#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:40:42 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564317.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_1564317
loop_
_publ_author_name
'Sotani, Taichi'
'Mizokuro, Toshiko'
'Yajima, Tatsuo'
'Sogawa, Hiromitsu'
'Sanda, Fumio'
_publ_section_title
;
 Highly photoluminescent poly(norbornene)s carrying platinum--acetylide
 complex moieties in their side chains: evaluation of oxygen sensing and
 TTA--UC
;
_journal_issue                   33
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4829
_journal_page_last               4837
_journal_paper_doi               10.1039/D1PY00665G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C49 H60 N2 O4 P2 Pt'
_chemical_formula_sum            'C49 H60 N2 O4 P2 Pt'
_chemical_formula_weight         998.02
_chemical_melting_point          438.15
_chemical_name_systematic        M1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.688(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7636(3)
_cell_length_b                   23.5852(5)
_cell_length_c                   15.1155(3)
_cell_measurement_reflns_used    41552
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.725
_cell_volume                     4535.03(18)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: butanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.357
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+11.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9800
_reflns_number_total             10375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00665g3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1564317.cif.'
_cod_database_code               1564317
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.740
_shelx_estimated_absorpt_t_min   0.501
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P003) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01L) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 P002, C01H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C014(H014)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00S(H00E,H00F), C00V(H00H,H00I), C015(H01D,H01E), C016(H01F,
 H01G), C017(H01H,H01I), C019(H01J,H01K), C01C(H01O,H01P), C01F(H01U,H01V),
 C01G(H01W,H01X), C01H(H01Y,H), C01J(H01,HC)
4.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00G(H00G), C00K(H00K), C00Q(H00Q), C00U(H00U),
 C00W(H00W), C00X(H00X), C010(H010), C018(H018), C01D(H01Q)
4.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01B(H01L,H01M,H01N), C01E(H01R,H01S,H01T), C01I(H01Z,
 HA,HB), C01K(H0AA,HD,HE), C01L(H1AA,HF,HG), C01M(H2AA,HH,HI)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pt01 Pt 0.17096(2) 0.61633(2) 0.47194(2) 0.02500(4) Uani 1 1 d . . . . .
P002 P 0.13210(7) 0.70012(4) 0.54002(6) 0.02963(18) Uani 1 1 d . U . . .
P003 P 0.20715(9) 0.53314(4) 0.40189(7) 0.0426(2) Uani 1 1 d . U . . .
O004 O -0.43988(19) 0.74775(11) 0.15784(16) 0.0341(5) Uani 1 1 d . . . . .
O005 O -0.24016(19) 0.70717(11) -0.07254(16) 0.0346(5) Uani 1 1 d . . . . .
N006 N -0.3202(2) 0.72177(11) 0.05759(18) 0.0254(5) Uani 1 1 d . . . . .
O007 O 0.6845(2) 0.56011(12) 0.97014(18) 0.0412(6) Uani 1 1 d . . . . .
O008 O 0.5648(2) 0.37881(11) 0.95671(19) 0.0423(6) Uani 1 1 d . . . . .
N009 N 0.6214(2) 0.46971(12) 0.96450(18) 0.0289(6) Uani 1 1 d . . . . .
C00A C 0.0721(2) 0.63816(13) 0.3684(2) 0.0258(6) Uani 1 1 d . . . . .
C00B C 0.2664(3) 0.59579(16) 0.5780(2) 0.0340(7) Uani 1 1 d . . . . .
C00C C -0.1340(2) 0.71723(13) 0.2590(2) 0.0260(6) Uani 1 1 d . . . . .
H00C H -0.120403 0.737774 0.312774 0.031 Uiso 1 1 calc R . . . .
C00D C -0.2137(2) 0.73495(13) 0.1979(2) 0.0252(6) Uani 1 1 d . . . . .
H00D H -0.253480 0.767811 0.209351 0.030 Uiso 1 1 calc R . . . .
C00E C -0.0726(2) 0.66936(13) 0.2431(2) 0.0254(6) Uani 1 1 d . . . . .
C00F C -0.3951(3) 0.84171(14) -0.0432(2) 0.0297(7) Uani 1 1 d . . . . .
H00A H -0.392730 0.882304 -0.059599 0.036 Uiso 1 1 calc R . . . .
H00B H -0.334587 0.831995 -0.000756 0.036 Uiso 1 1 calc R . . . .
C00G C -0.0948(3) 0.64020(14) 0.1632(2) 0.0295(7) Uani 1 1 d . . . . .
H00G H -0.053371 0.608195 0.150593 0.035 Uiso 1 1 calc R . . . .
C00H C -0.4172(2) 0.74279(13) 0.0824(2) 0.0275(7) Uani 1 1 d . . . . .
C00I C 0.0082(2) 0.65145(14) 0.3089(2) 0.0275(6) Uani 1 1 d . . . . .
C00J C -0.3158(3) 0.72147(13) -0.0353(2) 0.0270(6) Uani 1 1 d . . . . .
C00K C -0.5714(3) 0.83073(15) -0.0952(2) 0.0335(7) Uani 1 1 d . . . . .
H00K H -0.643088 0.842043 -0.099421 0.040 Uiso 1 1 calc R . . . .
C00L C -0.2356(2) 0.70459(13) 0.1197(2) 0.0247(6) Uani 1 1 d . . . . .
C00M C -0.4056(3) 0.80217(15) -0.1244(2) 0.0309(7) Uani 1 1 d . . . . .
H00M H -0.348456 0.804609 -0.165712 0.037 Uiso 1 1 calc R . . . .
C00N C -0.4189(3) 0.74375(14) -0.0781(2) 0.0290(7) Uani 1 1 d . . . . .
H00N H -0.454890 0.715370 -0.119266 0.035 Uiso 1 1 calc R . . . .
C00O C -0.4849(2) 0.75835(14) -0.0004(2) 0.0277(6) Uani 1 1 d . . . . .
H00O H -0.553290 0.737416 -0.004521 0.033 Uiso 1 1 calc R . . . .
C00P C 0.5557(3) 0.42728(15) 0.9282(2) 0.0294(7) Uani 1 1 d . . . . .
C00Q C 0.3265(3) 0.47194(15) 0.7198(2) 0.0295(7) Uani 1 1 d . . . . .
H00Q H 0.274835 0.481059 0.673106 0.035 Uiso 1 1 calc R . . . .
C00R C 0.4770(3) 0.44394(14) 0.8557(2) 0.0281(7) Uani 1 1 d . . . . .
C00S C 0.9995(3) 0.42069(15) 1.0528(2) 0.0341(7) Uani 1 1 d . . . . .
H00E H 0.993877 0.382392 1.025991 0.041 Uiso 1 1 calc R . . . .
H00F H 1.018378 0.447394 1.006104 0.041 Uiso 1 1 calc R . . . .
C00T C 0.4754(3) 0.50004(14) 0.8228(2) 0.0275(7) Uani 1 1 d . . . . .
C00U C -0.1760(3) 0.65691(14) 0.1019(2) 0.0293(7) Uani 1 1 d . . . . .
H00U H -0.190735 0.636139 0.048471 0.035 Uiso 1 1 calc R . . . .
C00V C 0.2061(3) 0.53694(16) 0.2818(3) 0.0375(8) Uani 1 1 d . . . . .
H00H H 0.225624 0.499392 0.258905 0.045 Uiso 1 1 calc R . . . .
H00I H 0.133821 0.545632 0.256700 0.045 Uiso 1 1 calc R . . . .
C00W C 0.4065(3) 0.40380(15) 0.8215(2) 0.0338(7) Uani 1 1 d . . . . .
H00W H 0.410096 0.366084 0.843627 0.041 Uiso 1 1 calc R . . . .
C00X C -0.5154(3) 0.81821(15) -0.1629(2) 0.0342(8) Uani 1 1 d . . . . .
H00X H -0.539433 0.819114 -0.224080 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.3982(3) 0.57086(16) 0.7175(2) 0.0350(8) Uani 1 1 d . . . . .
C00Z C 0.6233(3) 0.52581(15) 0.9346(2) 0.0298(7) Uani 1 1 d . . . . .
C010 C 0.3296(3) 0.41862(16) 0.7540(2) 0.0362(8) Uani 1 1 d . . . . .
H010 H 0.279333 0.391270 0.732073 0.043 Uiso 1 1 calc R . . . .
C011 C 0.3990(3) 0.51446(15) 0.7523(2) 0.0297(7) Uani 1 1 d . . . . .
C012 C 0.3261(3) 0.58525(15) 0.6436(2) 0.0355(8) Uani 1 1 d . . . . .
C013 C 0.2803(3) 0.58114(18) 0.2501(2) 0.0394(8) Uani 1 1 d . . . . .
H01A H 0.277285 0.580562 0.185149 0.059 Uiso 1 1 calc GR . . . .
H01B H 0.352155 0.572794 0.274531 0.059 Uiso 1 1 calc GR . . . .
H01C H 0.259565 0.618712 0.270202 0.059 Uiso 1 1 calc GR . . . .
C014 C -0.5016(3) 0.82387(14) -0.0105(2) 0.0287(7) Uani 1 1 d . . . . .
H014 H -0.523938 0.844355 0.042778 0.034 Uiso 1 1 calc R . . . .
C015 C 0.6998(3) 0.45520(17) 1.0384(2) 0.0363(8) Uani 1 1 d . . . . .
H01D H 0.673889 0.422521 1.071478 0.044 Uiso 1 1 calc R . . . .
H01E H 0.708001 0.487730 1.079807 0.044 Uiso 1 1 calc R . . . .
C016 C 0.8067(3) 0.44042(16) 1.0061(2) 0.0325(7) Uani 1 1 d . . . . .
H01F H 0.801998 0.403359 0.975331 0.039 Uiso 1 1 calc R . . . .
H01G H 0.826022 0.469400 0.962957 0.039 Uiso 1 1 calc R . . . .
C017 C 1.0871(3) 0.42034(18) 1.1268(3) 0.0424(9) Uani 1 1 d . . . . .
H01H H 1.154627 0.413491 1.100616 0.051 Uiso 1 1 calc R . . . .
H01I H 1.091151 0.458310 1.154786 0.051 Uiso 1 1 calc R . . . .
C018 C 0.4698(3) 0.60970(15) 0.7540(3) 0.0407(9) Uani 1 1 d . . . . .
H018 H 0.468994 0.647213 0.731093 0.049 Uiso 1 1 calc R . . . .
C019 C 0.8918(3) 0.43758(16) 1.0826(2) 0.0336(7) Uani 1 1 d . . . . .
H01J H 0.870781 0.409719 1.126844 0.040 Uiso 1 1 calc R . . . .
H01K H 0.897861 0.475084 1.112005 0.040 Uiso 1 1 calc R . . . .
C01A C 0.5480(3) 0.54101(14) 0.8593(2) 0.0305(7) Uani 1 1 d . . . . .
C01B C -0.0840(3) 0.67800(18) 0.5424(3) 0.0479(10) Uani 1 1 d . . . . .
H01L H -0.103494 0.708778 0.500740 0.072 Uiso 1 1 calc GR . . . .
H01M H -0.141324 0.671297 0.580442 0.072 Uiso 1 1 calc GR . . . .
H01N H -0.070810 0.643377 0.509219 0.072 Uiso 1 1 calc GR . . . .
C01C C 0.1060(3) 0.76010(16) 0.4664(3) 0.0418(9) Uani 1 1 d . . . . .
H01O H 0.044896 0.750956 0.424223 0.050 Uiso 1 1 calc R . . . .
H01P H 0.086559 0.793101 0.502081 0.050 Uiso 1 1 calc R . . . .
C01D C 0.5445(3) 0.59526(16) 0.8248(3) 0.0412(9) Uani 1 1 d . . . . .
H01Q H 0.592528 0.623098 0.848788 0.049 Uiso 1 1 calc R . . . .
C01E C 1.0746(4) 0.3770(2) 1.1972(3) 0.0568(12) Uani 1 1 d . . . . .
H01R H 1.068928 0.339208 1.170078 0.085 Uiso 1 1 calc GR . . . .
H01S H 1.010848 0.385085 1.226862 0.085 Uiso 1 1 calc GR . . . .
H01T H 1.135829 0.378099 1.240701 0.085 Uiso 1 1 calc GR . . . .
C01F C 0.2353(4) 0.72395(19) 0.6227(3) 0.0496(10) Uani 1 1 d . . . . .
H01U H 0.240434 0.696217 0.672040 0.060 Uiso 1 1 calc R . . . .
H01V H 0.303025 0.723145 0.595156 0.060 Uiso 1 1 calc R . . . .
C01G C 0.3426(5) 0.5061(2) 0.4385(3) 0.0728(15) Uani 1 1 d . U . . .
H01W H 0.392856 0.537777 0.434908 0.087 Uiso 1 1 calc R . . . .
H01X H 0.343417 0.494944 0.501753 0.087 Uiso 1 1 calc R . . . .
C01H C 0.0147(3) 0.6943(2) 0.5994(3) 0.0482(10) Uani 1 1 d . U . . .
H01Y H 0.027360 0.665662 0.646961 0.058 Uiso 1 1 calc R . . . .
H H 0.002392 0.731130 0.628220 0.058 Uiso 1 1 calc R . . . .
C01I C 0.1979(4) 0.77670(19) 0.4139(3) 0.0557(12) Uani 1 1 d . . . . .
H01Z H 0.175321 0.806052 0.370531 0.084 Uiso 1 1 calc GR . . . .
HA H 0.222320 0.743373 0.382716 0.084 Uiso 1 1 calc GR . . . .
HB H 0.255357 0.791378 0.454464 0.084 Uiso 1 1 calc GR . . . .
C01J C 0.1169(5) 0.4767(2) 0.4207(5) 0.0833(17) Uani 1 1 d . U . . .
H01 H 0.143760 0.440850 0.397167 0.100 Uiso 1 1 calc R . . . .
HC H 0.112198 0.472003 0.485318 0.100 Uiso 1 1 calc R . . . .
C01K C 0.2218(4) 0.7826(2) 0.6618(4) 0.0654(14) Uani 1 1 d . . . . .
H0AA H 0.226840 0.811238 0.615342 0.098 Uiso 1 1 calc GR . . . .
HD H 0.277074 0.789178 0.709568 0.098 Uiso 1 1 calc GR . . . .
HE H 0.152830 0.785187 0.685583 0.098 Uiso 1 1 calc GR . . . .
C01L C 0.3810(5) 0.4577(3) 0.3886(4) 0.0824(17) Uani 1 1 d . U . . .
H1AA H 0.388991 0.469320 0.327223 0.124 Uiso 1 1 calc GR . . . .
HF H 0.330408 0.426451 0.388788 0.124 Uiso 1 1 calc GR . . . .
HG H 0.449091 0.445190 0.416420 0.124 Uiso 1 1 calc GR . . . .
C01M C 0.0028(6) 0.4894(3) 0.3739(5) 0.105(2) Uani 1 1 d . U . . .
H2AA H 0.006101 0.490346 0.309403 0.158 Uiso 1 1 calc GR . . . .
HH H -0.021996 0.526125 0.394260 0.158 Uiso 1 1 calc GR . . . .
HI H -0.045852 0.459534 0.389402 0.158 Uiso 1 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'
O O 0.0106 0.0060 '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_
_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
P003 Pt01 P002 178.88(4) . . ?
C00A Pt01 P002 89.05(9) . . ?
C00A Pt01 P003 89.83(10) . . ?
C00B Pt01 P002 89.37(11) . . ?
C00B Pt01 P003 91.74(11) . . ?
C00B Pt01 C00A 178.07(13) . . ?
C01C P002 Pt01 115.53(14) . . ?
C01C P002 C01F 105.4(2) . . ?
C01C P002 C01H 104.2(2) . . ?
C01F P002 Pt01 113.59(14) . . ?
C01H P002 Pt01 111.92(15) . . ?
C01H P002 C01F 105.2(2) . . ?
C00V P003 Pt01 115.70(13) . . ?
C00V P003 C01G 104.0(2) . . ?
C01G P003 Pt01 111.64(19) . . ?
C01J P003 Pt01 113.84(18) . . ?
C01J P003 C00V 104.0(3) . . ?
C01J P003 C01G 106.7(3) . . ?
C00H N006 C00L 123.8(3) . . ?
C00J N006 C00H 111.9(3) . . ?
C00J N006 C00L 124.3(3) . . ?
C00P N009 C00Z 125.4(3) . . ?
C00P N009 C015 118.8(3) . . ?
C00Z N009 C015 115.8(3) . . ?
C00I C00A Pt01 176.5(3) . . ?
C012 C00B Pt01 177.6(3) . . ?
C00D C00C H00C 119.4 . . ?
C00D C00C C00E 121.3(3) . . ?
C00E C00C H00C 119.4 . . ?
C00C C00D H00D 120.1 . . ?
C00C C00D C00L 119.9(3) . . ?
C00L C00D H00D 120.1 . . ?
C00C C00E C00I 119.8(3) . . ?
C00G C00E C00C 117.8(3) . . ?
C00G C00E C00I 122.4(3) . . ?
H00A C00F H00B 110.3 . . ?
C00M C00F H00A 112.9 . . ?
C00M C00F H00B 112.9 . . ?
C00M C00F C014 94.0(3) . . ?
C014 C00F H00A 112.9 . . ?
C014 C00F H00B 112.9 . . ?
C00E C00G H00G 119.2 . . ?
C00U C00G C00E 121.6(3) . . ?
C00U C00G H00G 119.2 . . ?
O004 C00H N006 124.7(3) . . ?
O004 C00H C00O 126.6(3) . . ?
N006 C00H C00O 108.7(3) . . ?
C00A C00I C00E 175.5(4) . . ?
O005 C00J N006 124.4(3) . . ?
O005 C00J C00N 126.9(3) . . ?
N006 C00J C00N 108.7(3) . . ?
C00X C00K H00K 125.9 . . ?
C00X C00K C014 108.2(3) . . ?
C014 C00K H00K 125.9 . . ?
C00D C00L N006 120.0(3) . . ?
C00D C00L C00U 120.3(3) . . ?
C00U C00L N006 119.7(3) . . ?
C00F C00M H00M 116.3 . . ?
C00F C00M C00N 100.5(3) . . ?
C00N C00M H00M 116.3 . . ?
C00X C00M C00F 99.9(3) . . ?
C00X C00M H00M 116.3 . . ?
C00X C00M C00N 105.1(3) . . ?
C00J C00N C00M 112.1(3) . . ?
C00J C00N H00N 111.9 . . ?
C00J C00N C00O 105.3(3) . . ?
C00M C00N H00N 111.9 . . ?
C00O C00N C00M 103.4(3) . . ?
C00O C00N H00N 111.9 . . ?
C00H C00O C00N 105.4(3) . . ?
C00H C00O H00O 111.8 . . ?
C00H C00O C014 112.7(3) . . ?
C00N C00O H00O 111.8 . . ?
C00N C00O C014 103.0(3) . . ?
C014 C00O H00O 111.8 . . ?
O008 C00P N009 119.8(3) . . ?
O008 C00P C00R 123.3(3) . . ?
N009 C00P C00R 116.9(3) . . ?
C010 C00Q H00Q 119.3 . . ?
C010 C00Q C011 121.5(3) . . ?
C011 C00Q H00Q 119.3 . . ?
C00T C00R C00P 120.0(3) . . ?
C00W C00R C00P 118.6(3) . . ?
C00W C00R C00T 121.4(3) . . ?
H00E C00S H00F 107.6 . . ?
C017 C00S H00E 108.7 . . ?
C017 C00S H00F 108.7 . . ?
C017 C00S C019 114.1(3) . . ?
C019 C00S H00E 108.7 . . ?
C019 C00S H00F 108.7 . . ?
C00R C00T C011 118.4(3) . . ?
C00R C00T C01A 120.7(3) . . ?
C01A C00T C011 120.9(3) . . ?
C00G C00U C00L 119.2(3) . . ?
C00G C00U H00U 120.4 . . ?
C00L C00U H00U 120.4 . . ?
P003 C00V H00H 108.9 . . ?
P003 C00V H00I 108.9 . . ?
H00H C00V H00I 107.7 . . ?
C013 C00V P003 113.4(3) . . ?
C013 C00V H00H 108.9 . . ?
C013 C00V H00I 108.9 . . ?
C00R C00W H00W 120.0 . . ?
C00R C00W C010 120.0(3) . . ?
C010 C00W H00W 120.0 . . ?
C00K C00X C00M 107.3(3) . . ?
C00K C00X H00X 126.4 . . ?
C00M C00X H00X 126.4 . . ?
C011 C00Y C012 119.5(3) . . ?
C018 C00Y C011 119.2(3) . . ?
C018 C00Y C012 121.3(3) . . ?
O007 C00Z N009 120.8(3) . . ?
O007 C00Z C01A 122.2(3) . . ?
N009 C00Z C01A 116.9(3) . . ?
C00Q C010 C00W 120.3(3) . . ?
C00Q C010 H010 119.8 . . ?
C00W C010 H010 119.8 . . ?
C00Q C011 C00T 118.4(3) . . ?
C00Q C011 C00Y 122.9(3) . . ?
C00T C011 C00Y 118.7(3) . . ?
C00B C012 C00Y 177.1(4) . . ?
C00V C013 H01A 109.5 . . ?
C00V C013 H01B 109.5 . . ?
C00V C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00F C014 C00O 100.6(2) . . ?
C00F C014 H014 116.3 . . ?
C00K C014 C00F 100.0(3) . . ?
C00K C014 C00O 104.8(3) . . ?
C00K C014 H014 116.3 . . ?
C00O C014 H014 116.3 . . ?
N009 C015 H01D 109.2 . . ?
N009 C015 H01E 109.2 . . ?
N009 C015 C016 112.3(3) . . ?
H01D C015 H01E 107.9 . . ?
C016 C015 H01D 109.2 . . ?
C016 C015 H01E 109.2 . . ?
C015 C016 H01F 109.3 . . ?
C015 C016 H01G 109.3 . . ?
H01F C016 H01G 108.0 . . ?
C019 C016 C015 111.6(3) . . ?
C019 C016 H01F 109.3 . . ?
C019 C016 H01G 109.3 . . ?
C00S C017 H01H 108.7 . . ?
C00S C017 H01I 108.7 . . ?
H01H C017 H01I 107.6 . . ?
C01E C017 C00S 114.4(4) . . ?
C01E C017 H01H 108.7 . . ?
C01E C017 H01I 108.7 . . ?
C00Y C018 H018 119.1 . . ?
C00Y C018 C01D 121.8(3) . . ?
C01D C018 H018 119.1 . . ?
C00S C019 H01J 109.0 . . ?
C00S C019 H01K 109.0 . . ?
C016 C019 C00S 112.9(3) . . ?
C016 C019 H01J 109.0 . . ?
C016 C019 H01K 109.0 . . ?
H01J C019 H01K 107.8 . . ?
C00T C01A C00Z 119.9(3) . . ?
C01D C01A C00T 118.9(3) . . ?
C01D C01A C00Z 121.1(3) . . ?
H01L C01B H01M 109.5 . . ?
H01L C01B H01N 109.5 . . ?
H01M C01B H01N 109.5 . . ?
C01H C01B H01L 109.5 . . ?
C01H C01B H01M 109.5 . . ?
C01H C01B H01N 109.5 . . ?
P002 C01C H01O 108.7 . . ?
P002 C01C H01P 108.7 . . ?
H01O C01C H01P 107.6 . . ?
C01I C01C P002 114.2(3) . . ?
C01I C01C H01O 108.7 . . ?
C01I C01C H01P 108.7 . . ?
C018 C01D H01Q 119.7 . . ?
C01A C01D C018 120.5(4) . . ?
C01A C01D H01Q 119.7 . . ?
C017 C01E H01R 109.5 . . ?
C017 C01E H01S 109.5 . . ?
C017 C01E H01T 109.5 . . ?
H01R C01E H01S 109.5 . . ?
H01R C01E H01T 109.5 . . ?
H01S C01E H01T 109.5 . . ?
P002 C01F H01U 108.1 . . ?
P002 C01F H01V 108.1 . . ?
H01U C01F H01V 107.3 . . ?
C01K C01F P002 116.6(3) . . ?
C01K C01F H01U 108.1 . . ?
C01K C01F H01V 108.1 . . ?
P003 C01G H01W 108.1 . . ?
P003 C01G H01X 108.1 . . ?
H01W C01G H01X 107.3 . . ?
C01L C01G P003 116.6(5) . . ?
C01L C01G H01W 108.1 . . ?
C01L C01G H01X 108.1 . . ?
P002 C01H H01Y 108.6 . . ?
P002 C01H H 108.6 . . ?
C01B C01H P002 114.8(3) . . ?
C01B C01H H01Y 108.6 . . ?
C01B C01H H 108.6 . . ?
H01Y C01H H 107.5 . . ?
C01C C01I H01Z 109.5 . . ?
C01C C01I HA 109.5 . . ?
C01C C01I HB 109.5 . . ?
H01Z C01I HA 109.5 . . ?
H01Z C01I HB 109.5 . . ?
HA C01I HB 109.5 . . ?
P003 C01J H01 109.3 . . ?
P003 C01J HC 109.3 . . ?
H01 C01J HC 108.0 . . ?
C01M C01J P003 111.4(4) . . ?
C01M C01J H01 109.3 . . ?
C01M C01J HC 109.3 . . ?
C01F C01K H0AA 109.5 . . ?
C01F C01K HD 109.5 . . ?
C01F C01K HE 109.5 . . ?
H0AA C01K HD 109.5 . . ?
H0AA C01K HE 109.5 . . ?
HD C01K HE 109.5 . . ?
C01G C01L H1AA 109.5 . . ?
C01G C01L HF 109.5 . . ?
C01G C01L HG 109.5 . . ?
H1AA C01L HF 109.5 . . ?
H1AA C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
C01J C01M H2AA 109.5 . . ?
C01J C01M HH 109.5 . . ?
C01J C01M HI 109.5 . . ?
H2AA C01M HH 109.5 . . ?
H2AA C01M HI 109.5 . . ?
HH C01M HI 109.5 . . ?
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
Pt01 P002 2.3008(9) . ?
Pt01 P003 2.2944(10) . ?
Pt01 C00A 1.995(3) . ?
Pt01 C00B 1.992(4) . ?
P002 C01C 1.814(4) . ?
P002 C01F 1.829(4) . ?
P002 C01H 1.814(4) . ?
P003 C00V 1.816(4) . ?
P003 C01G 1.883(6) . ?
P003 C01J 1.797(6) . ?
O004 C00H 1.205(4) . ?
O005 C00J 1.205(4) . ?
N006 C00H 1.412(4) . ?
N006 C00J 1.410(4) . ?
N006 C00L 1.431(4) . ?
O007 C00Z 1.218(4) . ?
O008 C00P 1.224(4) . ?
N009 C00P 1.390(5) . ?
N009 C00Z 1.399(4) . ?
N009 C015 1.478(4) . ?
C00A C00I 1.206(5) . ?
C00B C012 1.225(5) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.381(4) . ?
C00C C00E 1.406(4) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.391(4) . ?
C00E C00G 1.398(5) . ?
C00E C00I 1.437(4) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C00M 1.538(5) . ?
C00F C014 1.543(5) . ?
C00G H00G 0.9500 . ?
C00G C00U 1.390(5) . ?
C00H C00O 1.507(5) . ?
C00J C00N 1.512(4) . ?
C00K H00K 0.9500 . ?
C00K C00X 1.329(5) . ?
C00K C014 1.508(5) . ?
C00L C00U 1.396(4) . ?
C00M H00M 1.0000 . ?
C00M C00N 1.561(5) . ?
C00M C00X 1.521(5) . ?
C00N H00N 1.0000 . ?
C00N C00O 1.540(5) . ?
C00O H00O 1.0000 . ?
C00O C014 1.566(4) . ?
C00P C00R 1.477(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.359(5) . ?
C00Q C011 1.425(5) . ?
C00R C00T 1.413(5) . ?
C00R C00W 1.377(5) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00S C017 1.516(5) . ?
C00S C019 1.533(5) . ?
C00T C011 1.426(4) . ?
C00T C01A 1.419(5) . ?
C00U H00U 0.9500 . ?
C00V H00H 0.9900 . ?
C00V H00I 0.9900 . ?
C00V C013 1.512(5) . ?
C00W H00W 0.9500 . ?
C00W C010 1.401(5) . ?
C00X H00X 0.9500 . ?
C00Y C011 1.430(5) . ?
C00Y C012 1.430(5) . ?
C00Y C018 1.377(5) . ?
C00Z C01A 1.472(5) . ?
C010 H010 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 1.0000 . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?
C015 C016 1.526(5) . ?
C016 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 C019 1.522(5) . ?
C017 H01H 0.9900 . ?
C017 H01I 0.9900 . ?
C017 C01E 1.494(6) . ?
C018 H018 0.9500 . ?
C018 C01D 1.415(5) . ?
C019 H01J 0.9900 . ?
C019 H01K 0.9900 . ?
C01A C01D 1.381(5) . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B C01H 1.516(6) . ?
C01C H01O 0.9900 . ?
C01C H01P 0.9900 . ?
C01C C01I 1.521(6) . ?
C01D H01Q 0.9500 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01F H01U 0.9900 . ?
C01F H01V 0.9900 . ?
C01F C01K 1.519(6) . ?
C01G H01W 0.9900 . ?
C01G H01X 0.9900 . ?
C01G C01L 1.474(7) . ?
C01H H01Y 0.9900 . ?
C01H H 0.9900 . ?
C01I H01Z 0.9800 . ?
C01I HA 0.9800 . ?
C01I HB 0.9800 . ?
C01J H01 0.9900 . ?
C01J HC 0.9900 . ?
C01J C01M 1.595(10) . ?
C01K H0AA 0.9800 . ?
C01K HD 0.9800 . ?
C01K HE 0.9800 . ?
C01L H1AA 0.9800 . ?
C01L HF 0.9800 . ?
C01L HG 0.9800 . ?
C01M H2AA 0.9800 . ?
C01M HH 0.9800 . ?
C01M HI 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 P002 C01C C01I -61.5(3) . . . . ?
Pt01 P002 C01F C01K 172.3(4) . . . . ?
Pt01 P002 C01H C01B -59.4(4) . . . . ?
Pt01 P003 C00V C013 56.2(3) . . . . ?
Pt01 P003 C01G C01L -171.1(4) . . . . ?
Pt01 P003 C01J C01M 68.3(5) . . . . ?
O004 C00H C00O C00N 179.9(3) . . . . ?
O004 C00H C00O C014 68.3(4) . . . . ?
O005 C00J C00N C00M -65.4(4) . . . . ?
O005 C00J C00N C00O -177.0(3) . . . . ?
N006 C00H C00O C00N 0.7(3) . . . . ?
N006 C00H C00O C014 -110.9(3) . . . . ?
N006 C00J C00N C00M 112.5(3) . . . . ?
N006 C00J C00N C00O 0.9(3) . . . . ?
N006 C00L C00U C00G -179.2(3) . . . . ?
O007 C00Z C01A C00T -177.3(3) . . . . ?
O007 C00Z C01A C01D 0.8(5) . . . . ?
O008 C00P C00R C00T -176.2(3) . . . . ?
O008 C00P C00R C00W 3.6(5) . . . . ?
N009 C00P C00R C00T 3.8(4) . . . . ?
N009 C00P C00R C00W -176.4(3) . . . . ?
N009 C00Z C01A C00T 2.3(5) . . . . ?
N009 C00Z C01A C01D -179.6(3) . . . . ?
N009 C015 C016 C019 168.2(3) . . . . ?
C00C C00D C00L N006 178.0(3) . . . . ?
C00C C00D C00L C00U -1.2(5) . . . . ?
C00C C00E C00G C00U -1.3(5) . . . . ?
C00D C00C C00E C00G 0.1(5) . . . . ?
C00D C00C C00E C00I -178.7(3) . . . . ?
C00D C00L C00U C00G 0.1(5) . . . . ?
C00E C00C C00D C00L 1.2(5) . . . . ?
C00E C00G C00U C00L 1.2(5) . . . . ?
C00F C00M C00N C00J -76.4(3) . . . . ?
C00F C00M C00N C00O 36.5(3) . . . . ?
C00F C00M C00X C00K -33.7(4) . . . . ?
C00H N006 C00J O005 177.5(3) . . . . ?
C00H N006 C00J C00N -0.5(4) . . . . ?
C00H N006 C00L C00D -38.2(4) . . . . ?
C00H N006 C00L C00U 141.1(3) . . . . ?
C00H C00O C014 C00F 77.3(3) . . . . ?
C00H C00O C014 C00K -179.3(3) . . . . ?
C00I C00E C00G C00U 177.5(3) . . . . ?
C00J N006 C00H O004 -179.3(3) . . . . ?
C00J N006 C00H C00O -0.2(4) . . . . ?
C00J N006 C00L C00D 139.7(3) . . . . ?
C00J N006 C00L C00U -41.0(4) . . . . ?
C00J C00N C00O C00H -0.9(3) . . . . ?
C00J C00N C00O C014 117.4(3) . . . . ?
C00L N006 C00H O004 -1.2(5) . . . . ?
C00L N006 C00H C00O 178.0(3) . . . . ?
C00L N006 C00J O005 -0.6(5) . . . . ?
C00L N006 C00J C00N -178.6(3) . . . . ?
C00M C00F C014 C00K -50.0(3) . . . . ?
C00M C00F C014 C00O 57.2(3) . . . . ?
C00M C00N C00O C00H -118.7(3) . . . . ?
C00M C00N C00O C014 -0.4(3) . . . . ?
C00N C00M C00X C00K 70.2(4) . . . . ?
C00N C00O C014 C00F -35.8(3) . . . . ?
C00N C00O C014 C00K 67.6(3) . . . . ?
C00P N009 C00Z O007 -179.4(3) . . . . ?
C00P N009 C00Z C01A 1.0(5) . . . . ?
C00P N009 C015 C016 93.8(4) . . . . ?
C00P C00R C00T C011 179.5(3) . . . . ?
C00P C00R C00T C01A -0.8(5) . . . . ?
C00P C00R C00W C010 178.7(3) . . . . ?
C00R C00T C011 C00Q 1.3(5) . . . . ?
C00R C00T C011 C00Y -178.9(3) . . . . ?
C00R C00T C01A C00Z -2.4(5) . . . . ?
C00R C00T C01A C01D 179.5(3) . . . . ?
C00R C00W C010 C00Q 2.4(5) . . . . ?
C00T C00R C00W C010 -1.6(5) . . . . ?
C00T C01A C01D C018 -0.2(6) . . . . ?
C00V P003 C01G C01L -45.6(5) . . . . ?
C00V P003 C01J C01M -58.5(5) . . . . ?
C00W C00R C00T C011 -0.3(5) . . . . ?
C00W C00R C00T C01A 179.5(3) . . . . ?
C00X C00K C014 C00F 33.0(4) . . . . ?
C00X C00K C014 C00O -70.9(4) . . . . ?
C00X C00M C00N C00J -179.8(3) . . . . ?
C00X C00M C00N C00O -66.9(3) . . . . ?
C00Y C018 C01D C01A 0.4(6) . . . . ?
C00Z N009 C00P O008 176.0(3) . . . . ?
C00Z N009 C00P C00R -4.0(5) . . . . ?
C00Z N009 C015 C016 -83.7(4) . . . . ?
C00Z C01A C01D C018 -178.2(4) . . . . ?
C010 C00Q C011 C00T -0.4(5) . . . . ?
C010 C00Q C011 C00Y 179.7(3) . . . . ?
C011 C00Q C010 C00W -1.4(5) . . . . ?
C011 C00T C01A C00Z 177.4(3) . . . . ?
C011 C00T C01A C01D -0.7(5) . . . . ?
C011 C00Y C018 C01D 0.3(6) . . . . ?
C012 C00Y C011 C00Q -3.6(5) . . . . ?
C012 C00Y C011 C00T 176.5(3) . . . . ?
C012 C00Y C018 C01D -177.3(4) . . . . ?
C014 C00F C00M C00N -57.4(3) . . . . ?
C014 C00F C00M C00X 50.2(3) . . . . ?
C014 C00K C00X C00M 0.3(4) . . . . ?
C015 N009 C00P O008 -1.2(5) . . . . ?
C015 N009 C00P C00R 178.7(3) . . . . ?
C015 N009 C00Z O007 -2.1(5) . . . . ?
C015 N009 C00Z C01A 178.3(3) . . . . ?
C015 C016 C019 C00S 177.9(3) . . . . ?
C017 C00S C019 C016 177.1(3) . . . . ?
C018 C00Y C011 C00Q 178.7(3) . . . . ?
C018 C00Y C011 C00T -1.2(5) . . . . ?
C019 C00S C017 C01E 65.0(5) . . . . ?
C01A C00T C011 C00Q -178.5(3) . . . . ?
C01A C00T C011 C00Y 1.4(5) . . . . ?
C01C P002 C01F C01K 44.8(4) . . . . ?
C01C P002 C01H C01B 66.2(4) . . . . ?
C01F P002 C01C C01I 64.8(4) . . . . ?
C01F P002 C01H C01B 176.8(3) . . . . ?
C01G P003 C00V C013 -66.7(4) . . . . ?
C01G P003 C01J C01M -168.1(4) . . . . ?
C01H P002 C01C C01I 175.3(3) . . . . ?
C01H P002 C01F C01K -64.9(4) . . . . ?
C01J P003 C00V C013 -178.2(3) . . . . ?
C01J P003 C01G C01L 64.0(5) . . . . ?
