#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:19:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178688 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/99/4079993.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_4079993
loop_
_publ_author_name
'Berenguer, Jesús R.'
'Fernández, Julio'
'Lalinde, Elena'
'Sánchez, Sergio'
_publ_section_title
;
 New Trans-Configured Acetylide--Cyanide Platinum(II) Anions:
 Spectroscopic and Optical Studies
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              835
_journal_paper_doi               10.1021/om301134k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C59.33 H90.67 N4 O Pt'
_chemical_formula_weight         1071.1
_chemical_name_common            jfc162
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-03-22T16:37:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   36.693(3)
_cell_length_b                   36.693(3)
_cell_length_c                   11.8290(5)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    173.0(10)
_cell_volume                     13792.6(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0155484
_diffrn_orient_matrix_UB_12      -0.0017347
_diffrn_orient_matrix_UB_13      -0.0673183
_diffrn_orient_matrix_UB_21      0.020144
_diffrn_orient_matrix_UB_22      -0.0028408
_diffrn_orient_matrix_UB_23      0.0511246
_diffrn_orient_matrix_UB_31      -0.0185139
_diffrn_orient_matrix_UB_32      -0.0312924
_diffrn_orient_matrix_UB_33      -0.0009095
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5812
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+258.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                4302
_reflns_number_total             5812
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om301134k_si_003.cif
_cod_data_source_block           complex4.0.66EtOH.0.33H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13792.6(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4079993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt1 Pt 0 -0.5 0 0.03141(18) Uani 1 2 d S . .
N1 N 0.0003(3) -0.5854(3) 0.0003(8) 0.062(3) Uani 1 1 d . . .
C1 C -0.0002(3) -0.5544(3) -0.0001(8) 0.042(2) Uani 1 1 d . . .
C2 C -0.0558(3) -0.5278(3) -0.0783(8) 0.046(2) Uani 1 1 d . . .
C3 C -0.0895(3) -0.5449(3) -0.1217(9) 0.054(3) Uani 1 1 d . . .
C4 C -0.1308(5) -0.5652(4) -0.1781(11) 0.0931(16) Uani 1 1 d D . .
C5 C -0.1677(4) -0.5837(3) -0.1176(13) 0.0931(16) Uani 1 1 d D . .
H5 H -0.1659 -0.5827 -0.0374 0.112 Uiso 1 1 calc R . .
C6 C -0.2076(5) -0.6038(4) -0.1663(11) 0.0931(16) Uani 1 1 d D . .
H6 H -0.2323 -0.6164 -0.1213 0.112 Uiso 1 1 calc R . .
C7 C -0.2094(5) -0.6045(4) -0.2796(11) 0.0931(16) Uani 1 1 d D . .
H7 H -0.2365 -0.6177 -0.3136 0.112 Uiso 1 1 calc R . .
C8 C -0.1737(4) -0.5869(4) -0.3529(11) 0.0931(16) Uani 1 1 d D . .
C9 C -0.1738(5) -0.5871(4) -0.4683(11) 0.0931(16) Uani 1 1 d D . .
H9 H -0.2001 -0.6002 -0.5067 0.112 Uiso 1 1 calc R . .
C10 C -0.1385(4) -0.5695(4) -0.5293(13) 0.0931(16) Uani 1 1 d D . .
H10 H -0.1408 -0.5709 -0.6094 0.112 Uiso 1 1 calc R . .
C11 C -0.0989(5) -0.5496(4) -0.4826(11) 0.0931(16) Uani 1 1 d D . .
H11 H -0.0745 -0.5371 -0.5289 0.112 Uiso 1 1 calc R . .
C12 C -0.0958(5) -0.5482(4) -0.3637(11) 0.0931(16) Uani 1 1 d D . .
H12 H -0.0689 -0.535 -0.3287 0.112 Uiso 1 1 calc R . .
C13 C -0.1329(4) -0.5666(3) -0.2958(11) 0.0931(16) Uani 1 1 d D . .
N2 N 0.4314(3) 0.0979(3) 0.8342(8) 0.080(3) Uani 1 1 d D . .
C20 C 0.4669(7) 0.1313(6) 0.8884(12) 0.070(3) Uani 0.5 1 d PD A 1
H20A H 0.463 0.1558 0.901 0.084 Uiso 0.5 1 calc PR A 1
H20B H 0.4929 0.1404 0.8439 0.084 Uiso 0.5 1 calc PR A 1
C21 C 0.4682(8) 0.1110(7) 1.0006(16) 0.070(3) Uani 0.5 1 d PD A 1
H21A H 0.4811 0.0931 0.9894 0.084 Uiso 0.5 1 calc PR A 1
H21B H 0.4394 0.0934 1.0307 0.084 Uiso 0.5 1 calc PR A 1
C22 C 0.4951(8) 0.1474(7) 1.0837(13) 0.070(3) Uani 0.5 1 d PD A 1
H22A H 0.5226 0.1671 1.0489 0.084 Uiso 0.5 1 calc PR A 1
H22B H 0.4805 0.1632 1.1015 0.084 Uiso 0.5 1 calc PR A 1
C23 C 0.5019(8) 0.1285(8) 1.1929(17) 0.070(3) Uani 0.5 1 d PD A 1
H23A H 0.5185 0.1511 1.2467 0.104 Uiso 0.5 1 calc PR A 1
H23B H 0.5169 0.1134 1.1748 0.104 Uiso 0.5 1 calc PR A 1
H23C H 0.4745 0.1089 1.2265 0.104 Uiso 0.5 1 calc PR A 1
C30 C 0.4297(6) 0.1202(6) 0.7059(11) 0.070(3) Uani 0.5 1 d PD A 1
H30A H 0.4085 0.0972 0.6582 0.084 Uiso 0.5 1 calc PR A 1
H30B H 0.4188 0.1395 0.7215 0.084 Uiso 0.5 1 calc PR A 1
C31 C 0.4697(7) 0.1447(8) 0.6337(18) 0.070(3) Uani 0.5 1 d PD A 1
H31A H 0.4924 0.1669 0.6801 0.084 Uiso 0.5 1 calc PR A 1
H31B H 0.4793 0.1253 0.6068 0.084 Uiso 0.5 1 calc PR A 1
C32 C 0.4605(7) 0.1644(7) 0.5337(16) 0.070(3) Uani 0.5 1 d PD A 1
H32A H 0.4397 0.1418 0.4842 0.084 Uiso 0.5 1 calc PR A 1
H32B H 0.4478 0.181 0.5612 0.084 Uiso 0.5 1 calc PR A 1
C33 C 0.4979(7) 0.1916(7) 0.4679(18) 0.070(3) Uani 0.5 1 d PD A 1
H33A H 0.4907 0.2057 0.4089 0.105 Uiso 0.5 1 calc PR A 1
H33B H 0.5087 0.1747 0.4327 0.105 Uiso 0.5 1 calc PR A 1
H33C H 0.5195 0.2127 0.5176 0.105 Uiso 0.5 1 calc PR A 1
C40 C 0.3872(5) 0.0739(6) 0.8636(17) 0.055(2) Uani 0.5 1 d PD A 1
H40A H 0.3823 0.0497 0.9112 0.066 Uiso 0.5 1 calc PR A 1
H40B H 0.3703 0.0628 0.7938 0.066 Uiso 0.5 1 calc PR A 1
C41 C 0.3726(5) 0.1009(7) 0.9281(17) 0.055(2) Uani 0.5 1 d PD A 1
H41A H 0.3901 0.1133 0.9964 0.066 Uiso 0.5 1 calc PR A 1
H41B H 0.3752 0.124 0.8793 0.066 Uiso 0.5 1 calc PR A 1
C42 C 0.3294(7) 0.0737(7) 0.9594(19) 0.055(2) Uani 0.5 1 d P A 1
H42A H 0.3272 0.0536 1.0183 0.066 Uiso 0.5 1 calc PR A 1
H42B H 0.3127 0.0577 0.8929 0.066 Uiso 0.5 1 calc PR A 1
C43 C 0.3131(7) 0.1023(7) 1.0049(17) 0.055(2) Uani 0.5 1 d P A 1
H43A H 0.2836 0.085 1.0276 0.083 Uiso 0.5 1 calc PR A 1
H43B H 0.3154 0.122 0.9456 0.083 Uiso 0.5 1 calc PR A 1
H43C H 0.33 0.1181 1.0703 0.083 Uiso 0.5 1 calc PR A 1
C50 C 0.4485(7) 0.0694(6) 0.7878(17) 0.066(2) Uani 0.5 1 d PD A 1
H50A H 0.4744 0.0889 0.7462 0.08 Uiso 0.5 1 calc PR A 1
H50B H 0.458 0.0608 0.8558 0.08 Uiso 0.5 1 calc PR A 1
C51 C 0.4315(7) 0.0378(6) 0.729(2) 0.066(2) Uani 0.5 1 d PD A 1
H51A H 0.4572 0.0424 0.6889 0.08 Uiso 0.5 1 calc PR A 1
H51B H 0.4181 0.048 0.6749 0.08 Uiso 0.5 1 calc PR A 1
C52 C 0.4056(7) -0.0069(6) 0.703(2) 0.066(2) Uani 0.5 1 d PD A 1
H52A H 0.3845 -0.0114 0.6445 0.08 Uiso 0.5 1 calc PR A 1
H52B H 0.3907 -0.0229 0.7716 0.08 Uiso 0.5 1 calc PR A 1
C53 C 0.4352(7) -0.0208(8) 0.6607(19) 0.066(2) Uani 0.5 1 d PD A 1
H53A H 0.4195 -0.0511 0.6452 0.1 Uiso 0.5 1 calc PR A 1
H53B H 0.4567 -0.0149 0.7182 0.1 Uiso 0.5 1 calc PR A 1
H53C H 0.4488 -0.0056 0.5911 0.1 Uiso 0.5 1 calc PR A 1
C21B C 0.4779(8) 0.1365(7) 1.0321(17) 0.070(3) Uani 0.5 1 d PD A 2
H21C H 0.5011 0.1592 0.9883 0.084 Uiso 0.5 1 calc PR A 2
H21D H 0.4588 0.1469 1.0564 0.084 Uiso 0.5 1 calc PR A 2
C20B C 0.4536(8) 0.0982(7) 0.9561(16) 0.070(3) Uani 0.5 1 d PD A 2
H20C H 0.4309 0.0765 1.0036 0.084 Uiso 0.5 1 calc PR A 2
H20D H 0.4732 0.0876 0.9396 0.084 Uiso 0.5 1 calc PR A 2
C23B C 0.5237(7) 0.1639(7) 1.2011(17) 0.070(3) Uani 0.5 1 d PD A 2
H23D H 0.5354 0.1554 1.2635 0.104 Uiso 0.5 1 calc PR A 2
H23E H 0.508 0.1768 1.2317 0.104 Uiso 0.5 1 calc PR A 2
H23F H 0.5466 0.1843 1.1531 0.104 Uiso 0.5 1 calc PR A 2
C22B C 0.4955(8) 0.1271(7) 1.1343(18) 0.070(3) Uani 0.5 1 d PD A 2
H22C H 0.472 0.1072 1.183 0.084 Uiso 0.5 1 calc PR A 2
H22D H 0.5111 0.1128 1.11 0.084 Uiso 0.5 1 calc PR A 2
C30B C 0.4638(6) 0.1336(7) 0.7785(14) 0.070(3) Uani 0.5 1 d PD A 2
H30C H 0.4888 0.1304 0.7676 0.084 Uiso 0.5 1 calc PR A 2
H30D H 0.4722 0.1594 0.8234 0.084 Uiso 0.5 1 calc PR A 2
C31B C 0.4455(7) 0.1363(8) 0.6631(15) 0.070(3) Uani 0.5 1 d PD A 2
H31C H 0.4274 0.1077 0.6322 0.084 Uiso 0.5 1 calc PR A 2
H31D H 0.4282 0.1499 0.6725 0.084 Uiso 0.5 1 calc PR A 2
C32B C 0.4812(7) 0.1616(8) 0.5832(14) 0.070(3) Uani 0.5 1 d PD A 2
H32C H 0.4968 0.1466 0.5671 0.084 Uiso 0.5 1 calc PR A 2
H32D H 0.501 0.1893 0.617 0.084 Uiso 0.5 1 calc PR A 2
C33B C 0.4622(8) 0.1676(8) 0.4731(18) 0.070(3) Uani 0.5 1 d PD A 2
H33D H 0.4847 0.1835 0.4186 0.105 Uiso 0.5 1 calc PR A 2
H33E H 0.4474 0.183 0.4898 0.105 Uiso 0.5 1 calc PR A 2
H33F H 0.4423 0.14 0.4412 0.105 Uiso 0.5 1 calc PR A 2
C40B C 0.3980(6) 0.1094(6) 0.8911(17) 0.055(2) Uani 0.5 1 d PD A 2
H40C H 0.4145 0.135 0.9375 0.066 Uiso 0.5 1 calc PR A 2
H40D H 0.3855 0.1175 0.8286 0.066 Uiso 0.5 1 calc PR A 2
C41B C 0.3618(6) 0.0782(7) 0.9643(17) 0.055(2) Uani 0.5 1 d PD A 2
H41C H 0.3469 0.0508 0.9247 0.066 Uiso 0.5 1 calc PR A 2
H41D H 0.3732 0.074 1.0358 0.066 Uiso 0.5 1 calc PR A 2
C42B C 0.3311(5) 0.0924(7) 0.9910(18) 0.055(2) Uani 0.5 1 d PD A 2
H42C H 0.3216 0.0992 0.9195 0.066 Uiso 0.5 1 calc PR A 2
H42D H 0.3454 0.1185 1.0365 0.066 Uiso 0.5 1 calc PR A 2
C43B C 0.2929(6) 0.0599(6) 1.0551(16) 0.055(2) Uani 0.5 1 d PD A 2
H43D H 0.2737 0.0706 1.0687 0.083 Uiso 0.5 1 calc PR A 2
H43E H 0.3019 0.054 1.1276 0.083 Uiso 0.5 1 calc PR A 2
H43F H 0.2786 0.0339 1.0105 0.083 Uiso 0.5 1 calc PR A 2
C50B C 0.4069(7) 0.0540(5) 0.7998(17) 0.066(2) Uani 0.5 1 d PD A 2
H50C H 0.3785 0.0501 0.7873 0.08 Uiso 0.5 1 calc PR A 2
H50D H 0.4046 0.0386 0.8704 0.08 Uiso 0.5 1 calc PR A 2
C53B C 0.3933(7) -0.0412(7) 0.6104(18) 0.066(2) Uani 0.5 1 d PD A 2
H53D H 0.4053 -0.0591 0.5911 0.1 Uiso 0.5 1 calc PR A 2
H53E H 0.3855 -0.0322 0.541 0.1 Uiso 0.5 1 calc PR A 2
H53F H 0.3683 -0.0572 0.6576 0.1 Uiso 0.5 1 calc PR A 2
C51B C 0.4103(8) 0.0266(8) 0.7092(19) 0.066(2) Uani 0.5 1 d PD A 2
H51C H 0.3802 0.0094 0.6884 0.08 Uiso 0.5 1 calc PR A 2
H51D H 0.4226 0.0475 0.6474 0.08 Uiso 0.5 1 calc PR A 2
C52B C 0.4255(7) -0.0031(7) 0.674(2) 0.066(2) Uani 0.5 1 d PD A 2
H52C H 0.4338 -0.0125 0.743 0.08 Uiso 0.5 1 calc PR A 2
H52D H 0.4508 0.0124 0.6265 0.08 Uiso 0.5 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C1 Pt1 C1 180.0000(10) . 10_545
C1 Pt1 C2 89.9(3) . .
C1 Pt1 C2 90.1(3) 10_545 .
C1 Pt1 C2 90.1(3) . 10_545
C1 Pt1 C2 89.9(3) 10_545 10_545
C2 Pt1 C2 180.0(4) . 10_545
N1 C1 Pt1 178.9(8) . .
C3 C2 Pt1 178.0(11) . .
C2 C3 C4 178.4(12) . .
C5 C4 C13 118.6(14) . .
C5 C4 C3 121.7(12) . .
C13 C4 C3 119.7(13) . .
C4 C5 C6 124.1(14) . .
C4 C5 H5 117.9 . .
C6 C5 H5 117.9 . .
C7 C6 C5 117.0(15) . .
C7 C6 H6 121.5 . .
C5 C6 H6 121.5 . .
C6 C7 C8 124.8(14) . .
C6 C7 H7 117.6 . .
C8 C7 H7 117.6 . .
C9 C8 C7 127.3(13) . .
C9 C8 C13 117.6(14) . .
C7 C8 C13 115.1(13) . .
C10 C9 C8 122.6(15) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 123.5(15) . .
C9 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C10 C11 C12 117.8(15) . .
C10 C11 H11 121.1 . .
C12 C11 H11 121.1 . .
C11 C12 C13 120.1(13) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C4 C13 C12 121.5(13) . .
C4 C13 C8 120.3(14) . .
C12 C13 C8 118.3(12) . .
C30B N2 C20 55.1(10) . .
C30B N2 C40 147.3(13) . .
C20 N2 C40 133.0(14) . .
C30B N2 C50B 131.4(14) . .
C20 N2 C50B 151.0(14) . .
C40 N2 C50B 60.6(10) . .
C30B N2 C50 91.4(14) . .
C20 N2 C50 103.6(14) . .
C40 N2 C50 112.2(12) . .
C50B N2 C50 52.7(11) . .
C30B N2 C40B 110.2(13) . .
C20 N2 C40B 94.3(14) . .
C40 N2 C40B 45.5(9) . .
C50B N2 C40B 105.8(12) . .
C50 N2 C40B 157.5(13) . .
C30B N2 C20B 102.5(12) . .
C20 N2 C20B 50.5(12) . .
C40 N2 C20B 101.1(14) . .
C50B N2 C20B 106.3(13) . .
C50 N2 C20B 87.1(12) . .
C40B N2 C20B 94.0(13) . .
C30B N2 C30 51.0(10) . .
C20 N2 C30 102.8(8) . .
C40 N2 C30 101.7(11) . .
C50B N2 C30 97.3(12) . .
C50 N2 C30 97.4(8) . .
C40B N2 C30 91.8(10) . .
C20B N2 C30 153.0(12) . .
N2 C20 C21 102.1(14) . .
N2 C20 H20A 111.3 . .
C21 C20 H20A 111.3 . .
N2 C20 H20B 111.3 . .
C21 C20 H20B 111.3 . .
H20A C20 H20B 109.2 . .
C20 C21 C22 106.9(12) . .
C20 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
C20 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
C23 C22 C21 108.6(18) . .
C23 C22 H22A 110 . .
C21 C22 H22A 110 . .
C23 C22 H22B 110 . .
C21 C22 H22B 110 . .
H22A C22 H22B 108.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C31 C30 N2 120.7(12) . .
C31 C30 H30A 107.1 . .
N2 C30 H30A 107.1 . .
C31 C30 H30B 107.1 . .
N2 C30 H30B 107.1 . .
H30A C30 H30B 106.8 . .
C32 C31 C30 109.8(13) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C33 C32 C31 112.9(18) . .
C33 C32 H32A 109 . .
C31 C32 H32A 109 . .
C33 C32 H32B 109 . .
C31 C32 H32B 109 . .
H32A C32 H32B 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N2 C40 C41 111.8(12) . .
N2 C40 H40A 109.2 . .
C41 C40 H40A 109.2 . .
N2 C40 H40B 109.2 . .
C41 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 C41 C40 107.5(17) . .
C42 C41 H41A 110.2 . .
C40 C41 H41A 110.2 . .
C42 C41 H41B 110.2 . .
C40 C41 H41B 110.2 . .
H41A C41 H41B 108.5 . .
C41 C42 C43 106.7(18) . .
C41 C42 H42A 110.4 . .
C43 C42 H42A 110.4 . .
C41 C42 H42B 110.4 . .
C43 C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C51 C50 N2 131(2) . .
C51 C50 H50A 104.6 . .
N2 C50 H50A 104.6 . .
C51 C50 H50B 104.6 . .
N2 C50 H50B 104.6 . .
H50A C50 H50B 105.7 . .
C50 C51 C52 157(3) . .
C50 C51 H51A 97 . .
C52 C51 H51A 97 . .
C50 C51 H51B 97 . .
C52 C51 H51B 97 . .
H51A C51 H51B 103.5 . .
C51 C52 C53 106(2) . .
C51 C52 H52A 110.5 . .
C53 C52 H52A 110.5 . .
C51 C52 H52B 110.5 . .
C53 C52 H52B 110.5 . .
H52A C52 H52B 108.7 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C22B C21B C20B 112.6(17) . .
C22B C21B H21C 109.1 . .
C20B C21B H21C 109.1 . .
C22B C21B H21D 109.1 . .
C20B C21B H21D 109.1 . .
H21C C21B H21D 107.8 . .
C21B C20B N2 125.3(15) . .
C21B C20B H20C 106 . .
N2 C20B H20C 106 . .
C21B C20B H20D 106 . .
N2 C20B H20D 106 . .
H20C C20B H20D 106.3 . .
C22B C23B H23D 109.5 . .
C22B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C22B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C23B C22B C21B 114.3(18) . .
C23B C22B H22C 108.7 . .
C21B C22B H22C 108.7 . .
C23B C22B H22D 108.7 . .
C21B C22B H22D 108.7 . .
H22C C22B H22D 107.6 . .
N2 C30B C31B 106.3(13) . .
N2 C30B H30C 110.5 . .
C31B C30B H30C 110.5 . .
N2 C30B H30D 110.5 . .
C31B C30B H30D 110.5 . .
H30C C30B H30D 108.7 . .
C32B C31B C30B 108.9(14) . .
C32B C31B H31C 109.9 . .
C30B C31B H31C 109.9 . .
C32B C31B H31D 109.9 . .
C30B C31B H31D 109.9 . .
H31C C31B H31D 108.3 . .
C31B C32B C33B 107.6(17) . .
C31B C32B H32C 110.2 . .
C33B C32B H32C 110.2 . .
C31B C32B H32D 110.2 . .
C33B C32B H32D 110.2 . .
H32C C32B H32D 108.5 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C41B C40B N2 121.9(13) . .
C41B C40B H40C 106.9 . .
N2 C40B H40C 106.9 . .
C41B C40B H40D 106.9 . .
N2 C40B H40D 106.9 . .
H40C C40B H40D 106.7 . .
C42B C41B C40B 112.7(14) . .
C42B C41B H41C 109 . .
C40B C41B H41C 109 . .
C42B C41B H41D 109 . .
C40B C41B H41D 109 . .
H41C C41B H41D 107.8 . .
C41B C42B C43B 113.0(16) . .
C41B C42B H42C 109 . .
C43B C42B H42C 109 . .
C41B C42B H42D 109 . .
C43B C42B H42D 109 . .
H42C C42B H42D 107.8 . .
C42B C43B H43D 109.5 . .
C42B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
N2 C50B C51B 136.1(19) . .
N2 C50B H50C 103.1 . .
C51B C50B H50C 103.1 . .
N2 C50B H50D 103.1 . .
C51B C50B H50D 103.1 . .
H50C C50B H50D 105.1 . .
C52B C53B H53D 109.5 . .
C52B C53B H53E 109.5 . .
H53D C53B H53E 109.5 . .
C52B C53B H53F 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
C52B C51B C50B 149(2) . .
C52B C51B H51C 99.6 . .
C50B C51B H51C 99.6 . .
C52B C51B H51D 99.6 . .
C50B C51B H51D 99.6 . .
H51C C51B H51D 104.1 . .
C51B C52B C53B 114.1(19) . .
C51B C52B H52C 108.7 . .
C53B C52B H52C 108.7 . .
C51B C52B H52D 108.7 . .
C53B C52B H52D 108.7 . .
H52C C52B H52D 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.993(9) .
Pt1 C1 1.993(9) 10_545
Pt1 C2 2.000(9) .
Pt1 C2 2.000(9) 10_545
N1 C1 1.147(11) .
C2 C3 1.187(12) .
C3 C4 1.473(16) .
C4 C5 1.374(15) .
C4 C13 1.394(14) .
C5 C6 1.392(14) .
C5 H5 0.95 .
C6 C7 1.342(14) .
C6 H6 0.95 .
C7 C8 1.428(14) .
C7 H7 0.95 .
C8 C9 1.365(14) .
C8 C13 1.463(14) .
C9 C10 1.335(14) .
C9 H9 0.95 .
C10 C11 1.373(14) .
C10 H10 0.95 .
C11 C12 1.411(14) .
C11 H11 0.95 .
C12 C13 1.427(14) .
C12 H12 0.95 .
N2 C30B 1.415(16) .
N2 C20 1.418(15) .
N2 C40 1.449(15) .
N2 C50B 1.456(16) .
N2 C50 1.563(14) .
N2 C40B 1.630(14) .
N2 C20B 1.654(15) .
N2 C30 1.739(12) .
C20 C21 1.534(17) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.551(18) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 C23 1.545(16) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C30 C31 1.539(18) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.510(17) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C33 1.455(18) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C40 C41 1.542(16) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 C42 1.44(3) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.54(3) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C50 C51 1.222(17) .
C50 H50A 0.99 .
C50 H50B 0.99 .
C51 C52 1.460(18) .
C51 H51A 0.99 .
C51 H51B 0.99 .
C52 C53 1.498(17) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C53 H53A 0.98 .
C53 H53B 0.98 .
C53 H53C 0.98 .
C21B C22B 1.493(17) .
C21B C20B 1.525(18) .
C21B H21C 0.99 .
C21B H21D 0.99 .
C20B H20C 0.99 .
C20B H20D 0.99 .
C23B C22B 1.458(18) .
C23B H23D 0.98 .
C23B H23E 0.98 .
C23B H23F 0.98 .
C22B H22C 0.99 .
C22B H22D 0.99 .
C30B C31B 1.546(17) .
C30B H30C 0.99 .
C30B H30D 0.99 .
C31B C32B 1.501(17) .
C31B H31C 0.99 .
C31B H31D 0.99 .
C32B C33B 1.544(17) .
C32B H32C 0.99 .
C32B H32D 0.99 .
C33B H33D 0.98 .
C33B H33E 0.98 .
C33B H33F 0.98 .
C40B C41B 1.519(17) .
C40B H40C 0.99 .
C40B H40D 0.99 .
C41B C42B 1.493(17) .
C41B H41C 0.99 .
C41B H41D 0.99 .
C42B C43B 1.512(13) .
C42B H42C 0.99 .
C42B H42D 0.99 .
C43B H43D 0.98 .
C43B H43E 0.98 .
C43B H43F 0.98 .
C50B C51B 1.516(17) .
C50B H50C 0.99 .
C50B H50D 0.99 .
C53B C52B 1.507(18) .
C53B H53D 0.98 .
C53B H53E 0.98 .
C53B H53F 0.98 .
C51B C52B 1.509(17) .
C51B H51C 0.99 .
C51B H51D 0.99 .
C52B H52C 0.99 .
C52B H52D 0.99 .
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 0.000 0.000 -0.002 430 64 2CH3CH2OH.1H2O
2 0.333 0.667 0.686 429 63 2CH3CH2OH.1H2O
3 0.667 0.333 0.353 429 63 2CH3CH2OH.1H2O
