#------------------------------------------------------------------------------
#$Date: 2022-07-06 01:10:43 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567235.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_1567235
loop_
_publ_author_name
'Li, Shao-Chuan'
'Liu, Caiping'
'chen, qihui'
'Jiang, Feilong'
'Yuan, Daqiang'
'Sun, Qing-Fu'
'Hong, Maochun'
_publ_section_title
;
 Adaptive coordination assemblies based on a flexible
 tetraazacyclododecane ligand for promoting carbon dioxide fixation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03093D
_journal_year                    2022
_chemical_formula_sum            'C52 H40 B2 F8 N4 P2 Pt'
_chemical_formula_weight         1151.53
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc7546q
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-06-23 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.289(2)
_cell_length_b                   16.021(3)
_cell_length_c                   13.684(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2354.2(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19782
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.7252
_exptl_absorpt_correction_T_min  0.3995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.307
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3544
_reflns_number_total             4368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc03093d2.cif
_cod_data_source_block           sk15arev
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2354.3(8)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               1567235
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.81183(3) 0.7500 0.71515(3) 0.02844(14) Uani 1 2 d S . .
P1 P 0.80468(16) 0.60620(10) 0.71736(12) 0.0323(4) Uani 1 1 d D . .
C11 C 0.9573(6) 0.5571(3) 0.7545(5) 0.0377(15) Uani 1 1 d D . .
C12 C 1.0186(7) 0.5453(4) 0.6816(6) 0.055(2) Uani 1 1 d D . .
H12A H 0.9795 0.5606 0.6120 0.065 Uiso 1 1 calc R . .
C13 C 1.1363(8) 0.5114(5) 0.7109(8) 0.074(3) Uani 1 1 d D . .
H13A H 1.1793 0.5050 0.6617 0.088 Uiso 1 1 calc R . .
C14 C 1.1925(8) 0.4867(5) 0.8108(8) 0.071(3) Uani 1 1 d D . .
H14A H 1.2731 0.4624 0.8300 0.086 Uiso 1 1 calc R . .
C15 C 1.1329(8) 0.4972(5) 0.8816(7) 0.062(2) Uani 1 1 d D . .
H15A H 1.1726 0.4803 0.9505 0.075 Uiso 1 1 calc R . .
C16 C 1.0141(6) 0.5323(4) 0.8556(5) 0.0464(18) Uani 1 1 d D . .
H16A H 0.9728 0.5391 0.9060 0.056 Uiso 1 1 calc R . .
C21 C 0.7133(5) 0.5562(4) 0.7909(3) 0.0355(15) Uani 1 1 d D . .
C22 C 0.7244(7) 0.4705(4) 0.8117(5) 0.0413(16) Uani 1 1 d D . .
H22A H 0.7847 0.4385 0.7927 0.050 Uiso 1 1 calc R . .
C23 C 0.6474(7) 0.4324(5) 0.8600(5) 0.0457(17) Uani 1 1 d D . .
H23A H 0.6530 0.3739 0.8720 0.055 Uiso 1 1 calc R . .
C24 C 0.5626(7) 0.4793(5) 0.8908(5) 0.0475(18) Uani 1 1 d D . .
H24A H 0.5085 0.4528 0.9223 0.057 Uiso 1 1 calc R . .
C25 C 0.5564(7) 0.5638(5) 0.8760(5) 0.0492(18) Uani 1 1 d D . .
H25A H 0.4997 0.5957 0.8995 0.059 Uiso 1 1 calc R . .
C26 C 0.6318(7) 0.6040(4) 0.8269(5) 0.0445(17) Uani 1 1 d D . .
H26A H 0.6279 0.6628 0.8180 0.053 Uiso 1 1 calc R . .
C31 C 0.7247(10) 0.5757(11) 0.5930(11) 0.0329(19) Uani 0.50 1 d PD . -1
C32 C 0.7087(15) 0.4943(12) 0.5540(12) 0.048(2) Uani 0.50 1 d PD . -1
H32A H 0.7465 0.4489 0.5971 0.058 Uiso 0.50 1 calc PR . -1
C33 C 0.6377(16) 0.4791(10) 0.4522(11) 0.039(3) Uani 0.50 1 d PD . -1
H33A H 0.6236 0.4236 0.4268 0.047 Uiso 0.50 1 calc PR . -1
C34 C 0.5880(16) 0.5462(9) 0.3887(10) 0.054(4) Uani 0.50 1 d PD . -1
H34A H 0.5400 0.5365 0.3193 0.065 Uiso 0.50 1 calc PR . -1
C35 C 0.6076(14) 0.6277(8) 0.4256(10) 0.051(3) Uani 0.50 1 d PD . -1
H35A H 0.5769 0.6731 0.3802 0.061 Uiso 0.50 1 calc PR . -1
C36 C 0.6720(15) 0.6431(9) 0.5287(11) 0.035(2) Uani 0.50 1 d PD . -1
N N 0.6929(9) 0.7289(5) 0.5710(7) 0.023(3) Uani 0.50 1 d PD . -1
C1 C 0.6288(14) 0.7873(8) 0.5123(11) 0.041(3) Uani 0.50 1 d PD . -1
H1A H 0.5584 0.7660 0.4605 0.049 Uiso 0.50 1 calc PR . -1
C41 C 0.7160(12) 0.9276(11) 0.5810(12) 0.0329(19) Uani 0.50 1 d PD . -1
C42 C 0.7220(15) 1.0121(12) 0.5648(11) 0.048(2) Uani 0.50 1 d PD . -1
H42A H 0.7703 1.0470 0.6185 0.058 Uiso 0.50 1 calc PR . -1
C43 C 0.6577(16) 1.0462(9) 0.4702(11) 0.039(3) Uani 0.50 1 d PD . -1
H43A H 0.6686 1.1032 0.4557 0.047 Uiso 0.50 1 calc PR . -1
C44 C 0.5785(14) 0.9963(8) 0.3982(10) 0.054(4) Uani 0.50 1 d PD . -1
H44A H 0.5307 1.0194 0.3342 0.065 Uiso 0.50 1 calc PR . -1
C45 C 0.5673(14) 0.9135(8) 0.4171(10) 0.051(3) Uani 0.50 1 d PD . -1
H45A H 0.5088 0.8804 0.3674 0.061 Uiso 0.50 1 calc PR . -1
C46 C 0.6393(14) 0.8768(9) 0.5072(11) 0.035(2) Uani 0.50 1 d PD . -1
N1 N 0.9282(7) 0.7500 0.8645(5) 0.0280(16) Uani 1 2 d S . .
C101 C 0.8759(10) 0.7500 0.9407(7) 0.044(2) Uani 1 2 d S . .
H10A H 0.7876 0.7500 0.9233 0.052 Uiso 1 2 calc SR . .
C102 C 0.9467(13) 0.7500 1.0440(8) 0.064(3) Uani 1 2 d S . .
H10B H 0.9074 0.7500 1.0962 0.077 Uiso 1 2 calc SR . .
C103 C 1.0723(12) 0.7500 1.0687(9) 0.070(4) Uani 1 2 d S . .
H10C H 1.1217 0.7500 1.1389 0.084 Uiso 1 2 calc SR . .
C104 C 1.1293(11) 0.7500 0.9926(8) 0.054(3) Uani 1 2 d S . .
H10D H 1.2176 0.7500 1.0103 0.064 Uiso 1 2 calc SR . .
C105 C 1.0562(9) 0.7500 0.8893(7) 0.037(2) Uani 1 2 d S . .
N2 N 1.0416(6) 0.7500 0.7081(5) 0.0292(16) Uani 1 2 d S . .
C106 C 1.1147(9) 0.7500 0.8059(7) 0.037(2) Uani 1 2 d S . .
C107 C 1.2450(10) 0.7500 0.8301(9) 0.059(3) Uani 1 2 d S . .
H10E H 1.2966 0.7500 0.8996 0.071 Uiso 1 2 calc SR . .
C108 C 1.2971(11) 0.7500 0.7503(10) 0.072(4) Uani 1 2 d S . .
H10F H 1.3849 0.7500 0.7643 0.086 Uiso 1 2 calc SR . .
C109 C 1.2187(10) 0.7500 0.6502(9) 0.054(3) Uani 1 2 d S . .
H10G H 1.2521 0.7500 0.5944 0.065 Uiso 1 2 calc SR . .
C110 C 1.0916(8) 0.7500 0.6322(6) 0.032(2) Uani 1 2 d S . .
N3 N 0.9152(12) 0.8012(8) 0.4993(9) 0.052(3) Uani 0.50 1 d P . -1
C111 C 1.0066(9) 0.7500 0.5213(7) 0.039(2) Uani 1 2 d S . .
C112 C 1.0299(16) 0.6930(9) 0.4502(12) 0.052(4) Uani 0.50 1 d P . -1
H11A H 1.0973 0.6547 0.4712 0.062 Uiso 0.50 1 calc PR . -1
C113 C 0.9531(17) 0.6940(12) 0.3506(12) 0.065(5) Uani 0.50 1 d P . -1
H11B H 0.9668 0.6563 0.3015 0.078 Uiso 0.50 1 calc PR . -1
C114 C 0.8564(13) 0.7500 0.3222(10) 0.078(4) Uani 1 2 d S . .
H11C H 0.8010 0.7518 0.2541 0.093 Uiso 1 2 calc SR . .
C115 C 0.8428(17) 0.8053(14) 0.3997(15) 0.086(7) Uani 0.50 1 d P . -1
H11D H 0.7801 0.8470 0.3807 0.103 Uiso 0.50 1 calc PR . -1
B1 B 0.5753(13) 0.7500 0.0571(11) 0.053(3) Uani 1 2 d S . .
F11 F 0.4577(7) 0.7500 0.0585(6) 0.092(2) Uani 1 2 d S . .
F12 F 0.6364(6) 0.6802(3) 0.1008(5) 0.109(2) Uani 1 1 d . . .
F13 F 0.5632(9) 0.7500 -0.0500(6) 0.091(2) Uani 1 2 d S . .
B2 B 0.7192(12) 0.2500 0.6511(9) 0.044(3) Uani 1 2 d S . .
F21 F 0.6309(6) 0.2500 0.7022(5) 0.073(2) Uani 1 2 d S . .
F22 F 0.7937(5) 0.3193(3) 0.6807(4) 0.0736(15) Uani 1 1 d . . .
F23 F 0.6604(7) 0.2500 0.5464(5) 0.087(3) Uani 1 2 d S . .
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'
B B 0.0013 0.0007 '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_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2004.01.015 2004
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
N Pt N 19.0(4) 4_575 . ?
N Pt N1 170.3(2) 4_575 . ?
N Pt N1 170.3(2) . . ?
N Pt P1 99.4(2) 4_575 . ?
N Pt P1 80.3(2) . . ?
N1 Pt P1 90.07(4) . . ?
N Pt P1 80.3(2) 4_575 4_575 ?
N Pt P1 99.4(2) . 4_575 ?
N1 Pt P1 90.07(4) . 4_575 ?
P1 Pt P1 175.30(8) . 4_575 ?
N Pt N2 109.1(3) 4_575 . ?
N Pt N2 109.1(3) . . ?
N1 Pt N2 72.6(3) . . ?
P1 Pt N2 92.26(4) . . ?
P1 Pt N2 92.26(4) 4_575 . ?
C31 P1 C11 108.3(5) . . ?
C31 P1 C21 101.8(4) . . ?
C11 P1 C21 107.6(3) . . ?
C31 P1 C41 0.4(7) . 4_575 ?
C11 P1 C41 108.5(5) . 4_575 ?
C21 P1 C41 101.5(4) . 4_575 ?
C31 P1 Pt 106.2(6) . . ?
C11 P1 Pt 113.71(14) . . ?
C21 P1 Pt 118.1(2) . . ?
C41 P1 Pt 106.3(6) 4_575 . ?
C16 C11 C12 119.7(7) . . ?
C16 C11 P1 120.5(5) . . ?
C12 C11 P1 119.8(6) . . ?
C13 C12 C11 119.6(8) . . ?
C12 C13 C14 120.8(9) . . ?
C15 C14 C13 119.9(8) . . ?
C14 C15 C16 121.3(8) . . ?
C11 C16 C15 118.8(7) . . ?
C26 C21 C22 119.5(6) . . ?
C26 C21 P1 119.9(5) . . ?
C22 C21 P1 120.7(5) . . ?
C23 C22 C21 119.9(6) . . ?
C24 C23 C22 120.1(7) . . ?
C25 C24 C23 120.2(7) . . ?
C24 C25 C26 121.1(7) . . ?
C25 C26 C21 119.0(7) . . ?
C32 C31 C36 119.9(9) . . ?
C32 C31 P1 127.2(11) . . ?
C36 C31 P1 113.0(11) . . ?
C33 C32 C31 120.6(9) . . ?
C34 C33 C32 119.1(9) . . ?
C33 C34 C35 120.8(9) . . ?
C34 C35 C36 120.4(9) . . ?
C35 C36 C31 119.1(9) . . ?
C35 C36 N 121.9(12) . . ?
C31 C36 N 118.9(12) . . ?
C1 N C36 115.9(11) . . ?
C1 N Pt 123.6(8) . . ?
C36 N Pt 120.5(8) . . ?
N C1 C46 135.1(12) . . ?
C46 C41 C42 121.0(9) . . ?
C46 C41 P1 125.0(11) . 4_575 ?
C42 C41 P1 113.6(11) . 4_575 ?
C41 C42 C43 120.1(9) . . ?
C44 C43 C42 118.7(9) . . ?
C45 C44 C43 120.7(9) . . ?
C44 C45 C46 121.3(9) . . ?
C41 C46 C45 117.9(9) . . ?
C41 C46 C1 126.5(12) . . ?
C45 C46 C1 115.5(12) . . ?
C101 N1 C105 119.0(7) . . ?
C101 N1 Pt 118.0(6) . . ?
C105 N1 Pt 123.0(5) . . ?
N1 C101 C102 122.2(10) . . ?
C103 C102 C101 118.9(10) . . ?
C102 C103 C104 120.4(10) . . ?
C103 C104 C105 119.6(11) . . ?
N1 C105 C104 119.7(9) . . ?
N1 C105 C106 119.4(7) . . ?
C104 C105 C106 120.8(9) . . ?
C110 N2 C106 120.2(8) . . ?
C110 N2 Pt 133.8(6) . . ?
C106 N2 Pt 106.0(6) . . ?
N2 C106 C107 120.9(9) . . ?
N2 C106 C105 119.0(8) . . ?
C107 C106 C105 120.1(9) . . ?
C108 C107 C106 118.7(10) . . ?
C109 C108 C107 118.8(10) . . ?
C110 C109 C108 119.3(10) . . ?
N2 C110 C109 122.1(8) . . ?
N2 C110 C111 119.4(8) . . ?
C109 C110 C111 118.5(8) . . ?
C111 N3 C115 117.4(13) . . ?
N3 C111 N3 79.8(14) 4_575 . ?
N3 C111 C112 124.0(11) 4_575 4_575 ?
N3 C111 C112 74.4(9) . 4_575 ?
N3 C111 C112 74.4(9) 4_575 . ?
N3 C111 C112 124.0(11) . . ?
C112 C111 C112 80.3(13) 4_575 . ?
N3 C111 C110 116.6(8) 4_575 . ?
N3 C111 C110 116.6(8) . . ?
C112 C111 C110 119.4(9) 4_575 . ?
C112 C111 C110 119.4(9) . . ?
C113 C112 C111 118.7(15) . . ?
C112 C113 C114 119.4(15) . . ?
C113 C114 C113 81.6(16) 4_575 . ?
C113 C114 C115 69.1(11) 4_575 . ?
C113 C114 C115 117.1(14) . . ?
C113 C114 C115 117.1(14) 4_575 4_575 ?
C113 C114 C115 69.1(11) . 4_575 ?
C115 C114 C115 76.9(17) . 4_575 ?
N3 C115 C114 123.1(15) . . ?
F11 B1 F12 111.5(8) . 4_575 ?
F11 B1 F12 111.5(8) . . ?
F12 B1 F12 111.6(11) 4_575 . ?
F11 B1 F13 103.5(11) . . ?
F12 B1 F13 109.1(8) 4_575 . ?
F12 B1 F13 109.1(8) . . ?
F22 B2 F22 107.5(10) . 4_565 ?
F22 B2 F23 111.1(6) . . ?
F22 B2 F23 111.1(6) 4_565 . ?
F22 B2 F21 108.8(6) . . ?
F22 B2 F21 108.8(6) 4_565 . ?
F23 B2 F21 109.6(10) . . ?
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
Pt N 2.044(10) 4_575 ?
Pt N 2.044(10) . ?
Pt N1 2.061(7) . ?
Pt P1 2.3058(16) . ?
Pt P1 2.3058(16) 4_575 ?
Pt N2 2.626(7) . ?
P1 C31 1.733(15) . ?
P1 C11 1.818(7) . ?
P1 C21 1.832(6) . ?
P1 C41 1.904(15) 4_575 ?
C11 C16 1.391(9) . ?
C11 C12 1.392(9) . ?
C12 C13 1.375(11) . ?
C13 C14 1.376(13) . ?
C14 C15 1.350(12) . ?
C15 C16 1.395(11) . ?
C21 C26 1.398(9) . ?
C21 C22 1.401(9) . ?
C22 C23 1.385(9) . ?
C23 C24 1.381(10) . ?
C24 C25 1.368(10) . ?
C25 C26 1.394(10) . ?
C31 C32 1.400(14) . ?
C31 C36 1.403(14) . ?
C32 C33 1.398(14) . ?
C33 C34 1.387(13) . ?
C34 C35 1.392(13) . ?
C35 C36 1.396(13) . ?
C36 N 1.482(15) . ?
N C1 1.297(15) . ?
C1 C46 1.44(2) . ?
C41 C46 1.375(14) . ?
C41 C42 1.376(14) . ?
C41 P1 1.904(15) 4_575 ?
C42 C43 1.387(14) . ?
C43 C44 1.367(13) . ?
C44 C45 1.365(14) . ?
C45 C46 1.381(13) . ?
N1 C101 1.348(11) . ?
N1 C105 1.379(12) . ?
C101 C102 1.393(14) . ?
C102 C103 1.352(17) . ?
C103 C104 1.384(16) . ?
C104 C105 1.399(13) . ?
C105 C106 1.485(13) . ?
N2 C110 1.326(11) . ?
N2 C106 1.338(11) . ?
C106 C107 1.405(14) . ?
C107 C108 1.390(17) . ?
C108 C109 1.382(15) . ?
C109 C110 1.379(14) . ?
C110 C111 1.526(12) . ?
N3 C111 1.279(14) . ?
N3 C115 1.36(2) . ?
C111 N3 1.279(14) 4_575 ?
C111 C112 1.417(16) 4_575 ?
C111 C112 1.417(16) . ?
C112 C113 1.37(2) . ?
C113 C114 1.37(2) . ?
C114 C113 1.37(2) 4_575 ?
C114 C115 1.42(2) . ?
C114 C115 1.42(2) 4_575 ?
B1 F11 1.335(15) . ?
B1 F12 1.353(9) 4_575 ?
B1 F12 1.353(9) . ?
B1 F13 1.429(16) . ?
B2 F22 1.376(9) . ?
B2 F22 1.376(9) 4_565 ?
B2 F23 1.380(13) . ?
B2 F21 1.383(13) . ?
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 H1A F23 0.95 2.46 3.169(17) 131.8 3_666
C107 H10E F11 0.95 2.37 3.303(14) 168.7 1_656
C109 H10G F23 0.95 2.42 3.371(13) 179.3 3_766
C22 H22A F22 0.95 2.47 3.250(8) 139.2 .
C32 H32A F22 0.95 2.35 3.280(18) 165.6 .
C42 H42A F22 0.95 2.29 3.111(18) 144.2 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N Pt P1 C31 9.3(4) 4_575 . . . ?
N Pt P1 C31 8.5(4) . . . . ?
N1 Pt P1 C31 -173.1(3) . . . . ?
P1 Pt P1 C31 95.3(11) 4_575 . . . ?
N2 Pt P1 C31 -100.5(3) . . . . ?
N Pt P1 C11 128.3(4) 4_575 . . . ?
N Pt P1 C11 127.5(4) . . . . ?
N1 Pt P1 C11 -54.1(3) . . . . ?
P1 Pt P1 C11 -145.7(10) 4_575 . . . ?
N2 Pt P1 C11 18.5(3) . . . . ?
N Pt P1 C21 -104.1(3) 4_575 . . . ?
N Pt P1 C21 -104.9(3) . . . . ?
N1 Pt P1 C21 73.5(3) . . . . ?
P1 Pt P1 C21 -18.1(11) 4_575 . . . ?
N2 Pt P1 C21 146.1(2) . . . . ?
N Pt P1 C41 9.0(4) 4_575 . . 4_575 ?
N Pt P1 C41 8.2(4) . . . 4_575 ?
N1 Pt P1 C41 -173.4(4) . . . 4_575 ?
P1 Pt P1 C41 95.0(11) 4_575 . . 4_575 ?
N2 Pt P1 C41 -100.8(4) . . . 4_575 ?
C31 P1 C11 C16 -145.9(7) . . . . ?
C21 P1 C11 C16 -36.5(4) . . . . ?
C41 P1 C11 C16 -145.6(6) 4_575 . . . ?
Pt P1 C11 C16 96.3(4) . . . . ?
C31 P1 C11 C12 35.0(7) . . . . ?
C21 P1 C11 C12 144.4(4) . . . . ?
C41 P1 C11 C12 35.4(6) 4_575 . . . ?
Pt P1 C11 C12 -82.7(4) . . . . ?
C16 C11 C12 C13 -1.9(8) . . . . ?
P1 C11 C12 C13 177.2(6) . . . . ?
C11 C12 C13 C14 2.0(11) . . . . ?
C12 C13 C14 C15 -1.3(13) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C12 C11 C16 C15 1.1(8) . . . . ?
P1 C11 C16 C15 -178.0(5) . . . . ?
C14 C15 C16 C11 -0.3(11) . . . . ?
C31 P1 C21 C26 -103.5(7) . . . . ?
C11 P1 C21 C26 142.7(4) . . . . ?
C41 P1 C21 C26 -103.5(7) 4_575 . . . ?
Pt P1 C21 C26 12.3(4) . . . . ?
C31 P1 C21 C22 76.6(7) . . . . ?
C11 P1 C21 C22 -37.2(4) . . . . ?
C41 P1 C21 C22 76.7(7) 4_575 . . . ?
Pt P1 C21 C22 -167.6(3) . . . . ?
C26 C21 C22 C23 5.4(7) . . . . ?
P1 C21 C22 C23 -174.7(5) . . . . ?
C21 C22 C23 C24 -2.2(9) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C24 C25 C26 C21 1.1(10) . . . . ?
C22 C21 C26 C25 -4.9(8) . . . . ?
P1 C21 C26 C25 175.3(5) . . . . ?
C11 P1 C31 C32 50.0(5) . . . . ?
C21 P1 C31 C32 -63.3(6) . . . . ?
C41 P1 C31 C32 -72(100) 4_575 . . . ?
Pt P1 C31 C32 172.4(5) . . . . ?
C11 P1 C31 C36 -130.5(8) . . . . ?
C21 P1 C31 C36 116.2(8) . . . . ?
C41 P1 C31 C36 107(100) 4_575 . . . ?
Pt P1 C31 C36 -8.0(8) . . . . ?
C36 C31 C32 C33 -1.8(12) . . . . ?
P1 C31 C32 C33 177.7(10) . . . . ?
C31 C32 C33 C34 3.0(18) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 -4(2) . . . . ?
C34 C35 C36 C31 5(2) . . . . ?
C34 C35 C36 N -179.0(13) . . . . ?
C32 C31 C36 C35 -2.1(16) . . . . ?
P1 C31 C36 C35 178.3(11) . . . . ?
C32 C31 C36 N -178.4(9) . . . . ?
P1 C31 C36 N 2.0(14) . . . . ?
C35 C36 N C1 12.4(19) . . . . ?
C31 C36 N C1 -171.3(12) . . . . ?
C35 C36 N Pt -169.6(11) . . . . ?
C31 C36 N Pt 6.6(15) . . . . ?
N Pt N C1 -8.8(11) 4_575 . . . ?
N1 Pt N C1 159.4(16) . . . . ?
P1 Pt N C1 168.8(11) . . . . ?
P1 Pt N C1 -6.4(11) 4_575 . . . ?
N2 Pt N C1 -102.1(10) . . . . ?
N Pt N C36 173.4(8) 4_575 . . . ?
N1 Pt N C36 -18(2) . . . . ?
P1 Pt N C36 -9.0(8) . . . . ?
P1 Pt N C36 175.8(8) 4_575 . . . ?
N2 Pt N C36 80.1(9) . . . . ?
C36 N C1 C46 -160.9(13) . . . . ?
Pt N C1 C46 21(2) . . . . ?
C46 C41 C42 C43 -5.0(11) . . . . ?
P1 C41 C42 C43 -177.5(11) 4_575 . . . ?
C41 C42 C43 C44 7.0(17) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C42 C41 C46 C45 -1.0(16) . . . . ?
P1 C41 C46 C45 170.6(11) 4_575 . . . ?
C42 C41 C46 C1 176.7(9) . . . . ?
P1 C41 C46 C1 -11.7(19) 4_575 . . . ?
C44 C45 C46 C41 5(2) . . . . ?
C44 C45 C46 C1 -173.0(13) . . . . ?
N C1 C46 C41 -13(3) . . . . ?
N C1 C46 C45 165.0(15) . . . . ?
N Pt N1 C101 78.3(19) 4_575 . . . ?
N Pt N1 C101 -78.3(19) . . . . ?
P1 Pt N1 C101 -87.65(4) . . . . ?
P1 Pt N1 C101 87.65(4) 4_575 . . . ?
N2 Pt N1 C101 180.000(4) . . . . ?
N Pt N1 C105 -101.7(19) 4_575 . . . ?
N Pt N1 C105 101.7(19) . . . . ?
P1 Pt N1 C105 92.35(4) . . . . ?
P1 Pt N1 C105 -92.35(4) 4_575 . . . ?
N2 Pt N1 C105 0.000(3) . . . . ?
C105 N1 C101 C102 0.000(6) . . . . ?
Pt N1 C101 C102 180.000(5) . . . . ?
N1 C101 C102 C103 0.000(7) . . . . ?
C101 C102 C103 C104 0.000(8) . . . . ?
C102 C103 C104 C105 0.000(7) . . . . ?
C101 N1 C105 C104 0.000(5) . . . . ?
Pt N1 C105 C104 180.000(4) . . . . ?
C101 N1 C105 C106 180.000(4) . . . . ?
Pt N1 C105 C106 0.000(4) . . . . ?
C103 C104 C105 N1 0.000(5) . . . . ?
C103 C104 C105 C106 180.000(5) . . . . ?
N Pt N2 C110 -10.1(2) 4_575 . . . ?
N Pt N2 C110 10.1(2) . . . . ?
N1 Pt N2 C110 180.000(4) . . . . ?
P1 Pt N2 C110 90.64(4) . . . . ?
P1 Pt N2 C110 -90.64(4) 4_575 . . . ?
N Pt N2 C106 169.9(2) 4_575 . . . ?
N Pt N2 C106 -169.9(2) . . . . ?
N1 Pt N2 C106 0.000(3) . . . . ?
P1 Pt N2 C106 -89.36(4) . . . . ?
P1 Pt N2 C106 89.36(4) 4_575 . . . ?
C110 N2 C106 C107 0.000(4) . . . . ?
Pt N2 C106 C107 180.000(3) . . . . ?
C110 N2 C106 C105 180.000(4) . . . . ?
Pt N2 C106 C105 0.000(3) . . . . ?
N1 C105 C106 N2 0.000(4) . . . . ?
C104 C105 C106 N2 180.000(4) . . . . ?
N1 C105 C106 C107 180.000(4) . . . . ?
C104 C105 C106 C107 0.000(6) . . . . ?
N2 C106 C107 C108 0.000(6) . . . . ?
C105 C106 C107 C108 180.000(5) . . . . ?
C106 C107 C108 C109 0.000(6) . . . . ?
C107 C108 C109 C110 0.000(5) . . . . ?
C106 N2 C110 C109 0.000(4) . . . . ?
Pt N2 C110 C109 180.000(3) . . . . ?
C106 N2 C110 C111 180.000(3) . . . . ?
Pt N2 C110 C111 0.000(4) . . . . ?
C108 C109 C110 N2 0.000(4) . . . . ?
C108 C109 C110 C111 180.000(4) . . . . ?
C115 N3 C111 N3 -68.8(15) . . . 4_575 ?
C115 N3 C111 C112 61.0(15) . . . 4_575 ?
C115 N3 C111 C112 -6(2) . . . . ?
C115 N3 C111 C110 176.4(12) . . . . ?
N2 C110 C111 N3 -45.8(8) . . . 4_575 ?
C109 C110 C111 N3 134.2(8) . . . 4_575 ?
N2 C110 C111 N3 45.8(8) . . . . ?
C109 C110 C111 N3 -134.2(8) . . . . ?
N2 C110 C111 C112 132.2(9) . . . 4_575 ?
C109 C110 C111 C112 -47.8(9) . . . 4_575 ?
N2 C110 C111 C112 -132.2(9) . . . . ?
C109 C110 C111 C112 47.8(9) . . . . ?
N3 C111 C112 C113 68.2(15) 4_575 . . . ?
N3 C111 C112 C113 2(2) . . . . ?
C112 C111 C112 C113 -61.2(17) 4_575 . . . ?
C110 C111 C112 C113 -179.6(11) . . . . ?
C111 C112 C113 C114 0(2) . . . . ?
C112 C113 C114 C113 62.1(18) . . . 4_575 ?
C112 C113 C114 C115 1(2) . . . . ?
C112 C113 C114 C115 -61.2(16) . . . 4_575 ?
C111 N3 C115 C114 7(2) . . . . ?
C113 C114 C115 N3 -72.4(18) 4_575 . . . ?
C113 C114 C115 N3 -4(2) . . . . ?
C115 C114 C115 N3 54(2) 4_575 . . . ?
