# 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_xSolv-90K
_database_code_depnum_ccdc_archive 'CCDC 1855581'
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             2018-05-29
_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         'C81 H28 Fe3 N24 Pt3, 0.5(O2), 0.5(C2 O2)'
_chemical_formula_sum            'C85 H66 Fe3 N24 O2 Pt3'
_chemical_formula_weight         2208.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   21.5106(16)
_cell_length_b                   7.1465(5)
_cell_length_c                   29.221(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.268(8)
_cell_angle_gamma                90
_cell_volume                     4312.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      64.8390
_cell_measurement_theta_min      6.3000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72000
_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            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.10
_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  0.0709
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7045
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        59.981
_diffrn_reflns_theta_max         59.981
_diffrn_reflns_theta_min         4.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   95.00  122.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  125.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  128.00  162.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  125.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  136.00  161.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  125.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  110.00  166.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  125.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  151.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109   45.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00   96.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  -45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00  141.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109   30.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00   76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  -30.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       92.4109  -30.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega  -44.00   26.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.3797   37.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega  -63.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.3797   19.0000  -30.0000 97
;
_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      0.0085703000
_diffrn_orient_matrix_UB_12      0.0447794000
_diffrn_orient_matrix_UB_13      -0.0534936000
_diffrn_orient_matrix_UB_21      0.1214078000
_diffrn_orient_matrix_UB_22      -0.1747272000
_diffrn_orient_matrix_UB_23      -0.0070389000
_diffrn_orient_matrix_UB_31      -0.1772225000
_diffrn_orient_matrix_UB_32      -0.1177546000
_diffrn_orient_matrix_UB_33      -0.0100005000
_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                2884
_reflns_number_total             3475
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         8.418
_refine_diff_density_min         -4.319
_refine_diff_density_rms         0.493
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1106
_refine_ls_restrained_S_all      1.129
_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)+(0.1780P)²+371.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3077
_refine_ls_wR_factor_ref         0.3243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1AA-O19
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N9 \\sim N8 \\sim C26 \\sim C28 \\sim C32 \\sim C35 \\sim C37 \\sim C31 \\sim
C36 \\sim C27 \\sim C30 \\sim C33 \\sim C29 \\sim C34: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
N7 \\sim N6 \\sim C16 \\sim C22 \\sim C18 \\sim C17 \\sim C21 \\sim C23 \\sim
C24 \\sim C19 \\sim C25 \\sim C20: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N4 \\sim N5 \\sim C13 \\sim C8 \\sim C7 \\sim C4 \\sim C6 \\sim C12 \\sim C9
\\sim C10 \\sim C14 \\sim C15 \\sim C11 \\sim C5: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(Pt2) = Uanis(Pt1) = Uanis(Fe2) = Uanis(N3) = Uanis(N2) = Uanis(C3) =
Uanis(C2) = Uanis(Fe1) = Uanis(N1) = Uanis(C1)
4. Others
 Fixed Sof: N7(0.5) N5(0.5) C10(0.5) C15(0.5) C14(0.5) C13(0.5) C12(0.5)
 C11(0.5) C20(0.5) C21(0.25) C22(0.5) C23(0.25) C24(0.5) C25(0.5) C33(0.5)
 C34(0.5) C35(0.5) C36(0.5) C37(0.5) C32(0.25) O13(0.25) O19(0.25) C1AA(0.25)
5.a Ternary CH refined with riding coordinates:
 C9(H9)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C16(H16), C7(H7), C17(H17), C31(H31), C4(H4), C27(H27),
 C30(H30), C5(H5), C29(H29)
5.c Fitted hexagon refined as free rotating group:
 C10(C15,C14,C13,C12,C11), C20(C21,C22,C23,C24,C25), C33(C34,C35,C36,C37,C32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.5000 0.0000 0.5000 0.0155(5) Uani 1 4 d S T P . .
Pt1 Pt 0.83164(5) 1.0000 0.49041(4) 0.0155(5) Uani 1 2 d S T P . .
Fe1 Fe 1.0000 1.5000 0.5000 0.0155(5) Uani 1 4 d S T P . .
Fe2 Fe 0.66839(17) 0.5000 0.50144(14) 0.0155(5) Uani 1 2 d S T P . .
N9 N 0.7190(12) 0.5000 0.7497(9) 0.038(2) Uani 1 2 d S TU P . .
N4 N 1.0042(14) 1.5000 0.4322(9) 0.053(2) Uani 1 2 d S TU P . .
N7 N 0.5558(18) 0.420(6) 0.2534(13) 0.041(2) Uani 0.5 1 d . U . . .
N8 N 0.6972(13) 0.5000 0.5727(9) 0.038(2) Uani 1 2 d S TU P . .
N3 N 0.6042(7) 0.306(2) 0.5025(5) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.9347(7) 1.306(2) 0.4877(5) 0.0155(5) Uani 1 1 d . . . . .
N6 N 0.6373(14) 0.5000 0.4297(9) 0.041(2) Uani 1 2 d S TU P . .
N2 N 0.7322(7) 0.693(2) 0.4992(5) 0.0155(5) Uani 1 1 d . . . . .
N5 N 1.0487(18) 1.389(7) 0.2732(13) 0.054(2) Uani 0.5 1 d . U . . .
C3 C 0.5674(8) 0.199(3) 0.5018(6) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.8965(8) 1.197(2) 0.4864(6) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.7683(8) 0.801(3) 0.4959(6) 0.0155(5) Uani 1 1 d . . . . .
C26 C 0.6580(15) 0.5000 0.5980(11) 0.038(2) Uani 1 2 d S TU P . .
H26 H 0.6138 0.5000 0.5829 0.046 Uiso 1 2 calc RS T P . .
C8 C 0.9486(17) 1.5000 0.3966(12) 0.053(2) Uani 1 2 d S TU P . .
H8 H 0.9098 1.5000 0.4046 0.064 Uiso 1 2 calc RS T P . .
C16 C 0.6296(11) 0.340(4) 0.4048(8) 0.041(2) Uani 1 1 d . U . . .
H16 H 0.6356 0.2274 0.4215 0.049 Uiso 1 1 calc R . . . .
C28 C 0.7404(15) 0.5000 0.6733(11) 0.038(2) Uani 1 2 d S TU P . .
C7 C 0.9460(18) 1.5000 0.3499(12) 0.054(2) Uani 1 2 d S TU P . .
H7 H 0.9065 1.5000 0.3265 0.064 Uiso 1 2 calc RS T P . .
C18 C 0.6040(17) 0.5000 0.3313(11) 0.041(2) Uani 1 2 d S TU P . .
C17 C 0.6136(11) 0.333(4) 0.3565(8) 0.041(2) Uani 1 1 d . U . . .
H17 H 0.6091 0.2190 0.3406 0.049 Uiso 1 1 calc R . . . .
C31 C 0.7622(15) 0.5000 0.7254(11) 0.038(2) Uani 1 2 d S TU P . .
H31 H 0.8062 0.5000 0.7413 0.046 Uiso 1 2 calc RS T P . .
C4 C 1.0585(17) 1.5000 0.4214(12) 0.054(2) Uani 1 2 d S TU P . .
H4 H 1.0974 1.5000 0.4454 0.064 Uiso 1 2 calc RS T P . .
C27 C 0.6792(15) 0.5000 0.6487(11) 0.038(2) Uani 1 2 d S TU P . .
H27 H 0.6480 0.5000 0.6652 0.046 Uiso 1 2 calc RS T P . .
C6 C 1.0042(17) 1.5000 0.3377(12) 0.054(2) Uani 1 2 d S TU P . .
C9 C 1.0010(17) 1.5000 0.2861(12) 0.054(2) Uani 1 2 d S TU P . .
H9 H 0.9576 1.5000 0.2637 0.065 Uiso 1 2 calc RS T P . .
C10 C 1.0440(15) 1.387(5) 0.2241(7) 0.054(2) Uani 0.5 1 d . U . . .
C15 C 1.0530(15) 1.219(4) 0.2031(9) 0.054(3) Uani 0.5 1 d G U . . .
C14 C 1.0442(16) 1.209(4) 0.1542(10) 0.054(3) Uani 0.5 1 d G U . . .
C13 C 1.0265(15) 1.369(5) 0.1263(7) 0.054(3) Uani 0.5 1 d G U . . .
C12 C 1.0176(13) 1.537(4) 0.1473(9) 0.054(3) Uani 0.5 1 d G U . . .
C11 C 1.0263(14) 1.547(4) 0.1962(9) 0.054(3) Uani 0.5 1 d G U . . .
C30 C 0.7607(15) 0.5000 0.5964(11) 0.038(2) Uani 1 2 d S TU P . .
H30 H 0.7915 0.5000 0.5794 0.046 Uiso 1 2 calc RS T P . .
C19 C 0.5862(18) 0.5000 0.2786(12) 0.041(2) Uani 1 2 d S TU P . .
C20 C 0.5414(13) 0.455(5) 0.2008(6) 0.041(2) Uani 0.5 1 d . U . . .
C21 C 0.5872(10) 0.503(7) 0.1781(9) 0.041(2) Uani 0.5 2 d G U . . .
C22 C 0.5697(12) 0.527(7) 0.1287(9) 0.040(2) Uani 0.5 1 d G U . . .
C23 C 0.5063(13) 0.497(7) 0.1022(7) 0.040(2) Uani 0.5 2 d G U . . .
C24 C 0.4605(11) 0.438(5) 0.1250(8) 0.041(2) Uani 0.5 1 d G U . . .
C25 C 0.4780(12) 0.420(4) 0.1743(9) 0.041(2) Uani 0.5 1 d G U . . .
C33 C 0.6951(9) 0.569(5) 0.8240(8) 0.038(2) Uani 0.5 1 d . U . . .
C34 C 0.7117(9) 0.572(5) 0.8735(8) 0.038(2) Uani 0.5 1 d G U . . .
C35 C 0.7739(10) 0.523(6) 0.8999(5) 0.038(2) Uani 0.5 1 d G U . . .
C36 C 0.8196(8) 0.471(6) 0.8768(7) 0.038(2) Uani 0.5 1 d G U . . .
C37 C 0.8030(10) 0.468(6) 0.8272(7) 0.038(2) Uani 0.5 1 d G U . . .
C32 C 0.7408(12) 0.506(7) 0.8008(5) 0.038(2) Uani 0.5 2 d G U . . .
C5 C 1.0585(17) 1.5000 0.3747(11) 0.054(2) Uani 1 2 d S TU P . .
H5 H 1.0983 1.5000 0.3680 0.064 Uiso 1 2 calc RS T P . .
C29 C 0.7811(15) 0.5000 0.6471(11) 0.039(2) Uani 1 2 d S TU P . .
H29 H 0.8252 0.5000 0.6624 0.046 Uiso 1 2 calc RS T P . .
O13 O 0.776(3) 1.433(8) 0.379(2) 0.044(16) Uiso 0.25 1 d . . . . .
O19 O 0.736(5) 0.690(5) 0.161(3) 0.08(3) Uiso 0.25 1 d D . . . .
C1AA C 0.744(5) 0.5000 0.173(3) 0.07(2) Uiso 0.5 2 d DS 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
Pt2 C3 2.022(18) . ?
Pt2 C3 2.022(18) 5_656 ?
Pt2 C3 2.022(18) 2_656 ?
Pt2 C3 2.022(18) 6 ?
Pt1 C1 2.008(17) 6_575 ?
Pt1 C1 2.008(18) . ?
Pt1 C2 2.007(18) 6_575 ?
Pt1 C2 2.007(18) . ?
Fe1 N4 2.01(3) 5_786 ?
Fe1 N4 2.01(3) . ?
Fe1 N1 1.933(14) 2_756 ?
Fe1 N1 1.933(15) 5_786 ?
Fe1 N1 1.933(14) 6_585 ?
Fe1 N1 1.934(15) . ?
Fe2 N8 2.00(3) . ?
Fe2 N3 1.964(15) 6_565 ?
Fe2 N3 1.964(15) . ?
Fe2 N6 2.01(3) . ?
Fe2 N2 1.961(15) . ?
Fe2 N2 1.961(15) 6_565 ?
N9 C31 1.32(4) . ?
N9 C32 1.43(3) . ?
N9 C32 1.43(3) 6_565 ?
N4 C8 1.35(5) . ?
N4 C4 1.29(5) . ?
N7 N7 1.15(8) 6_565 ?
N7 C19 1.02(4) . ?
N7 C20 1.50(4) . ?
N7 C20 1.73(4) 6_565 ?
N8 C26 1.27(4) . ?
N8 C30 1.35(4) . ?
N3 C3 1.09(2) . ?
N1 C1 1.13(2) . ?
N6 C16 1.34(3) 6_565 ?
N6 C16 1.34(3) . ?
N2 C2 1.12(2) . ?
N5 N5 1.59(11) 6_585 ?
N5 C9 1.43(5) . ?
N5 C10 1.41(4) . ?
C26 C27 1.42(4) . ?
C8 C7 1.35(5) . ?
C16 C17 1.36(3) . ?
C28 C31 1.46(4) . ?
C28 C27 1.31(4) . ?
C28 C29 1.31(4) . ?
C7 C6 1.40(5) . ?
C18 C17 1.39(3) . ?
C18 C17 1.39(3) 6_565 ?
C18 C19 1.48(5) . ?
C4 C5 1.36(5) . ?
C6 C9 1.49(5) . ?
C6 C5 1.35(5) . ?
C9 N5 1.43(5) 6_585 ?
C10 C10 1.61(7) 6_585 ?
C10 C15 1.3900 . ?
C10 C11 0.93(3) 6_585 ?
C10 C11 1.3900 . ?
C15 C14 1.3900 . ?
C15 C11 1.77(6) 6_585 ?
C14 C13 1.3900 . ?
C14 C12 1.89(6) 6_585 ?
C13 C13 1.88(7) 6_585 ?
C13 C12 1.3900 . ?
C13 C12 0.97(4) 6_585 ?
C12 C14 1.89(6) 6_585 ?
C12 C13 0.97(5) 6_585 ?
C12 C12 0.53(6) 6_585 ?
C12 C11 1.3900 . ?
C12 C11 1.51(2) 6_585 ?
C11 C10 0.93(3) 6_585 ?
C11 C15 1.77(6) 6_585 ?
C11 C12 1.51(2) 6_585 ?
C11 C11 0.67(6) 6_585 ?
C30 C29 1.42(4) . ?
C19 N7 1.02(4) 6_565 ?
C20 N7 1.73(4) 6_565 ?
C20 C20 0.64(8) 6_565 ?
C20 C21 1.3787 . ?
C20 C25 1.63(4) 6_565 ?
C20 C25 1.3900 . ?
C21 C20 1.37(2) 6_565 ?
C21 C22 1.402(16) 6_565 ?
C21 C22 1.3954 . ?
C22 C22 0.39(10) 6_565 ?
C22 C23 1.3842 . ?
C23 C22 1.378(13) 6_565 ?
C23 C24 1.4009 . ?
C23 C24 1.41(3) 6_565 ?
C24 C24 0.89(8) 6_565 ?
C24 C25 1.3900 . ?
C24 C25 1.72(4) 6_565 ?
C25 C20 1.63(4) 6_565 ?
C25 C24 1.72(5) 6_565 ?
C25 C25 1.15(6) 6_565 ?
C33 C33 0.99(8) 6_565 ?
C33 C34 1.3900 . ?
C33 C34 1.72(4) 6_565 ?
C33 C32 1.44(4) 6_565 ?
C33 C32 1.4154 . ?
C34 C33 1.72(4) 6_565 ?
C34 C34 1.03(7) 6_565 ?
C34 C35 1.3900 . ?
C34 C35 1.51(4) 6_565 ?
C35 C34 1.51(3) 6_565 ?
C35 C35 0.33(9) 6_565 ?
C35 C36 1.3900 . ?
C35 C36 1.340(3) 6_565 ?
C36 C35 1.340(3) 6_565 ?
C36 C36 0.42(8) 6_565 ?
C36 C37 1.3900 . ?
C36 C37 1.46(3) 6_565 ?
C37 C36 1.46(2) 6_565 ?
C37 C37 0.46(9) 6_565 ?
C37 C32 1.3721 . ?
C37 C32 1.359(14) 6_565 ?
C32 C33 1.44(4) 6_565 ?
C32 C37 1.359(13) 6_565 ?
C32 C32 0.08(10) 6_565 ?
O13 O13 0.95(12) 6_585 ?
O19 C1AA 1.402(10) . ?
C1AA O19 1.402(10) 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
C3 Pt2 C3 180.0 . 5_656 ?
C3 Pt2 C3 180.0(10) 6 2_656 ?
C3 Pt2 C3 89.5(10) . 6 ?
C3 Pt2 C3 89.5(10) 5_656 2_656 ?
C3 Pt2 C3 90.5(10) . 2_656 ?
C3 Pt2 C3 90.5(10) 5_656 6 ?
C1 Pt1 C1 89.1(10) . 6_575 ?
C2 Pt1 C1 178.6(7) . . ?
C2 Pt1 C1 90.3(7) 6_575 . ?
C2 Pt1 C1 178.6(7) 6_575 6_575 ?
C2 Pt1 C1 90.3(7) . 6_575 ?
C2 Pt1 C2 90.2(10) . 6_575 ?
N4 Fe1 N4 180.0 . 5_786 ?
N1 Fe1 N4 92.7(7) 6_585 . ?
N1 Fe1 N4 87.3(7) 2_756 . ?
N1 Fe1 N4 87.3(7) 6_585 5_786 ?
N1 Fe1 N4 87.3(7) 5_786 . ?
N1 Fe1 N4 92.7(7) . . ?
N1 Fe1 N4 92.7(7) 5_786 5_786 ?
N1 Fe1 N4 87.3(7) . 5_786 ?
N1 Fe1 N4 92.7(7) 2_756 5_786 ?
N1 Fe1 N1 91.6(8) 5_786 2_756 ?
N1 Fe1 N1 88.4(8) 5_786 6_585 ?
N1 Fe1 N1 180.0(9) 6_585 2_756 ?
N1 Fe1 N1 180.0 5_786 . ?
N1 Fe1 N1 88.4(9) 2_756 . ?
N1 Fe1 N1 91.6(9) 6_585 . ?
N8 Fe2 N6 178.7(10) . . ?
N3 Fe2 N8 89.9(7) 6_565 . ?
N3 Fe2 N8 89.9(7) . . ?
N3 Fe2 N3 89.9(9) 6_565 . ?
N3 Fe2 N6 89.2(7) . . ?
N3 Fe2 N6 89.2(7) 6_565 . ?
N2 Fe2 N8 91.1(7) 6_565 . ?
N2 Fe2 N8 91.1(7) . . ?
N2 Fe2 N3 90.3(7) 6_565 . ?
N2 Fe2 N3 179.0(6) . . ?
N2 Fe2 N3 179.0(6) 6_565 6_565 ?
N2 Fe2 N3 90.3(7) . 6_565 ?
N2 Fe2 N6 89.8(7) . . ?
N2 Fe2 N6 89.8(7) 6_565 . ?
N2 Fe2 N2 89.6(9) . 6_565 ?
C31 N9 C32 119(3) . . ?
C31 N9 C32 119(3) . 6_565 ?
C32 N9 C32 3(4) . 6_565 ?
C8 N4 Fe1 119(2) . . ?
C4 N4 Fe1 122(2) . . ?
C4 N4 C8 119(3) . . ?
N7 N7 C20 80(2) 6_565 . ?
N7 N7 C20 58.9(17) 6_565 6_565 ?
C19 N7 N7 56(2) . 6_565 ?
C19 N7 C20 106(3) . 6_565 ?
C19 N7 C20 124(4) . . ?
C20 N7 C20 21(3) . 6_565 ?
C26 N8 Fe2 123(2) . . ?
C26 N8 C30 116(3) . . ?
C30 N8 Fe2 121(2) . . ?
C3 N3 Fe2 177.9(16) . . ?
C1 N1 Fe1 171.0(14) . . ?
C16 N6 Fe2 121.3(14) 6_565 . ?
C16 N6 Fe2 121.3(14) . . ?
C16 N6 C16 117(3) 6_565 . ?
C2 N2 Fe2 176.8(15) . . ?
C9 N5 N5 56(2) . 6_585 ?
C10 N5 N5 90(3) . 6_585 ?
C10 N5 C9 115(3) . . ?
N3 C3 Pt2 179.4(18) . . ?
N1 C1 Pt1 174.9(16) . . ?
N2 C2 Pt1 178.4(17) . . ?
N8 C26 C27 122(3) . . ?
N4 C8 C7 124(3) . . ?
N6 C16 C17 124(2) . . ?
C27 C28 C31 123(3) . . ?
C27 C28 C29 114(3) . . ?
C29 C28 C31 122(3) . . ?
C8 C7 C6 118(3) . . ?
C17 C18 C17 119(3) 6_565 . ?
C17 C18 C19 120.7(15) 6_565 . ?
C17 C18 C19 120.7(15) . . ?
C16 C17 C18 119(2) . . ?
N9 C31 C28 119(3) . . ?
N4 C4 C5 120(3) . . ?
C28 C27 C26 123(3) . . ?
C7 C6 C9 118(3) . . ?
C5 C6 C7 115(3) . . ?
C5 C6 C9 127(3) . . ?
N5 C9 N5 68(4) . 6_585 ?
N5 C9 C6 116(3) . . ?
N5 C9 C6 116(3) 6_585 . ?
N5 C10 C10 90(3) . 6_585 ?
C15 C10 N5 118(3) . . ?
C15 C10 C10 150.1(9) . 6_585 ?
C15 C10 C11 120.0 . . ?
C11 C10 N5 121(3) . . ?
C11 C10 N5 142(5) 6_585 . ?
C11 C10 C10 59(4) 6_585 6_585 ?
C11 C10 C10 35.0(9) . 6_585 ?
C11 C10 C15 97(3) 6_585 . ?
C11 C10 C11 24(3) 6_585 . ?
C10 C15 C14 120.0 . . ?
C10 C15 C11 31.4(2) . 6_585 ?
C14 C15 C11 88.97(13) . 6_585 ?
C15 C14 C12 90.77(12) . 6_585 ?
C13 C14 C15 120.0 . . ?
C13 C14 C12 29.43(6) . 6_585 ?
C14 C13 C13 145.0 . 6_585 ?
C14 C13 C12 120.0 . . ?
C12 C13 C14 106(2) 6_585 . ?
C12 C13 C13 46(3) 6_585 6_585 ?
C12 C13 C13 29.9 . 6_585 ?
C12 C13 C12 16(3) 6_585 . ?
C13 C12 C14 143.2(3) . 6_585 ?
C13 C12 C14 45(3) 6_585 6_585 ?
C13 C12 C13 104(3) 6_585 . ?
C13 C12 C11 152(3) 6_585 6_585 ?
C13 C12 C11 129(3) 6_585 . ?
C13 C12 C11 94(2) . 6_585 ?
C13 C12 C11 120.0 . . ?
C12 C12 C14 163.1(6) 6_585 6_585 ?
C12 C12 C13 134(3) 6_585 6_585 ?
C12 C12 C13 29.9 6_585 . ?
C12 C12 C11 92.7 6_585 . ?
C12 C12 C11 67(2) 6_585 6_585 ?
C11 C12 C14 84.00(11) . 6_585 ?
C11 C12 C14 109.0(19) 6_585 6_585 ?
C11 C12 C11 26(2) . 6_585 ?
C10 C11 C10 86(4) 6_585 . ?
C10 C11 C15 133.2(5) . 6_585 ?
C10 C11 C15 51(4) 6_585 6_585 ?
C10 C11 C12 146(4) 6_585 . ?
C10 C11 C12 161(3) 6_585 6_585 ?
C10 C11 C12 100(2) . 6_585 ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 116(2) 6_585 6_585 ?
C12 C11 C15 96.23(12) . 6_585 ?
C12 C11 C12 21(2) . 6_585 ?
C11 C11 C10 121(4) 6_585 6_585 ?
C11 C11 C10 35.0 6_585 . ?
C11 C11 C15 161.8(6) 6_585 6_585 ?
C11 C11 C12 67(2) 6_585 6_585 ?
C11 C11 C12 87.3 6_585 . ?
N8 C30 C29 120(3) . . ?
N7 C19 N7 69(5) . 6_565 ?
N7 C19 C18 133(3) . . ?
N7 C19 C18 133(3) 6_565 . ?
N7 C20 N7 41(3) . 6_565 ?
N7 C20 C25 119(3) . 6_565 ?
C20 C20 N7 100(2) 6_565 . ?
C20 C20 N7 58.9(17) 6_565 6_565 ?
C20 C20 C21 75.6(15) 6_565 . ?
C20 C20 C25 57(2) 6_565 6_565 ?
C20 C20 C25 100.6(14) 6_565 . ?
C21 C20 N7 109(2) . 6_565 ?
C21 C20 N7 124(2) . . ?
C21 C20 C25 104.5(9) . 6_565 ?
C21 C20 C25 119.9 . . ?
C25 C20 N7 93(3) 6_565 6_565 ?
C25 C20 N7 115(2) . . ?
C25 C20 N7 120(2) . 6_565 ?
C25 C20 C25 43.7(19) . 6_565 ?
C20 C21 C20 27(3) 6_565 . ?
C20 C21 C22 115.8(15) . 6_565 ?
C20 C21 C22 116.9(14) 6_565 . ?
C20 C21 C22 120.7(9) 6_565 6_565 ?
C22 C21 C20 120.4 . . ?
C22 C21 C22 16(4) . 6_565 ?
C21 C22 C23 119.9 . . ?
C22 C22 C21 82.9 6_565 . ?
C22 C22 C23 80.9 6_565 . ?
C22 C23 C22 16(4) 6_565 . ?
C22 C23 C24 119.6 . . ?
C22 C23 C24 113.0(10) . 6_565 ?
C22 C23 C24 119.1(14) 6_565 6_565 ?
C22 C23 C24 114.3(17) 6_565 . ?
C24 C23 C24 37(3) . 6_565 ?
C23 C24 C25 119.9 . . ?
C23 C24 C25 101.7(9) . 6_565 ?
C24 C24 C23 72.4 6_565 . ?
C24 C24 C25 53.7(17) 6_565 6_565 ?
C24 C24 C25 95.4 6_565 . ?
C25 C24 C25 41.7(17) . 6_565 ?
C20 C25 C20 23(2) . 6_565 ?
C20 C25 C24 108.0(10) . 6_565 ?
C20 C25 C24 92(2) 6_565 6_565 ?
C24 C25 C20 112.9(13) . 6_565 ?
C24 C25 C20 120.0 . . ?
C24 C25 C24 31(2) . 6_565 ?
C25 C25 C20 79.4 6_565 . ?
C25 C25 C20 57(2) 6_565 6_565 ?
C25 C25 C24 84.6 6_565 . ?
C25 C25 C24 54(2) 6_565 6_565 ?
C33 C33 C34 90.8(16) 6_565 . ?
C33 C33 C34 53.9(18) 6_565 6_565 ?
C33 C33 C32 68(3) 6_565 6_565 ?
C33 C33 C32 71.2(13) 6_565 . ?
C34 C33 C34 36.9(19) . 6_565 ?
C34 C33 C32 119.5 . . ?
C34 C33 C32 119.0(8) . 6_565 ?
C32 C33 C34 101.8(10) . 6_565 ?
C32 C33 C34 100(3) 6_565 6_565 ?
C32 C33 C32 3(4) . 6_565 ?
C33 C34 C33 35(2) . 6_565 ?
C33 C34 C35 117.2(8) . 6_565 ?
C34 C34 C33 54(2) 6_565 6_565 ?
C34 C34 C33 89.2 6_565 . ?
C34 C34 C35 75.3 6_565 . ?
C34 C34 C35 63(3) 6_565 6_565 ?
C35 C34 C33 96(2) 6_565 6_565 ?
C35 C34 C33 120.0 . . ?
C35 C34 C33 104.9(16) . 6_565 ?
C35 C34 C35 12(3) . 6_565 ?
C34 C35 C34 42(2) . 6_565 ?
C34 C35 C36 120.0 . . ?
C35 C35 C34 104.68(11) 6_565 . ?
C35 C35 C34 63(3) 6_565 6_565 ?
C35 C35 C36 74.42(14) 6_565 . ?
C35 C35 C36 92(3) 6_565 6_565 ?
C36 C35 C34 106.1(11) . 6_565 ?
C36 C35 C34 115.3(19) 6_565 6_565 ?
C36 C35 C34 116.1(10) 6_565 . ?
C36 C35 C36 17(3) 6_565 . ?
C35 C36 C35 14(4) 6_565 . ?
C35 C36 C37 113.1(15) . 6_565 ?
C35 C36 C37 121.00(6) 6_565 . ?
C35 C36 C37 118.8(15) 6_565 6_565 ?
C36 C36 C35 88(4) 6_565 6_565 ?
C36 C36 C35 74.5 6_565 . ?
C36 C36 C37 73(3) 6_565 6_565 ?
C36 C36 C37 90.8 6_565 . ?
C37 C36 C35 120.0 . . ?
C37 C36 C37 18(3) . 6_565 ?
C36 C37 C36 17(3) . 6_565 ?
C36 C37 C32 120.6 . . ?
C37 C37 C36 73(3) 6_565 6_565 ?
C37 C37 C36 89.14(7) 6_565 . ?
C37 C37 C32 78.7 6_565 . ?
C37 C37 C32 82(4) 6_565 6_565 ?
C32 C37 C36 121.0(4) 6_565 . ?
C32 C37 C36 117(2) 6_565 6_565 ?
C32 C37 C36 115.4(12) . 6_565 ?
C32 C37 C32 3(4) 6_565 . ?
N9 C32 C33 114(2) . 6_565 ?
C33 C32 N9 116.0(18) . . ?
C33 C32 C33 41(3) . 6_565 ?
C37 C32 N9 125(2) 6_565 . ?
C37 C32 N9 124.3(18) . . ?
C37 C32 C33 110.3(18) . 6_565 ?
C37 C32 C33 112.8(15) 6_565 . ?
C37 C32 C33 118.4(19) 6_565 6_565 ?
C37 C32 C33 119.5 . . ?
C37 C32 C37 19(4) 6_565 . ?
C32 C32 N9 88(4) 6_565 . ?
C32 C32 C33 108.7(7) 6_565 . ?
C32 C32 C33 68(3) 6_565 6_565 ?
C32 C32 C37 78.7(9) 6_565 . ?
C32 C32 C37 98(4) 6_565 6_565 ?
C6 C5 C4 124(3) . . ?
C28 C29 C30 123(3) . . ?
O19 C1AA O19 151(10) . 6_565 ?

_olex2_date_sample_data_collection 2018-04-11
_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_xSolv-160K
_database_code_depnum_ccdc_archive 'CCDC 1855584'
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             2018-05-29
_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         '0.5(C56 Fe2 N16 Pt2)'
_chemical_formula_sum            'C28 H20 Fe N8 Pt'
_chemical_formula_weight         719.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   28.246(15)
_cell_length_b                   7.3283(17)
_cell_length_c                   7.2809(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                90
_cell_volume                     1506.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    160.1(2)
_cell_measurement_theta_max      60.9320
_cell_measurement_theta_min      4.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41o (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    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.10
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2337
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        61.106
_diffrn_reflns_theta_max         61.106
_diffrn_reflns_theta_min         6.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  98.00   1.00   12.00    --   89.06 -45.00  90.00   77
  2  ω     65.00 113.00   1.00   12.00    --   89.06-125.00  60.00   48
  3  ω     16.00  50.00   1.00   12.00    --   89.06 -30.00 150.00   34
  4  ω    -70.00 -35.00   1.00    4.00    --    1.36-178.00  60.00   35
  5  ω    -81.00 -35.00   1.00    4.00    --    1.36-178.00 150.00   46
  6  ω     96.00 123.00   1.00   12.00    --   89.06 125.00-120.00   27
  7  ω     37.00  68.00   1.00    4.00    --    1.36  45.00-177.00   31
  8  ω     42.00 108.00   1.00   12.00    --   89.06 -61.00-180.00   66
  9  ω    -82.00 -57.00   1.00    4.00    --    1.36-178.00  30.00   25
 10  ω    -52.00  -6.00   1.00    4.00    --   -1.36 -37.00 150.00   46
 11  ω    119.00 150.00   1.00   12.00    --   89.06 125.00  60.00   31
 12  ω     97.00 151.00   1.00   12.00    --   89.06  30.00 -90.00   54
 13  ω    100.00 153.00   1.00   12.00    --   89.06 125.00 150.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125271000
_diffrn_orient_matrix_UB_12      0.0379166000
_diffrn_orient_matrix_UB_13      -0.0533125000
_diffrn_orient_matrix_UB_21      0.0390193000
_diffrn_orient_matrix_UB_22      -0.1696305000
_diffrn_orient_matrix_UB_23      -0.0048579000
_diffrn_orient_matrix_UB_31      -0.0605647000
_diffrn_orient_matrix_UB_32      -0.1174172000
_diffrn_orient_matrix_UB_33      -0.0103435000
_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                1007
_reflns_number_total             1211
_reflns_odcompleteness_completeness 94.86
_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 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41o (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41o (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.610
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.1001
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5-C7
 2.45 with sigma of 0.01
 C3-C7
 2.45 with sigma of 0.01
 N3-C7
 1.25 with sigma of 0.01
 C7-C4
 1.4 with sigma of 0.01
 N3B-C7B
 1.25 with sigma of 0.001
2. Restrained planarity
 N2, C2, C3, C4, C5, C6, C7
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N3A) = Uanis(C8A) = Uanis(C13A) = Uanis(C12A) = Uanis(C11A) = Uanis(C10A)
= Uanis(C9A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) =
Uanis(N2A) = Uanis(C7A)
Uanis(N2B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B) =
Uanis(N3B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) =
Uanis(C12B) = Uanis(C13B)
Uanis(N2) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) =
Uanis(C9)
Uanis(N2) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) =
Uanis(C9) = Uanis(N3)
4. Others
 Fixed Sof: Pt1(0.25) N2(0.2) C2(0.2) C3(0.2) C4(0.2) C5(0.2) C6(0.2)
 N3A(0.15) C8A(0.15) C13A(0.15) C12A(0.15) C11A(0.15) C10A(0.15) C9A(0.15)
 C7(0.2) C2A(0.15) C3A(0.15) C4A(0.15) C5A(0.15) C6A(0.15) N2A(0.15) C8(0.2)
 C13(0.2) C12(0.2) C11(0.2) C10(0.2) C9(0.2) C7A(0.15) N2B(0.15) C2B(0.15)
 C3B(0.15) C4B(0.15) C5B(0.15) C6B(0.15) N3B(0.15) C7B(0.15) C8B(0.15)
 C9B(0.15) C10B(0.15) C11B(0.15) C12B(0.15) C13B(0.15) N3(0.2)
5.a Fitted hexagon refined as free rotating group:
 N2(C2,C3,C4,C5,C6), C8A(C13A,C12A,C11A,C10A,C9A), C2A(C3A,C4A,C5A,C6A,N2A),
 C8(C13,C12,C11,C10,C9), N2B(C2B,C3B,C4B,C5B,C6B), C8B(C9B,C10B,C11B,C12B,C13B)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.49290(16) 0.5000 0.0232(5) 0.0381(10) Uani 0.5 2 d S T P . .
Fe1 Fe 0.5000 1.0000 0.5000 0.0290(9) Uani 1 4 d S T P . .
N1 N 0.4976(5) 0.804(2) 0.3048(17) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.5773(9) 1.030(5) 0.5106(9) 0.056(5) Uani 0.2 1 d . . . A -1
C2 C 0.6036(11) 0.870(4) 0.519(5) 0.056(5) Uani 0.2 1 d G . . A -1
C3 C 0.6528(11) 0.877(4) 0.526(5) 0.056(5) Uani 0.2 1 d DG . . A -1
C4 C 0.6757(9) 1.045(4) 0.5241(7) 0.056(5) Uani 0.2 1 d DG . . A -1
C5 C 0.6494(11) 1.205(4) 0.516(5) 0.056(5) Uani 0.2 1 d DG . . A -1
C6 C 0.6002(11) 1.198(5) 0.509(5) 0.056(5) Uani 0.2 1 d G . . A -1
N3A N 0.719(3) 0.872(11) 0.119(9) 0.043(5) Uani 0.15 1 d . . . A 1
C8A C 0.7747(13) 0.890(7) 0.087(8) 0.043(5) Uani 0.15 1 d . . . A 1
C13A C 0.7954(17) 0.729(6) 0.028(8) 0.043(5) Uani 0.15 1 d G . . A 1
C12A C 0.8439(17) 0.722(6) 0.002(8) 0.043(5) Uani 0.15 1 d G . . A 1
C11A C 0.8718(13) 0.875(7) 0.037(8) 0.043(5) Uani 0.15 1 d G . . A 1
C10A C 0.8511(17) 1.036(6) 0.096(8) 0.043(5) Uani 0.15 1 d G . . A 1
C9A C 0.8025(18) 1.043(6) 0.121(7) 0.043(5) Uani 0.15 1 d G . . A 1
C7 C 0.7261(9) 1.053(6) 0.5310(9) 0.056(5) Uani 0.2 1 d D . . A -1
C1 C 0.4990(6) 0.685(3) 0.185(2) 0.062(5) Uani 1 1 d . . . . .
C2A C 0.6068(13) 1.0000 0.559(4) 0.043(5) Uani 0.3 2 d S T P A 1
C3A C 0.6530(11) 0.999(8) 0.501(5) 0.043(5) Uani 0.3 2 d G . . A 1
C4A C 0.6615(11) 0.962(10) 0.317(5) 0.043(5) Uani 0.15 1 d G . . A 1
C5A C 0.6238(15) 0.948(8) 0.190(4) 0.043(5) Uani 0.15 1 d G . . A 1
C6A C 0.5776(12) 0.965(10) 0.248(5) 0.043(5) Uani 0.15 1 d G . . A 1
N2A N 0.5691(10) 1.000(8) 0.433(5) 0.043(5) Uani 0.3 2 d GS T P A 1
C8 C 0.8075(9) 1.017(8) 0.424(6) 0.056(5) Uani 0.2 1 d . . . A -1
C13 C 0.8357(13) 0.972(8) 0.577(5) 0.056(5) Uani 0.2 1 d G . . A -1
C12 C 0.8847(12) 0.975(7) 0.567(5) 0.056(5) Uani 0.2 1 d G . . A -1
C11 C 0.9056(10) 1.023(7) 0.404(6) 0.056(5) Uani 0.2 1 d G . . A -1
C10 C 0.8774(14) 1.069(7) 0.251(5) 0.056(5) Uani 0.2 1 d G . . A -1
C9 C 0.8284(13) 1.066(7) 0.261(5) 0.056(5) Uani 0.2 1 d G . . A -1
C7A C 0.713(2) 1.0000 0.269(8) 0.043(5) Uani 0.3 2 d S T P A 1
N2B N 0.5776(12) 1.0000 0.532(5) 0.045(5) Uani 0.3 2 d S T P A 2
C2B C 0.6011(15) 0.946(6) 0.693(5) 0.045(5) Uani 0.15 1 d G . . A 2
C3B C 0.6503(15) 0.937(9) 0.702(5) 0.045(5) Uani 0.15 1 d G . . A 2
C4B C 0.6760(12) 0.983(9) 0.548(6) 0.045(5) Uani 0.15 1 d G . . A 2
C5B C 0.6525(14) 1.037(9) 0.387(5) 0.045(5) Uani 0.15 1 d G . . A 2
C6B C 0.6033(14) 1.045(6) 0.378(5) 0.045(5) Uani 0.15 1 d G . . A 2
N3B N 0.7567(12) 1.066(7) 0.599(7) 0.045(5) Uani 0.15 1 d D . . A 2
C7B C 0.7204(12) 1.0000 0.522(7) 0.045(5) Uani 0.3 2 d DS T P A 2
C8B C 0.8032(12) 0.958(9) 0.588(6) 0.045(5) Uani 0.15 1 d . . . A 2
C9B C 0.8285(16) 0.932(9) 0.753(5) 0.045(5) Uani 0.15 1 d G . . A 2
C10B C 0.8777(16) 0.927(9) 0.756(5) 0.045(5) Uani 0.15 1 d G . . A 2
C11B C 0.9017(12) 0.947(9) 0.593(6) 0.045(5) Uani 0.15 1 d G . . A 2
C12B C 0.8764(15) 0.973(10) 0.428(5) 0.045(5) Uani 0.15 1 d G . . A 2
C13B C 0.8272(15) 0.978(10) 0.426(5) 0.045(5) Uani 0.15 1 d G . . A 2
N3 N 0.7533(14) 0.999(18) 0.410(7) 0.056(5) Uani 0.2 1 d 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 Pt1 0.533(4) 5_665 ?
Pt1 C1 2.05(2) 2_655 ?
Pt1 C1 2.05(2) 5_665 ?
Pt1 C1 1.80(2) 6_565 ?
Pt1 C1 1.80(2) . ?
Fe1 N1 2.020(14) 5_676 ?
Fe1 N1 2.020(14) 6_575 ?
Fe1 N1 2.020(14) . ?
Fe1 N1 2.020(14) 2_656 ?
Fe1 N2 2.19(3) . ?
Fe1 N2A 2.03(3) . ?
Fe1 N2A 2.03(3) 5_676 ?
Fe1 N2B 2.20(3) 5_676 ?
Fe1 N2B 2.20(3) . ?
N1 C1 1.24(3) . ?
N2 C2 1.3900 . ?
N2 C6 1.3900 . ?
N2 C2A 0.92(5) . ?
N2 C6A 1.97(4) . ?
N2 N2A 0.64(4) . ?
C2 C3 1.3900 . ?
C2 C2A 1.00(3) . ?
C2 C3A 1.70(5) . ?
C2 N2A 1.49(6) . ?
C3 C4 1.3900 . ?
C3 C2A 1.61(4) . ?
C3 C3A 0.91(6) . ?
C3 C4A 1.67(6) . ?
C4 C5 1.3900 . ?
C4 C7 1.426(7) . ?
C4 C2A 2.00(4) . ?
C4 C3A 0.74(4) . ?
C4 C4A 1.66(5) . ?
C5 C6 1.3900 . ?
C5 C2A 1.96(4) . ?
C5 C3A 1.52(6) . ?
C6 C2A 1.51(3) . ?
C6 N2A 1.77(7) . ?
N3A N3A 1.87(15) 6_575 ?
N3A C8A 1.61(8) . ?
N3A C13A 1.35(12) 7_665 ?
N3A C7A 1.45(8) . ?
C8A C8A 1.61(11) 6_575 ?
C8A C13A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A C9A 0.95(4) 6_575 ?
C13A N3A 1.35(9) 7_665 ?
C13A C12A 1.3900 . ?
C13A C9A 1.81(8) 6_575 ?
C12A C11A 1.3900 . ?
C12A C10A 1.91(8) 6_575 ?
C11A C11A 1.83(11) 6_575 ?
C11A C10A 1.3900 . ?
C11A C10A 0.98(6) 6_575 ?
C10A C12A 1.91(8) 6_575 ?
C10A C11A 0.98(7) 6_575 ?
C10A C10A 0.53(9) 6_575 ?
C10A C9A 1.3900 . ?
C10A C9A 1.51(3) 6_575 ?
C10A C10 1.35(7) . ?
C10A C9 1.40(7) . ?
C9A C8A 0.95(4) 6_575 ?
C9A C13A 1.81(8) 6_575 ?
C9A C10A 1.51(4) 6_575 ?
C9A C9A 0.64(8) 6_575 ?
C9A C9 1.25(7) . ?
C7 C7A 1.97(6) . ?
C7 N3 1.250(11) . ?
C1 Pt1 2.05(2) 5_665 ?
C2A C2A 0.0000 6_575 ?
C2A C3A 1.3853 6_575 ?
C2A C3A 1.3852 . ?
C2A N2A 1.3865 . ?
C3A C2A 1.3852 6_575 ?
C3A C3A 0.01(12) 6_575 ?
C3A C4A 1.3993 . ?
C3A C4A 1.40(3) 6_575 ?
C4A C3A 1.40(2) 6_575 ?
C4A C4A 0.56(14) 6_575 ?
C4A C5A 1.53(5) 6_575 ?
C4A C5A 1.3900 . ?
C4A C7A 1.53(6) . ?
C5A C4A 1.53(6) 6_575 ?
C5A C5A 0.76(12) 6_575 ?
C5A C6A 1.3900 . ?
C5A C6A 1.52(6) 6_575 ?
C6A C5A 1.52(5) 6_575 ?
C6A C6A 0.51(15) 6_575 ?
C6A N2A 1.3964 . ?
N2A C2A 1.3865 6_575 ?
N2A C6A 1.40(3) 6_575 ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C8 N3 1.54(5) . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C7A N3A 1.45(8) 6_575 ?
C7A C4A 1.53(6) 6_575 ?
C7A N3 1.51(9) . ?
N2B C2B 1.39(2) 6_575 ?
N2B C2B 1.3900 . ?
N2B C6B 1.3900 . ?
N2B C6B 1.39(2) 6_575 ?
C2B C2B 0.79(8) 6_575 ?
C2B C3B 1.3900 . ?
C2B C3B 1.63(7) 6_575 ?
C3B C2B 1.63(4) 6_575 ?
C3B C3B 0.92(13) 6_575 ?
C3B C4B 1.47(5) 6_575 ?
C3B C4B 1.3900 . ?
C4B C3B 1.47(5) 6_575 ?
C4B C4B 0.25(13) 6_575 ?
C4B C5B 1.340(14) 6_575 ?
C4B C5B 1.3900 . ?
C4B C7B 1.28(5) . ?
C5B C4B 1.340(14) 6_575 ?
C5B C5B 0.54(13) 6_575 ?
C5B C6B 1.3900 . ?
C5B C6B 1.51(3) 6_575 ?
C6B C5B 1.51(5) 6_575 ?
C6B C6B 0.66(8) 6_575 ?
N3B N3B 0.96(11) 6_575 ?
N3B C7B 1.2500(12) . ?
N3B C8B 1.54(6) . ?
N3B C8B 1.33(5) 6_575 ?
C7B C4B 1.28(5) 6_575 ?
C7B N3B 1.2500(12) 6_575 ?
C8B N3B 1.33(5) 6_575 ?
C8B C8B 0.62(13) 6_575 ?
C8B C9B 1.60(6) 6_575 ?
C8B C9B 1.3900 . ?
C8B C13B 1.46(5) 6_575 ?
C8B C13B 1.3900 . ?
C9B C8B 1.60(6) 6_575 ?
C9B C9B 1.00(13) 6_575 ?
C9B C10B 1.3900 . ?
C9B C10B 1.73(8) 6_575 ?
C10B C9B 1.73(8) 6_575 ?
C10B C10B 1.07(13) 6_575 ?
C10B C11B 1.3900 . ?
C10B C11B 1.66(7) 6_575 ?
C11B C10B 1.66(7) 6_575 ?
C11B C11B 0.77(13) 6_575 ?
C11B C12B 1.50(6) 6_575 ?
C11B C12B 1.3900 . ?
C12B C11B 1.50(5) 6_575 ?
C12B C12B 0.39(15) 6_575 ?
C12B C13B 1.43(4) 6_575 ?
C12B C13B 1.3900 . ?
C13B C8B 1.46(4) 6_575 ?
C13B C12B 1.43(4) 6_575 ?
C13B C13B 0.32(15) 6_575 ?

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
Pt1 Pt1 C1 110.9(9) 5_665 . ?
Pt1 Pt1 C1 110.9(9) 5_665 6_565 ?
Pt1 Pt1 C1 55.1(8) 5_665 5_665 ?
Pt1 Pt1 C1 55.1(8) 5_665 2_655 ?
C1 Pt1 C1 166.0(2) . 5_665 ?
C1 Pt1 C1 88.5(8) . 2_655 ?
C1 Pt1 C1 97.7(9) . 6_565 ?
C1 Pt1 C1 88.5(8) 6_565 5_665 ?
C1 Pt1 C1 166.0(2) 6_565 2_655 ?
C1 Pt1 C1 82.7(8) 5_665 2_655 ?
N1 Fe1 N1 89.3(8) 5_676 6_575 ?
N1 Fe1 N1 90.7(8) 6_575 . ?
N1 Fe1 N1 90.7(8) 5_676 2_656 ?
N1 Fe1 N1 89.3(8) 2_656 . ?
N1 Fe1 N1 180.0 5_676 . ?
N1 Fe1 N1 180.0 6_575 2_656 ?
N1 Fe1 N2 88.0(9) 6_575 . ?
N1 Fe1 N2 92.0(8) 2_656 . ?
N1 Fe1 N2 96.2(9) . . ?
N1 Fe1 N2 83.8(9) 5_676 . ?
N1 Fe1 N2A 99.1(15) 5_676 . ?
N1 Fe1 N2A 99.2(15) 2_656 . ?
N1 Fe1 N2A 81(5) 2_656 5_676 ?
N1 Fe1 N2A 99(5) . 5_676 ?
N1 Fe1 N2A 99(5) 6_575 5_676 ?
N1 Fe1 N2A 81(5) 5_676 5_676 ?
N1 Fe1 N2A 80.8(15) 6_575 . ?
N1 Fe1 N2A 80.9(15) . . ?
N1 Fe1 N2B 85.1(8) 5_676 . ?
N1 Fe1 N2B 85.1(8) 2_656 . ?
N1 Fe1 N2B 94.9(8) . . ?
N1 Fe1 N2B 94.9(8) 5_676 5_676 ?
N1 Fe1 N2B 85.1(8) . 5_676 ?
N1 Fe1 N2B 94.9(8) 2_656 5_676 ?
N1 Fe1 N2B 85.1(8) 6_575 5_676 ?
N1 Fe1 N2B 94.9(8) 6_575 . ?
N2A Fe1 N2 17.0(12) . . ?
N2A Fe1 N2 163(4) 5_676 . ?
N2A Fe1 N2A 180(6) 5_676 . ?
N2B Fe1 N2B 180.0 . 5_676 ?
C1 N1 Fe1 176.2(15) . . ?
C2 N2 Fe1 116.6(18) . . ?
C2 N2 C6 120.0 . . ?
C2 N2 C6A 80(3) . . ?
C6 N2 Fe1 123.4(18) . . ?
C6 N2 C6A 101(3) . . ?
C2A N2 Fe1 151(3) . . ?
C2A N2 C2 46(2) . . ?
C2A N2 C6 78(2) . . ?
C2A N2 C6A 107(3) . . ?
C6A N2 Fe1 88.7(13) . . ?
N2A N2 Fe1 67(3) . . ?
N2A N2 C2 86(6) . . ?
N2A N2 C6 117(6) . . ?
N2A N2 C2A 124(5) . . ?
N2A N2 C6A 23(2) . . ?
N2 C2 C3A 88(2) . . ?
N2 C2 N2A 26(2) . . ?
C3 C2 N2 120.0 . . ?
C3 C2 C3A 32(2) . . ?
C3 C2 N2A 129(2) . . ?
C2A C2 N2 41(3) . . ?
C2A C2 C3 83(3) . . ?
C2A C2 C3A 55(2) . . ?
C2A C2 N2A 64(3) . . ?
N2A C2 C3A 97.9(19) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C2A 38.3(13) . . ?
C2 C3 C4A 99.2(15) . . ?
C4 C3 C2A 83.4(12) . . ?
C4 C3 C4A 65(3) . . ?
C2A C3 C4A 94(2) . . ?
C3A C3 C2 93(3) . . ?
C3A C3 C4 29(3) . . ?
C3A C3 C2A 59(2) . . ?
C3A C3 C4A 57(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 120.1(6) . . ?
C3 C4 C2A 52.9(10) . . ?
C3 C4 C4A 65(3) . . ?
C5 C4 C7 119.9(6) . . ?
C5 C4 C2A 67.9(10) . . ?
C5 C4 C4A 99(3) . . ?
C7 C4 C2A 168.2(10) . . ?
C7 C4 C4A 105.0(13) . . ?
C3A C4 C3 37(5) . . ?
C3A C4 C5 85(5) . . ?
C3A C4 C7 152(5) . . ?
C3A C4 C2A 27(4) . . ?
C3A C4 C4A 56(3) . . ?
C4A C4 C2A 81.3(16) . . ?
C4 C5 C2A 71.0(13) . . ?
C4 C5 C3A 28.9(15) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C2A 49.9(13) . . ?
C6 C5 C3A 91.6(16) . . ?
C3A C5 C2A 44.8(9) . . ?
N2 C6 C2A 36.8(17) . . ?
N2 C6 N2A 19.0(15) . . ?
C5 C6 N2 120.0 . . ?
C5 C6 C2A 85.1(17) . . ?
C5 C6 N2A 121.9(15) . . ?
C2A C6 N2A 49.2(16) . . ?
C8A N3A N3A 85(3) . 6_575 ?
C13A N3A N3A 123(6) 7_665 6_575 ?
C13A N3A C8A 102(4) 7_665 . ?
C13A N3A C7A 156(7) 7_665 . ?
C7A N3A N3A 50(3) . 6_575 ?
C7A N3A C8A 101(5) . . ?
N3A C8A C8A 95(3) . 6_575 ?
C13A C8A N3A 114(4) . . ?
C13A C8A C8A 148.0(15) . 6_575 ?
C13A C8A C9A 120.0 . . ?
C9A C8A N3A 144(6) 6_575 . ?
C9A C8A N3A 126(4) . . ?
C9A C8A C8A 59(5) 6_575 6_575 ?
C9A C8A C8A 36.0(17) . 6_575 ?
C9A C8A C13A 99(4) 6_575 . ?
C9A C8A C9A 23(4) 6_575 . ?
N3A C13A C8A 126(5) 7_665 . ?
N3A C13A C12A 98(4) 7_665 . ?
N3A C13A C9A 146(5) 7_665 6_575 ?
C8A C13A C9A 31.3(3) . 6_575 ?
C12A C13A C8A 120.0 . . ?
C12A C13A C9A 89.21(14) . 6_575 ?
C13A C12A C11A 120.0 . . ?
C13A C12A C10A 90.62(14) . 6_575 ?
C11A C12A C10A 29.7 . 6_575 ?
C12A C11A C11A 144.0 . 6_575 ?
C10A C11A C12A 120.0 . . ?
C10A C11A C12A 106(3) 6_575 . ?
C10A C11A C11A 32.0 . 6_575 ?
C10A C11A C11A 48(4) 6_575 6_575 ?
C10A C11A C10A 16(4) 6_575 . ?
C11A C10A C12A 44(4) 6_575 6_575 ?
C11A C10A C12A 136.0(7) . 6_575 ?
C11A C10A C11A 100(5) 6_575 . ?
C11A C10A C9A 150(4) 6_575 6_575 ?
C11A C10A C9A 129(4) 6_575 . ?
C11A C10A C9A 96(3) . 6_575 ?
C11A C10A C9A 120.0 . . ?
C11A C10A C10 86(4) 6_575 . ?
C11A C10A C9 125(6) 6_575 . ?
C11A C10A C9 127(3) . . ?
C10A C10A C12A 158.4(9) 6_575 6_575 ?
C10A C10A C11A 32.0 6_575 . ?
C10A C10A C11A 132(5) 6_575 6_575 ?
C10A C10A C9A 67(3) 6_575 6_575 ?
C10A C10A C9A 92.3 6_575 . ?
C10A C10A C10 100(4) 6_575 . ?
C10A C10A C9 99(3) 6_575 . ?
C9A C10A C12A 108(3) 6_575 6_575 ?
C9A C10A C12A 85.19(11) . 6_575 ?
C9A C10A C9A 25(3) . 6_575 ?
C9A C10A C9 53(3) . . ?
C10 C10A C12A 100(4) . 6_575 ?
C10 C10A C11A 101(4) . . ?
C10 C10A C9A 114(4) . . ?
C10 C10A C9A 116(4) . 6_575 ?
C10 C10A C9 61(3) . . ?
C9 C10A C12A 97(4) . 6_575 ?
C9 C10A C9A 61(3) . 6_575 ?
C8A C9A C8A 85(7) 6_575 . ?
C8A C9A C13A 128.5(9) . 6_575 ?
C8A C9A C13A 49(6) 6_575 6_575 ?
C8A C9A C10A 100(3) . 6_575 ?
C8A C9A C10A 143(5) 6_575 . ?
C8A C9A C10A 156(4) 6_575 6_575 ?
C8A C9A C9 127(5) 6_575 . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C13A 114(3) 6_575 6_575 ?
C10A C9A C13A 94.94(13) . 6_575 ?
C10A C9A C10A 20(3) . 6_575 ?
C9A C9A C8A 121(7) 6_575 6_575 ?
C9A C9A C8A 36.0 6_575 . ?
C9A C9A C13A 157.2(12) 6_575 6_575 ?
C9A C9A C10A 67(3) 6_575 6_575 ?
C9A C9A C10A 87.8 6_575 . ?
C9A C9A C9 98(4) 6_575 . ?
C9 C9A C8A 124(4) . . ?
C9 C9A C13A 104(4) . 6_575 ?
C9 C9A C10A 64(4) . . ?
C9 C9A C10A 69(3) . 6_575 ?
C4 C7 C7A 78.5(19) . . ?
N3 C7 C4 127(3) . . ?
N3 C7 C7A 50(3) . . ?
Pt1 C1 Pt1 14.0(2) . 5_665 ?
N1 C1 Pt1 171.5(16) . . ?
N1 C1 Pt1 174.4(16) . 5_665 ?
N2 C2A C2 92(3) . . ?
N2 C2A C3 143(3) . . ?
N2 C2A C4 142(2) . . ?
N2 C2A C5 108(2) . . ?
N2 C2A C6 65(2) . . ?
N2 C2A C3A 137(2) . . ?
N2 C2A C3A 137(2) . 6_575 ?
N2 C2A N2A 23(3) . . ?
C2 C2A C3 59(2) . . ?
C2 C2A C4 101(3) . . ?
C2 C2A C5 137(3) . . ?
C2 C2A C6 147(3) . . ?
C2 C2A C3A 89(3) . . ?
C2 C2A C3A 90(4) . 6_575 ?
C2 C2A N2A 75(4) . . ?
C3 C2A C4 43.7(11) . . ?
C3 C2A C5 84.3(19) . . ?
C5 C2A C4 41.1(8) . . ?
C6 C2A C3 127(2) . . ?
C6 C2A C4 85.6(17) . . ?
C6 C2A C5 45.0(9) . . ?
C2A C2A N2 124(10) 6_575 . ?
C2A C2A C2 59(10) 6_575 . ?
C2A C2A C3 23(10) 6_575 . ?
C2A C2A C4 45(10) 6_575 . ?
C2A C2A C5 79(10) 6_575 . ?
C2A C2A C6 113(10) 6_575 . ?
C2A C2A C3A 32(10) 6_575 6_575 ?
C2A C2A C3A 31(10) 6_575 . ?
C2A C2A N2A 101(10) 6_575 . ?
C3A C2A C3 34(3) . . ?
C3A C2A C3 35(3) 6_575 . ?
C3A C2A C4 14(2) . . ?
C3A C2A C4 14(2) 6_575 . ?
C3A C2A C5 51(3) . . ?
C3A C2A C5 50(3) 6_575 . ?
C3A C2A C6 92(3) . . ?
C3A C2A C6 92(3) 6_575 . ?
C3A C2A C3A 1(5) 6_575 . ?
C3A C2A N2A 120.6 6_575 . ?
C3A C2A N2A 120.6 . . ?
N2A C2A C3 120(2) . . ?
N2A C2A C4 130.1(14) . . ?
N2A C2A C5 111(3) . . ?
N2A C2A C6 76(3) . . ?
C3 C3A C2 55(2) . . ?
C3 C3A C5 164(4) . . ?
C3 C3A C2A 86(4) . 6_575 ?
C3 C3A C2A 86(4) . . ?
C3 C3A C4A 90(3) . . ?
C3 C3A C4A 113(7) . 6_575 ?
C4 C3A C2 162(5) . . ?
C4 C3A C3 115(6) . . ?
C4 C3A C5 66(5) . . ?
C4 C3A C2A 139(5) . 6_575 ?
C4 C3A C2A 139(5) . . ?
C4 C3A C4A 87(5) . 6_575 ?
C4 C3A C4A 97(4) . . ?
C5 C3A C2 120(3) . . ?
C2A C3A C2 36.2(16) . . ?
C2A C3A C2 36.2(16) 6_575 . ?
C2A C3A C5 85(3) . . ?
C2A C3A C5 85(3) 6_575 . ?
C2A C3A C2A 0.0(9) 6_575 . ?
C2A C3A C4A 118.9(7) . 6_575 ?
C2A C3A C4A 118.9(7) 6_575 6_575 ?
C2A C3A C4A 119.1 6_575 . ?
C3A C3A C2 124(5) 6_575 . ?
C3A C3A C3 169(4) 6_575 . ?
C3A C3A C4 63(4) 6_575 . ?
C3A C3A C5 6(4) 6_575 . ?
C3A C3A C2A 90(5) 6_575 6_575 ?
C3A C3A C2A 90(5) 6_575 . ?
C3A C3A C4A 101(2) 6_575 . ?
C3A C3A C4A 78(5) 6_575 6_575 ?
C4A C3A C2 97.4(16) . . ?
C4A C3A C2 111(4) 6_575 . ?
C4A C3A C5 83(6) 6_575 . ?
C4A C3A C5 106(2) . . ?
C4A C3A C2A 119.1 . . ?
C4A C3A C4A 23(6) . 6_575 ?
C4 C4A C3 49.3(13) . . ?
C3A C4A C3 34(3) 6_575 . ?
C3A C4A C3 33(2) . . ?
C3A C4A C4 26(2) 6_575 . ?
C3A C4A C4 26.1(16) . . ?
C3A C4A C3A 1(5) . 6_575 ?
C3A C4A C5A 110.9(16) . 6_575 ?
C3A C4A C5A 111(3) 6_575 6_575 ?
C3A C4A C7A 112(3) . . ?
C3A C4A C7A 112(4) 6_575 . ?
C4A C4A C3 112(2) 6_575 . ?
C4A C4A C4 68(3) 6_575 . ?
C4A C4A C3A 78.7 6_575 . ?
C4A C4A C3A 78(5) 6_575 6_575 ?
C4A C4A C5A 94.0 6_575 . ?
C4A C4A C5A 65(4) 6_575 6_575 ?
C4A C4A C7A 79(5) 6_575 . ?
C5A C4A C3 116(2) . . ?
C5A C4A C3 126.0(18) 6_575 . ?
C5A C4A C4 122(5) 6_575 . ?
C5A C4A C4 142(2) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C3A 119.9(2) . 6_575 ?
C5A C4A C5A 29(4) . 6_575 ?
C5A C4A C7A 125(3) . . ?
C5A C4A C7A 116(5) 6_575 . ?
C7A C4A C3 116(3) . . ?
C7A C4A C4 86(3) . . ?
C4A C5A C4A 21(5) . 6_575 ?
C4A C5A C6A 115.6(15) . 6_575 ?
C4A C5A C6A 120.0 . . ?
C5A C5A C4A 65(5) 6_575 6_575 ?
C5A C5A C4A 86.0 6_575 . ?
C5A C5A C6A 65(5) 6_575 6_575 ?
C5A C5A C6A 85.0 6_575 . ?
C6A C5A C4A 114.9(16) . 6_575 ?
C6A C5A C4A 104(4) 6_575 6_575 ?
C6A C5A C6A 20(5) . 6_575 ?
C5A C6A N2 101(2) 6_575 . ?
C5A C6A N2 110.4(13) . . ?
C5A C6A C5A 30(4) . 6_575 ?
C5A C6A N2A 120.0 . . ?
C6A C6A N2 76.0(16) 6_575 . ?
C6A C6A C5A 95.01(7) 6_575 . ?
C6A C6A C5A 65(4) 6_575 6_575 ?
C6A C6A N2A 79.4 6_575 . ?
N2A C6A N2 10.2(14) . . ?
N2A C6A C5A 111.4(16) . 6_575 ?
N2 N2A Fe1 96(3) . . ?
N2 N2A C2 69(5) . . ?
N2 N2A C6 45(5) . . ?
N2 N2A C2A 34(4) . 6_575 ?
N2 N2A C2A 34(4) . . ?
N2 N2A C6A 136(7) . 6_575 ?
N2 N2A C6A 147(4) . . ?
C2 N2A Fe1 121(3) . . ?
C2 N2A C6 95(2) . . ?
C6 N2A Fe1 113(2) . . ?
C2A N2A Fe1 124(2) 6_575 . ?
C2A N2A Fe1 124(2) . . ?
C2A N2A C2 40.6(15) . . ?
C2A N2A C2 40.6(15) 6_575 . ?
C2A N2A C6 55(2) . . ?
C2A N2A C6 55(2) 6_575 . ?
C2A N2A C2A 0.0 6_575 . ?
C2A N2A C6A 119.2(6) 6_575 6_575 ?
C2A N2A C6A 119.2(6) . 6_575 ?
C2A N2A C6A 119.2 6_575 . ?
C6A N2A Fe1 115(2) 6_575 . ?
C6A N2A Fe1 115(2) . . ?
C6A N2A C2 113(4) 6_575 . ?
C6A N2A C2 99.0(18) . . ?
C6A N2A C6 93(5) 6_575 . ?
C6A N2A C6 110.7(18) . . ?
C6A N2A C2A 119.2 . . ?
C6A N2A C6A 21(6) . 6_575 ?
C13 C8 C9 120.0 . . ?
C13 C8 N3 125(4) . . ?
C9 C8 N3 114(4) . . ?
C12 C13 C8 120.0 . . ?
C13 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10A C10 C11 156(4) . . ?
C10A C10 C9 61(3) . . ?
C11 C10 C9 120.0 . . ?
C9A C9 C10A 63(3) . . ?
C9A C9 C8 114(4) . . ?
C9A C9 C10 121(4) . . ?
C8 C9 C10A 156(4) . . ?
C10 C9 C10A 58(3) . . ?
C10 C9 C8 120.0 . . ?
N3A C7A N3A 80(6) . 6_575 ?
N3A C7A C7 125(4) 6_575 . ?
N3A C7A C7 147(4) . . ?
N3A C7A C4A 115(5) 6_575 . ?
N3A C7A C4A 101(4) . . ?
N3A C7A C4A 115(5) . 6_575 ?
N3A C7A C4A 101(5) 6_575 6_575 ?
N3A C7A N3 115(6) 6_575 . ?
N3A C7A N3 114(5) . . ?
C4A C7A C7 84(3) 6_575 . ?
C4A C7A C7 88(3) . . ?
C4A C7A C4A 21(5) 6_575 . ?
N3 C7A C7 39.4(16) . . ?
N3 C7A C4A 123(4) . 6_575 ?
N3 C7A C4A 123(5) . . ?
C2B N2B Fe1 123(2) 6_575 . ?
C2B N2B Fe1 123(2) . . ?
C2B N2B C2B 33(3) 6_575 . ?
C2B N2B C6B 120.0 . . ?
C2B N2B C6B 120.0(10) 6_575 6_575 ?
C2B N2B C6B 111.3(13) 6_575 . ?
C2B N2B C6B 111.3(14) . 6_575 ?
C6B N2B Fe1 117(2) . . ?
C6B N2B Fe1 117(2) 6_575 . ?
C6B N2B C6B 28(3) . 6_575 ?
N2B C2B C3B 105(2) . 6_575 ?
C2B C2B N2B 73.5 6_575 . ?
C2B C2B C3B 92.6 6_575 . ?
C2B C2B C3B 58(4) 6_575 6_575 ?
C3B C2B N2B 120.0 . . ?
C3B C2B C3B 34(4) . 6_575 ?
C2B C3B C2B 29(3) . 6_575 ?
C2B C3B C4B 117.7(14) . 6_575 ?
C2B C3B C4B 120.0 . . ?
C3B C3B C2B 87.4 6_575 . ?
C3B C3B C2B 58(2) 6_575 6_575 ?
C3B C3B C4B 76.2 6_575 . ?
C3B C3B C4B 67(5) 6_575 6_575 ?
C4B C3B C2B 108.1(12) . 6_575 ?
C4B C3B C2B 102(4) 6_575 6_575 ?
C4B C3B C4B 10(5) . 6_575 ?
C3B C4B C3B 37(5) . 6_575 ?
C4B C4B C3B 103.81(8) 6_575 . ?
C4B C4B C3B 67(4) 6_575 6_575 ?
C4B C4B C5B 73.5 6_575 . ?
C4B C4B C5B 96(5) 6_575 6_575 ?
C4B C4B C7B 84(4) 6_575 . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C3B 107(2) . 6_575 ?
C5B C4B C3B 115.0(17) 6_575 . ?
C5B C4B C3B 118(2) 6_575 6_575 ?
C5B C4B C5B 23(5) 6_575 . ?
C7B C4B C3B 133(3) . . ?
C7B C4B C3B 125(5) . 6_575 ?
C7B C4B C5B 107(3) . . ?
C7B C4B C5B 110(4) . 6_575 ?
C4B C5B C4B 10(6) 6_575 . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C6B 115(3) 6_575 6_575 ?
C4B C5B C6B 109.5(14) . 6_575 ?
C4B C5B C6B 120.66(7) 6_575 . ?
C5B C5B C4B 73.5 6_575 . ?
C5B C5B C4B 84(6) 6_575 6_575 ?
C5B C5B C6B 92.6 6_575 . ?
C5B C5B C6B 67(3) 6_575 6_575 ?
C6B C5B C6B 26(3) . 6_575 ?
N2B C6B C5B 112(2) . 6_575 ?
C5B C6B N2B 120.0 . . ?
C5B C6B C5B 21(4) . 6_575 ?
C6B C6B N2B 76.2 6_575 . ?
C6B C6B C5B 67(4) 6_575 6_575 ?
C6B C6B C5B 87.37(6) 6_575 . ?
N3B N3B C7B 67(3) 6_575 . ?
N3B N3B C8B 59(3) 6_575 . ?
N3B N3B C8B 83(3) 6_575 6_575 ?
C7B N3B C8B 136(5) . 6_575 ?
C7B N3B C8B 118(4) . . ?
C8B N3B C8B 24(5) 6_575 . ?
C4B C7B C4B 11(6) . 6_575 ?
N3B C7B C4B 134(4) 6_575 . ?
N3B C7B C4B 140(5) 6_575 6_575 ?
N3B C7B C4B 134(4) . 6_575 ?
N3B C7B C4B 140(5) . . ?
N3B C7B N3B 45(5) 6_575 . ?
N3B C8B N3B 38(4) 6_575 . ?
N3B C8B C9B 116(4) 6_575 6_575 ?
N3B C8B C9B 114(4) 6_575 . ?
N3B C8B C9B 94(5) . 6_575 ?
N3B C8B C13B 125(4) 6_575 6_575 ?
N3B C8B C13B 125(4) 6_575 . ?
C8B C8B N3B 97(3) 6_575 6_575 ?
C8B C8B N3B 59(3) 6_575 . ?
C8B C8B C9B 60(4) 6_575 6_575 ?
C8B C8B C9B 98(2) 6_575 . ?
C8B C8B C13B 84(2) 6_575 . ?
C8B C8B C13B 71(5) 6_575 6_575 ?
C9B C8B N3B 116(3) . . ?
C9B C8B C9B 38(4) . 6_575 ?
C9B C8B C13B 120.4(2) . 6_575 ?
C9B C8B C13B 120.0 . . ?
C13B C8B N3B 107(5) 6_575 . ?
C13B C8B N3B 115(3) . . ?
C13B C8B C9B 111.5(14) . 6_575 ?
C13B C8B C9B 104(4) 6_575 6_575 ?
C13B C8B C13B 13(6) . 6_575 ?
C8B C9B C8B 23(4) . 6_575 ?
C8B C9B C10B 108.5(15) . 6_575 ?
C8B C9B C10B 93(4) 6_575 6_575 ?
C9B C9B C8B 60(4) 6_575 6_575 ?
C9B C9B C8B 82.2 6_575 . ?
C9B C9B C10B 53(3) 6_575 6_575 ?
C9B C9B C10B 91.5 6_575 . ?
C10B C9B C8B 120.0 . . ?
C10B C9B C8B 116.5(16) . 6_575 ?
C10B C9B C10B 38(3) . 6_575 ?
C9B C10B C9B 35(3) . 6_575 ?
C9B C10B C11B 114.0(12) . 6_575 ?
C10B C10B C9B 88.5 6_575 . ?
C10B C10B C9B 53(3) 6_575 6_575 ?
C10B C10B C11B 83.8 6_575 . ?
C10B C10B C11B 56(4) 6_575 6_575 ?
C11B C10B C9B 109.8(14) . 6_575 ?
C11B C10B C9B 120.0 . . ?
C11B C10B C9B 90(4) 6_575 6_575 ?
C11B C10B C11B 27(4) . 6_575 ?
C10B C11B C10B 40(4) . 6_575 ?
C10B C11B C12B 120.0 . . ?
C10B C11B C12B 119.6(6) . 6_575 ?
C11B C11B C10B 96.2 6_575 . ?
C11B C11B C10B 56(4) 6_575 6_575 ?
C11B C11B C12B 67(5) 6_575 6_575 ?
C11B C11B C12B 82.2 6_575 . ?
C12B C11B C10B 99(4) 6_575 6_575 ?
C12B C11B C10B 109.3(15) . 6_575 ?
C12B C11B C12B 15(5) . 6_575 ?
C11B C12B C11B 31(4) . 6_575 ?
C11B C12B C13B 120.97(7) . 6_575 ?
C12B C12B C11B 67(4) 6_575 6_575 ?
C12B C12B C11B 97.8 6_575 . ?
C12B C12B C13B 76(6) 6_575 6_575 ?
C12B C12B C13B 88.5 6_575 . ?
C13B C12B C11B 120.0 . . ?
C13B C12B C11B 116.8(11) . 6_575 ?
C13B C12B C11B 111(4) 6_575 6_575 ?
C13B C12B C13B 13(6) . 6_575 ?
C8B C13B C8B 25(5) . 6_575 ?
C8B C13B C12B 120.95(15) . 6_575 ?
C12B C13B C8B 120.0 . . ?
C12B C13B C8B 119.2(16) . 6_575 ?
C12B C13B C8B 113(4) 6_575 6_575 ?
C12B C13B C12B 16(6) . 6_575 ?
C13B C13B C8B 71(5) 6_575 6_575 ?
C13B C13B C8B 96.24(6) 6_575 . ?
C13B C13B C12B 76(6) 6_575 6_575 ?
C13B C13B C12B 91.54(7) 6_575 . ?
C7 N3 C8 124(5) . . ?
C7 N3 C7A 91(3) . . ?
C7A N3 C8 141(5) . . ?

_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 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_xSolv-250K
_database_code_depnum_ccdc_archive 'CCDC 1855583'
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             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 Fe N8 Pt'
_chemical_formula_sum            'C28 H20 Fe N8 Pt'
_chemical_formula_weight         719.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   28.471(4)
_cell_length_b                   7.4361(6)
_cell_length_c                   7.3959(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.272(9)
_cell_angle_gamma                90
_cell_volume                     1563.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    938
_cell_measurement_temperature    246(7)
_cell_measurement_theta_max      65.5460
_cell_measurement_theta_min      6.1670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37075
_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_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.10
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2451
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        59.945
_diffrn_reflns_theta_max         59.945
_diffrn_reflns_theta_min         5.993
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      246(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00  138.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -15.0000    0.0000 125

#__ type_ start__ end____ width___ exp.time_
  2 omega   64.00  163.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   45.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  111.00  158.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  101.00  161.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  135.00  161.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  113.0000 -129.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   67.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5672  -99.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5672 -125.0000   90.0000 41
;
_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      0.0533242000
_diffrn_orient_matrix_UB_12      -0.0270044000
_diffrn_orient_matrix_UB_13      -0.0155109000
_diffrn_orient_matrix_UB_21      0.0013174000
_diffrn_orient_matrix_UB_22      0.1678578000
_diffrn_orient_matrix_UB_23      -0.1213235000
_diffrn_orient_matrix_UB_31      0.0100273000
_diffrn_orient_matrix_UB_32      0.1179003000
_diffrn_orient_matrix_UB_33      0.1690980000
_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                1111
_reflns_number_total             1269
_reflns_odcompleteness_completeness 92.81
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.977
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.433
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.1050
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.2814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N3-C7
 1.25 with sigma of 0.01
 N7-C7B
 1.25 with sigma of 0.01
 C4-C7
 1.45 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(N1) = Uanis(C1) = Uanis(Pt1)
Uanis(N2B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B) =
Uanis(C7B) = Uanis(N7) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) =
Uanis(C12B) = Uanis(C13B)
Uanis(N2) = Uanis(C2) = Uanis(C3) = Uanis(C5) = Uanis(C6) = Uanis(C7) =
Uanis(N3) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13)
Uanis(N2) = Uanis(C6) = Uanis(C2) = Uanis(C3) = Uanis(C5) = Uanis(C4) =
Uanis(C7) = Uanis(N3) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) =
Uanis(C12) = Uanis(C13)
Uanis(C7) = Uanis(N3) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8) =
Uanis(C9) = Uanis(C10) = Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(N2) =
Uanis(C2) = Uanis(C3)
Uanis(Pt1) = Uanis(C1) = Uanis(N1) = Uanis(Fe1)
3. Others
 Fixed Sof: Pt1(0.25) N2B(0.25) C2B(0.25) C3B(0.25) C4B(0.25) C5B(0.25)
 C6B(0.25) N7(0.25) C8B(0.25) C9B(0.25) C10B(0.25) C11B(0.25) C12B(0.25)
 C13B(0.25) C7B(0.25) N3(0.25) C4(0.25) C5(0.25) C6(0.25) N2(0.25) C2(0.25)
 C3(0.25) C7(0.25) C11(0.25) C12(0.25) C13(0.25) C8(0.25) C9(0.25) C10(0.25)
4.a Fitted hexagon refined as free rotating group:
 N2B(C2B,C3B,C4B,C5B,C6B), C8B(C9B,C10B,C11B,C12B,C13B), C4(C5,C6,N2,C2,C3),
 C11(C12,C13,C8,C9,C10)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.49289(5) 0.0000 0.0064(2) 0.0344(3) Uani 0.5 2 d S T P . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0344(3) Uani 1 4 d S T P . .
N1 N 0.4963(3) 0.2961(11) 0.2968(10) 0.0344(3) Uani 1 1 d . . . . .
N2B N 0.5728(6) 0.5000 0.416(4) 0.101(5) Uani 0.5 2 d S T P A 1
C2B C 0.6098(8) 0.453(6) 0.538(4) 0.101(5) Uani 0.25 1 d G . . A 1
C3B C 0.6556(7) 0.454(8) 0.483(5) 0.101(5) Uani 0.25 1 d G . . A 1
C4B C 0.6644(7) 0.510(9) 0.306(5) 0.101(5) Uani 0.5 2 d G . . A 1
C5B C 0.6275(10) 0.546(9) 0.184(4) 0.101(5) Uani 0.25 1 d G . . A 1
C6B C 0.5816(8) 0.546(6) 0.239(4) 0.101(5) Uani 0.25 1 d G . . A 1
N7 N 0.7493(4) 0.5000 0.3957(17) 0.101(5) Uani 0.5 2 d DS T P A 1
C1 C 0.4978(3) 0.1932(12) 0.1909(11) 0.0344(3) Uani 1 1 d . . . . .
C8B C 0.8044(6) 0.5000 0.419(4) 0.101(5) Uani 0.5 2 d S T P A 1
C9B C 0.8312(8) 0.459(6) 0.577(4) 0.101(5) Uani 0.25 1 d G . . A 1
C10B C 0.8798(8) 0.477(9) 0.582(5) 0.101(5) Uani 0.25 1 d G . . A 1
C11B C 0.9017(7) 0.535(8) 0.429(5) 0.101(5) Uani 0.25 1 d G . . A 1
C12B C 0.8750(9) 0.575(8) 0.271(5) 0.101(5) Uani 0.25 1 d G . . A 1
C13B C 0.8263(9) 0.558(6) 0.266(4) 0.101(5) Uani 0.25 1 d G . . A 1
C7B C 0.7175(4) 0.5000 0.2715(17) 0.101(5) Uani 0.5 2 d DS T P A 1
N3 N 0.7538(5) 0.5718(18) 0.623(3) 0.084(5) Uani 0.25 1 d D . . A -1
C4 C 0.6773(3) 0.486(4) 0.542(3) 0.084(5) Uani 0.25 1 d D . . A -1
C5 C 0.6531(6) 0.552(6) 0.388(4) 0.084(5) Uani 0.25 1 d G . . A -1
C6 C 0.6042(6) 0.560(7) 0.379(4) 0.084(5) Uani 0.25 1 d G . . A -1
N2 N 0.5796(3) 0.501(8) 0.525(5) 0.084(5) Uani 0.25 1 d GS T P A -1
C2 C 0.6038(6) 0.434(7) 0.679(4) 0.084(5) Uani 0.25 1 d G . . A -1
C3 C 0.6527(6) 0.427(6) 0.688(4) 0.084(5) Uani 0.25 1 d G . . A -1
C7 C 0.7278(3) 0.4578(18) 0.545(3) 0.084(5) Uani 0.25 1 d D . . A -1
C11 C 0.8996(7) 0.548(4) 0.595(4) 0.084(5) Uani 0.25 1 d . . . A -1
C12 C 0.8714(9) 0.535(6) 0.435(3) 0.084(5) Uani 0.25 1 d G . . A -1
C13 C 0.8227(8) 0.534(7) 0.442(4) 0.084(5) Uani 0.25 1 d G . . A -1
C8 C 0.8022(7) 0.546(6) 0.608(5) 0.084(5) Uani 0.25 1 d G . . A -1
C9 C 0.8304(9) 0.558(7) 0.767(4) 0.084(5) Uani 0.25 1 d G . . A -1
C10 C 0.8791(9) 0.559(6) 0.761(3) 0.084(5) Uani 0.25 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 Pt1 0.421(3) 5_655 ?
Pt1 C1 1.981(9) 6 ?
Pt1 C1 2.076(9) 5_655 ?
Pt1 C1 1.981(9) . ?
Pt1 C1 2.076(9) 2_655 ?
Fe1 N1 2.133(8) 5_666 ?
Fe1 N1 2.133(8) . ?
Fe1 N1 2.133(8) 6_565 ?
Fe1 N1 2.133(8) 2_656 ?
Fe1 N2B 2.196(18) . ?
Fe1 N2B 2.196(18) 5_666 ?
Fe1 N2 2.263(8) . ?
N1 C1 1.097(13) . ?
N2B C2B 1.39(2) 6_565 ?
N2B C2B 1.3906 . ?
N2B C6B 1.39(2) 6_565 ?
N2B C6B 1.3895 . ?
N2B C6 1.05(4) . ?
N2B N2 0.82(4) . ?
C2B C2B 0.69(8) 6_565 ?
C2B C3B 1.55(6) 6_565 ?
C2B C3B 1.3900 . ?
C2B C4 1.94(3) . ?
C2B C5 1.86(3) . ?
C2B C6 1.42(4) . ?
C2B N2 0.93(3) . ?
C2B C2 1.08(4) . ?
C2B C3 1.61(3) . ?
C3B C2B 1.55(4) 6_565 ?
C3B C3B 0.69(12) 6_565 ?
C3B C4B 1.37(3) 6_565 ?
C3B C4B 1.4106 . ?
C3B C4 0.77(4) . ?
C3B C5 1.02(5) . ?
C3B C6 1.80(3) . ?
C3B C3 1.54(4) . ?
C4B C3B 1.37(2) 6_565 ?
C4B C4B 0.15(14) 6_565 ?
C4B C5B 1.3713 . ?
C4B C5B 1.41(4) 6_565 ?
C4B C7B 1.55(2) . ?
C4B C4 1.77(4) . ?
C4B C5 0.77(5) . ?
C4B C6 1.86(3) . ?
C5B C4B 1.41(4) 6_565 ?
C5B C5B 0.69(14) 6_565 ?
C5B C6B 1.3900 . ?
C5B C6B 1.55(4) 6_565 ?
C5B C5 1.64(4) . ?
C5B C6 1.62(4) . ?
C6B C5B 1.55(6) 6_565 ?
C6B C6B 0.69(9) 6_565 ?
C6B C6 1.19(4) . ?
N7 C8B 1.57(2) . ?
N7 C7B 1.253(9) . ?
N7 N3 1.76(2) . ?
N7 C7 1.33(2) . ?
C1 Pt1 2.076(9) 5_655 ?
C8B C9B 1.3900 . ?
C8B C9B 1.39(2) 6_565 ?
C8B C13B 1.39(3) 6_565 ?
C8B C13B 1.3900 . ?
C8B C12 1.92(3) . ?
C8B C13 0.60(3) . ?
C8B C8 1.44(4) . ?
C9B C9B 0.60(9) 6_565 ?
C9B C10B 1.3900 . ?
C9B C10B 1.46(4) 6_565 ?
C9B C12 1.69(4) . ?
C9B C13 1.15(4) . ?
C9B C8 1.08(5) . ?
C9B C9 1.59(5) . ?
C9B C10 2.01(4) . ?
C10B C9B 1.46(3) 6_565 ?
C10B C10B 0.35(13) 6_565 ?
C10B C11B 1.325(8) 6_565 ?
C10B C11B 1.3900 . ?
C10B C11 0.77(5) . ?
C10B C12 1.18(4) . ?
C10B C13 1.92(3) . ?
C10B C10 1.46(5) . ?
C11B C10B 1.325(9) 6_565 ?
C11B C11B 0.51(12) 6_565 ?
C11B C12B 1.58(6) 6_565 ?
C11B C12B 1.3900 . ?
C11B C11 1.24(5) . ?
C11B C12 0.87(3) . ?
C12B C11B 1.58(6) 6_565 ?
C12B C12B 1.12(12) 6_565 ?
C12B C13B 1.3900 . ?
C12B C13B 1.70(5) 6_565 ?
C12B C12 1.26(4) . ?
C12B C13 2.03(4) . ?
C13B C12B 1.70(7) 6_565 ?
C13B C13B 0.86(9) 6_565 ?
C13B C12 1.75(4) . ?
C13B C13 1.32(4) . ?
C7B C4B 1.55(2) 6_565 ?
N3 C7 1.248(9) . ?
N3 C8 1.40(3) . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C4 C7 1.451(8) . ?
C5 C6 1.3900 . ?
C6 N2 1.3900 . ?
N2 C2 1.3900 . ?
C2 C3 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 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
Pt1 Pt1 C1 97.1(4) 5_655 . ?
Pt1 Pt1 C1 71.3(4) 5_655 5_655 ?
Pt1 Pt1 C1 97.1(4) 5_655 6 ?
Pt1 Pt1 C1 71.3(4) 5_655 2_655 ?
C1 Pt1 C1 87.6(5) 5_655 2_655 ?
C1 Pt1 C1 88.6(5) 6 5_655 ?
C1 Pt1 C1 168.39(9) 6 2_655 ?
C1 Pt1 C1 93.0(5) . 6 ?
C1 Pt1 C1 168.39(9) . 5_655 ?
C1 Pt1 C1 88.6(5) . 2_655 ?
N1 Fe1 N1 89.4(4) 5_666 6_565 ?
N1 Fe1 N1 89.4(4) 2_656 . ?
N1 Fe1 N1 90.6(4) 6_565 . ?
N1 Fe1 N1 90.6(4) 5_666 2_656 ?
N1 Fe1 N1 180.0 6_565 2_656 ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N2B 100.9(5) 5_666 . ?
N1 Fe1 N2B 79.1(5) 5_666 5_666 ?
N1 Fe1 N2B 100.9(5) . 5_666 ?
N1 Fe1 N2B 79.1(5) 6_565 . ?
N1 Fe1 N2B 79.1(5) 2_656 5_666 ?
N1 Fe1 N2B 100.9(5) 2_656 . ?
N1 Fe1 N2B 79.1(5) . . ?
N1 Fe1 N2B 100.9(5) 6_565 5_666 ?
N1 Fe1 N2 86.1(13) 5_666 . ?
N1 Fe1 N2 86.3(11) 2_656 . ?
N1 Fe1 N2 93.7(11) 6_565 . ?
N1 Fe1 N2 93.9(13) . . ?
N2B Fe1 N2B 180.0 . 5_666 ?
N2B Fe1 N2 159.0(10) 5_666 . ?
N2B Fe1 N2 21.0(10) . . ?
C1 N1 Fe1 174.8(8) . . ?
C2B N2B Fe1 120.6(12) . . ?
C2B N2B Fe1 120.6(13) 6_565 . ?
C2B N2B C2B 29(3) . 6_565 ?
C2B N2B C6B 120.0 . . ?
C6B N2B Fe1 119.4(12) . . ?
C6B N2B Fe1 119.4(12) 6_565 . ?
C6B N2B C2B 112.1(13) . 6_565 ?
C6B N2B C2B 120.0(10) 6_565 6_565 ?
C6B N2B C2B 112.2(14) 6_565 . ?
C6B N2B C6B 29(4) 6_565 . ?
C6 N2B Fe1 155(3) . . ?
C6 N2B C2B 69.3(19) . . ?
C6 N2B C2B 56(2) . 6_565 ?
C6 N2B C6B 70(3) . 6_565 ?
C6 N2B C6B 56(2) . . ?
N2 N2B Fe1 84.1(16) . . ?
N2 N2B C2B 40(2) . . ?
N2 N2B C2B 40(2) . 6_565 ?
N2 N2B C6B 152(3) . . ?
N2 N2B C6B 152(3) . 6_565 ?
N2 N2B C6 95(3) . . ?
N2B C2B C3B 109.7(19) . 6_565 ?
N2B C2B C4 134.0(16) . . ?
N2B C2B C5 91.1(12) . . ?
N2B C2B C6 43.9(12) . . ?
N2B C2B C3 172(4) . . ?
C2B C2B N2B 75.6 6_565 . ?
C2B C2B C3B 89.9 6_565 . ?
C2B C2B C3B 64(4) 6_565 6_565 ?
C2B C2B C4 83(3) 6_565 . ?
C2B C2B C5 67(2) 6_565 . ?
C2B C2B C6 56(2) 6_565 . ?
C2B C2B N2 68(4) 6_565 . ?
C2B C2B C2 98(5) 6_565 . ?
C2B C2B C3 97(4) 6_565 . ?
C3B C2B N2B 120.0 . . ?
C3B C2B C3B 26(4) . 6_565 ?
C3B C2B C4 19.2(17) . . ?
C3B C2B C4 25.7(16) 6_565 . ?
C3B C2B C5 32.6(16) . . ?
C3B C2B C5 21.5(13) 6_565 . ?
C3B C2B C6 79.5(12) . . ?
C3B C2B C3 60.9(17) . . ?
C3B C2B C3 67.6(16) 6_565 . ?
C5 C2B C4 42.9(6) . . ?
C6 C2B C3B 66(2) . 6_565 ?
C6 C2B C4 90.4(17) . . ?
C6 C2B C5 48.0(11) . . ?
C6 C2B C3 133(3) . . ?
N2 C2B N2B 34(3) . . ?
N2 C2B C3B 148(3) . . ?
N2 C2B C3B 126(5) . 6_565 ?
N2 C2B C4 150(5) . . ?
N2 C2B C5 116(4) . . ?
N2 C2B C6 69(2) . . ?
N2 C2B C2 87(3) . . ?
N2 C2B C3 141(4) . . ?
C2 C2B N2B 120(2) . . ?
C2 C2B C3B 119(2) . . ?
C2 C2B C3B 120(3) . 6_565 ?
C2 C2B C4 102(2) . . ?
C2 C2B C5 141(3) . . ?
C2 C2B C6 150(5) . . ?
C2 C2B C3 58.2(14) . . ?
C3 C2B C4 45.0(6) . . ?
C3 C2B C5 87.5(13) . . ?
C2B C3B C2B 26(3) . 6_565 ?
C2B C3B C4B 120.3(7) . 6_565 ?
C2B C3B C6 50.9(12) . . ?
C2B C3B C6 40.5(14) 6_565 . ?
C2B C3B C3 66.8(13) . . ?
C3B C3B C2B 90.1 6_565 . ?
C3B C3B C2B 64(3) 6_565 6_565 ?
C3B C3B C4B 79(6) 6_565 6_565 ?
C3B C3B C4B 72.6 6_565 . ?
C3B C3B C5 44(3) 6_565 . ?
C3B C3B C6 64.0(18) 6_565 . ?
C3B C3B C3 98(4) 6_565 . ?
C4B C3B C2B 111(4) 6_565 6_565 ?
C4B C3B C2B 119.4 . . ?
C4B C3B C2B 107.9(14) . 6_565 ?
C4B C3B C4B 6(6) . 6_565 ?
C4B C3B C6 72(2) 6_565 . ?
C4B C3B C6 69.9(12) . . ?
C4B C3B C3 172(4) 6_565 . ?
C4B C3B C3 168(3) . . ?
C4 C3B C2B 125(4) . . ?
C4 C3B C2B 112(6) . 6_565 ?
C4 C3B C3B 72(6) . 6_565 ?
C4 C3B C4B 107(5) . 6_565 ?
C4 C3B C4B 105(4) . . ?
C4 C3B C5 101(6) . . ?
C4 C3B C6 135(7) . . ?
C4 C3B C3 64(3) . . ?
C5 C3B C2B 99.9(17) . . ?
C5 C3B C2B 80(3) . 6_565 ?
C5 C3B C4B 38(4) . 6_565 ?
C5 C3B C4B 32(3) . . ?
C5 C3B C6 50.4(12) . . ?
C5 C3B C3 141(6) . . ?
C3 C3B C2B 72.8(16) . 6_565 ?
C3 C3B C6 113(2) . . ?
C3B C4B C3B 29(5) . 6_565 ?
C3B C4B C5B 119.9 . . ?
C3B C4B C7B 114(2) 6_565 . ?
C3B C4B C7B 111(2) . . ?
C3B C4B C4 25.0(16) . . ?
C3B C4B C4 28.3(17) 6_565 . ?
C3B C4B C6 64.8(12) . . ?
C3B C4B C6 57.6(13) 6_565 . ?
C4B C4B C3B 72.61(5) 6_565 . ?
C4B C4B C3B 101(5) 6_565 6_565 ?
C4B C4B C5B 101.24(8) 6_565 . ?
C4B C4B C5B 73(5) 6_565 6_565 ?
C4B C4B C7B 87(4) 6_565 . ?
C4B C4B C4 84(3) 6_565 . ?
C4B C4B C5 114(5) 6_565 . ?
C4B C4B C6 101.3(18) 6_565 . ?
C5B C4B C3B 110(2) 6_565 . ?
C5B C4B C3B 114.5(16) . 6_565 ?
C5B C4B C3B 119.9(12) 6_565 6_565 ?
C5B C4B C5B 29(5) 6_565 . ?
C5B C4B C7B 128(2) . . ?
C5B C4B C7B 125(4) 6_565 . ?
C5B C4B C4 140.8(10) . . ?
C5B C4B C4 135(3) 6_565 . ?
C5B C4B C6 57.9(12) . . ?
C5B C4B C6 65(2) 6_565 . ?
C7B C4B C4 90.5(17) . . ?
C7B C4B C6 169(4) . . ?
C4 C4B C6 82.9(15) . . ?
C5 C4B C3B 44(4) . . ?
C5 C4B C3B 20(3) . 6_565 ?
C5 C4B C5B 96(3) . . ?
C5 C4B C5B 107(3) . 6_565 ?
C5 C4B C7B 127(4) . . ?
C5 C4B C4 49(3) . . ?
C5 C4B C6 42.0(17) . . ?
C4B C5B C4B 6(5) 6_565 . ?
C4B C5B C6B 108(4) 6_565 6_565 ?
C4B C5B C6B 119.4(10) 6_565 . ?
C4B C5B C6B 111.5(13) . 6_565 ?
C4B C5B C5 31(2) 6_565 . ?
C4B C5B C5 27.9(17) . . ?
C4B C5B C6 77.1(10) 6_565 . ?
C4B C5B C6 76.4(10) . . ?
C5B C5B C4B 78.7 6_565 . ?
C5B C5B C4B 73(5) 6_565 6_565 ?
C5B C5B C6B 89.9 6_565 . ?
C5B C5B C6B 64(3) 6_565 6_565 ?
C5B C5B C5 92(2) 6_565 . ?
C5B C5B C6 93(2) 6_565 . ?
C6B C5B C4B 120.4 . . ?
C6B C5B C6B 26(3) . 6_565 ?
C6B C5B C5 96.2(10) . . ?
C6B C5B C5 96.2(12) 6_565 . ?
C6B C5B C6 45.8(10) . . ?
C6B C5B C6 53.3(18) 6_565 . ?
C6 C5B C5 50.5(13) . . ?
N2B C6B C5B 110(2) . 6_565 ?
C5B C6B N2B 120.0 . . ?
C5B C6B C5B 26(5) . 6_565 ?
C6B C6B N2B 75.7 6_565 . ?
C6B C6B C5B 64(5) 6_565 6_565 ?
C6B C6B C5B 90.1 6_565 . ?
C6B C6B C6 95(3) 6_565 . ?
C6 C6B N2B 47.2(17) . . ?
C6 C6B C5B 81.0(18) . 6_565 ?
C6 C6B C5B 77.5(16) . . ?
C8B N7 N3 83.0(12) . . ?
C7B N7 C8B 139.3(17) . . ?
C7B N7 N3 135.2(12) . . ?
C7B N7 C7 105.0(12) . . ?
C7 N7 C8B 114.6(14) . . ?
C7 N7 N3 44.9(7) . . ?
Pt1 C1 Pt1 11.61(9) . 5_655 ?
N1 C1 Pt1 173.2(9) . . ?
N1 C1 Pt1 175.0(9) . 5_655 ?
N7 C8B C12 171.7(15) . . ?
C9B C8B N7 126.1(16) 6_565 . ?
C9B C8B N7 126.1(15) . . ?
C9B C8B C9B 25(4) . 6_565 ?
C9B C8B C13B 111.5(13) . 6_565 ?
C9B C8B C13B 120.0 . . ?
C9B C8B C12 54.7(12) 6_565 . ?
C9B C8B C12 58.8(13) . . ?
C9B C8B C8 35.6(13) 6_565 . ?
C9B C8B C8 45(2) . . ?
C13B C8B N7 113.8(15) . . ?
C13B C8B N7 113.8(16) 6_565 . ?
C13B C8B C9B 111.5(16) . 6_565 ?
C13B C8B C9B 120.0(11) 6_565 6_565 ?
C13B C8B C13B 36(3) . 6_565 ?
C13B C8B C12 61.3(12) . . ?
C13B C8B C12 66.7(14) 6_565 . ?
C13B C8B C8 140(2) . . ?
C13B C8B C8 155.0(14) 6_565 . ?
C13 C8B N7 152(5) . . ?
C13 C8B C9B 55(4) . . ?
C13 C8B C9B 40(4) . 6_565 ?
C13 C8B C13B 71(4) . . ?
C13 C8B C13B 87(4) . 6_565 ?
C13 C8B C12 22(3) . . ?
C13 C8B C8 73(4) . . ?
C8 C8B N7 90.5(15) . . ?
C8 C8B C12 90.2(15) . . ?
C8B C9B C10B 115(2) . 6_565 ?
C8B C9B C12 76.6(12) . . ?
C8B C9B C9 128(3) . . ?
C8B C9B C10 144(3) . . ?
C9B C9B C8B 77.5 6_565 . ?
C9B C9B C10B 84.7 6_565 . ?
C9B C9B C10B 71(5) 6_565 6_565 ?
C9B C9B C12 70(2) 6_565 . ?
C9B C9B C13 61(3) 6_565 . ?
C9B C9B C8 54(3) 6_565 . ?
C9B C9B C9 63(4) 6_565 . ?
C9B C9B C10 68(3) 6_565 . ?
C10B C9B C8B 120.0 . . ?
C10B C9B C10B 14(5) . 6_565 ?
C10B C9B C12 39.9(14) 6_565 . ?
C10B C9B C12 43.6(13) . . ?
C10B C9B C9 89.8(16) . . ?
C10B C9B C9 84(3) 6_565 . ?
C10B C9B C10 42.1(18) 6_565 . ?
C10B C9B C10 46.4(15) . . ?
C12 C9B C10 80.6(15) . . ?
C13 C9B C8B 25.0(17) . . ?
C13 C9B C10B 97.8(15) . . ?
C13 C9B C10B 91(3) . 6_565 ?
C13 C9B C12 54.6(15) . . ?
C13 C9B C9 122(4) . . ?
C13 C9B C10 120(3) . . ?
C8 C9B C8B 70(3) . . ?
C8 C9B C10B 122(6) . 6_565 ?
C8 C9B C10B 135(3) . . ?
C8 C9B C12 119(4) . . ?
C8 C9B C13 77(3) . . ?
C8 C9B C9 59(2) . . ?
C8 C9B C10 98(4) . . ?
C9 C9B C12 116(3) . . ?
C9 C9B C10 43.5(11) . . ?
C9B C10B C9B 24(3) . 6_565 ?
C9B C10B C11B 120.0 . . ?
C9B C10B C13 36.5(12) . . ?
C9B C10B C13 31.2(13) 6_565 . ?
C9B C10B C10 89.9(17) . . ?
C10B C10B C9B 95.3 6_565 . ?
C10B C10B C9B 71(3) 6_565 6_565 ?
C10B C10B C11B 72.0 6_565 . ?
C10B C10B C11B 94(5) 6_565 6_565 ?
C10B C10B C11 47(5) 6_565 . ?
C10B C10B C12 68(3) 6_565 . ?
C10B C10B C13 77.1(16) 6_565 . ?
C10B C10B C10 65(4) 6_565 . ?
C11B C10B C9B 119.3(8) 6_565 . ?
C11B C10B C9B 119(2) 6_565 6_565 ?
C11B C10B C9B 110.3(17) . 6_565 ?
C11B C10B C11B 22(5) 6_565 . ?
C11B C10B C13 88.9(16) 6_565 . ?
C11B C10B C13 84.2(12) . . ?
C11B C10B C10 130(4) . . ?
C11B C10B C10 146(5) 6_565 . ?
C11 C10B C9B 142(5) . . ?
C11 C10B C9B 118(8) . 6_565 ?
C11 C10B C11B 77(4) . 6_565 ?
C11 C10B C11B 62(3) . . ?
C11 C10B C12 88(5) . . ?
C11 C10B C13 120(5) . . ?
C11 C10B C10 69(4) . . ?
C12 C10B C9B 73(2) . 6_565 ?
C12 C10B C9B 82.0(14) . . ?
C12 C10B C11B 47(3) . 6_565 ?
C12 C10B C11B 38.4(14) . . ?
C12 C10B C13 45.9(11) . . ?
C12 C10B C10 132(6) . . ?
C10 C10B C9B 80(3) . 6_565 ?
C10 C10B C13 110(3) . . ?
C10B C11B C10B 14(6) 6_565 . ?
C10B C11B C12B 111(4) 6_565 6_565 ?
C10B C11B C12B 102.8(18) . 6_565 ?
C10B C11B C12B 117.9(12) 6_565 . ?
C11B C11B C10B 72.0 6_565 . ?
C11B C11B C10B 86(6) 6_565 6_565 ?
C11B C11B C12B 59(4) 6_565 6_565 ?
C11B C11B C12B 102.5 6_565 . ?
C11B C11B C11 95(4) 6_565 . ?
C11B C11B C12 90(4) 6_565 . ?
C12B C11B C10B 120.0 . . ?
C12B C11B C12B 44(4) . 6_565 ?
C11 C11B C10B 26.6(17) . 6_565 ?
C11 C11B C10B 34(3) . . ?
C11 C11B C12B 140(2) . . ?
C11 C11B C12B 136(3) . 6_565 ?
C12 C11B C10B 55(3) . 6_565 ?
C12 C11B C10B 57(3) . . ?
C12 C11B C12B 63(3) . . ?
C12 C11B C12B 67(3) . 6_565 ?
C12 C11B C11 81(3) . . ?
C11B C12B C11B 18(4) . 6_565 ?
C11B C12B C13B 120.0 . . ?
C11B C12B C13B 107.4(12) . 6_565 ?
C11B C12B C13B 94(4) 6_565 6_565 ?
C11B C12B C13 80.2(10) . . ?
C11B C12B C13 78.6(12) 6_565 . ?
C12B C12B C11B 59(4) 6_565 6_565 ?
C12B C12B C11B 77.5 6_565 . ?
C12B C12B C13B 84.7 6_565 . ?
C12B C12B C13B 54(2) 6_565 6_565 ?
C12B C12B C12 76(3) 6_565 . ?
C12B C12B C13 81.4(15) 6_565 . ?
C13B C12B C11B 114.1(15) . 6_565 ?
C13B C12B C13B 30(2) . 6_565 ?
C13B C12B C13 45.7(15) 6_565 . ?
C13B C12B C13 40.3(9) . . ?
C12 C12B C11B 39.7(16) . 6_565 ?
C12 C12B C11B 37.8(14) . . ?
C12 C12B C13B 77.0(18) . 6_565 ?
C12 C12B C13B 82.5(13) . . ?
C12 C12B C13 42.5(12) . . ?
C8B C13B C12B 101.9(17) . 6_565 ?
C8B C13B C12 74.5(12) . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B C12B 41(3) . 6_565 ?
C12B C13B C12 50.6(16) 6_565 . ?
C12B C13B C12 45.6(11) . . ?
C13B C13B C8B 72.0 6_565 . ?
C13B C13B C12B 95.3 6_565 . ?
C13B C13B C12B 54(3) 6_565 6_565 ?
C13B C13B C12 85(2) 6_565 . ?
C13B C13B C13 82(2) 6_565 . ?
C13 C13B C8B 25.3(14) . . ?
C13 C13B C12B 96.8(12) . . ?
C13 C13B C12B 90.6(19) . 6_565 ?
C13 C13B C12 51.5(12) . . ?
C4B C7B C4B 6(5) . 6_565 ?
N7 C7B C4B 123.4(19) . 6_565 ?
N7 C7B C4B 123.4(19) . . ?
C7 N3 N7 48.8(10) . . ?
C7 N3 C8 115(2) . . ?
C8 N3 N7 84.2(19) . . ?
C3B C4 C2B 36(2) . . ?
C3B C4 C4B 50(3) . . ?
C3B C4 C5 46(4) . . ?
C3B C4 C3 85(3) . . ?
C3B C4 C7 136(4) . . ?
C4B C4 C2B 81.2(11) . . ?
C5 C4 C2B 65.5(11) . . ?
C5 C4 C4B 24.5(19) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 120.3(16) . . ?
C3 C4 C2B 55.1(11) . . ?
C3 C4 C4B 135.3(13) . . ?
C3 C4 C7 119.3(17) . . ?
C7 C4 C2B 165(3) . . ?
C7 C4 C4B 100.1(15) . . ?
C3B C5 C2B 47.5(13) . . ?
C3B C5 C5B 129(5) . . ?
C3B C5 C4 33(3) . . ?
C3B C5 C6 95.3(13) . . ?
C4B C5 C2B 129(6) . . ?
C4B C5 C3B 104(7) . . ?
C4B C5 C5B 57(3) . . ?
C4B C5 C4 107(4) . . ?
C4B C5 C6 116(3) . . ?
C5B C5 C2B 105.3(17) . . ?
C4 C5 C2B 71.6(9) . . ?
C4 C5 C5B 157(4) . . ?
C6 C5 C2B 49.2(10) . . ?
C6 C5 C5B 64.3(15) . . ?
C6 C5 C4 120.0 . . ?
N2B C6 C2B 67(2) . . ?
N2B C6 C3B 113(3) . . ?
N2B C6 C4B 144(5) . . ?
N2B C6 C5B 127(4) . . ?
N2B C6 C6B 76(2) . . ?
N2B C6 C5 147(3) . . ?
N2B C6 N2 36(2) . . ?
C2B C6 C3B 49.6(10) . . ?
C2B C6 C4B 94.1(18) . . ?
C2B C6 C5B 132(3) . . ?
C3B C6 C4B 45.3(7) . . ?
C5B C6 C3B 89.4(17) . . ?
C5B C6 C4B 45.7(9) . . ?
C6B C6 C2B 135(4) . . ?
C6B C6 C3B 136(4) . . ?
C6B C6 C4B 101(3) . . ?
C6B C6 C5B 56.7(18) . . ?
C6B C6 C5 122(2) . . ?
C6B C6 N2 112(2) . . ?
C5 C6 C2B 82.9(10) . . ?
C5 C6 C3B 34.3(16) . . ?
C5 C6 C4B 21.7(17) . . ?
C5 C6 C5B 65.2(15) . . ?
C5 C6 N2 120.0 . . ?
N2 C6 C2B 38.6(12) . . ?
N2 C6 C3B 88.0(14) . . ?
N2 C6 C4B 132.6(19) . . ?
N2 C6 C5B 157(4) . . ?
N2B N2 Fe1 74.8(14) . . ?
N2B N2 C2B 106(4) . . ?
N2B N2 C6 49(2) . . ?
N2B N2 C2 152(4) . . ?
C2B N2 Fe1 158(5) . . ?
C2B N2 C6 72(2) . . ?
C2B N2 C2 51(2) . . ?
C6 N2 Fe1 119.0(15) . . ?
C2 N2 Fe1 120.9(15) . . ?
C2 N2 C6 120.0 . . ?
C2B C2 N2 41.8(16) . . ?
C2B C2 C3 80.6(13) . . ?
N2 C2 C3 120.0 . . ?
C3B C3 C2B 52.3(11) . . ?
C4 C3 C2B 79.9(12) . . ?
C4 C3 C3B 30.2(15) . . ?
C2 C3 C2B 41.2(12) . . ?
C2 C3 C3B 93.5(8) . . ?
C2 C3 C4 120.0 . . ?
N7 C7 C4 117.4(16) . . ?
N3 C7 N7 86.3(13) . . ?
N3 C7 C4 118.0(16) . . ?
C10B C11 C11B 84(4) . . ?
C10B C11 C12 58(3) . . ?
C10B C11 C10 79(3) . . ?
C11B C11 C12 38.0(14) . . ?
C11B C11 C10 158.0(14) . . ?
C12 C11 C10 120.0 . . ?
C9B C12 C8B 44.7(7) . . ?
C9B C12 C13B 88.8(13) . . ?
C10B C12 C8B 99(2) . . ?
C10B C12 C9B 54.5(15) . . ?
C10B C12 C12B 162(4) . . ?
C10B C12 C13B 143(3) . . ?
C10B C12 C11 34(3) . . ?
C10B C12 C13 96.7(15) . . ?
C11B C12 C8B 169(5) . . ?
C11B C12 C9B 138(4) . . ?
C11B C12 C10B 84(3) . . ?
C11B C12 C12B 79(3) . . ?
C11B C12 C13B 131(4) . . ?
C11B C12 C11 61(3) . . ?
C11B C12 C13 179(4) . . ?
C12B C12 C8B 96.0(19) . . ?
C12B C12 C9B 140(2) . . ?
C12B C12 C13B 51.9(13) . . ?
C12B C12 C11 137(2) . . ?
C12B C12 C13 100(2) . . ?
C13B C12 C8B 44.1(7) . . ?
C11 C12 C8B 125.9(13) . . ?
C11 C12 C9B 83.0(14) . . ?
C11 C12 C13B 165(2) . . ?
C11 C12 C13 120.0 . . ?
C13 C12 C8B 9.4(16) . . ?
C13 C12 C9B 42.6(13) . . ?
C13 C12 C13B 48.1(15) . . ?
C8B C13 C9B 100(5) . . ?
C8B C13 C10B 139(6) . . ?
C8B C13 C12B 123(5) . . ?
C8B C13 C13B 84(4) . . ?
C8B C13 C12 148(5) . . ?
C8B C13 C8 83(4) . . ?
C9B C13 C10B 45.7(11) . . ?
C9B C13 C12B 119(2) . . ?
C9B C13 C13B 153(4) . . ?
C9B C13 C12 82.8(15) . . ?
C9B C13 C8 49(2) . . ?
C10B C13 C12B 75.0(11) . . ?
C13B C13 C10B 117(2) . . ?
C13B C13 C12B 42.9(10) . . ?
C13B C13 C12 80.3(18) . . ?
C13B C13 C8 157(3) . . ?
C12 C13 C10B 37.4(13) . . ?
C12 C13 C12B 37.8(13) . . ?
C8 C13 C10B 85.6(13) . . ?
C8 C13 C12B 154.2(18) . . ?
C8 C13 C12 120.0 . . ?
C9B C8 C8B 65(2) . . ?
C9B C8 N3 150(4) . . ?
C9B C8 C13 54(2) . . ?
C9B C8 C9 79(2) . . ?
N3 C8 C8B 102(2) . . ?
C13 C8 C8B 24.3(13) . . ?
C13 C8 N3 123(2) . . ?
C9 C8 C8B 141.4(13) . . ?
C9 C8 N3 116(2) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 C9B 41.8(14) . . ?
C8 C9 C10 120.0 . . ?
C10 C9 C9B 84.8(11) . . ?
C10B C10 C9B 43.7(12) . . ?
C11 C10 C9B 71.6(11) . . ?
C11 C10 C10B 31.4(19) . . ?
C9 C10 C9B 51.8(12) . . ?
C9 C10 C10B 95.4(12) . . ?
C9 C10 C11 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_1-300K
_database_code_depnum_ccdc_archive 'CCDC 1855582'
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             2018-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H38 Fe3 N24 Pt3'
_chemical_formula_sum            'C84 H60 Fe3 N24 Pt2.96'
_chemical_formula_weight         2150.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   22.121(4)
_cell_length_b                   7.4720(7)
_cell_length_c                   29.898(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.25(2)
_cell_angle_gamma                90
_cell_volume                     4693.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    296(6)
_cell_measurement_theta_max      61.0380
_cell_measurement_theta_min      6.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15059
_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    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.10
_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  0.1189
_diffrn_reflns_av_unetI/netI     0.1543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        61.159
_diffrn_reflns_theta_max         61.159
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  33.00   1.00   10.00    --  -40.31  19.00-180.00  113
  2  ω    -62.00  31.00   1.00   10.00    --  -40.31  38.00-120.00   93
  3  ω     24.00  52.00   1.00   10.00    --   40.31-125.00 -60.00   28
  4  ω     33.00 127.00   1.00   40.00    --  100.91 -45.00  30.00   94
  5  ω     73.00 170.00   1.00   40.00    --  100.91  30.00 -30.00   97
  6  ω     79.00 160.00   1.00   40.00    --  100.91  45.00  60.00   81
  7  ω     28.00 124.00   1.00   40.00    --  100.91 -45.00 150.00   96
  8  ω     67.00  92.00   1.00   40.00    --  100.91 -95.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193138500
_diffrn_orient_matrix_UB_12      0.0112233500
_diffrn_orient_matrix_UB_13      0.0451498500
_diffrn_orient_matrix_UB_21      0.0576085000
_diffrn_orient_matrix_UB_22      0.1221709000
_diffrn_orient_matrix_UB_23      0.0226487000
_diffrn_orient_matrix_UB_31      -0.0410943000
_diffrn_orient_matrix_UB_32      0.1657206000
_diffrn_orient_matrix_UB_33      -0.0196978000
_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                2295
_reflns_number_total             3925
_reflns_odcompleteness_completeness 90.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.814
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      0.946
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N7-C19 = N5-C9
 1.25 with sigma of 0.01
 C9-C6
 1.45 with sigma of 0.01
 C21-C20 \\sim C21-C22 \\sim C23-C22 \\sim C23-C24 \\sim C24-C25 \\sim C20-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Pt1 \\sim Pt2 \\sim Fe1 \\sim Fe2 \\sim N1 \\sim N2 \\sim N3 \\sim C1 \\sim C2
\\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Pt1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Pt2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N4) = Uanis(C8) = Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7) =
Uanis(C9) = Uanis(N5) = Uanis(C10) = Uanis(C15) = Uanis(C14) = Uanis(C13) =
Uanis(C12) = Uanis(C11)
Uanis(N6) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(N7) =
Uanis(C20) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21)
Uanis(N8) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(N9) = Uanis(C32) = Uanis(C37) = Uanis(C36) = Uanis(C35) =
Uanis(C34) = Uanis(C33)
Uanis(N2) = Uanis(C1) = Uanis(N1)
Uanis(Pt1B) = Uanis(Pt1) = Uanis(Pt1A)
Uanis(Pt2) = Uanis(Pt2A)
4. Others
 Fixed Sof: Pt2A(0.025) Pt1(0.45) Pt1A(0.025) Pt2(0.225) Pt1B(0.025) N5(0.5)
 C10(0.5) C15(0.5) C14(0.5) C13(0.5) C12(0.5) C11(0.5) C32(0.5) C37(0.5)
 C36(0.5) C35(0.5) C34(0.25) C33(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C16(H16), C17(H17), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31)
5.b Fitted hexagon refined as free rotating group:
 C10(C15,C14,C13,C12,C11), C32(C37,C36,C35,C34,C33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2A Pt 0.0036(13) -0.5000 0.5225(9) 0.0325(5) Uani 0.05 2 d S T P . .
Pt1 Pt 0.33243(5) 0.5000 0.49162(5) 0.0360(4) Uani 0.9 2 d S TU P A .
Pt1A Pt 0.3367(9) 0.5000 0.5264(8) 0.0360(4) Uani 0.05 2 d S T P A .
Pt2 Pt 0.0000 -0.5000 0.5000 0.0325(5) Uani 0.9 4 d S TU P . .
Pt1B Pt 0.3253(11) 0.5000 0.4676(9) 0.0360(4) Uani 0.05 2 d S T P A .
Fe1 Fe 0.5000 1.0000 0.5000 0.0454(13) Uani 1 4 d S TU P . .
Fe2 Fe 0.16915(18) 0.0000 0.50236(15) 0.0466(10) Uani 1 2 d S TU P . .
N1 N 0.4285(6) 0.7940(15) 0.4830(5) 0.0385(5) Uani 1 1 d . U . . .
N2 N 0.2379(6) 0.2015(16) 0.5014(5) 0.0385(5) Uani 1 1 d . U . A 2
N3 N 0.1011(6) -0.2014(18) 0.5023(6) 0.051(3) Uani 1 1 d . U . . .
N4 N 0.5050(14) 1.0000 0.4279(11) 0.093(4) Uani 1 2 d S T P . .
N5 N 0.5475(15) 1.077(5) 0.2740(13) 0.093(4) Uani 0.5 1 d D . . . .
N6 N 0.1372(19) 0.0000 0.4259(14) 0.127(5) Uani 1 2 d S T P A .
N7 N 0.0442(16) 0.0000 0.2443(12) 0.127(5) Uani 1 2 d DS T P . .
N8 N 0.2000(15) 0.0000 0.5791(11) 0.090(3) Uani 1 2 d S T P A .
N9 N 0.2169(15) 0.0000 0.7507(11) 0.090(3) Uani 1 2 d S T P . .
C1 C 0.3944(7) 0.6841(19) 0.4879(6) 0.0385(5) Uani 1 1 d . U . . .
C2 C 0.2705(7) 0.3098(19) 0.4958(6) 0.0387(8) Uani 1 1 d . U . . .
C3 C 0.0655(8) -0.311(2) 0.5020(7) 0.051(3) Uani 1 1 d . U . . .
C4 C 0.5614(18) 1.0000 0.4199(13) 0.093(4) Uani 1 2 d S T P . .
H4 H 0.5994 1.0000 0.4447 0.112 Uiso 1 2 calc RS T P . .
C5 C 0.5610(17) 1.0000 0.3730(12) 0.093(4) Uani 1 2 d S T P . .
H5 H 0.6000 1.0000 0.3673 0.112 Uiso 1 2 calc RS T P . .
C6 C 0.5042(17) 1.0000 0.3333(9) 0.093(4) Uani 1 2 d DS T P . .
C7 C 0.4528(18) 1.0000 0.3470(13) 0.093(4) Uani 1 2 d S T P . .
H7 H 0.4133 1.0000 0.3238 0.112 Uiso 1 2 calc RS T P . .
C8 C 0.4537(18) 1.0000 0.3921(13) 0.093(4) Uani 1 2 d S T P . .
H8 H 0.4149 1.0000 0.3980 0.112 Uiso 1 2 calc RS T P . .
C9 C 0.5031(15) 1.0000 0.2843(9) 0.093(4) Uani 1 2 d DS T P . .
C10 C 0.5435(15) 1.076(5) 0.2208(8) 0.093(4) Uani 0.5 1 d . . . . .
C15 C 0.5241(14) 0.926(4) 0.1925(12) 0.093(4) Uani 0.5 1 d G . . . .
C14 C 0.5185(15) 0.934(4) 0.1449(11) 0.093(4) Uani 0.5 1 d G . . . .
C13 C 0.5323(15) 1.092(5) 0.1256(8) 0.093(4) Uani 0.5 1 d G . . . .
C12 C 0.5517(15) 1.242(4) 0.1539(11) 0.093(4) Uani 0.5 1 d G . . . .
C11 C 0.5573(16) 1.234(4) 0.2015(10) 0.093(4) Uani 0.5 1 d G . . . .
C16 C 0.1282(15) -0.151(5) 0.3988(11) 0.127(5) Uani 1 1 d . . . . .
H16 H 0.1337 -0.2592 0.4151 0.153 Uiso 1 1 calc R . . A .
C17 C 0.1113(15) -0.165(5) 0.3483(11) 0.127(5) Uani 1 1 d . . . . .
H17 H 0.1068 -0.2721 0.3319 0.153 Uiso 1 1 calc R . . . .
C18 C 0.103(2) 0.0000 0.3274(18) 0.127(5) Uani 1 2 d S T P . .
C19 C 0.087(2) 0.0000 0.2826(13) 0.127(5) Uani 1 2 d DS T P . .
H19 H 0.1255 0.0000 0.2755 0.153 Uiso 1 2 calc RS T P . .
C20 C 0.0396(16) 0.0000 0.2017(15) 0.127(5) Uani 1 2 d DS T P . .
C21 C 0.086(2) 0.0000 0.1777(12) 0.127(5) Uani 1 2 d DS T P . .
H21 H 0.1287 0.0000 0.1959 0.153 Uiso 1 2 calc RS T P . .
C22 C 0.0713(18) 0.0000 0.1279(12) 0.127(5) Uani 1 2 d DS T P . .
H22 H 0.1031 0.0000 0.1137 0.153 Uiso 1 2 calc RS T P . .
C23 C 0.0057(15) 0.0000 0.1008(15) 0.127(5) Uani 1 2 d DS T P . .
H23 H -0.0033 0.0000 0.0682 0.153 Uiso 1 2 calc RS T P . .
C24 C -0.0478(18) 0.0000 0.1176(12) 0.127(5) Uani 1 2 d DS T P . .
H24 H -0.0906 0.0000 0.0997 0.153 Uiso 1 2 calc RS T P . .
C25 C -0.0222(19) 0.0000 0.1677(12) 0.127(5) Uani 1 2 d DS T P . .
H25 H -0.0541 0.0000 0.1818 0.153 Uiso 1 2 calc RS T P . .
C26 C 0.2591(18) 0.0000 0.6033(13) 0.090(3) Uani 1 2 d S T P . .
H26 H 0.2896 0.0000 0.5878 0.108 Uiso 1 2 calc RS T P A .
C27 C 0.2786(19) 0.0000 0.6519(13) 0.090(3) Uani 1 2 d S T P A .
H27 H 0.3221 0.0000 0.6676 0.108 Uiso 1 2 calc RS T P . .
C28 C 0.2379(19) 0.0000 0.6788(14) 0.090(3) Uani 1 2 d S T P . .
C29 C 0.1764(18) 0.0000 0.6513(13) 0.090(3) Uani 1 2 d S T P A .
H29 H 0.1437 0.0000 0.6647 0.108 Uiso 1 2 calc RS T P . .
C30 C 0.1631(19) 0.0000 0.6047(13) 0.090(3) Uani 1 2 d S T P . .
H30 H 0.1199 0.0000 0.5879 0.108 Uiso 1 2 calc RS T P A .
C31 C 0.2599(19) 0.0000 0.7308(14) 0.090(3) Uani 1 2 d S T P A .
H31 H 0.3029 0.0000 0.7481 0.108 Uiso 1 2 calc RS T P . .
C32 C 0.2445(14) 0.019(8) 0.8038(7) 0.090(3) Uani 0.5 1 d . . . . .
C37 C 0.1978(11) 0.061(5) 0.8241(9) 0.090(3) Uani 0.5 1 d G . . . .
C36 C 0.2126(13) 0.065(5) 0.8728(9) 0.090(3) Uani 0.5 1 d G . . . .
C35 C 0.2741(14) 0.026(8) 0.9012(7) 0.090(3) Uani 0.5 1 d G . . . .
C34 C 0.3209(12) -0.005(12) 0.8809(10) 0.090(3) Uani 0.5 2 d G . . . .
C33 C 0.3060(15) -0.020(13) 0.8321(11) 0.090(3) Uani 0.25 1 d G . . . .


_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
Pt2A Pt2A 1.31(5) 5_546 ?
Pt2A Pt2 0.65(2) . ?
Pt2A C3 2.04(3) 2_556 ?
Pt2A C3 2.04(3) 5_546 ?
Pt2A C3 2.18(2) . ?
Pt2A C3 2.18(2) 6_545 ?
Pt1 Pt1A 1.01(2) . ?
Pt1 Pt1B 0.68(3) . ?
Pt1 C1 1.970(14) . ?
Pt1 C1 1.970(14) 6_565 ?
Pt1 C2 2.005(14) 6_565 ?
Pt1 C2 2.005(14) . ?
Pt1A Pt1B 1.70(3) . ?
Pt1A C1 2.40(2) . ?
Pt1A C1 2.401(19) 6_565 ?
Pt1A C2 2.04(2) 6_565 ?
Pt1A C2 2.04(2) . ?
Pt2 Pt2A 0.65(2) 5_546 ?
Pt2 C3 2.008(15) . ?
Pt2 C3 2.008(15) 5_546 ?
Pt2 C3 2.008(15) 2_556 ?
Pt2 C3 2.008(15) 6_545 ?
Pt1B C1 2.00(2) . ?
Pt1B C1 2.00(2) 6_565 ?
Pt1B C2 2.20(2) . ?
Pt1B C2 2.20(2) 6_565 ?
Fe1 N1 2.151(12) 5_676 ?
Fe1 N1 2.151(12) . ?
Fe1 N1 2.151(12) 2_656 ?
Fe1 N1 2.151(12) 6_575 ?
Fe1 N4 2.19(3) . ?
Fe1 N4 2.19(3) 5_676 ?
Fe2 N2 2.148(12) . ?
Fe2 N2 2.148(12) 6 ?
Fe2 N3 2.128(13) 6 ?
Fe2 N3 2.128(13) . ?
Fe2 N6 2.17(4) . ?
Fe2 N8 2.18(3) . ?
N1 C1 1.155(19) . ?
N2 C2 1.129(19) . ?
N3 C3 1.14(2) . ?
N4 C4 1.34(4) . ?
N4 C8 1.29(5) . ?
N5 N5 1.15(8) 6_575 ?
N5 C9 1.257(10) . ?
N5 C10 1.56(4) . ?
N5 C10 1.94(5) 6_575 ?
N6 C16 1.37(4) . ?
N6 C16 1.37(4) 6 ?
N7 C19 1.243(10) . ?
N7 C20 1.24(5) . ?
N8 C26 1.28(4) . ?
N8 C30 1.28(4) . ?
N9 C31 1.27(4) . ?
N9 C32 1.52(4) . ?
N9 C32 1.52(4) 6 ?
C3 Pt2A 2.04(3) 5_546 ?
C4 C5 1.40(5) . ?
C5 C6 1.43(5) . ?
C6 C7 1.33(5) . ?
C6 C9 1.456(10) . ?
C7 C8 1.34(5) . ?
C9 N5 1.257(10) 6_575 ?
C10 N5 1.94(5) 6_575 ?
C10 C10 1.14(7) 6_575 ?
C10 C15 1.3900 . ?
C10 C15 0.8202(11) 6_575 ?
C10 C11 1.3900 . ?
C15 C10 0.82(2) 6_575 ?
C15 C15 1.11(5) 6_575 ?
C15 C14 1.74(3) 6_575 ?
C15 C14 1.3900 . ?
C15 C12 1.93(4) 6_575 ?
C15 C11 1.39(5) 6_575 ?
C14 C15 1.74(3) 6_575 ?
C14 C14 0.99(6) 6_575 ?
C14 C13 1.3900 . ?
C14 C13 0.758(18) 6_575 ?
C14 C12 1.49(5) 6_575 ?
C13 C14 0.757(15) 6_575 ?
C13 C13 1.37(7) 6_575 ?
C13 C12 1.3900 . ?
C12 C15 1.93(3) 6_575 ?
C12 C14 1.49(5) 6_575 ?
C12 C11 1.3900 . ?
C11 C15 1.39(5) 6_575 ?
C16 C17 1.44(4) . ?
C17 C18 1.36(4) . ?
C18 C17 1.36(4) 6 ?
C18 C19 1.27(6) . ?
C20 C21 1.42(2) . ?
C20 C25 1.43(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.42(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.42(2) . ?
C26 C27 1.38(5) . ?
C27 C28 1.38(5) . ?
C28 C29 1.35(5) . ?
C28 C31 1.48(5) . ?
C29 C30 1.33(5) . ?
C32 C32 0.28(13) 6 ?
C32 C37 1.3900 . ?
C32 C37 1.48(3) 6 ?
C32 C33 1.3900 . ?
C32 C33 1.360(2) 6 ?
C37 C32 1.48(4) 6 ?
C37 C37 0.91(8) 6 ?
C37 C36 1.3900 . ?
C37 C36 1.68(4) 6 ?
C36 C37 1.68(5) 6 ?
C36 C36 0.97(8) 6 ?
C36 C35 1.52(5) 6 ?
C36 C35 1.3900 . ?
C35 C36 1.52(4) 6 ?
C35 C35 0.39(11) 6 ?
C35 C34 1.36(2) 6 ?
C35 C34 1.3748 . ?
C34 C35 1.364(14) 6 ?
C34 C34 0.08(19) 6 ?
C34 C33 1.3947 . ?
C34 C33 1.40(3) 6 ?
C33 C32 1.360(11) 6 ?
C33 C34 1.40(3) 6 ?
C33 C33 0.29(19) 6 ?

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
Pt2A Pt2A C3 78.1(19) 5_546 5_546 ?
Pt2A Pt2A C3 78.1(19) 5_546 2_556 ?
Pt2A Pt2A C3 66.0(16) 5_546 . ?
Pt2A Pt2A C3 66.0(16) 5_546 6_545 ?
Pt2 Pt2A Pt2A 0.004(7) . 5_546 ?
Pt2 Pt2A C3 66.0(16) . . ?
Pt2 Pt2A C3 66.0(16) . 6_545 ?
Pt2 Pt2A C3 78.1(19) . 5_546 ?
Pt2 Pt2A C3 78.1(19) . 2_556 ?
C3 Pt2A C3 85.3(9) 5_546 6_545 ?
C3 Pt2A C3 144.2(13) 2_556 6_545 ?
C3 Pt2A C3 144.2(13) 5_546 . ?
C3 Pt2A C3 80.4(12) . 6_545 ?
C3 Pt2A C3 87.5(15) 5_546 2_556 ?
C3 Pt2A C3 85.3(9) 2_556 . ?
Pt1A Pt1 C1 102.4(9) . 6_565 ?
Pt1A Pt1 C1 102.4(9) . . ?
Pt1A Pt1 C2 77.5(9) . . ?
Pt1A Pt1 C2 77.5(9) . 6_565 ?
Pt1B Pt1 Pt1A 172(2) . . ?
Pt1B Pt1 C1 82.9(14) . . ?
Pt1B Pt1 C1 82.9(14) . 6_565 ?
Pt1B Pt1 C2 97.3(14) . 6_565 ?
Pt1B Pt1 C2 97.3(14) . . ?
C1 Pt1 C1 88.6(8) . 6_565 ?
C1 Pt1 C2 179.1(6) 6_565 6_565 ?
C1 Pt1 C2 179.1(6) . . ?
C1 Pt1 C2 90.6(6) . 6_565 ?
C1 Pt1 C2 90.6(6) 6_565 . ?
C2 Pt1 C2 90.3(8) . 6_565 ?
Pt1 Pt1A Pt1B 3.0(8) . . ?
Pt1 Pt1A C1 53.2(7) . 6_565 ?
Pt1 Pt1A C1 53.2(7) . . ?
Pt1 Pt1A C2 73.5(11) . . ?
Pt1 Pt1A C2 73.5(10) . 6_565 ?
Pt1B Pt1A C1 55.4(8) . 6_565 ?
Pt1B Pt1A C1 55.4(8) . . ?
Pt1B Pt1A C2 71.4(10) . 6_565 ?
Pt1B Pt1A C2 71.4(10) . . ?
C1 Pt1A C1 69.9(8) . 6_565 ?
C2 Pt1A C1 78.5(7) . 6_565 ?
C2 Pt1A C1 78.5(7) 6_565 . ?
C2 Pt1A C1 126.8(12) . . ?
C2 Pt1A C1 126.8(12) 6_565 6_565 ?
C2 Pt1A C2 88.3(12) . 6_565 ?
Pt2A Pt2 Pt2A 179.993(13) 5_546 . ?
Pt2A Pt2 C3 96.7(17) . 6_545 ?
Pt2A Pt2 C3 96.7(18) . . ?
Pt2A Pt2 C3 96.7(18) 5_546 2_556 ?
Pt2A Pt2 C3 83.3(18) 5_546 6_545 ?
Pt2A Pt2 C3 96.7(18) 5_546 5_546 ?
Pt2A Pt2 C3 83.3(18) . 5_546 ?
Pt2A Pt2 C3 83.3(17) . 2_556 ?
Pt2A Pt2 C3 83.3(18) 5_546 . ?
C3 Pt2 C3 90.9(9) 5_546 6_545 ?
C3 Pt2 C3 89.1(9) . 6_545 ?
C3 Pt2 C3 180.0 . 5_546 ?
C3 Pt2 C3 180.0(12) 6_545 2_556 ?
C3 Pt2 C3 89.1(9) 5_546 2_556 ?
C3 Pt2 C3 90.9(9) . 2_556 ?
Pt1 Pt1B Pt1A 4.5(12) . . ?
Pt1 Pt1B C1 77.3(16) . 6_565 ?
Pt1 Pt1B C1 77.3(16) . . ?
Pt1 Pt1B C2 64.7(12) . 6_565 ?
Pt1 Pt1B C2 64.7(12) . . ?
Pt1A Pt1B C1 80.5(11) . 6_565 ?
Pt1A Pt1B C1 80.5(11) . . ?
Pt1A Pt1B C2 61.6(9) . . ?
Pt1A Pt1B C2 61.6(9) . 6_565 ?
C1 Pt1B C1 86.7(12) 6_565 . ?
C1 Pt1B C2 84.3(7) . 6_565 ?
C1 Pt1B C2 84.3(7) 6_565 . ?
C1 Pt1B C2 142.0(15) 6_565 6_565 ?
C1 Pt1B C2 142.0(15) . . ?
C2 Pt1B C2 80.5(10) . 6_565 ?
N1 Fe1 N1 180.0 . 5_676 ?
N1 Fe1 N1 91.4(7) . 6_575 ?
N1 Fe1 N1 88.6(6) . 2_656 ?
N1 Fe1 N1 91.4(7) 5_676 2_656 ?
N1 Fe1 N1 88.6(6) 5_676 6_575 ?
N1 Fe1 N1 180.0 6_575 2_656 ?
N1 Fe1 N4 91.5(7) . . ?
N1 Fe1 N4 88.5(6) 6_575 5_676 ?
N1 Fe1 N4 88.5(6) 2_656 . ?
N1 Fe1 N4 88.5(7) . 5_676 ?
N1 Fe1 N4 91.5(6) 6_575 . ?
N1 Fe1 N4 91.5(6) 2_656 5_676 ?
N1 Fe1 N4 91.5(7) 5_676 5_676 ?
N1 Fe1 N4 88.5(7) 5_676 . ?
N4 Fe1 N4 180.0 . 5_676 ?
N2 Fe2 N2 89.0(6) 6 . ?
N2 Fe2 N6 89.1(8) . . ?
N2 Fe2 N6 89.1(8) 6 . ?
N2 Fe2 N8 91.4(7) . . ?
N2 Fe2 N8 91.4(7) 6 . ?
N3 Fe2 N2 90.5(5) 6 . ?
N3 Fe2 N2 90.5(5) . 6 ?
N3 Fe2 N2 179.1(5) 6 6 ?
N3 Fe2 N2 179.1(5) . . ?
N3 Fe2 N3 90.0(7) 6 . ?
N3 Fe2 N6 90.2(9) . . ?
N3 Fe2 N6 90.2(9) 6 . ?
N3 Fe2 N8 89.3(7) . . ?
N3 Fe2 N8 89.3(7) 6 . ?
N6 Fe2 N8 179.3(12) . . ?
C1 N1 Fe1 159.9(13) . . ?
C2 N2 Fe2 172.4(14) . . ?
C3 N3 Fe2 178.6(14) . . ?
C4 N4 Fe1 121(3) . . ?
C8 N4 Fe1 121(2) . . ?
C8 N4 C4 118(3) . . ?
N5 N5 C9 63(2) 6_575 . ?
N5 N5 C10 53.8(14) 6_575 6_575 ?
N5 N5 C10 89.8(19) 6_575 . ?
C9 N5 C10 95(3) . 6_575 ?
C9 N5 C10 117(3) . . ?
C10 N5 C10 36(2) . 6_575 ?
C16 N6 Fe2 124(2) 6 . ?
C16 N6 Fe2 124(2) . . ?
C16 N6 C16 111(4) . 6 ?
C19 N7 C20 137(4) . . ?
C26 N8 Fe2 121(2) . . ?
C30 N8 Fe2 125(3) . . ?
C30 N8 C26 113(4) . . ?
C31 N9 C32 112(3) . 6 ?
C31 N9 C32 112(3) . . ?
C32 N9 C32 11(5) . 6 ?
Pt1 C1 Pt1A 24.4(5) . . ?
Pt1 C1 Pt1B 19.8(7) . . ?
Pt1B C1 Pt1A 44.1(9) . . ?
N1 C1 Pt1 175.8(16) . . ?
N1 C1 Pt1A 159.2(14) . . ?
N1 C1 Pt1B 156.2(16) . . ?
Pt1 C2 Pt1A 29.0(6) . . ?
Pt1 C2 Pt1B 18.0(7) . . ?
Pt1A C2 Pt1B 46.9(9) . . ?
N2 C2 Pt1 175.1(16) . . ?
N2 C2 Pt1A 146.4(15) . . ?
N2 C2 Pt1B 166.6(15) . . ?
Pt2A C3 Pt2A 35.8(13) 5_546 . ?
Pt2 C3 Pt2A 18.5(7) . 5_546 ?
Pt2 C3 Pt2A 17.3(6) . . ?
N3 C3 Pt2A 160.6(19) . 5_546 ?
N3 C3 Pt2A 163.4(19) . . ?
N3 C3 Pt2 178.0(19) . . ?
N4 C4 C5 118(4) . . ?
C4 C5 C6 124(3) . . ?
C5 C6 C9 125(3) . . ?
C7 C6 C5 111(3) . . ?
C7 C6 C9 125(3) . . ?
C6 C7 C8 125(4) . . ?
N4 C8 C7 124(3) . . ?
N5 C9 N5 54(4) . 6_575 ?
N5 C9 C6 119(3) . . ?
N5 C9 C6 119(3) 6_575 . ?
N5 C10 N5 36(2) . 6_575 ?
C10 C10 N5 90.2(19) 6_575 . ?
C10 C10 N5 53.8(14) 6_575 6_575 ?
C10 C10 C15 36.2(11) 6_575 . ?
C10 C10 C11 148.2(9) 6_575 . ?
C15 C10 N5 153(2) 6_575 . ?
C15 C10 N5 87(2) . 6_575 ?
C15 C10 N5 122(2) . . ?
C15 C10 N5 135(5) 6_575 6_575 ?
C15 C10 C10 89(4) 6_575 6_575 ?
C15 C10 C15 53(4) 6_575 . ?
C15 C10 C11 73(3) 6_575 . ?
C15 C10 C11 120.0 . . ?
C11 C10 N5 152(2) . 6_575 ?
C11 C10 N5 118(2) . . ?
C10 C15 C10 55(5) 6_575 . ?
C10 C15 C15 91(5) 6_575 6_575 ?
C10 C15 C14 155.0(14) 6_575 . ?
C10 C15 C14 120.0 . . ?
C10 C15 C14 137(5) 6_575 6_575 ?
C10 C15 C14 86.6(15) . 6_575 ?
C10 C15 C12 142.6(8) . 6_575 ?
C10 C15 C12 116(4) 6_575 6_575 ?
C10 C15 C11 73(4) 6_575 6_575 ?
C15 C15 C10 36.2 6_575 . ?
C15 C15 C14 53.0(15) 6_575 6_575 ?
C15 C15 C14 87.6 6_575 . ?
C15 C15 C12 130.6(13) 6_575 6_575 ?
C15 C15 C11 149.7(13) 6_575 6_575 ?
C14 C15 C14 34.6(15) . 6_575 ?
C14 C15 C12 81.8(7) 6_575 6_575 ?
C14 C15 C12 50.2(10) . 6_575 ?
C11 C15 C10 122.3(10) 6_575 . ?
C11 C15 C14 125.2(11) 6_575 6_575 ?
C11 C15 C14 96.15(12) 6_575 . ?
C11 C15 C12 46.0(11) 6_575 6_575 ?
C15 C14 C15 39.5(14) . 6_575 ?
C15 C14 C12 84.08(11) . 6_575 ?
C14 C14 C15 92.4 6_575 . ?
C14 C14 C15 53.0(14) 6_575 6_575 ?
C14 C14 C13 31.8 6_575 . ?
C14 C14 C12 152.0(10) 6_575 6_575 ?
C13 C14 C15 146(4) 6_575 6_575 ?
C13 C14 C15 147(2) 6_575 . ?
C13 C14 C15 120.0 . . ?
C13 C14 C15 81.9(14) . 6_575 ?
C13 C14 C14 105(5) 6_575 6_575 ?
C13 C14 C13 73(5) 6_575 . ?
C13 C14 C12 131.7(8) . 6_575 ?
C13 C14 C12 68(4) 6_575 6_575 ?
C12 C14 C15 118.6(10) 6_575 6_575 ?
C14 C13 C14 43(4) 6_575 . ?
C14 C13 C13 75(4) 6_575 6_575 ?
C14 C13 C12 82(4) 6_575 . ?
C13 C13 C14 31.8 6_575 . ?
C13 C13 C12 143.8 6_575 . ?
C12 C13 C14 120.0 . . ?
C14 C12 C15 45.8(10) 6_575 6_575 ?
C13 C12 C15 75.1(11) . 6_575 ?
C13 C12 C14 30.25(19) . 6_575 ?
C13 C12 C11 120.0 . . ?
C11 C12 C15 45.9(9) . 6_575 ?
C11 C12 C14 91.61(15) . 6_575 ?
C15 C11 C10 34.4(5) 6_575 . ?
C15 C11 C12 88.06(16) 6_575 . ?
C12 C11 C10 120.0 . . ?
N6 C16 C17 128(4) . . ?
C18 C17 C16 112(4) . . ?
C17 C18 C17 129(5) . 6 ?
C19 C18 C17 116(3) . 6 ?
C19 C18 C17 116(3) . . ?
N7 C19 C18 148(5) . . ?
N7 C20 C21 132(3) . . ?
N7 C20 C25 119(3) . . ?
C21 C20 C25 109(4) . . ?
C22 C21 C20 124(4) . . ?
C21 C22 C23 117(4) . . ?
C22 C23 C24 128(4) . . ?
C25 C24 C23 106(4) . . ?
C24 C25 C20 137(4) . . ?
N8 C26 C27 121(3) . . ?
C26 C27 C28 125(4) . . ?
C27 C28 C31 124(4) . . ?
C29 C28 C27 111(4) . . ?
C29 C28 C31 125(3) . . ?
C30 C29 C28 119(3) . . ?
N8 C30 C29 131(4) . . ?
N9 C31 C28 116(4) . . ?
C32 C32 N9 85(2) 6 . ?
C32 C32 C37 66(3) 6 6 ?
C32 C32 C37 103(2) 6 . ?
C32 C32 C33 78(3) 6 . ?
C32 C32 C33 90(7) 6 6 ?
C37 C32 N9 112(2) . . ?
C37 C32 N9 107(3) 6 . ?
C37 C32 C37 37(3) . 6 ?
C37 C32 C33 120.0 . . ?
C33 C32 N9 128(2) . . ?
C33 C32 N9 130(2) 6 . ?
C33 C32 C37 116(4) 6 6 ?
C33 C32 C37 110.1(12) . 6 ?
C33 C32 C37 118(2) 6 . ?
C33 C32 C33 12(8) 6 . ?
C32 C37 C32 11(5) . 6 ?
C32 C37 C36 99(3) 6 6 ?
C32 C37 C36 106.5(11) . 6 ?
C32 C37 C36 120.0 . . ?
C37 C37 C32 66(5) 6 6 ?
C37 C37 C32 76.9 6 . ?
C37 C37 C36 56(2) 6 6 ?
C37 C37 C36 91.2 6 . ?
C36 C37 C32 118.3(11) . 6 ?
C36 C37 C36 35(2) . 6 ?
C37 C36 C37 33(2) . 6 ?
C37 C36 C35 120.0 . . ?
C37 C36 C35 116.8(11) . 6 ?
C36 C36 C37 56(2) 6 6 ?
C36 C36 C37 88.8 6 . ?
C36 C36 C35 78.1 6 . ?
C36 C36 C35 63(4) 6 6 ?
C35 C36 C37 107.6(11) . 6 ?
C35 C36 C37 98(3) 6 6 ?
C35 C36 C35 15(4) . 6 ?
C36 C35 C36 38(3) . 6 ?
C36 C35 C34 119.6 . . ?
C35 C35 C36 63(3) 6 6 ?
C35 C35 C36 101.89(15) 6 . ?
C35 C35 C34 80.12(16) 6 . ?
C35 C35 C34 83(8) 6 6 ?
C34 C35 C36 119.1(14) 6 . ?
C34 C35 C36 112(4) 6 6 ?
C34 C35 C36 110.1(11) . 6 ?
C34 C35 C34 3(8) 6 . ?
C35 C34 C35 17(5) 6 . ?
C35 C34 C33 121.0(5) 6 6 ?
C35 C34 C33 118(2) . 6 ?
C35 C34 C33 119.5(7) 6 . ?
C34 C34 C35 97(6) 6 6 ?
C34 C34 C35 80.2(6) 6 . ?
C34 C34 C33 82(8) 6 6 ?
C34 C34 C33 94.4(6) 6 . ?
C33 C34 C35 120.75(8) . . ?
C33 C34 C33 12(8) . 6 ?
C32 C33 C32 12(5) 6 . ?
C32 C33 C34 118(2) . 6 ?
C32 C33 C34 120.9(2) 6 . ?
C32 C33 C34 120.7(11) 6 6 ?
C34 C33 C32 119.2 . . ?
C34 C33 C34 3(8) . 6 ?
C33 C33 C32 78.1(4) 6 . ?
C33 C33 C32 90(5) 6 6 ?
C33 C33 C34 85.56(8) 6 . ?
C33 C33 C34 82(8) 6 6 ?

_platon_squeeze_details          
;
;
# 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 0.250 -0.044 0.250 384 93 ' '
2 0.002 0.000 0.430 14 2 ' '
3 0.750 -0.059 0.750 384 93 ' '
4 -0.002 0.000 0.570 14 2 ' '
5 0.498 0.500 0.070 14 2 ' '
6 0.502 0.500 0.930 14 2 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.932
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1855585'
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             2018-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H55.6 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1309(6)
_cell_length_b                   14.4549(18)
_cell_length_c                   21.5843(11)
_cell_angle_alpha                104.371(7)
_cell_angle_beta                 90.005(6)
_cell_angle_gamma                92.605(9)
_cell_volume                     2152.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      64.5190
_cell_measurement_theta_min      6.3000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.10
_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  0.0878
_diffrn_reflns_av_unetI/netI     0.1564
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12955
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.085
_diffrn_reflns_theta_max         65.085
_diffrn_reflns_theta_min         4.217
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    3.00    --  -40.31  57.00  60.00   99
  2  ω   -111.00 -19.00   1.00    3.00    --  -40.31 -57.00 -90.00   92
  3  ω    -64.00  30.00   1.00    3.00    --  -40.31  38.00-150.00   94
  4  ω     56.00  83.00   1.00    3.00    --   40.31-125.00-150.00   27
  5  ω     71.00 107.00   1.00   10.00    --  100.91 -95.00-180.00   36
  6  ω     55.00 108.00   1.00   10.00    --  100.91 -95.00 -30.00   53
  7  ω     66.00 108.00   1.00   10.00    --  100.91 -95.00 120.00   42
  8  ω     30.00 127.00   1.00   10.00    --  100.91 -45.00  30.00   97
  9  ω    110.00 173.00   1.00   10.00    --  100.91  61.00-180.00   63
 10  ω     19.00 109.00   1.00   10.00    --  100.91 -95.00  30.00   90
 11  ω     44.00 124.00   1.00   10.00    --  100.91 -45.00 120.00   80
 12  ω     62.00 108.00   1.00   10.00    --  100.91 -95.00-120.00   46
 13  ω     37.00 119.00   1.00   10.00    --  100.91 -40.00-149.00   82
 14  ω     14.00 158.00   1.00   10.00    --  100.91   0.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1154390000
_diffrn_orient_matrix_UB_12      -0.0900442000
_diffrn_orient_matrix_UB_13      -0.0192059000
_diffrn_orient_matrix_UB_21      -0.1493980000
_diffrn_orient_matrix_UB_22      -0.0469564000
_diffrn_orient_matrix_UB_23      -0.0510668000
_diffrn_orient_matrix_UB_31      0.1055015000
_diffrn_orient_matrix_UB_32      0.0426251000
_diffrn_orient_matrix_UB_33      -0.0495258000
_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                2221
_reflns_number_total             7329
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.656
_refine_diff_density_min         -4.896
_refine_diff_density_rms         0.392
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.1064
_refine_ls_restrained_S_all      2.570
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.3405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N11-C24
 1.25 with sigma of 0.001
 N11-C25
 1.45 with sigma of 0.001
 C24-C21
 1.45 with sigma of 0.001
 N11A-C25A
 1.45 with sigma of 0.001
 N11A-C24A
 1.25 with sigma of 0.001
 N11B-C24B
 1.25 with sigma of 0.001
 C30A-N11A
 2.65 with sigma of 0.001
 N11A-C26A
 2.65 with sigma of 0.001
 C24A-C21A
 1.45 with sigma of 0.001
 C21A-N11A
 2.45 with sigma of 0.001
 N11A-C20A
 2.85 with sigma of 0.001
 C22A-N11A
 3.7 with sigma of 0.001
 C21B-C24B
 1.45 with sigma of 0.001
 C21B-N11B
 2.45 with sigma of 0.001
 C22B-N11B
 3.7 with sigma of 0.001
 N11B-C20B
 2.85 with sigma of 0.001
 N10-C12
 1.25 with sigma of 0.001
 N10-C13
 1.45 with sigma of 0.001
 C12-C9
 1.45 with sigma of 0.001
 N7-C11A = N7-C7A = C8A-C7A = C9A-C8A = C9A-C10A = C10A-C11A
 1.39 with sigma of 0.001
 C12A-C9A
 1.45 with sigma of 0.001
 N10A-C12A
 1.25 with sigma of 0.001
 C8A-C12A
 2.39 with sigma of 0.001
 C12A-C10A
 2.39 with sigma of 0.001
 N12-C36
 1.25 with sigma of 0.001
 N10A-C13A
 1.45 with sigma of 0.001
 C36-C34
 2.548 with sigma of 0.001
 C32-C36
 2.548 with sigma of 0.001
 C36-C33
 1.45 with sigma of 0.001
 N12-C37
 1.47 with sigma of 0.001
 N12-C42
 2.65 with sigma of 0.001
 N12-C38
 2.65 with sigma of 0.001
 N12A-C37A
 1.47 with sigma of 0.001
 N12A-C36A
 1.294 with sigma of 0.001
 C38A-N12A
 2.487 with sigma of 0.001
 N12A-C42A
 2.487 with sigma of 0.001
 C36A-C33A
 1.54 with sigma of 0.001
 C36A-C34A
 2.548 with sigma of 0.001
 C36A-C32A
 2.548 with sigma of 0.001
3. Restrained atomic chiral volume
 C25A
 fixed at 0 with sigma of 0.001
 C13A
 fixed at 0 with sigma of 0.001
 C33
 fixed at 0 with sigma of 0.00001
 C37
 fixed at 0 with sigma of 0.00001
 C37A
 fixed at 0 with sigma of 0.0001
 N9
 fixed at 0 with sigma of 0.0001
4. Restrained planarity
 C7A, C8A, N7, C9A, C10A, C11A, C12A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Pt1B) \\sim Ueq, Uanis(Pt1) \\sim Ueq, Uanis(Pt1A) \\sim Ueq, Uanis(Pt2)
\\sim Ueq, Uanis(Pt2A) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(N0AA) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C21B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(N11B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C27B) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq, Uanis(N10A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N00E) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19) =
Uanis(N11) = Uanis(C24) = Uanis(C25) = Uanis(C30) = Uanis(C29) = Uanis(C28) =
Uanis(C27) = Uanis(C26)
Uanis(N8) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) =
Uanis(C24) = Uanis(N11) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) =
Uanis(C29) = Uanis(C30)
Uanis(N11) = Uanis(C24) = Uanis(C25) = Uanis(C30) = Uanis(C29) = Uanis(C28) =
Uanis(C27) = Uanis(C26) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) =
Uanis(C19) = Uanis(N8)
Uanis(C24A) = Uanis(C23A) = Uanis(C22A) = Uanis(C21A) = Uanis(C20A) =
Uanis(C19A) = Uanis(N00E) = Uanis(N11A) = Uanis(C25A) = Uanis(C30A) =
Uanis(C29A) = Uanis(C28A) = Uanis(C27A) = Uanis(C26A)
Uanis(Pt2A) = Uanis(Pt2) = Uanis(C3) = Uanis(N3) = Uanis(Fe2) = Uanis(N5) =
Uanis(C5) = Uanis(N6) = Uanis(C6) = Uanis(N2) = Uanis(C2) = Uanis(Pt1A) =
Uanis(Pt1) = Uanis(Pt1B) = Uanis(Fe1) = Uanis(N1) = Uanis(C2AA) = Uanis(C1) =
Uanis(N4)
Uanis(C25B) = Uanis(C30B) = Uanis(C29B) = Uanis(C28B) = Uanis(C27B) =
Uanis(C26B) = Uanis(N11B) = Uanis(C21B) = Uanis(C20B) = Uanis(C19B) =
Uanis(N0AA) = Uanis(C23B) = Uanis(C22B) = Uanis(C24B)
Uanis(C11) = Uanis(N7) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) =
Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) =
Uanis(C18)
Uanis(N7) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) =
Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) =
Uanis(C18) = Uanis(N10)
Uanis(C9A) = Uanis(C8A) = Uanis(C7A) = Uanis(C11A) = Uanis(C10A) = Uanis(C16A)
= Uanis(C17A) = Uanis(C18A) = Uanis(C13A) = Uanis(C14A) = Uanis(C15A) =
Uanis(N10A) = Uanis(C12A)
Uanis(N10) = Uanis(N10A) = Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(N7) =
Uanis(C11) = Uanis(C10) = Uanis(C11A) = Uanis(C7A) = Uanis(C16A) = Uanis(C17A)
= Uanis(C18A) = Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C9A) =
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) =
Uanis(C12) = Uanis(C10A) = Uanis(C8A) = Uanis(C12A)
Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(N9A) = Uanis(C31) = Uanis(C32) =
Uanis(N12) = Uanis(C37) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39) =
Uanis(C38) = Uanis(C36)
Uanis(N9) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(N12) =
Uanis(C37) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39) = Uanis(C38)
Uanis(N9) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(N12) =
Uanis(C37) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39) = Uanis(C38) =
Uanis(C36)
Uanis(N9) = Uanis(C31A) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A) = Uanis(C35A)
= Uanis(C36A) = Uanis(N12A) = Uanis(C37A) = Uanis(C38A) = Uanis(C39A) =
Uanis(C40A) = Uanis(C41A) = Uanis(C42A)
6. Others
 Fixed Sof: Pt1(0.7) Pt1A(0.05) Pt1B(0.25) Pt2(0.45) Pt2A(0.05) N8(0.5)
 C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5) C20(0.5) H20(0.5) C19(0.5)
 H19(0.5) N9(0.2) C31A(0.2) H31A(0.2) C32A(0.2) H32A(0.2) C33A(0.2) C34A(0.2)
 C35A(0.2) N10(0.6) N10A(0.4) N11(0.5) N11A(0.3) N11B(0.2) N12(0.8) N12A(0.2)
 C7A(0.4) H7A(0.4) C8A(0.4) H8A(0.4) C9(0.6) C8(0.6) C7(0.6) H7(0.6) C11(0.6)
 H11(0.6) C10(0.6) H10(0.6) C9A(0.4) C10A(0.4) H10A(0.4) C11A(0.4) H11A(0.4)
 C12(0.6) C12A(0.4) H12A(0.4) C13(0.6) C14(0.6) H14(0.6) C15(0.6) H15(0.6)
 C16(0.6) H16(0.6) C17(0.6) H17(0.6) C18(0.6) H18(0.6) C16A(0.4) H16A(0.4)
 C17A(0.4) H17A(0.4) C18A(0.4) H18A(0.4) C13A(0.4) C14A(0.4) H14A(0.4)
 C15A(0.4) H15A(0.4) C21B(0.2) C20B(0.2) H20B(0.2) C19B(0.2) H19B(0.2)
 N0AA(0.2) C23B(0.2) H23B(0.2) C22B(0.2) H22B(0.2) C23A(0.3) H23A(0.3)
 C22A(0.3) H22A(0.3) C21A(0.3) C20A(0.3) H20A(0.3) C19A(0.3) H19A(0.3)
 N00E(0.3) C24(0.5) H24(0.5) C24A(0.3) H24A(0.3) C24B(0.2) H24B(0.2) C25(0.5)
 C30(0.5) H30(0.5) C29(0.5) H29(0.5) C28(0.5) H28(0.5) C27(0.5) H27(0.5)
 C26(0.5) H26(0.5) C25A(0.3) C30A(0.3) H30A(0.3) C29A(0.3) H29A(0.3) C28A(0.3)
 H28A(0.3) C27A(0.3) H27A(0.3) C26A(0.3) H26A(0.3) C25B(0.2) C30B(0.2)
 H30B(0.2) C29B(0.2) H29B(0.2) C28B(0.2) H28B(0.2) C27B(0.2) H27B(0.2)
 C26B(0.2) H26B(0.2) C33(0.8) C34(0.8) H34(0.8) C35(0.8) H35(0.8) N9A(0.8)
 C31(0.8) H31(0.8) C32(0.8) H32(0.8) C36(0.8) H36(0.8) C36A(0.2) C37(0.8)
 C42(0.8) H42(0.8) C41(0.8) H41(0.8) C40(0.8) H40(0.8) C39(0.8) H39(0.8)
 C38(0.8) H38(0.8) C37A(0.2) C38A(0.2) C39A(0.2) H39A(0.2) C40A(0.2) H40A(0.2)
 C41A(0.2) H41A(0.2) C42A(0.2)
7.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C20(H20), C19(H19), C31A(H31A), C32A(H32A), C7A(H7A),
 C8A(H8A), C7(H7), C11(H11), C10(H10), C10A(H10A), C11A(H11A), C12A(H12A),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C16A(H16A), C17A(H17A),
 C18A(H18A), C14A(H14A), C15A(H15A), C20B(H20B), C19B(H19B), C23B(H23B),
 C22B(H22B), C23A(H23A), C22A(H22A), C20A(H20A), C19A(H19A), C24(H24),
 C24A(H24A), C24B(H24B), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26),
 C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A), C26A(H26A), C30B(H30B),
 C29B(H29B), C28B(H28B), C27B(H27B), C26B(H26B), C34(H34), C35(H35), C31(H31),
 C32(H32), C36(H36), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
 C39A(H39A), C40A(H40A), C41A(H41A)
7.b Fitted hexagon refined as free rotating group:
 N8(C23,C22,C21,C20,C19), N9(C31A,C32A,C33A,C34A,C35A), C9(C8,C7,N7,C11,C10),
 C13(C14,C15,C16,C17,C18), C16A(C17A,C18A,C13A,C14A,C15A), C21B(C20B,C19B,N0AA,
 C23B,C22B), C23A(C22A,C21A,C20A,C19A,N00E), C25(C30,C29,C28,C27,C26),
 C25A(C30A,C29A,C28A,C27A,C26A), C25B(C30B,C29B,C28B,C27B,C26B), C33(C34,C35,
 N9A,C31,C32), C37(C42,C41,C40,C39,C38), C37A(C38A,C39A,C40A,C41A,C42A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5048(3) 0.49484(15) 0.33209(10) 0.0290(4) Uani 0.7 1 d . U . A 1
Pt1A Pt 0.476(2) 0.4430(18) 0.3232(9) 0.0290(4) Uani 0.05 1 d . U . A 2
Pt1B Pt 0.4929(8) 0.5240(4) 0.3374(3) 0.0290(4) Uani 0.25 1 d . U . A -1
Pt2 Pt 1.5000 0.5000 0.0000 0.0290(4) Uani 0.9 2 d S TU P B 1
Pt2A Pt 1.501(2) 0.4401(17) -0.0111(8) 0.0290(4) Uani 0.05 1 d . U . B -1
Fe1 Fe 0.0000 0.5000 0.5000 0.0290(4) Uani 1 2 d S T P . .
Fe2 Fe 0.9994(4) 0.5006(3) 0.16533(9) 0.0290(4) Uani 1 1 d . . . . .
N1 N 0.203(2) 0.5041(14) 0.4332(8) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.814(2) 0.4995(14) 0.2287(8) 0.0290(4) Uani 1 1 d . . . . .
N3 N 1.183(2) 0.5094(14) 0.1079(8) 0.0290(4) Uani 1 1 d . . . . .
C2AA C 0.298(3) 0.5013(17) 0.5966(9) 0.0290(4) Uani 1 1 d . . . . .
N5 N 0.806(2) 0.5043(14) 0.1025(8) 0.0290(4) Uani 1 1 d . . . . .
N6 N 1.191(2) 0.5058(14) 0.2324(8) 0.0290(4) Uani 1 1 d . . . . .
N8 N 1.021(4) 0.6412(11) 0.1922(15) 0.055(3) Uani 0.5 1 d . . . C 1
C23 C 1.189(3) 0.6892(16) 0.2167(16) 0.055(3) Uani 0.5 1 d G . . C 1
H23 H 1.2933 0.6549 0.2208 0.066 Uiso 0.5 1 calc R . . C 1
C22 C 1.200(3) 0.7886(17) 0.2350(16) 0.055(3) Uani 0.5 1 d G . . C 1
H22 H 1.3123 0.8207 0.2513 0.066 Uiso 0.5 1 calc R . . C 1
C21 C 1.044(4) 0.8399(11) 0.2288(17) 0.055(3) Uani 0.5 1 d DG . . C 1
C20 C 0.876(3) 0.7918(17) 0.2043(17) 0.055(3) Uani 0.5 1 d G . . C 1
H20 H 0.7719 0.8261 0.2002 0.066 Uiso 0.5 1 calc R . . C 1
C19 C 0.865(3) 0.6925(18) 0.1860(16) 0.055(3) Uani 0.5 1 d G . . C 1
H19 H 0.7528 0.6603 0.1697 0.066 Uiso 0.5 1 calc R . . C 1
N9 N 1.0299(12) 0.3592(5) 0.14408(10) 0.116(5) Uani 0.2 1 d . . . C 2
C31A C 0.9131(14) 0.2781(6) 0.1214(4) 0.116(5) Uani 0.2 1 d G . . C 2
H31A H 0.7873 0.2844 0.1127 0.139 Uiso 0.2 1 calc R . . C 2
C32A C 0.9844(18) 0.1878(5) 0.1119(2) 0.116(5) Uani 0.2 1 d DG . . C 2
H32A H 0.9062 0.1336 0.0967 0.139 Uiso 0.2 1 calc R . . C 2
C33A C 1.1724(18) 0.1785(6) 0.1250(6) 0.116(5) Uani 0.2 1 d DG . . C 2
C34A C 1.2893(15) 0.2596(8) 0.1477(9) 0.116(5) Uani 0.2 1 d DG . . C 2
C35A C 1.2180(14) 0.3499(7) 0.1572(7) 0.116(5) Uani 0.2 1 d G . . C 2
N10 N -0.206(4) 0.9489(15) 0.581(2) 0.090(3) Uani 0.6 1 d D U . D 1
N10A N 0.116(7) 1.0120(13) 0.568(2) 0.090(3) Uani 0.4 1 d D U . D -1
N11 N 0.906(3) 1.0005(11) 0.251(2) 0.055(3) Uani 0.5 1 d D . . C 1
N11A N 0.6253(19) 0.9536(10) 0.2156(10) 0.055(3) Uani 0.3 1 d D . . C 2
N11B N 1.080(5) 0.9946(10) 0.269(2) 0.027(4) Uani 0.2 1 d D U . C -1
N12 N 1.0883(13) 0.0047(4) 0.08243(9) 0.116(5) Uani 0.8 1 d D . . C 1
N12A N 1.4058(3) 0.0485(7) 0.0863(3) 0.116(5) Uani 0.2 1 d D . . C 2
C1 C 0.321(3) 0.5014(17) 0.3928(9) 0.0290(4) Uani 1 1 d . . . . .
C2 C 0.696(3) 0.5002(17) 0.2694(9) 0.0290(4) Uani 1 1 d . . . . .
C3 C 1.297(3) 0.5076(17) 0.0691(9) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.188(2) 0.5131(14) 0.5641(8) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.703(3) 0.4910(17) 0.0631(9) 0.0290(4) Uani 1 1 d . . . . .
C6 C 1.312(3) 0.5012(17) 0.2707(9) 0.0290(4) Uani 1 1 d . . . . .
C7A C 0.017(7) 0.6907(12) 0.5888(9) 0.090(3) Uani 0.4 1 d D U . D -1
H7A H 0.0136 0.6542 0.6188 0.108 Uiso 0.4 1 calc R . . D -1
C8A C 0.028(8) 0.7898(11) 0.6102(9) 0.090(3) Uani 0.4 1 d D U . D -1
H8A H 0.0342 0.8227 0.6531 0.108 Uiso 0.4 1 calc R . . D -1
C9 C 0.032(5) 0.8430(12) 0.5558(9) 0.090(3) Uani 0.6 1 d D U . D 1
C8 C -0.142(4) 0.794(2) 0.5476(15) 0.090(3) Uani 0.6 1 d G U . D 1
C7 C -0.153(3) 0.695(2) 0.5318(15) 0.090(3) Uani 0.6 1 d G U . D 1
H7 H -0.2701 0.6623 0.5263 0.108 Uiso 0.6 1 calc R . . D 1
N7 N 0.010(4) 0.6443(12) 0.5242(8) 0.090(3) Uani 1 1 d DG U . . .
C11 C 0.184(3) 0.6930(17) 0.5324(14) 0.090(3) Uani 0.6 1 d G U . D 1
H11 H 0.2931 0.6591 0.5273 0.108 Uiso 0.6 1 calc R . . D 1
C10 C 0.195(4) 0.7923(18) 0.5482(15) 0.090(3) Uani 0.6 1 d G U . D 1
H10 H 0.3120 0.8249 0.5537 0.108 Uiso 0.6 1 calc R . . D 1
C9A C 0.031(8) 0.8337(8) 0.5598(8) 0.090(3) Uani 0.4 1 d D U . D -1
C10A C 0.023(9) 0.7950(12) 0.4940(8) 0.090(3) Uani 0.4 1 d D U . D -1
H10A H 0.0198 0.8316 0.4642 0.108 Uiso 0.4 1 calc R . . D -1
C11A C 0.020(9) 0.6957(12) 0.4777(10) 0.090(3) Uani 0.4 1 d D U . D -1
H11A H 0.0260 0.6631 0.4348 0.108 Uiso 0.4 1 calc R . . D -1
C12 C -0.046(4) 0.9348(17) 0.558(2) 0.090(3) Uani 0.6 1 d D U . D 1
C12A C 0.045(7) 0.9373(8) 0.5789(10) 0.090(3) Uani 0.4 1 d D U . D -1
H12A H -0.0316 0.9561 0.6143 0.108 Uiso 0.4 1 calc R . . D -1
C13 C -0.211(6) 1.0494(14) 0.5822(17) 0.090(3) Uani 0.6 1 d D U . D 1
C14 C -0.032(5) 1.085(3) 0.6040(18) 0.090(3) Uani 0.6 1 d G U . D 1
H14 H 0.0627 1.0435 0.6046 0.108 Uiso 0.6 1 calc R . . D 1
C15 C 0.004(4) 1.183(3) 0.625(2) 0.090(3) Uani 0.6 1 d G U . D 1
H15 H 0.1236 1.2072 0.6396 0.108 Uiso 0.6 1 calc R . . D 1
C16 C -0.138(6) 1.2456(16) 0.624(2) 0.090(3) Uani 0.6 1 d G U . D 1
H16 H -0.1138 1.3113 0.6382 0.108 Uiso 0.6 1 calc R . . D 1
C17 C -0.317(5) 1.210(2) 0.6023(18) 0.090(3) Uani 0.6 1 d G U . D 1
H17 H -0.4120 1.2516 0.6017 0.108 Uiso 0.6 1 calc R . . D 1
C18 C -0.353(4) 1.112(2) 0.5813(17) 0.090(3) Uani 0.6 1 d G U . D 1
H18 H -0.4729 1.0878 0.5667 0.108 Uiso 0.6 1 calc R . . D 1
C16A C 0.091(8) 1.3080(17) 0.644(2) 0.090(3) Uani 0.4 1 d . U . D -1
H16A H 0.0944 1.3742 0.6592 0.108 Uiso 0.4 1 calc R . . D -1
C17A C -0.078(6) 1.259(3) 0.623(3) 0.090(3) Uani 0.4 1 d G U . D -1
H17A H -0.1873 1.2916 0.6234 0.108 Uiso 0.4 1 calc R . . D -1
C18A C -0.084(7) 1.160(3) 0.600(3) 0.090(3) Uani 0.4 1 d G U . D -1
H18A H -0.1967 1.1265 0.5859 0.108 Uiso 0.4 1 calc R . . D -1
C13A C 0.079(8) 1.1102(18) 0.599(3) 0.090(3) Uani 0.4 1 d DG U . D -1
C14A C 0.248(7) 1.160(3) 0.621(3) 0.090(3) Uani 0.4 1 d G U . D -1
H14A H 0.3572 1.1266 0.6201 0.108 Uiso 0.4 1 calc R . . D -1
C15A C 0.254(6) 1.259(3) 0.643(2) 0.090(3) Uani 0.4 1 d G U . D -1
H15A H 0.3667 1.2917 0.6576 0.108 Uiso 0.4 1 calc R . . D -1
C21B C 1.188(4) 0.8329(10) 0.2260(14) 0.027(4) Uani 0.2 1 d D U . C -1
C20B C 1.037(5) 0.7929(12) 0.2528(18) 0.027(4) Uani 0.2 1 d DG U . C -1
H20B H 0.9571 0.8322 0.2803 0.032 Uiso 0.2 1 calc R . . C -1
C19B C 1.007(6) 0.6942(13) 0.238(3) 0.027(4) Uani 0.2 1 d G U . C -1
H19B H 0.9059 0.6675 0.2564 0.032 Uiso 0.2 1 calc R . . C -1
N0AA N 1.127(6) 0.6355(9) 0.197(2) 0.027(4) Uani 0.2 1 d G U . C -1
C23B C 1.277(6) 0.6755(14) 0.171(2) 0.027(4) Uani 0.2 1 d G U . C -1
H23B H 1.3575 0.6362 0.1430 0.032 Uiso 0.2 1 calc R . . C -1
C22B C 1.308(5) 0.7742(15) 0.185(2) 0.027(4) Uani 0.2 1 d DG U . C -1
H22B H 1.4087 0.8009 0.1669 0.032 Uiso 0.2 1 calc R . . C -1
C23A C 1.076(3) 0.7062(12) 0.190(2) 0.055(3) Uani 0.3 1 d . . . C 2
H23A H 1.1985 0.6876 0.1823 0.066 Uiso 0.3 1 calc R . . C 2
C22A C 1.035(2) 0.8018(11) 0.199(2) 0.055(3) Uani 0.3 1 d DG . . C 2
H22A H 1.1307 0.8471 0.1977 0.066 Uiso 0.3 1 calc R . . C 2
C21A C 0.8517(19) 0.8296(9) 0.2107(14) 0.055(3) Uani 0.3 1 d DG . . C 2
C20A C 0.709(2) 0.7618(13) 0.213(2) 0.055(3) Uani 0.3 1 d DG . . C 2
H20A H 0.5862 0.7804 0.2206 0.066 Uiso 0.3 1 calc R . . C 2
C19A C 0.750(3) 0.6662(13) 0.204(3) 0.055(3) Uani 0.3 1 d G . . C 2
H19A H 0.6540 0.6209 0.2053 0.066 Uiso 0.3 1 calc R . . C 2
N00E N 0.933(3) 0.6384(11) 0.192(2) 0.055(3) Uani 0.3 1 d G . . C 2
C24 C 1.034(4) 0.9422(12) 0.238(3) 0.055(3) Uani 0.5 1 d D . . C 1
H24 H 1.1491 0.9716 0.2322 0.066 Uiso 0.5 1 calc R . . C 1
C24A C 0.783(3) 0.9254(10) 0.225(3) 0.055(3) Uani 0.3 1 d D . . C 2
H24A H 0.8710 0.9736 0.2444 0.066 Uiso 0.3 1 calc R . . C 2
C24B C 1.178(6) 0.9349(11) 0.233(2) 0.027(4) Uani 0.2 1 d D U . C -1
H24B H 1.2565 0.9599 0.2060 0.032 Uiso 0.2 1 calc R . . C -1
C25 C 0.916(4) 1.1040(11) 0.2650(18) 0.055(3) Uani 0.5 1 d D . . C 1
C30 C 1.081(3) 1.1605(17) 0.2795(19) 0.055(3) Uani 0.5 1 d G . . C 1
H30 H 1.1949 1.1320 0.2805 0.066 Uiso 0.5 1 calc R . . C 1
C29 C 1.075(3) 1.2594(16) 0.2926(19) 0.055(3) Uani 0.5 1 d G . . C 1
H29 H 1.1857 1.2972 0.3023 0.066 Uiso 0.5 1 calc R . . C 1
C28 C 0.905(4) 1.3020(11) 0.2911(18) 0.055(3) Uani 0.5 1 d G . . C 1
H28 H 0.9013 1.3682 0.2999 0.066 Uiso 0.5 1 calc R . . C 1
C27 C 0.740(3) 1.2455(18) 0.2766(18) 0.055(3) Uani 0.5 1 d G . . C 1
H27 H 0.6262 1.2739 0.2756 0.066 Uiso 0.5 1 calc R . . C 1
C26 C 0.746(3) 1.1465(17) 0.2635(18) 0.055(3) Uani 0.5 1 d G . . C 1
H26 H 0.6353 1.1088 0.2538 0.066 Uiso 0.5 1 calc R . . C 1
C25A C 0.5773(18) 1.0419(11) 0.2760(9) 0.055(3) Uani 0.3 1 d D . . C 2
C30A C 0.612(4) 1.1357(10) 0.2722(13) 0.055(3) Uani 0.3 1 d DG . . C 2
H30A H 0.6629 1.1482 0.2353 0.066 Uiso 0.3 1 calc R . . C 2
C29A C 0.571(5) 1.2110(13) 0.3237(16) 0.055(3) Uani 0.3 1 d G . . C 2
H29A H 0.5947 1.2738 0.3212 0.066 Uiso 0.3 1 calc R . . C 2
C28A C 0.495(4) 1.192(2) 0.3790(13) 0.055(3) Uani 0.3 1 d G . . C 2
H28A H 0.4681 1.2427 0.4134 0.066 Uiso 0.3 1 calc R . . C 2
C27A C 0.461(4) 1.099(3) 0.3827(10) 0.055(3) Uani 0.3 1 d G . . C 2
H27A H 0.4099 1.0861 0.4197 0.066 Uiso 0.3 1 calc R . . C 2
C26A C 0.501(3) 1.0233(19) 0.3312(10) 0.055(3) Uani 0.3 1 d DG . . C 2
H26A H 0.4781 0.9605 0.3337 0.066 Uiso 0.3 1 calc R . . C 2
C25B C 1.082(8) 1.099(3) 0.281(3) 0.027(4) Uani 0.2 1 d . U . C -1
C30B C 1.250(6) 1.151(4) 0.300(3) 0.027(4) Uani 0.2 1 d G U . C -1
H30B H 1.3580 1.1199 0.3043 0.032 Uiso 0.2 1 calc R . . C -1
C29B C 1.256(6) 1.250(4) 0.311(3) 0.027(4) Uani 0.2 1 d G U . C -1
H29B H 1.3683 1.2853 0.3234 0.032 Uiso 0.2 1 calc R . . C -1
C28B C 1.094(8) 1.297(3) 0.304(3) 0.027(4) Uani 0.2 1 d G U . C -1
H28B H 1.0983 1.3634 0.3118 0.032 Uiso 0.2 1 calc R . . C -1
C27B C 0.926(6) 1.245(4) 0.286(3) 0.027(4) Uani 0.2 1 d G U . C -1
H27B H 0.8180 1.2761 0.2810 0.032 Uiso 0.2 1 calc R . . C -1
C26B C 0.920(6) 1.146(4) 0.274(3) 0.027(4) Uani 0.2 1 d G U . C -1
H26B H 0.8076 1.1108 0.2619 0.032 Uiso 0.2 1 calc R . . C -1
C33 C 0.9581(11) 0.1539(4) 0.11157(9) 0.116(5) Uani 0.8 1 d D . . C 1
C34 C 1.1319(13) 0.1990(6) 0.1066(10) 0.116(5) Uani 0.8 1 d DG . . C 1
H34 H 1.2358 0.1627 0.0935 0.139 Uiso 0.8 1 calc R . . C 1
C35 C 1.150(2) 0.2982(7) 0.1211(11) 0.116(5) Uani 0.8 1 d G . . C 1
H35 H 1.2666 0.3283 0.1178 0.139 Uiso 0.8 1 calc R . . C 1
N9A N 0.995(3) 0.3524(4) 0.1407(2) 0.116(5) Uani 0.8 1 d G . . C 1
C31 C 0.821(3) 0.3073(6) 0.1456(9) 0.116(5) Uani 0.8 1 d G . . C 1
H31 H 0.7174 0.3436 0.1587 0.139 Uiso 0.8 1 calc R . . C 1
C32 C 0.8028(17) 0.2081(6) 0.1311(9) 0.116(5) Uani 0.8 1 d DG . . C 1
H32 H 0.6866 0.1780 0.1344 0.139 Uiso 0.8 1 calc R . . C 1
C36 C 0.9380(11) 0.0461(4) 0.09576(9) 0.116(5) Uani 0.8 1 d D . . C 1
H36 H 0.8230 0.0131 0.0959 0.139 Uiso 0.8 1 calc R . . C 1
C36A C 1.2517(18) 0.0780(7) 0.1145(12) 0.116(5) Uani 0.2 1 d D . . C 2
C37 C 1.0852(17) -0.1114(4) 0.06315(9) 0.116(5) Uani 0.8 1 d D . . C 1
C42 C 0.915(2) -0.1639(8) 0.0549(9) 0.116(5) Uani 0.8 1 d DG . . C 1
H42 H 0.8027 -0.1326 0.0604 0.139 Uiso 0.8 1 calc R . . C 1
C41 C 0.912(4) -0.2633(7) 0.0384(9) 0.116(5) Uani 0.8 1 d G . . C 1
H41 H 0.7982 -0.2984 0.0328 0.139 Uiso 0.8 1 calc R . . C 1
C40 C 1.080(4) -0.3101(4) 0.0302(2) 0.116(5) Uani 0.8 1 d G . . C 1
H40 H 1.0780 -0.3765 0.0191 0.139 Uiso 0.8 1 calc R . . C 1
C39 C 1.250(4) -0.2575(8) 0.0385(10) 0.116(5) Uani 0.8 1 d G . . C 1
H39 H 1.3623 -0.2888 0.0330 0.139 Uiso 0.8 1 calc R . . C 1
C38 C 1.253(2) -0.1582(8) 0.0549(10) 0.116(5) Uani 0.8 1 d DG . . C 1
H38 H 1.3668 -0.1231 0.0605 0.139 Uiso 0.8 1 calc R . . C 1
C37A C 1.4561(3) -0.0518(7) 0.0610(3) 0.116(5) Uani 0.2 1 d D . . C 2
C38A C 1.4413(6) -0.1156(8) 0.0996(5) 0.116(5) Uani 0.2 1 d DG . . C 2
C39A C 1.4887(7) -0.2100(8) 0.0758(8) 0.116(5) Uani 0.2 1 d G . . C 2
H39A H 1.4788 -0.2527 0.1017 0.139 Uiso 0.2 1 calc R . . C 2
C40A C 1.5508(8) -0.2405(7) 0.0133(9) 0.116(5) Uani 0.2 1 d G . . C 2
H40A H 1.5825 -0.3036 -0.0026 0.139 Uiso 0.2 1 calc R . . C 2
C41A C 1.5655(10) -0.1766(9) -0.0253(6) 0.116(5) Uani 0.2 1 d G . . C 2
H41A H 1.6071 -0.1970 -0.0671 0.139 Uiso 0.2 1 calc R . . C 2
C42A C 1.5182(7) -0.0823(9) -0.0015(4) 0.116(5) Uani 0.2 1 d DG . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2AA 2.075(19) 2_666 ?
Pt1 C1 1.84(2) . ?
Pt1 C2 1.93(2) . ?
Pt1 C6 1.933(19) 1_455 ?
Pt1A C2AA 2.33(3) 2_666 ?
Pt1A C1 1.91(3) . ?
Pt1A C2 2.20(3) . ?
Pt1A C6 1.98(3) 1_455 ?
Pt1B C1 1.79(2) . ?
Pt1B C2 2.04(2) . ?
Pt2 Pt2A 0.84(2) . ?
Pt2 C3 2.068(18) . ?
Pt2 C3 2.068(18) 2_865 ?
Pt2 C5 2.018(18) 1_655 ?
Pt2 C5 2.018(18) 2_765 ?
Pt2A C3 2.32(3) . ?
Fe1 N1 2.054(16) 2_566 ?
Fe1 N1 2.054(16) . ?
Fe1 N4 1.896(16) . ?
Fe1 N4 1.896(16) 2_566 ?
Fe1 N7 2.018(16) 2_566 ?
Fe1 N7 2.018(16) . ?
Fe2 N2 1.904(16) . ?
Fe2 N3 1.828(16) . ?
Fe2 N5 1.947(16) . ?
Fe2 N6 1.979(16) . ?
Fe2 N8 1.969(16) . ?
Fe2 N9 2.003(9) . ?
Fe2 N0AA 2.07(2) . ?
Fe2 N00E 2.011(15) . ?
Fe2 N9A 2.074(7) . ?
N1 C1 1.21(3) . ?
N2 C2 1.22(3) . ?
N3 C3 1.16(3) . ?
C2AA Pt1 2.075(19) 2_666 ?
C2AA Pt1A 2.33(3) 2_666 ?
C2AA N4 1.10(2) . ?
N5 C5 1.10(3) . ?
N6 C6 1.20(3) . ?
N8 C23 1.3900 . ?
N8 C19 1.3900 . ?
N8 C19B 1.11(5) . ?
N8 N0AA 0.77(5) . ?
N8 C23B 1.96(5) . ?
C23 C22 1.3900 . ?
C23 C21B 2.04(3) . ?
C23 C20B 1.89(3) . ?
C23 C19B 1.38(4) . ?
C23 N0AA 0.88(4) . ?
C23 C23B 1.16(5) . ?
C23 C22B 1.74(4) . ?
C22 C21 1.3900 . ?
C22 C21B 0.72(3) . ?
C22 C20B 1.22(4) . ?
C22 C19B 1.91(3) . ?
C22 C23B 1.97(4) . ?
C22 C22B 1.31(5) . ?
C21 C20 1.3900 . ?
C21 C21B 1.04(4) . ?
C21 C20B 0.95(4) . ?
C21 C24 1.4500(10) . ?
C21 C24B 1.62(4) . ?
C20 C19 1.3900 . ?
C20 C20B 1.55(5) . ?
C20 C19B 2.01(5) . ?
C19 C19B 1.51(6) . ?
N9 C31A 1.3900 . ?
N9 C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A C36A 1.5465 . ?
C34A C35A 1.3900 . ?
N10 C12 1.2500(11) . ?
N10 C12A 1.80(6) . ?
N10 C13 1.4501(11) . ?
N10A C12 1.55(4) . ?
N10A C12A 1.2500(11) . ?
N10A C14 1.60(4) . ?
N10A C13A 1.4500(11) . ?
N11 N11B 1.32(5) . ?
N11 C24 1.2500(11) . ?
N11 C25 1.4500(10) . ?
N11 C25B 1.84(5) . ?
N11A C24A 1.2500(11) . ?
N11A C25A 1.6308 . ?
N11B C24 0.93(5) . ?
N11B C24B 1.2500(10) . ?
N11B C25B 1.47(4) . ?
N12 C36 1.2500(10) . ?
N12 C37 1.6249 . ?
N12A C36A 1.2940(10) . ?
N12A C37A 1.4768 . ?
C5 Pt2 2.018(18) 1_455 ?
C6 Pt1 1.933(19) 1_655 ?
C6 Pt1A 1.98(3) 1_655 ?
C7A C8A 1.3900(11) . ?
C7A C7 1.74(4) . ?
C7A N7 1.3900(10) . ?
C7A C11 1.71(4) . ?
C8A C9 1.56(3) . ?
C8A C8 1.83(5) . ?
C8A C10 1.80(5) . ?
C8A C9A 1.3900(10) . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C9 C10A 1.34(2) . ?
C9 C12 1.4500(10) . ?
C9 C12A 1.330(19) . ?
C8 C7 1.3900 . ?
C8 C9A 1.33(7) . ?
C8 C10A 1.65(6) . ?
C7 N7 1.3900 . ?
C7 C11A 1.70(5) . ?
N7 C11 1.3900 . ?
N7 C11A 1.3900(11) . ?
C11 C10 1.3900 . ?
C11 C11A 1.67(5) . ?
C10 C9A 1.34(7) . ?
C10 C10A 1.70(6) . ?
C9A C10A 1.3900(10) . ?
C9A C12 1.59(3) . ?
C9A C12A 1.4500(11) . ?
C10A C11A 1.3900(11) . ?
C12 C12A 0.77(6) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C18A 1.75(5) . ?
C14 C15 1.3900 . ?
C14 C18A 1.17(6) . ?
C14 C13A 0.88(7) . ?
C15 C16 1.3900 . ?
C15 C16A 1.83(5) . ?
C15 C17A 1.27(6) . ?
C15 C18A 0.83(6) . ?
C15 C13A 1.21(5) . ?
C15 C14A 1.79(5) . ?
C15 C15A 2.03(5) . ?
C16 C17 1.3900 . ?
C16 C16A 1.83(6) . ?
C16 C18A 1.30(6) . ?
C17 C18 1.3900 . ?
C17 C17A 1.82(6) . ?
C17 C18A 1.84(6) . ?
C18 C18A 2.02(5) . ?
C16A C17A 1.3900(10) . ?
C16A C15A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C13A 1.3900 . ?
C13A C14A 1.3900(11) . ?
C14A C15A 1.3900 . ?
C21B C20B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C24 1.93(2) . ?
C21B C24B 1.4500(11) . ?
C20B C19B 1.3900 . ?
C19B N0AA 1.3900 . ?
N0AA C23B 1.3900 . ?
C23B C22B 1.3900 . ?
C23A C22A 1.3900 . ?
C23A N00E 1.3900 . ?
C22A C21A 1.3900 . ?
C21A C20A 1.3900 . ?
C21A C24A 1.4500(10) . ?
C20A C19A 1.3900 . ?
C19A N00E 1.3900 . ?
C24 C24B 1.04(5) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C25 C25B 1.24(7) . ?
C25 C27B 1.97(5) . ?
C25 C26B 0.59(5) . ?
C30 C29 1.3900 . ?
C30 C25B 0.90(4) . ?
C30 C30B 1.30(5) . ?
C30 C29B 1.77(5) . ?
C30 C28B 1.91(4) . ?
C30 C27B 1.66(4) . ?
C30 C26B 1.16(5) . ?
C29 C28 1.3900 . ?
C29 C29B 1.37(6) . ?
C29 C28B 0.55(5) . ?
C29 C27B 1.08(6) . ?
C29 C26B 1.90(5) . ?
C28 C27 1.3900 . ?
C28 C28B 1.39(7) . ?
C28 C27B 0.83(5) . ?
C27 C26 1.3900 . ?
C27 C27B 1.34(5) . ?
C27 C26B 1.96(6) . ?
C26 C27B 1.84(6) . ?
C26 C26B 1.27(5) . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C30A C29A 1.3900 . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C25B C30B 1.3900 . ?
C25B C26B 1.3900 . ?
C30B C29B 1.3900 . ?
C29B C28B 1.3900 . ?
C28B C27B 1.3900 . ?
C27B C26B 1.3900 . ?
C33 C34 1.3900 . ?
C33 C32 1.3900 . ?
C33 C36 1.5111 . ?
C34 C35 1.3900 . ?
C35 N9A 1.3900 . ?
N9A C31 1.3900 . ?
C31 C32 1.3900 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 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 C2AA 88.1(8) . 2_666 ?
C1 Pt1 C2 174.8(11) . . ?
C1 Pt1 C6 88.6(8) . 1_455 ?
C2 Pt1 C2AA 92.6(8) . 2_666 ?
C2 Pt1 C6 90.3(8) . 1_455 ?
C6 Pt1 C2AA 174.9(10) 1_455 2_666 ?
C1 Pt1A C2AA 79.4(10) . 2_666 ?
C1 Pt1A C2 132.8(16) . . ?
C1 Pt1A C6 85.3(11) . 1_455 ?
C2 Pt1A C2AA 79.5(9) . 2_666 ?
C6 Pt1A C2AA 136.1(15) 1_455 2_666 ?
C6 Pt1A C2 81.7(10) 1_455 . ?
C1 Pt1B C2 160.1(11) . . ?
Pt2A Pt2 C3 83.6(13) . 2_865 ?
Pt2A Pt2 C3 96.4(13) . . ?
Pt2A Pt2 C5 85.3(13) . 1_655 ?
Pt2A Pt2 C5 94.7(13) . 2_765 ?
C3 Pt2 C3 180.0 2_865 . ?
C5 Pt2 C3 88.8(7) 2_765 . ?
C5 Pt2 C3 91.2(7) 2_765 2_865 ?
C5 Pt2 C3 91.2(7) 1_655 . ?
C5 Pt2 C3 88.8(7) 1_655 2_865 ?
C5 Pt2 C5 180.0(13) 2_765 1_655 ?
Pt2 Pt2A C3 62.5(12) . . ?
N1 Fe1 N1 180.0 . 2_566 ?
N4 Fe1 N1 89.8(6) 2_566 . ?
N4 Fe1 N1 90.2(6) 2_566 2_566 ?
N4 Fe1 N1 90.2(6) . . ?
N4 Fe1 N1 89.8(6) . 2_566 ?
N4 Fe1 N4 180.0 . 2_566 ?
N4 Fe1 N7 85(2) 2_566 2_566 ?
N4 Fe1 N7 95.1(9) 2_566 . ?
N4 Fe1 N7 84.9(9) . . ?
N4 Fe1 N7 95(2) . 2_566 ?
N7 Fe1 N1 89.0(8) . . ?
N7 Fe1 N1 91(2) 2_566 . ?
N7 Fe1 N1 89(2) 2_566 2_566 ?
N7 Fe1 N1 91.0(8) . 2_566 ?
N7 Fe1 N7 180(2) . 2_566 ?
N2 Fe2 N5 90.7(7) . . ?
N2 Fe2 N6 87.6(6) . . ?
N2 Fe2 N8 90.2(11) . . ?
N2 Fe2 N9 94.7(6) . . ?
N2 Fe2 N0AA 102.1(14) . . ?
N2 Fe2 N00E 77.4(12) . . ?
N2 Fe2 N9A 90.8(7) . . ?
N3 Fe2 N2 176.1(9) . . ?
N3 Fe2 N5 91.0(7) . . ?
N3 Fe2 N6 90.4(7) . . ?
N3 Fe2 N8 86.4(11) . . ?
N3 Fe2 N9 88.4(7) . . ?
N3 Fe2 N0AA 74.0(14) . . ?
N3 Fe2 N00E 99.6(12) . . ?
N3 Fe2 N9A 92.5(7) . . ?
N5 Fe2 N6 176.0(9) . . ?
N5 Fe2 N8 91.3(10) . . ?
N5 Fe2 N9 98.8(6) . . ?
N5 Fe2 N0AA 109.1(14) . . ?
N5 Fe2 N00E 78.8(12) . . ?
N5 Fe2 N9A 92.8(7) . . ?
N6 Fe2 N9 84.9(6) . . ?
N6 Fe2 N0AA 67.7(14) . . ?
N6 Fe2 N00E 97.3(12) . . ?
N6 Fe2 N9A 90.8(7) . . ?
N8 Fe2 N6 85.0(10) . . ?
N8 Fe2 N0AA 21.9(13) . . ?
N8 Fe2 N9A 175.7(9) . . ?
N9 Fe2 N00E 171.7(9) . . ?
N0AA Fe2 N9A 154.1(13) . . ?
C1 N1 Fe1 177(2) . . ?
C2 N2 Fe2 179(2) . . ?
C3 N3 Fe2 175(2) . . ?
N4 C2AA Pt1 169(2) . 2_666 ?
N4 C2AA Pt1A 152(2) . 2_666 ?
C5 N5 Fe2 168(2) . . ?
C6 N6 Fe2 174(2) . . ?
C23 N8 Fe2 121.3(15) . . ?
C23 N8 C19 120.0 . . ?
C23 N8 C23B 35.7(18) . . ?
C19 N8 Fe2 118.7(15) . . ?
C19 N8 C23B 124.4(15) . . ?
C19B N8 Fe2 134(3) . . ?
C19B N8 C23 66(2) . . ?
C19B N8 C19 74(3) . . ?
C19B N8 C23B 100(2) . . ?
N0AA N8 Fe2 86.2(17) . . ?
N0AA N8 C23 35.5(19) . . ?
N0AA N8 C19 154(2) . . ?
N0AA N8 C19B 94(5) . . ?
N0AA N8 C23B 34(3) . . ?
C23B N8 Fe2 105.2(12) . . ?
N8 C23 C22 120.0 . . ?
N8 C23 C21B 113.4(11) . . ?
N8 C23 C20B 85.3(13) . . ?
N8 C23 C22B 125(2) . . ?
C22 C23 C21B 11.0(14) . . ?
C22 C23 C20B 40.1(11) . . ?
C22 C23 C22B 47.7(16) . . ?
C20B C23 C21B 41.2(5) . . ?
C19B C23 N8 47(2) . . ?
C19B C23 C22 87.2(12) . . ?
C19B C23 C21B 87.4(14) . . ?
C19B C23 C20B 47.1(10) . . ?
C19B C23 C22B 125.7(18) . . ?
N0AA C23 N8 30(3) . . ?
N0AA C23 C22 150(3) . . ?
N0AA C23 C21B 141(3) . . ?
N0AA C23 C20B 115(3) . . ?
N0AA C23 C19B 72(3) . . ?
N0AA C23 C23B 85(4) . . ?
N0AA C23 C22B 130(5) . . ?
C23B C23 N8 100(3) . . ?
C23B C23 C22 100(2) . . ?
C23B C23 C21B 94(2) . . ?
C23B C23 C20B 130(3) . . ?
C23B C23 C19B 143(4) . . ?
C23B C23 C22B 52.8(16) . . ?
C22B C23 C21B 42.3(6) . . ?
C22B C23 C20B 82.9(11) . . ?
C23 C22 C19B 46.2(12) . . ?
C23 C22 C23B 35.4(16) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C19B 80.6(14) . . ?
C21 C22 C23B 124.3(19) . . ?
C21B C22 C23 147(4) . . ?
C21B C22 C21 47(3) . . ?
C21B C22 C20B 87(3) . . ?
C21B C22 C19B 126(4) . . ?
C21B C22 C23B 120(5) . . ?
C21B C22 C22B 81(4) . . ?
C20B C22 C23 92.7(12) . . ?
C20B C22 C21 42.0(18) . . ?
C20B C22 C19B 46.6(10) . . ?
C20B C22 C23B 119.6(19) . . ?
C20B C22 C22B 144(3) . . ?
C19B C22 C23B 76.8(10) . . ?
C22B C22 C23 80.3(19) . . ?
C22B C22 C21 113(3) . . ?
C22B C22 C19B 118(2) . . ?
C22B C22 C23B 44.9(11) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 128(2) . . ?
C22 C21 C24B 90(2) . . ?
C20 C21 C24 111(2) . . ?
C20 C21 C24B 145(2) . . ?
C21B C21 C22 30.5(17) . . ?
C21B C21 C20 141.2(19) . . ?
C21B C21 C24 101(2) . . ?
C21B C21 C24B 61.6(18) . . ?
C20B C21 C22 60(2) . . ?
C20B C21 C20 81(3) . . ?
C20B C21 C21B 89(3) . . ?
C20B C21 C24 140(4) . . ?
C20B C21 C24B 134(4) . . ?
C24 C21 C24B 39.2(16) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C20B 37.2(12) . . ?
C21 C20 C19B 77.1(12) . . ?
C19 C20 C20B 92.1(10) . . ?
C19 C20 C19B 48.8(14) . . ?
C20B C20 C19B 43.7(12) . . ?
N8 C19 C19B 44.5(16) . . ?
C20 C19 N8 120.0 . . ?
C20 C19 C19B 87.5(11) . . ?
C31A N9 Fe2 135.6(4) . . ?
C31A N9 C35A 120.0 . . ?
C35A N9 Fe2 104.4(4) . . ?
N9 C31A C32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A C36A 120.00(6) . . ?
C34A C33A C36A 120.00(6) . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A N9 120.0 . . ?
C12 N10 C12A 21(3) . . ?
C12 N10 C13 98(2) . . ?
C13 N10 C12A 99(2) . . ?
C12 N10A C14 86(3) . . ?
C12A N10A C12 30(2) . . ?
C12A N10A C14 98(3) . . ?
C12A N10A C13A 128(3) . . ?
C13A N10A C12 119(4) . . ?
C13A N10A C14 33(3) . . ?
N11B N11 C25 94(2) . . ?
N11B N11 C25B 52.0(19) . . ?
C24 N11 N11B 43(2) . . ?
C24 N11 C25 130(2) . . ?
C24 N11 C25B 91(2) . . ?
C25 N11 C25B 42(2) . . ?
C24A N11A C25A 108(2) . . ?
N11 N11B C25B 83(3) . . ?
C24 N11B N11 65(3) . . ?
C24 N11B C24B 55(3) . . ?
C24 N11B C25B 137(5) . . ?
C24B N11B N11 117(4) . . ?
C24B N11B C25B 131(3) . . ?
C36 N12 C37 119.5(7) . . ?
C36A N12A C37A 127.0(7) . . ?
Pt1B C1 Pt1 13.2(2) . . ?
N1 C1 Pt1 178.4(19) . . ?
N1 C1 Pt1A 156(2) . . ?
N1 C1 Pt1B 168(2) . . ?
Pt1 C2 Pt1B 11.8(2) . . ?
N2 C2 Pt1 177(2) . . ?
N2 C2 Pt1A 158(2) . . ?
N2 C2 Pt1B 171(2) . . ?
Pt2 C3 Pt2A 21.1(6) . . ?
N3 C3 Pt2 178(2) . . ?
N3 C3 Pt2A 157(2) . . ?
C2AA N4 Fe1 166(2) . . ?
N5 C5 Pt2 166(2) . 1_455 ?
N6 C6 Pt1 180(2) . 1_655 ?
N6 C6 Pt1A 159(2) . 1_655 ?
C8A C7A C7 91.7(17) . . ?
C8A C7A N7 122(2) . . ?
C8A C7A C11 91.6(16) . . ?
N7 C7A C7 51.2(9) . . ?
N7 C7A C11 52.0(10) . . ?
C11 C7A C7 88.4(7) . . ?
C7A C8A C9 114.2(19) . . ?
C7A C8A C8 88.2(16) . . ?
C7A C8A C10 88.3(15) . . ?
C7A C8A C9A 111.9(15) . . ?
C9 C8A C8 47.6(11) . . ?
C9 C8A C10 48.3(11) . . ?
C10 C8A C8 83.1(10) . . ?
C9A C8A C9 2.3(8) . . ?
C9A C8A C8 46(3) . . ?
C9A C8A C10 48(3) . . ?
C8 C9 C8A 77(2) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C12 94(3) . . ?
C10 C9 C8A 75(2) . . ?
C10 C9 C12 145(3) . . ?
C10A C9 C8A 121.4(13) . . ?
C10A C9 C8 74(3) . . ?
C10A C9 C10 77(3) . . ?
C10A C9 C12 106(3) . . ?
C12 C9 C8A 126(3) . . ?
C12A C9 C8A 111.6(16) . . ?
C12A C9 C8 120(3) . . ?
C12A C9 C10 119(3) . . ?
C12A C9 C10A 127.0(19) . . ?
C12A C9 C12 32(3) . . ?
C9 C8 C8A 55.7(14) . . ?
C9 C8 C10A 51.5(16) . . ?
C7 C8 C8A 88.0(8) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C10A 91.3(8) . . ?
C9A C8 C8A 49.0(15) . . ?
C9A C8 C9 7.0(12) . . ?
C9A C8 C7 115.1(15) . . ?
C9A C8 C10A 54(2) . . ?
C10A C8 C8A 93(2) . . ?
C8 C7 C7A 91.9(9) . . ?
C8 C7 C11A 88.7(8) . . ?
N7 C7 C7A 51.2(9) . . ?
N7 C7 C8 120.0 . . ?
N7 C7 C11A 52.2(12) . . ?
C11A C7 C7A 89.1(16) . . ?
C7A N7 Fe1 118.0(12) . . ?
C7A N7 C7 77.6(19) . . ?
C7A N7 C11 76(2) . . ?
C7 N7 Fe1 121.4(16) . . ?
C7 N7 C11 120.0 . . ?
C11 N7 Fe1 118.6(16) . . ?
C11A N7 Fe1 121.0(12) . . ?
C11A N7 C7A 120.9(18) . . ?
C11A N7 C7 76(2) . . ?
C11A N7 C11 74(3) . . ?
N7 C11 C7A 52.0(10) . . ?
N7 C11 C11A 53.1(13) . . ?
C10 C11 C7A 92.0(9) . . ?
C10 C11 N7 120.0 . . ?
C10 C11 C11A 88.7(8) . . ?
C11A C11 C7A 91.4(15) . . ?
C9 C10 C8A 56.7(14) . . ?
C9 C10 C10A 50.1(15) . . ?
C11 C10 C8A 88.0(8) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C10A 91.2(8) . . ?
C9A C10 C8A 50.0(15) . . ?
C9A C10 C9 7.1(13) . . ?
C9A C10 C11 114.9(16) . . ?
C9A C10 C10A 52.7(19) . . ?
C10A C10 C8A 92(2) . . ?
C8A C9A C12 128(3) . . ?
C8A C9A C12A 114.59(12) . . ?
C8 C9A C8A 85(3) . . ?
C8 C9A C10 128.8(15) . . ?
C8 C9A C10A 75(3) . . ?
C8 C9A C12 90(3) . . ?
C8 C9A C12A 116(4) . . ?
C10 C9A C8A 82(3) . . ?
C10 C9A C10A 77(3) . . ?
C10 C9A C12 135(3) . . ?
C10 C9A C12A 114(4) . . ?
C10A C9A C8A 130.8(2) . . ?
C10A C9A C12 96(2) . . ?
C10A C9A C12A 114.59(12) . . ?
C12A C9A C12 29(2) . . ?
C9 C10A C8 54.2(16) . . ?
C9 C10A C10 52.7(17) . . ?
C9 C10A C9A 7.1(9) . . ?
C9 C10A C11A 120(2) . . ?
C8 C10A C10 91.7(12) . . ?
C9A C10A C8 51(3) . . ?
C9A C10A C10 50(3) . . ?
C9A C10A C11A 112.7(15) . . ?
C11A C10A C8 91(3) . . ?
C11A C10A C10 87(3) . . ?
N7 C11A C7 52.2(12) . . ?
N7 C11A C11 53.1(13) . . ?
N7 C11A C10A 121(2) . . ?
C11 C11A C7 91.1(7) . . ?
C10A C11A C7 89(3) . . ?
C10A C11A C11 93(3) . . ?
N10 C12 N10A 124(3) . . ?
N10 C12 C9 118(3) . . ?
N10 C12 C9A 114(3) . . ?
N10A C12 C9A 111(3) . . ?
C9 C12 N10A 109(3) . . ?
C9 C12 C9A 4.1(19) . . ?
C12A C12 N10 124(6) . . ?
C12A C12 N10A 53(3) . . ?
C12A C12 C9 65.4(16) . . ?
C12A C12 C9A 66(2) . . ?
N10A C12A N10 107(3) . . ?
N10A C12A C9 142(3) . . ?
N10A C12A C9A 146(3) . . ?
C9 C12A N10 94(3) . . ?
C9 C12A C9A 5.3(11) . . ?
C9A C12A N10 94(3) . . ?
C12 C12A N10 35(4) . . ?
C12 C12A N10A 97(4) . . ?
C12 C12A C9 83(2) . . ?
C12 C12A C9A 85(3) . . ?
N10 C13 C18A 145(4) . . ?
C14 C13 N10 103(3) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C18A 42(2) . . ?
C18 C13 N10 135(3) . . ?
C18 C13 C18A 79(2) . . ?
C13 C14 N10A 108(3) . . ?
C15 C14 N10A 124(3) . . ?
C15 C14 C13 120.0 . . ?
C18A C14 N10A 136(5) . . ?
C18A C14 C13 86(2) . . ?
C18A C14 C15 36(3) . . ?
C13A C14 N10A 64(3) . . ?
C13A C14 C13 153(6) . . ?
C13A C14 C15 60(3) . . ?
C13A C14 C18A 84(4) . . ?
C14 C15 C16 120.00(6) . . ?
C14 C15 C16A 170(3) . . ?
C14 C15 C14A 87(3) . . ?
C14 C15 C15A 130(3) . . ?
C16 C15 C16A 68(3) . . ?
C16 C15 C14A 149(3) . . ?
C16 C15 C15A 109(3) . . ?
C16A C15 C15A 41.8(10) . . ?
C17A C15 C14 137(3) . . ?
C17A C15 C16 19(3) . . ?
C17A C15 C16A 49.5(16) . . ?
C17A C15 C14A 130(4) . . ?
C17A C15 C15A 91(3) . . ?
C18A C15 C14 57(4) . . ?
C18A C15 C16 66(4) . . ?
C18A C15 C16A 126(6) . . ?
C18A C15 C17A 80(5) . . ?
C18A C15 C13A 84(4) . . ?
C18A C15 C14A 131(5) . . ?
C18A C15 C15A 150(7) . . ?
C13A C15 C14 39(3) . . ?
C13A C15 C16 148(4) . . ?
C13A C15 C16A 131(4) . . ?
C13A C15 C17A 151(7) . . ?
C13A C15 C14A 50.9(19) . . ?
C13A C15 C15A 92(3) . . ?
C14A C15 C16A 84(2) . . ?
C14A C15 C15A 42.1(11) . . ?
C15 C16 C16A 68(2) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C16A 170(3) . . ?
C18A C16 C15 36(3) . . ?
C18A C16 C17 86(2) . . ?
C18A C16 C16A 99(3) . . ?
C16 C17 C17A 6(3) . . ?
C16 C17 C18A 44.8(15) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C17A 120.6(16) . . ?
C18 C17 C18A 76.0(15) . . ?
C17A C17 C18A 44.6(13) . . ?
C13 C18 C18A 58.5(17) . . ?
C17 C18 C13 120.00(6) . . ?
C17 C18 C18A 62.1(16) . . ?
C15 C16A C16 44.7(11) . . ?
C17A C16A C15 44.0(18) . . ?
C17A C16A C16 6(3) . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A C15 77.0(17) . . ?
C15A C16A C16 121.6(17) . . ?
C15 C17A C17 101(3) . . ?
C15 C17A C16A 87(2) . . ?
C15 C17A C18A 36(2) . . ?
C16A C17A C17 171(3) . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A C17 68(3) . . ?
C13 C18A C17 84(2) . . ?
C13 C18A C18 42.5(11) . . ?
C14 C18A C13 52.2(18) . . ?
C14 C18A C16 154(7) . . ?
C14 C18A C17 133(4) . . ?
C14 C18A C18 94(3) . . ?
C14 C18A C17A 150(4) . . ?
C14 C18A C13A 39(3) . . ?
C15 C18A C13 135(7) . . ?
C15 C18A C14 86(6) . . ?
C15 C18A C16 78(4) . . ?
C15 C18A C17 125(5) . . ?
C15 C18A C18 153(7) . . ?
C15 C18A C17A 64(4) . . ?
C15 C18A C13A 60(4) . . ?
C16 C18A C13 131(4) . . ?
C16 C18A C17 49(2) . . ?
C16 C18A C18 90(3) . . ?
C16 C18A C17A 19(3) . . ?
C16 C18A C13A 137(3) . . ?
C17 C18A C18 41.9(11) . . ?
C17A C18A C13 150(3) . . ?
C17A C18A C17 67(3) . . ?
C17A C18A C18 109(3) . . ?
C13A C18A C13 88(3) . . ?
C13A C18A C17 172(3) . . ?
C13A C18A C18 131(3) . . ?
C13A C18A C17A 120.00(7) . . ?
C14 C13A N10A 83(4) . . ?
C14 C13A C15 82(4) . . ?
C14 C13A C18A 57(4) . . ?
C14 C13A C14A 155(6) . . ?
C15 C13A N10A 164(5) . . ?
C15 C13A C18A 36(3) . . ?
C15 C13A C14A 86(2) . . ?
C18A C13A N10A 130(5) . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A N10A 109(4) . . ?
C13A C14A C15 42.7(16) . . ?
C15A C14A C15 78.4(15) . . ?
C15A C14A C13A 120.00(5) . . ?
C16A C15A C15 61.2(15) . . ?
C14A C15A C15 59.5(15) . . ?
C14A C15A C16A 120.00(9) . . ?
C22 C21B C23 22(2) . . ?
C22 C21B C21 103(3) . . ?
C22 C21B C20B 61(3) . . ?
C22 C21B C22B 68(4) . . ?
C22 C21B C24 144(4) . . ?
C22 C21B C24B 159(4) . . ?
C21 C21B C23 97.8(16) . . ?
C21 C21B C20B 43(2) . . ?
C21 C21B C22B 135(2) . . ?
C21 C21B C24 47.5(11) . . ?
C21 C21B C24B 80(2) . . ?
C20B C21B C23 63.9(13) . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B C24 84.2(14) . . ?
C20B C21B C24B 113.7(8) . . ?
C22B C21B C23 57.4(13) . . ?
C22B C21B C24 145(2) . . ?
C22B C21B C24B 124.8(2) . . ?
C24 C21B C23 145.3(17) . . ?
C24B C21B C23 177(2) . . ?
C24B C21B C24 32.0(17) . . ?
C22 C20B C23 47.1(11) . . ?
C22 C20B C20 120(3) . . ?
C22 C20B C21B 31.3(15) . . ?
C22 C20B C19B 93.8(12) . . ?
C21 C20B C23 111(3) . . ?
C21 C20B C22 78(3) . . ?
C21 C20B C20 62(3) . . ?
C21 C20B C21B 48(2) . . ?
C21 C20B C19B 135(2) . . ?
C20 C20B C23 107(2) . . ?
C21B C20B C23 74.9(12) . . ?
C21B C20B C20 102(2) . . ?
C19B C20B C23 46.6(12) . . ?
C19B C20B C20 86.0(14) . . ?
C19B C20B C21B 120.0 . . ?
N8 C19B C23 67(2) . . ?
N8 C19B C22 103(3) . . ?
N8 C19B C20 97(4) . . ?
N8 C19B C19 62(3) . . ?
N8 C19B C20B 129(3) . . ?
N8 C19B N0AA 34(2) . . ?
C23 C19B C22 46.6(10) . . ?
C23 C19B C20 109(2) . . ?
C23 C19B C19 113(4) . . ?
C23 C19B C20B 86.3(11) . . ?
C23 C19B N0AA 37.2(14) . . ?
C22 C19B C20 75.8(10) . . ?
C19 C19B C22 108(2) . . ?
C19 C19B C20 43.8(12) . . ?
C20B C19B C22 39.7(11) . . ?
C20B C19B C20 50.4(12) . . ?
C20B C19B C19 93.8(15) . . ?
C20B C19B N0AA 120.0 . . ?
N0AA C19B C22 81.9(12) . . ?
N0AA C19B C20 117(2) . . ?
N0AA C19B C19 93(2) . . ?
N8 N0AA Fe2 72(2) . . ?
N8 N0AA C23 114(3) . . ?
N8 N0AA C19B 53(4) . . ?
N8 N0AA C23B 128(4) . . ?
C23 N0AA Fe2 170(5) . . ?
C23 N0AA C19B 71(3) . . ?
C23 N0AA C23B 56(3) . . ?
C19B N0AA Fe2 109.5(18) . . ?
C23B N0AA Fe2 128(2) . . ?
C23B N0AA C19B 120.0 . . ?
N8 C23B C22 75.7(14) . . ?
C23 C23B N8 44.4(18) . . ?
C23 C23B C22 44.1(13) . . ?
C23 C23B N0AA 39.3(17) . . ?
C23 C23B C22B 85.6(14) . . ?
N0AA C23B N8 18.2(17) . . ?
N0AA C23B C22 79.9(11) . . ?
N0AA C23B C22B 120.0 . . ?
C22B C23B N8 110.8(8) . . ?
C22B C23B C22 41.6(11) . . ?
C22 C22B C23 52.0(14) . . ?
C22 C22B C21B 30.9(13) . . ?
C22 C22B C23B 93.5(11) . . ?
C21B C22B C23 80.4(12) . . ?
C23B C22B C23 41.6(13) . . ?
C23B C22B C21B 120.0 . . ?
C22A C23A N00E 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C24A 128.2(14) . . ?
C20A C21A C24A 111.7(15) . . ?
C21A C20A C19A 120.0 . . ?
N00E C19A C20A 120.0 . . ?
C23A N00E Fe2 116.6(11) . . ?
C19A N00E Fe2 122.7(10) . . ?
C19A N00E C23A 120.0 . . ?
C21 C24 C21B 31.8(14) . . ?
N11 C24 C21 135(2) . . ?
N11 C24 C21B 166(3) . . ?
N11B C24 C21 133(5) . . ?
N11B C24 N11 73(3) . . ?
N11B C24 C21B 113(4) . . ?
N11B C24 C24B 78(3) . . ?
C24B C24 C21 79.3(17) . . ?
C24B C24 N11 145(2) . . ?
C24B C24 C21B 47.6(11) . . ?
N11A C24A C21A 130.20(17) . . ?
N11B C24B C21 99(2) . . ?
N11B C24B C21B 130.15(17) . . ?
C21B C24B C21 38.9(14) . . ?
C24 C24B C21 61.5(19) . . ?
C24 C24B N11B 47(3) . . ?
C24 C24B C21B 100(2) . . ?
N11 C25 C27B 179(4) . . ?
C30 C25 N11 124(2) . . ?
C30 C25 C26 120.0 . . ?
C30 C25 C27B 56.1(15) . . ?
C26 C25 N11 116(2) . . ?
C26 C25 C27B 63.9(15) . . ?
C25B C25 N11 86(2) . . ?
C25B C25 C30 39(2) . . ?
C25B C25 C26 156(3) . . ?
C25B C25 C27B 94(3) . . ?
C26B C25 N11 173(9) . . ?
C26B C25 C30 55(5) . . ?
C26B C25 C26 66(5) . . ?
C26B C25 C25B 92(6) . . ?
C26B C25 C27B 7(6) . . ?
C25 C30 C29 120.0 . . ?
C25 C30 C29B 166(3) . . ?
C25 C30 C28B 125(2) . . ?
C25 C30 C27B 80(2) . . ?
C29 C30 C29B 50(2) . . ?
C29 C30 C28B 6(2) . . ?
C29 C30 C27B 40(2) . . ?
C25B C30 C25 61(4) . . ?
C25B C30 C29 166(6) . . ?
C25B C30 C30B 76(3) . . ?
C25B C30 C29B 126(5) . . ?
C25B C30 C28B 162(6) . . ?
C25B C30 C27B 138(5) . . ?
C25B C30 C26B 84(4) . . ?
C30B C30 C25 137(3) . . ?
C30B C30 C29 101(3) . . ?
C30B C30 C29B 51.2(18) . . ?
C30B C30 C28B 95(3) . . ?
C30B C30 C27B 139(4) . . ?
C29B C30 C28B 44.2(11) . . ?
C27B C30 C29B 89(2) . . ?
C27B C30 C28B 45.1(11) . . ?
C26B C30 C25 24(3) . . ?
C26B C30 C29 96(3) . . ?
C26B C30 C30B 156(5) . . ?
C26B C30 C29B 143(3) . . ?
C26B C30 C28B 100(3) . . ?
C26B C30 C27B 55.7(19) . . ?
C30 C29 C26B 37.4(18) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C26B 82.7(18) . . ?
C29B C29 C30 80(3) . . ?
C29B C29 C28 158(3) . . ?
C29B C29 C26B 116(3) . . ?
C28B C29 C30 158(8) . . ?
C28B C29 C28 78(7) . . ?
C28B C29 C29B 81(6) . . ?
C28B C29 C27B 113(7) . . ?
C28B C29 C26B 156(9) . . ?
C27B C29 C30 84(3) . . ?
C27B C29 C28 36(3) . . ?
C27B C29 C29B 159(5) . . ?
C27B C29 C26B 46.3(17) . . ?
C29 C28 C27 120.0 . . ?
C28B C28 C29 22.8(19) . . ?
C28B C28 C27 142.0(18) . . ?
C27B C28 C29 51(4) . . ?
C27B C28 C27 69(4) . . ?
C27B C28 C28B 73(4) . . ?
C28 C27 C26B 80.1(13) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C26B 39.9(13) . . ?
C27B C27 C28 35(2) . . ?
C27B C27 C26 85(2) . . ?
C27B C27 C26B 45.0(18) . . ?
C25 C26 C27B 73.5(14) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C27B 46.5(14) . . ?
C26B C26 C25 25(2) . . ?
C26B C26 C27 95(2) . . ?
C26B C26 C27B 49(2) . . ?
C30A C25A N11A 120.00(6) . . ?
C30A C25A C26A 120.0 . . ?
C26A C25A N11A 120.00(6) . . ?
C25A C30A C29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
N11B C25B N11 45(2) . . ?
C25 C25B N11 52(2) . . ?
C25 C25B N11B 97(3) . . ?
C25 C25B C30B 144(2) . . ?
C25 C25B C26B 25(2) . . ?
C30 C25B N11 129(5) . . ?
C30 C25B N11B 168(8) . . ?
C30 C25B C25 79(4) . . ?
C30 C25B C30B 65(3) . . ?
C30 C25B C26B 56(3) . . ?
C30B C25B N11 163(3) . . ?
C30B C25B N11B 119(4) . . ?
C30B C25B C26B 120.0 . . ?
C26B C25B N11 76(3) . . ?
C26B C25B N11B 121(4) . . ?
C30 C30B C25B 39(2) . . ?
C30 C30B C29B 81.9(19) . . ?
C29B C30B C25B 120.0 . . ?
C29 C29B C30 50.7(16) . . ?
C29 C29B C30B 97.6(18) . . ?
C29 C29B C28B 23.0(19) . . ?
C30B C29B C30 46.9(15) . . ?
C30B C29B C28B 120.00(6) . . ?
C28B C29B C30 73.4(14) . . ?
C29 C28B C30 16(5) . . ?
C29 C28B C28 79(7) . . ?
C29 C28B C29B 76(6) . . ?
C29 C28B C27B 45(6) . . ?
C28 C28B C30 92(3) . . ?
C28 C28B C29B 155(2) . . ?
C28 C28B C27B 35(2) . . ?
C29B C28B C30 62.4(15) . . ?
C29B C28B C27B 120.0 . . ?
C27B C28B C30 57.9(15) . . ?
C30 C27B C25 44.0(12) . . ?
C30 C27B C26 87(2) . . ?
C29 C27B C25 100(3) . . ?
C29 C27B C30 56.2(19) . . ?
C29 C27B C27 168(5) . . ?
C29 C27B C26 143(4) . . ?
C29 C27B C28B 21(3) . . ?
C29 C27B C26B 100(2) . . ?
C28 C27B C25 167(5) . . ?
C28 C27B C30 149(6) . . ?
C28 C27B C29 93(5) . . ?
C28 C27B C27 76(3) . . ?
C28 C27B C26 124(5) . . ?
C28 C27B C28B 72(5) . . ?
C28 C27B C26B 168(5) . . ?
C27 C27B C25 91(3) . . ?
C27 C27B C30 135(4) . . ?
C27 C27B C26 48.7(19) . . ?
C27 C27B C28B 148(4) . . ?
C27 C27B C26B 92(4) . . ?
C26 C27B C25 42.6(12) . . ?
C28B C27B C25 120.9(19) . . ?
C28B C27B C30 77.0(17) . . ?
C28B C27B C26 163(2) . . ?
C26B C27B C25 3(3) . . ?
C26B C27B C30 43.5(17) . . ?
C26B C27B C26 43(3) . . ?
C26B C27B C28B 120.0 . . ?
C25 C26B C30 101(7) . . ?
C25 C26B C29 147(7) . . ?
C25 C26B C27 134(6) . . ?
C25 C26B C26 90(5) . . ?
C25 C26B C25B 63(6) . . ?
C25 C26B C27B 171(9) . . ?
C30 C26B C29 46.8(17) . . ?
C30 C26B C27 124(3) . . ?
C30 C26B C26 167(6) . . ?
C30 C26B C25B 40(2) . . ?
C30 C26B C27B 81(2) . . ?
C29 C26B C27 77(2) . . ?
C26 C26B C29 122(4) . . ?
C26 C26B C27 44.8(18) . . ?
C26 C26B C25B 152(4) . . ?
C26 C26B C27B 88(4) . . ?
C25B C26B C29 86.1(16) . . ?
C25B C26B C27 163(3) . . ?
C27B C26B C29 34.1(16) . . ?
C27B C26B C27 43(2) . . ?
C27B C26B C25B 120.00(6) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 120.00(6) . . ?
C32 C33 C36 120.00(6) . . ?
C33 C34 C35 120.0 . . ?
N9A C35 C34 120.0 . . ?
C35 N9A Fe2 124.9(8) . . ?
C31 N9A Fe2 115.1(8) . . ?
C31 N9A C35 120.0 . . ?
C32 C31 N9A 120.0 . . ?
C31 C32 C33 120.0 . . ?
N12 C36 C33 114.6(5) . . ?
N12A C36A C33A 127.6(11) . . ?
C42 C37 N12 120.00(6) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 N12 120.00(6) . . ?
C37 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38A C37A N12A 120.00(6) . . ?
C38A C37A C42A 120.0 . . ?
C42A C37A N12A 120.00(6) . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C37A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.157
_oxdiff_exptl_absorpt_empirical_full_min 0.374
