#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:08:54 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569525.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_1569525
loop_
_publ_author_name
'Pearcy, Aston C.'
'Lisboa, Lynn S.'
'Preston, Dan'
'Page, Nick B.'
'Lawrence, Tristan'
'Wright, L. James'
'Hartinger, Christian G.'
'Crowley, James D.'
_publ_section_title
;
 Exploiting reduced-symmetry ligands with pyridyl and imidazole donors to
 construct a second-generation stimuli-responsive heterobimetallic
 [PdPtL₄]⁴⁺ cage.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              8615
_journal_page_last               8623
_journal_paper_doi               10.1039/d3sc01354e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C72 H64 N24 Pd Pt, 3(B F4), 2(C H3 N O2), 1[CH3NO2BF4]'
_chemical_formula_sum            'C75 H73 B4 F16 N27 O6 Pd Pt'
_chemical_formula_weight         2097.358
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.420(4)
_cell_angle_beta                 99.049(3)
_cell_angle_gamma                100.243(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6471(5)
_cell_length_b                   15.8160(7)
_cell_length_c                   25.1824(10)
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3490
_cell_measurement_theta_min      3.8700
_cell_volume                     4364.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9688
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    7.00    --  -42.04  38.00  60.00   99
  2  ω   -116.00 -18.00   1.00    7.00    --  -42.04 -38.00-120.00   98
  3  ω    -75.00  34.00   1.00    7.00    --  -42.04  77.00 150.00  109
  4  ω      9.00  42.00   1.00    7.00    --   42.04  80.00-108.97   33
  5  ω     86.00 178.00   1.00   28.00    --  112.00  45.00-180.00   92
  6  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 150.00   76
  7  ω     40.00 141.00   1.00   28.00    --  112.00 -61.00 -60.00  101
  8  ω     39.00 138.00   1.00   28.00    --  112.00 -45.00-180.00   99
  9  ω     84.00 178.00   1.00   28.00    --  112.00  30.00   0.00   94
 10  ω     39.00 112.00   1.00   28.00    --  112.00-125.00   0.00   73
 11  ω     39.00 112.00   1.00   28.00    --  112.00-125.00 120.00   73
 12  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00-150.00   76
 13  ω     40.00 141.00   1.00   28.00    --  112.00 -61.00  60.00  101
 14  ω     59.00 178.00   1.00   28.00    --  112.00  15.00 120.00  119
 15  ω   -116.00 -17.00   1.00    7.00    --  -42.04 -42.00  40.00   99
 16  ω      8.00  42.00   1.00    7.00    --   42.04  82.00  52.41   34
 17  ω     10.00  36.00   1.00    7.00    --   42.04  75.00   9.21   26
 18  ω      9.00  42.00   1.00    7.00    --   42.04  81.00 149.52   33
 19  ω     83.00 155.00   1.00   28.00    --  112.00  61.00 -60.00   72
 20  ω     84.00 178.00   1.00   28.00    --  112.00  30.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0496315000
_diffrn_orient_matrix_UB_12      0.0869963000
_diffrn_orient_matrix_UB_13      -0.0148424000
_diffrn_orient_matrix_UB_21      0.1258477000
_diffrn_orient_matrix_UB_22      0.0001251000
_diffrn_orient_matrix_UB_23      0.0301526000
_diffrn_orient_matrix_UB_31      0.0233457000
_diffrn_orient_matrix_UB_32      -0.0536909000
_diffrn_orient_matrix_UB_33      -0.0544459000
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43070
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9688
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096.503
_exptl_crystal_recrystallization_method
'Vapour diffusion of diethyl ether into a concentrated nitromethane solution of the cage'
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.027
_refine_diff_density_max         4.1032
_refine_diff_density_min         -4.8608
_refine_diff_density_rms         0.1850
_refine_ls_d_res_high            0.7926
_refine_ls_d_res_low             12.0393
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         17771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.0421
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+18.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                12417
_reflns_number_total             17771
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc01354e2.cif
_cod_data_source_block           ACP_082
_cod_depositor_comments
'Adding full bibliography for 1569522--1569526.cif.'
_cod_original_formula_sum        'C75 H73 B4 F16 N27 O6 Pd1 Pt1'
_cod_database_code               1569525
_chemical_oxdiff_formula         'C72 H64 N24 Pt Pd B4 F16'
_chemical_oxdiff_usercomment     M555
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F15(0.5) F13(0.5) F14(0.5) F10(0.5) N21(0.5) F11(0.5) N20(0.5)
 C59(0.5) C60(0.5) H60(0.5) C58(0.5) H58(0.5) C62(0.5) H62(0.5) F12(0.5)
 C56(0.5) H56(0.5) C63(0.5) N22(0.5) N23(0.5) C61(0.5) H61(0.5) C57(0.5)
 H57(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C33(H33a,H33b), C8(H8a,H8b), C73(H73a,H73b), C51(H51a,H51b),
 C26(H26a,H26b), C44(H44a,H44b), C66(H66a,H66b)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C17(H17), C28(H28), C35(H35), C34(H34), C25(H25),
 C76(H76), C13(H13), C74(H74), C12(H12), C11(H11), C20(H20), C19(H19), C54(H54),
  C7(H7), C36(H36), C48(H48), C29(H29), C65(H65), C49(H49), C10(H10), C1(H1),
 C55(H55), C75(H75), C47(H47), C53(H53), C52(H52), C21(H21), C31(H31), C71(H71),
  C4(H4), C70(H70), C38(H38), C46(H46), C2(H2), C22(H22), C69(H69), C43(H43),
 C30(H30), C37(H37), C3(H3), C39(H39), C40(H40), C68(H68), C60(H60), C58(H58),
 C62(H62), C56(H56), C61(H61), C57(H57)
4.c Idealised Me refined as rotating group:
 C77(H77a,H77b,H77c), C78(H78a,H78b,H78c)
5. A solvent mask was applied to resolve diffuse electron density, where a void consisting
 of 58 electrons was measured in the asymmetric unit, this was attributed to a molecule of nitromethane and a tetrafluoroborate anion.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.879
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
Pt1 Pt 0.42096(3) -0.21476(3) 0.197509(14) 0.04625(11) Uani 1.000000
Pd1 Pd 0.77517(8) 0.46441(5) 0.27006(4) 0.0857(3) Uani 1.000000
F7 F 0.8572(5) -0.1983(4) 0.2901(2) 0.0710(16) Uani 1.000000
F9 F 0.8603(6) 0.6992(4) 0.0204(2) 0.0683(15) Uani 1.000000
F8 F 0.7100(5) -0.3012(4) 0.3036(3) 0.0800(17) Uani 1.000000
N6 N 0.5527(6) -0.2282(4) 0.1554(3) 0.0428(14) Uani 1.000000
N5 N 0.7267(5) -0.2473(4) 0.1399(2) 0.0410(13) Uani 1.000000
N12 N 0.5431(6) -0.1445(5) 0.2648(3) 0.0488(16) Uani 1.000000
F4 F 0.7259(6) 0.2584(4) 0.2645(3) 0.089(2) Uani 1.000000
N26 N 0.3022(6) -0.2755(5) 0.1267(3) 0.0480(16) Uani 1.000000
N11 N 0.6695(7) -0.1005(5) 0.3450(3) 0.0556(18) Uani 1.000000
N18 N 0.2893(7) -0.2120(5) 0.2406(3) 0.0566(18) Uani 1.000000
F6 F 0.8982(7) -0.2741(6) 0.3536(3) 0.108(3) Uani 1.000000
F5 F 0.8579(6) -0.3431(4) 0.2633(3) 0.098(2) Uani 1.000000
N25 N 0.1951(6) -0.2878(5) 0.0447(3) 0.0574(18) Uani 1.000000
F1 F 0.7760(7) 0.1273(4) 0.2661(3) 0.107(3) Uani 1.000000
F3 F 0.9167(6) 0.2543(4) 0.2954(3) 0.095(2) Uani 1.000000
N7 N 0.9223(9) 0.4805(6) 0.3299(4) 0.079(3) Uani 1.000000
N4 N 1.1261(6) 0.1714(5) 0.1720(3) 0.0599(19) Uani 1.000000
C16 C 0.6561(7) -0.2556(5) 0.0894(3) 0.0458(17) Uani 1.000000
H16 H 0.6780(7) -0.2670(5) 0.0550(3) 0.055(2) Uiso 1.000000
N10 N 0.9593(9) 0.3181(7) 0.5084(3) 0.084(3) Uani 1.000000
C15 C 0.8539(7) -0.2437(5) 0.1513(3) 0.0456(17) Uani 1.000000
H15a H 0.8736(7) -0.2648(5) 0.1843(3) 0.055(2) Uiso 1.000000
H15b H 0.8729(7) -0.2838(5) 0.1206(3) 0.055(2) Uiso 1.000000
C14 C 0.9305(7) -0.1527(5) 0.1599(3) 0.0415(16) Uani 1.000000
C18 C 0.6610(7) -0.2315(5) 0.1787(3) 0.0411(16) Uani 1.000000
H18 H 0.6879(7) -0.2238(5) 0.2166(3) 0.0493(19) Uiso 1.000000
F15 F 0.9337(11) 0.5737(9) 0.0116(6) 0.060(3) Uani 0.500000
N17 N 0.1876(8) -0.1779(7) 0.3051(3) 0.067(2) Uani 1.000000
N8 N 1.1065(9) 0.4038(6) 0.4940(4) 0.084(3) Uani 1.000000
C17 C 0.5492(7) -0.2439(6) 0.0991(3) 0.0503(19) Uani 1.000000
H17 H 0.4834(7) -0.2461(6) 0.0722(3) 0.060(2) Uiso 1.000000
O1 O 0.3747(8) -0.0078(7) 0.1297(5) 0.119(4) Uani 1.000000
N1 N 0.8714(9) 0.4434(5) 0.2104(4) 0.083(3) Uani 1.000000
N13 N 0.6755(9) 0.4839(6) 0.3285(4) 0.095(4) Uani 1.000000
N2 N 1.0917(9) 0.2487(7) 0.1142(5) 0.086(3) Uani 1.000000
N16 N 0.2343(10) 0.2867(8) 0.3677(4) 0.095(4) Uani 1.000000
C28 C 0.9374(9) 0.1154(7) 0.4832(4) 0.065(3) Uani 1.000000
H28 H 1.0184(9) 0.1412(7) 0.4930(4) 0.078(3) Uiso 1.000000
N9 N 1.0765(9) 0.3545(7) 0.5263(4) 0.086(3) Uani 1.000000
C35 C 0.6217(8) -0.0659(6) 0.2665(3) 0.053(2) Uani 1.000000
H35 H 0.6211(8) -0.0366(6) 0.2382(3) 0.064(2) Uiso 1.000000
C34 C 0.6987(8) -0.0393(6) 0.3160(3) 0.052(2) Uani 1.000000
H34 H 0.7600(8) 0.0112(6) 0.3280(3) 0.063(2) Uiso 1.000000
C25 C 0.9154(11) 0.3452(8) 0.4640(4) 0.079(4) Uani 1.000000
H25 H 0.8374(11) 0.3295(8) 0.4438(4) 0.095(4) Uiso 1.000000
C76 C 0.2622(7) -0.2311(6) 0.0906(4) 0.056(2) Uani 1.000000
H76 H 0.2789(7) -0.1697(6) 0.0967(4) 0.067(3) Uiso 1.000000
N24 N 0.3424(9) 0.1623(6) 0.0288(4) 0.082(3) Uani 1.000000
N3 N 1.1380(9) 0.1811(7) 0.1211(5) 0.083(3) Uani 1.000000
F2 F 0.7830(10) 0.2239(7) 0.3454(3) 0.157(4) Uani 1.000000
C13 C 0.8872(8) -0.0775(6) 0.1651(4) 0.059(2) Uani 1.000000
H13 H 0.8057(8) -0.0815(6) 0.1624(4) 0.071(3) Uiso 1.000000
C6 C 1.0512(8) 0.2814(6) 0.1608(4) 0.062(2) Uani 1.000000
C32 C 0.7796(9) -0.0099(7) 0.4364(3) 0.063(2) Uani 1.000000
C74 C 0.1937(8) -0.3697(7) 0.0502(4) 0.062(2) Uani 1.000000
H74 H 0.1550(8) -0.4220(7) 0.0239(4) 0.075(3) Uiso 1.000000
O3 O 0.5303(8) 0.9727(8) 0.6423(4) 0.116(4) Uani 1.000000
C12 C 0.9634(8) 0.0058(6) 0.1744(4) 0.058(2) Uani 1.000000
H12 H 0.9320(8) 0.0564(6) 0.1771(4) 0.070(3) Uiso 1.000000
C11 C 1.0523(7) -0.1441(6) 0.1642(4) 0.056(2) Uani 1.000000
H11 H 1.0841(7) -0.1946(6) 0.1604(4) 0.068(3) Uiso 1.000000
C50 C 0.1562(10) -0.0377(9) 0.3629(4) 0.076(3) Uani 1.000000
C20 C 1.0246(10) 0.5355(7) 0.3297(5) 0.081(4) Uani 1.000000
H20 H 1.0266(10) 0.5654(7) 0.3017(5) 0.097(4) Uiso 1.000000
C19 C 0.9191(10) 0.4379(6) 0.3697(4) 0.073(3) Uani 1.000000
H19 H 0.8483(10) 0.3998(6) 0.3695(4) 0.088(4) Uiso 1.000000
F13 F 0.7605(11) 0.5628(9) -0.0432(5) 0.070(3) Uani 0.500000
C54 C 0.2844(8) -0.1525(8) 0.2850(4) 0.064(3) Uani 1.000000
H54 H 0.3407(8) -0.0996(8) 0.3004(4) 0.076(3) Uiso 1.000000
C9 C 1.0840(7) 0.0131(6) 0.1795(3) 0.0486(18) Uani 1.000000
C7 C 1.0715(9) 0.2307(6) 0.1969(4) 0.065(3) Uani 1.000000
H7 H 1.0515(9) 0.2363(6) 0.2316(4) 0.078(3) Uiso 1.000000
C33 C 0.7358(10) -0.1019(8) 0.3997(4) 0.072(3) Uani 1.000000
H33a H 0.6842(10) -0.1375(8) 0.4172(4) 0.087(3) Uiso 1.000000
H33b H 0.8030(10) -0.1291(8) 0.3947(4) 0.087(3) Uiso 1.000000
C36 C 0.5755(8) -0.1627(7) 0.3128(3) 0.055(2) Uani 1.000000
H36 H 0.5385(8) -0.2120(7) 0.3231(3) 0.066(3) Uiso 1.000000
N19 N 0.6286(10) 0.4498(6) 0.2109(4) 0.115(5) Uani 1.000000
C48 C 0.0691(8) 0.0753(8) 0.3350(4) 0.066(3) Uani 1.000000
H48 H 0.0142(8) 0.0916(8) 0.3103(4) 0.079(3) Uiso 1.000000
C29 C 0.8998(9) 0.0304(7) 0.4506(4) 0.063(2) Uani 1.000000
H29 H 0.9552(9) -0.0003(7) 0.4379(4) 0.076(3) Uiso 1.000000
N15 N 0.2422(10) 0.2630(9) 0.3145(4) 0.101(4) Uani 1.000000
C65 C 0.3342(8) 0.2407(7) 0.0581(4) 0.059(2) Uani 1.000000
H65 H 0.2685(8) 0.2666(7) 0.0554(4) 0.071(3) Uiso 1.000000
C49 C 0.0747(9) -0.0123(9) 0.3267(4) 0.071(3) Uani 1.000000
H49 H 0.0240(9) -0.0545(9) 0.2968(4) 0.085(4) Uiso 1.000000
C24 C 1.0099(11) 0.4008(7) 0.4549(4) 0.077(4) Uani 1.000000
C8 C 1.1731(7) 0.1019(6) 0.1931(4) 0.057(2) Uani 1.000000
H8a H 1.1991(7) 0.1226(6) 0.2332(4) 0.069(3) Uiso 1.000000
H8b H 1.2424(7) 0.0927(6) 0.1777(4) 0.069(3) Uiso 1.000000
C5 C 0.9952(10) 0.3571(6) 0.1646(5) 0.075(3) Uani 1.000000
C10 C 1.1268(7) -0.0625(6) 0.1739(4) 0.061(2) Uani 1.000000
H10 H 1.2083(7) -0.0586(6) 0.1767(4) 0.073(3) Uiso 1.000000
O2 O 0.5414(11) -0.0416(8) 0.1256(5) 0.130(4) Uani 1.000000
N14 N 0.3370(9) 0.3144(8) 0.3083(4) 0.097(4) Uani 1.000000
C1 C 0.9251(10) 0.3753(6) 0.2051(5) 0.075(3) Uani 1.000000
H1 H 0.9162(10) 0.3381(6) 0.2289(5) 0.090(4) Uiso 1.000000
C72 C 0.1674(8) -0.1701(7) -0.0041(5) 0.070(3) Uani 1.000000
F14 F 0.7690(10) 0.5716(6) 0.0475(4) 0.055(2) Uani 0.500000
C27 C 0.8569(9) 0.1635(8) 0.5020(3) 0.070(3) Uani 1.000000
N27 N 0.4812(9) 0.0117(8) 0.1393(4) 0.088(3) Uani 1.000000
C55 C 0.5842(10) 0.3721(7) 0.1735(5) 0.087(4) Uani 1.000000
H55 H 0.6346(10) 0.3332(7) 0.1670(5) 0.104(5) Uiso 1.000000
C73 C 0.1342(10) -0.2656(8) -0.0047(5) 0.087(4) Uani 1.000000
H73a H 0.1528(10) -0.3006(8) -0.0375(5) 0.104(5) Uiso 1.000000
H73b H 0.0488(10) -0.2820(8) -0.0073(5) 0.104(5) Uiso 1.000000
C23 C 1.0172(10) 0.4477(7) 0.4118(4) 0.071(3) Uani 1.000000
C75 C 0.2588(9) -0.3634(6) 0.1012(4) 0.064(3) Uani 1.000000
H75 H 0.2715(9) -0.4107(6) 0.1161(4) 0.076(3) Uiso 1.000000
C47 C 0.2301(11) 0.0252(10) 0.4072(4) 0.094(4) Uani 1.000000
H47 H 0.2845(11) 0.0080(10) 0.4316(4) 0.112(5) Uiso 1.000000
C53 C 0.1907(9) -0.2803(7) 0.2322(5) 0.071(3) Uani 1.000000
H53 H 0.1710(9) -0.3323(7) 0.2040(5) 0.085(3) Uiso 1.000000
C52 C 0.1284(10) -0.2588(8) 0.2715(5) 0.076(3) Uani 1.000000
H52 H 0.0577(10) -0.2928(8) 0.2752(5) 0.091(4) Uiso 1.000000
B3 B 0.8338(9) 0.6070(7) 0.0079(4) 0.053(2) Uani 1.000000
N28 N 0.5397(11) 0.9154(10) 0.6700(7) 0.129(6) Uani 1.000000
C45 C 0.1429(10) 0.1404(9) 0.3791(4) 0.080(4) Uani 1.000000
C21 C 1.1254(11) 0.5488(8) 0.3690(5) 0.084(4) Uani 1.000000
H21 H 1.1956(11) 0.5858(8) 0.3672(5) 0.101(5) Uiso 1.000000
C31 C 0.6997(9) 0.0378(9) 0.4558(4) 0.080(3) Uani 1.000000
H31 H 0.6188(9) 0.0116(9) 0.4470(4) 0.096(4) Uiso 1.000000
C71 C 0.1128(9) -0.1086(9) 0.0224(5) 0.079(3) Uani 1.000000
H71 H 0.0553(9) -0.1260(9) 0.0420(5) 0.095(4) Uiso 1.000000
C4 C 1.0083(10) 0.4136(7) 0.1302(5) 0.082(4) Uani 1.000000
H4 H 1.0555(10) 0.4045(7) 0.1039(5) 0.099(4) Uiso 1.000000
C51 C 0.1582(11) -0.1338(9) 0.3572(4) 0.082(4) Uani 1.000000
H51a H 0.0806(11) -0.1651(9) 0.3599(4) 0.098(4) Uiso 1.000000
H51b H 0.2160(11) -0.1386(9) 0.3881(4) 0.098(4) Uiso 1.000000
O4 O 0.5903(10) 0.9350(8) 0.7171(5) 0.140(5) Uani 1.000000
C70 C 0.1428(10) -0.0197(8) 0.0204(5) 0.084(4) Uani 1.000000
H70 H 0.1068(10) 0.0221(8) 0.0392(5) 0.101(4) Uiso 1.000000
C38 C 0.7087(13) 0.5558(8) 0.3715(6) 0.101(5) Uani 1.000000
H38 H 0.7800(13) 0.5956(8) 0.3745(6) 0.121(6) Uiso 1.000000
C64 C 0.4399(9) 0.2743(8) 0.0920(5) 0.091(4) Uani 1.000000
C46 C 0.2248(12) 0.1129(10) 0.4158(4) 0.099(5) Uani 1.000000
H46 H 0.2755(12) 0.1546(10) 0.4460(4) 0.119(6) Uiso 1.000000
C2 C 0.8844(14) 0.4969(7) 0.1747(6) 0.104(5) Uani 1.000000
H2 H 0.8465(14) 0.5442(7) 0.1775(6) 0.125(7) Uiso 1.000000
C22 C 1.1217(9) 0.5069(7) 0.4112(4) 0.078(4) Uani 1.000000
H22 H 1.1885(9) 0.5177(7) 0.4393(4) 0.094(4) Uiso 1.000000
C69 C 0.2547(11) -0.1432(9) -0.0313(5) 0.086(3) Uani 1.000000
H69 H 0.2954(11) -0.1839(9) -0.0478(5) 0.103(4) Uiso 1.000000
C43 C 0.3266(13) 0.3543(9) 0.3961(5) 0.100(5) Uani 1.000000
H43 H 0.3422(13) 0.3829(9) 0.4336(5) 0.120(6) Uiso 1.000000
C67 C 0.2274(13) 0.0053(8) -0.0102(5) 0.090(4) Uani 1.000000
C30 C 0.7378(10) 0.1234(9) 0.4879(4) 0.088(4) Uani 1.000000
H30 H 0.6824(10) 0.1545(9) 0.5002(4) 0.105(5) Uiso 1.000000
F10 F 0.854(2) 0.5802(9) -0.0462(6) 0.114(6) Uani 0.500000
B2 B 0.8290(10) -0.2796(7) 0.3038(5) 0.063(3) Uani 1.000000
C37 C 0.5721(11) 0.4239(8) 0.3261(5) 0.094(5) Uani 1.000000
H37 H 0.5493(11) 0.3724(8) 0.2975(5) 0.113(6) Uiso 1.000000
C26 C 0.8983(11) 0.2583(9) 0.5374(4) 0.092(4) Uani 1.000000
H26a H 0.9520(11) 0.2591(9) 0.5712(4) 0.110(5) Uiso 1.000000
H26b H 0.8299(11) 0.2797(9) 0.5478(4) 0.110(5) Uiso 1.000000
C44 C 0.1346(12) 0.2350(10) 0.3877(5) 0.100(5) Uani 1.000000
H44a H 0.0584(12) 0.2387(10) 0.3674(5) 0.120(6) Uiso 1.000000
H44b H 0.1397(12) 0.2607(10) 0.4268(5) 0.120(6) Uiso 1.000000
C3 C 0.9522(13) 0.4830(7) 0.1345(6) 0.101(5) Uani 1.000000
H3 H 0.9596(13) 0.5203(7) 0.1107(6) 0.121(6) Uiso 1.000000
C39 C 0.6420(14) 0.5729(8) 0.4109(6) 0.110(6) Uani 1.000000
H39 H 0.6674(14) 0.6242(8) 0.4396(6) 0.132(7) Uiso 1.000000
C41 C 0.5029(12) 0.4372(8) 0.3639(5) 0.098(5) Uani 1.000000
N21 N 0.449(2) 0.1552(16) 0.0327(8) 0.067(6) Uani 0.500000
C42 C 0.3904(12) 0.3709(9) 0.3583(5) 0.095(5) Uani 1.000000
C66 C 0.2550(15) 0.0975(8) -0.0173(5) 0.132(7) Uani 1.000000
H66a H 0.2850(15) 0.0959(8) -0.0512(5) 0.159(9) Uiso 1.000000
H66b H 0.1815(15) 0.1183(8) -0.0218(5) 0.159(9) Uiso 1.000000
C40 C 0.5365(13) 0.5139(9) 0.4083(6) 0.105(5) Uani 1.000000
H40 H 0.4899(13) 0.5246(9) 0.4347(6) 0.126(6) Uiso 1.000000
F11 F 0.7197(10) 0.5892(9) 0.0043(7) 0.087(4) Uani 0.500000
N20 N 0.513(2) 0.2263(18) 0.0678(10) 0.073(6) Uani 0.500000
C68 C 0.2826(13) -0.0562(10) -0.0343(6) 0.103(5) Uani 1.000000
H68 H 0.3412(13) -0.0394(10) -0.0535(6) 0.124(5) Uiso 1.000000
C59 C 0.5013(18) 0.3710(11) 0.1238(7) 0.048(4) Uani 0.500000
B1 B 0.7984(13) 0.2149(8) 0.2924(6) 0.077(4) Uani 1.000000
C77 C 0.5500(16) 0.0991(11) 0.1720(6) 0.151(8) Uani 1.000000
H77a H 0.549(12) 0.141(3) 0.149(2) 0.227(12) Uiso 1.000000
H77b H 0.515(9) 0.119(5) 0.203(4) 0.227(12) Uiso 1.000000
H77c H 0.631(4) 0.095(3) 0.185(6) 0.227(12) Uiso 1.000000
C60 C 0.5415(19) 0.5031(12) 0.2228(8) 0.062(5) Uani 0.500000
H60 H 0.5607(19) 0.5494(12) 0.2547(8) 0.074(6) Uiso 0.500000
C78 C 0.4865(16) 0.8230(12) 0.6389(10) 0.206(12) Uani 1.000000
H78a H 0.4012(16) 0.813(5) 0.633(9) 0.309(19) Uiso 1.000000
H78b H 0.511(17) 0.812(5) 0.604(4) 0.309(19) Uiso 1.000000
H78c H 0.513(17) 0.7835(12) 0.660(4) 0.309(19) Uiso 1.000000
C58 C 0.458(2) 0.4457(16) 0.1198(9) 0.090(9) Uani 0.500000
H58 H 0.393(2) 0.4416(16) 0.0919(9) 0.108(11) Uiso 0.500000
C62 C 0.394(2) 0.4074(16) 0.1479(8) 0.071(6) Uani 0.500000
H62 H 0.321(2) 0.3955(16) 0.1238(8) 0.085(7) Uiso 0.500000
F12 F 0.9026(18) 0.5822(11) 0.0430(7) 0.110(7) Uani 0.500000
C56 C 0.6046(17) 0.5305(13) 0.1983(9) 0.062(5) Uani 0.500000
H56 H 0.6533(17) 0.5849(13) 0.2182(9) 0.074(6) Uiso 0.500000
C63 C 0.4647(16) 0.3454(13) 0.1431(8) 0.050(4) Uani 0.500000
N22 N 0.499(3) 0.204(2) 0.0968(13) 0.142(18) Uani 0.500000
N23 N 0.444(4) 0.134(3) 0.0573(15) 0.16(2) Uani 0.500000
C61 C 0.432(2) 0.4872(15) 0.1883(9) 0.080(7) Uani 0.500000
H61 H 0.384(2) 0.5286(15) 0.1919(9) 0.097(8) Uiso 0.500000
C57 C 0.511(2) 0.5273(16) 0.1575(10) 0.076(6) Uani 0.500000
H57 H 0.483(2) 0.5781(16) 0.1548(10) 0.092(7) Uiso 0.500000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -6 0.0374
1 0 15 0.0259
-1 -5 -12 0.0323
-7 4 1 0.0462
-1 -2 -14 0.0338
-2 -9 11 0.0116
1 9 -9 0.0082
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
N12 Pt1 N6 89.1(3) . . ?
N26 Pt1 N6 88.9(3) . . ?
N26 Pt1 N12 174.5(3) . . ?
N18 Pt1 N6 175.0(3) . . ?
N18 Pt1 N12 91.6(3) . . ?
N18 Pt1 N26 90.9(3) . . ?
N1 Pd1 N7 90.6(4) . . ?
N13 Pd1 N7 90.5(4) . . ?
N13 Pd1 N1 178.7(3) . . ?
N19 Pd1 N7 179.4(3) . . ?
N19 Pd1 N1 89.7(5) . . ?
N19 Pd1 N13 89.2(5) . . ?
C18 N6 Pt1 123.6(5) . . ?
C17 N6 Pt1 129.7(5) . . ?
C17 N6 C18 106.4(6) . . ?
C15 N5 C16 126.9(7) . . ?
C18 N5 C16 107.7(6) . . ?
C18 N5 C15 125.0(6) . . ?
C35 N12 Pt1 123.6(5) . . ?
C36 N12 Pt1 130.5(7) . . ?
C36 N12 C35 105.7(8) . . ?
C76 N26 Pt1 122.3(6) . . ?
C75 N26 Pt1 131.2(5) . . ?
C75 N26 C76 105.9(7) . . ?
C33 N11 C34 125.8(9) . . ?
C36 N11 C34 107.5(7) . . ?
C36 N11 C33 126.6(8) . . ?
C54 N18 Pt1 128.5(7) . . ?
C53 N18 Pt1 125.0(7) . . ?
C53 N18 C54 106.0(8) . . ?
C74 N25 C76 108.0(8) . . ?
C73 N25 C76 127.0(8) . . ?
C73 N25 C74 125.0(9) . . ?
C20 N7 Pd1 120.1(8) . . ?
C19 N7 Pd1 120.9(8) . . ?
C19 N7 C20 119.0(9) . . ?
C7 N4 N3 111.5(8) . . ?
C8 N4 N3 119.7(8) . . ?
C8 N4 C7 128.8(9) . . ?
H16 C16 N5 126.7(4) . . ?
C17 C16 N5 106.7(7) . . ?
C17 C16 H16 126.7(5) . . ?
C25 N10 N9 110.5(12) . . ?
C26 N10 N9 120.0(9) . . ?
C26 N10 C25 129.5(11) . . ?
H15a C15 N5 108.7(4) . . ?
H15b C15 N5 108.7(4) . . ?
H15b C15 H15a 107.6 . . ?
C14 C15 N5 114.2(6) . . ?
C14 C15 H15a 108.7(4) . . ?
C14 C15 H15b 108.7(4) . . ?
C13 C14 C15 123.6(7) . . ?
C11 C14 C15 118.6(7) . . ?
C11 C14 C13 117.8(8) . . ?
N5 C18 N6 110.3(6) . . ?
H18 C18 N6 124.9(4) . . ?
H18 C18 N5 124.9(4) . . ?
C52 N17 C54 106.7(8) . . ?
C51 N17 C54 127.0(11) . . ?
C51 N17 C52 125.8(10) . . ?
C24 N8 N9 109.9(11) . . ?
C16 C17 N6 108.9(7) . . ?
H17 C17 N6 125.5(4) . . ?
H17 C17 C16 125.5(5) . . ?
C1 N1 Pd1 119.6(9) . . ?
C2 N1 Pd1 122.5(9) . . ?
C2 N1 C1 117.9(12) . . ?
C38 N13 Pd1 120.8(11) . . ?
C37 N13 Pd1 121.6(7) . . ?
C37 N13 C38 117.6(13) . . ?
C6 N2 N3 109.0(10) . . ?
C43 N16 N15 110.2(13) . . ?
C44 N16 N15 119.2(11) . . ?
C44 N16 C43 130.5(11) . . ?
C29 C28 H28 119.4(6) . . ?
C27 C28 H28 119.4(7) . . ?
C27 C28 C29 121.2(10) . . ?
N8 N9 N10 107.2(8) . . ?
H35 C35 N12 125.6(4) . . ?
C34 C35 N12 108.8(8) . . ?
C34 C35 H35 125.6(6) . . ?
C35 C34 N11 107.0(8) . . ?
H34 C34 N11 126.5(5) . . ?
H34 C34 C35 126.5(6) . . ?
H25 C25 N10 127.5(8) . . ?
C24 C25 N10 105.0(10) . . ?
C24 C25 H25 127.5(6) . . ?
N25 C76 N26 110.1(8) . . ?
H76 C76 N26 124.9(5) . . ?
H76 C76 N25 124.9(5) . . ?
N21 N24 C65 111.5(12) . . ?
C66 N24 C65 129.6(12) . . ?
C66 N24 N21 116.2(15) . . ?
N23 N24 C65 109.5(16) . . ?
N23 N24 N21 31(2) . . ?
N23 N24 C66 119.4(18) . . ?
N2 N3 N4 106.2(9) . . ?
H13 C13 C14 119.5(5) . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5(5) . . ?
C7 C6 N2 108.1(9) . . ?
C5 C6 N2 120.8(10) . . ?
C5 C6 C7 131.2(11) . . ?
C29 C32 C33 121.4(9) . . ?
C31 C32 C33 120.2(10) . . ?
C31 C32 C29 118.4(10) . . ?
H74 C74 N25 126.1(5) . . ?
C75 C74 N25 107.9(9) . . ?
C75 C74 H74 126.1(6) . . ?
H12 C12 C13 119.9(5) . . ?
C9 C12 C13 120.3(8) . . ?
C9 C12 H12 119.9(5) . . ?
H11 C11 C14 119.5(5) . . ?
C10 C11 C14 121.1(8) . . ?
C10 C11 H11 119.5(5) . . ?
C47 C50 C49 119.6(12) . . ?
C51 C50 C49 120.9(12) . . ?
C51 C50 C47 119.3(10) . . ?
H20 C20 N7 118.8(6) . . ?
C21 C20 N7 122.3(13) . . ?
C21 C20 H20 118.8(9) . . ?
H19 C19 N7 118.6(6) . . ?
C23 C19 N7 122.9(12) . . ?
C23 C19 H19 118.6(8) . . ?
N17 C54 N18 111.1(10) . . ?
H54 C54 N18 124.4(6) . . ?
H54 C54 N17 124.4(6) . . ?
C8 C9 C12 123.3(8) . . ?
C10 C9 C12 118.4(8) . . ?
C10 C9 C8 118.3(7) . . ?
C6 C7 N4 105.2(10) . . ?
H7 C7 N4 127.4(6) . . ?
H7 C7 C6 127.4(7) . . ?
C32 C33 N11 110.9(8) . . ?
H33a C33 N11 109.5(6) . . ?
H33a C33 C32 109.5(6) . . ?
H33b C33 N11 109.5(5) . . ?
H33b C33 C32 109.5(6) . . ?
H33b C33 H33a 108.1 . . ?
N11 C36 N12 111.1(8) . . ?
H36 C36 N12 124.5(6) . . ?
H36 C36 N11 124.5(5) . . ?
C55 N19 Pd1 120.3(7) . . ?
C60 N19 Pd1 119.1(9) . . ?
C60 N19 C55 114.6(11) . . ?
C56 N19 Pd1 115.8(9) . . ?
C56 N19 C55 119.8(11) . . ?
C56 N19 C60 45.4(11) . . ?
C49 C48 H48 119.0(6) . . ?
C45 C48 H48 119.0(7) . . ?
C45 C48 C49 122.0(10) . . ?
C32 C29 C28 120.3(9) . . ?
H29 C29 C28 119.9(6) . . ?
H29 C29 C32 119.9(6) . . ?
N14 N15 N16 107.5(10) . . ?
H65 C65 N24 127.3(6) . . ?
C64 C65 N24 105.3(9) . . ?
C64 C65 H65 127.3(7) . . ?
C48 C49 C50 119.8(11) . . ?
H49 C49 C50 120.1(8) . . ?
H49 C49 C48 120.1(6) . . ?
C25 C24 N8 107.5(11) . . ?
C23 C24 N8 122.4(13) . . ?
C23 C24 C25 130.0(9) . . ?
C9 C8 N4 114.3(7) . . ?
H8a C8 N4 108.7(5) . . ?
H8a C8 C9 108.7(5) . . ?
H8b C8 N4 108.7(5) . . ?
H8b C8 C9 108.7(5) . . ?
H8b C8 H8a 107.615179679(18) . . ?
C1 C5 C6 120.0(10) . . ?
C4 C5 C6 122.3(13) . . ?
C4 C5 C1 117.7(11) . . ?
C9 C10 C11 121.4(8) . . ?
H10 C10 C11 119.3(5) . . ?
H10 C10 C9 119.3(5) . . ?
C42 N14 N15 108.4(12) . . ?
C5 C1 N1 122.7(11) . . ?
H1 C1 N1 118.6(8) . . ?
H1 C1 C5 118.6(6) . . ?
C71 C72 C73 122.0(11) . . ?
C69 C72 C73 118.9(12) . . ?
C69 C72 C71 119.2(11) . . ?
C30 C27 C28 118.4(11) . . ?
C26 C27 C28 121.3(10) . . ?
C26 C27 C30 120.4(10) . . ?
O2 N27 O1 122.5(13) . . ?
C77 N27 O1 123.0(14) . . ?
C77 N27 O2 114.4(13) . . ?
H55 C55 N19 118.0(6) . . ?
C59 C55 N19 118.0(11) . . ?
C59 C55 H55 113.1(8) . . ?
C63 C55 N19 124.0(12) . . ?
C63 C55 H55 118.0(9) . . ?
C63 C55 C59 33.1(9) . . ?
C72 C73 N25 113.8(8) . . ?
H73a C73 N25 108.8(7) . . ?
H73a C73 C72 108.8(8) . . ?
H73b C73 N25 108.8(6) . . ?
H73b C73 C72 108.8(6) . . ?
H73b C73 H73a 107.7 . . ?
C24 C23 C19 121.3(12) . . ?
C22 C23 C19 116.9(11) . . ?
C22 C23 C24 121.9(9) . . ?
C74 C75 N26 108.1(8) . . ?
H75 C75 N26 126.0(5) . . ?
H75 C75 C74 126.0(6) . . ?
H47 C47 C50 119.5(7) . . ?
C46 C47 C50 120.9(10) . . ?
C46 C47 H47 119.5(7) . . ?
H53 C53 N18 125.7(5) . . ?
C52 C53 N18 108.6(11) . . ?
C52 C53 H53 125.7(8) . . ?
C53 C52 N17 107.6(10) . . ?
H52 C52 N17 126.2(5) . . ?
H52 C52 C53 126.2(8) . . ?
F15 B3 F9 112.1(10) . . ?
F13 B3 F9 116.9(9) . . ?
F13 B3 F15 107.4(10) . . ?
F14 B3 F9 112.6(8) . . ?
F14 B3 F15 104.1(10) . . ?
F14 B3 F13 102.6(10) . . ?
F10 B3 F9 104.9(10) . . ?
F10 B3 F15 72.3(11) . . ?
F10 B3 F13 46.2(9) . . ?
F10 B3 F14 140.2(11) . . ?
F11 B3 F9 101.9(9) . . ?
F11 B3 F15 145.1(13) . . ?
F11 B3 F13 61.1(9) . . ?
F11 B3 F14 53.3(9) . . ?
F11 B3 F10 107.0(14) . . ?
F12 B3 F9 108.7(11) . . ?
F12 B3 F15 40.5(10) . . ?
F12 B3 F13 132.9(13) . . ?
F12 B3 F14 68.5(13) . . ?
F12 B3 F10 111.8(15) . . ?
F12 B3 F11 121.0(16) . . ?
O4 N28 O3 122.1(15) . . ?
C78 N28 O3 115.0(16) . . ?
C78 N28 O4 122.9(19) . . ?
C46 C45 C48 117.3(12) . . ?
C44 C45 C48 121.1(10) . . ?
C44 C45 C46 121.6(11) . . ?
H21 C21 C20 120.5(9) . . ?
C22 C21 C20 119.0(13) . . ?
C22 C21 H21 120.5(7) . . ?
H31 C31 C32 119.5(7) . . ?
C30 C31 C32 121.1(11) . . ?
C30 C31 H31 119.5(6) . . ?
H71 C71 C72 119.7(6) . . ?
C70 C71 C72 120.6(11) . . ?
C70 C71 H71 119.7(8) . . ?
H4 C4 C5 119.8(8) . . ?
C3 C4 C5 120.4(14) . . ?
C3 C4 H4 119.8(10) . . ?
C50 C51 N17 114.4(9) . . ?
H51a C51 N17 108.7(7) . . ?
H51a C51 C50 108.7(6) . . ?
H51b C51 N17 108.7(5) . . ?
H51b C51 C50 108.7(6) . . ?
H51b C51 H51a 107.6 . . ?
H70 C70 C71 120.4(8) . . ?
C67 C70 C71 119.2(13) . . ?
C67 C70 H70 120.4(8) . . ?
H38 C38 N13 118.7(10) . . ?
C39 C38 N13 122.6(15) . . ?
C39 C38 H38 118.7(8) . . ?
N20 C64 C65 103.4(13) . . ?
C59 C64 C65 131.0(11) . . ?
C59 C64 N20 114.7(16) . . ?
C63 C64 C65 125.7(12) . . ?
C63 C64 N20 130.9(14) . . ?
C63 C64 C59 31.3(8) . . ?
N22 C64 C65 108.9(15) . . ?
N22 C64 N20 37.6(19) . . ?
N22 C64 C59 120.1(14) . . ?
N22 C64 C63 113.9(15) . . ?
C45 C46 C47 120.4(12) . . ?
H46 C46 C47 119.8(7) . . ?
H46 C46 C45 119.8(8) . . ?
H2 C2 N1 118.9(8) . . ?
C3 C2 N1 122.2(11) . . ?
C3 C2 H2 118.9(7) . . ?
C21 C22 C23 120.0(9) . . ?
H22 C22 C23 120.0(6) . . ?
H22 C22 C21 120.0(7) . . ?
H69 C69 C72 119.9(8) . . ?
C68 C69 C72 120.2(14) . . ?
C68 C69 H69 119.9(9) . . ?
H43 C43 N16 127.6(9) . . ?
C42 C43 N16 104.9(11) . . ?
C42 C43 H43 127.6(7) . . ?
C66 C67 C70 121.1(16) . . ?
C68 C67 C70 118.6(12) . . ?
C68 C67 C66 120.3(16) . . ?
C31 C30 C27 120.7(10) . . ?
H30 C30 C27 119.7(6) . . ?
H30 C30 C31 119.7(6) . . ?
F8 B2 F7 110.1(7) . . ?
F6 B2 F7 108.6(9) . . ?
F6 B2 F8 112.7(10) . . ?
F5 B2 F7 107.0(10) . . ?
F5 B2 F8 109.8(9) . . ?
F5 B2 F6 108.5(8) . . ?
H37 C37 N13 118.9(7) . . ?
C41 C37 N13 122.3(10) . . ?
C41 C37 H37 118.9(7) . . ?
C27 C26 N10 112.4(8) . . ?
H26a C26 N10 109.1(5) . . ?
H26a C26 C27 109.1(5) . . ?
H26b C26 N10 109.1(6) . . ?
H26b C26 C27 109.1(6) . . ?
H26b C26 H26a 107.9 . . ?
C45 C44 N16 110.4(9) . . ?
H44a C44 N16 109.6(6) . . ?
H44a C44 C45 109.6(7) . . ?
H44b C44 N16 109.6(6) . . ?
H44b C44 C45 109.6(6) . . ?
H44b C44 H44a 108.11209454(2) . . ?
C2 C3 C4 119.2(13) . . ?
H3 C3 C4 120.4(10) . . ?
H3 C3 C2 120.4(7) . . ?
H39 C39 C38 119.9(8) . . ?
C40 C39 C38 120.2(12) . . ?
C40 C39 H39 119.9(9) . . ?
C42 C41 C37 119.8(10) . . ?
C40 C41 C37 119.9(15) . . ?
C40 C41 C42 120.3(15) . . ?
N20 N21 N24 107(2) . . ?
C43 C42 N14 109.0(14) . . ?
C41 C42 N14 120.3(15) . . ?
C41 C42 C43 130.7(11) . . ?
C67 C66 N24 115.2(9) . . ?
H66a C66 N24 108.5(8) . . ?
H66a C66 C67 108.5(10) . . ?
H66b C66 N24 108.5(9) . . ?
H66b C66 C67 108.5(10) . . ?
H66b C66 H66a 107.49299282(3) . . ?
C41 C40 C39 117.3(15) . . ?
H40 C40 C39 121.3(9) . . ?
H40 C40 C41 121.3(10) . . ?
N21 N20 C64 109(2) . . ?
C67 C68 C69 121.9(14) . . ?
H68 C68 C69 119.0(9) . . ?
H68 C68 C67 119.0(8) . . ?
C64 C59 C55 110.3(12) . . ?
C58 C59 C55 119.9(14) . . ?
C58 C59 C64 126.0(15) . . ?
F1 B1 F4 110.9(9) . . ?
F3 B1 F4 108.7(11) . . ?
F3 B1 F1 110.0(11) . . ?
F2 B1 F4 110.7(12) . . ?
F2 B1 F1 109.6(12) . . ?
F2 B1 F3 106.8(10) . . ?
H77a C77 N27 109.5 . . ?
H77b C77 N27 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 N27 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
H60 C60 N19 118.9(8) . . ?
C61 C60 N19 122.2(17) . . ?
C61 C60 H60 118.9(12) . . ?
H78a C78 N28 109.5 . . ?
H78b C78 N28 109.5 . . ?
H78b C78 H78a 109.5 . . ?
H78c C78 N28 109.5 . . ?
H78c C78 H78a 109.5 . . ?
H78c C78 H78b 109.5 . . ?
H58 C58 C59 119.8(10) . . ?
C57 C58 C59 120.4(17) . . ?
C57 C58 H58 119.8(12) . . ?
C63 C62 H62 119.5(12) . . ?
C61 C62 H62 119.5(11) . . ?
C61 C62 C63 121.0(18) . . ?
H56 C56 N19 119.8(8) . . ?
C57 C56 N19 120.3(18) . . ?
C57 C56 H56 119.8(13) . . ?
C64 C63 C55 117.0(15) . . ?
C62 C63 C55 117.7(17) . . ?
C62 C63 C64 119.4(15) . . ?
N23 N22 C64 108(2) . . ?
N22 N23 N24 104(3) . . ?
C62 C61 C60 117.9(17) . . ?
H61 C61 C60 121.0(12) . . ?
H61 C61 C62 121.0(11) . . ?
C56 C57 C58 118(2) . . ?
H57 C57 C58 120.9(12) . . ?
H57 C57 C56 120.9(13) . . ?
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 N6 2.013(6) . ?
Pt1 N12 2.000(7) . ?
Pt1 N26 2.007(7) . ?
Pt1 N18 2.014(7) . ?
Pd1 N7 2.035(8) . ?
Pd1 N1 2.017(11) . ?
Pd1 N13 2.020(12) . ?
Pd1 N19 2.024(8) . ?
F7 B2 1.400(13) . ?
F9 B3 1.391(12) . ?
F8 B2 1.366(13) . ?
N6 C18 1.319(9) . ?
N6 C17 1.380(9) . ?
N5 C16 1.368(9) . ?
N5 C15 1.452(9) . ?
N5 C18 1.343(9) . ?
N12 C35 1.395(12) . ?
N12 C36 1.315(10) . ?
F4 B1 1.383(14) . ?
N26 C76 1.339(11) . ?
N26 C75 1.366(11) . ?
N11 C34 1.360(12) . ?
N11 C33 1.475(10) . ?
N11 C36 1.350(12) . ?
N18 C54 1.313(12) . ?
N18 C53 1.384(13) . ?
F6 B2 1.357(11) . ?
F5 B2 1.395(12) . ?
N25 C76 1.332(11) . ?
N25 C74 1.330(12) . ?
N25 C73 1.473(11) . ?
F1 B1 1.360(13) . ?
F3 B1 1.391(16) . ?
N7 C20 1.346(16) . ?
N7 C19 1.324(15) . ?
N4 N3 1.350(12) . ?
N4 C7 1.326(12) . ?
N4 C8 1.471(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(11) . ?
N10 N9 1.347(14) . ?
N10 C25 1.342(13) . ?
N10 C26 1.468(17) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.504(11) . ?
C14 C13 1.361(11) . ?
C14 C11 1.386(11) . ?
C18 H18 0.9300 . ?
F15 B3 1.358(15) . ?
N17 C54 1.340(12) . ?
N17 C52 1.367(15) . ?
N17 C51 1.469(12) . ?
N8 N9 1.286(15) . ?
N8 C24 1.360(11) . ?
C17 H17 0.9300 . ?
O1 N27 1.196(12) . ?
N1 C1 1.332(12) . ?
N1 C2 1.369(17) . ?
N13 C38 1.339(13) . ?
N13 C37 1.380(17) . ?
N2 N3 1.311(13) . ?
N2 C6 1.365(14) . ?
N16 N15 1.334(13) . ?
N16 C43 1.353(17) . ?
N16 C44 1.514(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(14) . ?
C28 C27 1.385(13) . ?
C35 H35 0.9300 . ?
C35 C34 1.350(11) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.363(18) . ?
C76 H76 0.9300 . ?
N24 C65 1.327(14) . ?
N24 N21 1.26(3) . ?
N24 C66 1.476(12) . ?
N24 N23 1.47(3) . ?
F2 B1 1.354(17) . ?
C13 H13 0.9300 . ?
C13 C12 1.403(12) . ?
C6 C7 1.356(14) . ?
C6 C5 1.455(14) . ?
C32 C33 1.497(15) . ?
C32 C29 1.387(14) . ?
C32 C31 1.382(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.358(12) . ?
O3 N28 1.27(2) . ?
C12 H12 0.9300 . ?
C12 C9 1.372(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(13) . ?
C50 C49 1.384(13) . ?
C50 C47 1.375(17) . ?
C50 C51 1.502(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(13) . ?
C19 H19 0.9300 . ?
C19 C23 1.392(12) . ?
F13 B3 1.388(14) . ?
C54 H54 0.9300 . ?
C9 C8 1.525(12) . ?
C9 C10 1.365(12) . ?
C7 H7 0.9300 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C36 H36 0.9300 . ?
N19 C55 1.337(12) . ?
N19 C60 1.46(2) . ?
N19 C56 1.44(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(16) . ?
C48 C45 1.388(15) . ?
C29 H29 0.9300 . ?
N15 N14 1.302(16) . ?
C65 H65 0.9300 . ?
C65 C64 1.330(12) . ?
C49 H49 0.9300 . ?
C24 C23 1.446(17) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C5 C1 1.416(17) . ?
C5 C4 1.378(16) . ?
C10 H10 0.9300 . ?
O2 N27 1.217(14) . ?
N14 C42 1.358(13) . ?
C1 H1 0.9300 . ?
C72 C73 1.488(14) . ?
C72 C71 1.367(16) . ?
C72 C69 1.369(16) . ?
F14 B3 1.484(14) . ?
C27 C30 1.375(16) . ?
C27 C26 1.519(16) . ?
N27 C77 1.463(15) . ?
C55 H55 0.9300 . ?
C55 C59 1.449(17) . ?
C55 C63 1.420(19) . ?
C73 H73a 0.9700 . ?
C73 H73b 0.9700 . ?
C23 C22 1.402(17) . ?
C75 H75 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.372(19) . ?
C53 H53 0.9300 . ?
C53 C52 1.336(14) . ?
C52 H52 0.9300 . ?
B3 F10 1.409(16) . ?
B3 F11 1.293(15) . ?
B3 F12 1.270(16) . ?
N28 O4 1.186(17) . ?
N28 C78 1.47(2) . ?
C45 C46 1.413(15) . ?
C45 C44 1.488(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(18) . ?
C31 H31 0.9300 . ?
C31 C30 1.372(17) . ?
C71 H71 0.9300 . ?
C71 C70 1.401(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.366(16) . ?
C51 H51a 0.9700 . ?
C51 H51b 0.9700 . ?
C70 H70 0.9300 . ?
C70 C67 1.397(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.37(2) . ?
C64 N20 1.37(3) . ?
C64 C59 1.55(2) . ?
C64 C63 1.47(2) . ?
C64 N22 1.43(3) . ?
C46 H46 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
C22 H22 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.378(18) . ?
C43 H43 0.9300 . ?
C43 C42 1.34(2) . ?
C67 C66 1.491(16) . ?
C67 C68 1.35(2) . ?
C30 H30 0.9300 . ?
C37 H37 0.9300 . ?
C37 C41 1.35(2) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C3 H3 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.39(2) . ?
C41 C42 1.49(2) . ?
C41 C40 1.408(15) . ?
N21 N20 1.29(4) . ?
C66 H66a 0.9700 . ?
C66 H66b 0.9700 . ?
C40 H40 0.9300 . ?
C68 H68 0.9300 . ?
C59 C58 1.38(3) . ?
C77 H77a 0.9600 . ?
C77 H77b 0.9600 . ?
C77 H77c 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.38(3) . ?
C78 H78a 0.9600 . ?
C78 H78b 0.9600 . ?
C78 H78c 0.9600 . ?
C58 H58 0.9300 . ?
C58 C57 1.40(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.38(3) . ?
C62 C61 1.39(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.36(3) . ?
N22 N23 1.30(5) . ?
C61 H61 0.9300 . ?
C57 H57 0.9300 . ?
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 N6 C18 N5 175.4(6) . . . . ?
Pt1 N6 C17 C16 -174.7(8) . . . . ?
Pt1 N12 C35 C34 -174.9(7) . . . . ?
Pt1 N12 C36 N11 174.3(8) . . . . ?
Pt1 N26 C76 N25 173.1(7) . . . . ?
Pt1 N26 C75 C74 -171.2(10) . . . . ?
Pt1 N18 C54 N17 -173.8(8) . . . . ?
Pt1 N18 C53 C52 174.2(9) . . . . ?
Pd1 N7 C20 C21 179.6(7) . . . . ?
Pd1 N7 C19 C23 -179.2(7) . . . . ?
Pd1 N1 C1 C5 -179.2(6) . . . . ?
Pd1 N1 C2 C3 178.9(9) . . . . ?
Pd1 N13 C38 C39 177.9(9) . . . . ?
Pd1 N13 C37 C41 -178.0(9) . . . . ?
Pd1 N19 C55 C59 -163.5(14) . . . . ?
Pd1 N19 C55 C63 158.3(13) . . . . ?
Pd1 N19 C60 C61 -169.7(18) . . . . ?
Pd1 N19 C56 C57 177.2(17) . . . . ?
N6 C18 N5 C16 -0.7(8) . . . . ?
N6 C18 N5 C15 171.6(6) . . . . ?
N6 C17 C16 N5 0.2(8) . . . . ?
N5 C15 C14 C13 9.6(9) . . . . ?
N5 C15 C14 C11 -172.1(7) . . . . ?
N12 C35 C34 N11 0.2(7) . . . . ?
N12 C36 N11 C34 -0.1(8) . . . . ?
N12 C36 N11 C33 -175.1(7) . . . . ?
N26 C76 N25 C74 -1.5(9) . . . . ?
N26 C76 N25 C73 179.6(8) . . . . ?
N26 C75 C74 N25 -1.0(9) . . . . ?
N11 C33 C32 C29 -110.1(9) . . . . ?
N11 C33 C32 C31 68.0(10) . . . . ?
N18 C54 N17 C52 0.5(9) . . . . ?
N18 C54 N17 C51 173.0(8) . . . . ?
N18 C53 C52 N17 -0.7(9) . . . . ?
N25 C73 C72 C71 -84.6(11) . . . . ?
N25 C73 C72 C69 95.7(12) . . . . ?
N7 C20 C21 C22 -1.9(12) . . . . ?
N7 C19 C23 C24 179.3(9) . . . . ?
N7 C19 C23 C22 1.0(11) . . . . ?
N4 N3 N2 C6 0.1(9) . . . . ?
N4 C7 C6 N2 1.8(9) . . . . ?
N4 C7 C6 C5 -179.6(7) . . . . ?
N4 C8 C9 C12 -31.1(11) . . . . ?
N4 C8 C9 C10 151.0(9) . . . . ?
N10 N9 N8 C24 0.3(9) . . . . ?
N10 C25 C24 N8 0.6(8) . . . . ?
N10 C25 C24 C23 177.9(6) . . . . ?
N10 C26 C27 C28 61.4(10) . . . . ?
N10 C26 C27 C30 -118.6(10) . . . . ?
C15 C14 C13 C12 178.4(9) . . . . ?
C15 C14 C11 C10 -177.8(8) . . . . ?
C14 C13 C12 C9 -1.3(11) . . . . ?
C14 C11 C10 C9 -0.2(11) . . . . ?
N17 C51 C50 C49 63.4(11) . . . . ?
N17 C51 C50 C47 -121.6(10) . . . . ?
N8 C24 C23 C19 174.8(9) . . . . ?
N8 C24 C23 C22 -7.0(10) . . . . ?
N1 C1 C5 C6 -179.8(9) . . . . ?
N1 C1 C5 C4 0.7(10) . . . . ?
N1 C2 C3 C4 -0.1(13) . . . . ?
N13 C38 C39 C40 1.4(14) . . . . ?
N13 C37 C41 C42 178.4(11) . . . . ?
N13 C37 C41 C40 -1.1(13) . . . . ?
N2 C6 C5 C1 162.5(9) . . . . ?
N2 C6 C5 C4 -17.9(11) . . . . ?
N16 N15 N14 C42 0.4(11) . . . . ?
N16 C43 C42 N14 0.1(10) . . . . ?
N16 C43 C42 C41 -179.3(8) . . . . ?
N16 C44 C45 C48 -101.7(10) . . . . ?
N16 C44 C45 C46 79.0(12) . . . . ?
C28 C29 C32 C33 178.5(9) . . . . ?
C28 C29 C32 C31 0.3(11) . . . . ?
C28 C27 C30 C31 -0.2(12) . . . . ?
C25 C24 C23 C19 -2.2(12) . . . . ?
C25 C24 C23 C22 176.0(10) . . . . ?
N24 C65 C64 N20 18.9(14) . . . . ?
N24 C65 C64 C59 159.9(13) . . . . ?
N24 C65 C64 C63 -160.3(12) . . . . ?
N24 C65 C64 N22 -20(2) . . . . ?
N24 N21 N20 C64 8(2) . . . . ?
N24 C66 C67 C70 83.6(16) . . . . ?
N24 C66 C67 C68 -97.5(16) . . . . ?
N24 N23 N22 C64 -3(4) . . . . ?
C13 C12 C9 C8 -176.1(9) . . . . ?
C13 C12 C9 C10 1.7(12) . . . . ?
C6 C5 C4 C3 178.7(9) . . . . ?
C32 C31 C30 C27 -0.7(13) . . . . ?
C12 C9 C10 C11 -1.0(10) . . . . ?
C11 C10 C9 C8 177.0(10) . . . . ?
C50 C49 C48 C45 -0.2(12) . . . . ?
C50 C47 C46 C45 0.0(14) . . . . ?
C20 C21 C22 C23 3.3(11) . . . . ?
C19 C23 C22 C21 -2.8(10) . . . . ?
N19 C55 C59 C64 -168.1(17) . . . . ?
N19 C55 C59 C58 -9(2) . . . . ?
N19 C55 C63 C64 160.5(17) . . . . ?
N19 C55 C63 C62 8(2) . . . . ?
N19 C60 C61 C62 14(3) . . . . ?
N19 C56 C57 C58 -15(3) . . . . ?
C48 C45 C46 C47 0.3(12) . . . . ?
N15 N14 C42 C43 -0.3(12) . . . . ?
N15 N14 C42 C41 179.2(10) . . . . ?
C65 C64 N20 N21 -17.2(17) . . . . ?
C65 C64 C59 C55 153(2) . . . . ?
C65 C64 C59 C58 -5(2) . . . . ?
C65 C64 C63 C55 -179.8(17) . . . . ?
C65 C64 C63 C62 -27(2) . . . . ?
C65 C64 N22 N23 15(3) . . . . ?
C24 C23 C22 C21 178.9(9) . . . . ?
C5 C4 C3 C2 1.4(11) . . . . ?
N14 C42 C41 C37 -21.5(13) . . . . ?
N14 C42 C41 C40 158.0(11) . . . . ?
C72 C71 C70 C67 1.5(11) . . . . ?
C72 C69 C68 C67 1.1(14) . . . . ?
C55 C59 C64 N20 -69.5(19) . . . . ?
C55 C59 C64 C63 60(2) . . . . ?
C55 C59 C64 N22 -27(3) . . . . ?
C55 C59 C58 C57 13(3) . . . . ?
C55 C63 C64 N20 1(2) . . . . ?
C55 C63 C64 C59 -68(2) . . . . ?
C55 C63 C64 N22 41(3) . . . . ?
C55 C63 C62 C61 -11(2) . . . . ?
C47 C46 C45 C44 179.6(13) . . . . ?
C71 C70 C67 C66 175.1(9) . . . . ?
C71 C70 C67 C68 -3.8(12) . . . . ?
C70 C67 C68 C69 2.5(12) . . . . ?
C38 C39 C40 C41 0.2(15) . . . . ?
C64 C59 C58 C57 169(3) . . . . ?
C64 C63 C62 C61 -163(2) . . . . ?
C69 C68 C67 C66 -176.4(12) . . . . ?
C43 C42 C41 C37 157.9(14) . . . . ?
C43 C42 C41 C40 -22.6(15) . . . . ?
C37 C41 C40 C39 -0.3(14) . . . . ?
C39 C40 C41 C42 -179.8(11) . . . . ?
C59 C58 C57 C56 -1(4) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C57 0.0100
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.3340 0.1147 -5.6761 0.4582 0.7518 0.4741
0.6645 0.3830 15.1028 -0.1579 0.5391 -0.8273
-0.7359 -4.6125 -11.5120 -0.2669 -0.4403 0.8573
-7.3467 4.1570 1.3710 -0.0233 -0.8827 -0.4694
-0.5541 -2.2001 -14.0422 -0.0105 -0.4934 0.8697
-1.5096 -8.5980 10.5975 -0.9802 0.1285 -0.1506
1.0246 9.3433 -8.6131 0.9915 -0.1296 -0.0088
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 0.500 1.000 0.500 402.6 117.4 '2 CH3NO2BF4'
2 0.201 0.829 0.844 10.9 0.0 ?
3 0.500 0.500 1.000 81.4 17.8 ?
4 0.799 0.171 0.156 10.9 0.0 ?
