#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:56:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180203 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109748.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_7109748
loop_
_publ_author_name
'Swagata Banerjee'
'Jonathan A. Kitchen'
'Sandra A. Bright'
'John E. O'Brien'
'D. Clive Williams'
'John M. Kelly'
'Thorfinnur Gunnlaugsson'
_publ_section_title
;
 Synthesis, spectroscopic and biological studies of a fluorescent Pt(II)
 (terpy) based 1,8-naphthalimide conjugate as a DNA targeting agent
;
_journal_name_full               Chem.Commun.
_journal_page_first              8522
_journal_paper_doi               10.1039/c3cc44962a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C38 H33 N9 O8 Pt'
_chemical_formula_weight         938.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.185(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.5267(13)
_cell_length_b                   10.0283(4)
_cell_length_c                   21.7394(8)
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.596
_cell_measurement_theta_min      2.5355
_cell_volume                     7598.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14388
_diffrn_reflns_theta_full        64.50
_diffrn_reflns_theta_max         64.50
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    7.457
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_correction_T_min  0.1307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                5164
_reflns_number_total             6060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44962a.txt
_cod_data_source_block           sb59_4-sr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7109748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.339163(7) 0.86861(3) 0.623053(10) 0.03815(17) Uani 1 1 d . . .
O1 O 0.22080(16) 0.6628(6) 0.9314(2) 0.0540(12) Uani 1 1 d . . .
O2 O 0.15383(16) 1.0006(5) 0.8220(2) 0.0571(12) Uani 1 1 d . . .
N1 N 0.0828(2) 0.6995(9) 1.0831(3) 0.074(2) Uani 1 1 d . . .
N2 N 0.18887(19) 0.8385(7) 0.8802(3) 0.0479(14) Uani 1 1 d . . .
N3 N 0.29990(19) 0.8461(6) 0.6790(3) 0.0433(13) Uani 1 1 d . . .
N4 N 0.31746(15) 0.7301(6) 0.5578(2) 0.0415(12) Uani 1 1 d . . .
N5 N 0.3772(2) 0.8834(6) 0.5700(3) 0.0455(15) Uani 1 1 d . . .
N6 N 0.37327(15) 1.0110(6) 0.6721(2) 0.0425(12) Uani 1 1 d . . .
C1 C 0.0395(3) 0.7080(15) 1.0593(5) 0.099(4) Uani 1 1 d . . .
H1A H 0.0303 0.7965 1.0687 0.148 Uiso 1 1 calc R . .
H1B H 0.0266 0.6397 1.0800 0.148 Uiso 1 1 calc R . .
H1C H 0.0337 0.6933 1.0139 0.148 Uiso 1 1 calc R . .
C2 C 0.0934(4) 0.6165(11) 1.1397(5) 0.078(3) Uani 1 1 d . . .
H2A H 0.0891 0.5224 1.1284 0.118 Uiso 1 1 calc R . .
H2B H 0.0777 0.6416 1.1703 0.118 Uiso 1 1 calc R . .
H2C H 0.1206 0.6303 1.1580 0.118 Uiso 1 1 calc R . .
C3 C 0.1100(2) 0.7162(8) 1.0450(3) 0.0539(18) Uani 1 1 d . . .
C4 C 0.1429(3) 0.6399(8) 1.0554(4) 0.056(2) Uani 1 1 d . . .
H4 H 0.1476 0.5816 1.0905 0.067 Uiso 1 1 calc R . .
C5 C 0.1697(3) 0.6456(8) 1.0153(4) 0.0517(18) Uani 1 1 d . . .
H5 H 0.1917 0.5896 1.0230 0.062 Uiso 1 1 calc R . .
C6 C 0.16429(19) 0.7309(7) 0.9656(3) 0.0424(14) Uani 1 1 d . . .
C7 C 0.1319(2) 0.8174(7) 0.9553(3) 0.0461(15) Uani 1 1 d . . .
C8 C 0.1277(2) 0.9133(8) 0.9059(3) 0.0474(16) Uani 1 1 d . . .
C9 C 0.0979(2) 1.0028(8) 0.8973(3) 0.0515(17) Uani 1 1 d . . .
H9 H 0.0950 1.0656 0.8640 0.062 Uiso 1 1 calc R . .
C10 C 0.0717(2) 1.0010(8) 0.9379(3) 0.0563(18) Uani 1 1 d . . .
H10 H 0.0513 1.0638 0.9321 0.068 Uiso 1 1 calc R . .
C11 C 0.0750(2) 0.9092(9) 0.9863(4) 0.0537(18) Uani 1 1 d . . .
H11 H 0.0572 0.9104 1.0138 0.064 Uiso 1 1 calc R . .
C12 C 0.1049(2) 0.8138(8) 0.9948(3) 0.0496(16) Uani 1 1 d . . .
C13 C 0.1936(2) 0.7376(8) 0.9263(3) 0.0480(16) Uani 1 1 d . . .
C14 C 0.1573(2) 0.9173(8) 0.8663(3) 0.0434(16) Uani 1 1 d . . .
C15 C 0.2203(3) 0.8592(8) 0.8444(4) 0.055(2) Uani 1 1 d . . .
H15A H 0.2453 0.8338 0.8708 0.066 Uiso 1 1 calc R . .
H15B H 0.2216 0.9545 0.8331 0.066 Uiso 1 1 calc R . .
C16 C 0.2127(2) 0.7746(8) 0.7852(3) 0.0508(17) Uani 1 1 d . . .
H16A H 0.2123 0.6792 0.7968 0.061 Uiso 1 1 calc R . .
H16B H 0.1873 0.7979 0.7598 0.061 Uiso 1 1 calc R . .
C17 C 0.2428(2) 0.7967(7) 0.7476(3) 0.0475(16) Uani 1 1 d . . .
C18 C 0.2373(2) 0.8858(7) 0.6973(3) 0.0460(16) Uani 1 1 d . . .
H18 H 0.2136 0.9315 0.6858 0.055 Uiso 1 1 calc R . .
C19 C 0.2661(2) 0.9076(8) 0.6643(3) 0.0465(15) Uani 1 1 d . . .
H19 H 0.2617 0.9682 0.6301 0.056 Uiso 1 1 calc R . .
C20 C 0.30632(19) 0.7618(8) 0.7278(3) 0.0462(15) Uani 1 1 d . . .
H20 H 0.3304 0.7178 0.7385 0.055 Uiso 1 1 calc R . .
C21 C 0.2788(2) 0.7385(7) 0.7624(3) 0.0483(16) Uani 1 1 d . . .
H21 H 0.2844 0.6807 0.7976 0.058 Uiso 1 1 calc R . .
C22 C 0.2857(2) 0.6561(8) 0.5560(3) 0.0473(16) Uani 1 1 d . . .
H22 H 0.2697 0.6718 0.5854 0.057 Uiso 1 1 calc R . .
C23 C 0.2763(2) 0.5558(8) 0.5107(3) 0.0519(17) Uani 1 1 d . . .
H23 H 0.2540 0.5032 0.5095 0.062 Uiso 1 1 calc R . .
C24 C 0.2995(2) 0.5341(7) 0.4682(3) 0.0482(16) Uani 1 1 d . . .
H24 H 0.2938 0.4643 0.4383 0.058 Uiso 1 1 calc R . .
C25 C 0.3315(2) 0.6150(7) 0.4691(3) 0.0461(16) Uani 1 1 d . . .
H25 H 0.3474 0.6027 0.4391 0.055 Uiso 1 1 calc R . .
C26 C 0.33974(19) 0.7129(7) 0.5141(3) 0.0422(14) Uani 1 1 d . . .
C27 C 0.3732(2) 0.8003(7) 0.5205(3) 0.0448(15) Uani 1 1 d . . .
C28 C 0.4017(2) 0.8060(8) 0.4841(3) 0.0492(17) Uani 1 1 d . . .
H28 H 0.3998 0.7512 0.4480 0.059 Uiso 1 1 calc R . .
C29 C 0.4320(3) 0.8897(9) 0.5005(4) 0.0539(19) Uani 1 1 d . . .
H29 H 0.4520 0.8891 0.4772 0.065 Uiso 1 1 calc R . .
C30 C 0.4342(2) 0.9772(9) 0.5514(3) 0.0539(18) Uani 1 1 d . . .
H30 H 0.4548 1.0387 0.5617 0.065 Uiso 1 1 calc R . .
C31 C 0.4052(2) 0.9715(8) 0.5866(3) 0.0478(16) Uani 1 1 d . . .
C32 C 0.4026(2) 1.0473(8) 0.6436(3) 0.0520(17) Uani 1 1 d . . .
C33 C 0.4284(2) 1.1465(8) 0.6682(4) 0.055(2) Uani 1 1 d . . .
H33 H 0.4485 1.1724 0.6475 0.066 Uiso 1 1 calc R . .
C34 C 0.4241(2) 1.2067(9) 0.7240(3) 0.0580(18) Uani 1 1 d . . .
H34 H 0.4417 1.2732 0.7427 0.070 Uiso 1 1 calc R . .
C35 C 0.3935(2) 1.1686(9) 0.7526(4) 0.0559(18) Uani 1 1 d . . .
H35 H 0.3903 1.2091 0.7907 0.067 Uiso 1 1 calc R . .
C36 C 0.3689(2) 1.0737(8) 0.7253(3) 0.0489(16) Uani 1 1 d . . .
H36 H 0.3477 1.0504 0.7440 0.059 Uiso 1 1 calc R . .
N100 N 0.1895(2) 0.3864(6) 0.1427(3) 0.0493(15) Uani 1 1 d . . .
O100 O 0.16115(17) 0.3166(7) 0.1419(2) 0.0649(14) Uani 1 1 d . . .
O101 O 0.20806(18) 0.3819(5) 0.1005(3) 0.0546(14) Uani 1 1 d . . .
O102 O 0.19916(18) 0.4681(6) 0.1865(2) 0.0650(14) Uani 1 1 d . . .
N200 N 0.9799(2) 0.2390(11) 0.3795(3) 0.085(3) Uani 1 1 d D . .
O210 O 0.9454(4) 0.223(3) 0.3801(9) 0.104(6) Uani 0.50 1 d PD A 1
O211 O 0.9647(6) 0.1533(17) 0.4132(8) 0.097(6) Uani 0.50 1 d PD A 2
O201 O 0.9930(2) 0.1865(10) 0.3377(3) 0.093(2) Uani 1 1 d D A .
O202 O 0.9911(3) 0.3474(9) 0.4008(4) 0.102(3) Uani 1 1 d . A .
N101 N 0.1518(2) 0.9430(9) 0.1498(3) 0.073(2) Uani 1 1 d . . .
C100 C 0.1237(2) 0.9556(9) 0.1691(3) 0.0609(19) Uani 1 1 d . . .
C101 C 0.0890(3) 0.9597(12) 0.1933(4) 0.079(3) Uani 1 1 d . . .
H10A H 0.0795 0.8688 0.1965 0.119 Uiso 1 1 calc R . .
H10B H 0.0697 1.0120 0.1650 0.119 Uiso 1 1 calc R . .
H10C H 0.0941 1.0012 0.2349 0.119 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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_publ_flag
N5 Pt1 N4 81.4(2) y
N5 Pt1 N3 177.9(2) y
N4 Pt1 N3 97.5(2) y
N5 Pt1 N6 81.1(2) y
N4 Pt1 N6 162.5(2) y
N3 Pt1 N6 99.9(2) y
C3 N1 C2 117.8(8) ?
C3 N1 C1 124.0(7) ?
C2 N1 C1 113.2(8) ?
C14 N2 C13 123.7(6) ?
C14 N2 C15 118.2(6) ?
C13 N2 C15 118.0(6) ?
C19 N3 C20 119.3(6) ?
C19 N3 Pt1 119.7(5) ?
C20 N3 Pt1 120.8(5) ?
C22 N4 C26 120.5(6) ?
C22 N4 Pt1 127.0(4) ?
C26 N4 Pt1 112.4(4) ?
C31 N5 C27 125.9(6) ?
C31 N5 Pt1 117.4(5) ?
C27 N5 Pt1 116.7(5) ?
C36 N6 C32 119.4(6) ?
C36 N6 Pt1 128.2(5) ?
C32 N6 Pt1 112.4(4) ?
N1 C1 H1A 109.5 ?
N1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
N1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 H2A 109.5 ?
N1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
N1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C4 C3 N1 119.9(7) ?
C4 C3 C12 118.5(6) ?
N1 C3 C12 121.6(7) ?
C3 C4 C5 121.9(7) ?
C3 C4 H4 119.0 ?
C5 C4 H4 119.0 ?
C6 C5 C4 120.4(8) ?
C6 C5 H5 119.8 ?
C4 C5 H5 119.8 ?
C5 C6 C7 119.5(6) ?
C5 C6 C13 118.8(7) ?
C7 C6 C13 121.6(6) ?
C12 C7 C6 121.0(6) ?
C12 C7 C8 119.6(7) ?
C6 C7 C8 119.4(6) ?
C9 C8 C7 120.4(7) ?
C9 C8 C14 121.2(7) ?
C7 C8 C14 118.3(7) ?
C8 C9 C10 119.7(7) ?
C8 C9 H9 120.2 ?
C10 C9 H9 120.2 ?
C11 C10 C9 121.2(7) ?
C11 C10 H10 119.4 ?
C9 C10 H10 119.4 ?
C10 C11 C12 120.0(7) ?
C10 C11 H11 120.0 ?
C12 C11 H11 120.0 ?
C7 C12 C11 119.1(7) ?
C7 C12 C3 118.4(7) ?
C11 C12 C3 122.5(7) ?
O1 C13 N2 119.5(6) ?
O1 C13 C6 124.1(7) ?
N2 C13 C6 116.4(6) ?
O2 C14 N2 120.6(6) ?
O2 C14 C8 119.1(7) ?
N2 C14 C8 120.2(7) ?
N2 C15 C16 109.5(6) ?
N2 C15 H15A 109.8 ?
C16 C15 H15A 109.8 ?
N2 C15 H15B 109.8 ?
C16 C15 H15B 109.8 ?
H15A C15 H15B 108.2 ?
C17 C16 C15 110.8(6) ?
C17 C16 H16A 109.5 ?
C15 C16 H16A 109.5 ?
C17 C16 H16B 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 108.1 ?
C21 C17 C18 115.7(6) ?
C21 C17 C16 122.7(6) ?
C18 C17 C16 121.4(7) ?
C19 C18 C17 120.4(7) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
N3 C19 C18 121.8(7) ?
N3 C19 H19 119.1 ?
C18 C19 H19 119.1 ?
N3 C20 C21 120.9(7) ?
N3 C20 H20 119.6 ?
C21 C20 H20 119.6 ?
C20 C21 C17 121.9(6) ?
C20 C21 H21 119.1 ?
C17 C21 H21 119.1 ?
N4 C22 C23 120.1(6) ?
N4 C22 H22 119.9 ?
C23 C22 H22 119.9 ?
C24 C23 C22 119.7(7) ?
C24 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C23 C24 C25 119.6(7) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C26 C25 C24 119.1(7) ?
C26 C25 H25 120.4 ?
C24 C25 H25 120.4 ?
N4 C26 C25 120.9(6) ?
N4 C26 C27 115.5(6) ?
C25 C26 C27 123.5(6) ?
N5 C27 C28 116.8(7) ?
N5 C27 C26 113.8(6) ?
C28 C27 C26 129.4(6) ?
C29 C28 C27 120.0(7) ?
C29 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C28 C29 C30 120.9(7) ?
C28 C29 H29 119.5 ?
C30 C29 H29 119.5 ?
C31 C30 C29 118.2(7) ?
C31 C30 H30 120.9 ?
C29 C30 H30 120.9 ?
N5 C31 C30 118.1(7) ?
N5 C31 C32 113.9(6) ?
C30 C31 C32 127.9(7) ?
N6 C32 C33 121.6(7) ?
N6 C32 C31 115.1(7) ?
C33 C32 C31 123.2(6) ?
C32 C33 C34 118.1(7) ?
C32 C33 H33 121.0 ?
C34 C33 H33 121.0 ?
C33 C34 C35 119.6(8) ?
C33 C34 H34 120.2 ?
C35 C34 H34 120.2 ?
C36 C35 C34 119.3(7) ?
C36 C35 H35 120.4 ?
C34 C35 H35 120.4 ?
C35 C36 N6 122.0(7) ?
C35 C36 H36 119.0 ?
N6 C36 H36 119.0 ?
O100 N100 O101 121.8(6) ?
O100 N100 O102 119.2(6) ?
O101 N100 O102 119.0(7) ?
O202 N200 O201 121.6(8) ?
O202 N200 O210 111.3(12) ?
O201 N200 O210 118.3(10) ?
O202 N200 O211 120.9(9) ?
O201 N200 O211 113.1(11) ?
O210 N200 O211 52.8(12) ?
N101 C100 C101 175.4(10) ?
C100 C101 H10A 109.5 ?
C100 C101 H10B 109.5 ?
H10A C101 H10B 109.5 ?
C100 C101 H10C 109.5 ?
H10A C101 H10C 109.5 ?
H10B C101 H10C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N5 1.945(7) y
Pt1 N4 2.028(5) y
Pt1 N3 2.034(7) y
Pt1 N6 2.035(6) y
O1 C13 1.210(9) ?
O2 C14 1.263(9) ?
N1 C3 1.402(9) ?
N1 C2 1.472(13) ?
N1 C1 1.526(14) ?
N2 C14 1.358(11) ?
N2 C13 1.411(10) ?
N2 C15 1.495(10) ?
N3 C19 1.333(10) ?
N3 C20 1.341(9) ?
N4 C22 1.344(10) ?
N4 C26 1.360(8) ?
N5 C31 1.328(10) ?
N5 C27 1.346(10) ?
N6 C36 1.353(8) ?
N6 C32 1.360(9) ?
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C3 C4 1.377(11) ?
C3 C12 1.450(11) ?
C4 C5 1.412(11) ?
C4 H4 0.9500 ?
C5 C6 1.361(10) ?
C5 H5 0.9500 ?
C6 C7 1.424(10) ?
C6 C13 1.473(9) ?
C7 C12 1.406(10) ?
C7 C8 1.429(11) ?
C8 C9 1.375(11) ?
C8 C14 1.482(9) ?
C9 C10 1.399(11) ?
C9 H9 0.9500 ?
C10 C11 1.387(12) ?
C10 H10 0.9500 ?
C11 C12 1.413(12) ?
C11 H11 0.9500 ?
C15 C16 1.521(10) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C16 C17 1.483(9) ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
C17 C21 1.384(11) ?
C17 C18 1.397(11) ?
C18 C19 1.374(10) ?
C18 H18 0.9500 ?
C19 H19 0.9500 ?
C20 C21 1.365(9) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C23 1.401(11) ?
C22 H22 0.9500 ?
C23 C24 1.368(10) ?
C23 H23 0.9500 ?
C24 C25 1.393(11) ?
C24 H24 0.9500 ?
C25 C26 1.377(10) ?
C25 H25 0.9500 ?
C26 C27 1.462(10) ?
C27 C28 1.402(9) ?
C28 C29 1.356(12) ?
C28 H28 0.9500 ?
C29 C30 1.402(11) ?
C29 H29 0.9500 ?
C30 C31 1.397(9) ?
C30 H30 0.9500 ?
C31 C32 1.472(10) ?
C32 C33 1.388(12) ?
C33 C34 1.390(11) ?
C33 H33 0.9500 ?
C34 C35 1.405(11) ?
C34 H34 0.9500 ?
C35 C36 1.351(12) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
N100 O100 1.225(9) ?
N100 O101 1.229(9) ?
N100 O102 1.252(8) ?
N200 O202 1.218(11) ?
N200 O201 1.220(9) ?
N200 O210 1.236(12) ?
N200 O211 1.310(14) ?
N101 C100 1.164(11) ?
C100 C101 1.430(13) ?
C101 H10A 0.9800 ?
C101 H10B 0.9800 ?
C101 H10C 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N5 Pt1 N3 C19 -140(6)
N4 Pt1 N3 C19 -82.1(6)
N6 Pt1 N3 C19 98.9(6)
N5 Pt1 N3 C20 34(6)
N4 Pt1 N3 C20 92.6(6)
N6 Pt1 N3 C20 -86.4(6)
N5 Pt1 N4 C22 -179.6(6)
N3 Pt1 N4 C22 2.2(6)
N6 Pt1 N4 C22 178.8(6)
N5 Pt1 N4 C26 2.8(4)
N3 Pt1 N4 C26 -175.4(4)
N6 Pt1 N4 C26 1.2(10)
N4 Pt1 N5 C31 179.6(6)
N3 Pt1 N5 C31 -122(6)
N6 Pt1 N5 C31 -0.9(6)
N4 Pt1 N5 C27 -2.3(5)
N3 Pt1 N5 C27 56(6)
N6 Pt1 N5 C27 177.2(6)
N5 Pt1 N6 C36 179.4(6)
N4 Pt1 N6 C36 -179.0(7)
N3 Pt1 N6 C36 -2.4(6)
N5 Pt1 N6 C32 2.7(5)
N4 Pt1 N6 C32 4.3(10)
N3 Pt1 N6 C32 -179.1(5)
C2 N1 C3 C4 10.2(13)
C1 N1 C3 C4 -142.9(10)
C2 N1 C3 C12 -169.1(8)
C1 N1 C3 C12 37.8(14)
N1 C3 C4 C5 175.0(8)
C12 C3 C4 C5 -5.7(12)
C3 C4 C5 C6 1.9(13)
C4 C5 C6 C7 1.8(11)
C4 C5 C6 C13 177.8(7)
C5 C6 C7 C12 -1.5(10)
C13 C6 C7 C12 -177.4(7)
C5 C6 C7 C8 175.5(7)
C13 C6 C7 C8 -0.3(10)
C12 C7 C8 C9 0.8(11)
C6 C7 C8 C9 -176.3(7)
C12 C7 C8 C14 178.2(6)
C6 C7 C8 C14 1.1(10)
C7 C8 C9 C10 1.0(11)
C14 C8 C9 C10 -176.4(7)
C8 C9 C10 C11 -0.9(12)
C9 C10 C11 C12 -1.0(13)
C6 C7 C12 C11 174.5(7)
C8 C7 C12 C11 -2.6(11)
C6 C7 C12 C3 -2.3(10)
C8 C7 C12 C3 -179.4(7)
C10 C11 C12 C7 2.7(12)
C10 C11 C12 C3 179.3(8)
C4 C3 C12 C7 5.8(11)
N1 C3 C12 C7 -174.9(8)
C4 C3 C12 C11 -170.8(8)
N1 C3 C12 C11 8.5(12)
C14 N2 C13 O1 172.5(7)
C15 N2 C13 O1 -7.2(10)
C14 N2 C13 C6 -7.4(10)
C15 N2 C13 C6 172.9(6)
C5 C6 C13 O1 7.4(11)
C7 C6 C13 O1 -176.8(7)
C5 C6 C13 N2 -172.7(7)
C7 C6 C13 N2 3.1(9)
C13 N2 C14 O2 -175.9(6)
C15 N2 C14 O2 3.8(10)
C13 N2 C14 C8 8.5(10)
C15 N2 C14 C8 -171.8(6)
C9 C8 C14 O2 -3.3(10)
C7 C8 C14 O2 179.3(6)
C9 C8 C14 N2 172.3(7)
C7 C8 C14 N2 -5.0(10)
C14 N2 C15 C16 -88.3(8)
C13 N2 C15 C16 91.4(8)
N2 C15 C16 C17 178.0(6)
C15 C16 C17 C21 78.5(9)
C15 C16 C17 C18 -96.9(8)
C21 C17 C18 C19 2.3(10)
C16 C17 C18 C19 178.0(7)
C20 N3 C19 C18 -0.9(11)
Pt1 N3 C19 C18 173.9(6)
C17 C18 C19 N3 -0.3(12)
C19 N3 C20 C21 0.0(11)
Pt1 N3 C20 C21 -174.7(6)
N3 C20 C21 C17 2.2(11)
C18 C17 C21 C20 -3.2(10)
C16 C17 C21 C20 -178.9(7)
C26 N4 C22 C23 3.1(10)
Pt1 N4 C22 C23 -174.3(5)
N4 C22 C23 C24 -0.3(11)
C22 C23 C24 C25 -2.2(11)
C23 C24 C25 C26 1.9(10)
C22 N4 C26 C25 -3.4(9)
Pt1 N4 C26 C25 174.4(5)
C22 N4 C26 C27 179.3(6)
Pt1 N4 C26 C27 -3.0(7)
C24 C25 C26 N4 0.9(10)
C24 C25 C26 C27 178.0(6)
C31 N5 C27 C28 1.2(11)
Pt1 N5 C27 C28 -176.7(5)
C31 N5 C27 C26 179.3(7)
Pt1 N5 C27 C26 1.3(8)
N4 C26 C27 N5 1.2(9)
C25 C26 C27 N5 -176.1(6)
N4 C26 C27 C28 178.9(7)
C25 C26 C27 C28 1.7(11)
N5 C27 C28 C29 1.8(11)
C26 C27 C28 C29 -175.9(7)
C27 C28 C29 C30 -3.9(12)
C28 C29 C30 C31 2.9(13)
C27 N5 C31 C30 -2.1(11)
Pt1 N5 C31 C30 175.8(6)
C27 N5 C31 C32 -178.9(7)
Pt1 N5 C31 C32 -0.9(9)
C29 C30 C31 N5 0.0(11)
C29 C30 C31 C32 176.2(8)
C36 N6 C32 C33 0.7(11)
Pt1 N6 C32 C33 177.7(6)
C36 N6 C32 C31 179.1(6)
Pt1 N6 C32 C31 -3.9(8)
N5 C31 C32 N6 3.3(10)
C30 C31 C32 N6 -173.1(7)
N5 C31 C32 C33 -178.3(7)
C30 C31 C32 C33 5.3(13)
N6 C32 C33 C34 1.4(12)
C31 C32 C33 C34 -176.9(8)
C32 C33 C34 C35 -1.7(13)
C33 C34 C35 C36 0.1(13)
C34 C35 C36 N6 2.1(13)
C32 N6 C36 C35 -2.4(11)
Pt1 N6 C36 C35 -178.9(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
_platon_squeeze_void_content
1 0.000 -0.263 0.250 163 47 ' '
2 0.000 0.263 0.750 163 47 ' '
3 0.500 0.237 0.250 163 47 ' '
4 0.500 -0.237 0.750 163 47 ' '
