# 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_xH2O_100K
_database_code_depnum_ccdc_archive 'CCDC 1549542'
loop_
_audit_author_name
_audit_author_address
'Chun-Feng Wang'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42.67 Fe2 N14.67 Pt2, 1.33(C6 N), 2.67(C2)'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pt2'
_chemical_formula_weight         1438.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
N N 0.0311 0.0180 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.064(4)
_cell_length_b                   7.1449(6)
_cell_length_c                   7.1665(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.173(10)
_cell_angle_gamma                90
_cell_volume                     1435.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.0770
_cell_measurement_theta_min      6.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5273
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        64.997
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         6.180
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  36.00   1.00    1.00    --  -40.13  37.00  90.00   85
  2  ω   -114.00 -11.00   1.00    1.00    --  -40.13 -57.00 -60.00  103
  3  ω     23.00 121.00   1.00    2.50    --   91.16-125.00-180.00   98
  4  ω     13.00  90.00   1.00    2.50    --   91.16 -30.00 120.00   77
  5  ω     94.00 166.00   1.00    2.50    --   91.16 125.00-120.00   72
  6  ω      7.00 109.00   1.00    2.50    --   91.16 -94.00  30.00  102
  7  ω     13.00  90.00   1.00    2.50    --   91.16 -30.00  60.00   77
  8  ω     61.00 169.00   1.00    2.50    --   91.16  30.00-120.00  108
  9  ω     94.00 166.00   1.00    2.50    --   91.16 125.00 -90.00   72
 10  ω     13.00  90.00   1.00    2.50    --   91.16 -30.00   0.00   77
 11  ω   -114.00 -11.00   1.00    1.00    --  -40.13 -57.00  30.00  103
 12  ω   -116.00 -14.00   1.00    1.00    --  -40.13 -37.00  90.00  102
 13  ω     57.00 130.00   1.00    1.00    --   40.13 178.00  30.00   73
 14  ω     64.00 166.00   1.00    2.50    --   91.16  45.00  30.00  102
 15  ω     94.00 166.00   1.00    2.50    --   91.16 125.00  30.00   72
 16  ω     61.00  93.00   1.00    2.50    --   91.16  61.00 -60.00   32
 17  ω     61.00 169.00   1.00    2.50    --   91.16  30.00 120.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0548437000
_diffrn_orient_matrix_UB_12      0.0109754000
_diffrn_orient_matrix_UB_13      -0.0018389000
_diffrn_orient_matrix_UB_21      -0.0025027000
_diffrn_orient_matrix_UB_22      -0.0117466000
_diffrn_orient_matrix_UB_23      -0.2148069000
_diffrn_orient_matrix_UB_31      -0.0031266000
_diffrn_orient_matrix_UB_32      0.2148198000
_diffrn_orient_matrix_UB_33      -0.0116784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1198
_reflns_number_total             1297
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.581
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+60.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Pt1 \\sim Fe1 \\sim N1 \\sim C1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2A) = Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) = Uanis(C2A) =
Uanis(N2) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) =
Uanis(C7A) = Uanis(C7) = Uanis(C10A) = Uanis(C13A) = Uanis(C9) = Uanis(C8) =
Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C12A) = Uanis(C11A) =
Uanis(N3A) = Uanis(C8A) = Uanis(C9A) = Uanis(C2B) = Uanis(N3) = Uanis(N3B) =
Uanis(C3B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) = Uanis(C12B)
= Uanis(C13B)
2. Others
 Fixed Sof: N2A(0.33335) C6A(0.1667) C5A(0.1667) C4A(0.33333) C3A(0.1667)
 C2A(0.1667) N2(0.16667) C6(0.1667) C5(0.1667) C4(0.1667) C3(0.1667) C2(0.1667)
 C7A(0.33335) C7(0.16665) C10A(0.1667) C13A(0.16667) C9(0.1667) C8(0.1667)
 C13(0.1667) C12(0.1667) C11(0.1667) C10(0.1667) C12A(0.16667) C11A(0.16667)
 N3A(0.16667) C8A(0.16667) C9A(0.1667) N3(0.1667) N3B(0.16667) C8B(0.16667)
 C9B(0.16667) C10B(0.16667) C11B(0.16667) C12B(0.16667) C13B(0.16667)
 C2B(0.33333) C3B(0.33333)
3.a Fitted hexagon refined as free rotating group:
 N2A(C6A,C5A,C4A,C3A,C2A), N2(C6,C5,C4,C3,C2), C9(C8,C13,C12,C11,C10), C8B(C9B,
 C10B,C11B,C12B,C13B)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.0000 0.0000 0.0000 0.0348(4) Uani 1 4 d S TU P . .
Fe1 Fe 0.0000 -0.5000 0.5000 0.0233(7) Uani 1 4 d S TU P . .
N2A N -0.0719(6) -0.5000 0.482(3) 0.043(2) Uani 0.6667 2 d S T P A 2
C6A C -0.0955(8) -0.453(5) 0.315(3) 0.043(2) Uani 0.1667 1 d G . . A 2
C5A C -0.1450(8) -0.443(6) 0.305(3) 0.043(2) Uani 0.1667 1 d G . . A 2
C4A C -0.1708(6) -0.479(6) 0.463(3) 0.043(2) Uani 0.3333 1 d G . . A 2
C3A C -0.1472(8) -0.525(8) 0.630(3) 0.043(2) Uani 0.1667 1 d G . . A 2
C2A C -0.0977(8) -0.536(6) 0.640(3) 0.043(2) Uani 0.1667 1 d G . . A 2
N1 N -0.0028(4) -0.3097(12) 0.3111(11) 0.0280(7) Uani 1 1 d . U . . .
N2 N -0.0679(9) -0.5000 0.577(5) 0.043(2) Uani 0.3333 2 d S T P A 1
C6 C -0.1048(12) -0.503(10) 0.444(4) 0.043(2) Uani 0.3334 2 d G . . A 1
C5 C -0.1519(10) -0.503(14) 0.496(5) 0.043(2) Uani 0.3334 2 d G . . A 1
C4 C -0.1621(10) -0.465(10) 0.680(5) 0.043(2) Uani 0.1667 1 d G . . A 1
C3 C -0.1252(13) -0.442(7) 0.813(4) 0.043(2) Uani 0.1667 1 d G . . A 1
C2 C -0.0781(11) -0.456(7) 0.762(4) 0.043(2) Uani 0.1667 1 d G . . A 1
C7A C -0.2237(11) -0.5000 0.459(4) 0.043(2) Uani 0.6667 2 d S T P A 2
C7 C -0.213(2) -0.5000 0.720(7) 0.043(2) Uani 0.3333 2 d S T P A 1
C10A C -0.371(3) -0.425(11) 0.746(10) 0.043(2) Uani 0.1667 1 d . . . A 2
C13A C -0.328(2) -0.5000 0.419(8) 0.043(2) Uani 0.3333 2 d S T P A 2
C9 C -0.3036(15) -0.542(5) 0.884(6) 0.043(2) Uani 0.1667 1 d . . . A 1
C8 C -0.2757(12) -0.382(7) 0.904(7) 0.043(2) Uani 0.1667 1 d G . . A 1
C13 C -0.2960(15) -0.214(5) 0.960(7) 0.043(2) Uani 0.1667 1 d G . . A 1
C12 C -0.3443(16) -0.207(5) 0.997(7) 0.043(2) Uani 0.1667 1 d G . . A 1
C11 C -0.3722(12) -0.367(7) 0.977(7) 0.043(2) Uani 0.1667 1 d G . . A 1
C10 C -0.3519(15) -0.534(5) 0.921(6) 0.043(2) Uani 0.1667 1 d G . . A 1
C12A C -0.378(2) -0.5000 0.416(8) 0.043(2) Uani 0.3333 2 d S T P A 2
C1 C -0.0024(5) -0.1968(15) 0.1946(13) 0.0317(6) Uani 1 1 d . U . . .
C11A C -0.401(2) -0.5000 0.577(8) 0.043(2) Uani 0.3333 2 d S T P A 2
N3A N -0.2499(17) -0.5000 0.592(6) 0.043(2) Uani 0.3333 2 d S T P A 2
C8A C -0.301(2) -0.5000 0.578(8) 0.043(2) Uani 0.3333 2 d S T P A 2
C9A C -0.326(3) -0.434(10) 0.737(10) 0.043(2) Uani 0.1667 1 d . . . A 2
N3 N -0.224(2) -0.388(10) 0.887(8) 0.043(2) Uani 0.1667 1 d . . . A 1
N3B N -0.249(2) -0.569(9) 0.403(8) 0.043(2) Uani 0.1667 1 d . . . B -1
C8B C -0.2996(10) -0.455(9) 0.417(5) 0.043(2) Uani 0.1667 1 d . . . B -1
C9B C -0.3209(13) -0.504(11) 0.583(4) 0.043(2) Uani 0.1667 1 d G . . B -1
C10B C -0.3701(13) -0.523(12) 0.587(4) 0.043(2) Uani 0.1667 1 d G . . B -1
C11B C -0.3981(10) -0.493(11) 0.425(5) 0.043(2) Uani 0.1667 1 d G . . B -1
C12B C -0.3769(13) -0.444(9) 0.260(4) 0.043(2) Uani 0.1667 1 d G . . B -1
C13B C -0.3276(14) -0.425(7) 0.256(5) 0.043(2) Uani 0.1667 1 d G . . B -1
C2B C -0.0954(14) -0.335(6) 0.486(5) 0.043(2) Uani 0.3333 1 d . . . A -1
C3B C -0.1439(14) -0.339(6) 0.485(5) 0.043(2) Uani 0.3333 1 d . . . A -1


_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 1.984(10) . ?
Pt1 C1 1.984(10) 5 ?
Pt1 C1 1.984(10) 2 ?
Pt1 C1 1.984(10) 6 ?
Fe1 N2A 2.016(17) 5_546 ?
Fe1 N2A 2.016(17) . ?
Fe1 N1 1.919(8) 6_545 ?
Fe1 N1 1.919(8) 5_546 ?
Fe1 N1 1.918(8) . ?
Fe1 N1 1.919(8) 2_556 ?
Fe1 N2 2.00(2) 2_556 ?
Fe1 N2 2.00(2) . ?
Fe1 N2 2.00(2) 6_545 ?
Fe1 N2 2.00(2) 5_546 ?
N2A C6A 1.390(18) 6_545 ?
N2A C6A 1.3900 . ?
N2A C2A 1.390(15) 6_545 ?
N2A C2A 1.3900 . ?
C6A C6A 0.67(7) 6_545 ?
C6A C5A 1.3900 . ?
C6A C5A 1.57(4) 6_545 ?
C5A C6A 1.57(4) 6_545 ?
C5A C5A 0.82(9) 6_545 ?
C5A C4A 1.48(3) 6_545 ?
C5A C4A 1.3900 . ?
C4A C5A 1.48(4) 6_545 ?
C4A C4A 0.30(9) 6_545 ?
C4A C3A 1.3900 . ?
C4A C3A 1.350(3) 6_545 ?
C4A C7A 1.49(4) . ?
C3A C4A 1.350(2) 6_545 ?
C3A C3A 0.36(11) 6_545 ?
C3A C2A 1.3900 . ?
C3A C2A 1.46(2) 6_545 ?
C2A C3A 1.46(3) 6_545 ?
C2A C2A 0.51(8) 6_545 ?
N1 C1 1.161(15) . ?
N2 N2 0.0000 6_545 ?
N2 C6 1.3827(19) 6_545 ?
N2 C6 1.3827 . ?
N2 C2 1.4010 . ?
N2 C2 1.40(2) 6_545 ?
N2 C2B 1.54(5) . ?
C6 N2 1.3827 6_545 ?
C6 C6 0.04(14) 6_545 ?
C6 C5 1.3864 . ?
C6 C2B 1.26(8) . ?
C6 C3B 1.64(7) . ?
C5 C6 1.387(4) 6_545 ?
C5 C4 1.3924 . ?
C5 C4 1.38(2) 6_545 ?
C5 C2B 1.99(7) . ?
C5 C3B 1.20(11) . ?
C4 C4 0.50(14) 6_545 ?
C4 C3 1.3900 . ?
C4 C3 1.53(5) 6_545 ?
C4 C7 1.50(6) . ?
C4 C3B 1.76(6) . ?
C3 C4 1.53(6) 6_545 ?
C3 C3 0.82(11) 6_545 ?
C3 C2 1.57(5) 6_545 ?
C3 C2 1.3900 . ?
C3 C12 1.95(12) 7_447 ?
C2 N2 1.4010 6_545 ?
C2 C3 1.57(5) 6_545 ?
C2 C2 0.63(10) 6_545 ?
C7A C4A 1.49(3) 6_545 ?
C7A N3A 1.23(5) . ?
C7 C4 1.50(6) 6_545 ?
C7 N3 1.48(7) . ?
C7 N3 1.48(7) 6_545 ?
C10A C10A 1.07(16) 6_545 ?
C10A C11A 1.54(9) . ?
C10A C9A 1.29(11) . ?
C10A C9A 1.63(11) 6_545 ?
C13A C12A 1.40(8) . ?
C13A C8A 1.34(8) . ?
C9 C9 0.59(7) 6_545 ?
C9 C8 0.96(5) 6_545 ?
C9 C8 1.3900 . ?
C9 C13 1.84(7) 6_545 ?
C9 C10 1.3900 . ?
C9 C10 1.49(3) 6_545 ?
C8 C9 0.96(4) 6_545 ?
C8 C8 1.69(9) 6_545 ?
C8 C13 1.3900 . ?
C8 N3 1.47(7) . ?
C13 C9 1.84(7) 6_545 ?
C13 C12 1.3900 . ?
C13 N3 1.42(7) 7_447 ?
C12 C3 1.95(12) 7_447 ?
C12 C11 1.3900 . ?
C12 C10 1.93(7) 6_545 ?
C11 C11 1.90(9) 6_545 ?
C11 C10 1.3900 . ?
C11 C10 1.00(5) 6_545 ?
C10 C9 1.49(2) 6_545 ?
C10 C12 1.93(7) 6_545 ?
C10 C11 1.00(7) 6_545 ?
C10 C10 0.49(8) 6_545 ?
C12A C11A 1.34(8) . ?
C11A C10A 1.54(9) 6_545 ?
N3A C8A 1.44(8) . ?
C8A C9A 1.43(8) . ?
C8A C9A 1.43(8) 6_545 ?
C9A C10A 1.63(11) 6_545 ?
C9A C9A 0.94(15) 6_545 ?
N3 C13 1.42(10) 7_447 ?
N3 N3 1.60(14) 6_545 ?
N3B C8B 1.64(7) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C2B C3B 1.36(5) . ?

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 90.3(6) . 6 ?
C1 Pt1 C1 90.3(6) 2 5 ?
C1 Pt1 C1 89.7(6) . 2 ?
C1 Pt1 C1 89.7(6) 6 5 ?
C1 Pt1 C1 180.0(8) 6 2 ?
C1 Pt1 C1 180.0 . 5 ?
N2A Fe1 N2A 180.0 5_546 . ?
N1 Fe1 N2A 93.4(5) 6_545 5_546 ?
N1 Fe1 N2A 86.6(5) 5_546 5_546 ?
N1 Fe1 N2A 86.6(5) 6_545 . ?
N1 Fe1 N2A 93.4(5) 2_556 . ?
N1 Fe1 N2A 93.4(5) . 5_546 ?
N1 Fe1 N2A 86.6(5) 2_556 5_546 ?
N1 Fe1 N2A 93.4(5) 5_546 . ?
N1 Fe1 N2A 86.6(5) . . ?
N1 Fe1 N1 180.0 . 5_546 ?
N1 Fe1 N1 89.7(5) 6_545 5_546 ?
N1 Fe1 N1 89.7(5) . 2_556 ?
N1 Fe1 N1 90.3(5) . 6_545 ?
N1 Fe1 N1 90.3(5) 2_556 5_546 ?
N1 Fe1 N1 180.0(7) 6_545 2_556 ?
N1 Fe1 N2 79.6(7) 6_545 2_556 ?
N1 Fe1 N2 100.4(7) 6_545 . ?
N1 Fe1 N2 79.6(7) . 5_546 ?
N1 Fe1 N2 79.6(7) . 2_556 ?
N1 Fe1 N2 100.4(7) 5_546 2_556 ?
N1 Fe1 N2 100.4(7) 5_546 5_546 ?
N1 Fe1 N2 79.6(7) 6_545 5_546 ?
N1 Fe1 N2 100.4(7) . 6_545 ?
N1 Fe1 N2 100.4(7) 2_556 2_556 ?
N1 Fe1 N2 100.4(7) 2_556 5_546 ?
N1 Fe1 N2 100.4(7) . . ?
N1 Fe1 N2 100.4(7) 6_545 6_545 ?
N1 Fe1 N2 79.6(7) 2_556 . ?
N1 Fe1 N2 79.6(7) 5_546 . ?
N1 Fe1 N2 79.6(7) 2_556 6_545 ?
N1 Fe1 N2 79.6(7) 5_546 6_545 ?
N2 Fe1 N2 180.0(4) . 5_546 ?
N2 Fe1 N2 0.0(18) 2_556 5_546 ?
N2 Fe1 N2 180.0(4) 6_545 2_556 ?
N2 Fe1 N2 0.0(4) . 6_545 ?
N2 Fe1 N2 180.0(4) . 2_556 ?
N2 Fe1 N2 180.0(4) 6_545 5_546 ?
C6A N2A Fe1 119.9(12) 6_545 . ?
C6A N2A Fe1 119.9(11) . . ?
C6A N2A C6A 28(3) . 6_545 ?
C6A N2A C2A 114.3(12) . 6_545 ?
C6A N2A C2A 114.3(10) 6_545 . ?
C6A N2A C2A 120.0 . . ?
C2A N2A Fe1 120.0(12) 6_545 . ?
C2A N2A Fe1 120.0(11) . . ?
C2A N2A C6A 120.0(8) 6_545 6_545 ?
C2A N2A C2A 21(3) 6_545 . ?
N2A C6A C5A 108.5(14) . 6_545 ?
C6A C6A N2A 76.2 6_545 . ?
C6A C6A C5A 93.1 6_545 . ?
C6A C6A C5A 62(3) 6_545 6_545 ?
C5A C6A N2A 120.0 . . ?
C5A C6A C5A 31(3) . 6_545 ?
C6A C5A C6A 25(2) . 6_545 ?
C6A C5A C4A 120.0 . . ?
C6A C5A C4A 117.4(9) . 6_545 ?
C5A C5A C6A 86.9 6_545 . ?
C5A C5A C6A 62(2) 6_545 6_545 ?
C5A C5A C4A 79.3 6_545 . ?
C5A C5A C4A 68(3) 6_545 6_545 ?
C4A C5A C6A 104(3) 6_545 6_545 ?
C4A C5A C6A 111.3(10) . 6_545 ?
C4A C5A C4A 12(3) . 6_545 ?
C5A C4A C5A 33(3) . 6_545 ?
C5A C4A C7A 118(3) 6_545 . ?
C5A C4A C7A 123.5(19) . . ?
C4A C4A C5A 68(3) 6_545 6_545 ?
C4A C4A C5A 100.7 6_545 . ?
C4A C4A C3A 76.2 6_545 . ?
C4A C4A C3A 91(5) 6_545 6_545 ?
C4A C4A C7A 84(3) 6_545 . ?
C3A C4A C5A 109.8(14) . 6_545 ?
C3A C4A C5A 116.8(19) 6_545 6_545 ?
C3A C4A C5A 120.0 . . ?
C3A C4A C5A 117.7(10) 6_545 . ?
C3A C4A C3A 15(5) 6_545 . ?
C3A C4A C7A 115.8(19) . . ?
C3A C4A C7A 118.4(19) 6_545 . ?
C4A C3A C4A 13(4) 6_545 . ?
C4A C3A C2A 120.19(19) 6_545 . ?
C4A C3A C2A 118.2(17) 6_545 6_545 ?
C4A C3A C2A 113.1(12) . 6_545 ?
C4A C3A C2A 120.0 . . ?
C3A C3A C4A 76.2 6_545 . ?
C3A C3A C4A 89(4) 6_545 6_545 ?
C3A C3A C2A 93.1 6_545 . ?
C3A C3A C2A 72(3) 6_545 6_545 ?
C2A C3A C2A 21(3) . 6_545 ?
N2A C2A C3A 115.5(15) . 6_545 ?
C3A C2A N2A 120.0 . . ?
C3A C2A C3A 14(4) . 6_545 ?
C2A C2A N2A 79.3 6_545 . ?
C2A C2A C3A 72(4) 6_545 6_545 ?
C2A C2A C3A 86.9 6_545 . ?
C1 N1 Fe1 176.9(11) . . ?
N2 N2 Fe1 164(8) 6_545 . ?
N2 N2 C6 70(10) 6_545 6_545 ?
N2 N2 C6 70(10) 6_545 . ?
N2 N2 C2 56(10) 6_545 . ?
N2 N2 C2 48(10) 6_545 6_545 ?
N2 N2 C2B 86(10) 6_545 . ?
C6 N2 Fe1 120.3(19) 6_545 . ?
C6 N2 Fe1 120.3(19) . . ?
C6 N2 C6 2(6) 6_545 . ?
C6 N2 C2 118.3(15) 6_545 . ?
C6 N2 C2 118.7(11) 6_545 6_545 ?
C6 N2 C2 118.3(6) . 6_545 ?
C6 N2 C2 118.7 . . ?
C6 N2 C2B 51(3) . . ?
C6 N2 C2B 49(4) 6_545 . ?
C2 N2 Fe1 119.5(19) . . ?
C2 N2 Fe1 119(2) 6_545 . ?
C2 N2 C2 26(4) . 6_545 ?
C2 N2 C2B 96(2) . . ?
C2 N2 C2B 117(2) 6_545 . ?
C2B N2 Fe1 110.5(19) . . ?
N2 C6 N2 0.0 6_545 . ?
N2 C6 C5 120.7 6_545 . ?
N2 C6 C3B 111(3) . . ?
N2 C6 C3B 111(3) 6_545 . ?
C6 C6 N2 89.3(4) 6_545 . ?
C6 C6 N2 89.3(4) 6_545 6_545 ?
C6 C6 C5 89.9(7) 6_545 . ?
C6 C6 C2B 18(3) 6_545 . ?
C6 C6 C3B 44(3) 6_545 . ?
C5 C6 N2 120.8 . . ?
C5 C6 C3B 46(3) . . ?
C2B C6 N2 71(3) . . ?
C2B C6 N2 71(3) . 6_545 ?
C2B C6 C5 97(2) . . ?
C2B C6 C3B 54(3) . . ?
C6 C5 C6 2(6) 6_545 . ?
C6 C5 C4 118.8(14) 6_545 . ?
C6 C5 C4 119.7(13) 6_545 6_545 ?
C6 C5 C4 119.2 . . ?
C6 C5 C4 119.4(5) . 6_545 ?
C6 C5 C2B 38.9(16) . . ?
C6 C5 C2B 37(5) 6_545 . ?
C4 C5 C4 21(6) . 6_545 ?
C4 C5 C2B 96(2) . . ?
C4 C5 C2B 109(4) 6_545 . ?
C3B C5 C6 78(2) . . ?
C3B C5 C6 77(6) . 6_545 ?
C3B C5 C4 106(7) . 6_545 ?
C3B C5 C4 85(3) . . ?
C3B C5 C2B 42(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C3 110.4(15) . 6_545 ?
C5 C4 C7 112(3) . . ?
C5 C4 C3B 43(4) . . ?
C4 C4 C5 78.8 6_545 . ?
C4 C4 C3 64(4) 6_545 6_545 ?
C4 C4 C3 96.6 6_545 . ?
C4 C4 C7 80(4) 6_545 . ?
C4 C4 C3B 121(3) 6_545 . ?
C3 C4 C3 32(4) . 6_545 ?
C3 C4 C7 126(3) . . ?
C3 C4 C3B 105(3) . . ?
C3 C4 C3B 121(2) 6_545 . ?
C7 C4 C3 116(4) . 6_545 ?
C7 C4 C3B 123(3) . . ?
C4 C3 C4 19(5) . 6_545 ?
C4 C3 C2 102(3) 6_545 6_545 ?
C4 C3 C2 113.4(12) . 6_545 ?
C4 C3 C12 102(3) . 7_447 ?
C4 C3 C12 112(3) 6_545 7_447 ?
C3 C3 C4 64(5) 6_545 6_545 ?
C3 C3 C4 83.3 6_545 . ?
C3 C3 C2 62(3) 6_545 6_545 ?
C3 C3 C2 86.0 6_545 . ?
C3 C3 C12 123(5) 6_545 7_447 ?
C2 C3 C4 120.0 . . ?
C2 C3 C4 115.5(15) . 6_545 ?
C2 C3 C2 24(3) . 6_545 ?
C2 C3 C12 132(3) . 7_447 ?
C2 C3 C12 145(3) 6_545 7_447 ?
N2 C2 N2 0.0 . 6_545 ?
N2 C2 C3 109.0(15) 6_545 6_545 ?
N2 C2 C3 109.0(15) . 6_545 ?
C3 C2 N2 119.9 . 6_545 ?
C3 C2 N2 119.9 . . ?
C3 C2 C3 32(3) . 6_545 ?
C2 C2 N2 77.0 6_545 6_545 ?
C2 C2 N2 77.0 6_545 . ?
C2 C2 C3 62(3) 6_545 6_545 ?
C2 C2 C3 94.0 6_545 . ?
C4A C7A C4A 12(3) 6_545 . ?
N3A C7A C4A 128(3) . 6_545 ?
N3A C7A C4A 128(3) . . ?
C4 C7 C4 19(6) . 6_545 ?
N3 C7 C4 106(4) . . ?
N3 C7 C4 118(5) 6_545 . ?
N3 C7 C4 106(4) 6_545 6_545 ?
N3 C7 C4 118(5) . 6_545 ?
N3 C7 N3 66(6) 6_545 . ?
C10A C10A C11A 70(3) 6_545 . ?
C10A C10A C9A 87(5) 6_545 . ?
C10A C10A C9A 52(4) 6_545 6_545 ?
C11A C10A C9A 99(5) . 6_545 ?
C9A C10A C11A 117(6) . . ?
C9A C10A C9A 35(6) . 6_545 ?
C8A C13A C12A 123(5) . . ?
C9 C9 C8 34.7(14) 6_545 . ?
C9 C9 C8 125(4) 6_545 6_545 ?
C9 C9 C13 161.7(15) 6_545 6_545 ?
C9 C9 C10 87.9(14) 6_545 . ?
C9 C9 C10 69(2) 6_545 6_545 ?
C8 C9 C8 90(5) 6_545 . ?
C8 C9 C13 48(4) 6_545 6_545 ?
C8 C9 C13 133.8(5) . 6_545 ?
C8 C9 C10 101(3) . 6_545 ?
C8 C9 C10 120.0 . . ?
C8 C9 C10 157(3) 6_545 6_545 ?
C8 C9 C10 142(4) 6_545 . ?
C10 C9 C13 94.69(11) . 6_545 ?
C10 C9 C13 113(3) 6_545 6_545 ?
C10 C9 C10 19(3) . 6_545 ?
C9 C8 C9 21(4) 6_545 . ?
C9 C8 C8 55(4) 6_545 6_545 ?
C9 C8 C8 34.7 . 6_545 ?
C9 C8 C13 101(4) 6_545 . ?
C9 C8 N3 141(7) 6_545 . ?
C9 C8 N3 122(4) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C8 149.2 . 6_545 ?
C13 C8 N3 118(4) . . ?
N3 C8 C8 88(4) . 6_545 ?
C8 C13 C9 31.0(5) . 6_545 ?
C8 C13 N3 121(4) . 7_447 ?
C12 C13 C9 89.3(5) . 6_545 ?
C12 C13 C8 120.0 . . ?
C12 C13 N3 101(4) . 7_447 ?
N3 C13 C9 139(5) 7_447 6_545 ?
C13 C12 C3 127(6) . 7_447 ?
C13 C12 C11 120.0 . . ?
C13 C12 C10 90.53(10) . 6_545 ?
C11 C12 C3 105(7) . 7_447 ?
C11 C12 C10 29.6 . 6_545 ?
C10 C12 C3 132(7) 6_545 7_447 ?
C12 C11 C11 145.3 . 6_545 ?
C10 C11 C12 120.0 . . ?
C10 C11 C12 107(3) 6_545 . ?
C10 C11 C11 30.8 . 6_545 ?
C10 C11 C11 45(3) 6_545 6_545 ?
C10 C11 C10 15(3) 6_545 . ?
C9 C10 C9 23(3) . 6_545 ?
C9 C10 C12 85.43(9) . 6_545 ?
C9 C10 C12 108(2) 6_545 6_545 ?
C11 C10 C9 150(4) 6_545 6_545 ?
C11 C10 C9 120.0 . . ?
C11 C10 C9 129(3) 6_545 . ?
C11 C10 C9 97(3) . 6_545 ?
C11 C10 C12 43(4) 6_545 6_545 ?
C11 C10 C12 141.3(4) . 6_545 ?
C11 C10 C11 104(4) 6_545 . ?
C10 C10 C9 69(3) 6_545 6_545 ?
C10 C10 C9 92.1 6_545 . ?
C10 C10 C12 162.6(6) 6_545 6_545 ?
C10 C10 C11 30.8 6_545 . ?
C10 C10 C11 135(4) 6_545 6_545 ?
C11A C12A C13A 119(6) . . ?
N1 C1 Pt1 178.1(11) . . ?
C10A C11A C10A 41(6) 6_545 . ?
C12A C11A C10A 115(5) . 6_545 ?
C12A C11A C10A 115(5) . . ?
C7A N3A C8A 125(5) . . ?
C13A C8A N3A 126(5) . . ?
C13A C8A C9A 114(6) . . ?
C13A C8A C9A 114(6) . 6_545 ?
C9A C8A N3A 117(5) 6_545 . ?
C9A C8A N3A 117(5) . . ?
C9A C8A C9A 38(6) 6_545 . ?
C10A C9A C10A 41(6) . 6_545 ?
C10A C9A C8A 125(7) . . ?
C8A C9A C10A 103(5) . 6_545 ?
C9A C9A C10A 93(5) 6_545 . ?
C9A C9A C10A 52(4) 6_545 6_545 ?
C9A C9A C8A 71(3) 6_545 . ?
C7 N3 N3 57(3) . 6_545 ?
C8 N3 C7 108(5) . . ?
C8 N3 N3 92(3) . 6_545 ?
C13 N3 C7 145(6) 7_447 . ?
C13 N3 C8 106(4) 7_447 . ?
C13 N3 N3 121(5) 7_447 6_545 ?
C9B C8B N3B 109(3) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B N3B 119(3) . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
N2 C2B C5 85(3) . . ?
C6 C2B N2 58(2) . . ?
C6 C2B C5 44(2) . . ?
C6 C2B C3B 77(3) . . ?
C3B C2B N2 118(3) . . ?
C3B C2B C5 36(3) . . ?
C6 C3B C4 90(3) . . ?
C5 C3B C6 56(3) . . ?
C5 C3B C4 52(2) . . ?
C5 C3B C2B 102(4) . . ?
C2B C3B C6 49(3) . . ?
C2B C3B C4 109(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.859
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_xH2O_280K
_database_code_depnum_ccdc_archive 'CCDC 1549545'
loop_
_audit_author_name
_audit_author_address
'Chun-Feng Wang'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 Fe2 N16 Pt2'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pt2'
_chemical_formula_weight         1438.92
_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'
N N 0.0311 0.0180 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.444(2)
_cell_length_b                   7.4354(4)
_cell_length_c                   7.3889(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.003(5)
_cell_angle_gamma                90
_cell_volume                     1558.88(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    280.00(10)
_cell_measurement_theta_max      65.1910
_cell_measurement_theta_min      6.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6811
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.040
_diffrn_reflns_theta_max         66.040
_diffrn_reflns_theta_min         6.004
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -11.00   1.00    1.50    --  -40.38 -57.00 -60.00  103
  2  ω    -49.00  36.00   1.00    1.50    --  -40.38  37.00 -90.00   85
  3  ω    -49.00  36.00   1.00    1.50    --  -40.38  37.00 -60.00   85
  4  ω     23.00 121.00   1.00    5.00    --   91.16-125.00   0.00   98
  5  ω     94.00 166.00   1.00    5.00    --   91.16 125.00   0.00   72
  6  ω     13.00  90.00   1.00    5.00    --   91.16 -30.00   0.00   77
  7  ω     94.00 166.00   1.00    5.00    --   91.16 125.00 120.00   72
  8  ω     94.00 166.00   1.00    5.00    --   91.16 125.00-150.00   72
  9  ω      8.00 153.00   1.00    5.00    --   91.16 -15.00-120.00  145
 10  ω    -96.00  -2.00   1.00    1.50    --  -40.38 125.00  90.00   94
 11  ω   -119.00  -7.00   1.00    1.50    --  -40.38 -77.00-180.00  112
 12  ω   -119.00  -7.00   1.00    1.50    --  -40.38 -77.00  60.00  112
 13  ω     61.00 165.00   1.00    5.00    --   91.16  61.00 -90.00  104
 14  ω     64.00 166.00   1.00    5.00    --   91.16  45.00  60.00  102
 15  ω     61.00  96.00   1.00    5.00    --   91.16  61.00 150.00   35
 16  ω     64.00 166.00   1.00    5.00    --   91.16  45.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0537796000
_diffrn_orient_matrix_UB_12      0.0069190000
_diffrn_orient_matrix_UB_13      0.0147790000
_diffrn_orient_matrix_UB_21      0.0075130000
_diffrn_orient_matrix_UB_22      -0.0194618000
_diffrn_orient_matrix_UB_23      0.2075714000
_diffrn_orient_matrix_UB_31      0.0025608000
_diffrn_orient_matrix_UB_32      0.2061116000
_diffrn_orient_matrix_UB_33      0.0191730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1365
_reflns_number_total             1444
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²+15.4880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Pt1 \\sim Fe1 \\sim N1 \\sim C1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(N2A) = Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) = Uanis(C2A) =
Uanis(N3) = Uanis(N3A) = Uanis(C7) = Uanis(C7A) = Uanis(C8) = Uanis(C9) =
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C12A) = Uanis(C11A) =
Uanis(C10A) = Uanis(C9A) = Uanis(C8A) = Uanis(C13A)
2. Others
 Fixed Sof: N2(0.16667) C2(0.16667) C3(0.16667) C4(0.16667) C5(0.16667)
 C6(0.16667) N2A(0.33335) C6A(0.33333) C5A(0.33333) C4A(0.33333) C3A(0.33333)
 C2A(0.33333) N3(0.16667) N3A(0.33335) C7(0.16667) C7A(0.33333) C8(0.16667)
 C9(0.16667) C10(0.16667) C11(0.16667) C12(0.16667) C13(0.16667) C12A(0.33335)
 C11A(0.33333) C10A(0.33333) C9A(0.33333) C8A(0.33333) C13A(0.33333)
3.a Fitted hexagon refined as free rotating group:
 N2(C2,C3,C4,C5,C6), N2A(C6A,C5A,C4A,C3A,C2A), C8(C9,C10,C11,C12,C13),
 C12A(C11A,C10A,C9A,C8A,C13A)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.5000 1.0000 1.0000 0.0449(4) Uani 1 4 d S TU P . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0270(5) Uani 1 4 d S TU P . .
N1 N 0.5044(4) 0.7038(13) 0.7035(12) 0.060(2) Uani 1 1 d . U . . .
N2 N 0.5738(11) 0.5000 0.410(7) 0.101(3) Uani 0.3333 2 d S T P A 1
C2 C 0.5819(14) 0.538(9) 0.231(7) 0.101(3) Uani 0.1667 1 d G . . A 1
C3 C 0.6278(17) 0.548(11) 0.178(6) 0.101(3) Uani 0.1667 1 d G . . A 1
C4 C 0.6655(11) 0.520(14) 0.304(8) 0.101(3) Uani 0.1667 1 d G . . A 1
C5 C 0.6574(12) 0.482(16) 0.484(7) 0.101(3) Uani 0.1667 1 d G . . A 1
C6 C 0.6115(15) 0.472(11) 0.537(6) 0.101(3) Uani 0.1667 1 d G . . A 1
N2A N 0.5793(6) 0.5000 0.513(4) 0.101(3) Uani 0.6667 2 d S T P A 2
C6A C 0.6031(8) 0.573(4) 0.667(4) 0.101(3) Uani 0.3333 1 d G . . A 2
C5A C 0.6521(8) 0.582(5) 0.678(4) 0.101(3) Uani 0.3333 1 d G . . A 2
C4A C 0.6771(6) 0.519(6) 0.537(4) 0.101(3) Uani 0.3333 1 d G . . A 2
C3A C 0.6532(8) 0.445(5) 0.383(4) 0.101(3) Uani 0.3333 1 d G . . A 2
C2A C 0.6043(8) 0.436(3) 0.372(4) 0.101(3) Uani 0.3333 1 d G . . A 2
N3 N 0.725(3) 0.587(12) 0.106(13) 0.101(3) Uani 0.1667 1 d . . . A 1
N3A N 0.7514(10) 0.5000 0.404(5) 0.101(3) Uani 0.6667 2 d S T P A 2
C1 C 0.5029(5) 0.8102(16) 0.8103(14) 0.059(2) Uani 1 1 d . U . . .
C7 C 0.715(2) 0.5000 0.251(12) 0.101(3) Uani 0.3333 2 d S T P A 1
C7A C 0.7325(12) 0.5000 0.551(6) 0.101(3) Uani 0.6667 2 d S T P A 2
C8 C 0.7787(15) 0.592(8) 0.078(10) 0.101(3) Uani 0.1667 1 d . . . A 1
C9 C 0.7956(18) 0.760(7) 0.034(11) 0.101(3) Uani 0.1667 1 d G . . A 1
C10 C 0.843(2) 0.781(7) -0.004(11) 0.101(3) Uani 0.1667 1 d G . . A 1
C11 C 0.8725(14) 0.633(9) 0.004(10) 0.101(3) Uani 0.1667 1 d G . . A 1
C12 C 0.8556(18) 0.464(7) 0.048(10) 0.101(3) Uani 0.1667 1 d G . . A 1
C13 C 0.809(2) 0.444(7) 0.086(10) 0.101(3) Uani 0.1667 1 d G . . A 1
C12A C 0.8823(7) 0.5000 0.584(3) 0.101(3) Uani 0.6667 2 d S T P . .
C11A C 0.9027(6) 0.552(4) 0.426(4) 0.101(3) Uani 0.3333 1 d G . . A .
C10A C 0.8746(9) 0.580(5) 0.267(3) 0.101(3) Uani 0.3333 1 d G . . A -1
C9A C 0.8261(8) 0.557(6) 0.266(3) 0.101(3) Uani 0.3333 1 d G . . A -1
C8A C 0.8057(6) 0.501(7) 0.423(4) 0.101(3) Uani 0.6667 2 d G . . A .
C13A C 0.8338(8) 0.477(5) 0.582(3) 0.101(3) Uani 0.3333 1 d G . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.995(11) 5_677 ?
Pt1 C1 1.995(11) 6_575 ?
Pt1 C1 1.995(11) 2_657 ?
Pt1 C1 1.995(11) . ?
Fe1 N1 2.132(9) 5_666 ?
Fe1 N1 2.132(9) 6_565 ?
Fe1 N1 2.132(9) 2_656 ?
Fe1 N1 2.132(9) . ?
Fe1 N2 2.25(3) . ?
Fe1 N2 2.25(3) 5_666 ?
Fe1 N2A 2.250(16) . ?
Fe1 N2A 2.250(16) 5_666 ?
N1 C1 1.121(17) . ?
N2 C2 1.39(3) 6_565 ?
N2 C2 1.3900 . ?
N2 C6 1.3900 . ?
N2 C6 1.39(2) 6_565 ?
C2 C2 0.56(13) 6_565 ?
C2 C3 1.3900 . ?
C2 C3 1.53(7) 6_565 ?
C3 C2 1.53(5) 6_565 ?
C3 C3 0.71(17) 6_565 ?
C3 C4 1.46(7) 6_565 ?
C3 C4 1.3900 . ?
C3 C10 2.04(18) 7_665 ?
C4 C3 1.46(6) 6_565 ?
C4 C4 0.3(2) 6_565 ?
C4 C5 1.3900 . ?
C4 C5 1.362(3) 6_565 ?
C4 C7 1.48(7) . ?
C5 C4 1.362(3) 6_565 ?
C5 C5 0.3(2) 6_565 ?
C5 C6 1.43(4) 6_565 ?
C5 C6 1.3900 . ?
C6 C5 1.43(6) 6_565 ?
C6 C6 0.41(16) 6_565 ?
N2A C6A 1.3900 . ?
N2A C6A 1.39(2) 6_565 ?
N2A C2A 1.3900 . ?
N2A C2A 1.390(18) 6_565 ?
C6A C6A 1.09(5) 6_565 ?
C6A C5A 1.3900 . ?
C6A C5A 1.81(5) 6_565 ?
C5A C6A 1.81(3) 6_565 ?
C5A C5A 1.22(8) 6_565 ?
C5A C4A 1.3900 . ?
C5A C4A 1.51(4) 6_565 ?
C4A C5A 1.51(4) 6_565 ?
C4A C4A 0.28(9) 6_565 ?
C4A C3A 1.3900 . ?
C4A C3A 1.307(16) 6_565 ?
C4A C7A 1.58(4) . ?
C3A C4A 1.307(18) 6_565 ?
C3A C3A 0.81(8) 6_565 ?
C3A C2A 1.3900 . ?
C3A C2A 1.64(3) 6_565 ?
C2A C3A 1.64(4) 6_565 ?
C2A C2A 0.95(5) 6_565 ?
N3 N3 1.29(18) 6_565 ?
N3 C7 1.30(10) . ?
N3 C8 1.57(8) . ?
N3 C9 1.62(14) 7_665 ?
N3A C7A 1.24(5) . ?
N3A C8A 1.54(3) . ?
C7 C4 1.48(7) 6_565 ?
C7 N3 1.30(10) 6_565 ?
C7A C4A 1.58(4) 6_565 ?
C8 C8 1.36(13) 6_565 ?
C8 C9 1.3900 . ?
C8 C13 0.89(3) 6_565 ?
C8 C13 1.3900 . ?
C8 C9A 1.88(7) . ?
C9 N3 1.62(11) 7_665 ?
C9 C10 1.3900 . ?
C9 C13 1.60(10) 6_565 ?
C10 C3 2.04(18) 7_665 ?
C10 C11 1.3900 . ?
C10 C12 1.89(11) 6_565 ?
C11 C11 1.97(13) 6_565 ?
C11 C12 0.94(8) 6_565 ?
C11 C12 1.3900 . ?
C11 C13 2.04(3) 6_565 ?
C11 C10A 1.98(8) . ?
C12 C10 1.89(10) 6_565 ?
C12 C11 0.94(10) 6_565 ?
C12 C12 0.53(11) 6_565 ?
C12 C13 1.3900 . ?
C12 C13 1.54(5) 6_565 ?
C12 C10A 1.88(8) . ?
C12 C9A 1.98(7) . ?
C13 C8 0.89(3) 6_565 ?
C13 C9 1.60(10) 6_565 ?
C13 C11 2.04(4) 6_565 ?
C13 C12 1.54(5) 6_565 ?
C13 C13 0.84(10) 6_565 ?
C13 C9A 1.62(8) . ?
C12A C11A 1.390(17) 6_565 ?
C12A C11A 1.3903 . ?
C12A C13A 1.3899 . ?
C12A C13A 1.390(10) 6_565 ?
C11A C11A 0.77(6) 6_565 ?
C11A C10A 1.3900 . ?
C10A C9A 1.3900 . ?
C9A C8A 1.3976 . ?
C8A C13A 1.3863 . ?
C8A C13A 1.384(9) 6_565 ?
C13A C13A 0.35(8) 6_565 ?

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 89.9(6) 5_677 6_575 ?
C1 Pt1 C1 180.0 6_575 2_657 ?
C1 Pt1 C1 90.1(6) 5_677 2_657 ?
C1 Pt1 C1 90.1(6) 6_575 . ?
C1 Pt1 C1 180.0 5_677 . ?
C1 Pt1 C1 89.9(6) 2_657 . ?
N1 Fe1 N1 89.4(5) 5_666 6_565 ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N1 89.4(5) 2_656 . ?
N1 Fe1 N1 90.6(5) 6_565 . ?
N1 Fe1 N1 90.6(5) 5_666 2_656 ?
N1 Fe1 N2 78.5(10) 5_666 . ?
N1 Fe1 N2 78.5(10) 6_565 5_666 ?
N1 Fe1 N2 101.5(10) 2_656 5_666 ?
N1 Fe1 N2 101.5(10) 5_666 5_666 ?
N1 Fe1 N2 78.5(10) 2_656 . ?
N1 Fe1 N2 78.5(10) . 5_666 ?
N1 Fe1 N2 101.5(10) 6_565 . ?
N1 Fe1 N2 101.5(10) . . ?
N1 Fe1 N2A 92.3(6) 5_666 . ?
N1 Fe1 N2A 92.3(6) 6_565 5_666 ?
N1 Fe1 N2A 87.7(6) . . ?
N1 Fe1 N2A 87.7(6) 5_666 5_666 ?
N1 Fe1 N2A 92.3(6) 2_656 . ?
N1 Fe1 N2A 87.7(6) 2_656 5_666 ?
N1 Fe1 N2A 92.3(6) . 5_666 ?
N1 Fe1 N2A 87.7(6) 6_565 . ?
N2 Fe1 N2 180.0 . 5_666 ?
N2A Fe1 N2A 180.0 . 5_666 ?
C1 N1 Fe1 174.4(12) . . ?
C2 N2 Fe1 120(3) 6_565 . ?
C2 N2 Fe1 120(3) . . ?
C2 N2 C2 23(5) 6_565 . ?
C2 N2 C6 116.1(14) 6_565 . ?
C2 N2 C6 120.0 . . ?
C6 N2 Fe1 120(3) 6_565 . ?
C6 N2 Fe1 120(3) . . ?
C6 N2 C2 120.0(12) 6_565 6_565 ?
C6 N2 C2 116(2) 6_565 . ?
C6 N2 C6 17(7) 6_565 . ?
N2 C2 C3 111(2) . 6_565 ?
N2 C2 C3 120.0 . . ?
C2 C2 N2 78.4 6_565 . ?
C2 C2 C3 65(6) 6_565 6_565 ?
C2 C2 C3 93.1 6_565 . ?
C3 C2 C3 28(6) . 6_565 ?
C2 C3 C2 21(4) . 6_565 ?
C2 C3 C4 118(2) . 6_565 ?
C2 C3 C10 130(4) . 7_665 ?
C2 C3 C10 145(4) 6_565 7_665 ?
C3 C3 C2 65(4) 6_565 6_565 ?
C3 C3 C2 86.9 6_565 . ?
C3 C3 C4 70(8) 6_565 6_565 ?
C3 C3 C4 81.5 6_565 . ?
C3 C3 C10 129(6) 6_565 7_665 ?
C4 C3 C2 120.0 . . ?
C4 C3 C2 107(5) 6_565 6_565 ?
C4 C3 C2 113.7(16) . 6_565 ?
C4 C3 C4 12(8) . 6_565 ?
C4 C3 C10 101(5) . 7_665 ?
C4 C3 C10 108(5) 6_565 7_665 ?
C3 C4 C3 29(6) . 6_565 ?
C3 C4 C7 122(5) . . ?
C3 C4 C7 117(7) 6_565 . ?
C4 C4 C3 70(6) 6_565 6_565 ?
C4 C4 C3 98.51(7) 6_565 . ?
C4 C4 C5 78.4 6_565 . ?
C4 C4 C5 89(10) 6_565 6_565 ?
C4 C4 C7 84(6) 6_565 . ?
C5 C4 C3 117(4) 6_565 6_565 ?
C5 C4 C3 118.8(17) 6_565 . ?
C5 C4 C3 112(2) . 6_565 ?
C5 C4 C3 120.0 . . ?
C5 C4 C5 11(10) 6_565 . ?
C5 C4 C7 117(5) . . ?
C5 C4 C7 119(5) 6_565 . ?
C4 C5 C4 12(9) 6_565 . ?
C4 C5 C6 115(2) . 6_565 ?
C4 C5 C6 119(3) 6_565 6_565 ?
C4 C5 C6 119.9(6) 6_565 . ?
C5 C5 C4 78.4 6_565 . ?
C5 C5 C4 91(9) 6_565 6_565 ?
C5 C5 C6 76(6) 6_565 6_565 ?
C5 C5 C6 93.1 6_565 . ?
C6 C5 C4 120.0 . . ?
C6 C5 C6 17(6) . 6_565 ?
N2 C6 C5 117(3) . 6_565 ?
C5 C6 N2 120.0 . . ?
C5 C6 C5 11(9) . 6_565 ?
C6 C6 N2 81.5 6_565 . ?
C6 C6 C5 86.95(5) 6_565 . ?
C6 C6 C5 76(10) 6_565 6_565 ?
C6A N2A Fe1 117.8(13) . . ?
C6A N2A Fe1 117.8(15) 6_565 . ?
C6A N2A C6A 46(2) 6_565 . ?
C6A N2A C2A 103.5(10) 6_565 . ?
C6A N2A C2A 120.0 . . ?
C6A N2A C2A 120.0(8) 6_565 6_565 ?
C6A N2A C2A 103.5(10) . 6_565 ?
C2A N2A Fe1 122.1(13) . . ?
C2A N2A Fe1 122.1(15) 6_565 . ?
C2A N2A C2A 40(2) . 6_565 ?
N2A C6A C5A 96.9(12) . 6_565 ?
N2A C6A C5A 120.0 . . ?
C6A C6A N2A 67.0 6_565 . ?
C6A C6A C5A 92.8 6_565 . ?
C6A C6A C5A 50(2) 6_565 6_565 ?
C5A C6A C5A 43(2) . 6_565 ?
C6A C5A C6A 36.9(13) . 6_565 ?
C6A C5A C4A 116.9(10) . 6_565 ?
C5A C5A C6A 50.2(13) 6_565 6_565 ?
C5A C5A C6A 87.2 6_565 . ?
C5A C5A C4A 60(3) 6_565 6_565 ?
C5A C5A C4A 70.0 6_565 . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C6A 93(3) 6_565 6_565 ?
C4A C5A C6A 100.3(8) . 6_565 ?
C4A C5A C4A 10(3) . 6_565 ?
C5A C4A C5A 50(3) . 6_565 ?
C5A C4A C7A 115(3) 6_565 . ?
C5A C4A C7A 123(2) . . ?
C4A C4A C5A 60(3) 6_565 6_565 ?
C4A C4A C5A 110.0 6_565 . ?
C4A C4A C3A 102(3) 6_565 6_565 ?
C4A C4A C3A 67.0 6_565 . ?
C4A C4A C7A 85(2) 6_565 . ?
C3A C4A C5A 98.3(14) . 6_565 ?
C3A C4A C5A 120.0 . . ?
C3A C4A C5A 117.5(16) 6_565 6_565 ?
C3A C4A C5A 108.7(15) 6_565 . ?
C3A C4A C3A 35(3) 6_565 . ?
C3A C4A C7A 117(2) . . ?
C3A C4A C7A 122(3) 6_565 . ?
C4A C3A C4A 11(4) 6_565 . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C2A 121.4(3) 6_565 . ?
C4A C3A C2A 101.4(9) . 6_565 ?
C4A C3A C2A 109(3) 6_565 6_565 ?
C3A C3A C4A 78(4) 6_565 6_565 ?
C3A C3A C4A 67.0 6_565 . ?
C3A C3A C2A 92.8 6_565 . ?
C3A C3A C2A 57.6(15) 6_565 6_565 ?
C2A C3A C2A 35.2(15) . 6_565 ?
N2A C2A C3A 104.7(14) . 6_565 ?
C3A C2A N2A 120.0 . . ?
C3A C2A C3A 30(2) . 6_565 ?
C2A C2A N2A 70.0 6_565 . ?
C2A C2A C3A 87.2 6_565 . ?
C2A C2A C3A 58(2) 6_565 6_565 ?
N3 N3 C7 60(4) 6_565 . ?
N3 N3 C8 91(4) 6_565 . ?
N3 N3 C9 135(6) 6_565 7_665 ?
C7 N3 C8 113(8) . . ?
C7 N3 C9 142(7) . 7_665 ?
C8 N3 C9 102(5) . 7_665 ?
C7A N3A C8A 114(3) . . ?
N1 C1 Pt1 179.8(15) . . ?
C4 C7 C4 11(8) 6_565 . ?
N3 C7 C4 122(7) . 6_565 ?
N3 C7 C4 122(7) 6_565 . ?
N3 C7 C4 115(7) . . ?
N3 C7 C4 115(6) 6_565 6_565 ?
N3 C7 N3 59(9) . 6_565 ?
C4A C7A C4A 10(3) 6_565 . ?
N3A C7A C4A 116(4) . . ?
N3A C7A C4A 116(4) . 6_565 ?
N3 C8 C9A 124(6) . . ?
C8 C8 N3 89(4) 6_565 . ?
C8 C8 C9 154(2) 6_565 . ?
C8 C8 C13 37.7(18) 6_565 . ?
C8 C8 C9A 82(2) 6_565 . ?
C9 C8 N3 114(5) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C9A 93(3) . . ?
C13 C8 N3 158(9) 6_565 . ?
C13 C8 N3 125(5) . . ?
C13 C8 C8 73(7) 6_565 6_565 ?
C13 C8 C9 86(6) 6_565 . ?
C13 C8 C13 35(6) 6_565 . ?
C13 C8 C9A 57(3) . . ?
C13 C8 C9A 44(2) 6_565 . ?
C8 C9 N3 132(5) . 7_665 ?
C8 C9 C13 33.7(7) . 6_565 ?
C10 C9 N3 96(4) . 7_665 ?
C10 C9 C8 120.0 . . ?
C10 C9 C13 86.7(6) . 6_565 ?
C13 C9 N3 152(6) 6_565 7_665 ?
C9 C10 C3 130(9) . 7_665 ?
C9 C10 C12 91.8(5) . 6_565 ?
C11 C10 C3 104(10) . 7_665 ?
C11 C10 C9 120.0 . . ?
C11 C10 C12 28.4(4) . 6_565 ?
C12 C10 C3 130(10) 6_565 7_665 ?
C10 C11 C11 142.3 . 6_565 ?
C10 C11 C12 120.0 . . ?
C10 C11 C13 71(3) . 6_565 ?
C10 C11 C10A 100(3) . . ?
C11 C11 C13 74(3) 6_565 6_565 ?
C11 C11 C10A 79(3) 6_565 . ?
C12 C11 C10 107(4) 6_565 . ?
C12 C11 C11 25.7 . 6_565 ?
C12 C11 C11 40(4) 6_565 6_565 ?
C12 C11 C12 14(4) 6_565 . ?
C12 C11 C13 49(3) . 6_565 ?
C12 C11 C13 36(3) 6_565 6_565 ?
C12 C11 C10A 65(3) . . ?
C12 C11 C10A 59(2) 6_565 . ?
C10A C11 C13 68(3) . 6_565 ?
C10 C12 C9A 114(3) 6_565 . ?
C11 C12 C10 45(5) 6_565 6_565 ?
C11 C12 C10 152.2(3) . 6_565 ?
C11 C12 C11 114(5) 6_565 . ?
C11 C12 C13 120.0 . . ?
C11 C12 C13 121(5) 6_565 . ?
C11 C12 C13 88(3) . 6_565 ?
C11 C12 C13 151(6) 6_565 6_565 ?
C11 C12 C10A 73(3) . . ?
C11 C12 C10A 122(3) 6_565 . ?
C11 C12 C9A 144(5) 6_565 . ?
C11 C12 C9A 93(3) . . ?
C12 C12 C10 164.2(9) 6_565 6_565 ?
C12 C12 C11 140(5) 6_565 6_565 ?
C12 C12 C11 25.7 6_565 . ?
C12 C12 C13 64(3) 6_565 6_565 ?
C12 C12 C13 96.3 6_565 . ?
C12 C12 C10A 63(3) 6_565 . ?
C12 C12 C9A 70(3) 6_565 . ?
C13 C12 C10 76.0(4) . 6_565 ?
C13 C12 C10 108(3) 6_565 6_565 ?
C13 C12 C13 33(3) . 6_565 ?
C13 C12 C10A 81(4) 6_565 . ?
C13 C12 C10A 96(3) . . ?
C13 C12 C9A 54(3) . . ?
C13 C12 C9A 44(2) 6_565 . ?
C10A C12 C10 131(3) . 6_565 ?
C10A C12 C9A 42.1(16) . . ?
C8 C13 C8 70(8) 6_565 . ?
C8 C13 C9 127.5(11) . 6_565 ?
C8 C13 C9 60(7) 6_565 6_565 ?
C8 C13 C11 140(3) . 6_565 ?
C8 C13 C11 140(8) 6_565 6_565 ?
C8 C13 C12 163(6) 6_565 6_565 ?
C8 C13 C12 162(6) 6_565 . ?
C8 C13 C12 100(4) . 6_565 ?
C8 C13 C9A 116(6) 6_565 . ?
C8 C13 C9A 77(3) . . ?
C9 C13 C11 82(4) 6_565 6_565 ?
C9 C13 C9A 138(3) 6_565 . ?
C12 C13 C8 120.0 . . ?
C12 C13 C9 124(4) 6_565 6_565 ?
C12 C13 C9 105.4(6) . 6_565 ?
C12 C13 C11 43.0(11) 6_565 6_565 ?
C12 C13 C11 23(3) . 6_565 ?
C12 C13 C12 20(4) . 6_565 ?
C12 C13 C9A 82(3) . . ?
C12 C13 C9A 72(4) 6_565 . ?
C13 C13 C8 37.7 6_565 . ?
C13 C13 C8 107(8) 6_565 6_565 ?
C13 C13 C9 161.2(13) 6_565 6_565 ?
C13 C13 C11 106(4) 6_565 6_565 ?
C13 C13 C12 83.7 6_565 . ?
C13 C13 C12 64(4) 6_565 6_565 ?
C13 C13 C9A 59(3) 6_565 . ?
C9A C13 C11 99(4) . 6_565 ?
C11A C12A C11A 32(2) . 6_565 ?
C11A C12A C13A 120.0 . . ?
C13A C12A C11A 115.5(12) 6_565 . ?
C13A C12A C11A 115.5(7) . 6_565 ?
C13A C12A C11A 120.0(8) 6_565 6_565 ?
C13A C12A C13A 14(3) 6_565 . ?
C12A C11A C10A 120.0 . . ?
C11A C11A C12A 73.9 6_565 . ?
C11A C11A C10A 98.7 6_565 . ?
C12 C10A C11 42.1(15) . . ?
C11A C10A C11 146.7(19) . . ?
C11A C10A C12 141(2) . . ?
C9A C10A C11 93.2(19) . . ?
C9A C10A C12 73(2) . . ?
C9A C10A C11A 120.0 . . ?
C8 C9A C12 77(2) . . ?
C13 C9A C8 46.0(19) . . ?
C13 C9A C12 43.9(18) . . ?
C10A C9A C8 130(2) . . ?
C10A C9A C12 65(2) . . ?
C10A C9A C13 109(3) . . ?
C8A C9A C8 110(2) . . ?
C8A C9A C12 143(2) . . ?
C8A C9A C13 114(3) . . ?
C8A C9A C10A 120.0 . . ?
C13A C8A N3A 126(2) 6_565 . ?
C13A C8A N3A 126(2) . . ?
C13A C8A C13A 14(3) 6_565 . ?
C8A C13A C12A 120.3 . . ?
C13A C13A C12A 82.9 6_565 . ?
C13A C13A C8A 82.4 6_565 . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_xH2O_145K
_database_code_depnum_ccdc_archive 'CCDC 1549543'
loop_
_audit_author_name
_audit_author_address
'Chun-Feng Wang'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 Fe2 N16 Pt2'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pt2'
_chemical_formula_weight         1438.92
_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'
N N 0.0311 0.0180 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.079(4)
_cell_length_b                   7.1349(8)
_cell_length_c                   7.1793(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.042(9)
_cell_angle_gamma                90
_cell_volume                     1437.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3434
_cell_measurement_temperature    145.00(10)
_cell_measurement_theta_max      65.4790
_cell_measurement_theta_min      6.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6181
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.332
_diffrn_reflns_theta_max         66.332
_diffrn_reflns_theta_min         6.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      145.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297   37.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297  -57.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega -129.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297  178.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00  153.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859  -15.0000 -150.0000 144

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  167.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859  125.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   98.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859  -45.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   64.00  167.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859   45.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
  8 omega    8.00  109.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859  -94.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega -116.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297  -37.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega -119.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297  -77.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 11 omega   17.00   98.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859  -45.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00  166.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859   61.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00  166.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859   61.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
 14 omega   61.00  170.00   1.0000    3.2500
omega____ theta____ kappa____ phi______ frames
    -       91.7859   30.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1297  -57.0000   90.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0546279000
_diffrn_orient_matrix_UB_12      0.0107676000
_diffrn_orient_matrix_UB_13      -0.0107489000
_diffrn_orient_matrix_UB_21      -0.0045076000
_diffrn_orient_matrix_UB_22      -0.0174931000
_diffrn_orient_matrix_UB_23      -0.2140340000
_diffrn_orient_matrix_UB_31      -0.0030601000
_diffrn_orient_matrix_UB_32      0.2147285000
_diffrn_orient_matrix_UB_33      -0.0169056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1242
_reflns_number_total             1340
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²+18.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4A-C7A
 1.5 with sigma of 0.01
 C7B-C4A
 1.5 with sigma of 0.01
 C7B-N3B
 1.4 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Fe1 \\sim N1 \\sim C1: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N2A) = Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) = Uanis(C2A) =
Uanis(C7B) = Uanis(C7) = Uanis(N2) = Uanis(C2) = Uanis(C3) = Uanis(C4) =
Uanis(C5) = Uanis(C6) = Uanis(C7A) = Uanis(C2B) = Uanis(C8A) = Uanis(C9A) =
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(N3A) = Uanis(N3B)
= Uanis(N3) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13) = Uanis(C8B) = Uanis(C13B) = Uanis(C12B) = Uanis(C11B) = Uanis(C10B)
= Uanis(C9B) = Uanis(C3B)
3. Others
 Fixed Sof: N2(0.16667) C2(0.16667) C3(0.16667) C4(0.1666) C5(0.16667)
 C6(0.16667) N2A(0.33335) C6A(0.16667) C5A(0.16667) C4A(0.33333) C3A(0.16667)
 C2A(0.16667) N3(0.16667) N3A(0.16665) N3B(0.1667) C2B(0.33333) C3B(0.33333)
 C7(0.16667) C7A(0.16667) C7B(0.1667) C8(0.16667) C9(0.16667) C10(0.16667)
 C11(0.16667) C12(0.16667) C13(0.16667) C8A(0.16665) C9A(0.1666) C10A(0.1666)
 C11A(0.1666) C12A(0.1666) C13A(0.1666) C8B(0.1667) C13B(0.1667) C12B(0.1667)
 C11B(0.1667) C10B(0.1667) C9B(0.1667)
4.a Fitted hexagon refined as free rotating group:
 N2(C2,C3,C4,C5,C6), N2A(C6A,C5A,C4A,C3A,C2A), C8(C9,C10,C11,C12,C13), C8A(C9A,
 C10A,C11A,C12A,C13A), C8B(C13B,C12B,C11B,C10B,C9B)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.5000 0.5000 0.0000 0.0364(4) Uani 1 4 d S T P . .
Fe1 Fe 0.5000 1.0000 0.5000 0.0164(6) Uani 1 4 d S TU P . .
N1 N 0.4975(2) 0.8085(11) 0.3094(9) 0.0194(7) Uani 1 1 d . U . . .
N2 N 0.4312(6) 1.0000 0.577(4) 0.0378(17) Uani 0.3333 2 d S T P A 1
C2 C 0.4206(8) 0.957(5) 0.760(4) 0.0378(17) Uani 0.1667 1 d G . . A 1
C3 C 0.3735(9) 0.937(6) 0.809(3) 0.0378(17) Uani 0.1667 1 d G . . A 1
C4 C 0.3368(6) 0.960(7) 0.676(4) 0.0378(17) Uani 0.1666 1 d G . . A 1
C5 C 0.3474(7) 0.992(9) 0.493(4) 0.0378(17) Uani 0.3333 2 d G . . A 1
C6 C 0.3945(8) 1.023(6) 0.444(3) 0.0378(17) Uani 0.1667 1 d G . . A 1
N2A N 0.4272(4) 1.0000 0.481(2) 0.0378(17) Uani 0.6667 2 d S T P A 2
C6A C 0.4033(6) 1.046(4) 0.314(2) 0.0378(17) Uani 0.1667 1 d G . . A 2
C5A C 0.3539(6) 1.058(5) 0.306(2) 0.0378(17) Uani 0.1667 1 d G . . A 2
C4A C 0.3283(4) 1.025(5) 0.465(3) 0.0378(17) Uani 0.3333 1 d DG . . . .
C3A C 0.3521(5) 0.979(6) 0.631(3) 0.0378(17) Uani 0.1667 1 d G . . A 2
C2A C 0.4016(5) 0.966(5) 0.639(2) 0.0378(17) Uani 0.1667 1 d G . . A 2
N3 N 0.2755(15) 1.101(8) 0.882(7) 0.0378(17) Uani 0.1667 1 d . . . A 1
N3A N 0.2513(11) 1.0000 0.595(5) 0.0378(17) Uani 0.3333 2 d S T P A 2
N3B N 0.2535(15) 1.080(6) 0.410(7) 0.0378(17) Uani 0.1667 1 d D . . A -1
C1 C 0.4988(3) 0.6971(13) 0.1951(11) 0.0206(9) Uani 1 1 d . U . . .
C2B C 0.4044(9) 1.176(5) 0.485(4) 0.0378(17) Uani 0.3333 1 d . . . A -1
C3B C 0.3571(9) 1.164(5) 0.482(4) 0.0378(17) Uani 0.3333 1 d . . . A -1
C7 C 0.2867(14) 1.0000 0.722(6) 0.0378(17) Uani 0.3333 2 d S T P A 1
C7A C 0.2752(5) 1.0000 0.448(7) 0.0378(17) Uani 0.3333 2 d DS T P A 2
C7B C 0.2807(9) 0.933(6) 0.487(9) 0.0378(17) Uani 0.1667 1 d D . . A -1
C8 C 0.2242(8) 1.109(5) 0.910(6) 0.0378(17) Uani 0.1667 1 d . . . A 1
C9 C 0.2043(10) 1.278(4) 0.965(6) 0.0378(17) Uani 0.1667 1 d G . . A 1
C10 C 0.1557(11) 1.288(4) 0.996(6) 0.0378(17) Uani 0.1667 1 d G . . A 1
C11 C 0.1272(8) 1.130(5) 0.972(6) 0.0378(17) Uani 0.1667 1 d G . . A 1
C12 C 0.1471(10) 0.962(4) 0.917(6) 0.0378(17) Uani 0.1667 1 d G . . A 1
C13 C 0.1956(11) 0.951(4) 0.886(6) 0.0378(17) Uani 0.1667 1 d G . . A 1
C8A C 0.1999(7) 1.0000 0.585(4) 0.0378(17) Uani 0.3333 2 d S T P A 2
C9A C 0.1779(9) 1.058(4) 0.745(4) 0.0378(17) Uani 0.1666 1 d G . . A 2
C10A C 0.1285(9) 1.073(6) 0.747(4) 0.0378(17) Uani 0.1666 1 d G . . A 2
C11A C 0.1012(7) 1.030(6) 0.587(4) 0.0378(17) Uani 0.1666 1 d G . . A 2
C12A C 0.1231(9) 0.973(6) 0.426(4) 0.0378(17) Uani 0.1666 1 d G . . A 2
C13A C 0.1725(9) 0.958(4) 0.425(4) 0.0378(17) Uani 0.1666 1 d G . . A 2
C8B C 0.2007(7) 1.047(7) 0.416(4) 0.0378(17) Uani 0.1667 1 d . . . A -1
C13B C 0.1728(10) 1.079(6) 0.255(4) 0.0378(17) Uani 0.1667 1 d G . . A -1
C12B C 0.1236(9) 1.060(7) 0.259(4) 0.0378(17) Uani 0.1667 1 d G . . A -1
C11B C 0.1023(7) 1.008(9) 0.423(4) 0.0378(17) Uani 0.1667 1 d G . . A -1
C10B C 0.1302(9) 0.976(9) 0.583(3) 0.0378(17) Uani 0.1667 1 d G . . A -1
C9B C 0.1794(8) 0.996(9) 0.580(4) 0.0378(17) Uani 0.1667 1 d G . . A -1


_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 1.986(9) . ?
Pt1 C1 1.986(9) 5_665 ?
Pt1 C1 1.986(9) 6_565 ?
Pt1 C1 1.986(9) 2_655 ?
Fe1 N1 1.933(7) . ?
Fe1 N1 1.933(7) 5_676 ?
Fe1 N1 1.933(7) 2_656 ?
Fe1 N1 1.933(7) 6_575 ?
Fe1 N2 2.029(17) 5_676 ?
Fe1 N2 2.029(17) . ?
Fe1 N2A 2.045(11) . ?
Fe1 N2A 2.045(11) 5_676 ?
N1 C1 1.144(14) . ?
N2 C2 1.390(15) 6_575 ?
N2 C2 1.3900 . ?
N2 C6 1.3900 . ?
N2 C6 1.390(11) 6_575 ?
N2 C2B 1.59(3) . ?
C2 C2 0.61(7) 6_575 ?
C2 C3 1.3900 . ?
C2 C3 1.58(4) 6_575 ?
C3 C2 1.58(3) 6_575 ?
C3 C3 0.90(8) 6_575 ?
C3 C4 1.3900 . ?
C3 C4 1.56(5) 6_575 ?
C3 C10 1.96(11) 4_547 ?
C4 C3 1.56(4) 6_575 ?
C4 C4 0.57(10) 6_575 ?
C4 C5 1.3736 . ?
C4 C5 1.40(3) 6_575 ?
C4 C4A 1.59(4) . ?
C4 C4A 1.53(4) 6_575 ?
C4 C7 1.49(4) . ?
C5 C4 1.40(2) 6_575 ?
C5 C5 0.11(12) 6_575 ?
C5 C6 1.3992 . ?
C5 C6 1.386(7) 6_575 ?
C5 C4A 0.58(2) 6_575 ?
C5 C4A 0.61(3) . ?
C5 C2B 2.07(5) . ?
C5 C3B 1.26(7) . ?
C5 C7B 1.92(3) . ?
C6 C5 1.386(10) 6_575 ?
C6 C6 0.33(9) 6_575 ?
C6 C4A 1.87(2) . ?
C6 C4A 1.90(3) 6_575 ?
C6 C2B 1.16(6) . ?
C6 C3B 1.49(5) . ?
N2A C6A 1.3900 . ?
N2A C6A 1.390(14) 6_575 ?
N2A C2A 1.3900 . ?
N2A C2A 1.390(11) 6_575 ?
N2A C2B 1.41(3) . ?
C6A C6A 0.66(6) 6_575 ?
C6A C5A 1.57(3) 6_575 ?
C6A C5A 1.3900 . ?
C5A C6A 1.57(3) 6_575 ?
C5A C5A 0.83(7) 6_575 ?
C5A C4A 1.49(3) 6_575 ?
C5A C4A 1.3900 . ?
C4A C4 1.53(4) 6_575 ?
C4A C5 0.58(3) 6_575 ?
C4A C5A 1.49(3) 6_575 ?
C4A C4A 0.36(6) 6_575 ?
C4A C3A 1.3510(18) 6_575 ?
C4A C3A 1.3900 . ?
C4A C3B 1.28(4) . ?
C4A C7A 1.502(10) . ?
C4A C7B 1.501(10) . ?
C3A C4A 1.3510(14) 6_575 ?
C3A C3A 0.30(8) 6_575 ?
C3A C2A 1.441(18) 6_575 ?
C3A C2A 1.3900 . ?
C2A C3A 1.44(2) 6_575 ?
C2A C2A 0.48(7) 6_575 ?
N3 N3 1.44(12) 6_575 ?
N3 C7 1.40(6) . ?
N3 C8 1.46(5) . ?
N3 C9 1.50(8) 7_577 ?
N3A C7A 1.27(6) . ?
N3A C8A 1.45(4) . ?
N3B C7B 1.397(10) . ?
N3B C8B 1.50(5) . ?
C2B C3B 1.33(4) . ?
C7 C4 1.49(4) 6_575 ?
C7 N3 1.40(6) 6_575 ?
C7 C7B 1.76(8) . ?
C7A C4A 1.502(11) 6_575 ?
C8 C8 1.56(7) 6_575 ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C13 0.92(3) 6_575 ?
C9 N3 1.50(6) 7_577 ?
C9 C10 1.3900 . ?
C9 C13 1.74(5) 6_575 ?
C10 C3 1.96(14) 4_557 ?
C10 C11 1.3900 . ?
C10 C12 1.89(6) 6_575 ?
C11 C11 1.86(7) 6_575 ?
C11 C12 0.96(4) 6_575 ?
C11 C12 1.3900 . ?
C12 C10 1.89(6) 6_575 ?
C12 C11 0.96(5) 6_575 ?
C12 C12 0.54(6) 6_575 ?
C12 C13 1.52(2) 6_575 ?
C12 C13 1.3900 . ?
C13 C8 0.92(3) 6_575 ?
C13 C9 1.74(6) 6_575 ?
C13 C12 1.52(2) 6_575 ?
C13 C13 0.70(6) 6_575 ?
C8A C9A 1.3900 . ?
C8A C9A 1.390(18) 6_575 ?
C8A C13A 1.3900 . ?
C8A C13A 1.390(14) 6_575 ?
C9A C9A 0.82(6) 6_575 ?
C9A C10A 1.67(5) 6_575 ?
C9A C10A 1.3900 . ?
C10A C9A 1.67(3) 6_575 ?
C10A C10A 1.04(8) 6_575 ?
C10A C11A 1.3900 . ?
C10A C11A 1.54(4) 6_575 ?
C11A C10A 1.54(4) 6_575 ?
C11A C11A 0.43(9) 6_575 ?
C11A C12A 1.3279(16) 6_575 ?
C11A C12A 1.3900 . ?
C12A C11A 1.3280(15) 6_575 ?
C12A C12A 0.39(9) 6_575 ?
C12A C13A 1.3900 . ?
C12A C13A 1.47(2) 6_575 ?
C13A C12A 1.47(3) 6_575 ?
C13A C13A 0.61(6) 6_575 ?
C8B C13B 1.3900 . ?
C8B C9B 1.3900 . ?
C13B C12B 1.3900 . ?
C12B C11B 1.3900 . ?
C11B C10B 1.3900 . ?
C10B C9B 1.3900 . ?

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 . 5_665 ?
C1 Pt1 C1 89.8(5) 5_665 6_565 ?
C1 Pt1 C1 90.2(5) . 6_565 ?
C1 Pt1 C1 90.2(5) 5_665 2_655 ?
C1 Pt1 C1 89.8(5) . 2_655 ?
C1 Pt1 C1 180.0(4) 6_565 2_655 ?
N1 Fe1 N1 180.0 . 5_676 ?
N1 Fe1 N1 90.0(4) . 2_656 ?
N1 Fe1 N1 90.0(4) 5_676 6_575 ?
N1 Fe1 N1 180.0 6_575 2_656 ?
N1 Fe1 N1 90.0(4) 5_676 2_656 ?
N1 Fe1 N1 90.0(4) . 6_575 ?
N1 Fe1 N2 79.5(6) . 5_676 ?
N1 Fe1 N2 100.5(6) 2_656 5_676 ?
N1 Fe1 N2 79.5(6) 6_575 5_676 ?
N1 Fe1 N2 79.5(6) 2_656 . ?
N1 Fe1 N2 100.5(6) . . ?
N1 Fe1 N2 100.5(6) 5_676 5_676 ?
N1 Fe1 N2 100.5(6) 6_575 . ?
N1 Fe1 N2 79.5(6) 5_676 . ?
N1 Fe1 N2A 93.3(4) . 5_676 ?
N1 Fe1 N2A 93.3(4) 6_575 5_676 ?
N1 Fe1 N2A 86.7(4) 2_656 5_676 ?
N1 Fe1 N2A 93.3(4) 5_676 . ?
N1 Fe1 N2A 86.7(4) . . ?
N1 Fe1 N2A 93.3(4) 2_656 . ?
N1 Fe1 N2A 86.7(4) 5_676 5_676 ?
N1 Fe1 N2A 86.7(4) 6_575 . ?
N2 Fe1 N2 180.0 5_676 . ?
N2A Fe1 N2A 180.0 5_676 . ?
C1 N1 Fe1 176.0(7) . . ?
C2 N2 Fe1 119.6(15) 6_575 . ?
C2 N2 Fe1 119.6(14) . . ?
C2 N2 C2 26(3) . 6_575 ?
C2 N2 C6 120.0 . . ?
C2 N2 C6 116.6(7) 6_575 . ?
C2 N2 C2B 116.9(17) . . ?
C2 N2 C2B 96.1(16) 6_575 . ?
C6 N2 Fe1 120.1(14) 6_575 . ?
C6 N2 Fe1 120.1(14) . . ?
C6 N2 C2 120.0(7) 6_575 6_575 ?
C6 N2 C2 116.6(11) 6_575 . ?
C6 N2 C6 14(4) 6_575 . ?
C6 N2 C2B 45(2) . . ?
C6 N2 C2B 59(2) 6_575 . ?
C2B N2 Fe1 109.1(13) . . ?
N2 C2 C3 108.4(12) . 6_575 ?
C2 C2 N2 77.2 6_575 . ?
C2 C2 C3 61(3) 6_575 6_575 ?
C2 C2 C3 95.8 6_575 . ?
C3 C2 N2 120.0 . . ?
C3 C2 C3 34(3) . 6_575 ?
C2 C3 C2 23(2) . 6_575 ?
C2 C3 C4 114.1(12) . 6_575 ?
C2 C3 C4 120.0 . . ?
C2 C3 C10 143(3) 6_575 4_547 ?
C2 C3 C10 132(3) . 4_547 ?
C3 C3 C2 61(2) 6_575 6_575 ?
C3 C3 C2 84.2 6_575 . ?
C3 C3 C4 83.2 6_575 . ?
C3 C3 C4 62(3) 6_575 6_575 ?
C3 C3 C10 123(4) 6_575 4_547 ?
C4 C3 C2 100(2) 6_575 6_575 ?
C4 C3 C2 113.2(8) . 6_575 ?
C4 C3 C4 21(3) . 6_575 ?
C4 C3 C10 104(3) . 4_547 ?
C4 C3 C10 114(3) 6_575 4_547 ?
C3 C4 C3 35(3) . 6_575 ?
C3 C4 C4A 121(3) 6_575 . ?
C3 C4 C4A 141.0(10) . 6_575 ?
C3 C4 C4A 140.6(10) . . ?
C3 C4 C7 124(3) . . ?
C4 C4 C3 96.8 6_575 . ?
C4 C4 C3 62(3) 6_575 6_575 ?
C4 C4 C5 76(5) 6_575 6_575 ?
C4 C4 C5 80.5 6_575 . ?
C4 C4 C4A 73(3) 6_575 . ?
C4 C4 C4A 86(3) 6_575 6_575 ?
C4 C4 C7 79(3) 6_575 . ?
C5 C4 C3 110.3(11) . 6_575 ?
C5 C4 C3 119.9 6_575 . ?
C5 C4 C3 119.8 . . ?
C5 C4 C3 108(3) 6_575 6_575 ?
C5 C4 C5 4(5) 6_575 . ?
C5 C4 C4A 21.1(11) 6_575 . ?
C5 C4 C4A 23.7(13) 6_575 6_575 ?
C5 C4 C4A 22.3(12) . . ?
C5 C4 C4A 22.3(11) . 6_575 ?
C5 C4 C7 115(2) . . ?
C5 C4 C7 114(3) 6_575 . ?
C4A C4 C3 131(2) 6_575 6_575 ?
C4A C4 C4A 13(2) 6_575 . ?
C7 C4 C3 112(3) . 6_575 ?
C7 C4 C4A 93(2) . . ?
C7 C4 C4A 95(2) . 6_575 ?
C4 C5 C4 24(4) 6_575 . ?
C4 C5 C6 118.2(8) . 6_575 ?
C4 C5 C6 115.8(12) 6_575 . ?
C4 C5 C6 119.8(10) 6_575 6_575 ?
C4 C5 C2B 94(3) 6_575 . ?
C4 C5 C2B 109.1(15) . . ?
C4 C5 C7B 75(2) . . ?
C4 C5 C7B 81(2) 6_575 . ?
C5 C5 C4 76(4) 6_575 6_575 ?
C5 C5 C4 99.54(6) 6_575 . ?
C5 C5 C6 80.95(9) 6_575 . ?
C5 C5 C6 95(4) 6_575 6_575 ?
C5 C5 C4A 102(8) 6_575 6_575 ?
C5 C5 C4A 68(8) 6_575 . ?
C5 C5 C2B 50.8(11) 6_575 . ?
C5 C5 C3B 13.1(18) 6_575 . ?
C5 C5 C7B 103(3) 6_575 . ?
C6 C5 C4 120.5 . . ?
C6 C5 C6 14(4) . 6_575 ?
C6 C5 C2B 45(3) 6_575 . ?
C6 C5 C2B 32.3(12) . . ?
C6 C5 C7B 156(5) 6_575 . ?
C6 C5 C7B 164(3) . . ?
C4A C5 C4 99(4) . . ?
C4A C5 C4 99(4) 6_575 6_575 ?
C4A C5 C4 90(5) . 6_575 ?
C4A C5 C4 94(4) 6_575 . ?
C4A C5 C6 141(6) 6_575 6_575 ?
C4A C5 C6 133(5) . . ?
C4A C5 C6 141(5) . 6_575 ?
C4A C5 C6 145(4) 6_575 . ?
C4A C5 C4A 34(6) . 6_575 ?
C4A C5 C2B 146(7) 6_575 . ?
C4A C5 C2B 115(7) . . ?
C4A C5 C3B 112(7) 6_575 . ?
C4A C5 C3B 78(7) . . ?
C4A C5 C7B 40(4) . . ?
C4A C5 C7B 19(4) 6_575 . ?
C3B C5 C4 83(5) . 6_575 ?
C3B C5 C4 106(3) . . ?
C3B C5 C6 67.8(17) . . ?
C3B C5 C6 81(4) . 6_575 ?
C3B C5 C2B 38.1(18) . . ?
C3B C5 C7B 115(3) . . ?
C7B C5 C2B 153(4) . . ?
N2 C6 C5 120.2(10) . 6_575 ?
N2 C6 C4A 128.7(13) . 6_575 ?
N2 C6 C4A 131.1(12) . . ?
N2 C6 C3B 118(3) . . ?
C5 C6 N2 119.2 . . ?
C5 C6 C5 5(5) . 6_575 ?
C5 C6 C4A 10.2(12) . 6_575 ?
C5 C6 C4A 11.7(18) 6_575 6_575 ?
C5 C6 C4A 11.4(19) 6_575 . ?
C5 C6 C4A 13.9(18) . . ?
C5 C6 C3B 47(3) 6_575 . ?
C5 C6 C3B 52(3) . . ?
C6 C6 N2 83.2 6_575 . ?
C6 C6 C5 80.9 6_575 . ?
C6 C6 C5 85(5) 6_575 6_575 ?
C6 C6 C4A 80(3) 6_575 6_575 ?
C6 C6 C4A 90(3) 6_575 . ?
C6 C6 C2B 160(2) 6_575 . ?
C6 C6 C3B 132(3) 6_575 . ?
C4A C6 C4A 10.8(19) . 6_575 ?
C2B C6 N2 77(2) . . ?
C2B C6 C5 107.6(19) . . ?
C2B C6 C5 103(5) . 6_575 ?
C2B C6 C4A 112(3) . 6_575 ?
C2B C6 C4A 102(3) . . ?
C2B C6 C3B 59(3) . . ?
C3B C6 C4A 43.0(17) . . ?
C3B C6 C4A 53.6(17) . 6_575 ?
C6A N2A Fe1 120.5(9) . . ?
C6A N2A Fe1 120.5(10) 6_575 . ?
C6A N2A C6A 27(2) . 6_575 ?
C6A N2A C2A 120.0 . . ?
C6A N2A C2A 120.0(6) 6_575 6_575 ?
C6A N2A C2A 114.8(9) . 6_575 ?
C2A N2A Fe1 119.3(10) 6_575 . ?
C2A N2A Fe1 119.3(9) . . ?
C2A N2A C6A 114.8(8) . 6_575 ?
C2A N2A C2A 20(3) . 6_575 ?
C2B N2A Fe1 116.9(12) . . ?
N2A C6A C5A 108.4(11) . 6_575 ?
N2A C6A C5A 120.0 . . ?
C6A C6A N2A 76.3 6_575 . ?
C6A C6A C5A 93.7 6_575 . ?
C6A C6A C5A 62(2) 6_575 6_575 ?
C5A C6A C5A 32(2) . 6_575 ?
C6A C5A C6A 24.6(19) . 6_575 ?
C6A C5A C4A 116.8(7) . 6_575 ?
C5A C5A C6A 86.3 6_575 . ?
C5A C5A C6A 62(2) 6_575 6_575 ?
C5A C5A C4A 80.1 6_575 . ?
C5A C5A C4A 67(2) 6_575 6_575 ?
C4A C5A C6A 120.0 . . ?
C4A C5A C6A 111.7(8) . 6_575 ?
C4A C5A C6A 103.4(19) 6_575 6_575 ?
C4A C5A C4A 14(2) . 6_575 ?
C4 C4A C4 21(4) 6_575 . ?
C5 C4A C4 64(3) 6_575 6_575 ?
C5 C4A C4 58(3) . . ?
C5 C4A C4 60(4) 6_575 . ?
C5 C4A C4 66(4) . 6_575 ?
C5 C4A C5 10(10) . 6_575 ?
C5 C4A C3B 64(6) 6_575 . ?
C5 C4A C3B 74(6) . . ?
C5 C4A C7B 133(7) 6_575 . ?
C5 C4A C7B 125(6) . . ?
C5A C4A C5A 33(3) . 6_575 ?
C5A C4A C7A 113(3) 6_575 . ?
C5A C4A C7A 120(2) . . ?
C4A C4A C4 94(3) 6_575 6_575 ?
C4A C4A C4 73(3) 6_575 . ?
C4A C4A C5 78(6) 6_575 6_575 ?
C4A C4A C5 68(6) 6_575 . ?
C4A C4A C5A 99.9 6_575 . ?
C4A C4A C5A 67(3) 6_575 6_575 ?
C4A C4A C3A 76.3 6_575 . ?
C4A C4A C3A 89(4) 6_575 6_575 ?
C4A C4A C3B 140.6(15) 6_575 . ?
C4A C4A C7A 83.2(19) 6_575 . ?
C4A C4A C7B 64(3) 6_575 . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C5A 118.4(7) 6_575 . ?
C3A C4A C5A 115.6(16) 6_575 6_575 ?
C3A C4A C5A 109.5(11) . 6_575 ?
C3A C4A C3A 12(4) 6_575 . ?
C3A C4A C7A 119(2) . . ?
C3A C4A C7A 122(2) 6_575 . ?
C3B C4A C4 93(2) . . ?
C3B C4A C4 77(2) . 6_575 ?
C3B C4A C7B 153(3) . . ?
C7B C4A C4 83(3) . . ?
C7B C4A C4 92(3) . 6_575 ?
C4A C3A C4A 15(3) 6_575 . ?
C4A C3A C2A 119.1(10) 6_575 6_575 ?
C4A C3A C2A 119.8(2) 6_575 . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C2A 113.8(10) . 6_575 ?
C3A C3A C4A 76.4 6_575 . ?
C3A C3A C4A 91(3) 6_575 6_575 ?
C3A C3A C2A 93.65(9) 6_575 . ?
C3A C3A C2A 74(2) 6_575 6_575 ?
C2A C3A C2A 19(3) . 6_575 ?
N2A C2A C3A 116.5(11) . 6_575 ?
C3A C2A N2A 120.0 . . ?
C3A C2A C3A 12(3) . 6_575 ?
C2A C2A N2A 80.1 6_575 . ?
C2A C2A C3A 86.33(5) 6_575 . ?
C2A C2A C3A 74(3) 6_575 6_575 ?
N3 N3 C8 92(3) 6_575 . ?
N3 N3 C9 125(4) 6_575 7_577 ?
C7 N3 N3 59(3) . 6_575 ?
C7 N3 C8 113(4) . . ?
C7 N3 C9 144(4) . 7_577 ?
C8 N3 C9 103(3) . 7_577 ?
C7A N3A C8A 121(3) . . ?
C7B N3B C8B 114(3) . . ?
N1 C1 Pt1 178.6(9) . . ?
N2 C2B C5 81.0(19) . . ?
C6 C2B N2 58.1(16) . . ?
C6 C2B C5 40.1(15) . . ?
C6 C2B C3B 73(3) . . ?
C3B C2B N2 114(3) . . ?
C3B C2B C5 36(2) . . ?
C5 C3B C6 61(3) . . ?
C5 C3B C4A 28.0(15) . . ?
C5 C3B C2B 106(3) . . ?
C4A C3B C6 85(3) . . ?
C4A C3B C2B 133(3) . . ?
C2B C3B C6 48(2) . . ?
C4 C7 C4 22(4) . 6_575 ?
C4 C7 C7B 78(2) . . ?
C4 C7 C7B 84(2) 6_575 . ?
N3 C7 C4 109(3) 6_575 . ?
N3 C7 C4 122(4) 6_575 6_575 ?
N3 C7 C4 122(4) . . ?
N3 C7 C4 109(3) . 6_575 ?
N3 C7 N3 62(5) . 6_575 ?
N3 C7 C7B 129(3) 6_575 . ?
N3 C7 C7B 156(3) . . ?
C4A C7A C4A 14(2) 6_575 . ?
N3A C7A C4A 119(4) . 6_575 ?
N3A C7A C4A 119(4) . . ?
C4A C7B C5 15(2) . . ?
C4A C7B C7 86(3) . . ?
N3B C7B C5 111(3) . . ?
N3B C7B C4A 96(3) . . ?
N3B C7B C7 102(4) . . ?
C7 C7B C5 82(2) . . ?
N3 C8 C8 88(3) . 6_575 ?
C9 C8 N3 119(3) . . ?
C9 C8 C8 149.9(11) . 6_575 ?
C9 C8 C13 120.0 . . ?
C13 C8 N3 121(3) . . ?
C13 C8 N3 144(5) 6_575 . ?
C13 C8 C8 35.9(10) . 6_575 ?
C13 C8 C8 62(4) 6_575 6_575 ?
C13 C8 C9 96(3) 6_575 . ?
C13 C8 C13 26(3) 6_575 . ?
N3 C9 C13 146(3) 7_577 6_575 ?
C8 C9 N3 124(3) . 7_577 ?
C8 C9 C13 31.7(2) . 6_575 ?
C10 C9 N3 101(3) . 7_577 ?
C10 C9 C8 120.0 . . ?
C10 C9 C13 88.74(16) . 6_575 ?
C9 C10 C3 126(4) . 4_557 ?
C9 C10 C11 120.0 . . ?
C9 C10 C12 90.91(13) . 6_575 ?
C11 C10 C3 106(3) . 4_557 ?
C11 C10 C12 29.35(6) . 6_575 ?
C12 C10 C3 132(3) 6_575 4_557 ?
C10 C11 C11 144.1 . 6_575 ?
C12 C11 C10 120.0 . . ?
C12 C11 C10 105(2) 6_575 . ?
C12 C11 C11 30.1 . 6_575 ?
C12 C11 C11 47(3) 6_575 6_575 ?
C12 C11 C12 17(3) 6_575 . ?
C11 C12 C10 141.5(4) . 6_575 ?
C11 C12 C10 45(3) 6_575 6_575 ?
C11 C12 C11 103(3) 6_575 . ?
C11 C12 C13 128(3) 6_575 . ?
C11 C12 C13 120.0 . . ?
C11 C12 C13 152(3) 6_575 6_575 ?
C11 C12 C13 93.5(19) . 6_575 ?
C12 C12 C10 161.2(6) 6_575 6_575 ?
C12 C12 C11 30.1 6_575 . ?
C12 C12 C11 133(3) 6_575 6_575 ?
C12 C12 C13 66(2) 6_575 6_575 ?
C12 C12 C13 93.16(5) 6_575 . ?
C13 C12 C10 83.12(11) . 6_575 ?
C13 C12 C10 108.9(18) 6_575 6_575 ?
C13 C12 C13 27(2) . 6_575 ?
C8 C13 C8 82(4) 6_575 . ?
C8 C13 C9 53(4) 6_575 6_575 ?
C8 C13 C9 130.3(5) . 6_575 ?
C8 C13 C12 160(2) 6_575 6_575 ?
C8 C13 C12 100(2) . 6_575 ?
C8 C13 C12 148(4) 6_575 . ?
C12 C13 C8 120.0 . . ?
C12 C13 C9 97.17(14) . 6_575 ?
C12 C13 C9 116.7(19) 6_575 6_575 ?
C12 C13 C12 21(2) . 6_575 ?
C13 C13 C8 35.9 6_575 . ?
C13 C13 C8 118(4) 6_575 6_575 ?
C13 C13 C9 159.6(7) 6_575 6_575 ?
C13 C13 C12 86.9 6_575 . ?
C13 C13 C12 66(2) 6_575 6_575 ?
C9A C8A N3A 115(2) 6_575 . ?
C9A C8A N3A 115(2) . . ?
C9A C8A C9A 34(2) . 6_575 ?
C9A C8A C13A 120.0 . . ?
C13A C8A N3A 124(2) 6_575 . ?
C13A C8A N3A 124(2) . . ?
C13A C8A C9A 111.8(9) . 6_575 ?
C13A C8A C9A 120.0(7) 6_575 6_575 ?
C13A C8A C9A 111.8(11) 6_575 . ?
C13A C8A C13A 25(3) 6_575 . ?
C8A C9A C10A 103.4(13) . 6_575 ?
C9A C9A C8A 72.8 6_575 . ?
C9A C9A C10A 56(2) 6_575 6_575 ?
C9A C9A C10A 94.5 6_575 . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C10A 38(2) . 6_575 ?
C9A C10A C9A 29.4(17) . 6_575 ?
C9A C10A C11A 115.4(10) . 6_575 ?
C9A C10A C11A 120.0 . . ?
C10A C10A C9A 56.1(17) 6_575 6_575 ?
C10A C10A C9A 85.5 6_575 . ?
C10A C10A C11A 62(3) 6_575 6_575 ?
C10A C10A C11A 77.4 6_575 . ?
C11A C10A C9A 108.0(8) . 6_575 ?
C11A C10A C9A 97(3) 6_575 6_575 ?
C11A C10A C11A 16(3) . 6_575 ?
C10A C11A C10A 41(3) . 6_575 ?
C10A C11A C12A 120.0 . . ?
C11A C11A C10A 102.6 6_575 . ?
C11A C11A C10A 62(3) 6_575 6_575 ?
C11A C11A C12A 89(4) 6_575 6_575 ?
C11A C11A C12A 72.8 6_575 . ?
C12A C11A C10A 117.3(9) 6_575 . ?
C12A C11A C10A 114(2) 6_575 6_575 ?
C12A C11A C10A 104.6(13) . 6_575 ?
C12A C11A C12A 16(4) 6_575 . ?
C11A C12A C11A 18(4) 6_575 . ?
C11A C12A C13A 119.9(4) 6_575 . ?
C11A C12A C13A 110.5(11) . 6_575 ?
C11A C12A C13A 118.5(17) 6_575 6_575 ?
C12A C12A C11A 91(4) 6_575 6_575 ?
C12A C12A C11A 72.8 6_575 . ?
C12A C12A C13A 70(2) 6_575 6_575 ?
C12A C12A C13A 94.5 6_575 . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C13A 24(2) . 6_575 ?
C8A C13A C12A 114.5(14) . 6_575 ?
C12A C13A C8A 120.0 . . ?
C12A C13A C12A 15(3) . 6_575 ?
C13A C13A C8A 77.4 6_575 . ?
C13A C13A C12A 70(3) 6_575 6_575 ?
C13A C13A C12A 85.6 6_575 . ?
C13B C8B N3B 119(3) . . ?
C13B C8B C9B 120.0 . . ?
C9B C8B N3B 121(3) . . ?
C12B C13B C8B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_xH2O_180K
_database_code_depnum_ccdc_archive 'CCDC 1549544'
loop_
_audit_author_name
_audit_author_address
'Chun-Feng Wang'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_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         'C84 Fe3 N24 Pt3'
_chemical_formula_sum            'C84 H60 Fe3 N24 Pt3'
_chemical_formula_weight         2158.38
_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'
N N 0.0311 0.0180 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
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'
'-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                   29.4282(10)
_cell_length_b                   7.33825(19)
_cell_length_c                   21.9432(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.049(4)
_cell_angle_gamma                90
_cell_volume                     4554.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13883
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      65.6760
_cell_measurement_theta_min      4.4310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37408
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.885
_diffrn_reflns_theta_max         65.885
_diffrn_reflns_theta_min         4.193
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   57.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -57.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3797 -125.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -94.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -94.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -94.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   94.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   15.0000  -60.0000 144

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega  -49.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega -117.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -37.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 19 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 20 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   61.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 22 omega   58.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   58.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   77.0000  150.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0541628000
_diffrn_orient_matrix_UB_12      0.0098751000
_diffrn_orient_matrix_UB_13      -0.0132519000
_diffrn_orient_matrix_UB_21      0.0050453000
_diffrn_orient_matrix_UB_22      -0.0178346000
_diffrn_orient_matrix_UB_23      0.0715355000
_diffrn_orient_matrix_UB_31      0.0030223000
_diffrn_orient_matrix_UB_32      0.2088289000
_diffrn_orient_matrix_UB_33      0.0068333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3802
_reflns_number_total             4269
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.639
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.037
_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)+(0.1070P)²+106.6950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N6 \\sim N7 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim
C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N4 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim N5 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: C4(0.5) C6(0.5) C8(0.5) N5(0.5) N7(0.5) C10(0.5) C11(0.5) C12(0.5)
 C13(0.5) C14(0.25) C15(0.25) C24(0.5) C25(0.5) C29(0.5) C30(0.5) C33(0.5)
 C34(0.5)
3.a Fitted hexagon refined as free rotating group:
 N4(C4,C5,C6,C7,C8), C10(C11,C12,C13,C14,C15)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.0000 0.0000 0.0000 0.0145(2) Uani 1 4 d S T P . .
Pt2 Pt -0.01127(2) 1.0000 0.33860(2) 0.0162(2) Uani 1 2 d S T P . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0146(5) Uani 1 4 d S T P . .
Fe2 Fe 0.00225(7) 0.5000 0.17247(8) 0.0164(4) Uani 1 2 d S T P . .
N1 N 0.0030(3) 0.2943(11) 0.1039(4) 0.0291(18) Uani 1 1 d . . . . .
N2 N -0.0021(3) 0.7018(11) 0.2407(4) 0.0298(18) Uani 1 1 d . . . . .
N3 N -0.0130(2) 0.6888(10) 0.4364(3) 0.0187(14) Uani 1 1 d . . . . .
N4 N -0.0675(2) 0.5000 0.5035(4) 0.0452(14) Uani 1 2 d S TU P . .
C4 C -0.0782(3) 0.5402(15) 0.5599(3) 0.0462(14) Uani 0.5 1 d G U . . .
C5 C -0.1250(3) 0.5596(13) 0.5605(3) 0.0476(14) Uani 1 1 d G U . . .
C6 C -0.1612(2) 0.539(2) 0.5048(4) 0.0471(13) Uani 0.5 1 d G U . . .
C7 C -0.1505(3) 0.500(3) 0.4484(4) 0.0461(14) Uani 1 2 d GS TU P . .
C8 C -0.1036(3) 0.479(2) 0.4478(4) 0.0455(14) Uani 0.5 1 d G U . . .
N5 N -0.2253(6) 0.603(3) 0.5507(8) 0.0477(14) Uani 0.5 1 d . U . . .
N6 N -0.0764(5) 0.5000 0.1382(8) 0.0627(17) Uani 1 2 d S TU P . .
N7 N -0.2526(7) 0.571(3) 0.0535(10) 0.0644(15) Uani 0.5 1 d . U . . .
N8 N 0.0813(4) 0.5000 0.2057(5) 0.027(2) Uani 1 2 d S T P . .
N9 N 0.2547(4) 0.5000 0.2228(6) 0.035(3) Uani 1 2 d S T P . .
C1 C 0.0021(3) 0.1893(14) 0.0655(4) 0.0245(19) Uani 1 1 d . . . . .
C2 C -0.0057(3) 0.8086(13) 0.2765(4) 0.0223(18) Uani 1 1 d . . . . .
C3 C -0.0143(3) 0.8050(13) 0.4006(4) 0.0241(19) Uani 1 1 d . . . . .
C9 C -0.2134(6) 0.5000 0.5019(8) 0.0476(14) Uani 1 2 d S TU P . .
C10 C -0.2749(4) 0.610(2) 0.5430(8) 0.0478(14) Uani 0.5 1 d . U . . .
C11 C -0.2952(5) 0.774(2) 0.5531(7) 0.0481(15) Uani 0.5 1 d G U . . .
C12 C -0.3438(5) 0.7846(19) 0.5444(7) 0.0483(16) Uani 0.5 1 d G U . . .
C13 C -0.3719(4) 0.631(2) 0.5257(8) 0.0482(16) Uani 0.5 1 d G U . . .
C14 C -0.3516(6) 0.467(2) 0.5156(10) 0.0478(16) Uani 0.25 1 d G U . . .
C15 C -0.3030(7) 0.4564(19) 0.5243(10) 0.0476(15) Uani 0.25 1 d G U . . .
C16 C -0.1003(4) 0.657(2) 0.1307(6) 0.0633(16) Uani 1 1 d . U . . .
C17 C -0.1497(4) 0.662(2) 0.1107(6) 0.0639(15) Uani 1 1 d . U . . .
C18 C -0.1738(6) 0.5000 0.1017(10) 0.0644(15) Uani 1 2 d S TU P . .
C19 C -0.2268(7) 0.5000 0.0823(10) 0.0647(15) Uani 1 2 d S TU P . .
C20 C -0.3024(6) 0.5000 0.0384(10) 0.0644(16) Uani 1 2 d S TU P . .
C21 C -0.3244(6) 0.5000 0.0835(10) 0.0642(16) Uani 1 2 d S TU P . .
C22 C -0.3740(6) 0.5000 0.0680(10) 0.0642(16) Uani 1 2 d S TU P . .
C23 C -0.4009(6) 0.5000 0.0067(10) 0.0642(17) Uani 1 2 d S TU P . .
C24 C -0.3793(8) 0.553(4) -0.0380(11) 0.0642(17) Uani 0.5 1 d . U . . .
C25 C -0.3295(8) 0.579(4) -0.0241(12) 0.0642(16) Uani 0.5 1 d . U . . .
C26 C 0.1061(6) 0.5000 0.1654(9) 0.086(9) Uani 1 2 d S T P . .
C27 C 0.1547(7) 0.5000 0.1833(9) 0.070(6) Uani 1 2 d S T P . .
C28 C 0.1793(5) 0.5000 0.2426(7) 0.039(3) Uani 1 2 d S T P . .
C29 C 0.1522(7) 0.419(3) 0.2844(10) 0.038(5) Uani 0.5 1 d . . . . .
C30 C 0.1039(6) 0.430(2) 0.2631(8) 0.028(4) Uani 0.5 1 d . . . . .
C31 C 0.2305(6) 0.5000 0.2624(9) 0.063(6) Uani 1 2 d S T P . .
C32 C 0.3053(5) 0.5000 0.2438(7) 0.041(4) Uani 1 2 d S T P . .
C33 C 0.3267(8) 0.423(3) 0.1977(10) 0.041(5) Uani 0.5 1 d . . . . .
C34 C 0.3765(8) 0.415(3) 0.2142(11) 0.041(5) Uani 0.5 1 d . . . . .
C35 C 0.4037(6) 0.5000 0.2747(8) 0.052(4) Uani 1 2 d S T P . .
C36 C 0.3814(6) 0.5000 0.3192(9) 0.063(6) Uani 1 2 d S T P . .
C37 C 0.3322(6) 0.5000 0.3042(8) 0.066(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.987(10) . ?
Pt1 C1 1.987(10) 5 ?
Pt1 C1 1.987(10) 6 ?
Pt1 C1 1.987(10) 2 ?
Pt2 C2 1.995(9) 6_575 ?
Pt2 C2 1.995(9) . ?
Pt2 C3 1.993(10) . ?
Pt2 C3 1.993(10) 6_575 ?
Fe1 N3 1.928(7) 6_565 ?
Fe1 N3 1.928(7) 2_556 ?
Fe1 N3 1.928(7) 5_566 ?
Fe1 N3 1.928(7) . ?
Fe1 N4 2.008(6) 5_566 ?
Fe1 N4 2.008(6) . ?
Fe2 N1 2.136(8) . ?
Fe2 N1 2.136(8) 6_565 ?
Fe2 N2 2.135(8) 6_565 ?
Fe2 N2 2.135(8) . ?
Fe2 N6 2.227(15) . ?
Fe2 N8 2.237(11) . ?
N1 C1 1.137(13) . ?
N2 C2 1.135(12) . ?
N3 C3 1.153(12) . ?
N4 C4 1.390(5) 6_565 ?
N4 C4 1.3900 . ?
N4 C8 1.390(4) 6_565 ?
N4 C8 1.3900 . ?
C4 C4 0.59(2) 6_565 ?
C4 C5 1.3900 . ?
C4 C5 1.564(9) 6_565 ?
C5 C4 1.564(10) 6_565 ?
C5 C5 0.87(2) 6_565 ?
C5 C6 1.559(17) 6_565 ?
C5 C6 1.3900 . ?
C6 C5 1.559(9) 6_565 ?
C6 C6 0.57(4) 6_565 ?
C6 C7 1.3886 . ?
C6 C9 1.546(17) . ?
C7 C6 1.387(7) 6_565 ?
C7 C8 1.391(4) 6_565 ?
C7 C8 1.3907 . ?
C8 C8 0.30(3) 6_565 ?
N5 N5 1.51(4) 6_565 ?
N5 C9 1.43(2) . ?
N5 C10 1.42(2) . ?
N6 C16 1.336(17) . ?
N6 C16 1.336(17) 6_565 ?
N7 N7 1.05(5) 6_565 ?
N7 C19 0.99(2) . ?
N7 C20 1.50(3) . ?
N8 C26 1.29(2) . ?
N8 C30 1.35(2) . ?
N8 C30 1.35(2) 6_565 ?
N9 C31 1.27(2) . ?
N9 C32 1.433(18) . ?
C9 C6 1.546(17) 6_565 ?
C9 N5 1.43(2) 6_565 ?
C10 C10 1.61(4) 6_565 ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 C15 0.950(15) 6_565 ?
C11 C12 1.3900 . ?
C11 C15 1.80(3) 6_565 ?
C12 C13 1.3900 . ?
C12 C14 1.95(3) 6_565 ?
C13 C13 1.93(4) 6_565 ?
C13 C14 1.3900 . ?
C13 C14 1.00(2) 6_565 ?
C14 C12 1.95(3) 6_565 ?
C14 C13 1.00(3) 6_565 ?
C14 C14 0.48(3) 6_565 ?
C14 C15 1.496(11) 6_565 ?
C14 C15 1.3900 . ?
C15 C10 0.950(14) 6_565 ?
C15 C11 1.80(3) 6_565 ?
C15 C14 1.496(11) 6_565 ?
C15 C15 0.64(3) 6_565 ?
C16 C17 1.399(17) . ?
C17 C18 1.368(17) . ?
C18 C17 1.368(17) 6_565 ?
C18 C19 1.50(3) . ?
C19 N7 0.99(2) 6_565 ?
C20 N7 1.50(3) 6_565 ?
C20 C21 1.32(3) . ?
C20 C25 1.50(3) 6_565 ?
C20 C25 1.50(3) . ?
C21 C22 1.40(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.36(3) . ?
C23 C24 1.36(3) 6_565 ?
C24 C24 0.78(6) 6_565 ?
C24 C25 1.43(3) . ?
C24 C25 1.71(3) 6_565 ?
C25 C24 1.71(3) 6_565 ?
C25 C25 1.16(6) 6_565 ?
C26 C27 1.38(3) . ?
C27 C28 1.30(2) . ?
C28 C29 1.49(2) 6_565 ?
C28 C29 1.49(2) . ?
C28 C31 1.45(2) . ?
C29 C29 1.18(4) 6_565 ?
C29 C30 1.37(3) . ?
C29 C30 1.76(3) 6_565 ?
C30 C29 1.76(3) 6_565 ?
C30 C30 1.03(4) 6_565 ?
C32 C33 1.44(3) 6_565 ?
C32 C33 1.44(3) . ?
C32 C37 1.34(2) . ?
C33 C33 1.12(4) 6_565 ?
C33 C34 1.41(3) . ?
C33 C34 1.84(3) 6_565 ?
C34 C33 1.84(3) 6_565 ?
C34 C34 1.25(4) 6_565 ?
C34 C35 1.48(3) . ?
C35 C34 1.48(3) 6_565 ?
C35 C36 1.32(2) . ?
C36 C37 1.39(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 Pt1 C1 180.0 . 5 ?
C1 Pt1 C1 88.7(5) 5 2 ?
C1 Pt1 C1 88.7(5) . 6 ?
C1 Pt1 C1 180.0(7) 6 2 ?
C1 Pt1 C1 91.3(5) . 2 ?
C1 Pt1 C1 91.3(5) 5 6 ?
C2 Pt2 C2 89.5(5) . 6_575 ?
C3 Pt2 C2 177.8(3) . 6_575 ?
C3 Pt2 C2 177.7(3) 6_575 . ?
C3 Pt2 C2 89.3(4) 6_575 6_575 ?
C3 Pt2 C2 89.3(4) . . ?
C3 Pt2 C3 91.8(5) . 6_575 ?
N3 Fe1 N3 88.1(4) . 2_556 ?
N3 Fe1 N3 88.1(4) 6_565 5_566 ?
N3 Fe1 N3 180.0 . 5_566 ?
N3 Fe1 N3 91.9(4) 2_556 5_566 ?
N3 Fe1 N3 180.0 6_565 2_556 ?
N3 Fe1 N3 91.9(4) . 6_565 ?
N3 Fe1 N4 88.4(3) . 5_566 ?
N3 Fe1 N4 91.6(3) 6_565 . ?
N3 Fe1 N4 91.6(3) 5_566 5_566 ?
N3 Fe1 N4 91.6(3) . . ?
N3 Fe1 N4 88.4(3) 5_566 . ?
N3 Fe1 N4 88.4(3) 2_556 . ?
N3 Fe1 N4 88.4(3) 6_565 5_566 ?
N3 Fe1 N4 91.6(3) 2_556 5_566 ?
N4 Fe1 N4 180.0 5_566 . ?
N1 Fe2 N1 89.9(5) . 6_565 ?
N1 Fe2 N6 88.5(4) 6_565 . ?
N1 Fe2 N6 88.5(4) . . ?
N1 Fe2 N8 91.0(3) 6_565 . ?
N1 Fe2 N8 91.0(3) . . ?
N2 Fe2 N1 91.1(4) . 6_565 ?
N2 Fe2 N1 177.1(3) . . ?
N2 Fe2 N1 91.0(4) 6_565 . ?
N2 Fe2 N1 177.1(3) 6_565 6_565 ?
N2 Fe2 N2 87.9(5) . 6_565 ?
N2 Fe2 N6 88.8(4) 6_565 . ?
N2 Fe2 N6 88.8(4) . . ?
N2 Fe2 N8 91.7(3) . . ?
N2 Fe2 N8 91.7(3) 6_565 . ?
N6 Fe2 N8 179.3(5) . . ?
C1 N1 Fe2 177.1(9) . . ?
C2 N2 Fe2 178.0(8) . . ?
C3 N3 Fe1 170.9(7) . . ?
C4 N4 Fe1 120.3(5) . . ?
C4 N4 Fe1 120.3(5) 6_565 . ?
C4 N4 C4 24.5(9) . 6_565 ?
C4 N4 C8 117.0(2) 6_565 . ?
C4 N4 C8 120.0 . . ?
C8 N4 Fe1 119.4(5) . . ?
C8 N4 Fe1 119.4(5) 6_565 . ?
C8 N4 C4 120.0(3) 6_565 6_565 ?
C8 N4 C4 117.0(4) 6_565 . ?
C8 N4 C8 12.6(14) 6_565 . ?
N4 C4 C5 109.0(3) . 6_565 ?
N4 C4 C5 120.0 . . ?
C4 C4 N4 77.8 6_565 . ?
C4 C4 C5 62.1(7) 6_565 6_565 ?
C4 C4 C5 95.9 6_565 . ?
C5 C4 C5 33.8(6) . 6_565 ?
C4 C5 C4 22.0(7) . 6_565 ?
C4 C5 C6 114.1(4) . 6_565 ?
C5 C5 C4 62.1(7) 6_565 6_565 ?
C5 C5 C4 84.1 6_565 . ?
C5 C5 C6 83.7 6_565 . ?
C5 C5 C6 62.4(12) 6_565 6_565 ?
C6 C5 C4 100.9(6) 6_565 6_565 ?
C6 C5 C4 120.0 . . ?
C6 C5 C4 113.8(3) . 6_565 ?
C6 C5 C6 21.3(12) . 6_565 ?
C5 C6 C5 33.9(6) . 6_565 ?
C5 C6 C7 120.0 . . ?
C5 C6 C9 124.5(8) . . ?
C6 C6 C5 96.3 6_565 . ?
C6 C6 C5 62.4(6) 6_565 6_565 ?
C6 C6 C7 78.0 6_565 . ?
C6 C6 C9 79.4(11) 6_565 . ?
C7 C6 C5 109.2(3) . 6_565 ?
C7 C6 C9 113.1(8) . . ?
C9 C6 C5 113.7(11) . 6_565 ?
C6 C7 C6 23.7(14) 6_565 . ?
C6 C7 C8 117.2(3) 6_565 . ?
C6 C7 C8 120.1(2) 6_565 6_565 ?
C6 C7 C8 120.0 . . ?
C6 C7 C8 117.1(4) . 6_565 ?
C8 C7 C8 12.6(14) . 6_565 ?
C7 C8 N4 119.9 . . ?
C8 C8 N4 83.7 6_565 . ?
C8 C8 C7 83.9 6_565 . ?
C9 N5 N5 58.2(9) . 6_565 ?
C10 N5 N5 92.1(11) . 6_565 ?
C10 N5 C9 112.8(16) . . ?
C16 N6 Fe2 120.3(8) 6_565 . ?
C16 N6 Fe2 120.3(8) . . ?
C16 N6 C16 119.2(16) . 6_565 ?
N7 N7 C20 69.6(9) 6_565 . ?
C19 N7 N7 58.2(14) . 6_565 ?
C19 N7 C20 119(2) . . ?
C26 N8 Fe2 120.7(11) . . ?
C26 N8 C30 114.2(13) . . ?
C26 N8 C30 114.2(13) . 6_565 ?
C30 N8 Fe2 120.2(10) 6_565 . ?
C30 N8 Fe2 120.2(10) . . ?
C30 N8 C30 44.8(16) . 6_565 ?
C31 N9 C32 120.7(14) . . ?
N1 C1 Pt1 178.3(9) . . ?
N2 C2 Pt2 178.7(8) . . ?
N3 C3 Pt2 175.3(8) . . ?
C6 C9 C6 21.2(13) 6_565 . ?
N5 C9 C6 120.9(14) 6_565 . ?
N5 C9 C6 120.9(14) . 6_565 ?
N5 C9 C6 108.6(12) 6_565 6_565 ?
N5 C9 C6 108.6(12) . . ?
N5 C9 N5 63.6(18) 6_565 . ?
N5 C10 C10 87.9(11) . 6_565 ?
C11 C10 N5 119.1(14) . . ?
C11 C10 C10 150.0(6) . 6_565 ?
C11 C10 C15 120.0 . . ?
C15 C10 N5 141(2) 6_565 . ?
C15 C10 N5 120.9(14) . . ?
C15 C10 C10 59.3(17) 6_565 6_565 ?
C15 C10 C10 36.0(6) . 6_565 ?
C15 C10 C11 98.5(14) 6_565 . ?
C15 C10 C15 23.3(15) 6_565 . ?
C10 C11 C12 120.0 . . ?
C10 C11 C15 31.54(11) . 6_565 ?
C12 C11 C15 88.83(8) . 6_565 ?
C11 C12 C14 90.81(6) . 6_565 ?
C13 C12 C11 120.0 . . ?
C13 C12 C14 29.4 . 6_565 ?
C12 C13 C13 144.0 . 6_565 ?
C12 C13 C14 120.0 . . ?
C14 C13 C12 107.8(11) 6_565 . ?
C14 C13 C13 43.8(12) 6_565 6_565 ?
C14 C13 C13 30.0 . 6_565 ?
C14 C13 C14 13.8(12) 6_565 . ?
C13 C14 C12 141.97(17) . 6_565 ?
C13 C14 C12 42.8(13) 6_565 6_565 ?
C13 C14 C13 106.2(14) 6_565 . ?
C13 C14 C15 148.2(15) 6_565 6_565 ?
C13 C14 C15 125.6(12) 6_565 . ?
C13 C14 C15 95.4(10) . 6_565 ?
C14 C14 C12 161.7(3) 6_565 6_565 ?
C14 C14 C13 136.2(15) 6_565 6_565 ?
C14 C14 C13 30.0 6_565 . ?
C14 C14 C15 93.3 6_565 . ?
C14 C14 C15 68.0(10) 6_565 6_565 ?
C15 C14 C12 106.9(9) 6_565 6_565 ?
C15 C14 C12 82.93(5) . 6_565 ?
C15 C14 C13 120.0 . . ?
C15 C14 C15 25.2(10) . 6_565 ?
C10 C15 C10 85(2) 6_565 . ?
C10 C15 C11 130.4(2) . 6_565 ?
C10 C15 C11 50(2) 6_565 6_565 ?
C10 C15 C14 101.8(10) . 6_565 ?
C10 C15 C14 159.0(15) 6_565 6_565 ?
C10 C15 C14 145.9(19) 6_565 . ?
C14 C15 C10 120.0 . . ?
C14 C15 C11 97.37(6) . 6_565 ?
C14 C15 C11 114.9(10) 6_565 6_565 ?
C14 C15 C14 18.7(11) . 6_565 ?
C15 C15 C10 121(2) 6_565 6_565 ?
C15 C15 C10 36.0 6_565 . ?
C15 C15 C11 160.1(3) 6_565 6_565 ?
C15 C15 C14 68.0(11) 6_565 6_565 ?
C15 C15 C14 86.7 6_565 . ?
N6 C16 C17 121.7(15) . . ?
C18 C17 C16 118.4(15) . . ?
C17 C18 C17 120.4(17) . 6_565 ?
C17 C18 C19 119.8(9) 6_565 . ?
C17 C18 C19 119.8(9) . . ?
N7 C19 N7 64(3) 6_565 . ?
N7 C19 C18 137.1(19) 6_565 . ?
N7 C19 C18 137.1(19) . . ?
N7 C20 N7 40.7(18) . 6_565 ?
C21 C20 N7 118.9(17) . 6_565 ?
C21 C20 N7 118.9(17) . . ?
C21 C20 C25 115.9(17) . 6_565 ?
C21 C20 C25 115.9(17) . . ?
C25 C20 N7 125.2(19) . 6_565 ?
C25 C20 N7 125.2(19) 6_565 . ?
C25 C20 N7 107.9(16) 6_565 6_565 ?
C25 C20 N7 107.9(16) . . ?
C25 C20 C25 45(2) . 6_565 ?
C20 C21 C22 120.7(19) . . ?
C23 C22 C21 121.4(19) . . ?
C22 C23 C24 116.8(18) . . ?
C22 C23 C24 116.8(18) . 6_565 ?
C24 C23 C24 33(2) . 6_565 ?
C23 C24 C25 104.9(19) . 6_565 ?
C23 C24 C25 123(2) . . ?
C24 C24 C23 73.4(12) 6_565 . ?
C24 C24 C25 97.6(17) 6_565 . ?
C24 C24 C25 55.5(13) 6_565 6_565 ?
C25 C24 C25 42(2) . 6_565 ?
C20 C25 C24 99.1(18) . 6_565 ?
C24 C25 C20 114(2) . . ?
C24 C25 C24 27(2) . 6_565 ?
C25 C25 C20 67.3(11) 6_565 . ?
C25 C25 C24 55.5(13) 6_565 6_565 ?
C25 C25 C24 82.4(17) 6_565 . ?
N8 C26 C27 123.1(17) . . ?
C28 C27 C26 122.1(17) . . ?
C27 C28 C29 111.7(14) . 6_565 ?
C27 C28 C29 111.7(14) . . ?
C27 C28 C31 122.9(16) . . ?
C29 C28 C29 46.7(17) 6_565 . ?
C31 C28 C29 120.3(14) . 6_565 ?
C31 C28 C29 120.3(14) . . ?
C28 C29 C30 96.8(13) . 6_565 ?
C29 C29 C28 66.7(8) 6_565 . ?
C29 C29 C30 86.8(12) 6_565 . ?
C29 C29 C30 51.0(9) 6_565 6_565 ?
C30 C29 C28 116.7(17) . . ?
C30 C29 C30 35.8(14) . 6_565 ?
N8 C30 C29 99.2(13) . 6_565 ?
N8 C30 C29 122.3(17) . . ?
C29 C30 C29 42.2(16) . 6_565 ?
C30 C30 N8 67.6(8) 6_565 . ?
C30 C30 C29 93.2(12) 6_565 . ?
C30 C30 C29 51.0(9) 6_565 6_565 ?
N9 C31 C28 122.1(16) . . ?
N9 C32 C33 112.9(14) . 6_565 ?
N9 C32 C33 112.9(14) . . ?
C33 C32 C33 45.8(17) . 6_565 ?
C37 C32 N9 126.5(15) . . ?
C37 C32 C33 116.1(15) . 6_565 ?
C37 C32 C33 116.1(15) . . ?
C32 C33 C34 95.1(14) . 6_565 ?
C33 C33 C32 67.1(9) 6_565 . ?
C33 C33 C34 92.5(12) 6_565 . ?
C33 C33 C34 49.9(9) 6_565 6_565 ?
C34 C33 C32 117.4(19) . . ?
C34 C33 C34 42.6(16) . 6_565 ?
C33 C34 C33 37.6(15) . 6_565 ?
C33 C34 C35 118(2) . . ?
C34 C34 C33 49.9(9) 6_565 6_565 ?
C34 C34 C33 87.5(12) 6_565 . ?
C34 C34 C35 65.2(8) 6_565 . ?
C35 C34 C33 96.2(14) . 6_565 ?
C34 C35 C34 49.7(17) . 6_565 ?
C36 C35 C34 114.0(16) . 6_565 ?
C36 C35 C34 114.0(16) . . ?
C35 C36 C37 121.5(18) . . ?
C32 C37 C36 121.6(17) . . ?

_platon_squeeze_details          
;

;

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.046 0.000 0.846 8 0 ' '
2 0.250 -0.051 0.750 387 82 ' '
3 0.438 0.000 0.488 16 1 ' '
4 0.562 0.000 0.512 16 1 ' '
5 0.750 -0.060 0.250 387 82 ' '
6 0.956 0.000 0.152 8 0 ' '
7 0.062 0.500 0.012 16 1 ' '
8 0.938 0.500 0.988 16 1 ' '
9 0.456 0.500 0.652 8 0 ' '
10 0.544 0.500 0.348 8 0 ' '
