#------------------------------------------------------------------------------
#$Date: 2025-03-25 01:13:00 +0200 (Tue, 25 Mar 2025) $
#$Revision: 298567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574215.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_1574215
loop_
_publ_author_name
'Gearing, Hayden'
'Cziferszky, Monika'
'Söhnel, Tilo'
'Wright, Leonard James'
'Crowley, James D.'
'Hartinger, Christian'
_publ_section_title
;
 Pd(μ-L)4Pt vs. Pd(μ-L)4RuCl2: Chlorido Ancillary Ligands as Defining
 Factors in the Host-Guest Interactions of M(μ-L)4M′
 Heterodimetallic Supramolecular Architectures
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC00209E
_journal_year                    2025
_chemical_formula_moiety         'C100 H80 N16 O4 Pd Pt, 4[(C3H7NOH)BF4]'
_chemical_formula_sum            'C112 H112 B4 F16 N20 O8 Pd Pt'
_chemical_formula_weight         2514.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-03-08 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.68300(10)
_cell_length_b                   23.8429(2)
_cell_length_c                   28.0717(4)
_cell_measurement_reflns_used    40264
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      3.7130
_cell_volume                     6394.19(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  31.00   0.50    1.00    --  -47.23  38.00 -30.00  148
  2  ω    -50.00 -12.00   0.50    5.00    --  -90.25  45.00 -90.00   76
  3  ω    -50.00 -24.00   0.50    5.00    --  -90.25  45.00 -60.00   52
  4  ω    -49.00 -14.00   0.50    5.00    --  -90.25  77.00   0.00   70
  5  ω    -62.00  24.00   0.50    1.00    --  -47.23  99.00  -2.00  172
  6  ω    -27.00   1.00   0.50    1.00    --   47.23 -19.00 -30.00   56
  7  ω     29.00  63.00   0.50    1.00    --   47.23 -99.00-109.00   68
  8  ω     55.00 105.00   0.50    5.00    --  100.91 -99.00-109.00  100
  9  ω     82.00 108.00   0.50    5.00    --  100.91-111.00 -30.00   52
 10  ω     51.00 103.00   0.50    5.00    --  100.91 -95.00-150.00  104
 11  ω     59.00 107.00   0.50    5.00    --  100.91-111.00-180.00   96
 12  ω     48.00  98.00   0.50    5.00    --  100.91 -95.00-180.00  100
 13  ω     26.00  99.00   0.50    5.00    --  100.91 -77.00-120.00  146
 14  ω     31.00 105.00   0.50    5.00    --  100.91-111.00  30.00  148
 15  ω     42.00  83.00   0.50    5.00    --  100.91 -77.00  60.00   82
 16  ω     27.00  58.00   0.50    5.00    --  100.91-111.00 -30.00   62
 17  ω     23.00 106.00   0.50    5.00    --  100.91 -95.00 -30.00  166
 18  ω     23.00  48.00   0.50    5.00    --  100.91-111.00-180.00   50
 19  ω     24.00  49.00   0.50    5.00    --  100.91 -45.00-120.00   50
 20  ω    106.00 161.00   0.50    5.00    --  100.91  45.00-180.00  110
 21  ω    104.00 173.00   0.50    5.00    --  100.91 111.00-180.00  138
 22  ω    125.00 155.00   0.50    5.00    --  100.91  77.00 -60.00   60
 23  ω    123.00 150.00   0.50    5.00    --  100.91  99.00  -2.00   54
 24  ω    102.00 161.00   0.50    5.00    --  100.91 111.00  90.00  118
 25  ω     82.00 177.00   0.50    5.00    --  100.91  45.00  90.00  190
 26  ω     75.00 115.00   0.50    5.00    --  100.91  77.00 -60.00   80
 27  ω     65.00 101.00   0.50    5.00    --  100.91 178.00 -60.00   72
 28  ω     23.00  51.00   0.50    5.00    --  100.91 -45.00 150.00   56
 29  ω     29.00  67.00   0.50    5.00    --  100.91 -61.00 120.00   76
 30  ω     30.00  58.00   0.50    5.00    --  100.91 -95.00  60.00   56
 31  ω   -116.00 -21.00   0.50    1.00    --  -47.23 -77.00-150.00  190
 32  ω   -103.00 -68.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
 33  ω   -135.00-100.00   0.50    5.00    --  -90.25 -99.00-109.00   70
 34  ω   -124.00 -76.00   0.50    1.00    --  -47.23-125.00  30.00   96
 35  ω   -116.00 -91.00   0.50    1.00    --  -47.23-125.00 120.00   50
 36  ω   -122.00 -73.00   0.50    1.00    --  -47.23-125.00  60.00   98
 37  ω   -135.00 -89.00   0.50    5.00    --  -90.25 -61.00 120.00   92
 38  ω   -116.00 -66.00   0.50    5.00    --  -90.25 -15.00 120.00  100
 39  ω    -65.00 -33.00   0.50    5.00    --  -90.25  99.00  -2.00   64
 40  ω    -64.00 -39.00   0.50    5.00    --  -90.25  61.00 -60.00   50
 41  ω   -161.00-131.00   0.50    5.00    --  -90.25 -15.00 120.00   60
 42  ω   -166.00 -69.00   0.50    5.00    --  -90.25 -77.00 -30.00  194
 43  ω   -161.00-126.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1092995000
_diffrn_orient_matrix_UB_12      -0.0215904000
_diffrn_orient_matrix_UB_13      0.0298272000
_diffrn_orient_matrix_UB_21      -0.1170310000
_diffrn_orient_matrix_UB_22      0.0102939000
_diffrn_orient_matrix_UB_23      -0.0432992000
_diffrn_orient_matrix_UB_31      0.0191810000
_diffrn_orient_matrix_UB_32      -0.0600265000
_diffrn_orient_matrix_UB_33      -0.0181084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         3.691
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11986
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+8.3176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10065
_reflns_number_total             11986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00209e2.cif
_cod_data_source_block           hage_128_2mon
_cod_database_code               1574215
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C100H80N16O4PdPtB4F16
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.545
_diffrn_oxdiff_digest_hkl
;
017f6138be8307b1046f11a7489391e989a4ab
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{Pt1, Pd1}
{C26, C26A}
{C52, C52A}
{C13, C13A}
{C39, C39A}
3. Restrained distances
 C39-H39A = C39-H39B = C39A-H39C = C39A-H39D
 0.97 with sigma of 0.001
 H39A-H39B = H39C-H39D
 1.584 with sigma of 0.001
 C13-H13A = C13-H13B = C13A-H13C = C13A-H13D
 0.97 with sigma of 0.001
 H13A-H13B = H13C-H13D
 1.584 with sigma of 0.001
 C23-C26 \\sim C23A-C26A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18
 with sigma of 0.02
 C10-C13 \\sim C10A-C13A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 C49-C52 \\sim C49A-C52A
 with sigma of 0.01
 Pt1-N14 \\sim Pt1-N14A
 with sigma of 0.02
 Pt1-N9 \\sim Pt1-N9A
 with sigma of 0.02
 Pt1-N5 \\sim Pt1-N5A
 with sigma of 0.02
 C45A-O4 \\sim C19A-O3 \\sim C32-O2 \\sim C6-O1
 with sigma of 0.02
 N6-C33 \\sim N2-C7 \\sim N8A-C46A \\sim N4A-C20A
 with sigma of 0.02
 C45A-N8A \\sim C19A-N4A \\sim C32-N6 \\sim C6-N2
 with sigma of 0.02
 C45-C41 \\sim C18-C19 \\sim C28A-C32A \\sim C5A-C6A
 with sigma of 0.02
 N4-C19 \\sim N8-C46 \\sim N2A-C7A \\sim N6A-C33A
 with sigma of 0.02
 N4-C19 \\sim N8-C45 \\sim N2A-C6A \\sim N6A-C32A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N9 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.01 within 2A
N5 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.01 within 2A
N7 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N14 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C46 \\sim C47 \\sim C48 \\sim C48 \\sim C50 \\sim C51: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N2 \\sim N4 \\sim N6 \\sim N8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.005 within 2A
C19 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
C6 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.4
Uanis(Pt1) = Uanis(Pd1)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(N2) = Uanis(N2A)
Uanis(N9) = Uanis(N9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(N14) = Uanis(N14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C19) = Uanis(C19A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C48) = Uanis(C48A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(N5) = Uanis(N5A)
Uanis(N6) = Uanis(N6A)
Uanis(N7) = Uanis(N7A)
Uanis(N8) = Uanis(N8A)
Uanis(C32) = Uanis(C32A)
5. Others
 Fixed Sof: Pt1(0.5) Pd1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N2(0.5) H2(0.5)
 N2A(0.5) N4(0.5) N4A(0.5) H4A(0.5) N5(0.5) C27(0.5) H27(0.5) C28(0.5) C29(0.5)
 H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) N5A(0.5) C27A(0.5) H27A(0.5)
 C28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) N6(0.5)
 H6(0.5) N6A(0.5) N7(0.5) N7A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) C42A(0.5)
 H42A(0.5) C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) N8(0.5) N8A(0.5) H8A(0.5)
 N9(0.5) C2(0.5) H2A(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C1(0.5)
 H1(0.5) N9A(0.5) C2A(0.5) H2AA(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4AA(0.5)
 C5A(0.5) C1A(0.5) H1A(0.5) C6(0.5) C6A(0.5) H6A(0.5) C7(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C7A(0.5) C8A(0.5)
 H8AA(0.5) C9A(0.5) H9A(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5)
 C13(0.25) H13A(0.25) H13B(0.25) C13A(0.25) H13C(0.25) H13D(0.25) C14(0.5)
 H14(0.5) N14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C18(0.5) C14A(0.5) H14A(0.5) N14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5)
 C17A(0.5) H17A(0.5) C18A(0.5) C19(0.5) H19(0.5) C19A(0.5) C20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5)
 C20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) C24A(0.5)
 H24A(0.5) C25A(0.5) H25A(0.5) C26(0.25) H26A(0.25) H26B(0.25) C26A(0.25)
 H26C(0.25) H26D(0.25) C32(0.5) C32A(0.5) H32A(0.5) C33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C33A(0.5)
 C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39(0.25) H39A(0.25) H39B(0.25) C39A(0.25) H39C(0.25)
 H39D(0.25) C40(0.5) H40(0.5) C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45(0.5) C45A(0.5) C46(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48(0.5) C49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C46A(0.5)
 C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5) C50A(0.5) H50A(0.5)
 C51A(0.5) H51A(0.5) C52(0.25) H52A(0.25) H52B(0.25) C52A(0.25) H52C(0.25)
 H52D(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26A(H26C,H26D), C52(H52A,H52B), C52A(H52C,H52D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4A(H4A), C27(H27), C29(H29), C30(H30), C31(H31), C27A(H27A),
 C29A(H29A), C30A(H30A), C31A(H31A), N6(H6), C40A(H40A), C42A(H42A), C43A(H43A),
  C44A(H44A), N8A(H8A), C2(H2A), C3(H3), C4(H4), C1(H1), C2A(H2AA), C3A(H3A),
 C4A(H4AA), C1A(H1A), C6A(H6A), C8(H8), C9(H9), C11(H11), C12(H12), C8A(H8AA),
 C9A(H9A), C11A(H11A), C12A(H12A), C14(H14), C15(H15), C16(H16), C17(H17),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A), C32A(H32A),
  C34(H34), C35(H35), C37(H37), C38(H38), C34A(H34A), C35A(H35A), C37A(H37A),
 C38A(H38A), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C50(H50), C51(H51), C47A(H47A), C48A(H48A), C50A(H50A), C51A(H51A)
6.c Fitted hexagon refined as free rotating group:
 N5(C27,C28,C29,C30,C31), N5A(C27A,C28A,C29A,C30A,C31A), N7A(C40A,C41A,C42A,
 C43A,C44A), N9(C2,C3,C4,C5,C1), N9A(C2A,C3A,C4A,C5A,C1A), C7(C8,C9,C10,C11,
 C12), C7A(C8A,C9A,C10A,C11A,C12A), C14(N14,C15,C16,C17,C18), C14A(N14A,C15A,
 C16A,C17A,C18A), C20(C21,C22,C23,C24,C25), C20A(C21A,C22A,C23A,C24A,C25A),
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A), C46(C47,C48,C49,C50,
 C51), C46A(C47A,C48A,C49A,C50A,C51A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.19083(2) 0.57471(2) 0.24443(2) 0.04279(9) Uani 0.5 1 d D . P . .
Pd1 Pd 0.19083(2) 0.57471(2) 0.24443(2) 0.04279(9) Uani 0.5 1 d . . P . .
O1 O 0.2768(6) 0.4258(3) 0.3904(2) 0.0539(15) Uani 0.5 1 d D . P A 2
O2 O -0.1640(7) 0.4869(3) 0.0373(2) 0.0644(18) Uani 0.5 1 d D . P B 2
O3 O -0.4101(6) 0.5008(3) 0.3039(2) 0.0554(16) Uani 0.5 1 d D . P B 2
O4 O 0.7905(7) 0.5030(4) 0.1800(3) 0.080(2) Uani 0.5 1 d D . P B 2
N2 N 0.488(2) 0.4485(8) 0.4337(5) 0.063(3) Uani 0.5 1 d D . P A 2
H2 H 0.553117 0.473386 0.437166 0.076 Uiso 0.5 1 calc R U P A 2
N2A N 0.506(2) 0.4548(8) 0.4490(5) 0.063(3) Uani 0.5 1 d D . P B 1
N4 N -0.3550(8) 0.4617(4) 0.3171(3) 0.0521(18) Uani 0.5 1 d D . P B 1
N4A N -0.2311(8) 0.4387(3) 0.3111(3) 0.0454(19) Uani 0.5 1 d D . P B 2
H4A H -0.145702 0.434254 0.307053 0.054 Uiso 0.5 1 calc R U P B 2
N5 N 0.0750(17) 0.5779(6) 0.1763(3) 0.0467(7) Uani 0.5 1 d DG U P B 2
C27 C 0.0598(15) 0.5345(5) 0.1428(4) 0.0465(8) Uani 0.5 1 d G U P B 2
H27 H 0.109078 0.501179 0.149814 0.056 Uiso 0.5 1 calc R U P B 2
C28 C -0.0291(12) 0.5407(3) 0.0990(3) 0.0476(9) Uani 0.5 1 d G U P B 2
C29 C -0.1027(10) 0.5904(4) 0.0886(3) 0.0492(10) Uani 0.5 1 d G U P B 2
H29 H -0.162152 0.594622 0.059249 0.059 Uiso 0.5 1 calc R U P B 2
C30 C -0.0875(13) 0.6339(4) 0.1220(3) 0.0499(10) Uani 0.5 1 d G U P B 2
H30 H -0.136733 0.667200 0.115041 0.060 Uiso 0.5 1 calc R U P B 2
C31 C 0.0014(16) 0.6277(5) 0.1659(3) 0.0490(9) Uani 0.5 1 d G U P B 2
H31 H 0.011592 0.656769 0.188221 0.059 Uiso 0.5 1 calc R U P B 2
N5A N 0.0760(17) 0.5796(6) 0.1783(3) 0.0467(7) Uani 0.5 1 d DG . P B 1
C27A C 0.0680(15) 0.5313(5) 0.1503(3) 0.0465(8) Uani 0.5 1 d G . P B 1
H27A H 0.114684 0.498944 0.162538 0.056 Uiso 0.5 1 calc R U P B 1
C28A C -0.0097(13) 0.5312(3) 0.1041(3) 0.0476(9) Uani 0.5 1 d DG . P B 1
C29A C -0.0794(11) 0.5795(4) 0.0858(2) 0.0492(10) Uani 0.5 1 d G . P B 1
H29A H -0.131402 0.579490 0.054905 0.059 Uiso 0.5 1 calc R U P B 1
C30A C -0.0714(13) 0.6279(3) 0.1138(3) 0.0499(10) Uani 0.5 1 d G . P B 1
H30A H -0.118076 0.660192 0.101603 0.060 Uiso 0.5 1 calc R U P B 1
C31A C 0.0063(16) 0.6279(5) 0.1600(3) 0.0490(9) Uani 0.5 1 d G . P B 1
H31A H 0.011631 0.660272 0.178768 0.059 Uiso 0.5 1 calc R U P B 1
N6 N 0.051(2) 0.4575(5) 0.0701(7) 0.057(3) Uani 0.5 1 d D . P B 2
H6 H 0.123475 0.468207 0.089857 0.069 Uiso 0.5 1 calc R U P B 2
N6A N 0.075(2) 0.4421(5) 0.0776(7) 0.057(3) Uani 0.5 1 d D . P B 1
N7 N 0.3741(15) 0.5766(7) 0.2175(9) 0.0498(13) Uani 0.5 1 d . U P B 1
N7A N 0.3661(13) 0.5793(6) 0.2138(8) 0.0498(13) Uani 0.5 1 d G . P B 2
C40A C 0.4485(14) 0.5340(4) 0.2049(7) 0.0515(17) Uani 0.5 1 d G . P B 2
H40A H 0.418763 0.497632 0.209422 0.062 Uiso 0.5 1 calc R U P B 2
C41A C 0.5755(11) 0.5432(3) 0.1891(5) 0.054(2) Uani 0.5 1 d G . P B 2
C42A C 0.6201(9) 0.5976(4) 0.1823(4) 0.062(2) Uani 0.5 1 d G . P B 2
H42A H 0.705017 0.603661 0.171763 0.074 Uiso 0.5 1 calc R U P B 2
C43A C 0.5376(12) 0.6429(3) 0.1912(4) 0.065(2) Uani 0.5 1 d G . P B 2
H43A H 0.567363 0.679252 0.186680 0.078 Uiso 0.5 1 calc R U P B 2
C44A C 0.4106(12) 0.6337(5) 0.2070(6) 0.060(2) Uani 0.5 1 d G . P B 2
H44A H 0.355407 0.664034 0.212967 0.072 Uiso 0.5 1 calc R U P B 2
N8 N 0.7038(9) 0.4567(4) 0.1577(4) 0.071(2) Uani 0.5 1 d D . P B 1
N8A N 0.5977(15) 0.4488(5) 0.1652(5) 0.071(2) Uani 0.5 1 d D . P B 2
H8A H 0.509971 0.448158 0.167149 0.085 Uiso 0.5 1 calc R U P B 2
N9 N 0.3062(11) 0.5698(6) 0.3095(3) 0.0453(7) Uani 0.5 1 d DG U P A 2
C2 C 0.3849(10) 0.6143(4) 0.3314(4) 0.0473(9) Uani 0.5 1 d G U P A 2
H2A H 0.384472 0.648598 0.315619 0.057 Uiso 0.5 1 calc R U P A 2
C3 C 0.4641(9) 0.6076(3) 0.3770(4) 0.0484(10) Uani 0.5 1 d G U P A 2
H3 H 0.516777 0.637354 0.391703 0.058 Uiso 0.5 1 calc R U P A 2
C4 C 0.4647(10) 0.5564(3) 0.4007(3) 0.0477(10) Uani 0.5 1 d G U P A 2
H4 H 0.517729 0.551843 0.431192 0.057 Uiso 0.5 1 calc R U P A 2
C5 C 0.3860(12) 0.5119(3) 0.3788(4) 0.0465(9) Uani 0.5 1 d G U P A 2
C1 C 0.3067(12) 0.5186(5) 0.3332(4) 0.0462(8) Uani 0.5 1 d G U P A 2
H1 H 0.254067 0.488820 0.318514 0.055 Uiso 0.5 1 calc R U P A 2
N9A N 0.3005(11) 0.5695(6) 0.3105(3) 0.0453(7) Uani 0.5 1 d DG . P B 1
C2A C 0.3572(10) 0.6195(4) 0.3305(4) 0.0473(9) Uani 0.5 1 d G . P B 1
H2AA H 0.341631 0.652744 0.313138 0.057 Uiso 0.5 1 calc R U P B 1
C3A C 0.4370(9) 0.6197(3) 0.3763(4) 0.0484(10) Uani 0.5 1 d G . P B 1
H3A H 0.474940 0.653058 0.389716 0.058 Uiso 0.5 1 calc R U P B 1
C4A C 0.4602(10) 0.5699(3) 0.4023(3) 0.0477(10) Uani 0.5 1 d G . P B 1
H4AA H 0.513662 0.570048 0.432950 0.057 Uiso 0.5 1 calc R U P B 1
C5A C 0.4036(12) 0.5200(3) 0.3823(4) 0.0465(9) Uani 0.5 1 d DG . P B 1
C1A C 0.3237(13) 0.5198(5) 0.3364(4) 0.0462(8) Uani 0.5 1 d G . P B 1
H1A H 0.285766 0.486407 0.323030 0.055 Uiso 0.5 1 calc R U P B 1
C6 C 0.3762(12) 0.4564(7) 0.4015(6) 0.044(3) Uani 0.5 1 d D U P A 2
C6A C 0.4229(13) 0.4650(7) 0.4088(6) 0.044(3) Uani 0.5 1 d D . P B 1
H6A H 0.369605 0.435043 0.394773 0.053 Uiso 0.5 1 calc R U P B 1
C7 C 0.5053(16) 0.3969(4) 0.4647(4) 0.0561(17) Uani 0.5 1 d DG U P A 2
C8 C 0.3882(14) 0.3726(7) 0.4790(6) 0.0580(16) Uani 0.5 1 d G U P A 2
H8 H 0.299957 0.387874 0.468854 0.070 Uiso 0.5 1 calc R U P A 2
C9 C 0.4030(17) 0.3254(7) 0.5085(6) 0.051(2) Uani 0.5 1 d G U P A 2
H9 H 0.324654 0.309169 0.518106 0.061 Uiso 0.5 1 calc R U P A 2
C10 C 0.535(2) 0.3026(4) 0.5238(4) 0.0541(14) Uani 0.5 1 d DG U P A 2
C11 C 0.6520(15) 0.3270(4) 0.5095(4) 0.055(2) Uani 0.5 1 d G U P A 2
H11 H 0.740297 0.311687 0.519634 0.066 Uiso 0.5 1 calc R U P A 2
C12 C 0.6372(14) 0.3741(4) 0.4799(3) 0.054(2) Uani 0.5 1 d G U P A 2
H12 H 0.715603 0.390393 0.470382 0.065 Uiso 0.5 1 calc R U P A 2
C7A C 0.5121(16) 0.4056(4) 0.4724(4) 0.0561(17) Uani 0.5 1 d DG . P B 1
C8A C 0.3981(13) 0.3706(6) 0.4739(6) 0.0580(16) Uani 0.5 1 d G . P B 1
H8AA H 0.309912 0.380769 0.457823 0.070 Uiso 0.5 1 calc R U P B 1
C9A C 0.4158(17) 0.3204(6) 0.4994(6) 0.051(2) Uani 0.5 1 d G . P B 1
H9A H 0.339433 0.297032 0.500360 0.061 Uiso 0.5 1 calc R U P B 1
C10A C 0.548(2) 0.3052(4) 0.5233(4) 0.0541(14) Uani 0.5 1 d DG . P B 1
C11A C 0.6616(16) 0.3402(5) 0.5218(4) 0.055(2) Uani 0.5 1 d G . P B 1
H11A H 0.749726 0.330024 0.537880 0.066 Uiso 0.5 1 calc R U P B 1
C12A C 0.6439(14) 0.3904(4) 0.4963(3) 0.054(2) Uani 0.5 1 d G . P B 1
H12A H 0.720209 0.413761 0.495342 0.065 Uiso 0.5 1 calc R U P B 1
C13 C 0.5569(8) 0.250000 0.5535(2) 0.0606(17) Uani 0.5 2 d DS T P A 2
H13A H 0.6463(15) 0.250000 0.5750(9) 0.073 Uiso 0.5 2 d DS U P C 2
H13B H 0.482(2) 0.250000 0.5725(9) 0.073 Uiso 0.5 2 d DS U P D 2
C13A C 0.5569(8) 0.250000 0.5535(2) 0.0606(17) Uani 0.5 2 d DS T P B 1
H13C H 0.6463(15) 0.250000 0.5750(9) 0.073 Uiso 0.5 2 d DS U P E 1
H13D H 0.482(2) 0.250000 0.5725(9) 0.073 Uiso 0.5 2 d DS U P F 1
C14 C -0.0490(14) 0.5282(5) 0.2768(7) 0.037(2) Uani 0.5 1 d G U P B 1
H14 H -0.006238 0.495710 0.268030 0.044 Uiso 0.5 1 calc R U P B 1
N14 N 0.0087(13) 0.5803(6) 0.2697(7) 0.0370(16) Uani 0.5 1 d DG U P B 1
C15 C -0.0552(13) 0.6289(5) 0.2827(8) 0.0458(19) Uani 0.5 1 d G U P B 1
H15 H -0.016648 0.663738 0.277959 0.055 Uiso 0.5 1 calc R U P B 1
C16 C -0.1768(12) 0.6253(4) 0.3029(7) 0.052(2) Uani 0.5 1 d G U P B 1
H16 H -0.219547 0.657805 0.311677 0.063 Uiso 0.5 1 calc R U P B 1
C17 C -0.2345(11) 0.5732(4) 0.3101(6) 0.052(2) Uani 0.5 1 d G U P B 1
H17 H -0.315794 0.570826 0.323572 0.062 Uiso 0.5 1 calc R U P B 1
C18 C -0.1706(13) 0.5246(4) 0.2970(7) 0.043(2) Uani 0.5 1 d DG U P B 1
C14A C -0.0712(15) 0.5267(5) 0.2815(7) 0.046(3) Uani 0.5 1 d G . P B 2
H14A H -0.046353 0.490037 0.275493 0.055 Uiso 0.5 1 calc R U P B 2
N14A N 0.0169(13) 0.5708(6) 0.2742(8) 0.0370(16) Uani 0.5 1 d DG . P B 2
C15A C -0.0203(12) 0.6256(5) 0.2832(8) 0.0458(19) Uani 0.5 1 d G . P B 2
H15A H 0.038638 0.655078 0.278289 0.055 Uiso 0.5 1 calc R U P B 2
C16A C -0.1457(12) 0.6363(4) 0.2996(7) 0.052(2) Uani 0.5 1 d G . P B 2
H16A H -0.170544 0.673025 0.305638 0.063 Uiso 0.5 1 calc R U P B 2
C17A C -0.2338(11) 0.5923(4) 0.3070(6) 0.052(2) Uani 0.5 1 d G . P B 2
H17A H -0.317633 0.599478 0.317914 0.062 Uiso 0.5 1 calc R U P B 2
C18A C -0.1966(12) 0.5375(4) 0.2979(7) 0.043(2) Uani 0.5 1 d G . P B 2
C19 C -0.2277(13) 0.4690(5) 0.3110(4) 0.051(2) Uani 0.5 1 d D . P B 1
H19 H -0.167267 0.438395 0.315345 0.062 Uiso 0.5 1 calc R U P B 1
C19A C -0.2882(11) 0.4892(5) 0.3038(4) 0.051(2) Uani 0.5 1 d D . P B 2
C20 C -0.3927(6) 0.4089(2) 0.3318(2) 0.0483(13) Uani 0.5 1 d G U P B 1
C21 C -0.5174(6) 0.3853(3) 0.3090(2) 0.0610(18) Uani 0.5 1 d G U P B 1
H21 H -0.571507 0.403970 0.283414 0.073 Uiso 0.5 1 calc R U P B 1
C22 C -0.5612(6) 0.3339(3) 0.3244(3) 0.0591(18) Uani 0.5 1 d G U P B 1
H22 H -0.644617 0.318090 0.309144 0.071 Uiso 0.5 1 calc R U P B 1
C23 C -0.4803(8) 0.3060(2) 0.3626(3) 0.0484(17) Uani 0.5 1 d DG U P B 1
C24 C -0.3556(7) 0.3296(3) 0.3854(3) 0.0572(18) Uani 0.5 1 d G U P B 1
H24 H -0.301500 0.310970 0.411020 0.069 Uiso 0.5 1 calc R U P B 1
C25 C -0.3118(6) 0.3811(3) 0.3700(2) 0.0608(16) Uani 0.5 1 d G U P B 1
H25 H -0.228386 0.396849 0.385290 0.073 Uiso 0.5 1 calc R U P B 1
C20A C -0.3056(6) 0.3909(2) 0.3257(2) 0.0483(13) Uani 0.5 1 d DG . P B 2
C21A C -0.4454(6) 0.3815(3) 0.3067(2) 0.0610(18) Uani 0.5 1 d G . P B 2
H21A H -0.491887 0.405627 0.283415 0.073 Uiso 0.5 1 calc R U P B 2
C22A C -0.5158(5) 0.3361(3) 0.3225(3) 0.0591(18) Uani 0.5 1 d G . P B 2
H22A H -0.609339 0.329801 0.309743 0.071 Uiso 0.5 1 calc R U P B 2
C23A C -0.4464(7) 0.3000(3) 0.3573(3) 0.0484(17) Uani 0.5 1 d DG . P B 2
C24A C -0.3065(7) 0.3093(3) 0.3763(3) 0.0572(18) Uani 0.5 1 d G . P B 2
H24A H -0.260076 0.285214 0.399592 0.069 Uiso 0.5 1 calc R U P B 2
C25A C -0.2362(5) 0.3548(3) 0.3605(2) 0.0608(16) Uani 0.5 1 d G . P B 2
H25A H -0.142621 0.361040 0.373264 0.073 Uiso 0.5 1 calc R U P B 2
C26 C -0.5243(7) 0.250000 0.3779(3) 0.0657(19) Uani 0.5 2 d DS T P B 1
H26A H -0.501808 0.249999 0.412866 0.079 Uiso 0.5 2 calc R U P B 1
H26B H -0.625720 0.250000 0.370298 0.079 Uiso 0.5 2 calc R U P B 1
C26A C -0.5243(7) 0.250000 0.3779(3) 0.0657(19) Uani 0.5 2 d DS T P B 2
H26C H -0.623821 0.250000 0.365396 0.079 Uiso 0.5 2 calc R U P B 2
H26D H -0.509943 0.250001 0.412921 0.079 Uiso 0.5 2 calc R U P B 2
C32 C -0.054(3) 0.4920(12) 0.0656(13) 0.059(4) Uani 0.5 1 d D . P B 2
C32A C -0.014(3) 0.4829(11) 0.0693(12) 0.059(4) Uani 0.5 1 d D . P B 1
H32A H -0.080801 0.482344 0.041495 0.071 Uiso 0.5 1 calc R U P B 1
C33 C 0.067(3) 0.4007(5) 0.0458(5) 0.0642(14) Uani 0.5 1 d DG U P B 2
C34 C 0.198(2) 0.3800(7) 0.0398(6) 0.059(2) Uani 0.5 1 d G U P B 2
H34 H 0.278744 0.398752 0.053519 0.071 Uiso 0.5 1 calc R U P B 2
C35 C 0.207(2) 0.3314(7) 0.0131(6) 0.056(3) Uani 0.5 1 d G U P B 2
H35 H 0.294014 0.317623 0.009046 0.068 Uiso 0.5 1 calc R U P B 2
C36 C 0.086(3) 0.3035(5) -0.0075(6) 0.0593(13) Uani 0.5 1 d DG U P B 2
C37 C -0.044(2) 0.3241(6) -0.0014(5) 0.058(2) Uani 0.5 1 d G U P B 2
H37 H -0.125497 0.305413 -0.015154 0.070 Uiso 0.5 1 calc R U P B 2
C38 C -0.054(2) 0.3727(7) 0.0253(5) 0.061(2) Uani 0.5 1 d G U P B 2
H38 H -0.140770 0.386542 0.029319 0.074 Uiso 0.5 1 calc R U P B 2
C33A C 0.060(3) 0.4011(5) 0.0436(5) 0.0642(14) Uani 0.5 1 d DG . P B 1
C34A C 0.186(2) 0.3726(7) 0.0475(6) 0.059(2) Uani 0.5 1 d G . P B 1
H34A H 0.264831 0.386183 0.067788 0.071 Uiso 0.5 1 calc R U P B 1
C35A C 0.196(2) 0.3238(7) 0.0211(6) 0.056(3) Uani 0.5 1 d G . P B 1
H35A H 0.280246 0.304732 0.023748 0.068 Uiso 0.5 1 calc R U P B 1
C36A C 0.078(3) 0.3035(5) -0.0092(5) 0.0593(13) Uani 0.5 1 d DG . P B 1
C37A C -0.048(2) 0.3321(6) -0.0131(5) 0.058(2) Uani 0.5 1 d G . P B 1
H37A H -0.126767 0.318483 -0.033321 0.070 Uiso 0.5 1 calc R U P B 1
C38A C -0.058(2) 0.3809(6) 0.0133(5) 0.061(2) Uani 0.5 1 d G . P B 1
H38A H -0.142184 0.399934 0.010719 0.074 Uiso 0.5 1 calc R U P B 1
C39 C 0.0905(9) 0.250000 -0.0378(2) 0.0646(19) Uani 0.5 2 d DS T P B 2
H39A H 0.0033(16) 0.250000 -0.0604(9) 0.078 Uiso 0.5 2 d DS U P G 2
H39B H 0.169(2) 0.250000 -0.0555(10) 0.078 Uiso 0.5 2 d DS U P H 2
C39A C 0.0905(9) 0.250000 -0.0378(2) 0.0646(19) Uani 0.5 2 d DS T P B 1
H39C H 0.042(3) 0.250000 -0.0709(5) 0.078 Uiso 0.5 2 d DS U P I 1
H39D H 0.1909(9) 0.250000 -0.0374(14) 0.078 Uiso 0.5 2 d DS U P J 1
C40 C 0.4230(17) 0.5290(6) 0.2078(8) 0.0515(17) Uani 0.5 1 d . U P B 1
H40 H 0.374904 0.497092 0.214788 0.062 Uiso 0.5 1 calc R U P B 1
C41 C 0.5456(12) 0.5218(5) 0.1873(5) 0.054(2) Uani 0.5 1 d D U P B 1
C42 C 0.6223(14) 0.5704(6) 0.1828(5) 0.062(2) Uani 0.5 1 d . U P B 1
H42 H 0.705435 0.569168 0.170303 0.074 Uiso 0.5 1 calc R U P B 1
C43 C 0.5738(15) 0.6183(5) 0.1968(5) 0.065(2) Uani 0.5 1 d . U P B 1
H43 H 0.626154 0.650742 0.195151 0.078 Uiso 0.5 1 calc R U P B 1
C44 C 0.4481(15) 0.6222(6) 0.2139(7) 0.060(2) Uani 0.5 1 d . U P B 1
H44 H 0.416033 0.656794 0.222718 0.072 Uiso 0.5 1 calc R U P B 1
C45 C 0.5891(14) 0.4634(6) 0.1738(5) 0.0562(19) Uani 0.5 1 d D . P B 1
H45 H 0.532335 0.432748 0.177344 0.067 Uiso 0.5 1 calc R U P B 1
C45A C 0.6649(9) 0.4958(5) 0.1791(3) 0.0562(19) Uani 0.5 1 d D . P B 2
C46 C 0.7179(9) 0.4055(2) 0.1388(3) 0.072(2) Uani 0.5 1 d DG U P B 1
C47 C 0.6219(7) 0.3842(3) 0.1009(3) 0.0734(19) Uani 0.5 1 d G U P B 1
H47 H 0.542192 0.404757 0.088760 0.088 Uiso 0.5 1 calc R U P B 1
C48 C 0.6449(8) 0.3323(3) 0.0810(3) 0.077(2) Uani 0.5 1 d G U P B 1
H48 H 0.580696 0.318124 0.055653 0.093 Uiso 0.5 1 calc R U P B 1
C49 C 0.7640(10) 0.3016(3) 0.0992(3) 0.0676(17) Uani 0.5 1 d DG . P B 1
C50 C 0.8600(9) 0.3229(4) 0.1371(3) 0.078(3) Uani 0.5 1 d G U P B 1
H50 H 0.939716 0.302334 0.149212 0.094 Uiso 0.5 1 calc R U P B 1
C51 C 0.8370(8) 0.3748(4) 0.1569(2) 0.086(3) Uani 0.5 1 d G U P B 1
H51 H 0.901214 0.388968 0.182320 0.103 Uiso 0.5 1 calc R U P B 1
C46A C 0.6552(9) 0.3967(3) 0.1464(3) 0.072(2) Uani 0.5 1 d DG . P B 2
C47A C 0.5555(7) 0.3597(3) 0.1230(3) 0.0734(19) Uani 0.5 1 d G . P B 2
H47A H 0.461068 0.365726 0.123837 0.088 Uiso 0.5 1 calc R U P B 2
C48A C 0.5971(9) 0.3137(3) 0.0984(3) 0.077(2) Uani 0.5 1 d G . P B 2
H48A H 0.530463 0.288985 0.082751 0.093 Uiso 0.5 1 calc R U P B 2
C49A C 0.7383(10) 0.3047(3) 0.0972(3) 0.0676(17) Uani 0.5 1 d DG . P B 2
C50A C 0.8380(7) 0.3417(4) 0.1206(3) 0.078(3) Uani 0.5 1 d G . P B 2
H50A H 0.932433 0.335617 0.119789 0.094 Uiso 0.5 1 calc R U P B 2
C51A C 0.7964(8) 0.3876(4) 0.1452(3) 0.086(3) Uani 0.5 1 d G . P B 2
H51A H 0.863040 0.412358 0.160876 0.103 Uiso 0.5 1 calc R U P B 2
C52 C 0.7838(9) 0.250000 0.0718(3) 0.080(2) Uani 0.5 2 d DS T P B 1
H52A H 0.717730 0.250000 0.041871 0.096 Uiso 0.5 2 calc R U P B 1
H52B H 0.877418 0.250000 0.063716 0.096 Uiso 0.5 2 calc R U P B 1
C52A C 0.7838(9) 0.250000 0.0718(3) 0.080(2) Uani 0.5 2 d DS T P B 2
H52C H 0.740844 0.250000 0.038100 0.096 Uiso 0.5 2 calc R U P B 2
H52D H 0.884578 0.250000 0.073288 0.096 Uiso 0.5 2 calc R U P B 2
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5A Pt1 N7 92.3(9) . . ?
N7A Pt1 N5 88.3(8) . . ?
N9 Pt1 N5 178.3(6) . . ?
N9 Pt1 N7A 90.5(8) . . ?
N9 Pt1 N14A 89.9(7) . . ?
N9A Pt1 N5A 178.7(7) . . ?
N9A Pt1 N7 89.0(8) . . ?
N9A Pt1 N14 92.4(7) . . ?
N14 Pt1 N5A 86.3(8) . . ?
N14 Pt1 N7 174.8(6) . . ?
N14A Pt1 N5 91.2(8) . . ?
N14A Pt1 N7A 179.4(8) . . ?
C6 N2 H2 119.3 . . ?
C6 N2 C7 121.4(17) . . ?
C7 N2 H2 119.3 . . ?
C6A N2A C7A 124.2(17) . . ?
C19 N4 C20 117.8(9) . . ?
C19A N4A H4A 118.4 . . ?
C19A N4A C20A 123.1(8) . . ?
C20A N4A H4A 118.4 . . ?
C27 N5 Pt1 125.6(7) . . ?
C27 N5 C31 120.0 . . ?
C31 N5 Pt1 114.3(7) . . ?
N5 C27 H27 120.0 . . ?
C28 C27 N5 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 119.3(11) . . ?
C29 C28 C32 120.5(10) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
N5 C31 H31 120.0 . . ?
C30 C31 N5 120.0 . . ?
C30 C31 H31 120.0 . . ?
C27A N5A Pt1 116.5(7) . . ?
C27A N5A C31A 120.0 . . ?
C31A N5A Pt1 123.5(7) . . ?
N5A C27A H27A 120.0 . . ?
C28A C27A N5A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 124.0(11) . . ?
C29A C28A C32A 115.8(12) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
N5A C31A H31A 120.0 . . ?
C30A C31A N5A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32 N6 H6 114.6 . . ?
C32 N6 C33 131(2) . . ?
C33 N6 H6 114.6 . . ?
C32A N6A C33A 114.7(18) . . ?
C40 N7 Pt1 115.7(10) . . ?
C40 N7 C44 119.6(9) . . ?
C44 N7 Pt1 124.4(11) . . ?
C40A N7A Pt1 125.4(7) . . ?
C40A N7A C44A 120.0 . . ?
C44A N7A Pt1 114.1(7) . . ?
N7A C40A H40A 120.0 . . ?
C41A C40A N7A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C45A 121.1(7) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A C45A 118.9(7) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
N7A C44A H44A 120.0 . . ?
C43A C44A N7A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45 N8 C46 113.8(10) . . ?
C45A N8A H8A 116.0 . . ?
C45A N8A C46A 128.0(11) . . ?
C46A N8A H8A 116.0 . . ?
C2 N9 Pt1 123.3(7) . . ?
C2 N9 C1 120.0 . . ?
C1 N9 Pt1 116.7(7) . . ?
N9 C2 H2A 120.0 . . ?
N9 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C1 120.0 . . ?
C4 C5 C6 124.1(8) . . ?
C1 C5 C6 115.9(8) . . ?
N9 C1 H1 120.0 . . ?
C5 C1 N9 120.0 . . ?
C5 C1 H1 120.0 . . ?
C2A N9A Pt1 116.1(7) . . ?
C2A N9A C1A 120.0 . . ?
C1A N9A Pt1 123.9(7) . . ?
N9A C2A H2AA 120.0 . . ?
N9A C2A C3A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A C1A 120.0 . . ?
C4A C5A C6A 122.6(8) . . ?
C1A C5A C6A 117.4(8) . . ?
N9A C1A H1A 120.0 . . ?
C5A C1A N9A 120.0 . . ?
C5A C1A H1A 120.0 . . ?
O1 C6 N2 128.9(16) . . ?
O1 C6 C5 122.2(11) . . ?
N2 C6 C5 108.9(12) . . ?
N2A C6A C5A 127.1(14) . . ?
N2A C6A H6A 116.4 . . ?
C5A C6A H6A 116.4 . . ?
C8 C7 N2 119.4(13) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 N2 120.6(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C13 122.5(11) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 117.4(11) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2A C7A C8A 124.6(13) . . ?
N2A C7A C12A 115.4(13) . . ?
C8A C7A C12A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C13A 116.8(11) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C13A 123.1(11) . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10 C13 H13A 112.1(11) . . ?
C10 C13 H13A 112.1(15) 4_565 . ?
C10 C13 H13B 104.7(12) . . ?
C10 C13 H13B 104.7(17) 4_565 . ?
H13A C13 H13B 109.47(16) . . ?
C10A C13A C10A 115.1(15) 4_565 . ?
C10A C13A H13C 107.7(12) . . ?
C10A C13A H13C 107.7(15) 4_565 . ?
C10A C13A H13D 108.4(16) 4_565 . ?
C10A C13A H13D 108.4(12) . . ?
H13C C13A H13D 109.47(16) . . ?
N14 C14 H14 120.0 . . ?
N14 C14 C18 120.0 . . ?
C18 C14 H14 120.0 . . ?
C14 N14 Pt1 112.8(7) . . ?
C15 N14 Pt1 127.1(7) . . ?
C15 N14 C14 120.0 . . ?
N14 C15 H15 120.0 . . ?
N14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C14 C18 C19 121.9(8) . . ?
C17 C18 C14 120.0 . . ?
C17 C18 C19 117.7(8) . . ?
N14A C14A H14A 120.0 . . ?
N14A C14A C18A 120.0 . . ?
C18A C14A H14A 120.0 . . ?
C14A N14A Pt1 132.6(8) . . ?
C14A N14A C15A 120.0 . . ?
C15A N14A Pt1 107.0(7) . . ?
N14A C15A H15A 120.0 . . ?
N14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C14A C18A C19A 117.8(7) . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A C19A 122.2(7) . . ?
N4 C19 C18 123.6(12) . . ?
N4 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O3 C19A N4A 125.9(10) . . ?
O3 C19A C18A 115.2(9) . . ?
N4A C19A C18A 118.8(9) . . ?
N4 C20 C21 118.7(5) . . ?
N4 C20 C25 121.2(5) . . ?
C21 C20 C25 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 120.0(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21A C20A N4A 121.2(5) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A N4A 118.8(5) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C26A 121.5(6) . . ?
C24A C23A C26A 118.5(6) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C23 C26 C23 128.0(11) 4_565 . ?
C23 C26 H26A 105.3 . . ?
C23 C26 H26A 105.3 4_565 . ?
C23 C26 H26B 105.3 4_565 . ?
C23 C26 H26B 105.3 . . ?
H26A C26 H26B 106.0 . . ?
C23A C26A H26C 112.0 . . ?
C23A C26A H26C 112.0 4_565 . ?
C23A C26A H26D 112.0 4_565 . ?
C23A C26A H26D 112.0 . . ?
H26C C26A H26D 109.7 . . ?
O2 C32 C28 121.5(13) . . ?
O2 C32 N6 125.6(18) . . ?
N6 C32 C28 112.9(14) . . ?
C28A C32A H32A 119.7 . . ?
N6A C32A C28A 120.7(17) . . ?
N6A C32A H32A 119.7 . . ?
C34 C33 N6 121.9(17) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 N6 117.8(16) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C39 121.9(15) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 118.1(15) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
N6A C33A C34A 107.5(17) . . ?
N6A C33A C38A 131.8(18) . . ?
C34A C33A C38A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C39A 119.2(15) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C39A 120.8(15) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C36 C39 C36 112.0(19) 4_565 . ?
C36 C39 H39A 105.1(14) . . ?
C36 C39 H39A 105.1(19) 4_565 . ?
C36 C39 H39B 112.3(18) 4_565 . ?
C36 C39 H39B 112.3(13) . . ?
H39A C39 H39B 109.47(16) . . ?
C36A C39A H39C 116.1(12) . . ?
C36A C39A H39D 99.1(16) . . ?
H39C C39A H39D 109.47(16) . . ?
N7 C40 H40 117.9 . . ?
N7 C40 C41 124.1(11) . . ?
C41 C40 H40 117.9 . . ?
C40 C41 C45 119.9(10) . . ?
C42 C41 C40 115.5(10) . . ?
C42 C41 C45 124.5(11) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.2(11) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(11) . . ?
C44 C43 H43 118.7 . . ?
N7 C44 C43 119.6(11) . . ?
N7 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N8 C45 C41 119.7(12) . . ?
N8 C45 H45 120.1 . . ?
C41 C45 H45 120.1 . . ?
O4 C45A C41A 120.0(9) . . ?
O4 C45A N8A 124.3(11) . . ?
N8A C45A C41A 115.4(9) . . ?
N8 C46 C47 122.3(7) . . ?
N8 C46 C51 117.7(7) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C52 114.7(7) . . ?
C50 C49 C52 125.0(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C47A C46A N8A 115.1(8) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A N8A 124.2(7) . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C52A 119.0(7) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A C52A 120.8(7) . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C49 C52 C49 112.7(12) 4_565 . ?
C49 C52 H52A 109.1 4_565 . ?
C49 C52 H52A 109.1 . . ?
C49 C52 H52B 109.1 4_565 . ?
C49 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C49A C52A C49A 111.0(11) 4_565 . ?
C49A C52A H52C 109.4 4_565 . ?
C49A C52A H52C 109.4 . . ?
C49A C52A H52D 109.4 4_565 . ?
C49A C52A H52D 109.4 . . ?
H52C C52A H52D 108.0 . . ?
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 N5 2.055(6) . ?
Pt1 N5A 2.006(6) . ?
Pt1 N7 2.040(11) . ?
Pt1 N7A 2.026(9) . ?
Pt1 N9 1.983(7) . ?
Pt1 N9A 1.985(7) . ?
Pt1 N14 2.009(8) . ?
Pt1 N14A 2.001(8) . ?
O1 C6 1.207(12) . ?
O2 C32 1.226(16) . ?
O3 C19A 1.212(11) . ?
O4 C45A 1.225(9) . ?
N2 H2 0.8600 . ?
N2 C6 1.305(14) . ?
N2 C7 1.500(13) . ?
N2A C6A 1.299(12) . ?
N2A C7A 1.341(13) . ?
N4 C19 1.284(12) . ?
N4 C20 1.391(10) . ?
N4A H4A 0.8600 . ?
N4A C19A 1.328(11) . ?
N4A C20A 1.444(8) . ?
N5 C27 1.3900 . ?
N5 C31 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32 1.486(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
N5A C27A 1.3900 . ?
N5A C31A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C32A 1.508(17) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
N6 H6 0.8600 . ?
N6 C32 1.302(14) . ?
N6 C33 1.535(12) . ?
N6A C32A 1.296(14) . ?
N6A C33A 1.357(14) . ?
N7 C40 1.275(13) . ?
N7 C44 1.314(12) . ?
N7A C40A 1.3900 . ?
N7A C44A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C45A 1.476(13) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
N8 C45 1.277(12) . ?
N8 C46 1.347(9) . ?
N8A H8A 0.8600 . ?
N8A C45A 1.324(13) . ?
N8A C46A 1.492(10) . ?
N9 C2 1.3900 . ?
N9 C1 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C1 1.3900 . ?
C5 C6 1.479(16) . ?
C1 H1 0.9300 . ?
N9A C2A 1.3900 . ?
N9A C1A 1.3900 . ?
C2A H2AA 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.3900 . ?
C5A C1A 1.3900 . ?
C5A C6A 1.504(15) . ?
C1A H1A 0.9300 . ?
C6A H6A 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.503(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A H8AA 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C13A 1.560(9) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C13 H13A 0.9700(10) . ?
C13 H13B 0.9700(10) . ?
C13A H13C 0.9700(10) . ?
C13A H13D 0.9700(10) . ?
C14 H14 0.9300 . ?
C14 N14 1.3900 . ?
C14 C18 1.3900 . ?
N14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 C19 1.514(13) . ?
C14A H14A 0.9300 . ?
C14A N14A 1.3900 . ?
C14A C18A 1.3900 . ?
N14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.478(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C26 1.486(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C26A 1.571(6) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C32A H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C39 1.538(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A C39A 1.523(9) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C39 H39A 0.9700(10) . ?
C39 H39B 0.9700(10) . ?
C39A H39C 0.9700(10) . ?
C39A H39D 0.9700(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.413(15) . ?
C41 C42 1.394(14) . ?
C41 C45 1.519(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.319(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(18) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C52 1.480(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C52A 1.582(7) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
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
Pt1 N5 C27 C28 175.8(12) . . . . ?
Pt1 N5 C31 C30 -176.2(10) . . . . ?
Pt1 N5A C27A C28A 179.9(11) . . . . ?
Pt1 N5A C31A C30A -179.9(12) . . . . ?
Pt1 N7 C40 C41 177.5(16) . . . . ?
Pt1 N7 C44 C43 177.4(16) . . . . ?
Pt1 N7A C40A C41A -172.1(15) . . . . ?
Pt1 N7A C44A C43A 173.0(14) . . . . ?
Pt1 N9 C2 C3 -179.5(9) . . . . ?
Pt1 N9 C1 C5 179.5(8) . . . . ?
Pt1 N9A C2A C3A -179.2(8) . . . . ?
Pt1 N9A C1A C5A 179.1(9) . . . . ?
Pt1 N14 C15 C16 -175.3(15) . . . . ?
Pt1 N14A C15A C16A 173.7(13) . . . . ?
N2 C7 C8 C9 -178.8(13) . . . . ?
N2 C7 C12 C11 178.8(13) . . . . ?
N2A C7A C8A C9A -179.8(16) . . . . ?
N2A C7A C12A C11A 179.8(14) . . . . ?
N4 C20 C21 C22 -176.9(7) . . . . ?
N4 C20 C25 C24 176.8(7) . . . . ?
N4A C20A C21A C22A -178.0(7) . . . . ?
N4A C20A C25A C24A 178.1(7) . . . . ?
N5 C27 C28 C29 0.0 . . . . ?
N5 C27 C28 C32 -174(2) . . . . ?
C27 N5 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C32 O2 152(3) . . . . ?
C27 C28 C32 N6 -29(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C32 O2 -23(5) . . . . ?
C29 C28 C32 N6 157(3) . . . . ?
C29 C30 C31 N5 0.0 . . . . ?
C31 N5 C27 C28 0.0 . . . . ?
N5A C27A C28A C29A 0.0 . . . . ?
N5A C27A C28A C32A 174(2) . . . . ?
C27A N5A C31A C30A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C32A N6A -12(5) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C32A N6A 162(3) . . . . ?
C29A C30A C31A N5A 0.0 . . . . ?
C31A N5A C27A C28A 0.0 . . . . ?
N6 C33 C34 C35 -173.1(15) . . . . ?
N6 C33 C38 C37 173.4(15) . . . . ?
N6A C33A C34A C35A 171.8(16) . . . . ?
N6A C33A C38A C37A -169.5(19) . . . . ?
N7 C40 C41 C42 7.2(16) . . . . ?
N7 C40 C41 C45 -175.5(14) . . . . ?
N7A C40A C41A C42A 0.0 . . . . ?
N7A C40A C41A C45A -179.7(11) . . . . ?
C40A N7A C44A C43A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C40A C41A C45A O4 -157.4(10) . . . . ?
C40A C41A C45A N8A 28.7(14) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C41A C45A O4 22.9(14) . . . . ?
C42A C41A C45A N8A -151.0(11) . . . . ?
C42A C43A C44A N7A 0.0 . . . . ?
C44A N7A C40A C41A 0.0 . . . . ?
N8 C46 C47 C48 176.7(9) . . . . ?
N8 C46 C51 C50 -176.8(8) . . . . ?
N8A C46A C47A C48A 171.2(9) . . . . ?
N8A C46A C51A C50A -170.3(10) . . . . ?
N9 C2 C3 C4 0.0 . . . . ?
C2 N9 C1 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C3 C4 C5 C6 -178.0(13) . . . . ?
C4 C5 C1 N9 0.0 . . . . ?
C4 C5 C6 O1 154.7(13) . . . . ?
C4 C5 C6 N2 -25(2) . . . . ?
C1 N9 C2 C3 0.0 . . . . ?
C1 C5 C6 O1 -23(2) . . . . ?
C1 C5 C6 N2 157.0(15) . . . . ?
N9A C2A C3A C4A 0.0 . . . . ?
C2A N9A C1A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C3A C4A C5A C6A -179.0(13) . . . . ?
C4A C5A C1A N9A 0.0 . . . . ?
C4A C5A C6A N2A -10(3) . . . . ?
C1A N9A C2A C3A 0.0 . . . . ?
C1A C5A C6A N2A 171(2) . . . . ?
C6 N2 C7 C8 -34(3) . . . . ?
C6 N2 C7 C12 147.6(19) . . . . ?
C6 C5 C1 N9 178.2(12) . . . . ?
C6A N2A C7A C8A -34(3) . . . . ?
C6A N2A C7A C12A 146(2) . . . . ?
C6A C5A C1A N9A 179.1(12) . . . . ?
C7 N2 C6 O1 -3(4) . . . . ?
C7 N2 C6 C5 176.9(17) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 -176.7(11) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C13 C10 82.9(19) . . . 4_565 ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C10 C13 C10 -93.9(17) . . . 4_565 ?
C12 C7 C8 C9 0.0 . . . . ?
C7A N2A C6A C5A 175.7(19) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C13A 176.6(10) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C13A C10A 76(2) . . . 4_565 ?
C10A C11A C12A C7A 0.0 . . . . ?
C11A C10A C13A C10A -108.0(16) . . . 4_565 ?
C12A C7A C8A C9A 0.0 . . . . ?
C13 C10 C11 C12 176.9(10) . . . . ?
C13A C10A C11A C12A -176.4(11) . . . . ?
C14 N14 C15 C16 0.0 . . . . ?
C14 C18 C19 N4 -160.4(11) . . . . ?
N14 C14 C18 C17 0.0 . . . . ?
N14 C14 C18 C19 -172.5(16) . . . . ?
N14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C14 0.0 . . . . ?
C16 C17 C18 C19 172.8(15) . . . . ?
C17 C18 C19 N4 26.9(18) . . . . ?
C18 C14 N14 Pt1 176.0(13) . . . . ?
C18 C14 N14 C15 0.0 . . . . ?
C14A N14A C15A C16A 0.0 . . . . ?
C14A C18A C19A O3 -158.9(10) . . . . ?
C14A C18A C19A N4A 24.9(16) . . . . ?
N14A C14A C18A C17A 0.0 . . . . ?
N14A C14A C18A C19A 178.2(15) . . . . ?
N14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C16A C17A C18A C19A -178.2(16) . . . . ?
C17A C18A C19A O3 19.3(17) . . . . ?
C17A C18A C19A N4A -156.9(10) . . . . ?
C18A C14A N14A Pt1 -171.8(16) . . . . ?
C18A C14A N14A C15A 0.0 . . . . ?
C19 N4 C20 C21 -135.1(8) . . . . ?
C19 N4 C20 C25 48.0(10) . . . . ?
C19A N4A C20A C21A 39.6(12) . . . . ?
C19A N4A C20A C25A -138.5(9) . . . . ?
C20 N4 C19 C18 -177.5(11) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C26 -177.7(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C26 C23 94.3(12) . . . 4_565 ?
C23 C24 C25 C20 0.0 . . . . ?
C24 C23 C26 C23 -83.4(14) . . . 4_565 ?
C25 C20 C21 C22 0.0 . . . . ?
C20A N4A C19A O3 -7.0(17) . . . . ?
C20A N4A C19A C18A 168.7(11) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C23A C26A 176.9(7) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C26A C23A 113.6(6) . . . 4_565 ?
C23A C24A C25A C20A 0.0 . . . . ?
C24A C23A C26A C23A -69.5(10) . . . 4_565 ?
C25A C20A C21A C22A 0.0 . . . . ?
C26 C23 C24 C25 177.7(7) . . . . ?
C26A C23A C24A C25A -177.0(7) . . . . ?
C32 C28 C29 C30 174(2) . . . . ?
C32 N6 C33 C34 154(3) . . . . ?
C32 N6 C33 C38 -19(4) . . . . ?
C32A C28A C29A C30A -174(2) . . . . ?
C32A N6A C33A C34A 159(3) . . . . ?
C32A N6A C33A C38A -31(4) . . . . ?
C33 N6 C32 O2 -5(7) . . . . ?
C33 N6 C32 C28 176(2) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C39 179.2(13) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C39 C36 95(2) . . . 4_565 ?
C36 C37 C38 C33 0.0 . . . . ?
C37 C36 C39 C36 -86(2) . . . 4_565 ?
C38 C33 C34 C35 0.0 . . . . ?
C33A N6A C32A C28A 180(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C39A 180.0(13) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C39 C36 C37 C38 -179.2(12) . . . . ?
C39A C36A C37A C38A -180.0(13) . . . . ?
C40 N7 C44 C43 4.0(17) . . . . ?
C40 C41 C42 C43 -1.4(17) . . . . ?
C40 C41 C45 N8 -176.2(14) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C42 C41 C45 N8 1(2) . . . . ?
C42 C43 C44 N7 1.5(19) . . . . ?
C44 N7 C40 C41 -8.5(16) . . . . ?
C45 N8 C46 C47 58.0(13) . . . . ?
C45 N8 C46 C51 -125.2(10) . . . . ?
C45 C41 C42 C43 -178.6(14) . . . . ?
C45A C41A C42A C43A 179.7(10) . . . . ?
C45A N8A C46A C47A -164.0(13) . . . . ?
C45A N8A C46A C51A 7(2) . . . . ?
C46 N8 C45 C41 -168.3(11) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C52 -174.0(7) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C48 C49 C52 C49 -110.7(10) . . . 4_565 ?
C49 C50 C51 C46 0.0 . . . . ?
C50 C49 C52 C49 75.6(13) . . . 4_565 ?
C51 C46 C47 C48 0.0 . . . . ?
C46A N8A C45A O4 -2(2) . . . . ?
C46A N8A C45A C41A 171.3(13) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C47A C48A C49A C52A 176.1(8) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C49A C52A C49A -60.3(13) . . . 4_565 ?
C49A C50A C51A C46A 0.0 . . . . ?
C50A C49A C52A C49A 115.8(9) . . . 4_565 ?
C51A C46A C47A C48A 0.0 . . . . ?
C52 C49 C50 C51 173.4(8) . . . . ?
C52A C49A C50A C51A -176.0(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.563 -0.289 0.432 2274.6 878.1 '8 (C3H7NOH)BF4'
