#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543996.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_1543996
loop_
_publ_author_name
'Martin Vavra'
'Ivan Potocnak'
'Michal Dusek'
_publ_section_title
;
 Low-dimensional compounds containing cyanido groups. XXIV. Crystal
 structure, spectroscopic and thermal properties of two Cu(II)
 tetracyanidoplatinate complexes with tetradentate N-donor ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              441
_journal_page_last               448
_journal_paper_doi               10.1016/j.ica.2013.09.016
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C28 H66 Cu3 N16 Pt, (C4 N4 Pt)2, (H2O)13'
_chemical_formula_sum            'C36 H92 Cu3 N24 O13 Pt3'
_chemical_formula_weight         1845.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3173(2)
_cell_length_b                   16.6679(2)
_cell_length_c                   20.9465(2)
_cell_measurement_reflns_used    66257
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.4998
_cell_measurement_theta_min      2.8450
_cell_volume                     6394.75(12)
_computing_cell_refinement
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_collection
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_reduction
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Cu)'
_diffrn_measurement_method
'Rotation method data acquisition using ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0022
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12536
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.588
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.2952
_exptl_crystal_size_mid          0.2263
_exptl_crystal_size_min          0.2173
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0022
_refine_ls_R_factor_gt           0.0017
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0034
_refine_ls_wR_factor_ref         0.0034
_reflns_number_gt                11809
_reflns_number_total             12536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-441-448-2.cif
_cod_data_source_block           cu-bapen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.016' was changed to
'10.1016/j.ica.2013.09.016'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_database_code               1543996
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.625546(0) 0.115675(0) 0.244760(0) 0.01398(0) Uani 1 1 d . . .
C1 C 0.683084(9) 0.050436(9) 0.307951(8) 0.01802(4) Uani 1 1 d . . .
N1 N 0.714067(8) 0.012416(9) 0.344958(7) 0.02376(3) Uani 1 1 d . . .
C2 C 0.557380(8) 0.151408(10) 0.312514(7) 0.01755(3) Uani 1 1 d . . .
N2 N 0.514089(8) 0.168848(9) 0.349094(7) 0.02614(4) Uani 1 1 d . . .
C3 C 0.566411(8) 0.177526(9) 0.181672(7) 0.01687(3) Uani 1 1 d . . .
N3 N 0.530641(8) 0.212044(9) 0.145325(7) 0.02354(3) Uani 1 1 d . . .
C4 C 0.686718(9) 0.077248(10) 0.173180(8) 0.01903(4) Uani 1 1 d . . .
N4 N 0.719530(8) 0.056143(10) 0.129913(7) 0.02828(4) Uani 1 1 d . . .
Pt2 Pt 0.750192(0) 0.258672(0) 0.250186(0) 0.00999(0) Uani 1 1 d . . .
C5 C 0.776031(8) 0.230894(9) 0.339979(7) 0.01442(3) Uani 1 1 d . . .
N5 N 0.790357(8) 0.214605(9) 0.391747(7) 0.02209(3) Uani 1 1 d . . .
C6 C 0.663155(8) 0.318293(9) 0.280049(7) 0.01419(3) Uani 1 1 d . . .
N6 N 0.612111(7) 0.352294(8) 0.296400(6) 0.01937(3) Uani 1 1 d . . .
C7 C 0.724621(8) 0.285624(9) 0.159979(7) 0.01453(3) Uani 1 1 d . . .
N7 N 0.710919(8) 0.300086(9) 0.107825(7) 0.02140(3) Uani 1 1 d . . .
C8 C 0.836633(8) 0.197849(9) 0.220381(7) 0.01339(3) Uani 1 1 d . . .
N8 N 0.886825(7) 0.162815(8) 0.203851(6) 0.01842(3) Uani 1 1 d . . .
Pt3 Pt 0.879285(0) 0.400728(0) 0.242384(0) 0.01500(0) Uani 1 1 d . . .
C9 C 0.935499(8) 0.342264(10) 0.309941(7) 0.01710(3) Uani 1 1 d . . .
N9 N 0.969551(8) 0.310038(9) 0.348643(7) 0.02424(4) Uani 1 1 d . . .
C10 C 0.816863(9) 0.448787(10) 0.308759(8) 0.02003(4) Uani 1 1 d . . .
N10 N 0.782890(9) 0.479290(10) 0.347476(8) 0.02950(4) Uani 1 1 d . . .
C11 C 0.824719(10) 0.462286(10) 0.175525(8) 0.02229(4) Uani 1 1 d . . .
N11 N 0.794975(10) 0.499340(10) 0.137155(8) 0.03455(4) Uani 1 1 d . . .
C12 C 0.948361(9) 0.361510(10) 0.176746(8) 0.01866(4) Uani 1 1 d . . .
N12 N 0.991785(9) 0.343871(10) 0.140338(7) 0.02697(4) Uani 1 1 d . . .
Cu1 Cu 0.511760(1) 0.425555(1) 0.287093(1) 0.01796(0) Uani 1 1 d . . .
N20 N 0.452756(8) 0.348022(9) 0.338625(7) 0.02480(4) Uani 1 1 d . . .
H20A H 0.4783 0.3020 0.3415 0.030 Uiso 1 1 calc R . .
H20B H 0.4496 0.3680 0.3784 0.030 Uiso 1 1 calc R . .
C21 C 0.377537(10) 0.327201(14) 0.316866(11) 0.03572(5) Uani 1 1 d . . .
H21A H 0.3478 0.3753 0.3158 0.043 Uiso 1 1 calc R . .
H21B H 0.3560 0.2901 0.3469 0.043 Uiso 1 1 calc R . .
C22 C 0.377899(11) 0.289834(13) 0.251804(11) 0.03752(5) Uani 1 1 d . . .
H22A H 0.3296 0.2686 0.2425 0.045 Uiso 1 1 calc R . .
H22B H 0.4117 0.2451 0.2523 0.045 Uiso 1 1 calc R . .
C23 C 0.398806(11) 0.346197(13) 0.199095(10) 0.03514(5) Uani 1 1 d . . .
H23A H 0.3913 0.3195 0.1584 0.042 Uiso 1 1 calc R . .
H23B H 0.3669 0.3926 0.2001 0.042 Uiso 1 1 calc R . .
N24 N 0.475596(9) 0.373550(9) 0.203754(7) 0.02611(4) Uani 1 1 d . . .
H24 H 0.5034 0.3288 0.1986 0.031 Uiso 1 1 calc R . .
C25 C 0.494351(12) 0.427455(13) 0.150487(9) 0.03487(5) Uani 1 1 d . . .
H25A H 0.4567 0.4679 0.1450 0.042 Uiso 1 1 calc R . .
H25B H 0.4976 0.3970 0.1112 0.042 Uiso 1 1 calc R . .
C26 C 0.566580(12) 0.466974(12) 0.165355(9) 0.03154(5) Uani 1 1 d . . .
H26A H 0.6053 0.4273 0.1658 0.038 Uiso 1 1 calc R . .
H26B H 0.5775 0.5068 0.1331 0.038 Uiso 1 1 calc R . .
N27 N 0.561381(9) 0.505355(9) 0.228441(7) 0.02379(3) Uani 1 1 d . . .
H27 H 0.5302 0.5475 0.2238 0.029 Uiso 1 1 calc R . .
C28 C 0.631944(10) 0.538955(12) 0.250584(9) 0.02837(4) Uani 1 1 d . . .
H28A H 0.6499 0.5760 0.2187 0.034 Uiso 1 1 calc R . .
H28B H 0.6672 0.4958 0.2550 0.034 Uiso 1 1 calc R . .
C29 C 0.625893(11) 0.582262(11) 0.313638(10) 0.02854(4) Uani 1 1 d . . .
H29A H 0.5903 0.6250 0.3089 0.034 Uiso 1 1 calc R . .
H29B H 0.6726 0.6069 0.3237 0.034 Uiso 1 1 calc R . .
C30 C 0.604031(10) 0.529972(11) 0.369250(9) 0.02489(4) Uani 1 1 d . . .
H30A H 0.6366 0.4842 0.3720 0.030 Uiso 1 1 calc R . .
H30B H 0.6089 0.5603 0.4086 0.030 Uiso 1 1 calc R . .
N31 N 0.527693(8) 0.501200(9) 0.362225(7) 0.02176(3) Uani 1 1 d . . .
H31A H 0.4980 0.5439 0.3574 0.026 Uiso 1 1 calc R . .
H31B H 0.5149 0.4758 0.3983 0.026 Uiso 1 1 calc R . .
Cu2 Cu 0.750459(1) 0.207461(1) 0.499426(1) 0.01550(0) Uani 1 1 d . . .
N40 N 0.738061(8) 0.088119(9) 0.484442(7) 0.02332(3) Uani 1 1 d . . .
H40A H 0.7403 0.0793 0.4421 0.028 Uiso 1 1 calc R . .
H40B H 0.7766 0.0630 0.5025 0.028 Uiso 1 1 calc R . .
C41 C 0.670670(11) 0.049285(11) 0.508190(9) 0.02754(4) Uani 1 1 d . . .
H41A H 0.6692 0.0542 0.5543 0.033 Uiso 1 1 calc R . .
H41B H 0.6717 -0.0074 0.4977 0.033 Uiso 1 1 calc R . .
C42 C 0.602751(10) 0.086694(12) 0.479389(9) 0.02891(5) Uani 1 1 d . . .
H42C H 0.5609 0.0553 0.4924 0.035 Uiso 1 1 calc R . .
H42D H 0.6057 0.0831 0.4333 0.035 Uiso 1 1 calc R . .
C43 C 0.589593(10) 0.173281(12) 0.497224(9) 0.02761(4) Uani 1 1 d . . .
H42A H 0.5417 0.1894 0.4817 0.033 Uiso 1 1 calc R . .
H42B H 0.5899 0.1782 0.5434 0.033 Uiso 1 1 calc R . .
N44 N 0.644708(8) 0.227365(9) 0.470873(7) 0.02089(3) Uani 1 1 d . . .
H44 H 0.6429 0.2220 0.4276 0.025 Uiso 1 1 calc R . .
C45 C 0.627630(10) 0.312710(12) 0.485840(10) 0.03010(5) Uani 1 1 d . . .
H45A H 0.6147 0.3178 0.5304 0.036 Uiso 1 1 calc R . .
H45B H 0.5865 0.3306 0.4600 0.036 Uiso 1 1 calc R . .
C46 C 0.693813(10) 0.363762(12) 0.472132(9) 0.02771(4) Uani 1 1 d . . .
H46A H 0.7037 0.3636 0.4267 0.033 Uiso 1 1 calc R . .
H46B H 0.6853 0.4187 0.4855 0.033 Uiso 1 1 calc R . .
N47 N 0.756087(7) 0.329841(9) 0.507713(7) 0.02011(3) Uani 1 1 d . . .
H47 H 0.7486 0.3413 0.5496 0.024 Uiso 1 1 calc R . .
C48 C 0.824595(11) 0.369961(11) 0.490178(9) 0.02544(4) Uani 1 1 d . . .
H48A H 0.8203 0.4270 0.4987 0.031 Uiso 1 1 calc R . .
H48B H 0.8323 0.3633 0.4448 0.031 Uiso 1 1 calc R . .
C49 C 0.890039(10) 0.337199(12) 0.526405(9) 0.02631(4) Uani 1 1 d . . .
H49A H 0.8804 0.3402 0.5718 0.032 Uiso 1 1 calc R . .
H49B H 0.9318 0.3711 0.5179 0.032 Uiso 1 1 calc R . .
C50 C 0.909410(10) 0.251497(12) 0.509824(9) 0.02571(4) Uani 1 1 d . . .
H50A H 0.9135 0.2465 0.4639 0.031 Uiso 1 1 calc R . .
H50B H 0.9565 0.2383 0.5288 0.031 Uiso 1 1 calc R . .
N51 N 0.854097(8) 0.194351(9) 0.532872(7) 0.02280(3) Uani 1 1 d . . .
H51A H 0.8531 0.1977 0.5757 0.027 Uiso 1 1 calc R . .
H51B H 0.8691 0.1445 0.5230 0.027 Uiso 1 1 calc R . .
Cu3 Cu 0.985171(1) 0.086157(1) 0.212822(1) 0.01891(0) Uani 1 1 d . . .
N60 N 0.971217(8) 0.010462(9) 0.137844(7) 0.02231(3) Uani 1 1 d . . .
H60A H 0.9854 0.0355 0.1020 0.027 Uiso 1 1 calc R . .
H60B H 1.0003 -0.0326 0.1436 0.027 Uiso 1 1 calc R . .
C61 C 0.894674(10) -0.017356(11) 0.129121(9) 0.02505(4) Uani 1 1 d . . .
H61A H 0.8906 -0.0478 0.0898 0.030 Uiso 1 1 calc R . .
H61B H 0.8627 0.0288 0.1254 0.030 Uiso 1 1 calc R . .
C62 C 0.870293(11) -0.069105(11) 0.184284(9) 0.02760(4) Uani 1 1 d . . .
H62A H 0.9052 -0.1124 0.1900 0.033 Uiso 1 1 calc R . .
H62B H 0.8236 -0.0930 0.1732 0.033 Uiso 1 1 calc R . .
C63 C 0.862760(10) -0.025153(12) 0.247153(9) 0.02697(4) Uani 1 1 d . . .
H63A H 0.8281 0.0184 0.2418 0.032 Uiso 1 1 calc R . .
H63B H 0.8435 -0.0618 0.2788 0.032 Uiso 1 1 calc R . .
N64 N 0.932943(9) 0.007833(9) 0.270878(7) 0.02430(3) Uani 1 1 d . . .
H64 H 0.9635 -0.0346 0.2768 0.029 Uiso 1 1 calc R . .
C65 C 0.925559(12) 0.047257(12) 0.333736(9) 0.03089(5) Uani 1 1 d . . .
H65A H 0.9137 0.0078 0.3660 0.037 Uiso 1 1 calc R . .
H65B H 0.8867 0.0868 0.3320 0.037 Uiso 1 1 calc R . .
C66 C 0.996802(13) 0.087094(14) 0.349931(9) 0.03642(5) Uani 1 1 d . . .
H66A H 0.9916 0.1194 0.3881 0.044 Uiso 1 1 calc R . .
H66B H 1.0338 0.0467 0.3582 0.044 Uiso 1 1 calc R . .
N67 N 1.019383(9) 0.138603(10) 0.296116(7) 0.02752(4) Uani 1 1 d . . .
H67 H 0.9929 0.1846 0.2997 0.033 Uiso 1 1 calc R . .
C68 C 1.096793(11) 0.163176(14) 0.301199(10) 0.03751(5) Uani 1 1 d . . .
H68A H 1.1273 0.1157 0.2993 0.045 Uiso 1 1 calc R . .
H68B H 1.1051 0.1884 0.3424 0.045 Uiso 1 1 calc R . .
C69 C 1.119377(11) 0.220239(14) 0.249651(11) 0.03773(6) Uani 1 1 d . . .
H69A H 1.0861 0.2655 0.2494 0.045 Uiso 1 1 calc R . .
H69B H 1.1677 0.2405 0.2600 0.045 Uiso 1 1 calc R . .
C70 C 1.120590(11) 0.184661(13) 0.184195(11) 0.03572(5) Uani 1 1 d . . .
H70A H 1.1418 0.2229 0.1549 0.043 Uiso 1 1 calc R . .
H70B H 1.1511 0.1371 0.1846 0.043 Uiso 1 1 calc R . .
N71 N 1.046521(8) 0.162954(10) 0.161530(8) 0.02663(4) Uani 1 1 d . . .
H71A H 1.0509 0.1420 0.1221 0.032 Uiso 1 1 calc R . .
H71B H 1.0210 0.2088 0.1573 0.032 Uiso 1 1 calc R . .
O1 O 1.263916(7) 0.130417(8) 0.436998(6) 0.02845(3) Uani 1 1 d . . .
H1A H 1.2455 0.0934 0.4153 0.034 Uiso 1 1 d R . .
H1B H 1.2539 0.1230 0.4752 0.034 Uiso 1 1 d R . .
O2 O 1.109670(13) -0.013659(12) 0.479917(10) 0.06794(6) Uani 1 1 d . . .
H2A H 1.0709 -0.0299 0.4984 0.082 Uiso 1 1 d R . .
H2B H 1.1028 -0.0143 0.4400 0.082 Uiso 1 1 d R . .
O3 O 0.914307(7) -0.139826(9) 0.467535(7) 0.03361(3) Uani 1 1 d . . .
H3A H 0.8730 -0.1421 0.4538 0.040 Uiso 1 1 d R . .
H3B H 0.9425 -0.1465 0.4388 0.040 Uiso 1 1 d R . .
O4 O 0.926176(7) -0.224180(8) 0.048897(6) 0.02725(3) Uani 1 1 d . . .
H4A H 0.8870 -0.2190 0.0653 0.033 Uiso 1 1 d R . .
H4B H 0.9575 -0.2218 0.0767 0.033 Uiso 1 1 d R . .
O5 O 0.788151(8) -0.219054(8) 0.098023(7) 0.03575(4) Uani 1 1 d . . .
H5A H 0.7743 -0.2631 0.0857 0.043 Uiso 1 1 d R . .
H5B H 0.7681 -0.1839 0.0777 0.043 Uiso 1 1 d R . .
O6 O 1.217946(7) 0.090271(8) 0.055967(6) 0.02677(3) Uani 1 1 d . . .
H6A H 1.2213 0.0578 0.0860 0.032 Uiso 1 1 d R . .
H6B H 1.2396 0.1313 0.0652 0.032 Uiso 1 1 d R . .
O7 O 0.716866(8) 0.728769(9) 0.404117(8) 0.03623(4) Uani 1 1 d . . .
H7A H 0.6754 0.7246 0.4180 0.043 Uiso 1 1 d R . .
H7B H 0.7329 0.7737 0.4137 0.043 Uiso 1 1 d R . .
O8 O 0.576035(7) 0.721856(9) 0.455376(7) 0.03056(3) Uani 1 1 d . . .
H8A H 0.5424 0.7251 0.4303 0.037 Uiso 1 1 d R . .
H8B H 0.5792 0.7630 0.4758 0.037 Uiso 1 1 d R . .
O9 O 0.587625(8) 0.656176(11) 0.044680(7) 0.04585(4) Uani 1 1 d . . .
H9A H 0.5638 0.6627 0.0772 0.055 Uiso 1 1 d R . .
H9B H 0.6294 0.6461 0.0538 0.055 Uiso 1 1 d R . .
O10 O 0.288409(7) 0.417351(8) 0.444532(6) 0.03052(3) Uani 1 1 d . . .
H10A H 0.2826 0.4568 0.4221 0.037 Uiso 1 1 d R . .
H10B H 0.2655 0.4232 0.4771 0.037 Uiso 1 1 d R . .
O11 O 0.230967(8) 0.383527(8) 0.068642(7) 0.03178(3) Uani 1 1 d . . .
H11A H 0.2494 0.4250 0.0816 0.038 Uiso 1 1 d R . .
H11B H 0.2112 0.3553 0.1029 0.038 Uiso 1 1 d R . .
O12 O 0.438407(8) 0.414247(10) 0.467514(7) 0.03728(4) Uani 1 1 d . . .
H12A H 0.3960 0.4298 0.4625 0.045 Uiso 1 1 d R . .
H12B H 0.4385 0.3776 0.4934 0.045 Uiso 1 1 d R . .
O13 O 1.068589(7) 0.091977(9) 0.034343(7) 0.03244(3) Uani 1 1 d . . .
H13A H 1.1114 0.0785 0.0374 0.039 Uiso 1 1 d R . .
H13B H 1.0641 0.1274 0.0074 0.039 Uiso 1 1 d R . .
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'
Cu Cu 0.3201 1.2651 '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'
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
C3 Pt1 C4 88.469(6) . .
C3 Pt1 C2 88.701(6) . .
C4 Pt1 C2 175.485(6) . .
C3 Pt1 C1 178.230(6) . .
C4 Pt1 C1 91.525(7) . .
C2 Pt1 C1 91.195(6) . .
C3 Pt1 Pt2 91.127(4) . .
C4 Pt1 Pt2 82.118(5) . .
C2 Pt1 Pt2 101.456(5) . .
C1 Pt1 Pt2 90.625(5) . .
N1 C1 Pt1 177.923(15) . .
N2 C2 Pt1 174.827(15) . .
N3 C3 Pt1 178.231(15) . .
N4 C4 Pt1 176.828(15) . .
C6 Pt2 C8 179.342(6) . .
C6 Pt2 C5 90.091(6) . .
C8 Pt2 C5 89.814(6) . .
C6 Pt2 C7 90.302(6) . .
C8 Pt2 C7 89.790(6) . .
C5 Pt2 C7 179.523(6) . .
C6 Pt2 Pt1 79.321(4) . .
C8 Pt2 Pt1 100.030(4) . .
C5 Pt2 Pt1 91.217(4) . .
C7 Pt2 Pt1 88.590(5) . .
C6 Pt2 Pt3 103.374(4) . .
C8 Pt2 Pt3 77.281(4) . .
C5 Pt2 Pt3 92.890(4) . .
C7 Pt2 Pt3 87.281(4) . .
Pt1 Pt2 Pt3 175.1 . .
N5 C5 Pt2 179.433(15) . .
C5 N5 Cu2 147.024(13) . .
N6 C6 Pt2 178.782(14) . .
C6 N6 Cu1 157.469(13) . .
N7 C7 Pt2 178.706(15) . .
C7 N7 Cu2 146.014(13) . 4_565
N8 C8 Pt2 179.245(14) . .
C8 N8 Cu3 157.347(12) . .
C10 Pt3 C12 174.471(7) . .
C10 Pt3 C9 89.831(7) . .
C12 Pt3 C9 90.146(6) . .
C10 Pt3 C11 89.780(7) . .
C12 Pt3 C11 90.075(7) . .
C9 Pt3 C11 178.236(7) . .
C10 Pt3 Pt2 80.674(5) . .
C12 Pt3 Pt2 104.853(5) . .
C9 Pt3 Pt2 88.789(5) . .
C11 Pt3 Pt2 92.846(5) . .
N9 C9 Pt3 178.041(15) . .
N10 C10 Pt3 177.001(16) . .
N11 C11 Pt3 177.965(17) . .
N12 C12 Pt3 174.509(15) . .
N20 Cu1 N27 173.529(6) . .
N20 Cu1 N31 93.224(6) . .
N27 Cu1 N31 90.052(6) . .
N20 Cu1 N24 90.862(6) . .
N27 Cu1 N24 84.514(6) . .
N31 Cu1 N24 164.078(6) . .
N20 Cu1 N6 92.827(6) . .
N27 Cu1 N6 92.144(6) . .
N31 Cu1 N6 99.343(6) . .
N24 Cu1 N6 95.813(6) . .
C21 N20 Cu1 119.217(13) . .
C21 N20 H20A 107.5 . .
Cu1 N20 H20A 107.5 . .
C21 N20 H20B 107.5 . .
Cu1 N20 H20B 107.5 . .
H20A N20 H20B 107.0 . .
N20 C21 C22 111.203(16) . .
N20 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N20 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C21 C22 C23 114.346(18) . .
C21 C22 H22A 108.7 . .
C23 C22 H22A 108.7 . .
C21 C22 H22B 108.7 . .
C23 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
N24 C23 C22 113.215(16) . .
N24 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
N24 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C25 N24 C23 111.527(16) . .
C25 N24 Cu1 108.073(12) . .
C23 N24 Cu1 118.883(12) . .
C25 N24 H24 105.8 . .
C23 N24 H24 105.8 . .
Cu1 N24 H24 105.8 . .
N24 C25 C26 108.746(15) . .
N24 C25 H25A 109.9 . .
C26 C25 H25A 109.9 . .
N24 C25 H25B 109.9 . .
C26 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
N27 C26 C25 108.025(15) . .
N27 C26 H26A 110.1 . .
C25 C26 H26A 110.1 . .
N27 C26 H26B 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
C26 N27 C28 112.374(15) . .
C26 N27 Cu1 106.996(12) . .
C28 N27 Cu1 116.992(11) . .
C26 N27 H27 106.6 . .
C28 N27 H27 106.6 . .
Cu1 N27 H27 106.6 . .
N27 C28 C29 112.489(15) . .
N27 C28 H28A 109.1 . .
C29 C28 H28A 109.1 . .
N27 C28 H28B 109.1 . .
C29 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
C28 C29 C30 114.891(15) . .
C28 C29 H29A 108.5 . .
C30 C29 H29A 108.5 . .
C28 C29 H29B 108.5 . .
C30 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N31 C30 C29 111.566(15) . .
N31 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N31 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C30 N31 Cu1 113.786(11) . .
C30 N31 H31A 108.8 . .
Cu1 N31 H31A 108.8 . .
C30 N31 H31B 108.8 . .
Cu1 N31 H31B 108.8 . .
H31A N31 H31B 107.7 . .
N40 Cu2 N51 92.894(6) . .
N40 Cu2 N44 90.568(6) . .
N51 Cu2 N44 175.596(6) . .
N40 Cu2 N47 174.616(6) . .
N51 Cu2 N47 91.836(6) . .
N44 Cu2 N47 84.834(6) . .
N40 Cu2 N5 86.415(6) . .
N51 Cu2 N5 92.068(6) . .
N44 Cu2 N5 90.865(5) . .
N47 Cu2 N5 90.846(5) . .
N40 Cu2 N7 93.480(6) . 4_566
N51 Cu2 N7 87.659(5) . 4_566
N44 Cu2 N7 89.415(5) . 4_566
N47 Cu2 N7 89.281(5) . 4_566
N5 Cu2 N7 179.702(5) . 4_566
C41 N40 Cu2 117.916(11) . .
C41 N40 H40A 107.8 . .
Cu2 N40 H40A 107.8 . .
C41 N40 H40B 107.8 . .
Cu2 N40 H40B 107.8 . .
H40A N40 H40B 107.2 . .
N40 C41 C42 111.729(15) . .
N40 C41 H41A 109.3 . .
C42 C41 H41A 109.3 . .
N40 C41 H41B 109.3 . .
C42 C41 H41B 109.3 . .
H41A C41 H41B 107.9 . .
C41 C42 C43 115.372(16) . .
C41 C42 H42C 108.4 . .
C43 C42 H42C 108.4 . .
C41 C42 H42D 108.4 . .
C43 C42 H42D 108.4 . .
H42C C42 H42D 107.5 . .
N44 C43 C42 112.437(15) . .
N44 C43 H42A 109.1 . .
C42 C43 H42A 109.1 . .
N44 C43 H42B 109.1 . .
C42 C43 H42B 109.1 . .
H42A C43 H42B 107.8 . .
C43 N44 C45 111.125(14) . .
C43 N44 Cu2 116.337(11) . .
C45 N44 Cu2 107.058(11) . .
C43 N44 H44 107.3 . .
C45 N44 H44 107.3 . .
Cu2 N44 H44 107.3 . .
N44 C45 C46 109.057(15) . .
N44 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
N44 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
N47 C46 C45 107.867(15) . .
N47 C46 H46A 110.1 . .
C45 C46 H46A 110.1 . .
N47 C46 H46B 110.1 . .
C45 C46 H46B 110.1 . .
H46A C46 H46B 108.4 . .
C46 N47 C48 110.963(14) . .
C46 N47 Cu2 107.590(11) . .
C48 N47 Cu2 118.233(11) . .
C46 N47 H47 106.5 . .
C48 N47 H47 106.5 . .
Cu2 N47 H47 106.5 . .
N47 C48 C49 112.550(15) . .
N47 C48 H48A 109.1 . .
C49 C48 H48A 109.1 . .
N47 C48 H48B 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
C48 C49 C50 114.336(16) . .
C48 C49 H49A 108.7 . .
C50 C49 H49A 108.7 . .
C48 C49 H49B 108.7 . .
C50 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
N51 C50 C49 111.740(15) . .
N51 C50 H50A 109.3 . .
C49 C50 H50A 109.3 . .
N51 C50 H50B 109.3 . .
C49 C50 H50B 109.3 . .
H50A C50 H50B 107.9 . .
C50 N51 Cu2 117.449(11) . .
C50 N51 H51A 107.9 . .
Cu2 N51 H51A 107.9 . .
C50 N51 H51B 107.9 . .
Cu2 N51 H51B 107.9 . .
H51A N51 H51B 107.2 . .
N71 Cu3 N60 92.758(6) . .
N71 Cu3 N64 173.803(6) . .
N60 Cu3 N64 90.449(6) . .
N71 Cu3 N67 90.923(7) . .
N60 Cu3 N67 164.117(6) . .
N64 Cu3 N67 84.585(6) . .
N71 Cu3 N8 92.655(6) . .
N60 Cu3 N8 101.434(6) . .
N64 Cu3 N8 91.903(6) . .
N67 Cu3 N8 93.817(6) . .
C61 N60 Cu3 113.540(11) . .
C61 N60 H60A 108.9 . .
Cu3 N60 H60A 108.9 . .
C61 N60 H60B 108.9 . .
Cu3 N60 H60B 108.9 . .
H60A N60 H60B 107.7 . .
N60 C61 C62 111.743(15) . .
N60 C61 H61A 109.3 . .
C62 C61 H61A 109.3 . .
N60 C61 H61B 109.3 . .
C62 C61 H61B 109.3 . .
H61A C61 H61B 107.9 . .
C61 C62 C63 114.762(15) . .
C61 C62 H62A 108.6 . .
C63 C62 H62A 108.6 . .
C61 C62 H62B 108.6 . .
C63 C62 H62B 108.6 . .
H62A C62 H62B 107.6 . .
N64 C63 C62 112.597(15) . .
N64 C63 H63A 109.1 . .
C62 C63 H63A 109.1 . .
N64 C63 H63B 109.1 . .
C62 C63 H63B 109.1 . .
H63A C63 H63B 107.8 . .
C65 N64 C63 112.089(15) . .
C65 N64 Cu3 107.221(12) . .
C63 N64 Cu3 116.840(11) . .
C65 N64 H64 106.7 . .
C63 N64 H64 106.7 . .
Cu3 N64 H64 106.7 . .
N64 C65 C66 108.036(16) . .
N64 C65 H65A 110.1 . .
C66 C65 H65A 110.1 . .
N64 C65 H65B 110.1 . .
C66 C65 H65B 110.1 . .
H65A C65 H65B 108.4 . .
N67 C66 C65 109.567(16) . .
N67 C66 H66A 109.8 . .
C65 C66 H66A 109.8 . .
N67 C66 H66B 109.8 . .
C65 C66 H66B 109.8 . .
H66A C66 H66B 108.2 . .
C68 N67 C66 112.476(16) . .
C68 N67 Cu3 117.658(12) . .
C66 N67 Cu3 108.455(12) . .
C68 N67 H67 105.8 . .
C66 N67 H67 105.8 . .
Cu3 N67 H67 105.8 . .
N67 C68 C69 113.329(17) . .
N67 C68 H68A 108.9 . .
C69 C68 H68A 108.9 . .
N67 C68 H68B 108.9 . .
C69 C68 H68B 108.9 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 114.575(19) . .
C70 C69 H69A 108.6 . .
C68 C69 H69A 108.6 . .
C70 C69 H69B 108.6 . .
C68 C69 H69B 108.6 . .
H69A C69 H69B 107.6 . .
N71 C70 C69 111.627(16) . .
N71 C70 H70A 109.3 . .
C69 C70 H70A 109.3 . .
N71 C70 H70B 109.3 . .
C69 C70 H70B 109.3 . .
H70A C70 H70B 108.0 . .
C70 N71 Cu3 119.913(13) . .
C70 N71 H71A 107.3 . .
Cu3 N71 H71A 107.3 . .
C70 N71 H71B 107.3 . .
Cu3 N71 H71B 107.3 . .
H71A N71 H71B 106.9 . .
H1A O1 H1B 108.8 . .
H2A O2 H2B 109.3 . .
H3A O3 H3B 109.6 . .
H4A O4 H4B 108.2 . .
H5A O5 H5B 110.2 . .
H6A O6 H6B 109.6 . .
H7A O7 H7B 108.5 . .
H8A O8 H8B 109.8 . .
H9A O9 H9B 110.2 . .
H10A O10 H10B 108.9 . .
H11A O11 H11B 109.6 . .
H12A O12 H12B 108.3 . .
H13A O13 H13B 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C3 1.98710(16) .
Pt1 C4 1.98834(16) .
Pt1 C2 1.99245(16) .
Pt1 C1 2.00307(16) .
Pt1 Pt2 3.3016 .
Pt1 Cu1 4.0955 2_645
C1 N1 1.1464(2) .
C2 N2 1.1466(2) .
C3 N3 1.1525(2) .
C4 N4 1.1486(2) .
Pt2 C6 1.98597(16) .
Pt2 C8 1.98696(15) .
Pt2 C5 1.98871(16) .
Pt2 C7 1.99263(15) .
Pt2 Pt3 3.3517 .
C5 N5 1.1453(2) .
N5 Cu2 2.38212(14) .
C6 N6 1.1490(2) .
N6 Cu1 2.21347(14) .
C7 N7 1.1437(2) .
N7 Cu2 2.39475(14) 4_565
C8 N8 1.1461(2) .
N8 Cu3 2.21474(14) .
Pt3 C10 1.97978(17) .
Pt3 C12 1.98990(17) .
Pt3 C9 1.99447(16) .
Pt3 C11 1.99499(18) .
Pt3 Cu3 4.0672 2_755
C9 N9 1.1501(2) .
C10 N10 1.1469(2) .
C11 N11 1.1463(2) .
C12 N12 1.1468(2) .
Cu1 N20 2.00770(15) .
Cu1 N27 2.03250(15) .
Cu1 N31 2.03487(15) .
Cu1 N24 2.05188(15) .
N20 C21 1.4872(2) .
N20 H20A 0.9000 .
N20 H20B 0.9000 .
C21 C22 1.4985(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.5027(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N24 1.4808(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
N24 C25 1.4762(3) .
N24 H24 0.9100 .
C25 C26 1.5072(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N27 1.4722(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
N27 C28 1.4783(2) .
N27 H27 0.9100 .
C28 C29 1.5104(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.5126(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N31 1.4839(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
N31 H31A 0.9000 .
N31 H31B 0.9000 .
Cu2 N40 2.02613(16) .
Cu2 N51 2.02755(15) .
Cu2 N44 2.04759(14) .
Cu2 N47 2.04968(16) .
Cu2 N7 2.39475(14) 4_566
N40 C41 1.4848(2) .
N40 H40A 0.9000 .
N40 H40B 0.9000 .
C41 C42 1.5109(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.5108(3) .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
C43 N44 1.4662(2) .
C43 H42A 0.9700 .
C43 H42B 0.9700 .
N44 C45 1.4907(2) .
N44 H44 0.9100 .
C45 C46 1.5114(3) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N47 1.4684(2) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
N47 C48 1.4723(2) .
N47 H47 0.9100 .
C48 C49 1.5131(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.5133(3) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N51 1.4760(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
N51 H51A 0.9000 .
N51 H51B 0.9000 .
Cu3 N71 2.02094(16) .
Cu3 N60 2.02836(15) .
Cu3 N64 2.03123(15) .
Cu3 N67 2.04329(16) .
N60 C61 1.4860(2) .
N60 H60A 0.9000 .
N60 H60B 0.9000 .
C61 C62 1.5135(3) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.5147(3) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 N64 1.4788(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
N64 C65 1.4791(2) .
N64 H64 0.9100 .
C65 C66 1.4995(3) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 N67 1.4798(3) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
N67 C68 1.4786(3) .
N67 H67 0.9100 .
C68 C69 1.5007(3) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.4942(3) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 N71 1.4771(2) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
N71 H71A 0.9000 .
N71 H71B 0.9000 .
O1 H1A 0.8354 .
O1 H1B 0.8318 .
O2 H2A 0.8571 .
O2 H2B 0.8442 .
O3 H3A 0.8080 .
O3 H3B 0.8053 .
O4 H4A 0.8042 .
O4 H4B 0.8127 .
O5 H5A 0.8177 .
O5 H5B 0.8096 .
O6 H6A 0.8323 .
O6 H6B 0.8135 .
O7 H7A 0.8198 .
O7 H7B 0.8284 .
O8 H8A 0.8066 .
O8 H8B 0.8099 .
O9 H9A 0.8205 .
O9 H9B 0.8045 .
O10 H10A 0.8142 .
O10 H10B 0.8113 .
O11 H11A 0.8143 .
O11 H11B 0.9349 .
O12 H12A 0.8243 .
O12 H12B 0.8179 .
O13 H13A 0.8174 .
O13 H13B 0.8198 .
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
N67 H67 N9 0.91 2.37 3.1989(2) 151.3 .
N24 H24 N3 0.91 2.30 3.1290(2) 151.1 .
N51 H51B O2 0.90 2.22 3.0963(3) 165.7 3_756
N31 H31B O12 0.90 2.27 3.1184(2) 156.4 .
N20 H20A N2 0.90 2.32 3.1974(2) 165.1 .
N20 H20B O12 0.90 2.03 2.9314(2) 177.8 .
N71 H71A O13 0.90 2.05 2.9472(2) 175.7 .
N71 H71B N12 0.90 2.34 3.2070(2) 161.7 .
N40 H40A N1 0.90 2.36 3.2080(2) 156.0 .
N40 H40B O2 0.90 2.27 3.1349(3) 162.1 3_756
N47 H47 N4 0.91 2.46 3.2638(2) 147.3 4_566
N27 H27 N2 0.91 2.65 3.4528(2) 146.9 2_655
N60 H60A O13 0.90 2.30 3.1335(2) 154.9 .
N60 H60B N9 0.90 2.69 3.5228(2) 155.1 2_745
O8 H8B O9 0.81 1.98 2.7691(2) 165.1 4_576
O6 H6B O7 0.81 1.92 2.7259(2) 173.1 2_745
O1 H1B O11 0.83 2.01 2.8392(2) 174.5 4_666
O6 H6A N10 0.83 1.91 2.7411(2) 173.0 2_745
O4 H4B N9 0.81 2.11 2.9125(2) 167.6 2_745
O1 H1A N11 0.84 2.05 2.8827(2) 177.1 2_745
O4 H4A O5 0.80 1.94 2.74220(19) 172.2 .
O8 H8A N3 0.81 2.07 2.8630(2) 166.4 2_655
O13 H13B O4 0.82 2.01 2.8123(2) 166.9 3_755
O10 H10A N4 0.81 1.98 2.7927(2) 173.3 2_655
O13 H13A O6 0.82 2.00 2.76792(19) 157.4 .
O11 H11A N1 0.81 2.22 2.9768(2) 155.4 2_655
O10 H10B O6 0.81 1.89 2.68359(19) 165.8 4_466
O3 H3A O11 0.81 2.00 2.7855(2) 163.5 2_645
O5 H5A O1 0.82 1.96 2.7796(2) 174.9 2_745
O3 H3B N12 0.81 2.07 2.8688(2) 174.2 2_745
O12 H12B O8 0.82 1.99 2.7991(2) 168.4 3_666
O7 H7A O8 0.82 1.99 2.8082(2) 175.8 .
O7 H7B O11 0.83 1.98 2.8071(2) 176.4 2_655
O9 H9A N2 0.82 2.12 2.9265(2) 169.0 2_655
O12 H12A O10 0.82 2.01 2.7843(2) 155.6 .
O5 H5B O10 0.81 2.03 2.8108(2) 161.5 2_645
O9 H9B O1 0.80 1.98 2.7752(2) 170.6 2_755
O2 H2B N11 0.84 2.50 3.0352(3) 122.4 2_745
