#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337342.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_4337342
loop_
_publ_author_name
'Komine, Nobuyuki'
'Buell, René W'
'Chen, Chun-Hsing'
'Hui, Alice K.'
'Pink, Maren'
'Caulton, Kenneth G.'
_publ_section_title
;
 Probing the steric and electronic characteristics of a new bis-pyrrolide
 pincer ligand.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1361
_journal_page_last               1369
_journal_paper_doi               10.1021/ic402120r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C45 H55.00 N4 Pt1'
_chemical_formula_sum            'C45 H55 N4 Pt'
_chemical_formula_weight         847.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-01-10
_audit_creation_method           CRYSTALS_ver_14.30
_cell_angle_alpha                90
_cell_angle_beta                 108.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6811(10)
_cell_length_b                   9.6848(6)
_cell_length_c                   25.8426(14)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3961.2(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31898
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.661
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.578
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1724.000
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.0026603
_refine_ls_shift/su_mean         0.0000585
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 5.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0453
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0453
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                5850
_reflns_number_total             7008
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0324
_oxford_refine_ls_scale          0.069265(5)
_oxford_reflns_number_all        6978
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_12005_0m in P2(1)/n'
_cod_data_source_file            ic402120r_si_002.cif
_cod_data_source_block           12005
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C45 H55.00 N4 Pt1'
_cod_database_code               4337342
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT PT   (    1 ,X'S,U'S)  UNTIL C    (   39 ) 
CONT C    (   40 ,X'S,U[ISO])  UNTIL C    (  451 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) 
RIDE C   ( 421,X'S) H   (4211,X'S) 
RIDE C   ( 431,X'S) H   (4311,X'S) 
RIDE C   ( 441,X'S) H   (4411,X'S) 
RIDE C   ( 451,X'S) H   (4511,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.596828(7) 0.652547(12) 0.303084(5) 0.0157 1.0000 Uani . . . .
N1 N 0.48148(15) 0.7098(2) 0.24943(10) 0.0197 1.0000 Uani . . . .
N2 N 0.72210(15) 0.6582(3) 0.34914(10) 0.0191 1.0000 Uani . . . .
N3 N 0.62925(15) 0.8270(2) 0.27769(10) 0.0188 1.0000 Uani . . . .
N4 N 0.56345(16) 0.4724(3) 0.32642(10) 0.0223 1.0000 Uani . . . .
C1 C 0.39812(19) 0.6736(3) 0.23285(12) 0.0215 1.0000 Uani . . . .
C2 C 0.3542(2) 0.7619(3) 0.19139(13) 0.0234 1.0000 Uani . . . .
C3 C 0.41009(19) 0.8590(3) 0.18137(12) 0.0217 1.0000 Uani . . . .
C4 C 0.48899(19) 0.8253(3) 0.21862(12) 0.0208 1.0000 Uani . . . .
C5 C 0.57059(19) 0.8916(3) 0.23508(12) 0.0200 1.0000 Uani . . . .
C6 C 0.5954(2) 1.0130(3) 0.21560(13) 0.0245 1.0000 Uani . . . .
C7 C 0.6753(2) 1.0657(3) 0.23994(13) 0.0232 1.0000 Uani . . . .
C8 C 0.7322(2) 0.9993(3) 0.28313(13) 0.0233 1.0000 Uani . . . .
C9 C 0.70932(19) 0.8745(3) 0.30183(12) 0.0197 1.0000 Uani . . . .
C10 C 0.76060(19) 0.7837(3) 0.34311(12) 0.0187 1.0000 Uani . . . .
C11 C 0.84522(19) 0.7838(3) 0.37751(13) 0.0217 1.0000 Uani . . . .
C12 C 0.85657(19) 0.6551(3) 0.40313(12) 0.0220 1.0000 Uani . . . .
C13 C 0.78249(19) 0.5806(3) 0.38551(12) 0.0185 1.0000 Uani . . . .
C14 C 0.3585(2) 0.5575(3) 0.25536(13) 0.0255 1.0000 Uani . . . .
C15 C 0.3797(2) 0.5721(3) 0.31728(13) 0.0301 1.0000 Uani . . . .
C16 C 0.3843(2) 0.4176(3) 0.23725(14) 0.0306 1.0000 Uani . . . .
C17 C 0.2615(2) 0.5642(4) 0.23133(16) 0.0389 1.0000 Uani . . . .
C18 C 0.38256(19) 0.9695(3) 0.13769(12) 0.0230 1.0000 Uani . . . .
C19 C 0.3888(2) 1.1141(3) 0.16356(14) 0.0301 1.0000 Uani . . . .
C20 C 0.4336(2) 0.9591(4) 0.09770(13) 0.0306 1.0000 Uani . . . .
C21 C 0.2897(2) 0.9509(4) 0.10408(13) 0.0318 1.0000 Uani . . . .
C22 C 0.9146(2) 0.8937(3) 0.38758(14) 0.0270 1.0000 Uani . . . .
C23 C 0.9430(2) 0.9141(4) 0.33707(15) 0.0352 1.0000 Uani . . . .
C24 C 0.8861(2) 1.0299(3) 0.40696(15) 0.0331 1.0000 Uani . . . .
C25 C 0.9930(2) 0.8465(4) 0.43409(16) 0.0417 1.0000 Uani . . . .
C26 C 0.77022(19) 0.4346(3) 0.40315(12) 0.0214 1.0000 Uani . . . .
C27 C 0.8542(2) 0.3779(3) 0.44097(14) 0.0300 1.0000 Uani . . . .
C28 C 0.7095(2) 0.4373(4) 0.43709(13) 0.0292 1.0000 Uani . . . .
C29 C 0.7421(2) 0.3376(3) 0.35317(12) 0.0245 1.0000 Uani . . . .
C30 C 0.5421(2) 0.3689(3) 0.33883(13) 0.0236 1.0000 Uani . . . .
C31 C 0.51038(19) 0.2426(3) 0.35392(13) 0.0227 1.0000 Uani . . . .
C32 C 0.5102(2) 0.1214(3) 0.32467(14) 0.0305 1.0000 Uani . . . .
C33 C 0.4738(2) 0.0045(3) 0.33732(15) 0.0343 1.0000 Uani . . . .
C34 C 0.4384(2) 0.0062(3) 0.37884(15) 0.0327 1.0000 Uani . . . .
C35 C 0.4395(2) 0.1256(4) 0.40789(15) 0.0363 1.0000 Uani . . . .
C36 C 0.4753(2) 0.2445(4) 0.39570(14) 0.0330 1.0000 Uani . . . .
C37 C 0.0785(3) -0.0554(5) 0.00499(17) 0.0496 1.0000 Uani . . . .
C38 C 0.0718(2) 0.0592(5) 0.03455(17) 0.0496 1.0000 Uani . . . .
C39 C -0.0064(3) 0.1145(5) 0.02972(16) 0.0512 1.0000 Uani . . . .
C40 C 0.1937(8) 0.4112(11) 0.0194(5) 0.045(3) 0.523(15) Uiso . P 1 1
C41 C 0.1663(6) 0.4754(13) -0.0290(5) 0.043(3) 0.523(15) Uiso . P 1 1
C42 C 0.2038(9) 0.6010(12) -0.0374(5) 0.051(3) 0.523(15) Uiso . P 1 1
C43 C 0.2721(7) 0.6539(11) 0.0037(5) 0.046(3) 0.523(15) Uiso . P 1 1
C44 C 0.3003(6) 0.5811(12) 0.0523(5) 0.040(3) 0.523(15) Uiso . P 1 1
C45 C 0.2639(9) 0.4637(13) 0.0605(4) 0.049(3) 0.523(15) Uiso . P 1 1
C401 C 0.1673(8) 0.4246(12) 0.0047(5) 0.045(3) 0.477(15) Uiso . P 1 2
C411 C 0.1682(7) 0.5218(15) -0.0366(5) 0.046(3) 0.477(15) Uiso . P 1 2
C421 C 0.2332(9) 0.6149(11) -0.0267(5) 0.042(3) 0.477(15) Uiso . P 1 2
C431 C 0.2966(7) 0.6153(11) 0.0229(5) 0.040(3) 0.477(15) Uiso . P 1 2
C441 C 0.2945(8) 0.5218(18) 0.0635(5) 0.058(4) 0.477(15) Uiso . P 1 2
C451 C 0.2303(8) 0.4279(11) 0.0546(5) 0.041(3) 0.477(15) Uiso . P 1 2
H21 H 0.2953 0.7574 0.1727 0.0280 1.0000 Uiso R . . .
H61 H 0.5571 1.0589 0.1853 0.0284 1.0000 Uiso R . . .
H71 H 0.6913 1.1496 0.2268 0.0278 1.0000 Uiso R . . .
H81 H 0.7866 1.0376 0.3003 0.0269 1.0000 Uiso R . . .
H121 H 0.9076 0.6236 0.4289 0.0260 1.0000 Uiso R . . .
H151 H 0.3541 0.4983 0.3305 0.0360 1.0000 Uiso R . . .
H152 H 0.4392 0.5688 0.3341 0.0360 1.0000 Uiso R . . .
H153 H 0.3586 0.6576 0.3256 0.0360 1.0000 Uiso R . . .
H161 H 0.3591 0.3450 0.2514 0.0364 1.0000 Uiso R . . .
H162 H 0.4441 0.4087 0.2507 0.0364 1.0000 Uiso R . . .
H163 H 0.3659 0.4128 0.1986 0.0364 1.0000 Uiso R . . .
H171 H 0.2376 0.4906 0.2458 0.0473 1.0000 Uiso R . . .
H172 H 0.2421 0.6498 0.2408 0.0473 1.0000 Uiso R . . .
H173 H 0.2450 0.5560 0.1927 0.0473 1.0000 Uiso R . . .
H191 H 0.3714 1.1818 0.1356 0.0362 1.0000 Uiso R . . .
H192 H 0.4456 1.1313 0.1852 0.0362 1.0000 Uiso R . . .
H193 H 0.3532 1.1181 0.1859 0.0362 1.0000 Uiso R . . .
H201 H 0.4154 1.0292 0.0708 0.0360 1.0000 Uiso R . . .
H202 H 0.4919 0.9714 0.1171 0.0360 1.0000 Uiso R . . .
H203 H 0.4252 0.8711 0.0805 0.0360 1.0000 Uiso R . . .
H211 H 0.2737 1.0210 0.0770 0.0383 1.0000 Uiso R . . .
H212 H 0.2561 0.9581 0.1276 0.0383 1.0000 Uiso R . . .
H213 H 0.2813 0.8628 0.0870 0.0383 1.0000 Uiso R . . .
H231 H 0.9858 0.9829 0.3444 0.0412 1.0000 Uiso R . . .
H232 H 0.9646 0.8296 0.3284 0.0412 1.0000 Uiso R . . .
H233 H 0.8961 0.9425 0.3072 0.0412 1.0000 Uiso R . . .
H241 H 0.9296 1.0969 0.4129 0.0396 1.0000 Uiso R . . .
H242 H 0.8742 1.0137 0.4401 0.0396 1.0000 Uiso R . . .
H243 H 0.8366 1.0627 0.3801 0.0396 1.0000 Uiso R . . .
H251 H 1.0359 0.9148 0.4402 0.0495 1.0000 Uiso R . . .
H252 H 0.9782 0.8340 0.4664 0.0495 1.0000 Uiso R . . .
H253 H 1.0133 0.7618 0.4244 0.0495 1.0000 Uiso R . . .
H271 H 0.8461 0.2866 0.4519 0.0369 1.0000 Uiso R . . .
H272 H 0.8739 0.4351 0.4723 0.0369 1.0000 Uiso R . . .
H273 H 0.8948 0.3769 0.4221 0.0369 1.0000 Uiso R . . .
H281 H 0.7016 0.3463 0.4483 0.0353 1.0000 Uiso R . . .
H282 H 0.7323 0.4939 0.4683 0.0353 1.0000 Uiso R . . .
H283 H 0.6567 0.4739 0.4154 0.0353 1.0000 Uiso R . . .
H291 H 0.7347 0.2468 0.3649 0.0294 1.0000 Uiso R . . .
H292 H 0.7838 0.3365 0.3353 0.0294 1.0000 Uiso R . . .
H293 H 0.6901 0.3698 0.3287 0.0294 1.0000 Uiso R . . .
H321 H 0.5356 0.1203 0.2965 0.0363 1.0000 Uiso R . . .
H331 H 0.4728 -0.0782 0.3174 0.0406 1.0000 Uiso R . . .
H341 H 0.4133 -0.0748 0.3876 0.0387 1.0000 Uiso R . . .
H351 H 0.4152 0.1260 0.4366 0.0427 1.0000 Uiso R . . .
H361 H 0.4758 0.3268 0.4158 0.0376 1.0000 Uiso R . . .
H371 H 0.1325 -0.0935 0.0087 0.0582 1.0000 Uiso R . . .
H381 H 0.1214 0.1010 0.0582 0.0621 1.0000 Uiso R . . .
H391 H -0.0105 0.1937 0.0504 0.0638 1.0000 Uiso R . . .
H401 H 0.1656 0.3305 0.0255 0.0608 0.523(15) Uiso R P 1 1
H411 H 0.1210 0.4361 -0.0573 0.0580 0.523(15) Uiso R P 1 1
H441 H 0.3469 0.6129 0.0817 0.0499 0.523(15) Uiso R P 1 1
H451 H 0.2832 0.4143 0.0939 0.0637 0.523(15) Uiso R P 1 1
H4011 H 0.1233 0.3581 -0.0021 0.0553 0.477(15) Uiso R P 1 2
H4111 H 0.1257 0.5176 -0.0712 0.0548 0.477(15) Uiso R P 1 2
H4211 H 0.2334 0.6819 -0.0535 0.0519 0.477(15) Uiso R P 1 2
H4411 H 0.3391 0.5179 0.0971 0.0710 0.477(15) Uiso R P 1 2
H4511 H 0.2272 0.3678 0.0829 0.0535 0.477(15) Uiso R P 1 2
H421 H 0.1846 0.6493 -0.0711 0.0685 0.522(15) Uiso R P 1 1
H431 H 0.2997 0.7362 -0.0014 0.0581 0.522(15) Uiso R P 1 1
H4311 H 0.3411 0.6808 0.0295 0.0491 0.478(15) Uiso R P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Pt1 N2 . 161.08(10) yes
N1 . Pt1 N3 . 80.78(10) yes
N2 . Pt1 N3 . 80.34(10) yes
N1 . Pt1 N4 . 98.57(10) yes
N2 . Pt1 N4 . 100.34(10) yes
N3 . Pt1 N4 . 178.04(10) yes
Pt1 . N1 C1 . 141.7(2) yes
Pt1 . N1 C4 . 111.40(19) yes
C1 . N1 C4 . 107.0(2) yes
Pt1 . N2 C10 . 112.08(19) yes
Pt1 . N2 C13 . 141.1(2) yes
C10 . N2 C13 . 106.8(2) yes
Pt1 . N3 C5 . 117.5(2) yes
Pt1 . N3 C9 . 118.3(2) yes
C5 . N3 C9 . 124.1(3) yes
Pt1 . N4 C30 . 178.1(3) yes
N1 . C1 C2 . 108.7(3) yes
N1 . C1 C14 . 126.6(3) yes
C2 . C1 C14 . 124.6(3) yes
C1 . C2 C3 . 109.7(3) yes
C1 . C2 H21 . 125.1 no
C3 . C2 H21 . 125.3 no
C2 . C3 C4 . 104.6(3) yes
C2 . C3 C18 . 123.1(3) yes
C4 . C3 C18 . 132.3(3) yes
N1 . C4 C3 . 110.1(3) yes
N1 . C4 C5 . 115.7(3) yes
C3 . C4 C5 . 133.9(3) yes
C4 . C5 N3 . 113.7(3) yes
C4 . C5 C6 . 129.0(3) yes
N3 . C5 C6 . 117.2(3) yes
C5 . C6 C7 . 120.2(3) yes
C5 . C6 H61 . 119.6 no
C7 . C6 H61 . 120.2 no
C6 . C7 C8 . 121.1(3) yes
C6 . C7 H71 . 119.6 no
C8 . C7 H71 . 119.3 no
C7 . C8 C9 . 119.4(3) yes
C7 . C8 H81 . 120.6 no
C9 . C8 H81 . 120.0 no
C8 . C9 N3 . 117.9(3) yes
C8 . C9 C10 . 128.4(3) yes
N3 . C9 C10 . 113.6(3) yes
C9 . C10 N2 . 115.2(3) yes
C9 . C10 C11 . 135.2(3) yes
N2 . C10 C11 . 109.4(3) yes
C10 . C11 C12 . 104.9(3) yes
C10 . C11 C22 . 131.2(3) yes
C12 . C11 C22 . 123.9(3) yes
C11 . C12 C13 . 109.7(3) yes
C11 . C12 H121 . 125.2 no
C13 . C12 H121 . 125.1 no
C12 . C13 N2 . 109.2(3) yes
C12 . C13 C26 . 125.4(3) yes
N2 . C13 C26 . 125.4(3) yes
C1 . C14 C15 . 110.4(3) yes
C1 . C14 C16 . 109.9(3) yes
C15 . C14 C16 . 113.8(3) yes
C1 . C14 C17 . 110.2(3) yes
C15 . C14 C17 . 106.5(3) yes
C16 . C14 C17 . 105.9(3) yes
C14 . C15 H151 . 109.0 no
C14 . C15 H152 . 109.7 no
H151 . C15 H152 . 109.5 no
C14 . C15 H153 . 109.6 no
H151 . C15 H153 . 109.5 no
H152 . C15 H153 . 109.5 no
C14 . C16 H161 . 109.5 no
C14 . C16 H162 . 109.3 no
H161 . C16 H162 . 109.5 no
C14 . C16 H163 . 109.5 no
H161 . C16 H163 . 109.5 no
H162 . C16 H163 . 109.5 no
C14 . C17 H171 . 109.2 no
C14 . C17 H172 . 109.4 no
H171 . C17 H172 . 109.5 no
C14 . C17 H173 . 109.8 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
C3 . C18 C19 . 110.8(3) yes
C3 . C18 C20 . 110.6(3) yes
C19 . C18 C20 . 112.1(3) yes
C3 . C18 C21 . 110.7(3) yes
C19 . C18 C21 . 105.7(3) yes
C20 . C18 C21 . 106.7(3) yes
C18 . C19 H191 . 109.6 no
C18 . C19 H192 . 109.4 no
H191 . C19 H192 . 109.5 no
C18 . C19 H193 . 109.4 no
H191 . C19 H193 . 109.5 no
H192 . C19 H193 . 109.5 no
C18 . C20 H201 . 109.2 no
C18 . C20 H202 . 109.2 no
H201 . C20 H202 . 109.5 no
C18 . C20 H203 . 110.0 no
H201 . C20 H203 . 109.5 no
H202 . C20 H203 . 109.5 no
C18 . C21 H211 . 109.3 no
C18 . C21 H212 . 109.0 no
H211 . C21 H212 . 109.5 no
C18 . C21 H213 . 110.1 no
H211 . C21 H213 . 109.5 no
H212 . C21 H213 . 109.5 no
C11 . C22 C23 . 111.4(3) yes
C11 . C22 C24 . 110.9(3) yes
C23 . C22 C24 . 112.1(3) yes
C11 . C22 C25 . 109.6(3) yes
C23 . C22 C25 . 106.7(3) yes
C24 . C22 C25 . 105.9(3) yes
C22 . C23 H231 . 109.6 no
C22 . C23 H232 . 109.4 no
H231 . C23 H232 . 109.5 no
C22 . C23 H233 . 109.4 no
H231 . C23 H233 . 109.5 no
H232 . C23 H233 . 109.5 no
C22 . C24 H241 . 109.8 no
C22 . C24 H242 . 109.0 no
H241 . C24 H242 . 109.5 no
C22 . C24 H243 . 109.6 no
H241 . C24 H243 . 109.5 no
H242 . C24 H243 . 109.5 no
C22 . C25 H251 . 109.5 no
C22 . C25 H252 . 109.3 no
H251 . C25 H252 . 109.5 no
C22 . C25 H253 . 109.7 no
H251 . C25 H253 . 109.5 no
H252 . C25 H253 . 109.5 no
C13 . C26 C27 . 110.0(3) yes
C13 . C26 C28 . 109.3(2) yes
C27 . C26 C28 . 106.1(3) yes
C13 . C26 C29 . 110.5(2) yes
C27 . C26 C29 . 106.9(2) yes
C28 . C26 C29 . 114.0(3) yes
C26 . C27 H271 . 109.5 no
C26 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.5 no
C26 . C27 H273 . 109.4 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
C26 . C28 H281 . 109.8 no
C26 . C28 H282 . 109.6 no
H281 . C28 H282 . 109.5 no
C26 . C28 H283 . 109.0 no
H281 . C28 H283 . 109.5 no
H282 . C28 H283 . 109.5 no
C26 . C29 H291 . 109.4 no
C26 . C29 H292 . 109.8 no
H291 . C29 H292 . 109.5 no
C26 . C29 H293 . 109.3 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.5 no
N4 . C30 C31 . 176.5(3) yes
C30 . C31 C32 . 120.5(3) yes
C30 . C31 C36 . 119.0(3) yes
C32 . C31 C36 . 120.3(3) yes
C31 . C32 C33 . 119.4(3) yes
C31 . C32 H321 . 119.9 no
C33 . C32 H321 . 120.8 no
C32 . C33 C34 . 120.4(3) yes
C32 . C33 H331 . 120.0 no
C34 . C33 H331 . 119.6 no
C33 . C34 C35 . 120.0(3) yes
C33 . C34 H341 . 120.3 no
C35 . C34 H341 . 119.7 no
C34 . C35 C36 . 120.6(3) yes
C34 . C35 H351 . 119.6 no
C36 . C35 H351 . 119.8 no
C31 . C36 C35 . 119.3(3) yes
C31 . C36 H361 . 120.3 no
C35 . C36 H361 . 120.4 no
C39 2_555 C37 C38 . 119.4(4) yes
C39 2_555 C37 H371 . 120.7 no
C38 . C37 H371 . 119.9 no
C37 . C38 C39 . 120.3(4) yes
C37 . C38 H381 . 119.6 no
C39 . C38 H381 . 120.0 no
C38 . C39 C37 2_555 120.3(4) yes
C38 . C39 H391 . 119.9 no
C37 2_555 C39 H391 . 119.9 no
C41 . C40 C45 . 119.6(10) yes
C41 . C40 H401 . 119.7 no
C45 . C40 H401 . 120.6 no
C40 . C41 C42 . 120.3(9) yes
C40 . C41 H411 . 119.1 no
C42 . C41 H411 . 120.5 no
C41 . C42 C43 . 119.7(9) yes
C41 . C42 H421 . 121.7 no
C43 . C42 H421 . 118.5 no
C42 . C43 C44 . 117.9(8) yes
C42 . C43 H431 . 121.4 no
C44 . C43 H431 . 120.7 no
C43 . C44 C45 . 122.3(9) yes
C43 . C44 H441 . 121.1 no
C45 . C44 H441 . 116.6 no
C40 . C45 C44 . 120.0(9) yes
C40 . C45 H451 . 117.8 no
C44 . C45 H451 . 122.1 no
C411 . C401 C451 . 119.8(10) yes
C411 . C401 H4011 . 119.9 no
C451 . C401 H4011 . 120.3 no
C401 . C411 C421 . 119.3(10) yes
C401 . C411 H4111 . 119.7 no
C421 . C411 H4111 . 120.9 no
C411 . C421 C431 . 120.3(10) yes
C411 . C421 H4211 . 119.9 no
C431 . C421 H4211 . 119.8 no
C421 . C431 C441 . 120.2(9) yes
C421 . C431 H4311 . 119.7 no
C441 . C431 H4311 . 120.1 no
C431 . C441 C451 . 120.6(10) yes
C431 . C441 H4411 . 121.1 no
C451 . C441 H4411 . 118.2 no
C401 . C451 C441 . 119.8(9) yes
C401 . C451 H4511 . 119.6 no
C441 . C451 H4511 . 120.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 . 2.061(2) yes
Pt1 N2 . 2.053(2) yes
Pt1 N3 . 1.950(2) yes
Pt1 N4 . 1.982(3) yes
N1 C1 . 1.365(4) yes
N1 C4 . 1.402(4) yes
N2 C10 . 1.406(4) yes
N2 C13 . 1.366(4) yes
N3 C5 . 1.371(4) yes
N3 C9 . 1.363(4) yes
N4 C30 . 1.143(4) yes
C1 C2 . 1.386(4) yes
C1 C14 . 1.510(4) yes
C2 C3 . 1.405(4) yes
C2 H21 . 0.950 no
C3 C4 . 1.402(4) yes
C3 C18 . 1.517(4) yes
C4 C5 . 1.442(4) yes
C5 C6 . 1.392(4) yes
C6 C7 . 1.379(4) yes
C6 H61 . 0.950 no
C7 C8 . 1.375(4) yes
C7 H71 . 0.950 no
C8 C9 . 1.399(4) yes
C8 H81 . 0.950 no
C9 C10 . 1.438(4) yes
C10 C11 . 1.411(4) yes
C11 C12 . 1.396(4) yes
C11 C22 . 1.533(4) yes
C12 C13 . 1.378(4) yes
C12 H121 . 0.950 no
C13 C26 . 1.520(4) yes
C14 C15 . 1.532(4) yes
C14 C16 . 1.539(4) yes
C14 C17 . 1.540(4) yes
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C15 H153 . 0.950 no
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C16 H163 . 0.950 no
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C18 C19 . 1.541(4) yes
C18 C20 . 1.536(4) yes
C18 C21 . 1.529(4) yes
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C19 H193 . 0.950 no
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C20 H203 . 0.950 no
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C21 H213 . 0.950 no
C22 C23 . 1.536(5) yes
C22 C24 . 1.538(4) yes
C22 C25 . 1.541(5) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C23 H233 . 0.950 no
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C24 H243 . 0.950 no
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C25 H253 . 0.950 no
C26 C27 . 1.535(4) yes
C26 C28 . 1.535(4) yes
C26 C29 . 1.545(4) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C28 H283 . 0.950 no
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C29 H293 . 0.950 no
C30 C31 . 1.434(4) yes
C31 C32 . 1.396(4) yes
C31 C36 . 1.382(4) yes
C32 C33 . 1.372(4) yes
C32 H321 . 0.950 no
C33 C34 . 1.378(5) yes
C33 H331 . 0.950 no
C34 C35 . 1.376(5) yes
C34 H341 . 0.950 no
C35 C36 . 1.379(5) yes
C35 H351 . 0.950 no
C36 H361 . 0.950 no
C37 C39 2_555 1.377(6) yes
C37 C38 . 1.372(6) yes
C37 H371 . 0.950 no
C38 C39 . 1.378(6) yes
C38 H381 . 0.950 no
C39 H391 . 0.950 no
C40 C41 . 1.339(15) yes
C40 C45 . 1.405(16) yes
C40 H401 . 0.950 no
C41 C42 . 1.416(15) yes
C41 H411 . 0.950 no
C42 C43 . 1.387(15) yes
C42 H421 . 0.950 no
C43 C44 . 1.387(14) yes
C43 H431 . 0.950 no
C44 C45 . 1.336(15) yes
C44 H441 . 0.950 no
C45 H451 . 0.950 no
C401 C411 . 1.426(16) yes
C401 C451 . 1.383(16) yes
C401 H4011 . 0.950 no
C411 C421 . 1.371(16) yes
C411 H4111 . 0.950 no
C421 C431 . 1.380(16) yes
C421 H4211 . 0.950 no
C431 C441 . 1.395(16) yes
C431 H4311 . 0.950 no
C441 C451 . 1.368(16) yes
C441 H4411 . 0.950 no
C451 H4511 . 0.950 no
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_publ_flag
N3 Pt1 N1 C1 -171.5(3) no
N3 Pt1 N1 C4 8.69(19) no
N4 Pt1 N1 C1 10.4(3) no
N4 Pt1 N1 C4 -169.44(19) no
N3 Pt1 N2 C10 6.2(2) no
N3 Pt1 N2 C13 -175.4(3) no
N4 Pt1 N2 C10 -175.6(2) no
N4 Pt1 N2 C13 2.7(4) no
N1 Pt1 N3 C5 -8.1(2) no
N1 Pt1 N3 C9 174.3(2) no
N2 Pt1 N3 C5 173.3(2) no
N2 Pt1 N3 C9 -4.3(2) no
Pt1 N1 C1 C2 -178.2(2) no
Pt1 N1 C1 C14 2.0(5) no
C4 N1 C1 C2 1.6(3) no
C4 N1 C1 C14 -178.2(3) no
Pt1 N1 C4 C3 178.1(2) no
Pt1 N1 C4 C5 -8.3(3) no
C1 N1 C4 C3 -1.8(3) no
C1 N1 C4 C5 171.8(3) no
Pt1 N2 C10 C9 -7.3(3) no
Pt1 N2 C10 C11 177.4(2) no
C13 N2 C10 C9 173.7(3) no
C13 N2 C10 C11 -1.6(3) no
Pt1 N2 C13 C12 -177.1(3) no
Pt1 N2 C13 C26 3.7(5) no
C10 N2 C13 C12 1.3(3) no
C10 N2 C13 C26 -177.9(3) no
Pt1 N3 C5 C4 5.8(3) no
Pt1 N3 C5 C6 -177.3(2) no
C9 N3 C5 C4 -176.8(3) no
C9 N3 C5 C6 0.2(4) no
Pt1 N3 C9 C8 179.6(2) no
Pt1 N3 C9 C10 1.5(3) no
C5 N3 C9 C8 2.2(4) no
C5 N3 C9 C10 -175.9(3) no
N1 C1 C2 C3 -0.9(4) no
C14 C1 C2 C3 178.9(3) no
N1 C1 C14 C15 54.6(4) no
N1 C1 C14 C16 -71.8(4) no
N1 C1 C14 C17 172.0(3) no
C2 C1 C14 C15 -125.1(3) no
C2 C1 C14 C16 108.5(4) no
C2 C1 C14 C17 -7.8(4) no
C1 C2 C3 C4 -0.2(3) no
C1 C2 C3 C18 179.0(3) no
C2 C3 C4 N1 1.2(3) no
C2 C3 C4 C5 -170.8(3) no
C18 C3 C4 N1 -177.8(3) no
C18 C3 C4 C5 10.2(6) no
C2 C3 C18 C19 111.9(3) no
C2 C3 C18 C20 -123.2(3) no
C2 C3 C18 C21 -5.1(4) no
C4 C3 C18 C19 -69.2(4) no
C4 C3 C18 C20 55.7(4) no
C4 C3 C18 C21 173.8(3) no
N1 C4 C5 N3 2.1(4) no
N1 C4 C5 C6 -174.4(3) no
C3 C4 C5 N3 173.8(3) no
C3 C4 C5 C6 -2.8(6) no
N3 C5 C6 C7 -1.7(5) no
C4 C5 C6 C7 174.7(3) no
C5 C6 C7 C8 0.9(5) no
C6 C7 C8 C9 1.6(5) no
C7 C8 C9 N3 -3.0(5) no
C7 C8 C9 C10 174.8(3) no
N3 C9 C10 N2 4.1(4) no
N3 C9 C10 C11 177.8(3) no
C8 C9 C10 N2 -173.8(3) no
C8 C9 C10 C11 -0.1(6) no
N2 C10 C11 C12 1.2(3) no
N2 C10 C11 C22 -179.1(3) no
C9 C10 C11 C12 -172.8(3) no
C9 C10 C11 C22 7.0(6) no
C10 C11 C12 C13 -0.4(4) no
C22 C11 C12 C13 179.9(3) no
C10 C11 C22 C23 -68.3(4) no
C10 C11 C22 C24 57.3(5) no
C10 C11 C22 C25 173.9(3) no
C12 C11 C22 C23 111.5(4) no
C12 C11 C22 C24 -123.0(3) no
C12 C11 C22 C25 -6.4(4) no
C11 C12 C13 N2 -0.6(4) no
C11 C12 C13 C26 178.6(3) no
N2 C13 C26 C27 175.6(3) no
N2 C13 C26 C28 -68.3(4) no
N2 C13 C26 C29 57.9(4) no
C12 C13 C26 C27 -3.5(4) no
C12 C13 C26 C28 112.5(3) no
C12 C13 C26 C29 -121.2(3) no
C30 C31 C32 C33 -175.2(3) no
C36 C31 C32 C33 0.9(5) no
C30 C31 C36 C35 175.6(3) no
C32 C31 C36 C35 -0.5(5) no
C31 C32 C33 C34 -0.6(5) no
C32 C33 C34 C35 0.0(5) no
C33 C34 C35 C36 0.4(5) no
C34 C35 C36 C31 -0.1(5) no
C45 C40 C41 C42 -4.7(19) no
C41 C40 C45 C44 4(2) no
C40 C41 C42 C43 3.4(19) no
C41 C42 C43 C44 -0.9(19) no
C42 C43 C44 C45 -0.2(19) no
C43 C44 C45 C40 -1(2) no
