# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_zj-3-4-7_sq
_database_code_depnum_ccdc_archive 'CCDC 1892853'
loop_
_audit_author_name
_audit_author_address
ZJ
;Nankai
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 Fe N6 O4 Pt'
_chemical_formula_sum            'C17 H12 Fe N6 O4 Pt'
_chemical_formula_weight         615.27
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   15.1120(4)
_cell_length_b                   21.1317(4)
_cell_length_c                   29.3846(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9383.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    296.14(10)
_cell_measurement_theta_max      73.9100
_cell_measurement_theta_min      5.1260
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    16.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14819
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.391
_diffrn_reflns_theta_min         4.690
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  89.00   0.50    1.22    --    0.00  77.00 -30.00  226
  2  ω    -41.00 -14.00   0.50    1.22    --    0.00 -57.00  30.00   54
  3  ω      6.00 108.00   0.50    4.89    --   95.80 -61.00 120.00  204
  4  ω     58.00 107.00   0.50    4.89    --   95.80 -82.00  30.00   98
  5  ω     79.00 142.00   0.50    4.89    --   95.80  61.00-150.00  126
  6  ω     97.00 122.00   0.50    4.89    --   95.80 -77.00  30.00   50
  7  ω     17.00  98.00   0.50    4.89    --   95.80 -15.00-150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014754000
_diffrn_orient_matrix_UB_12      0.0529933000
_diffrn_orient_matrix_UB_13      0.0359609000
_diffrn_orient_matrix_UB_21      -0.0026854000
_diffrn_orient_matrix_UB_22      0.0500244000
_diffrn_orient_matrix_UB_23      -0.0381351000
_diffrn_orient_matrix_UB_31      -0.1019355000
_diffrn_orient_matrix_UB_32      -0.0021389000
_diffrn_orient_matrix_UB_33      0.0005542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3740
_reflns_number_total             4640
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+18.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C18-H3
 1.8819 with sigma of 0.02
 Fe1-H3
 2.714386 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim O3: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.7500 0.50266(2) 0.5000 0.04296(12) Uani 1 2 d S T P . .
Pt2 Pt 0.5000 0.7500 0.37373(2) 0.02920(11) Uani 1 2 d S T P . .
Fe1 Fe 0.7500 0.75321(3) 0.5000 0.0296(2) Uani 1 2 d DS T P . .
Fe2 Fe 0.2500 0.7500 0.2500 0.0387(3) Uani 1 2 d S T P . .
O1 O 0.4077(3) 0.4863(2) 0.13368(14) 0.0793(13) Uani 1 1 d . . . . .
O1W O 0.1819(3) 0.6742(2) 0.28226(16) 0.0855(14) Uani 1 1 d . . . . .
H1WA H 0.2151 0.6557 0.3033 0.128 Uiso 1 1 d GR . . . .
H1WB H 0.1720 0.6428 0.2629 0.128 Uiso 1 1 d GR . . . .
O2 O 0.4720(3) 0.67391(17) 0.06589(14) 0.0641(10) Uani 1 1 d . . . . .
O3 O 0.6594(3) 0.7606(2) 0.55506(17) 0.0684(10) Uani 1 1 d D U . . .
H3 H 0.611(3) 0.741(3) 0.5576(13) 0.103 Uiso 1 1 d DR . . . .
N1 N 0.7500 0.3553(3) 0.5000 0.0529(16) Uani 1 2 d S T P . .
N2 N 0.6688(4) 0.4948(3) 0.4022(2) 0.0878(17) Uani 1 1 d . . . . .
N3 N 0.7500 0.6510(3) 0.5000 0.0482(15) Uani 1 2 d S T P . .
N4 N 0.6439(3) 0.75170(14) 0.45016(17) 0.0405(10) Uani 1 1 d . . . . .
N5 N 0.3563(3) 0.7432(2) 0.29757(17) 0.0574(14) Uani 1 1 d . . . . .
N6 N 0.3166(3) 0.6844(2) 0.20344(14) 0.0541(11) Uani 1 1 d . . . . .
N7 N 0.4374(3) 0.57976(19) 0.09864(13) 0.0510(10) Uani 1 1 d . . . . .
C1 C 0.7500 0.5970(3) 0.5000 0.0447(16) Uani 1 2 d S T P . .
C2 C 0.7500 0.4079(3) 0.5000 0.0483(18) Uani 1 2 d S T P . .
C3 C 0.6982(4) 0.4996(2) 0.4374(2) 0.0579(13) Uani 1 1 d . . . . .
C4 C 0.5931(3) 0.75124(16) 0.42173(18) 0.0330(10) Uani 1 1 d . . . . .
C5 C 0.4082(4) 0.7454(2) 0.32573(19) 0.0486(14) Uani 1 1 d . . . . .
C6 C 0.4043(4) 0.6795(3) 0.2008(2) 0.0726(18) Uani 1 1 d . . . . .
H6 H 0.4384 0.7006 0.2223 0.087 Uiso 1 1 calc R . . . .
C7 C 0.4471(4) 0.6450(3) 0.16769(19) 0.0768(19) Uani 1 1 d . . . . .
H7 H 0.5086 0.6427 0.1670 0.092 Uiso 1 1 calc R . . . .
C8 C 0.3979(3) 0.6144(3) 0.13625(17) 0.0542(12) Uani 1 1 d . . . . .
C9 C 0.3100(4) 0.6143(3) 0.1404(2) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.2753 0.5895 0.1213 0.104 Uiso 1 1 calc R . . . .
C10 C 0.2709(4) 0.6518(3) 0.1737(2) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.2095 0.6538 0.1750 0.099 Uiso 1 1 calc R . . . .
C11 C 0.4336(4) 0.5128(2) 0.10017(16) 0.0521(12) Uani 1 1 d . . . . .
C12 C 0.4683(3) 0.6162(2) 0.06284(16) 0.0456(10) Uani 1 1 d . . . . .
C13 C 0.4934(2) 0.5818(2) 0.02127(18) 0.0393(10) Uani 1 1 d . . . . .
C14 C 0.5186(3) 0.6164(2) -0.0168(2) 0.0505(11) Uani 1 1 d . . . . .
H14 H 0.5192 0.6604 -0.0158 0.061 Uiso 1 1 calc R . . . .
C15 C 0.5428(3) 0.5848(2) -0.05639(17) 0.0521(12) Uani 1 1 d . . . . .
H15 H 0.5621 0.6075 -0.0816 0.063 Uiso 1 1 calc R . . . .
C16 C 0.5383(3) 0.5200(2) -0.05826(15) 0.0432(10) Uani 1 1 d . . . . .
C17 C 0.5117(3) 0.4837(2) -0.02013(16) 0.0351(9) Uani 1 1 d . . . . .
C18 C 0.6730(4) 0.7968(3) 0.5954(2) 0.0822(12) Uani 1 1 d D U . . .
H18A H 0.6285 0.8291 0.5975 0.123 Uiso 1 1 calc GR . . . .
H18B H 0.7304 0.8161 0.5944 0.123 Uiso 1 1 calc GR . . . .
H18C H 0.6692 0.7695 0.6215 0.123 Uiso 1 1 calc GR . . . .


_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 1.994(7) . ?
Pt1 C2 2.003(6) . ?
Pt1 C3 1.999(7) . ?
Pt1 C3 1.999(7) 7_645 ?
Pt2 C4 1.993(5) 6_564 ?
Pt2 C4 1.993(5) . ?
Pt2 C5 1.980(6) . ?
Pt2 C5 1.980(6) 6_564 ?
Fe1 O3 2.125(5) 7_645 ?
Fe1 O3 2.125(5) . ?
Fe1 N1 2.157(6) 14_556 ?
Fe1 N3 2.161(5) . ?
Fe1 N4 2.172(4) 7_645 ?
Fe1 N4 2.172(4) . ?
Fe2 O1W 2.126(4) . ?
Fe2 O1W 2.126(4) 13_565 ?
Fe2 N5 2.134(5) . ?
Fe2 N5 2.134(5) 13_565 ?
Fe2 N6 2.192(4) 13_565 ?
Fe2 N6 2.192(4) . ?
O1 C11 1.199(6) . ?
O1W H1WA 0.8886 . ?
O1W H1WB 0.8874 . ?
O2 C12 1.224(6) . ?
O3 H3 0.848(9) . ?
O3 C18 1.425(7) . ?
N1 Fe1 2.157(6) 14_546 ?
N1 C2 1.112(9) . ?
N2 C3 1.132(8) . ?
N3 C1 1.140(10) . ?
N4 C4 1.134(7) . ?
N5 C5 1.142(8) . ?
N6 C6 1.331(7) . ?
N6 C10 1.309(6) . ?
N7 C8 1.454(5) . ?
N7 C11 1.416(6) . ?
N7 C12 1.385(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(7) . ?
C8 C9 1.334(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C16 1.476(6) 9_665 ?
C12 C13 1.471(6) . ?
C13 C14 1.388(8) . ?
C13 C17 1.386(7) 9_665 ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(6) . ?
C16 C11 1.476(6) 9_665 ?
C16 C17 1.416(7) . ?
C17 C13 1.386(7) 9_665 ?
C17 C17 1.415(9) 9_665 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 C2 180.0 . . ?
C1 Pt1 C3 91.86(13) . . ?
C1 Pt1 C3 91.86(13) . 7_645 ?
C3 Pt1 C2 88.14(13) . . ?
C3 Pt1 C2 88.14(13) 7_645 . ?
C3 Pt1 C3 176.3(3) . 7_645 ?
C4 Pt2 C4 89.9(3) 6_564 . ?
C5 Pt2 C4 177.89(16) . . ?
C5 Pt2 C4 90.5(3) . 6_564 ?
C5 Pt2 C4 90.5(3) 6_564 . ?
C5 Pt2 C4 177.89(16) 6_564 6_564 ?
C5 Pt2 C5 89.2(3) . 6_564 ?
O3 Fe1 O3 171.5(2) . 7_645 ?
O3 Fe1 N1 85.76(12) . 14_556 ?
O3 Fe1 N1 85.76(12) 7_645 14_556 ?
O3 Fe1 N3 94.24(12) . . ?
O3 Fe1 N3 94.24(12) 7_645 . ?
O3 Fe1 N4 92.2(2) . . ?
O3 Fe1 N4 92.2(2) 7_645 7_645 ?
O3 Fe1 N4 87.9(2) . 7_645 ?
O3 Fe1 N4 87.9(2) 7_645 . ?
N1 Fe1 N3 180.0 14_556 . ?
N1 Fe1 N4 90.84(8) 14_556 7_645 ?
N1 Fe1 N4 90.84(8) 14_556 . ?
N3 Fe1 N4 89.16(8) . . ?
N3 Fe1 N4 89.16(8) . 7_645 ?
N4 Fe1 N4 178.32(16) . 7_645 ?
O1W Fe2 O1W 180.0 13_565 . ?
O1W Fe2 N5 91.2(2) . . ?
O1W Fe2 N5 88.8(2) . 13_565 ?
O1W Fe2 N5 88.8(2) 13_565 . ?
O1W Fe2 N5 91.2(2) 13_565 13_565 ?
O1W Fe2 N6 91.4(2) . . ?
O1W Fe2 N6 88.6(2) . 13_565 ?
O1W Fe2 N6 91.4(2) 13_565 13_565 ?
O1W Fe2 N6 88.6(2) 13_565 . ?
N5 Fe2 N5 180.0 . 13_565 ?
N5 Fe2 N6 88.83(16) 13_565 . ?
N5 Fe2 N6 91.17(16) . . ?
N5 Fe2 N6 88.83(16) . 13_565 ?
N5 Fe2 N6 91.17(16) 13_565 13_565 ?
N6 Fe2 N6 180.00(18) . 13_565 ?
Fe2 O1W H1WA 111.7 . . ?
Fe2 O1W H1WB 111.0 . . ?
H1WA O1W H1WB 102.3 . . ?
Fe1 O3 H3 125.8(15) . . ?
C18 O3 Fe1 125.5(4) . . ?
C18 O3 H3 108.5(15) . . ?
C2 N1 Fe1 180.0 . 14_546 ?
C1 N3 Fe1 180.0 . . ?
C4 N4 Fe1 175.0(5) . . ?
C5 N5 Fe2 171.7(4) . . ?
C6 N6 Fe2 122.9(4) . . ?
C10 N6 Fe2 120.5(3) . . ?
C10 N6 C6 116.4(4) . . ?
C11 N7 C8 117.5(4) . . ?
C12 N7 C8 115.8(4) . . ?
C12 N7 C11 126.4(4) . . ?
N3 C1 Pt1 180.0 . . ?
N1 C2 Pt1 180.0 . . ?
N2 C3 Pt1 176.7(5) . . ?
N4 C4 Pt2 177.6(5) . . ?
N5 C5 Pt2 178.9(6) . . ?
N6 C6 H6 118.3 . . ?
N6 C6 C7 123.4(5) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 N7 122.3(4) . . ?
C9 C8 N7 118.5(5) . . ?
C9 C8 C7 119.1(5) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
N6 C10 C9 123.1(5) . . ?
N6 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 N7 120.5(4) . . ?
O1 C11 C16 124.0(5) . 9_665 ?
N7 C11 C16 115.5(4) . 9_665 ?
O2 C12 N7 120.9(4) . . ?
O2 C12 C13 122.8(5) . . ?
N7 C12 C13 116.3(4) . . ?
C14 C13 C12 118.6(5) . . ?
C17 C13 C12 119.9(5) 9_665 . ?
C17 C13 C14 121.4(5) 9_665 . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.2(4) . 9_665 ?
C15 C16 C17 121.6(4) . . ?
C17 C16 C11 119.2(4) . 9_665 ?
C13 C17 C16 122.5(4) 9_665 . ?
C13 C17 C17 119.6(6) 9_665 9_665 ?
C17 C17 C16 117.9(5) 9_665 . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Fe2 N6 C6 C7 -171.0(5) . . . . ?
Fe2 N6 C10 C9 173.4(6) . . . . ?
O2 C12 C13 C14 -3.0(7) . . . . ?
O2 C12 C13 C17 179.6(5) . . . 9_665 ?
N6 C6 C7 C8 0.1(11) . . . . ?
N7 C8 C9 C10 -174.3(6) . . . . ?
N7 C12 C13 C14 175.3(4) . . . . ?
N7 C12 C13 C17 -2.2(6) . . . 9_665 ?
C6 N6 C10 C9 -0.8(11) . . . . ?
C6 C7 C8 N7 176.5(6) . . . . ?
C6 C7 C8 C9 -5.6(10) . . . . ?
C7 C8 C9 C10 7.7(11) . . . . ?
C8 N7 C11 O1 -8.2(8) . . . . ?
C8 N7 C11 C16 170.9(4) . . . 9_665 ?
C8 N7 C12 O2 9.0(7) . . . . ?
C8 N7 C12 C13 -169.3(4) . . . . ?
C8 C9 C10 N6 -4.6(12) . . . . ?
C10 N6 C6 C7 3.0(10) . . . . ?
C11 N7 C8 C7 107.9(7) . . . . ?
C11 N7 C8 C9 -70.0(7) . . . . ?
C11 N7 C12 O2 -177.0(5) . . . . ?
C11 N7 C12 C13 4.7(7) . . . . ?
C11 C16 C17 C13 -3.5(7) 9_665 . . 9_665 ?
C11 C16 C17 C17 177.7(5) 9_665 . . 9_665 ?
C12 N7 C8 C7 -77.5(7) . . . . ?
C12 N7 C8 C9 104.6(7) . . . . ?
C12 N7 C11 O1 177.8(5) . . . . ?
C12 N7 C11 C16 -3.1(7) . . . 9_665 ?
C12 C13 C14 C15 179.8(4) . . . . ?
C13 C14 C15 C16 2.7(8) . . . . ?
C14 C15 C16 C11 -178.4(5) . . . 9_665 ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C16 C17 C13 180.0(5) . . . 9_665 ?
C15 C16 C17 C17 1.2(8) . . . 9_665 ?
C17 C13 C14 C15 -2.8(7) 9_665 . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 4.184
0 0 2 3.008

_platon_squeeze_details          
;
TITL zj-3.4-7_a.res in Ibca
CELL   15.1120   21.1317   29.3846     90.00     90.00     90.00
SPGR Ibca
# Solvent Accessible Volume =      2001
# Electrons Found in S.A.V. =       465
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.581 0.592 0.254 !       2.50 eA-3
C102 0.752 0.926 0.329 !       2.24 eA-3
C103 0.955 0.920 0.212 !       1.72 eA-3
Q104 0.216 0.359 0.123 !       1.26 eA-3
C105 0.095 0.513 0.189 !       1.12 eA-3
C106 0.313 0.500 0.250 !       0.94 eA-3
C107 0.270 0.468 0.230 !       0.86 eA-3
C108 0.158 0.496 0.197 !       0.80 eA-3
Q109 0.250 0.437 0.000 !       0.77 eA-3
C110 0.199 0.505 0.200 !       0.73 eA-3
Q111 1.001 0.240 0.415 !       0.72 eA-3
Q112 0.342 0.755 0.050 !       0.61 eA-3
C113 0.283 0.541 0.301 !       0.60 eA-3
Q114 0.327 0.642 0.128 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.049 0.500 0.250 496 117 ' '
2 0.008 1.000 0.250 496 117 ' '
3 0.011 0.500 0.750 496 117 ' '
4 -0.051 1.000 0.750 496 117 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.142
_oxdiff_exptl_absorpt_empirical_full_min 0.683
