#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:16:03 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041874.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_7041874
loop_
_publ_author_name
'Schäfer, Bernhard'
'Bauer, Thomas'
'Faus, Isabelle'
'Wolny, Juliusz A.'
'Dahms, Fabian'
'Fuhr, Olaf'
'Lebedkin, Sergei'
'Wille, Hans-Christian'
'Schlage, Kai'
'Chevalier, Katharina'
'Rupp, Fabian'
'Diller, Rolf'
'Schünemann, Volker'
'Kappes, Manfred M.'
'Ruben, Mario'
_publ_section_title
;
 A luminescent Pt2Fe spin crossover complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2289
_journal_page_last               2302
_journal_paper_doi               10.1039/c6dt04360g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C40 H43 N8 Pt, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H49 F6 N10 P Pt'
_chemical_formula_weight         1057.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.216(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3199(10)
_cell_length_b                   6.7600(3)
_cell_length_c                   21.6583(12)
_cell_measurement_reflns_used    22820
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.35
_cell_volume                     2330.5(2)
_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      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9533
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.559
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.6926
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.702
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0490
_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)+(0.0625P)²+15.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4322
_reflns_number_total             4574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04360g2.cif
_cod_data_source_block           bsk-30_sq
_cod_depositor_comments
'Adding full bibliography for 7041874--7041876.cif.'
_cod_database_code               7041874
_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, {H30A,H30B,H30C} of C30, {H31A,H31B,H31C} of C31, {H33A,
  H33B,H33C} of C33, {H34A,H34B,H34C} of C34, {H37A,H37B,H37C} of C37, {H36A,
  H36B,H36C} of C36
 At 1.5 times of:
  {H39A,H39B,H39C} of C39
2. Rigid body (RIGU) restrains
 C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
4.a Me refined with riding coordinates:
 C33(H33A,H33B,H33C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Pt1 Pt 0.54229(2) 0.7500 0.63974(2) 0.02608(16) Uani 1 2 d S T P
N1 N 0.7893(5) 0.7500 0.3915(5) 0.044(2) Uani 1 2 d S T P
N2 N 0.7116(5) 0.7500 0.3444(4) 0.0332(17) Uani 1 2 d S T P
N3 N 0.5663(5) 0.7500 0.3095(4) 0.0327(17) Uani 1 2 d S T P
N4 N 0.4229(5) 0.7500 0.2659(4) 0.0397(19) Uani 1 2 d S T P
N5 N 0.3490(5) 0.7500 0.2768(5) 0.048(2) Uani 1 2 d S T P
N6 N 0.6569(5) 0.7500 0.7166(4) 0.0325(17) Uani 1 2 d S T P
N7 N 0.5085(4) 0.7500 0.7155(3) 0.0251(14) Uani 1 2 d S T P
N8 N 0.4158(4) 0.7500 0.5892(4) 0.0275(15) Uani 1 2 d S T P
C1 C 0.5706(5) 0.7500 0.5610(4) 0.0288(18) Uani 1 2 d S TU P
C2 C 0.5801(6) 0.7500 0.5083(5) 0.0349(19) Uani 1 2 d S TU P
C3 C 0.8378(8) 0.7500 0.3560(7) 0.054(3) Uani 1 2 d S T P
H3 H 0.8975 0.7500 0.3757 0.064 Uiso 1 2 calc RS T P
C4 C 0.7915(8) 0.7500 0.2887(6) 0.056(3) Uani 1 2 d S T P
H4 H 0.8118 0.7500 0.2539 0.068 Uiso 1 2 calc RS T P
C5 C 0.7107(8) 0.7500 0.2818(6) 0.052(3) Uani 1 2 d S T P
H5 H 0.6625 0.7500 0.2407 0.062 Uiso 1 2 calc RS T P
C6 C 0.6393(6) 0.7500 0.3620(4) 0.0277(18) Uani 1 2 d S T P
C7 C 0.6504(6) 0.7500 0.4284(4) 0.0309(19) Uani 1 2 d S T P
H7 H 0.7050 0.7500 0.4633 0.037 Uiso 1 2 calc RS T P
C8 C 0.5796(6) 0.7500 0.4425(5) 0.0299(18) Uani 1 2 d S T P
C9 C 0.4996(6) 0.7500 0.3879(5) 0.035(2) Uani 1 2 d S T P
H9 H 0.4488 0.7500 0.3949 0.042 Uiso 1 2 calc RS T P
C10 C 0.4999(6) 0.7500 0.3244(5) 0.033(2) Uani 1 2 d S T P
C11 C 0.4091(8) 0.7500 0.2010(6) 0.052(3) Uani 1 2 d S T P
H11 H 0.4510 0.7500 0.1831 0.063 Uiso 1 2 calc RS T P
C12 C 0.3248(8) 0.7500 0.1647(7) 0.065(4) Uani 1 2 d S T P
H12 H 0.2955 0.7500 0.1173 0.077 Uiso 1 2 calc RS T P
C13 C 0.2911(7) 0.7500 0.2145(7) 0.058(3) Uani 1 2 d S T P
H13 H 0.2325 0.7500 0.2042 0.070 Uiso 1 2 calc RS T P
C14 C 0.7326(6) 0.7500 0.7131(6) 0.042(2) Uani 1 2 d S T P
H14 H 0.7359 0.7500 0.6704 0.051 Uiso 1 2 calc RS T P
C15 C 0.8066(6) 0.7500 0.7711(6) 0.044(2) Uani 1 2 d S T P
H15 H 0.8595 0.7500 0.7674 0.053 Uiso 1 2 calc RS T P
C16 C 0.8032(6) 0.7500 0.8334(5) 0.041(2) Uani 1 2 d S T P
C17 C 0.7252(6) 0.7500 0.8362(5) 0.035(2) Uani 1 2 d S T P
H17 H 0.7211 0.7500 0.8787 0.042 Uiso 1 2 calc RS T P
C18 C 0.6526(5) 0.7500 0.7782(4) 0.0294(18) Uani 1 2 d S T P
C19 C 0.5675(5) 0.7500 0.7780(4) 0.0292(18) Uani 1 2 d S T P
C20 C 0.5455(6) 0.7500 0.8333(5) 0.036(2) Uani 1 2 d S T P
H20 H 0.5876 0.7500 0.8777 0.043 Uiso 1 2 calc RS T P
C21 C 0.4615(6) 0.7500 0.8224(5) 0.034(2) Uani 1 2 d S T P
C22 C 0.4006(6) 0.7500 0.7569(5) 0.0321(19) Uani 1 2 d S T P
H22 H 0.3426 0.7500 0.7490 0.039 Uiso 1 2 calc RS T P
C23 C 0.4257(5) 0.7500 0.7033(4) 0.0261(17) Uani 1 2 d S T P
C24 C 0.3728(5) 0.7500 0.6302(4) 0.0277(18) Uani 1 2 d S T P
C25 C 0.2855(6) 0.7500 0.6045(5) 0.0305(19) Uani 1 2 d S T P
H25 H 0.2566 0.7500 0.6338 0.037 Uiso 1 2 calc RS T P
C26 C 0.2413(5) 0.7500 0.5357(5) 0.035(2) Uani 1 2 d S T P
C27 C 0.2861(6) 0.7500 0.4955(5) 0.036(2) Uani 1 2 d S T P
H27 H 0.2572 0.7500 0.4480 0.043 Uiso 1 2 calc RS T P
C28 C 0.3738(6) 0.7500 0.5240(5) 0.034(2) Uani 1 2 d S T P
H28 H 0.4037 0.7500 0.4955 0.040 Uiso 1 2 calc RS T P
C29 C 0.8828(6) 0.7500 0.9005(6) 0.044(2) Uani 1 2 d S T P
C30 C 0.9632(7) 0.7500 0.8888(7) 0.068(4) Uani 1 2 d S T P
H30A H 0.9707 0.8794 0.8714 0.081 Uiso 0.5 1 calc GR . .
H30B H 0.9603 0.6471 0.8560 0.081 Uiso 0.5 1 calc GR . .
H30C H 1.0109 0.7235 0.9312 0.081 Uiso 0.5 1 calc GR . .
C31 C 0.8793(6) 0.5599(17) 0.9387(5) 0.077(3) Uani 1 1 d . . .
H31A H 0.9223 0.5659 0.9845 0.092 Uiso 1 1 calc GR . .
H31B H 0.8895 0.4448 0.9155 0.092 Uiso 1 1 calc GR . .
H31C H 0.8237 0.5482 0.9403 0.092 Uiso 1 1 calc GR . .
C32 C 0.4345(6) 0.7500 0.8828(5) 0.039(2) Uani 1 2 d S T P
C33 C 0.5080(8) 0.7500 0.9499(5) 0.062(4) Uani 1 2 d S T P
H33A H 0.4880 0.7789 0.9855 0.075 Uiso 0.5 1 calc R . .
H33B H 0.5485 0.8513 0.9500 0.075 Uiso 0.5 1 calc R . .
H33C H 0.5351 0.6199 0.9579 0.075 Uiso 0.5 1 calc R . .
C34 C 0.3840(6) 0.5670(15) 0.8787(4) 0.063(2) Uani 1 1 d . . .
H34A H 0.3678 0.5623 0.9172 0.075 Uiso 1 1 calc GR . .
H34B H 0.4178 0.4502 0.8792 0.075 Uiso 1 1 calc GR . .
H34C H 0.3334 0.5689 0.8370 0.075 Uiso 1 1 calc GR . .
C35 C 0.1447(6) 0.7500 0.5028(5) 0.039(2) Uani 1 2 d S T P
C36 C 0.1046(6) 0.7500 0.5545(6) 0.048(3) Uani 1 2 d S T P
H36A H 0.0454 0.7888 0.5325 0.057 Uiso 0.5 1 calc GR . .
H36B H 0.1343 0.8441 0.5904 0.057 Uiso 0.5 1 calc GR . .
H36C H 0.1084 0.6171 0.5735 0.057 Uiso 0.5 1 calc GR . .
C37 C 0.1143(4) 0.5642(12) 0.4581(4) 0.0510(19) Uani 1 1 d . . .
H37A H 0.1370 0.4455 0.4852 0.061 Uiso 1 1 calc GR . .
H37B H 0.1340 0.5702 0.4215 0.061 Uiso 1 1 calc GR . .
H37C H 0.0528 0.5593 0.4393 0.061 Uiso 1 1 calc GR . .
P1 P 0.9643(3) 0.2500 0.7553(3) 0.0867(13) Uani 1 2 d S T P
F1 F 1.0022(7) 0.2500 0.7004(5) 0.096(3) Uani 1 2 d S T P
F2 F 1.0273(7) 0.4183(15) 0.7944(5) 0.141(3) Uani 1 1 d . . .
F3 F 0.9011(6) 0.4187(15) 0.7146(6) 0.148(4) Uani 1 1 d . . .
F4 F 0.9241(10) 0.2500 0.8083(7) 0.138(5) Uani 1 2 d S T P
N9 N 0.1957(8) 0.7500 0.7451(9) 0.097(5) Uani 1 2 d S T P
C38 C 0.1224(9) 0.7500 0.7219(8) 0.066(4) Uani 1 2 d S T P
C39 C 0.0349(9) 0.7500 0.6908(9) 0.075(4) Uani 1 2 d S T P
H39A H 0.0117 0.8224 0.7187 0.113 Uiso 0.5 1 calc GR . .
H39B H 0.0143 0.6134 0.6849 0.113 Uiso 0.5 1 calc GR . .
H39C H 0.0172 0.8142 0.6468 0.113 Uiso 0.5 1 calc GR . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -2 0.1035
2 1 4 0.1030
4 0 2 0.1156
4 -2 -4 0.1060
3 0 -4 0.0727
0 1 4 0.0901
1 0 4 0.1018
-4 0 3 0.1183
-4 -2 1 0.1147
-4 0 -3 0.1309
-4 1 -1 0.1129
-4 2 2 0.0768
-3 0 4 0.0929
-1 -4 -1 0.1029
0 -2 -4 0.0921
0 0 -4 0.1147
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
N6 Pt1 N8 160.7(3) . .
N7 Pt1 N6 80.2(3) . .
N7 Pt1 N8 80.5(3) . .
N7 Pt1 C1 177.3(3) . .
C1 Pt1 N6 102.5(3) . .
C1 Pt1 N8 96.8(3) . .
N2 N1 C3 103.5(9) . .
N1 N2 C5 112.2(9) . .
N1 N2 C6 121.1(8) . .
C5 N2 C6 126.7(9) . .
C10 N3 C6 114.9(8) . .
N5 N4 C10 116.7(9) . .
C11 N4 N5 112.6(9) . .
C11 N4 C10 130.7(10) . .
C13 N5 N4 101.7(10) . .
C14 N6 Pt1 127.9(7) . .
C14 N6 C18 119.1(8) . .
C18 N6 Pt1 113.0(6) . .
C19 N7 Pt1 119.2(6) . .
C19 N7 C23 121.9(7) . .
C23 N7 Pt1 118.8(6) . .
C24 N8 Pt1 113.5(6) . .
C28 N8 Pt1 127.2(7) . .
C28 N8 C24 119.3(8) . .
C2 C1 Pt1 173.9(8) . .
C1 C2 C8 172.5(10) . .
N1 C3 H3 124.0 . .
N1 C3 C4 112.1(11) . .
C4 C3 H3 124.0 . .
C3 C4 H4 127.3 . .
C5 C4 C3 105.5(10) . .
C5 C4 H4 127.3 . .
N2 C5 H5 126.6 . .
C4 C5 N2 106.8(10) . .
C4 C5 H5 126.6 . .
N3 C6 N2 113.9(8) . .
N3 C6 C7 126.2(9) . .
C7 C6 N2 119.8(8) . .
C6 C7 H7 121.2 . .
C6 C7 C8 117.5(8) . .
C8 C7 H7 121.2 . .
C2 C8 C9 116.8(8) . .
C7 C8 C2 124.7(8) . .
C7 C8 C9 118.5(8) . .
C8 C9 H9 121.8 . .
C10 C9 C8 116.3(9) . .
C10 C9 H9 121.8 . .
N3 C10 N4 112.5(9) . .
N3 C10 C9 126.5(9) . .
C9 C10 N4 120.9(9) . .
N4 C11 H11 125.8 . .
N4 C11 C12 108.5(13) . .
C12 C11 H11 125.8 . .
C11 C12 H12 128.3 . .
C11 C12 C13 103.4(11) . .
C13 C12 H12 128.3 . .
N5 C13 C12 113.8(11) . .
N5 C13 H13 123.1 . .
C12 C13 H13 123.1 . .
N6 C14 H14 119.4 . .
N6 C14 C15 121.3(10) . .
C15 C14 H14 119.4 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.2(10) . .
C16 C15 H15 119.9 . .
C15 C16 C17 117.8(9) . .
C15 C16 C29 123.4(10) . .
C17 C16 C29 118.8(10) . .
C16 C17 H17 119.5 . .
C16 C17 C18 121.1(9) . .
C18 C17 H17 119.5 . .
N6 C18 C17 120.5(8) . .
N6 C18 C19 116.0(7) . .
C17 C18 C19 123.5(8) . .
N7 C19 C18 111.6(8) . .
N7 C19 C20 120.7(8) . .
C20 C19 C18 127.7(8) . .
C19 C20 H20 120.6 . .
C21 C20 C19 118.7(8) . .
C21 C20 H20 120.6 . .
C20 C21 C22 119.9(9) . .
C20 C21 C32 120.2(8) . .
C22 C21 C32 119.9(8) . .
C21 C22 H22 120.4 . .
C23 C22 C21 119.2(8) . .
C23 C22 H22 120.4 . .
N7 C23 C22 119.5(8) . .
N7 C23 C24 111.8(7) . .
C22 C23 C24 128.7(8) . .
N8 C24 C23 115.4(7) . .
N8 C24 C25 121.6(8) . .
C25 C24 C23 123.0(8) . .
C24 C25 H25 120.5 . .
C26 C25 C24 119.0(9) . .
C26 C25 H25 120.5 . .
C25 C26 C35 122.6(9) . .
C27 C26 C25 118.2(8) . .
C27 C26 C35 119.3(9) . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.4(9) . .
C28 C27 H27 119.8 . .
N8 C28 C27 121.5(9) . .
N8 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C30 C29 C16 112.2(10) . .
C30 C29 C31 108.9(6) . .
C30 C29 C31 108.9(7) . 4_575
C31 C29 C16 107.0(6) 4_575 .
C31 C29 C16 107.0(6) . .
C31 C29 C31 112.9(13) . 4_575
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C21 113.1(9) . .
C34 C32 C21 108.2(5) 4_575 .
C34 C32 C21 108.2(5) . .
C34 C32 C33 107.9(6) . .
C34 C32 C33 107.9(6) 4_575 .
C34 C32 C34 111.4(10) 4_575 .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C26 C35 C37 109.2(6) . 4_575
C26 C35 C37 109.2(6) . .
C36 C35 C26 112.7(8) . .
C36 C35 C37 108.5(6) . 4_575
C36 C35 C37 108.5(6) . .
C37 C35 C37 108.6(9) . 4_575
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
F1 P1 F2 90.0(5) . .
F1 P1 F2 90.0(5) . 4_565
F1 P1 F3 89.0(5) . 4_565
F1 P1 F3 89.0(5) . .
F2 P1 F2 92.7(9) . 4_565
F2 P1 F3 87.7(6) 4_565 4_565
F2 P1 F3 178.9(6) 4_565 .
F2 P1 F3 179.0(6) . 4_565
F2 P1 F3 87.7(6) . .
F3 P1 F3 91.9(10) . 4_565
F4 P1 F1 178.3(9) . .
F4 P1 F2 91.1(6) . 4_565
F4 P1 F2 91.1(6) . .
F4 P1 F3 89.9(6) . 4_565
F4 P1 F3 89.9(6) . .
N9 C38 C39 176.9(18) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N6 2.026(7) .
Pt1 N7 1.949(7) .
Pt1 N8 2.027(7) .
Pt1 C1 1.952(8) .
N1 N2 1.330(12) .
N1 C3 1.344(14) .
N2 C5 1.350(13) .
N2 C6 1.446(12) .
N3 C6 1.326(12) .
N3 C10 1.311(13) .
N4 N5 1.391(13) .
N4 C10 1.432(12) .
N4 C11 1.330(15) .
N5 C13 1.327(15) .
N6 C14 1.343(13) .
N6 C18 1.363(12) .
N7 C19 1.336(11) .
N7 C23 1.351(11) .
N8 C24 1.365(12) .
N8 C28 1.308(12) .
C1 C2 1.215(13) .
C2 C8 1.422(13) .
C3 H3 0.9500 .
C3 C4 1.360(18) .
C4 H4 0.9500 .
C4 C5 1.347(17) .
C5 H5 0.9500 .
C6 C7 1.373(12) .
C7 H7 0.9500 .
C7 C8 1.375(13) .
C8 C9 1.424(13) .
C9 H9 0.9500 .
C9 C10 1.377(14) .
C11 H11 0.9500 .
C11 C12 1.358(17) .
C12 H12 0.9500 .
C12 C13 1.41(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.397(15) .
C15 H15 0.9500 .
C15 C16 1.374(16) .
C16 C17 1.376(14) .
C16 C29 1.559(13) .
C17 H17 0.9500 .
C17 C18 1.384(12) .
C18 C19 1.471(13) .
C19 C20 1.393(14) .
C20 H20 0.9500 .
C20 C21 1.379(13) .
C21 C22 1.395(13) .
C21 C32 1.553(13) .
C22 H22 0.9500 .
C22 C23 1.393(13) .
C23 C24 1.483(12) .
C24 C25 1.391(13) .
C25 H25 0.9500 .
C25 C26 1.380(13) .
C26 C27 1.376(14) .
C26 C35 1.539(12) .
C27 H27 0.9500 .
C27 C28 1.396(13) .
C28 H28 0.9500 .
C29 C30 1.512(16) .
C29 C31 1.542(12) .
C29 C31 1.542(12) 4_575
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.507(14) .
C32 C34 1.497(11) .
C32 C34 1.497(10) 4_575
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.532(16) .
C35 C37 1.546(9) .
C35 C37 1.546(9) 4_575
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
P1 F1 1.569(10) .
P1 F2 1.573(10) .
P1 F2 1.573(10) 4_565
P1 F3 1.586(10) 4_565
P1 F3 1.586(10) .
P1 F4 1.559(12) .
N9 C38 1.166(18) .
C38 C39 1.40(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Pt1 N6 C14 C15 180.000(3) .
Pt1 N6 C18 C17 180.000(4) .
Pt1 N6 C18 C19 0.000(4) .
Pt1 N7 C19 C18 0.000(4) .
Pt1 N7 C19 C20 180.000(4) .
Pt1 N7 C23 C22 180.000(3) .
Pt1 N7 C23 C24 0.000(4) .
Pt1 N8 C24 C23 0.000(3) .
Pt1 N8 C24 C25 180.000(3) .
Pt1 N8 C28 C27 180.000(3) .
N1 N2 C5 C4 0.000(2) .
N1 N2 C6 N3 180.000(2) .
N1 N2 C6 C7 0.000(3) .
N1 C3 C4 C5 0.000(3) .
N2 N1 C3 C4 0.000(3) .
N2 C6 C7 C8 180.000(2) .
N3 C6 C7 C8 0.000(3) .
N4 N5 C13 C12 0.000(1) .
N4 C11 C12 C13 0.000(2) .
N5 N4 C10 N3 180.000(1) .
N5 N4 C10 C9 0.000(2) .
N5 N4 C11 C12 0.000(1) .
N6 C14 C15 C16 0.000(6) .
N6 C18 C19 N7 0.000(4) .
N6 C18 C19 C20 180.000(5) .
N7 C19 C20 C21 0.000(5) .
N7 C23 C24 N8 0.000(3) .
N7 C23 C24 C25 180.000(4) .
N8 C24 C25 C26 0.000(4) .
C2 C8 C9 C10 180.000(2) .
C3 N1 N2 C5 0.000(2) .
C3 N1 N2 C6 180.000(2) .
C3 C4 C5 N2 0.000(2) .
C5 N2 C6 N3 0.000(2) .
C5 N2 C6 C7 180.000(2) .
C6 N2 C5 C4 180.000(2) .
C6 N3 C10 N4 180.000(2) .
C6 N3 C10 C9 0.000(3) .
C6 C7 C8 C2 180.000(3) .
C6 C7 C8 C9 0.000(3) .
C7 C8 C9 C10 0.000(3) .
C8 C9 C10 N3 0.000(3) .
C8 C9 C10 N4 180.000(2) .
C10 N3 C6 N2 180.000(2) .
C10 N3 C6 C7 0.000(2) .
C10 N4 N5 C13 180.000(1) .
C10 N4 C11 C12 180.000(2) .
C11 N4 N5 C13 0.000(2) .
C11 N4 C10 N3 0.000(2) .
C11 N4 C10 C9 180.000(2) .
C11 C12 C13 N5 0.000(1) .
C14 N6 C18 C17 0.000(5) .
C14 N6 C18 C19 180.000(4) .
C14 C15 C16 C17 0.000(5) .
C14 C15 C16 C29 180.000(5) .
C15 C16 C17 C18 0.000(6) .
C15 C16 C29 C30 0.000(6) .
C15 C16 C29 C31 119.4(8) 4_575
C15 C16 C29 C31 -119.4(8) .
C16 C17 C18 N6 0.000(5) .
C16 C17 C18 C19 180.000(5) .
C17 C16 C29 C30 180.000(6) .
C17 C16 C29 C31 60.6(8) .
C17 C16 C29 C31 -60.6(8) 4_575
C17 C18 C19 N7 180.000(4) .
C17 C18 C19 C20 0.000(6) .
C18 N6 C14 C15 0.000(6) .
C18 C19 C20 C21 180.000(5) .
C19 N7 C23 C22 0.000(4) .
C19 N7 C23 C24 180.000(4) .
C19 C20 C21 C22 0.000(6) .
C19 C20 C21 C32 180.000(5) .
C20 C21 C22 C23 0.000(6) .
C20 C21 C32 C33 0.000(7) .
C20 C21 C32 C34 119.6(6) 4_575
C20 C21 C32 C34 -119.6(6) .
C21 C22 C23 N7 0.000(5) .
C21 C22 C23 C24 180.000(4) .
C22 C21 C32 C33 180.000(5) .
C22 C21 C32 C34 -60.4(6) 4_575
C22 C21 C32 C34 60.4(6) .
C22 C23 C24 N8 180.000(4) .
C22 C23 C24 C25 0.000(5) .
C23 N7 C19 C18 180.000(4) .
C23 N7 C19 C20 0.000(5) .
C23 C24 C25 C26 180.000(3) .
C24 N8 C28 C27 0.000(4) .
C24 C25 C26 C27 0.000(4) .
C24 C25 C26 C35 180.000(3) .
C25 C26 C27 C28 0.000(4) .
C25 C26 C35 C36 0.000(4) .
C25 C26 C35 C37 120.7(6) 4_575
C25 C26 C35 C37 -120.7(6) .
C26 C27 C28 N8 0.000(4) .
C27 C26 C35 C36 180.000(3) .
C27 C26 C35 C37 59.3(6) .
C27 C26 C35 C37 -59.3(6) 4_575
C28 N8 C24 C23 180.000(3) .
C28 N8 C24 C25 0.000(4) .
C29 C16 C17 C18 180.000(5) .
C32 C21 C22 C23 180.000(4) .
C35 C26 C27 C28 180.000(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.234 -0.040 0.948 155 18 'C2 H3 N'
2 0.766 -0.023 1.052 155 18 'C2 H3 N'
3 0.179 0.250 0.398 11 1 ' '
4 0.821 0.750 0.602 11 1 ' '
