#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005452.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_7005452
loop_
_publ_author_name
'Kuil, Mark'
'Goudriaan, P. Elsbeth'
'Kleij, Arjan W.'
'Tooke, Duncan M.'
'Spek, Anthony L.'
'van Leeuwen, Piet W. N. M.'
'Reek, Joost N. H.'
_publ_section_title
;
 Rigid bis-zinc(II) salphen building blocks for the formation of
 template-assisted bidentate ligands and their application in
 catalysis.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2311
_journal_page_last               2320
_journal_paper_doi               10.1039/b702375h
_journal_year                    2007
_chemical_formula_moiety         'C100 H114 Cl2 N6 O4 P2 Pt Zn2'
_chemical_formula_sum            'C100 H114 Cl2 N6 O4 P2 Pt Zn2'
_chemical_formula_weight         1922.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.297(7)
_cell_angle_beta                 96.581(11)
_cell_angle_gamma                92.182(9)
_cell_formula_units_Z            2
_cell_length_a                   17.390(2)
_cell_length_b                   18.1344(15)
_cell_length_c                   19.6577(19)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.996
_cell_measurement_theta_min      3.078
_cell_volume                     5541.6(10)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            121700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         21810
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                17290
_reflns_number_total             21810
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b702375h.txt
_cod_data_source_block           s3240a
_cod_database_code               7005452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.381428(7) 0.383032(7) 0.386088(7) 0.02320(4) Uani 1 1 d . . .
Zn1 Zn 0.043112(19) 0.28533(2) 0.312477(19) 0.02381(8) Uani 1 1 d . . .
Zn2 Zn 0.30367(2) 0.57670(2) 0.18734(2) 0.02905(9) Uani 1 1 d . . .
Cl1 Cl 0.31743(5) 0.40806(5) 0.49178(4) 0.03223(18) Uani 1 1 d . . .
Cl2 Cl 0.37777(5) 0.52145(5) 0.41522(5) 0.03399(19) Uani 1 1 d . . .
P1 P 0.37523(5) 0.25211(5) 0.36961(5) 0.02550(18) Uani 1 1 d . . .
P2 P 0.44727(4) 0.36407(5) 0.28941(5) 0.02472(18) Uani 1 1 d . . .
O1 O -0.03214(12) 0.18914(12) 0.25044(11) 0.0287(5) Uani 1 1 d . . .
O2 O -0.00161(12) 0.31524(12) 0.40593(11) 0.0300(5) Uani 1 1 d . . .
O3 O 0.30935(14) 0.56349(14) 0.08467(13) 0.0389(6) Uani 1 1 d . . .
O4 O 0.32135(14) 0.69593(13) 0.23324(13) 0.0393(6) Uani 1 1 d . . .
N1 N 0.05991(14) 0.29964(14) 0.21657(13) 0.0245(6) Uani 1 1 d . . .
N2 N 0.10250(14) 0.40309(14) 0.36033(13) 0.0240(6) Uani 1 1 d . . .
N3 N 0.23194(14) 0.46654(15) 0.14044(14) 0.0280(6) Uani 1 1 d . . .
N4 N 0.25128(14) 0.58452(15) 0.28049(14) 0.0258(6) Uani 1 1 d . . .
N5 N 0.13813(14) 0.21991(14) 0.32654(13) 0.0251(6) Uani 1 1 d . . .
N6 N 0.41041(15) 0.54462(15) 0.22582(14) 0.0295(6) Uani 1 1 d . . .
C1 C -0.05850(17) 0.15680(18) 0.17913(17) 0.0241(7) Uani 1 1 d . . .
C2 C -0.11547(17) 0.08638(18) 0.14720(17) 0.0269(7) Uani 1 1 d . . .
C3 C -0.13787(18) 0.04845(19) 0.06936(18) 0.0322(8) Uani 1 1 d . . .
H3 H -0.1733 0.0004 0.0489 0.039 Uiso 1 1 calc R . .
C4 C -0.11164(19) 0.0762(2) 0.01812(18) 0.0330(8) Uani 1 1 d . A .
C5 C -0.06234(19) 0.1462(2) 0.04933(18) 0.0350(8) Uani 1 1 d . . .
H5 H -0.0462 0.1686 0.0170 0.042 Uiso 1 1 calc R . .
C6 C -0.03417(17) 0.18695(18) 0.12824(17) 0.0278(7) Uani 1 1 d . . .
C7 C 0.02034(17) 0.25669(18) 0.14998(17) 0.0272(7) Uani 1 1 d . . .
H7 H 0.0285 0.2734 0.1115 0.033 Uiso 1 1 calc R . .
C8 C 0.11230(17) 0.36812(17) 0.23041(17) 0.0236(7) Uani 1 1 d . . .
C9 C 0.14354(17) 0.38112(18) 0.17474(17) 0.0259(7) Uani 1 1 d . . .
H9 H 0.1305 0.3420 0.1232 0.031 Uiso 1 1 calc R . .
C10 C 0.19388(17) 0.45054(18) 0.19258(17) 0.0266(7) Uani 1 1 d . . .
C11 C 0.20832(17) 0.51112(18) 0.26914(17) 0.0268(7) Uani 1 1 d . . .
C12 C 0.17976(17) 0.49584(18) 0.32514(17) 0.0264(7) Uani 1 1 d . . .
H12 H 0.1922 0.5351 0.3767 0.032 Uiso 1 1 calc R . .
C13 C 0.13336(17) 0.42441(17) 0.30776(17) 0.0241(7) Uani 1 1 d . . .
C14 C 0.12071(18) 0.44451(18) 0.43341(18) 0.0300(8) Uani 1 1 d . . .
H14 H 0.1577 0.4910 0.4508 0.036 Uiso 1 1 calc R . .
C15 C 0.09085(18) 0.42733(18) 0.49029(17) 0.0282(7) Uani 1 1 d . . .
C16 C 0.12413(19) 0.4783(2) 0.56684(18) 0.0377(8) Uani 1 1 d . . .
H16 H 0.1639 0.5203 0.5762 0.045 Uiso 1 1 calc R . .
C17 C 0.1016(2) 0.4696(2) 0.62679(18) 0.0401(9) Uani 1 1 d . B .
C18 C 0.04123(18) 0.4076(2) 0.60985(18) 0.0347(8) Uani 1 1 d . . .
H18 H 0.0239 0.4012 0.6513 0.042 Uiso 1 1 calc R . .
C19 C 0.00564(18) 0.35592(19) 0.53789(18) 0.0300(7) Uani 1 1 d . . .
C20 C 0.03070(18) 0.36414(19) 0.47437(17) 0.0283(7) Uani 1 1 d . . .
C21 C 0.30914(19) 0.4953(2) 0.02365(19) 0.0343(8) Uani 1 1 d . . .
C22 C 0.27304(19) 0.4192(2) 0.01518(18) 0.0330(8) Uani 1 1 d . . .
C23 C 0.2711(2) 0.3479(2) -0.05323(19) 0.0396(9) Uani 1 1 d . . .
H23 H 0.2464 0.2981 -0.0577 0.047 Uiso 1 1 calc R . .
C24 C 0.3034(2) 0.3477(2) -0.11367(19) 0.0425(9) Uani 1 1 d . C .
C25 C 0.3393(2) 0.4240(2) -0.1034(2) 0.0472(10) Uani 1 1 d . . .
H25 H 0.3624 0.4254 -0.1445 0.057 Uiso 1 1 calc R . .
C26 C 0.3432(2) 0.4957(2) -0.03887(19) 0.0394(9) Uani 1 1 d . . .
C27 C 0.23546(19) 0.4100(2) 0.07223(18) 0.0331(8) Uani 1 1 d . . .
H27 H 0.2104 0.3573 0.0592 0.040 Uiso 1 1 calc R . .
C28 C 0.26276(17) 0.64857(18) 0.34554(18) 0.0282(7) Uani 1 1 d . . .
H28 H 0.2478 0.6422 0.3879 0.034 Uiso 1 1 calc R . .
C29 C 0.29586(17) 0.72809(18) 0.35947(18) 0.0272(7) Uani 1 1 d . . .
C30 C 0.32010(18) 0.74902(19) 0.3031(2) 0.0320(8) Uani 1 1 d . . .
C31 C 0.34296(18) 0.83361(19) 0.3240(2) 0.0354(8) Uani 1 1 d . . .
C32 C 0.34371(19) 0.8891(2) 0.3984(2) 0.0406(9) Uani 1 1 d . . .
H32 H 0.3597 0.9449 0.4119 0.049 Uiso 1 1 calc R . .
C33 C 0.32258(19) 0.86949(19) 0.4561(2) 0.0379(8) Uani 1 1 d . . .
C34 C 0.29887(17) 0.78908(19) 0.43450(19) 0.0323(8) Uani 1 1 d . . .
H34 H 0.2837 0.7735 0.4718 0.039 Uiso 1 1 calc R . .
C35 C -0.13845(18) 0.02848(19) -0.06754(19) 0.0414(9) Uani 1 1 d DU . .
C36A C -0.2282(2) 0.0188(3) -0.0838(3) 0.0551(15) Uani 0.781(4) 1 d PDU A 1
H36A H -0.2490 -0.0122 -0.0584 0.083 Uiso 0.781(4) 1 calc PR A 1
H36B H -0.2451 -0.0107 -0.1387 0.083 Uiso 0.781(4) 1 calc PR A 1
H36C H -0.2475 0.0731 -0.0645 0.083 Uiso 0.781(4) 1 calc PR A 1
C37A C -0.1086(3) 0.0726(3) -0.1118(2) 0.0558(15) Uani 0.781(4) 1 d PDU A 1
H37A H -0.1304 0.1255 -0.0966 0.084 Uiso 0.781(4) 1 calc PR A 1
H37B H -0.1244 0.0390 -0.1664 0.084 Uiso 0.781(4) 1 calc PR A 1
H37C H -0.0517 0.0818 -0.1008 0.084 Uiso 0.781(4) 1 calc PR A 1
C38A C -0.1082(3) -0.0558(3) -0.0940(3) 0.0534(14) Uani 0.781(4) 1 d PDU A 1
H38A H -0.0514 -0.0498 -0.0898 0.080 Uiso 0.781(4) 1 calc PR A 1
H38B H -0.1305 -0.0900 -0.1471 0.080 Uiso 0.781(4) 1 calc PR A 1
H38C H -0.1233 -0.0816 -0.0621 0.080 Uiso 0.781(4) 1 calc PR A 1
C36B C -0.1954(10) 0.0744(10) -0.0967(10) 0.061(4) Uani 0.219(4) 1 d PDU A 2
H36D H -0.2485 0.0493 -0.1045 0.092 Uiso 0.219(4) 1 calc PR A 2
H36E H -0.1825 0.0714 -0.1450 0.092 Uiso 0.219(4) 1 calc PR A 2
H36F H -0.1916 0.1319 -0.0594 0.092 Uiso 0.219(4) 1 calc PR A 2
C37B C -0.0633(6) 0.0203(11) -0.1036(8) 0.051(3) Uani 0.219(4) 1 d PDU A 2
H37D H -0.0408 0.0747 -0.0943 0.077 Uiso 0.219(4) 1 calc PR A 2
H37E H -0.0753 -0.0141 -0.1585 0.077 Uiso 0.219(4) 1 calc PR A 2
H37F H -0.0260 -0.0050 -0.0810 0.077 Uiso 0.219(4) 1 calc PR A 2
C38B C -0.1640(12) -0.0617(5) -0.0896(10) 0.055(4) Uani 0.219(4) 1 d PDU A 2
H38D H -0.1385 -0.0775 -0.0513 0.082 Uiso 0.219(4) 1 calc PR A 2
H38E H -0.1491 -0.0962 -0.1393 0.082 Uiso 0.219(4) 1 calc PR A 2
H38F H -0.2205 -0.0691 -0.0922 0.082 Uiso 0.219(4) 1 calc PR A 2
C39 C 0.1392(2) 0.5241(3) 0.7079(2) 0.0628(12) Uani 1 1 d DU . .
C40A C 0.2270(3) 0.5248(6) 0.7155(5) 0.070(2) Uani 0.544(6) 1 d PDU B 1
H40A H 0.2419 0.4729 0.7147 0.104 Uiso 0.544(6) 1 calc PR B 1
H40B H 0.2504 0.5703 0.7636 0.104 Uiso 0.544(6) 1 calc PR B 1
H40C H 0.2454 0.5316 0.6730 0.104 Uiso 0.544(6) 1 calc PR B 1
C41A C 0.0904(6) 0.5261(7) 0.7674(5) 0.081(3) Uani 0.544(6) 1 d PDU B 1
H41A H 0.0353 0.5231 0.7483 0.121 Uiso 0.544(6) 1 calc PR B 1
H41B H 0.1049 0.5771 0.8138 0.121 Uiso 0.544(6) 1 calc PR B 1
H41C H 0.0995 0.4792 0.7788 0.121 Uiso 0.544(6) 1 calc PR B 1
C42A C 0.1313(5) 0.6136(4) 0.7196(4) 0.079(3) Uani 0.544(6) 1 d PDU B 1
H42A H 0.1589 0.6243 0.6836 0.118 Uiso 0.544(6) 1 calc PR B 1
H42B H 0.1539 0.6515 0.7717 0.118 Uiso 0.544(6) 1 calc PR B 1
H42C H 0.0762 0.6214 0.7111 0.118 Uiso 0.544(6) 1 calc PR B 1
C40B C 0.2142(5) 0.5741(7) 0.7155(6) 0.071(3) Uani 0.456(6) 1 d PDU B 2
H40D H 0.2485 0.5388 0.6819 0.107 Uiso 0.456(6) 1 calc PR B 2
H40E H 0.2401 0.5974 0.7682 0.107 Uiso 0.456(6) 1 calc PR B 2
H40F H 0.2026 0.6186 0.7012 0.107 Uiso 0.456(6) 1 calc PR B 2
C41B C 0.1742(6) 0.4663(5) 0.7397(5) 0.082(3) Uani 0.456(6) 1 d PDU B 2
H41D H 0.1324 0.4298 0.7416 0.123 Uiso 0.456(6) 1 calc PR B 2
H41E H 0.2022 0.4988 0.7911 0.123 Uiso 0.456(6) 1 calc PR B 2
H41F H 0.2103 0.4336 0.7067 0.123 Uiso 0.456(6) 1 calc PR B 2
C42B C 0.0802(7) 0.5648(8) 0.7600(6) 0.072(3) Uani 0.456(6) 1 d PDU B 2
H42D H 0.0557 0.6043 0.7449 0.109 Uiso 0.456(6) 1 calc PR B 2
H42E H 0.1064 0.5933 0.8126 0.109 Uiso 0.456(6) 1 calc PR B 2
H42F H 0.0403 0.5230 0.7563 0.109 Uiso 0.456(6) 1 calc PR B 2
C43 C -0.15008(18) 0.05467(19) 0.19926(18) 0.0322(8) Uani 1 1 d . . .
C44 C -0.2159(2) -0.0146(2) 0.1554(2) 0.0545(11) Uani 1 1 d . . .
H44A H -0.1949 -0.0619 0.1176 0.082 Uiso 1 1 calc R . .
H44B H -0.2563 0.0046 0.1296 0.082 Uiso 1 1 calc R . .
H44C H -0.2384 -0.0308 0.1911 0.082 Uiso 1 1 calc R . .
C45 C -0.0881(2) 0.0214(2) 0.2368(2) 0.0470(10) Uani 1 1 d . . .
H45A H -0.0618 -0.0189 0.1977 0.070 Uiso 1 1 calc R . .
H45B H -0.1127 -0.0049 0.2643 0.070 Uiso 1 1 calc R . .
H45C H -0.0501 0.0665 0.2725 0.070 Uiso 1 1 calc R . .
C46 C -0.1847(2) 0.1241(2) 0.2610(2) 0.0511(10) Uani 1 1 d . . .
H46A H -0.2074 0.1033 0.2936 0.077 Uiso 1 1 calc R . .
H46B H -0.2252 0.1453 0.2372 0.077 Uiso 1 1 calc R . .
H46C H -0.1437 0.1683 0.2919 0.077 Uiso 1 1 calc R . .
C47 C -0.06022(18) 0.2896(2) 0.52360(18) 0.0320(8) Uani 1 1 d . . .
C48 C -0.0793(2) 0.2903(2) 0.5978(2) 0.0450(10) Uani 1 1 d . . .
H48A H -0.0965 0.3435 0.6295 0.068 Uiso 1 1 calc R . .
H48B H -0.0329 0.2808 0.6251 0.068 Uiso 1 1 calc R . .
H48C H -0.1209 0.2469 0.5864 0.068 Uiso 1 1 calc R . .
C49 C -0.0372(2) 0.2031(2) 0.4737(2) 0.0423(9) Uani 1 1 d . . .
H49A H -0.0792 0.1618 0.4665 0.063 Uiso 1 1 calc R . .
H49B H 0.0105 0.1933 0.4990 0.063 Uiso 1 1 calc R . .
H49C H -0.0284 0.1998 0.4241 0.063 Uiso 1 1 calc R . .
C50 C -0.13411(18) 0.3050(2) 0.48231(19) 0.0363(8) Uani 1 1 d . . .
H50A H -0.1754 0.2614 0.4711 0.054 Uiso 1 1 calc R . .
H50B H -0.1229 0.3054 0.4347 0.054 Uiso 1 1 calc R . .
H50C H -0.1511 0.3581 0.5148 0.054 Uiso 1 1 calc R . .
C51 C 0.3028(2) 0.2691(2) -0.1871(2) 0.0598(11) Uani 1 1 d DU . .
C52A C 0.3494(5) 0.2077(4) -0.1664(4) 0.077(2) Uani 0.559(5) 1 d PDU C 1
H52A H 0.4018 0.2335 -0.1411 0.116 Uiso 0.559(5) 1 calc PR C 1
H52B H 0.3530 0.1583 -0.2129 0.116 Uiso 0.559(5) 1 calc PR C 1
H52C H 0.3226 0.1929 -0.1321 0.116 Uiso 0.559(5) 1 calc PR C 1
C53A C 0.2226(4) 0.2206(5) -0.2159(5) 0.072(3) Uani 0.559(5) 1 d PDU C 1
H53A H 0.2019 0.2149 -0.1739 0.108 Uiso 0.559(5) 1 calc PR C 1
H53B H 0.2271 0.1661 -0.2562 0.108 Uiso 0.559(5) 1 calc PR C 1
H53C H 0.1873 0.2496 -0.2362 0.108 Uiso 0.559(5) 1 calc PR C 1
C54A C 0.3466(6) 0.2735(5) -0.2486(4) 0.075(2) Uani 0.559(5) 1 d PDU C 1
H54A H 0.3181 0.3036 -0.2729 0.112 Uiso 0.559(5) 1 calc PR C 1
H54B H 0.3512 0.2179 -0.2869 0.112 Uiso 0.559(5) 1 calc PR C 1
H54C H 0.3987 0.3019 -0.2255 0.112 Uiso 0.559(5) 1 calc PR C 1
C52B C 0.3860(4) 0.2602(6) -0.2058(6) 0.070(3) Uani 0.441(5) 1 d PDU C 2
H52D H 0.4092 0.3127 -0.2006 0.105 Uiso 0.441(5) 1 calc PR C 2
H52E H 0.3851 0.2185 -0.2581 0.105 Uiso 0.441(5) 1 calc PR C 2
H52F H 0.4169 0.2436 -0.1707 0.105 Uiso 0.441(5) 1 calc PR C 2
C53B C 0.2556(7) 0.1965(5) -0.1868(6) 0.069(3) Uani 0.441(5) 1 d PDU C 2
H53D H 0.2800 0.1837 -0.1462 0.103 Uiso 0.441(5) 1 calc PR C 2
H53E H 0.2538 0.1488 -0.2359 0.103 Uiso 0.441(5) 1 calc PR C 2
H53F H 0.2025 0.2105 -0.1781 0.103 Uiso 0.441(5) 1 calc PR C 2
C54B C 0.2627(6) 0.2917(6) -0.2497(4) 0.076(3) Uani 0.441(5) 1 d PDU C 2
H54D H 0.2082 0.2998 -0.2429 0.115 Uiso 0.441(5) 1 calc PR C 2
H54E H 0.2652 0.2471 -0.2999 0.115 Uiso 0.441(5) 1 calc PR C 2
H54F H 0.2895 0.3423 -0.2455 0.115 Uiso 0.441(5) 1 calc PR C 2
C55 C 0.3275(2) 0.9369(2) 0.5367(2) 0.0453(10) Uani 1 1 d . . .
C56 C 0.2988(3) 0.9049(2) 0.5916(2) 0.0667(13) Uani 1 1 d . . .
H56A H 0.2450 0.8801 0.5726 0.100 Uiso 1 1 calc R . .
H56B H 0.3011 0.9506 0.6422 0.100 Uiso 1 1 calc R . .
H56C H 0.3320 0.8637 0.5948 0.100 Uiso 1 1 calc R . .
C57 C 0.4130(2) 0.9736(2) 0.5681(2) 0.0534(11) Uani 1 1 d . . .
H57A H 0.4450 0.9305 0.5687 0.080 Uiso 1 1 calc R . .
H57B H 0.4158 1.0170 0.6200 0.080 Uiso 1 1 calc R . .
H57C H 0.4323 0.9965 0.5356 0.080 Uiso 1 1 calc R . .
C58 C 0.2776(3) 1.0047(2) 0.5372(3) 0.0736(14) Uani 1 1 d . . .
H58A H 0.2945 1.0258 0.5024 0.110 Uiso 1 1 calc R . .
H58B H 0.2835 1.0492 0.5888 0.110 Uiso 1 1 calc R . .
H58C H 0.2229 0.9825 0.5207 0.110 Uiso 1 1 calc R . .
C59 C 0.3825(3) 0.5764(2) -0.0321(2) 0.0530(11) Uani 1 1 d . . .
C60 C 0.4501(2) 0.6109(3) 0.0352(2) 0.0624(12) Uani 1 1 d . . .
H60A H 0.4296 0.6219 0.0827 0.094 Uiso 1 1 calc R . .
H60B H 0.4750 0.6618 0.0384 0.094 Uiso 1 1 calc R . .
H60C H 0.4883 0.5707 0.0271 0.094 Uiso 1 1 calc R . .
C61 C 0.4169(3) 0.5643(3) -0.1044(3) 0.095(2) Uani 1 1 d . . .
H61A H 0.4590 0.5286 -0.1109 0.143 Uiso 1 1 calc R . .
H61B H 0.4374 0.6176 -0.0999 0.143 Uiso 1 1 calc R . .
H61C H 0.3762 0.5391 -0.1486 0.143 Uiso 1 1 calc R . .
C62 C 0.3215(3) 0.6394(3) -0.0208(3) 0.0729(14) Uani 1 1 d . . .
H62A H 0.2774 0.6153 -0.0618 0.109 Uiso 1 1 calc R . .
H62B H 0.3454 0.6887 -0.0219 0.109 Uiso 1 1 calc R . .
H62C H 0.3033 0.6541 0.0283 0.109 Uiso 1 1 calc R . .
C63 C 0.3654(2) 0.8607(2) 0.2645(2) 0.0438(9) Uani 1 1 d . . .
C64 C 0.3840(3) 0.9534(2) 0.2981(3) 0.0724(14) Uani 1 1 d . . .
H64A H 0.3913 0.9692 0.2573 0.109 Uiso 1 1 calc R . .
H64B H 0.4317 0.9699 0.3350 0.109 Uiso 1 1 calc R . .
H64C H 0.3408 0.9805 0.3237 0.109 Uiso 1 1 calc R . .
C65 C 0.4384(2) 0.8222(2) 0.2340(2) 0.0528(10) Uani 1 1 d . . .
H65A H 0.4279 0.7623 0.2094 0.079 Uiso 1 1 calc R . .
H65B H 0.4812 0.8384 0.2762 0.079 Uiso 1 1 calc R . .
H65C H 0.4528 0.8410 0.1969 0.079 Uiso 1 1 calc R . .
C66 C 0.2990(3) 0.8359(3) 0.1986(3) 0.0768(15) Uani 1 1 d . . .
H66A H 0.2875 0.7762 0.1745 0.115 Uiso 1 1 calc R . .
H66B H 0.3142 0.8539 0.1612 0.115 Uiso 1 1 calc R . .
H66C H 0.2526 0.8616 0.2179 0.115 Uiso 1 1 calc R . .
C67 C 0.27513(17) 0.20627(18) 0.34517(17) 0.0259(7) Uani 1 1 d . . .
C68 C 0.25787(19) 0.12389(19) 0.32708(18) 0.0313(8) Uani 1 1 d . . .
H68 H 0.2986 0.0897 0.3245 0.038 Uiso 1 1 calc R . .
C69 C 0.18100(19) 0.09196(19) 0.31286(18) 0.0335(8) Uani 1 1 d . . .
H69 H 0.1684 0.0366 0.3033 0.040 Uiso 1 1 calc R . .
C70 C 0.12324(18) 0.14141(19) 0.31280(18) 0.0317(8) Uani 1 1 d . . .
H70 H 0.0706 0.1191 0.3026 0.038 Uiso 1 1 calc R . .
C71 C 0.21274(17) 0.25188(18) 0.34366(16) 0.0240(7) Uani 1 1 d . . .
H71 H 0.2234 0.3081 0.3552 0.029 Uiso 1 1 calc R . .
C72 C 0.41548(17) 0.24668(18) 0.45625(18) 0.0281(7) Uani 1 1 d . . .
C73 C 0.48206(18) 0.2970(2) 0.49755(19) 0.0337(8) Uani 1 1 d . . .
H73 H 0.5010 0.3376 0.4835 0.040 Uiso 1 1 calc R . .
C74 C 0.5214(2) 0.2896(2) 0.5585(2) 0.0396(9) Uani 1 1 d . . .
H74 H 0.5679 0.3239 0.5853 0.047 Uiso 1 1 calc R . .
C75 C 0.4936(2) 0.2327(2) 0.5809(2) 0.0426(9) Uani 1 1 d . . .
H75 H 0.5213 0.2271 0.6227 0.051 Uiso 1 1 calc R . .
C76 C 0.4261(2) 0.1842(2) 0.5427(2) 0.0441(9) Uani 1 1 d . . .
H76 H 0.4058 0.1462 0.5592 0.053 Uiso 1 1 calc R . .
C77 C 0.3869(2) 0.1903(2) 0.47988(19) 0.0368(8) Uani 1 1 d . . .
H77 H 0.3404 0.1559 0.4531 0.044 Uiso 1 1 calc R . .
C78 C 0.42247(19) 0.17263(19) 0.29818(19) 0.0307(8) Uani 1 1 d . . .
C79 C 0.3869(2) 0.1321(2) 0.2235(2) 0.0381(8) Uani 1 1 d . . .
H79 H 0.3370 0.1451 0.2094 0.046 Uiso 1 1 calc R . .
C80 C 0.4232(3) 0.0723(2) 0.1687(2) 0.0518(10) Uani 1 1 d . . .
H80 H 0.3986 0.0453 0.1174 0.062 Uiso 1 1 calc R . .
C81 C 0.4950(3) 0.0530(3) 0.1896(3) 0.0600(12) Uani 1 1 d . . .
H81 H 0.5202 0.0125 0.1525 0.072 Uiso 1 1 calc R . .
C82 C 0.5302(2) 0.0914(2) 0.2629(3) 0.0577(11) Uani 1 1 d . . .
H82 H 0.5797 0.0773 0.2766 0.069 Uiso 1 1 calc R . .
C83 C 0.4947(2) 0.1511(2) 0.3181(2) 0.0444(9) Uani 1 1 d . . .
H83 H 0.5197 0.1771 0.3693 0.053 Uiso 1 1 calc R . .
C84 C 0.46750(17) 0.45570(19) 0.27522(17) 0.0263(7) Uani 1 1 d . . .
C85 C 0.40677(18) 0.47865(19) 0.23917(17) 0.0295(7) Uani 1 1 d . . .
H85 H 0.3589 0.4449 0.2227 0.035 Uiso 1 1 calc R . .
C86 C 0.47794(19) 0.5913(2) 0.24930(19) 0.0369(8) Uani 1 1 d . . .
H86 H 0.4823 0.6384 0.2399 0.044 Uiso 1 1 calc R . .
C87 C 0.5412(2) 0.5742(2) 0.2863(2) 0.0404(9) Uani 1 1 d . . .
H87 H 0.5884 0.6091 0.3021 0.048 Uiso 1 1 calc R . .
C88 C 0.53612(19) 0.5058(2) 0.30070(18) 0.0343(8) Uani 1 1 d . . .
H88 H 0.5790 0.4938 0.3275 0.041 Uiso 1 1 calc R . .
C89 C 0.54232(17) 0.33136(19) 0.30383(17) 0.0285(7) Uani 1 1 d . . .
C90 C 0.57279(19) 0.2658(2) 0.25005(19) 0.0386(8) Uani 1 1 d . . .
H90 H 0.5439 0.2351 0.2010 0.046 Uiso 1 1 calc R . .
C91 C 0.6454(2) 0.2455(2) 0.2681(2) 0.0488(10) Uani 1 1 d . . .
H91 H 0.6659 0.2001 0.2312 0.059 Uiso 1 1 calc R . .
C92 C 0.6887(2) 0.2897(2) 0.3388(2) 0.0424(9) Uani 1 1 d . . .
H92 H 0.7388 0.2751 0.3503 0.051 Uiso 1 1 calc R . .
C93 C 0.65870(19) 0.3555(2) 0.3926(2) 0.0365(8) Uani 1 1 d . . .
H93 H 0.6884 0.3865 0.4412 0.044 Uiso 1 1 calc R . .
C94 C 0.58608(18) 0.3763(2) 0.37599(18) 0.0301(7) Uani 1 1 d . . .
H94 H 0.5655 0.4212 0.4134 0.036 Uiso 1 1 calc R . .
C95 C 0.39614(18) 0.29732(18) 0.19534(18) 0.0290(7) Uani 1 1 d . . .
C96 C 0.31611(19) 0.27722(19) 0.18762(19) 0.0342(8) Uani 1 1 d . . .
H96 H 0.2908 0.2953 0.2315 0.041 Uiso 1 1 calc R . .
C97 C 0.2736(2) 0.2313(2) 0.1166(2) 0.0435(9) Uani 1 1 d . . .
H97 H 0.2194 0.2169 0.1114 0.052 Uiso 1 1 calc R . .
C98 C 0.3112(3) 0.2066(2) 0.0530(2) 0.0553(11) Uani 1 1 d . . .
H98 H 0.2825 0.1745 0.0041 0.066 Uiso 1 1 calc R . .
C99 C 0.3895(2) 0.2279(3) 0.0597(2) 0.0554(11) Uani 1 1 d . . .
H99 H 0.4147 0.2107 0.0158 0.066 Uiso 1 1 calc R . .
C100 C 0.4308(2) 0.2743(2) 0.13071(19) 0.0415(9) Uani 1 1 d . . .
H100 H 0.4843 0.2908 0.1352 0.050 Uiso 1 1 calc 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
P2 Pt1 P1 96.22(3) . . ?
P2 Pt1 Cl2 91.11(3) . . ?
P1 Pt1 Cl2 172.64(3) . . ?
P2 Pt1 Cl1 177.06(3) . . ?
P1 Pt1 Cl1 85.39(3) . . ?
Cl2 Pt1 Cl1 87.32(3) . . ?
O2 Zn1 O1 95.61(8) . . ?
O2 Zn1 N1 152.20(10) . . ?
O1 Zn1 N1 90.22(9) . . ?
O2 Zn1 N2 88.64(9) . . ?
O1 Zn1 N2 162.70(9) . . ?
N1 Zn1 N2 78.58(9) . . ?
O2 Zn1 N5 103.20(9) . . ?
O1 Zn1 N5 97.10(9) . . ?
N1 Zn1 N5 103.01(9) . . ?
N2 Zn1 N5 98.24(9) . . ?
O3 Zn2 O4 94.49(9) . . ?
O3 Zn2 N3 88.35(9) . . ?
O4 Zn2 N3 152.80(10) . . ?
O3 Zn2 N4 157.37(10) . . ?
O4 Zn2 N4 89.50(9) . . ?
N3 Zn2 N4 78.29(10) . . ?
O3 Zn2 N6 106.77(10) . . ?
O4 Zn2 N6 101.78(10) . . ?
N3 Zn2 N6 103.26(10) . . ?
N4 Zn2 N6 94.14(10) . . ?
C72 P1 C67 107.25(14) . . ?
C72 P1 C78 102.04(15) . . ?
C67 P1 C78 101.37(14) . . ?
C72 P1 Pt1 110.55(10) . . ?
C67 P1 Pt1 111.23(10) . . ?
C78 P1 Pt1 123.03(10) . . ?
C89 P2 C95 110.70(15) . . ?
C89 P2 C84 104.19(14) . . ?
C95 P2 C84 99.03(14) . . ?
C89 P2 Pt1 111.55(10) . . ?
C95 P2 Pt1 115.44(11) . . ?
C84 P2 Pt1 114.80(10) . . ?
C1 O1 Zn1 130.63(18) . . ?
C20 O2 Zn1 127.18(18) . . ?
C21 O3 Zn2 127.59(19) . . ?
C30 O4 Zn2 129.7(2) . . ?
C7 N1 C8 121.1(2) . . ?
C7 N1 Zn1 124.0(2) . . ?
C8 N1 Zn1 114.45(18) . . ?
C14 N2 C13 123.4(2) . . ?
C14 N2 Zn1 121.2(2) . . ?
C13 N2 Zn1 114.14(18) . . ?
C27 N3 C10 122.0(3) . . ?
C27 N3 Zn2 121.6(2) . . ?
C10 N3 Zn2 114.88(19) . . ?
C28 N4 C11 122.4(3) . . ?
C28 N4 Zn2 122.8(2) . . ?
C11 N4 Zn2 114.49(19) . . ?
C70 N5 C71 118.3(3) . . ?
C70 N5 Zn1 118.4(2) . . ?
C71 N5 Zn1 123.2(2) . . ?
C85 N6 C86 116.9(3) . . ?
C85 N6 Zn2 116.6(2) . . ?
C86 N6 Zn2 125.6(2) . . ?
O1 C1 C6 123.1(3) . . ?
O1 C1 C2 119.9(3) . . ?
C6 C1 C2 116.9(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C43 121.1(3) . . ?
C1 C2 C43 120.2(3) . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C35 123.2(3) . . ?
C3 C4 C35 120.4(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 114.7(3) . . ?
C1 C6 C7 124.6(3) . . ?
N1 C7 C6 127.0(3) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 N1 124.5(3) . . ?
C13 C8 N1 115.5(2) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 N3 125.2(3) . . ?
C9 C10 C11 118.6(3) . . ?
N3 C10 C11 116.2(3) . . ?
C12 C11 N4 125.6(3) . . ?
C12 C11 C10 119.5(3) . . ?
N4 C11 C10 114.8(3) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 N2 125.7(3) . . ?
C12 C13 C8 118.7(3) . . ?
N2 C13 C8 115.6(2) . . ?
N2 C14 C15 126.6(3) . . ?
N2 C14 H14 116.7 . . ?
C15 C14 H14 116.7 . . ?
C16 C15 C20 119.9(3) . . ?
C16 C15 C14 116.1(3) . . ?
C20 C15 C14 124.0(3) . . ?
C17 C16 C15 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 116.3(3) . . ?
C16 C17 C39 121.6(3) . . ?
C18 C17 C39 122.1(3) . . ?
C19 C18 C17 124.8(3) . . ?
C19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 C47 122.0(3) . . ?
C20 C19 C47 119.2(3) . . ?
O2 C20 C15 123.0(3) . . ?
O2 C20 C19 119.7(3) . . ?
C15 C20 C19 117.3(3) . . ?
O3 C21 C26 119.8(3) . . ?
O3 C21 C22 122.4(3) . . ?
C26 C21 C22 117.7(3) . . ?
C23 C22 C27 115.9(3) . . ?
C23 C22 C21 120.3(3) . . ?
C27 C22 C21 123.8(3) . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 116.0(3) . . ?
C23 C24 C51 121.9(3) . . ?
C25 C24 C51 122.1(3) . . ?
C26 C25 C24 124.8(3) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C59 122.0(3) . . ?
C21 C26 C59 119.3(3) . . ?
N3 C27 C22 126.7(3) . . ?
N3 C27 H27 116.6 . . ?
C22 C27 H27 116.6 . . ?
N4 C28 C29 126.0(3) . . ?
N4 C28 H28 117.0 . . ?
C29 C28 H28 117.0 . . ?
C34 C29 C30 119.8(3) . . ?
C34 C29 C28 115.4(3) . . ?
C30 C29 C28 124.7(3) . . ?
O4 C30 C29 123.5(3) . . ?
O4 C30 C31 118.4(3) . . ?
C29 C30 C31 118.0(3) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C63 121.3(3) . . ?
C30 C31 C63 120.5(3) . . ?
C31 C32 C33 124.9(3) . . ?
C31 C32 H32 117.5 . . ?
C33 C32 H32 117.5 . . ?
C34 C33 C32 116.0(3) . . ?
C34 C33 C55 124.6(3) . . ?
C32 C33 C55 119.5(3) . . ?
C33 C34 C29 123.1(3) . . ?
C33 C34 H34 118.5 . . ?
C29 C34 H34 118.5 . . ?
C38A C35 C37A 109.8(4) . . ?
C38A C35 C36B 139.8(7) . . ?
C37A C35 C36B 61.8(8) . . ?
C38A C35 C4 108.1(3) . . ?
C37A C35 C4 111.8(3) . . ?
C36B C35 C4 111.4(7) . . ?
C37A C35 C38B 132.9(8) . . ?
C36B C35 C38B 116.5(11) . . ?
C4 C35 C38B 111.5(7) . . ?
C38A C35 C37B 65.1(7) . . ?
C37A C35 C37B 50.4(7) . . ?
C36B C35 C37B 110.8(11) . . ?
C4 C35 C37B 104.7(6) . . ?
C38B C35 C37B 100.8(10) . . ?
C38A C35 C36A 109.7(4) . . ?
C37A C35 C36A 107.6(3) . . ?
C36B C35 C36A 48.8(8) . . ?
C4 C35 C36A 109.8(3) . . ?
C38B C35 C36A 73.6(8) . . ?
C37B C35 C36A 144.7(7) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35 C38B H38D 109.5 . . ?
C35 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C35 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C41A C39 C40A 125.2(7) . . ?
C41A C39 C40B 130.5(7) . . ?
C40A C39 C42B 136.3(7) . . ?
C40B C39 C42B 118.5(8) . . ?
C41A C39 C17 113.7(5) . . ?
C40A C39 C17 111.1(4) . . ?
C40B C39 C17 115.4(5) . . ?
C42B C39 C17 112.6(6) . . ?
C41A C39 C41B 74.1(6) . . ?
C40A C39 C41B 64.3(6) . . ?
C40B C39 C41B 97.7(7) . . ?
C42B C39 C41B 103.6(7) . . ?
C17 C39 C41B 106.2(4) . . ?
C41A C39 C42A 96.8(6) . . ?
C40A C39 C42A 99.6(6) . . ?
C40B C39 C42A 64.1(6) . . ?
C42B C39 C42A 67.5(6) . . ?
C17 C39 C42A 106.1(4) . . ?
C41B C39 C42A 147.4(5) . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
C39 C41A H41A 109.5 . . ?
C39 C41A H41B 109.5 . . ?
C39 C41A H41C 109.5 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39 C41B H41D 109.5 . . ?
C39 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39 C42B H42D 109.5 . . ?
C39 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C45 C43 C46 109.1(3) . . ?
C45 C43 C2 110.9(3) . . ?
C46 C43 C2 109.9(3) . . ?
C45 C43 C44 107.6(3) . . ?
C46 C43 C44 107.2(3) . . ?
C2 C43 C44 112.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C19 111.8(3) . . ?
C48 C47 C50 108.2(3) . . ?
C19 C47 C50 109.4(3) . . ?
C48 C47 C49 107.8(3) . . ?
C19 C47 C49 110.7(3) . . ?
C50 C47 C49 108.8(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53B C51 C52B 119.5(7) . . ?
C53B C51 C54A 129.7(6) . . ?
C52B C51 C53A 139.1(6) . . ?
C54A C51 C53A 115.2(5) . . ?
C53B C51 C24 112.3(5) . . ?
C52B C51 C24 108.4(5) . . ?
C54A C51 C24 118.0(4) . . ?
C53A C51 C24 112.3(4) . . ?
C53B C51 C54B 109.7(7) . . ?
C52B C51 C54B 102.0(6) . . ?
C54A C51 C54B 58.5(5) . . ?
C53A C51 C54B 72.8(6) . . ?
C24 C51 C54B 103.3(4) . . ?
C53B C51 C52A 63.2(6) . . ?
C52B C51 C52A 62.9(5) . . ?
C54A C51 C52A 100.8(6) . . ?
C53A C51 C52A 99.9(6) . . ?
C24 C51 C52A 107.8(4) . . ?
C54B C51 C52A 148.5(5) . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
C51 C54A H54A 109.5 . . ?
C51 C54A H54B 109.5 . . ?
C51 C54A H54C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C33 C55 C58 110.1(3) . . ?
C33 C55 C56 112.3(3) . . ?
C58 C55 C56 107.8(3) . . ?
C33 C55 C57 109.8(3) . . ?
C58 C55 C57 109.3(3) . . ?
C56 C55 C57 107.5(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C26 C59 C61 111.7(3) . . ?
C26 C59 C60 110.4(3) . . ?
C61 C59 C60 107.5(4) . . ?
C26 C59 C62 109.7(3) . . ?
C61 C59 C62 107.1(4) . . ?
C60 C59 C62 110.4(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C66 107.8(3) . . ?
C64 C63 C31 111.7(3) . . ?
C66 C63 C31 110.5(3) . . ?
C64 C63 C65 107.0(3) . . ?
C66 C63 C65 109.4(4) . . ?
C31 C63 C65 110.3(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C71 117.3(3) . . ?
C68 C67 P1 121.1(2) . . ?
C71 C67 P1 121.6(2) . . ?
C69 C68 C67 119.6(3) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 119.0(3) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
N5 C70 C69 122.6(3) . . ?
N5 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
N5 C71 C67 123.0(3) . . ?
N5 C71 H71 118.5 . . ?
C67 C71 H71 118.5 . . ?
C73 C72 C77 118.4(3) . . ?
C73 C72 P1 117.7(2) . . ?
C77 C72 P1 123.6(2) . . ?
C74 C73 C72 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 120.1(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 119.7(3) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.3(3) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C72 C77 C76 120.1(3) . . ?
C72 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C79 C78 C83 118.6(3) . . ?
C79 C78 P1 120.8(3) . . ?
C83 C78 P1 120.6(3) . . ?
C78 C79 C80 121.0(4) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C80 120.4(4) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 120.9(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 C78 119.8(4) . . ?
C82 C83 H83 120.1 . . ?
C78 C83 H83 120.1 . . ?
C88 C84 C85 117.5(3) . . ?
C88 C84 P2 125.9(2) . . ?
C85 C84 P2 116.5(2) . . ?
N6 C85 C84 124.7(3) . . ?
N6 C85 H85 117.6 . . ?
C84 C85 H85 117.6 . . ?
N6 C86 C87 122.7(3) . . ?
N6 C86 H86 118.6 . . ?
C87 C86 H86 118.6 . . ?
C86 C87 C88 119.6(3) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C84 C88 C87 118.5(3) . . ?
C84 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
C90 C89 C94 119.4(3) . . ?
C90 C89 P2 124.7(2) . . ?
C94 C89 P2 115.9(2) . . ?
C91 C90 C89 119.6(3) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C90 C91 C92 121.3(3) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
C91 C92 C93 119.3(3) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C94 C93 C92 120.3(3) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C94 C89 120.1(3) . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C100 C95 C96 118.7(3) . . ?
C100 C95 P2 122.5(2) . . ?
C96 C95 P2 118.3(2) . . ?
C97 C96 C95 120.5(3) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C96 C97 C98 119.0(3) . . ?
C96 C97 H97 120.5 . . ?
C98 C97 H97 120.5 . . ?
C99 C98 C97 121.1(3) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C100 C99 C98 119.2(4) . . ?
C100 C99 H99 120.4 . . ?
C98 C99 H99 120.4 . . ?
C95 C100 C99 121.4(3) . . ?
C95 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
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
Pt1 P2 2.2386(8) . ?
Pt1 P1 2.2514(8) . ?
Pt1 Cl2 2.3291(8) . ?
Pt1 Cl1 2.3502(8) . ?
Zn1 O2 1.945(2) . ?
Zn1 O1 1.9710(19) . ?
Zn1 N1 2.061(2) . ?
Zn1 N2 2.099(2) . ?
Zn1 N5 2.130(2) . ?
Zn2 O3 1.943(2) . ?
Zn2 O4 1.950(2) . ?
Zn2 N3 2.090(2) . ?
Zn2 N4 2.091(2) . ?
Zn2 N6 2.120(3) . ?
P1 C72 1.810(3) . ?
P1 C67 1.819(3) . ?
P1 C78 1.830(3) . ?
P2 C89 1.810(3) . ?
P2 C95 1.818(3) . ?
P2 C84 1.827(3) . ?
O1 C1 1.284(3) . ?
O2 C20 1.297(4) . ?
O3 C21 1.304(4) . ?
O4 C30 1.300(4) . ?
N1 C7 1.294(4) . ?
N1 C8 1.419(3) . ?
N2 C14 1.297(4) . ?
N2 C13 1.399(4) . ?
N3 C27 1.304(4) . ?
N3 C10 1.403(4) . ?
N4 C28 1.296(4) . ?
N4 C11 1.418(3) . ?
N5 C70 1.339(4) . ?
N5 C71 1.345(4) . ?
N6 C85 1.331(4) . ?
N6 C86 1.332(4) . ?
C1 C6 1.423(4) . ?
C1 C2 1.443(4) . ?
C2 C3 1.382(4) . ?
C2 C43 1.536(4) . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(4) . ?
C4 C35 1.532(4) . ?
C5 C6 1.418(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 C13 1.416(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C14 C15 1.427(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(4) . ?
C15 C20 1.426(4) . ?
C16 C17 1.352(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(4) . ?
C17 C39 1.520(5) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.432(4) . ?
C19 C47 1.539(4) . ?
C21 C26 1.427(5) . ?
C21 C22 1.428(4) . ?
C22 C23 1.407(5) . ?
C22 C27 1.425(4) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(5) . ?
C24 C51 1.534(5) . ?
C25 C26 1.367(5) . ?
C25 H25 0.9500 . ?
C26 C59 1.535(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.431(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.409(4) . ?
C29 C30 1.416(4) . ?
C30 C31 1.435(4) . ?
C31 C32 1.376(5) . ?
C31 C63 1.530(5) . ?
C32 C33 1.406(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(4) . ?
C33 C55 1.523(5) . ?
C34 H34 0.9500 . ?
C35 C38A 1.525(4) . ?
C35 C37A 1.529(4) . ?
C35 C36B 1.531(5) . ?
C35 C38B 1.535(5) . ?
C35 C37B 1.539(5) . ?
C35 C36A 1.545(4) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 C41A 1.512(5) . ?
C39 C40A 1.515(4) . ?
C39 C40B 1.516(5) . ?
C39 C42B 1.517(5) . ?
C39 C41B 1.545(5) . ?
C39 C42A 1.552(5) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C45 1.523(5) . ?
C43 C46 1.531(5) . ?
C43 C44 1.540(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.528(4) . ?
C47 C50 1.539(4) . ?
C47 C49 1.551(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53B 1.528(5) . ?
C51 C52B 1.530(5) . ?
C51 C54A 1.530(4) . ?
C51 C53A 1.531(4) . ?
C51 C54B 1.556(5) . ?
C51 C52A 1.562(5) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 C58 1.528(5) . ?
C55 C56 1.545(5) . ?
C55 C57 1.549(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.539(5) . ?
C59 C60 1.549(5) . ?
C59 C62 1.553(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.524(5) . ?
C63 C66 1.529(6) . ?
C63 C65 1.531(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.391(4) . ?
C67 C71 1.394(4) . ?
C68 C69 1.385(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.380(4) . ?
C72 C77 1.388(4) . ?
C73 C74 1.370(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.369(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(5) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.382(5) . ?
C78 C83 1.393(5) . ?
C79 C80 1.394(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.357(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.389(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C88 1.376(4) . ?
C84 C85 1.380(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.368(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.387(4) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.383(4) . ?
C89 C94 1.405(4) . ?
C90 C91 1.379(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.379(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.382(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.375(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.376(5) . ?
C95 C96 1.399(4) . ?
C96 C97 1.383(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.386(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.376(5) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
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
P2 Pt1 P1 C72 124.47(11) . . . . ?
Cl1 Pt1 P1 C72 -53.06(11) . . . . ?
P2 Pt1 P1 C67 -116.49(11) . . . . ?
Cl1 Pt1 P1 C67 65.98(11) . . . . ?
P2 Pt1 P1 C78 3.84(14) . . . . ?
Cl1 Pt1 P1 C78 -173.69(14) . . . . ?
P1 Pt1 P2 C89 -62.87(11) . . . . ?
Cl2 Pt1 P2 C89 117.78(11) . . . . ?
P1 Pt1 P2 C95 64.62(11) . . . . ?
Cl2 Pt1 P2 C95 -114.73(11) . . . . ?
P1 Pt1 P2 C84 178.90(11) . . . . ?
Cl2 Pt1 P2 C84 -0.45(11) . . . . ?
O2 Zn1 O1 C1 149.7(3) . . . . ?
N1 Zn1 O1 C1 -3.0(3) . . . . ?
N2 Zn1 O1 C1 46.1(4) . . . . ?
N5 Zn1 O1 C1 -106.2(3) . . . . ?
O1 Zn1 O2 C20 163.7(3) . . . . ?
N1 Zn1 O2 C20 -95.1(3) . . . . ?
N2 Zn1 O2 C20 -33.1(3) . . . . ?
N5 Zn1 O2 C20 65.1(3) . . . . ?
O4 Zn2 O3 C21 173.2(3) . . . . ?
N3 Zn2 O3 C21 -33.9(3) . . . . ?
N4 Zn2 O3 C21 -87.3(4) . . . . ?
N6 Zn2 O3 C21 69.4(3) . . . . ?
O3 Zn2 O4 C30 174.9(3) . . . . ?
N3 Zn2 O4 C30 79.7(3) . . . . ?
N4 Zn2 O4 C30 17.2(3) . . . . ?
N6 Zn2 O4 C30 -77.0(3) . . . . ?
O2 Zn1 N1 C7 -96.6(3) . . . . ?
O1 Zn1 N1 C7 5.9(3) . . . . ?
N2 Zn1 N1 C7 -160.8(3) . . . . ?
N5 Zn1 N1 C7 103.3(3) . . . . ?
O2 Zn1 N1 C8 75.8(3) . . . . ?
O1 Zn1 N1 C8 178.3(2) . . . . ?
N2 Zn1 N1 C8 11.6(2) . . . . ?
N5 Zn1 N1 C8 -84.4(2) . . . . ?
O2 Zn1 N2 C14 27.0(2) . . . . ?
O1 Zn1 N2 C14 131.6(3) . . . . ?
N1 Zn1 N2 C14 -177.9(3) . . . . ?
N5 Zn1 N2 C14 -76.2(2) . . . . ?
O2 Zn1 N2 C13 -165.3(2) . . . . ?
O1 Zn1 N2 C13 -60.7(4) . . . . ?
N1 Zn1 N2 C13 -10.1(2) . . . . ?
N5 Zn1 N2 C13 91.6(2) . . . . ?
O3 Zn2 N3 C27 26.4(3) . . . . ?
O4 Zn2 N3 C27 123.0(3) . . . . ?
N4 Zn2 N3 C27 -172.0(3) . . . . ?
N6 Zn2 N3 C27 -80.5(3) . . . . ?
O3 Zn2 N3 C10 -167.4(2) . . . . ?
O4 Zn2 N3 C10 -70.8(3) . . . . ?
N4 Zn2 N3 C10 -5.8(2) . . . . ?
N6 Zn2 N3 C10 85.7(2) . . . . ?
O3 Zn2 N4 C28 -120.9(3) . . . . ?
O4 Zn2 N4 C28 -20.4(2) . . . . ?
N3 Zn2 N4 C28 -175.9(3) . . . . ?
N6 Zn2 N4 C28 81.4(2) . . . . ?
O3 Zn2 N4 C11 65.0(3) . . . . ?
O4 Zn2 N4 C11 165.6(2) . . . . ?
N3 Zn2 N4 C11 10.0(2) . . . . ?
N6 Zn2 N4 C11 -92.7(2) . . . . ?
O2 Zn1 N5 C70 80.0(2) . . . . ?
O1 Zn1 N5 C70 -17.5(2) . . . . ?
N1 Zn1 N5 C70 -109.4(2) . . . . ?
N2 Zn1 N5 C70 170.5(2) . . . . ?
O2 Zn1 N5 C71 -104.6(2) . . . . ?
O1 Zn1 N5 C71 158.0(2) . . . . ?
N1 Zn1 N5 C71 66.1(2) . . . . ?
N2 Zn1 N5 C71 -14.0(2) . . . . ?
O3 Zn2 N6 C85 -115.0(2) . . . . ?
O4 Zn2 N6 C85 146.6(2) . . . . ?
N3 Zn2 N6 C85 -22.7(2) . . . . ?
N4 Zn2 N6 C85 56.3(2) . . . . ?
O3 Zn2 N6 C86 76.6(3) . . . . ?
O4 Zn2 N6 C86 -21.8(3) . . . . ?
N3 Zn2 N6 C86 168.9(3) . . . . ?
N4 Zn2 N6 C86 -112.2(3) . . . . ?
Zn1 O1 C1 C6 1.5(4) . . . . ?
Zn1 O1 C1 C2 -178.6(2) . . . . ?
O1 C1 C2 C3 -174.5(3) . . . . ?
C6 C1 C2 C3 5.4(4) . . . . ?
O1 C1 C2 C43 5.5(4) . . . . ?
C6 C1 C2 C43 -174.6(3) . . . . ?
C1 C2 C3 C4 -3.3(5) . . . . ?
C43 C2 C3 C4 176.8(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C2 C3 C4 C35 178.5(3) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C35 C4 C5 C6 -175.9(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
O1 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C6 C5 -3.1(4) . . . . ?
O1 C1 C6 C7 -1.4(5) . . . . ?
C2 C1 C6 C7 178.7(3) . . . . ?
C8 N1 C7 C6 -179.8(3) . . . . ?
Zn1 N1 C7 C6 -8.0(5) . . . . ?
C5 C6 C7 N1 -173.1(3) . . . . ?
C1 C6 C7 N1 5.2(5) . . . . ?
C7 N1 C8 C9 -20.2(5) . . . . ?
Zn1 N1 C8 C9 167.2(2) . . . . ?
C7 N1 C8 C13 161.1(3) . . . . ?
Zn1 N1 C8 C13 -11.5(3) . . . . ?
C13 C8 C9 C10 -2.3(5) . . . . ?
N1 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 N3 176.1(3) . . . . ?
C8 C9 C10 C11 -4.4(5) . . . . ?
C27 N3 C10 C9 -13.6(5) . . . . ?
Zn2 N3 C10 C9 -179.8(2) . . . . ?
C27 N3 C10 C11 166.9(3) . . . . ?
Zn2 N3 C10 C11 0.7(3) . . . . ?
C28 N4 C11 C12 -5.8(5) . . . . ?
Zn2 N4 C11 C12 168.2(2) . . . . ?
C28 N4 C11 C10 173.1(3) . . . . ?
Zn2 N4 C11 C10 -12.8(3) . . . . ?
C9 C10 C11 C12 7.4(5) . . . . ?
N3 C10 C11 C12 -173.0(3) . . . . ?
C9 C10 C11 N4 -171.6(3) . . . . ?
N3 C10 C11 N4 7.9(4) . . . . ?
N4 C11 C12 C13 175.1(3) . . . . ?
C10 C11 C12 C13 -3.8(5) . . . . ?
C11 C12 C13 N2 179.3(3) . . . . ?
C11 C12 C13 C8 -2.9(5) . . . . ?
C14 N2 C13 C12 -7.6(5) . . . . ?
Zn1 N2 C13 C12 -175.0(2) . . . . ?
C14 N2 C13 C8 174.5(3) . . . . ?
Zn1 N2 C13 C8 7.1(3) . . . . ?
C9 C8 C13 C12 5.9(4) . . . . ?
N1 C8 C13 C12 -175.3(3) . . . . ?
C9 C8 C13 N2 -176.0(3) . . . . ?
N1 C8 C13 N2 2.8(4) . . . . ?
C13 N2 C14 C15 178.9(3) . . . . ?
Zn1 N2 C14 C15 -14.5(4) . . . . ?
N2 C14 C15 C16 175.5(3) . . . . ?
N2 C14 C15 C20 -5.2(5) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C15 C16 C17 C39 179.0(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C39 C17 C18 C19 -179.2(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C17 C18 C19 C47 -179.8(3) . . . . ?
Zn1 O2 C20 C15 24.9(4) . . . . ?
Zn1 O2 C20 C19 -155.5(2) . . . . ?
C16 C15 C20 O2 -179.4(3) . . . . ?
C14 C15 C20 O2 1.2(5) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
C14 C15 C20 C19 -178.4(3) . . . . ?
C18 C19 C20 O2 179.2(3) . . . . ?
C47 C19 C20 O2 -0.8(5) . . . . ?
C18 C19 C20 C15 -1.1(5) . . . . ?
C47 C19 C20 C15 178.8(3) . . . . ?
Zn2 O3 C21 C26 -155.4(2) . . . . ?
Zn2 O3 C21 C22 27.1(5) . . . . ?
O3 C21 C22 C23 176.9(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
O3 C21 C22 C27 -1.2(5) . . . . ?
C26 C21 C22 C27 -178.7(3) . . . . ?
C27 C22 C23 C24 178.7(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C22 C23 C24 C51 178.3(3) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C51 C24 C25 C26 -178.6(4) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C24 C25 C26 C59 -179.5(4) . . . . ?
O3 C21 C26 C25 -177.3(3) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
O3 C21 C26 C59 2.3(5) . . . . ?
C22 C21 C26 C59 179.9(3) . . . . ?
C10 N3 C27 C22 -179.3(3) . . . . ?
Zn2 N3 C27 C22 -14.1(5) . . . . ?
C23 C22 C27 N3 177.8(3) . . . . ?
C21 C22 C27 N3 -4.1(6) . . . . ?
C11 N4 C28 C29 -170.9(3) . . . . ?
Zn2 N4 C28 C29 15.5(4) . . . . ?
N4 C28 C29 C34 177.0(3) . . . . ?
N4 C28 C29 C30 1.1(5) . . . . ?
Zn2 O4 C30 C29 -7.5(5) . . . . ?
Zn2 O4 C30 C31 173.8(2) . . . . ?
C34 C29 C30 O4 177.8(3) . . . . ?
C28 C29 C30 O4 -6.5(5) . . . . ?
C34 C29 C30 C31 -3.5(4) . . . . ?
C28 C29 C30 C31 172.2(3) . . . . ?
O4 C30 C31 C32 -178.1(3) . . . . ?
C29 C30 C31 C32 3.1(4) . . . . ?
O4 C30 C31 C63 2.1(5) . . . . ?
C29 C30 C31 C63 -176.6(3) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C63 C31 C32 C33 178.8(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C31 C32 C33 C55 178.9(3) . . . . ?
C32 C33 C34 C29 0.5(5) . . . . ?
C55 C33 C34 C29 -179.3(3) . . . . ?
C30 C29 C34 C33 1.7(5) . . . . ?
C28 C29 C34 C33 -174.4(3) . . . . ?
C5 C4 C35 C38A 116.3(4) . . . . ?
C3 C4 C35 C38A -63.6(4) . . . . ?
C5 C4 C35 C37A -4.6(5) . . . . ?
C3 C4 C35 C37A 175.4(4) . . . . ?
C5 C4 C35 C36B -71.6(10) . . . . ?
C3 C4 C35 C36B 108.4(9) . . . . ?
C5 C4 C35 C38B 156.4(9) . . . . ?
C3 C4 C35 C38B -23.6(10) . . . . ?
C5 C4 C35 C37B 48.2(9) . . . . ?
C3 C4 C35 C37B -131.8(8) . . . . ?
C5 C4 C35 C36A -124.0(4) . . . . ?
C3 C4 C35 C36A 56.1(4) . . . . ?
C16 C17 C39 C41A 160.2(6) . . . . ?
C18 C17 C39 C41A -19.4(8) . . . . ?
C16 C17 C39 C40A -52.2(7) . . . . ?
C18 C17 C39 C40A 128.1(6) . . . . ?
C16 C17 C39 C40B -13.5(8) . . . . ?
C18 C17 C39 C40B 166.9(7) . . . . ?
C16 C17 C39 C42B 126.9(7) . . . . ?
C18 C17 C39 C42B -52.7(8) . . . . ?
C16 C17 C39 C41B -120.4(6) . . . . ?
C18 C17 C39 C41B 59.9(6) . . . . ?
C16 C17 C39 C42A 55.0(6) . . . . ?
C18 C17 C39 C42A -124.6(5) . . . . ?
C3 C2 C43 C45 113.9(3) . . . . ?
C1 C2 C43 C45 -66.0(4) . . . . ?
C3 C2 C43 C46 -125.4(3) . . . . ?
C1 C2 C43 C46 54.7(4) . . . . ?
C3 C2 C43 C44 -6.3(4) . . . . ?
C1 C2 C43 C44 173.8(3) . . . . ?
C18 C19 C47 C48 0.2(5) . . . . ?
C20 C19 C47 C48 -179.7(3) . . . . ?
C18 C19 C47 C50 120.1(3) . . . . ?
C20 C19 C47 C50 -59.8(4) . . . . ?
C18 C19 C47 C49 -120.0(3) . . . . ?
C20 C19 C47 C49 60.1(4) . . . . ?
C23 C24 C51 C53B 6.1(8) . . . . ?
C25 C24 C51 C53B -175.7(7) . . . . ?
C23 C24 C51 C52B -128.2(6) . . . . ?
C25 C24 C51 C52B 50.0(7) . . . . ?
C23 C24 C51 C54A -174.7(6) . . . . ?
C25 C24 C51 C54A 3.5(7) . . . . ?
C23 C24 C51 C53A 47.6(7) . . . . ?
C25 C24 C51 C53A -134.2(6) . . . . ?
C23 C24 C51 C54B 124.2(6) . . . . ?
C25 C24 C51 C54B -57.6(6) . . . . ?
C23 C24 C51 C52A -61.5(5) . . . . ?
C25 C24 C51 C52A 116.7(5) . . . . ?
C34 C33 C55 C58 -122.8(4) . . . . ?
C32 C33 C55 C58 57.4(4) . . . . ?
C34 C33 C55 C56 -2.7(5) . . . . ?
C32 C33 C55 C56 177.5(3) . . . . ?
C34 C33 C55 C57 116.9(4) . . . . ?
C32 C33 C55 C57 -62.9(4) . . . . ?
C25 C26 C59 C61 -1.4(6) . . . . ?
C21 C26 C59 C61 179.1(4) . . . . ?
C25 C26 C59 C60 -120.9(4) . . . . ?
C21 C26 C59 C60 59.5(5) . . . . ?
C25 C26 C59 C62 117.2(4) . . . . ?
C21 C26 C59 C62 -62.3(4) . . . . ?
C32 C31 C63 C64 -2.4(5) . . . . ?
C30 C31 C63 C64 177.3(3) . . . . ?
C32 C31 C63 C66 -122.5(4) . . . . ?
C30 C31 C63 C66 57.3(4) . . . . ?
C32 C31 C63 C65 116.4(4) . . . . ?
C30 C31 C63 C65 -63.8(4) . . . . ?
C72 P1 C67 C68 -63.6(3) . . . . ?
C78 P1 C67 C68 42.9(3) . . . . ?
Pt1 P1 C67 C68 175.4(2) . . . . ?
C72 P1 C67 C71 116.5(3) . . . . ?
C78 P1 C67 C71 -137.0(3) . . . . ?
Pt1 P1 C67 C71 -4.5(3) . . . . ?
C71 C67 C68 C69 -3.7(4) . . . . ?
P1 C67 C68 C69 176.4(2) . . . . ?
C67 C68 C69 C70 3.6(5) . . . . ?
C71 N5 C70 C69 -2.4(5) . . . . ?
Zn1 N5 C70 C69 173.3(2) . . . . ?
C68 C69 C70 N5 -0.5(5) . . . . ?
C70 N5 C71 C67 2.3(4) . . . . ?
Zn1 N5 C71 C67 -173.2(2) . . . . ?
C68 C67 C71 N5 0.8(4) . . . . ?
P1 C67 C71 N5 -179.3(2) . . . . ?
C67 P1 C72 C73 -162.1(3) . . . . ?
C78 P1 C72 C73 91.8(3) . . . . ?
Pt1 P1 C72 C73 -40.7(3) . . . . ?
C67 P1 C72 C77 23.3(3) . . . . ?
C78 P1 C72 C77 -82.8(3) . . . . ?
Pt1 P1 C72 C77 144.7(3) . . . . ?
C77 C72 C73 C74 2.9(5) . . . . ?
P1 C72 C73 C74 -172.0(3) . . . . ?
C72 C73 C74 C75 -1.7(5) . . . . ?
C73 C74 C75 C76 -0.8(6) . . . . ?
C74 C75 C76 C77 2.2(6) . . . . ?
C73 C72 C77 C76 -1.5(5) . . . . ?
P1 C72 C77 C76 173.0(3) . . . . ?
C75 C76 C77 C72 -1.0(6) . . . . ?
C72 P1 C78 C79 152.4(3) . . . . ?
C67 P1 C78 C79 41.8(3) . . . . ?
Pt1 P1 C78 C79 -83.1(3) . . . . ?
C72 P1 C78 C83 -26.9(3) . . . . ?
C67 P1 C78 C83 -137.5(3) . . . . ?
Pt1 P1 C78 C83 97.7(3) . . . . ?
C83 C78 C79 C80 -1.7(5) . . . . ?
P1 C78 C79 C80 179.0(3) . . . . ?
C78 C79 C80 C81 0.8(5) . . . . ?
C79 C80 C81 C82 0.2(6) . . . . ?
C80 C81 C82 C83 -0.2(6) . . . . ?
C81 C82 C83 C78 -0.7(6) . . . . ?
C79 C78 C83 C82 1.6(5) . . . . ?
P1 C78 C83 C82 -179.1(3) . . . . ?
C89 P2 C84 C88 -24.0(3) . . . . ?
C95 P2 C84 C88 -138.2(3) . . . . ?
Pt1 P2 C84 C88 98.3(3) . . . . ?
C89 P2 C84 C85 159.7(2) . . . . ?
C95 P2 C84 C85 45.5(3) . . . . ?
Pt1 P2 C84 C85 -78.0(2) . . . . ?
C86 N6 C85 C84 0.0(5) . . . . ?
Zn2 N6 C85 C84 -169.5(2) . . . . ?
C88 C84 C85 N6 1.6(5) . . . . ?
P2 C84 C85 N6 178.2(2) . . . . ?
C85 N6 C86 C87 -0.8(5) . . . . ?
Zn2 N6 C86 C87 167.7(3) . . . . ?
N6 C86 C87 C88 -0.1(6) . . . . ?
C85 C84 C88 C87 -2.4(5) . . . . ?
P2 C84 C88 C87 -178.6(3) . . . . ?
C86 C87 C88 C84 1.7(5) . . . . ?
C95 P2 C89 C90 1.5(3) . . . . ?
C84 P2 C89 C90 -104.1(3) . . . . ?
Pt1 P2 C89 C90 131.5(3) . . . . ?
C95 P2 C89 C94 -177.3(2) . . . . ?
C84 P2 C89 C94 77.1(3) . . . . ?
Pt1 P2 C89 C94 -47.3(2) . . . . ?
C94 C89 C90 C91 0.3(5) . . . . ?
P2 C89 C90 C91 -178.5(3) . . . . ?
C89 C90 C91 C92 -0.6(6) . . . . ?
C90 C91 C92 C93 0.3(6) . . . . ?
C91 C92 C93 C94 0.4(5) . . . . ?
C92 C93 C94 C89 -0.8(5) . . . . ?
C90 C89 C94 C93 0.4(5) . . . . ?
P2 C89 C94 C93 179.3(2) . . . . ?
C89 P2 C95 C100 -46.8(3) . . . . ?
C84 P2 C95 C100 62.2(3) . . . . ?
Pt1 P2 C95 C100 -174.7(2) . . . . ?
C89 P2 C95 C96 141.5(2) . . . . ?
C84 P2 C95 C96 -109.5(3) . . . . ?
Pt1 P2 C95 C96 13.5(3) . . . . ?
C100 C95 C96 C97 3.5(5) . . . . ?
P2 C95 C96 C97 175.6(3) . . . . ?
C95 C96 C97 C98 -1.1(5) . . . . ?
C96 C97 C98 C99 -0.7(6) . . . . ?
C97 C98 C99 C100 0.1(6) . . . . ?
C96 C95 C100 C99 -4.1(5) . . . . ?
P2 C95 C100 C99 -175.9(3) . . . . ?
C98 C99 C100 C95 2.4(6) . . . . ?
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
1 0.030 -0.154 0.317 1304.8 181.3
