#------------------------------------------------------------------------------
#$Date: 2017-01-01 02:31:37 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/26/4002698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4002698
loop_
_publ_author_name
'Pittala, Narsimhulu'
'Thétiot, Franck'
'Triki, Smail'
'Boukheddaden, Kamel'
'Chastanet, Guillaume'
'Marchivie, Mathieu'
_publ_section_title
;
 Cooperative 1D Triazole-Based Spin Crossover FeII Material With
 Exceptional Mechanical Resilience
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.6b04118
_journal_year                    2016
_chemical_formula_moiety         'C27 H27 Fe N9, 2(C2 N2 Pt0.5), H2 O'
_chemical_formula_sum            'C31 H29 Fe N13 O Pt'
_chemical_formula_weight         850.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-24
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                94.860(2)
_cell_angle_beta                 103.461(2)
_cell_angle_gamma                94.187(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8931(2)
_cell_length_b                   14.5363(4)
_cell_length_c                   14.6867(4)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2500
_cell_measurement_theta_min      3.6880
_cell_volume                     1625.42(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_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  -49.00   78.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.5424   77.0000 -180.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   78.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.5424   77.0000  150.0000 127

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00  113.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2612   77.0000  -60.0000 127

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00  113.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2612   77.0000   60.0000 127

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   41.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.5424   38.0000   30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0682916000
_diffrn_orient_matrix_UB_12      -0.0338673000
_diffrn_orient_matrix_UB_13      0.0016946000
_diffrn_orient_matrix_UB_21      -0.0244998000
_diffrn_orient_matrix_UB_22      -0.0064064000
_diffrn_orient_matrix_UB_23      -0.0499060000
_diffrn_orient_matrix_UB_31      0.0579061000
_diffrn_orient_matrix_UB_32      -0.0351042000
_diffrn_orient_matrix_UB_33      0.0001339000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.2695
_exptl_crystal_size_mid          0.0333
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0350
_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)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5120
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm6b04118_si_002.cif
_cod_data_source_block           new296
_cod_original_cell_volume        1625.41(8)
_cod_database_code               4002698
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3364(5) 0.1281(3) 0.3476(3) 0.0326(10) Uani 1 1 d . . .
H1 H 0.4442 0.1407 0.3335 0.039 Uiso 1 1 calc R . .
C2 C 0.0656(5) 0.1274(3) 0.3464(3) 0.0322(10) Uani 1 1 d . . .
H2 H -0.0514 0.1390 0.3310 0.039 Uiso 1 1 calc R . .
C3 C 0.3291(5) -0.2074(3) 0.4387(3) 0.0340(10) Uani 1 1 d . . .
H3 H 0.4359 -0.2274 0.4332 0.041 Uiso 1 1 calc R . .
C4 C 0.0578(5) -0.2062(3) 0.4356(3) 0.0332(10) Uani 1 1 d . . .
H4 H -0.0606 -0.2246 0.4271 0.040 Uiso 1 1 calc R . .
C5 C 0.4858(5) 0.0713(3) 0.7048(3) 0.0337(10) Uani 1 1 d . . .
H5 H 0.6073 0.0797 0.7229 0.040 Uiso 1 1 calc R . .
C6 C 0.2171(5) 0.0663(3) 0.7082(3) 0.0350(10) Uani 1 1 d . . .
H6 H 0.1154 0.0706 0.7294 0.042 Uiso 1 1 calc R . .
C7 C 0.1663(6) 0.2255(3) 0.2311(3) 0.0393(11) Uani 1 1 d . . .
H7A H 0.1161 0.1904 0.1704 0.047 Uiso 1 1 calc R . .
H7B H 0.2801 0.2545 0.2296 0.047 Uiso 1 1 calc R . .
C8 C 0.0504(6) 0.2992(3) 0.2477(3) 0.0406(11) Uani 1 1 d . . .
C9 C 0.0649(6) 0.3435(3) 0.3363(4) 0.0477(12) Uani 1 1 d . . .
H9 H 0.1498 0.3286 0.3869 0.057 Uiso 1 1 calc R . .
C10 C -0.0463(8) 0.4100(4) 0.3505(4) 0.0617(16) Uani 1 1 d . . .
H10 H -0.0374 0.4384 0.4108 0.074 Uiso 1 1 calc R . .
C11 C -0.1677(8) 0.4340(4) 0.2769(5) 0.0718(18) Uani 1 1 d . . .
H11 H -0.2402 0.4794 0.2870 0.086 Uiso 1 1 calc R . .
C12 C -0.1846(8) 0.3922(4) 0.1883(5) 0.0661(17) Uani 1 1 d . . .
H12 H -0.2684 0.4087 0.1381 0.079 Uiso 1 1 calc R . .
C13 C -0.0744(7) 0.3244(4) 0.1738(4) 0.0563(14) Uani 1 1 d . . .
H13 H -0.0854 0.2957 0.1134 0.068 Uiso 1 1 calc R . .
C14 C 0.4335(6) 0.1135(3) 0.8652(3) 0.0458(12) Uani 1 1 d . . .
H14A H 0.5598 0.1152 0.8861 0.055 Uiso 1 1 calc R . .
H14B H 0.3824 0.0682 0.8984 0.055 Uiso 1 1 calc R . .
C15 C 0.3785(6) 0.2072(3) 0.8902(3) 0.0447(12) Uani 1 1 d . . .
C16 C 0.3548(8) 0.2281(4) 0.9792(4) 0.0722(18) Uani 1 1 d . . .
H16 H 0.3657 0.1830 1.0211 0.087 Uiso 1 1 calc R . .
C17 C 0.3155(12) 0.3142(6) 1.0065(5) 0.110(3) Uani 1 1 d . . .
H17 H 0.3068 0.3285 1.0680 0.132 Uiso 1 1 calc R . .
C18 C 0.2889(12) 0.3793(5) 0.9455(6) 0.113(3) Uani 1 1 d . . .
H18 H 0.2560 0.4368 0.9640 0.136 Uiso 1 1 calc R . .
C19 C 0.3106(11) 0.3601(5) 0.8562(5) 0.100(2) Uani 1 1 d . . .
H19 H 0.2957 0.4051 0.8143 0.121 Uiso 1 1 calc R . .
C20 C 0.3543(8) 0.2746(4) 0.8290(4) 0.0692(17) Uani 1 1 d . . .
H20 H 0.3680 0.2616 0.7682 0.083 Uiso 1 1 calc R . .
C21 C 0.1425(6) -0.3573(3) 0.3712(3) 0.0420(11) Uani 1 1 d . . .
H21A H 0.0221 -0.3799 0.3675 0.050 Uiso 1 1 calc R . .
H21B H 0.2178 -0.3965 0.4095 0.050 Uiso 1 1 calc R . .
C22 C 0.1740(6) -0.3648(3) 0.2735(4) 0.0455(12) Uani 1 1 d . . .
C23 C 0.2318(8) -0.4444(4) 0.2404(4) 0.0738(18) Uani 1 1 d . . .
H23 H 0.2562 -0.4916 0.2791 0.089 Uiso 1 1 calc R . .
C24 C 0.2539(12) -0.4548(5) 0.1506(6) 0.111(3) Uani 1 1 d . . .
H24 H 0.2923 -0.5093 0.1282 0.134 Uiso 1 1 calc R . .
C25 C 0.2196(13) -0.3851(7) 0.0932(6) 0.126(3) Uani 1 1 d . . .
H25 H 0.2335 -0.3930 0.0320 0.152 Uiso 1 1 calc R . .
C26 C 0.1654(10) -0.3047(5) 0.1256(5) 0.095(2) Uani 1 1 d . . .
H26 H 0.1441 -0.2569 0.0873 0.115 Uiso 1 1 calc R . .
C27 C 0.1424(8) -0.2950(4) 0.2155(4) 0.0667(16) Uani 1 1 d . . .
H27 H 0.1048 -0.2403 0.2379 0.080 Uiso 1 1 calc R . .
C28 C 0.0785(6) 0.9593(4) 0.1277(4) 0.0435(12) Uani 1 1 d . . .
C29 C -0.1732(7) 1.0699(4) 0.0503(3) 0.0470(12) Uani 1 1 d . . .
C30 C 0.4688(6) 0.6063(4) 0.5866(4) 0.0492(13) Uani 1 1 d . . .
C31 C 0.6263(6) 0.5916(4) 0.4393(3) 0.0471(12) Uani 1 1 d . . .
N1 N 0.3088(4) 0.0754(2) 0.4111(2) 0.0289(8) Uani 1 1 d . . .
N2 N 0.1329(4) 0.0754(2) 0.4108(2) 0.0278(8) Uani 1 1 d . . .
N3 N 0.1876(4) 0.1620(2) 0.3052(2) 0.0310(8) Uani 1 1 d . . .
N4 N 0.3080(4) -0.1238(2) 0.4686(2) 0.0284(8) Uani 1 1 d . . .
N5 N 0.1308(4) -0.1225(2) 0.4676(2) 0.0294(8) Uani 1 1 d . . .
N6 N 0.1763(4) -0.2621(2) 0.4164(2) 0.0335(8) Uani 1 1 d . . .
N7 N 0.3952(4) 0.0453(2) 0.6196(2) 0.0288(8) Uani 1 1 d . . .
N8 N 0.2203(4) 0.0423(2) 0.6220(2) 0.0278(8) Uani 1 1 d . . .
N9 N 0.3799(4) 0.0843(2) 0.7635(2) 0.0332(8) Uani 1 1 d . . .
N10 N 0.1189(5) 0.9387(3) 0.2025(3) 0.0516(11) Uani 1 1 d . . .
N11 N -0.2714(6) 1.1083(4) 0.0807(3) 0.0677(14) Uani 1 1 d . . .
N12 N 0.4531(6) 0.6704(3) 0.6340(4) 0.0731(14) Uani 1 1 d . . .
N13 N 0.6979(6) 0.6496(3) 0.4092(3) 0.0651(13) Uani 1 1 d . . .
O1 O 0.3366(5) 0.8329(3) 0.7347(3) 0.0598(10) Uani 1 1 d D . .
H1A H 0.358(8) 0.840(5) 0.7928(14) 0.090 Uiso 1 1 d DR . .
H1B H 0.342(8) 0.779(2) 0.710(4) 0.090 Uiso 1 1 d DR . .
Fe1 Fe 0.5000 0.0000 0.5000 0.02418(19) Uani 1 2 d S T P
Fe2 Fe 0.0000 0.0000 0.5000 0.02417(19) Uani 1 2 d S T P
Pt1 Pt 0.0000 1.0000 0.0000 0.03800(9) Uani 1 2 d S T P
Pt2 Pt 0.5000 0.5000 0.5000 0.03932(9) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 H1 124.7 . .
N1 C1 N3 110.6(3) . .
N3 C1 H1 124.7 . .
N2 C2 H2 124.5 . .
N2 C2 N3 110.9(3) . .
N3 C2 H2 124.5 . .
N4 C3 H3 124.3 . .
N4 C3 N6 111.5(3) . .
N6 C3 H3 124.3 . .
N5 C4 H4 124.4 . .
N5 C4 N6 111.2(3) . .
N6 C4 H4 124.4 . .
N7 C5 H5 124.6 . .
N7 C5 N9 110.8(4) . .
N9 C5 H5 124.6 . .
N8 C6 H6 124.4 . .
N8 C6 N9 111.2(3) . .
N9 C6 H6 124.4 . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
N3 C7 H7A 109.3 . .
N3 C7 H7B 109.3 . .
N3 C7 C8 111.5(3) . .
C9 C8 C7 121.4(4) . .
C9 C8 C13 118.2(5) . .
C13 C8 C7 120.4(5) . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.5(5) . .
C10 C9 H9 119.8 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.3(6) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.6 . .
C10 C11 C12 120.7(6) . .
C12 C11 H11 119.6 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.1(6) . .
C13 C12 H12 120.4 . .
C8 C13 C12 121.1(5) . .
C8 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
H14A C14 H14B 107.8 . .
C15 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
N9 C14 H14A 109.1 . .
N9 C14 H14B 109.1 . .
N9 C14 C15 112.5(4) . .
C16 C15 C14 118.6(5) . .
C16 C15 C20 118.1(5) . .
C20 C15 C14 123.3(5) . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.4(6) . .
C17 C16 H16 119.8 . .
C16 C17 H17 119.5 . .
C18 C17 C16 121.1(6) . .
C18 C17 H17 119.5 . .
C17 C18 H18 120.2 . .
C17 C18 C19 119.5(7) . .
C19 C18 H18 120.2 . .
C18 C19 H19 120.2 . .
C20 C19 C18 119.7(6) . .
C20 C19 H19 120.2 . .
C15 C20 H20 119.4 . .
C19 C20 C15 121.1(6) . .
C19 C20 H20 119.4 . .
H21A C21 H21B 107.9 . .
C22 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
N6 C21 H21A 109.2 . .
N6 C21 H21B 109.2 . .
N6 C21 C22 112.2(3) . .
C23 C22 C21 118.9(5) . .
C23 C22 C27 118.8(5) . .
C27 C22 C21 122.3(5) . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.1(6) . .
C24 C23 H23 119.9 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.3(7) . .
C25 C24 H24 119.8 . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.3(7) . .
C26 C25 H25 119.8 . .
C25 C26 H26 120.5 . .
C25 C26 C27 119.0(7) . .
C27 C26 H26 120.5 . .
C22 C27 H27 119.3 . .
C26 C27 C22 121.3(6) . .
C26 C27 H27 119.3 . .
N10 C28 Pt1 176.9(4) . .
N11 C29 Pt1 178.3(5) . .
N12 C30 Pt2 176.9(5) . .
N13 C31 Pt2 174.9(5) . .
C1 N1 N2 106.7(3) . .
C1 N1 Fe1 127.0(3) . .
N2 N1 Fe1 126.3(2) . .
C2 N2 N1 106.5(3) . .
C2 N2 Fe2 127.8(2) . .
N1 N2 Fe2 125.7(2) . .
C1 N3 C7 126.8(3) . .
C2 N3 C1 105.2(3) . .
C2 N3 C7 128.0(3) . .
C3 N4 N5 106.6(3) . .
C3 N4 Fe1 128.4(3) . .
N5 N4 Fe1 124.6(2) . .
C4 N5 N4 106.3(3) . .
C4 N5 Fe2 127.4(3) . .
N4 N5 Fe2 126.1(2) . .
C3 N6 C21 127.9(3) . .
C4 N6 C3 104.5(3) . .
C4 N6 C21 127.2(3) . .
C5 N7 N8 106.7(3) . .
C5 N7 Fe1 126.1(3) . .
N8 N7 Fe1 126.9(2) . .
C6 N8 N7 106.6(3) . .
C6 N8 Fe2 128.8(3) . .
N7 N8 Fe2 124.6(2) . .
C5 N9 C14 126.8(4) . .
C6 N9 C5 104.7(4) . .
C6 N9 C14 128.5(4) . .
H1A O1 H1B 117(7) . .
N1 Fe1 N1 180.00(13) . 2_656
N1 Fe1 N4 89.28(12) . .
N1 Fe1 N4 90.72(12) 2_656 .
N1 Fe1 N4 89.28(12) 2_656 2_656
N1 Fe1 N4 90.72(12) . 2_656
N1 Fe1 N7 88.92(12) 2_656 2_656
N1 Fe1 N7 91.09(12) . 2_656
N1 Fe1 N7 91.08(12) 2_656 .
N1 Fe1 N7 88.92(12) . .
N4 Fe1 N4 180.0 . 2_656
N7 Fe1 N4 90.57(12) 2_656 .
N7 Fe1 N4 90.57(12) . 2_656
N7 Fe1 N4 89.43(12) 2_656 2_656
N7 Fe1 N4 89.43(12) . .
N7 Fe1 N7 180.0 2_656 .
N2 Fe2 N2 180.0 2_556 .
N2 Fe2 N5 91.04(12) 2_556 .
N2 Fe2 N5 88.96(12) 2_556 2_556
N2 Fe2 N5 91.04(12) . 2_556
N2 Fe2 N5 88.96(12) . .
N2 Fe2 N8 90.50(12) 2_556 2_556
N2 Fe2 N8 89.50(12) . 2_556
N2 Fe2 N8 90.50(12) . .
N2 Fe2 N8 89.50(12) 2_556 .
N5 Fe2 N5 180.0 2_556 .
N8 Fe2 N5 89.01(12) 2_556 2_556
N8 Fe2 N5 90.99(12) . 2_556
N8 Fe2 N5 89.01(12) . .
N8 Fe2 N5 90.99(12) 2_556 .
N8 Fe2 N8 180.00(13) 2_556 .
C28 Pt1 C28 180.0 . 2_575
C28 Pt1 C29 87.12(19) . .
C28 Pt1 C29 87.12(19) 2_575 2_575
C28 Pt1 C29 92.88(19) . 2_575
C28 Pt1 C29 92.88(19) 2_575 .
C29 Pt1 C29 180.0 2_575 .
C30 Pt2 C30 180.0 2_666 .
C30 Pt2 C31 86.88(19) 2_666 2_666
C30 Pt2 C31 86.88(19) . .
C30 Pt2 C31 93.12(19) 2_666 .
C30 Pt2 C31 93.12(19) . 2_666
C31 Pt2 C31 180.0 . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 N1 1.303(5) .
C1 N3 1.343(5) .
C2 H2 0.9300 .
C2 N2 1.301(5) .
C2 N3 1.340(4) .
C3 H3 0.9300 .
C3 N4 1.293(5) .
C3 N6 1.351(5) .
C4 H4 0.9300 .
C4 N5 1.306(5) .
C4 N6 1.345(5) .
C5 H5 0.9300 .
C5 N7 1.298(5) .
C5 N9 1.344(5) .
C6 H6 0.9300 .
C6 N8 1.291(5) .
C6 N9 1.344(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.498(6) .
C7 N3 1.474(5) .
C8 C9 1.378(6) .
C8 C13 1.380(7) .
C9 H9 0.9300 .
C9 C10 1.387(7) .
C10 H10 0.9300 .
C10 C11 1.356(8) .
C11 H11 0.9300 .
C11 C12 1.361(8) .
C12 H12 0.9300 .
C12 C13 1.396(7) .
C13 H13 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.502(6) .
C14 N9 1.472(5) .
C15 C16 1.375(6) .
C15 C20 1.378(7) .
C16 H16 0.9300 .
C16 C17 1.362(8) .
C17 H17 0.9300 .
C17 C18 1.352(9) .
C18 H18 0.9300 .
C18 C19 1.369(9) .
C19 H19 0.9300 .
C19 C20 1.366(8) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.509(6) .
C21 N6 1.461(5) .
C22 C23 1.366(7) .
C22 C27 1.379(7) .
C23 H23 0.9300 .
C23 C24 1.369(8) .
C24 H24 0.9300 .
C24 C25 1.373(10) .
C25 H25 0.9300 .
C25 C26 1.360(10) .
C26 H26 0.9300 .
C26 C27 1.371(8) .
C27 H27 0.9300 .
C28 N10 1.143(5) .
C28 Pt1 1.988(5) .
C29 N11 1.136(6) .
C29 Pt1 1.999(5) .
C30 N12 1.148(6) .
C30 Pt2 1.983(5) .
C31 N13 1.155(6) .
C31 Pt2 1.996(5) .
N1 N2 1.387(4) .
N1 Fe1 2.179(3) .
N2 Fe2 2.176(3) .
N4 N5 1.397(4) .
N4 Fe1 2.210(3) .
N5 Fe2 2.195(3) .
N7 N8 1.388(4) .
N7 Fe1 2.182(3) .
N8 Fe2 2.195(3) .
O1 H1A 0.83(2) .
O1 H1B 0.84(2) .
Fe1 N1 2.179(3) 2_656
Fe1 N4 2.210(3) 2_656
Fe1 N7 2.182(3) 2_656
Fe2 N2 2.176(3) 2_556
Fe2 N5 2.195(3) 2_556
Fe2 N8 2.195(3) 2_556
Pt1 C28 1.988(5) 2_575
Pt1 C29 1.999(5) 2_575
Pt2 C30 1.983(5) 2_666
Pt2 C31 1.996(5) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O1 0.93 2.22 3.130(5) 166.5 2_666
C5 H5 N10 0.93 2.23 3.119(6) 159.8 2_666
O1 H1A N11 0.83(2) 2.22(4) 2.944(6) 147(6) 2_576
O1 H1B N12 0.84(2) 2.21(3) 2.995(6) 156(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 N1 N2 C2 0.7(4)
C1 N1 N2 Fe2 179.6(3)
C3 N4 N5 C4 -0.8(4)
C3 N4 N5 Fe2 -175.2(3)
C5 N7 N8 C6 -0.2(4)
C5 N7 N8 Fe2 -178.5(3)
C7 C8 C9 C10 -178.6(4)
C7 C8 C13 C12 179.4(5)
C8 C7 N3 C1 -137.9(4)
C8 C7 N3 C2 40.4(6)
C8 C9 C10 C11 -1.6(7)
C9 C8 C13 C12 -0.6(7)
C9 C10 C11 C12 1.1(8)
C10 C11 C12 C13 -0.3(9)
C11 C12 C13 C8 0.1(8)
C13 C8 C9 C10 1.4(7)
C14 C15 C16 C17 175.9(6)
C14 C15 C20 C19 -177.5(6)
C15 C14 N9 C5 114.4(5)
C15 C14 N9 C6 -64.3(6)
C15 C16 C17 C18 3.9(12)
C16 C15 C20 C19 0.9(9)
C16 C17 C18 C19 -3.4(14)
C17 C18 C19 C20 1.7(13)
C18 C19 C20 C15 -0.5(11)
C20 C15 C16 C17 -2.6(9)
C21 C22 C23 C24 177.0(6)
C21 C22 C27 C26 -177.4(6)
C22 C21 N6 C3 -62.1(6)
C22 C21 N6 C4 110.0(5)
C22 C23 C24 C25 0.5(12)
C23 C22 C27 C26 1.0(9)
C23 C24 C25 C26 0.8(14)
C24 C25 C26 C27 -1.2(14)
C25 C26 C27 C22 0.3(11)
C27 C22 C23 C24 -1.4(9)
N1 C1 N3 C2 0.2(5)
N1 C1 N3 C7 178.8(4)
N2 C2 N3 C1 0.2(5)
N2 C2 N3 C7 -178.3(4)
N3 C1 N1 N2 -0.5(5)
N3 C1 N1 Fe1 178.8(3)
N3 C2 N2 N1 -0.5(5)
N3 C2 N2 Fe2 -179.5(3)
N3 C7 C8 C9 42.4(6)
N3 C7 C8 C13 -137.6(4)
N4 C3 N6 C4 -0.5(5)
N4 C3 N6 C21 173.0(4)
N5 C4 N6 C3 0.0(5)
N5 C4 N6 C21 -173.6(4)
N6 C3 N4 N5 0.8(5)
N6 C3 N4 Fe1 -172.3(3)
N6 C4 N5 N4 0.5(5)
N6 C4 N5 Fe2 174.8(3)
N6 C21 C22 C23 148.4(5)
N6 C21 C22 C27 -33.2(6)
N7 C5 N9 C6 -1.2(5)
N7 C5 N9 C14 179.9(4)
N8 C6 N9 C5 1.0(5)
N8 C6 N9 C14 180.0(4)
N9 C5 N7 N8 0.9(5)
N9 C5 N7 Fe1 -172.8(3)
N9 C6 N8 N7 -0.5(5)
N9 C6 N8 Fe2 177.7(3)
N9 C14 C15 C16 154.4(5)
N9 C14 C15 C20 -27.2(7)
Fe1 N1 N2 C2 -178.7(3)
Fe1 N1 N2 Fe2 0.2(4)
Fe1 N4 N5 C4 172.7(3)
Fe1 N4 N5 Fe2 -1.8(4)
Fe1 N7 N8 C6 173.4(3)
Fe1 N7 N8 Fe2 -5.0(4)
