?
N1 Fe1 N2 91.74(16) . 3_666 ?
N1 Fe1 N2 91.74(16) 3_666 . ?
N1 Fe1 N2 88.26(16) 4_565 . ?
N1 Fe1 N2 91.74(16) 2_656 . ?
N1 Fe1 N2 88.26(16) . . ?
N2 Fe1 N2 180.0(3) 3_666 . ?
C7 O1 O1 54.5(7) . 4_565 ?
C7 O1 N3 55.1(8) . 4_565 ?
O1 O1 N3 97.1(7) 4_565 4_565 ?
C1 N1 Fe1 157.8(4) . . ?
C6 N2 C2 117.7(6) . . ?
C6 N2 Fe1 119.4(5) . . ?
C2 N2 Fe1 122.9(5) . . ?
C7 N3 N3 116.3(12) . 2_755 ?
C7 N3 O1 45.2(7) . 4_565 ?
N3 N3 O1 91.7(13) 2_755 4_565 ?
C7 N3 N3 49.3(7) . 4_565 ?
N3 N3 N3 90.0 2_755 4_565 ?
O1 N3 N3 82.9(7) 4_565 4_565 ?
C7 N3 H3 120.2 . . ?
N3 N3 H3 123.3 2_755 . ?
O1 N3 H3 131.7 4_565 . ?
N3 N3 H3 124.2 4_565 . ?
N1 C1 Pt1 176.1(4) . . ?
N2 C2 C3 122.9(8) . . ?
N2 C2 H2 118.5 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 C7 123.0(8) . . ?
C5 C4 C7 118.6(8) . . ?
C4 C5 C6 118.6(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.1(8) . . ?
N2 C6 H6 118.7 . . ?
C5 C6 H6 118.2 . . ?
O1 C7 O1 71.1(13) 4_565 . ?
O1 C7 N3 125.4(10) 4_565 4_565 ?
O1 C7 N3 79.7(9) . 4_565 ?
O1 C7 N3 79.7(9) 4_565 . ?
O1 C7 N3 125.4(10) . . ?
N3 C7 N3 81.4(13) 4_565 . ?
O1 C7 C4 121.6(8) 4_565 . ?
O1 C7 C4 121.6(8) . . ?
N3 C7 C4 112.9(8) 4_565 . ?
N3 C7 C4 112.9(8) . . ?
H1WA O1W H1WB 108.1 . . ?
H1WC O1WA H1WD 109.0 . . ?
H2WA O2W H2WA 107.8 . 4 ?
H2WB O2WA H2WC 107.4 . . ?

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
C6 N2 C2 C3 0.000(2) . . . . ?
Fe1 N2 C2 C3 180.000(1) . . . . ?
N2 C2 C3 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C7 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C7 C4 C5 C6 180.000(1) . . . . ?
C2 N2 C6 C5 0.000(2) . . . . ?
Fe1 N2 C6 C5 180.000(1) . . . . ?
C4 C5 C6 N2 0.000(1) . . . . ?
N3 O1 C7 O1 -133.2(8) 4_565 . . 4_565 ?
O1 O1 C7 N3 133.2(8) 4_565 . . 4_565 ?
O1 O1 C7 N3 61.6(10) 4_565 . . . ?
N3 O1 C7 N3 -71.6(14) 4_565 . . . ?
O1 O1 C7 C4 -116.1(11) 4_565 . . . ?
N3 O1 C7 C4 110.7(9) 4_565 . . . ?
N3 N3 C7 O1 63.7(14) 2_755 . . 4_565 ?
N3 N3 C7 O1 128.5(9) 4_565 . . 4_565 ?
N3 N3 C7 O1 6.0(19) 2_755 . . . ?
O1 N3 C7 O1 -57.7(14) 4_565 . . . ?
N3 N3 C7 O1 70.8(10) 4_565 . . . ?
N3 N3 C7 N3 -64.8(16) 2_755 . . 4_565 ?
O1 N3 C7 N3 -128.5(9) 4_565 . . 4_565 ?
N3 N3 C7 C4 -176.2(11) 2_755 . . . ?
O1 N3 C7 C4 120.1(9) 4_565 . . . ?
N3 N3 C7 C4 -111.4(10) 4_565 . . . ?
C3 C4 C7 O1 137.0(9) . . . 4_565 ?
C5 C4 C7 O1 -43.0(9) . . . 4_565 ?
C3 C4 C7 O1 -137.0(9) . . . . ?
C5 C4 C7 O1 43.0(9) . . . . ?
C3 C4 C7 N3 -45.1(8) . . . 4_565 ?
C5 C4 C7 N3 134.9(8) . . . 4_565 ?
C3 C4 C7 N3 45.1(8) . . . . ?
C5 C4 C7 N3 -134.9(8) . . . . ?

_refine_diff_density_max         3.027
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.178

