#------------------------------------------------------------------------------
#$Date: 2023-02-27 10:27:27 +0200 (Mon, 27 Feb 2023) $
#$Revision: 281149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712420.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_7712420
loop_
_publ_author_name
'Wang, Pei-Pei'
'Tong, Jin'
'Meng, Cong'
'Yuan, Qing'
'Deng, Wei'
'Yu, Shu-Yan'
_publ_section_title
;
 Self-Assembly of Tripyrazolate-Linked [M6L2] Cages for Selective Sensing
 of HSO3- and gas SO2 by Turn-on Fluorescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00083D
_journal_year                    2023
_chemical_formula_moiety
'C120 H78 F18 N26 Pd6, 7(C2 H6 O S), 5(F6 P), 8(C4 H8 O2), 7(H2 O)'
_chemical_formula_sum            'C166 H198 F48 N26 O30 P5 Pd6 S7'
_chemical_formula_weight         4967.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.8350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   55.0704(4)
_cell_length_b                   31.5923(2)
_cell_length_c                   26.9571(2)
_cell_measurement_reflns_used    136187
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2290
_cell_measurement_theta_min      2.7000
_cell_volume                     42212.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  24.00   0.50    1.70    --  -47.73  51.00-147.00   52
  2  ω   -114.00 -40.00   0.50    1.70    --  -47.73 -51.00  66.00  148
  3  ω      4.00  30.00   0.50    1.70    --   47.73 -51.00  66.00   52
  4  ω     78.00 103.00   0.50    1.70    --   47.73  51.00-147.00   50
  5  ω   -129.00 -96.00   0.50    8.00    --  -99.00 -51.00  66.00   66
  6  ω    -54.00 -27.00   0.50    8.00    --  -99.00  51.00-147.00   54
  7  ω     94.00 143.00   0.50    8.00    --  104.70  51.00-147.00   98
  8  ω     34.00  59.00   0.50    8.00    --  104.70 -51.00  66.00   50
  9  ω    -14.00  26.00   0.50    1.70    --  -47.73  19.00   0.00   80
 10  ω    -37.00  24.00   0.50    1.70    --  -47.73  38.00  30.00  122
 11  ω    -23.00  18.00   0.50    1.70    --  -47.73  19.00 -30.00   82
 12  ω   -119.00 -27.00   0.50    1.70    --  -47.73 -77.00  30.00  184
 13  ω     36.00  95.00   0.50    1.70    --   47.73  57.00 -30.00  118
 14  ω     77.00 119.00   0.50    1.70    --   47.73  38.00   0.00   84
 15  ω    -69.00 -27.00   0.50    8.00    --  -99.00  61.00-180.00   84
 16  ω    -69.00 -30.00   0.50    8.00    --  -99.00  61.00-120.00   78
 17  ω   -111.00 -85.00   0.50    8.00    --  -99.00 -61.00 -30.00   52
 18  ω   -111.00 -83.00   0.50    8.00    --  -99.00 -62.00 -36.97   56
 19  ω   -134.00 -82.00   0.50    8.00    --  -99.00 -72.00 -40.76  104
 20  ω   -162.00 -88.00   0.50    8.00    --  -99.00 -61.00 -60.00  148
 21  ω   -101.00 -60.00   0.50    8.00    --  -99.00  77.00 -60.00   82
 22  ω    -57.00 -29.00   0.50    8.00    --  -99.00  77.00 -60.00   56
 23  ω    -69.00 -44.00   0.50    8.00    --  -99.00  61.00   0.00   50
 24  ω   -137.00 -92.00   0.50    8.00    --  -99.00 -49.00 -36.08   90
 25  ω   -171.00-131.00   0.50    8.00    --  -99.00 -61.00 150.00   80
 26  ω   -156.00 -90.00   0.50    8.00    --  -99.00 -45.00 -90.00  132
 27  ω   -168.00-128.00   0.50    8.00    --  -99.00 -75.00 -25.10   80
 28  ω   -170.00-122.00   0.50    8.00    --  -99.00 -77.00   0.00   96
 29  ω   -151.00 -89.00   0.50    8.00    --  -99.00 -15.00 -30.00  124
 30  ω   -102.00 -77.00   0.50    8.00    --  -99.00 -77.00   0.00   50
 31  ω   -168.00-102.00   0.50    8.00    --  -99.00 -45.00  90.00  132
 32  ω   -136.00 -86.00   0.50    8.00    --  -99.00 -61.00   0.00  100
 33  ω   -116.00 -85.00   0.50    8.00    --  -99.00 -61.00 150.00   62
 34  ω   -167.00 -86.00   0.50    8.00    --  -99.00 -77.00  30.00  162
 35  ω   -153.00-103.00   0.50    8.00    --  -99.00 -61.00-180.00  100
 36  ω    -67.00 -40.00   0.50    8.00    --  -99.00  61.00  60.00   54
 37  ω   -103.00 -78.00   0.50    8.00    --  -99.00 -77.00 -30.00   50
 38  ω     34.00  70.00   0.50    8.00    --  104.70 -61.00  30.00   72
 39  ω    146.00 171.00   0.50    8.00    --  104.70  30.00  30.00   50
 40  ω     33.00  65.00   0.50    8.00    --  104.70 -61.00 -90.00   64
 41  ω    100.00 127.00   0.50    8.00    --  104.70  30.00  30.00   54
 42  ω     41.00  66.00   0.50    8.00    --  104.70 -61.00  90.00   50
 43  ω    145.00 172.00   0.50    8.00    --  104.70  30.00 150.00   54
 44  ω     94.00 120.00   0.50    8.00    --  104.70  30.00 150.00   52
 45  ω     34.00  71.00   0.50    8.00    --  104.70 -61.00 -60.00   74
 46  ω     33.00  58.00   0.50    8.00    --  104.70 -61.00-120.00   50
 47  ω     79.00 105.00   0.50    8.00    --  104.70 -95.00-120.00   52
 48  ω     41.00  67.00   0.50    8.00    --  104.70 -95.00-120.00   52
 49  ω    103.00 178.00   0.50    8.00    --  104.70  30.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0164143000
_diffrn_orient_matrix_UB_12      0.0231522000
_diffrn_orient_matrix_UB_13      0.0253137000
_diffrn_orient_matrix_UB_21      0.0438281000
_diffrn_orient_matrix_UB_22      -0.0199563000
_diffrn_orient_matrix_UB_23      0.0168256000
_diffrn_orient_matrix_UB_31      0.0329168000
_diffrn_orient_matrix_UB_32      0.0380085000
_diffrn_orient_matrix_UB_33      -0.0065641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            301265
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.116
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             20088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.082
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         42932
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²+999.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3211
_refine_ls_wR_factor_ref         0.3255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36391
_reflns_number_total             42932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00083d2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        42212.4(6)
_cod_database_code               7712420
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     2207168977
_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   0.410
_shelx_estimated_absorpt_t_min   0.364
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C10 \\sim F3-C10 \\sim F2-C10 \\sim F78-C10 \\sim F77-C10 \\sim F79-C10
 with sigma of 0.02
 F77-F78 \\sim F78-F79 \\sim F77-F79
 with sigma of 0.02
 F2-F1 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 F41-F38 \\sim F38-F40
 with sigma of 0.02
 P6-F80 \\sim P6-F81 \\sim P6-F82 \\sim P6-F85 \\sim P6-F83 \\sim P6-F84
 with sigma of 0.02
 F82-F81 \\sim F81-F83 \\sim F82-F80 \\sim F80-F83 \\sim F80-F85 \\sim F85-F81
 with sigma of 0.02
 F16-F18 \\sim F18-F17 \\sim F16-F17
 with sigma of 0.01
 F17-C04A \\sim F16-C04A \\sim F18-C04A
 with sigma of 0.02
3. Rigid bond restraints
 P5, F44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N17 \\sim C75 \\sim C74 \\sim C73 \\sim C72 \\sim C71: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F81 \\sim P6 \\sim F82 \\sim F83 \\sim F85 \\sim F84 \\sim F80: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
N15 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C30) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F18) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(F77)=Sof(F78)=Sof(F79)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Fixed Sof: P6(0.5) F82(0.5) F83(0.5) F85(0.5) F84(0.5) F80(0.5) F81(0.5)
6.a Me refined with riding coordinates:
 C30(H30A,H30B,H30C)
6.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C63(H63), C62(H62), C61(H61), C74(H74), C73(H73), C72(H72),
 C71(H71), C104(H104), C103(H103), C102(H102), C101(H101), C01K(H01K), C2(H2),
 C02B(H02B), C02C(H02C), C02Q(H02Q), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C32(H32), C033(H033), C33(H33),
 C35(H35), C36(H36), C38(H38), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
  C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C67(H67), C68(H68),
 C69(H69), C70(H70), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91),
 C92(H92), C93(H93), C94(H94), C97(H97), C98(H98), C99(H99), C100(H100),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C117(H117), C118(H118), C119(H119), C120(H120)
6.c Fitted hexagon refined as free rotating group:
 N15(C65,C64,C63,C62,C61), N17(C75,C74,C73,C72,C71), N23(C105,C104,C103,C102,
 C101)
6.d Idealised Me refined as rotating group:
 C03S(H03A,H03B,H03C), C05U(H05A,H05B,H05C), C23(H23A,H23B,H23C)
;
_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 1.867
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1 Pd 0.21694(2) 0.26952(2) 0.23776(4) 0.0754(3) Uani 1 1 d . . . . .
Pd2 Pd 0.16776(2) 0.22239(3) 0.22971(5) 0.0858(3) Uani 1 1 d . . . . .
Pd3 Pd 0.40834(2) 0.49197(2) 0.27059(3) 0.0680(2) Uani 1 1 d . . . . .
Pd4 Pd 0.40823(2) 0.39418(2) 0.27043(3) 0.05746(18) Uani 1 1 d . . . . .
Pd5 Pd 0.42864(2) 0.00372(3) 0.27694(5) 0.0818(3) Uani 1 1 d . . . . .
Pd6 Pd 0.37978(2) 0.05372(2) 0.26979(4) 0.0648(2) Uani 1 1 d . . . . .
F1 F 0.1967(9) 0.0982(7) 0.327(2) 0.20(2) Uani 0.41(5) 1 d D U P A 1
F2 F 0.1674(4) 0.1432(12) 0.2951(15) 0.121(16) Uani 0.41(5) 1 d D . P A 1
F3 F 0.1918(6) 0.1420(17) 0.3775(9) 0.148(19) Uani 0.41(5) 1 d D . P A 1
F4 F 0.3524(4) 0.5370(4) 0.2784(5) 0.209(8) Uani 1 1 d . . . . .
F5 F 0.3453(2) 0.5266(3) 0.3456(7) 0.171(6) Uani 1 1 d . . . . .
F6 F 0.38345(18) 0.5471(2) 0.3578(5) 0.135(4) Uani 1 1 d . . . . .
F7 F 0.4965(2) 0.0302(5) 0.4357(8) 0.200(7) Uani 1 1 d . . . . .
F8 F 0.50489(18) 0.0806(4) 0.4036(7) 0.206(7) Uani 1 1 d . . . . .
F9 F 0.48886(17) 0.0244(5) 0.3562(6) 0.195(7) Uani 1 1 d . . . . .
F10 F 0.1576(3) 0.1232(4) 0.1815(6) 0.174(6) Uani 1 1 d . . . . .
F11 F 0.1343(2) 0.1511(4) 0.1039(7) 0.207(6) Uani 1 1 d . U . . .
F12 F 0.1607(2) 0.1022(3) 0.1109(5) 0.133(3) Uani 1 1 d . . . . .
F13 F 0.3653(3) 0.5493(2) 0.1839(5) 0.168(6) Uani 1 1 d . . . . .
F14 F 0.3278(2) 0.5334(3) 0.1235(7) 0.192(7) Uani 1 1 d . . . . .
F15 F 0.3607(4) 0.5372(4) 0.1104(8) 0.206(7) Uani 1 1 d . . . . .
F16 F 0.4602(3) 0.0810(4) 0.1640(7) 0.216(8) Uani 1 1 d D . . . .
F17 F 0.4713(3) 0.0542(6) 0.2349(6) 0.311(15) Uani 1 1 d D . . . .
F18 F 0.4497(3) 0.0236(4) 0.1684(8) 0.224(7) Uani 1 1 d D U . . .
F77 F 0.2028(6) 0.1162(9) 0.3757(10) 0.166(15) Uani 0.59(5) 1 d D . P A 2
F78 F 0.1865(8) 0.1093(9) 0.2909(15) 0.199(19) Uani 0.59(5) 1 d D . P A 2
F79 F 0.1701(5) 0.1528(12) 0.3262(18) 0.27(3) Uani 0.59(5) 1 d D . P A 2
N1 N 0.35702(16) 0.2365(2) 0.3775(4) 0.065(2) Uani 1 1 d . . . . .
N2 N 0.22557(17) 0.2234(3) 0.2943(5) 0.079(3) Uani 1 1 d . . . . .
N3 N 0.20281(17) 0.2019(3) 0.2900(6) 0.097(4) Uani 1 1 d . . . . .
N4 N 0.38803(17) 0.4638(3) 0.3089(4) 0.069(2) Uani 1 1 d . . . . .
N5 N 0.38992(15) 0.4219(3) 0.3131(4) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.43694(17) 0.0480(3) 0.3356(5) 0.083(3) Uani 1 1 d . . . . .
N7 N 0.41543(18) 0.0713(3) 0.3323(4) 0.076(3) Uani 1 1 d . . . . .
N8 N 0.31467(16) 0.2398(2) 0.1420(4) 0.062(2) Uani 1 1 d . . . . .
N9 N 0.20497(18) 0.2225(3) 0.1823(4) 0.077(3) Uani 1 1 d . . . . .
N10 N 0.1833(2) 0.2022(3) 0.1786(5) 0.083(3) Uani 1 1 d . . . . .
N11 N 0.37852(17) 0.4223(2) 0.2035(4) 0.064(2) Uani 1 1 d . . . . .
N12 N 0.37950(18) 0.4639(3) 0.2014(4) 0.074(2) Uani 1 1 d . . . . .
N13 N 0.39607(18) 0.0762(3) 0.2209(4) 0.070(2) Uani 1 1 d . . . . .
N14 N 0.41779(18) 0.0530(3) 0.2246(5) 0.081(3) Uani 1 1 d . . . . .
N15 N 0.22634(19) 0.3176(2) 0.2890(4) 0.095(3) Uani 1 1 d G U . . .
C65 C 0.2227(2) 0.3569(3) 0.2637(3) 0.097(3) Uani 1 1 d G U . . .
C64 C 0.2291(2) 0.39360(19) 0.2954(5) 0.109(4) Uani 1 1 d G U . . .
H64 H 0.226574 0.420496 0.278111 0.131 Uiso 1 1 calc R U . . .
C63 C 0.2391(2) 0.3909(3) 0.3524(4) 0.122(4) Uani 1 1 d G U . . .
H63 H 0.243479 0.415954 0.374034 0.146 Uiso 1 1 calc R U . . .
C62 C 0.2428(2) 0.3515(3) 0.3777(3) 0.135(4) Uani 1 1 d G U . . .
H62 H 0.249635 0.349702 0.416639 0.162 Uiso 1 1 calc R U . . .
C61 C 0.2364(2) 0.3149(2) 0.3460(4) 0.110(4) Uani 1 1 d G U . . .
H61 H 0.238885 0.287991 0.363321 0.131 Uiso 1 1 calc R U . . .
N16 N 0.2061(2) 0.3174(3) 0.1837(5) 0.082(3) Uani 1 1 d . . . . .
N17 N 0.15308(19) 0.2455(3) 0.2789(5) 0.119(4) Uani 1 1 d G U . . .
C75 C 0.1263(2) 0.2582(4) 0.2514(4) 0.118(4) Uani 1 1 d G U . . .
C74 C 0.11292(17) 0.2737(4) 0.2810(5) 0.132(4) Uani 1 1 d G U . . .
H74 H 0.094622 0.282441 0.262175 0.159 Uiso 1 1 calc R U . . .
C73 C 0.1263(2) 0.2765(4) 0.3381(5) 0.142(5) Uani 1 1 d G U . . .
H73 H 0.117146 0.287134 0.358316 0.170 Uiso 1 1 calc R U . . .
C72 C 0.1531(2) 0.2638(4) 0.3656(4) 0.145(5) Uani 1 1 d G U . . .
H72 H 0.162210 0.265710 0.404663 0.174 Uiso 1 1 calc R U . . .
C71 C 0.16646(16) 0.2483(4) 0.3361(5) 0.128(4) Uani 1 1 d G U . . .
H71 H 0.184751 0.239594 0.354870 0.153 Uiso 1 1 calc R U . . .
N18 N 0.13203(18) 0.2447(3) 0.1724(6) 0.089(3) Uani 1 1 d . . . . .
N19 N 0.43707(17) 0.5197(3) 0.3385(4) 0.074(2) Uani 1 1 d . . . . .
N20 N 0.42945(19) 0.5211(3) 0.2350(4) 0.077(3) Uani 1 1 d . . . . .
N21 N 0.43766(13) 0.3643(2) 0.3340(3) 0.0532(17) Uani 1 1 d . . . . .
N22 N 0.42901(16) 0.3716(3) 0.2309(4) 0.063(2) Uani 1 1 d . . . . .
N23 N 0.4179(2) -0.0416(2) 0.2194(5) 0.098(3) Uani 1 1 d G . . . .
C105 C 0.4263(2) -0.0818(3) 0.2410(5) 0.118(6) Uani 1 1 d G . . . .
C104 C 0.4214(3) -0.1163(2) 0.2058(7) 0.161(9) Uani 1 1 d G . . . .
H104 H 0.427182 -0.143733 0.220577 0.193 Uiso 1 1 calc R U . . .
C103 C 0.4080(3) -0.1105(4) 0.1491(6) 0.180(12) Uani 1 1 d G . . . .
H103 H 0.404649 -0.134041 0.125089 0.216 Uiso 1 1 calc R U . . .
C102 C 0.3996(3) -0.0703(5) 0.1276(4) 0.185(12) Uani 1 1 d G . . . .
H102 H 0.390419 -0.066357 0.088790 0.222 Uiso 1 1 calc R U . . .
C101 C 0.4045(2) -0.0358(3) 0.1627(5) 0.115(5) Uani 1 1 d G . . . .
H101 H 0.398722 -0.008365 0.147979 0.138 Uiso 1 1 calc R U . . .
N24 N 0.4383(2) -0.0476(4) 0.3252(6) 0.099(4) Uani 1 1 d . . . . .
N25 N 0.36469(19) 0.0253(3) 0.3175(4) 0.067(2) Uani 1 1 d . . . . .
N26 N 0.34293(16) 0.0396(3) 0.2105(4) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.3288(2) 0.2302(3) 0.3670(5) 0.070(3) Uani 1 1 d . . . . .
C01K C 0.36248(19) 0.1525(3) 0.2145(5) 0.064(2) Uani 1 1 d . . . . .
H01K H 0.369011 0.137581 0.248492 0.077 Uiso 1 1 calc R U . . .
C01U C 0.3927(2) 0.1095(4) 0.1880(5) 0.071(3) Uani 1 1 d . . . . .
C01W C 0.4272(3) 0.0732(4) 0.1921(6) 0.085(4) Uani 1 1 d . . . . .
C2 C 0.3238(2) 0.2065(4) 0.4043(6) 0.084(3) Uani 1 1 d . . . . .
H2 H 0.338096 0.195765 0.436789 0.101 Uiso 1 1 calc R U . . .
C02B C 0.3436(2) 0.1855(3) 0.2036(4) 0.064(2) Uani 1 1 d . . . . .
H02B H 0.337963 0.193729 0.230832 0.076 Uiso 1 1 calc R U . . .
C02C C 0.3423(2) 0.1944(3) 0.1140(5) 0.068(3) Uani 1 1 d . . . . .
H02C H 0.335559 0.208819 0.079678 0.082 Uiso 1 1 calc R U . . .
C02Q C 0.3613(2) 0.1619(3) 0.1259(5) 0.066(2) Uani 1 1 d . . . . .
H02Q H 0.367121 0.153829 0.098809 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2965(2) 0.1988(4) 0.3923(5) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.292375 0.182885 0.417504 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2761(2) 0.2137(3) 0.3455(5) 0.074(3) Uani 1 1 d . . . . .
C04A C 0.4524(3) 0.0583(4) 0.1898(7) 0.137(8) Uani 1 1 d D . . . .
C5 C 0.2828(3) 0.2375(6) 0.3109(7) 0.120(6) Uani 1 1 d . . . . .
H5 H 0.268679 0.248607 0.278411 0.143 Uiso 1 1 calc R U . . .
C6 C 0.3089(3) 0.2461(5) 0.3207(6) 0.101(4) Uani 1 1 d . . . . .
H6 H 0.312831 0.262714 0.295763 0.121 Uiso 1 1 calc R U . . .
C7 C 0.2471(2) 0.2018(4) 0.3324(6) 0.081(3) Uani 1 1 d . . . . .
C8 C 0.2390(3) 0.1680(4) 0.3530(6) 0.096(4) Uani 1 1 d . . . . .
H8 H 0.249853 0.147569 0.379000 0.115 Uiso 1 1 calc R U . . .
C9 C 0.2109(2) 0.1707(6) 0.3270(7) 0.117(6) Uani 1 1 d . . . . .
C10 C 0.1921(2) 0.1379(4) 0.3296(6) 0.115(6) Uani 1 1 d D . . . .
C11 C 0.3632(2) 0.2794(3) 0.3690(5) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.3636(2) 0.3104(4) 0.4060(5) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.361168 0.303537 0.437806 0.093 Uiso 1 1 calc R U . . .
C13 C 0.3679(2) 0.3522(3) 0.3944(5) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.368230 0.373983 0.419047 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3715(2) 0.3628(4) 0.3491(5) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.3717(2) 0.3317(3) 0.3138(5) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.374866 0.338623 0.282791 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3673(2) 0.2902(3) 0.3239(5) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.367087 0.268710 0.299102 0.086 Uiso 1 1 calc R U . . .
C17 C 0.3751(2) 0.4077(3) 0.3392(5) 0.067(3) Uani 1 1 d . . . . .
C18 C 0.3629(3) 0.4446(4) 0.3509(6) 0.082(3) Uani 1 1 d . . . . .
H18 H 0.351246 0.445918 0.368495 0.098 Uiso 1 1 calc R U . . .
C19 C 0.3719(2) 0.4760(3) 0.3308(5) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.3638(3) 0.5225(4) 0.3292(7) 0.102(5) Uani 1 1 d . . . . .
C022 C 0.3335(2) 0.2053(3) 0.1541(4) 0.062(2) Uani 1 1 d . . . . .
C026 C 0.3716(2) 0.1418(3) 0.1750(5) 0.070(3) Uani 1 1 d . . . . .
C31 C 0.29010(19) 0.2323(3) 0.1445(4) 0.062(2) Uani 1 1 d . . . . .
C32 C 0.2783(2) 0.2601(3) 0.1652(5) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.286883 0.286500 0.178606 0.084 Uiso 1 1 calc R U . . .
C033 C 0.4128(2) 0.1094(4) 0.1695(6) 0.080(3) Uani 1 1 d . . . . .
H033 H 0.415836 0.129614 0.146628 0.096 Uiso 1 1 calc R U . . .
C33 C 0.2543(2) 0.2515(3) 0.1677(5) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.246187 0.272437 0.180907 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2420(2) 0.2118(3) 0.1508(5) 0.067(3) Uani 1 1 d . . . . .
C35 C 0.2531(2) 0.1835(4) 0.1280(5) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.244415 0.157233 0.114073 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2766(2) 0.1930(3) 0.1255(5) 0.073(3) Uani 1 1 d . . . . .
H36 H 0.284283 0.172686 0.110488 0.088 Uiso 1 1 calc R U . . .
C37 C 0.2171(2) 0.1999(4) 0.1554(5) 0.080(3) Uani 1 1 d . . . . .
C38 C 0.2004(2) 0.1641(4) 0.1310(6) 0.086(4) Uani 1 1 d . . . . .
H38 H 0.202861 0.143246 0.108221 0.103 Uiso 1 1 calc R U . . .
C39 C 0.1805(3) 0.1662(4) 0.1468(6) 0.090(4) Uani 1 1 d . . . . .
C40 C 0.1574(3) 0.1353(5) 0.1370(10) 0.114(6) Uani 1 1 d . . . . .
C41 C 0.3251(2) 0.2811(3) 0.1447(4) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.3526(2) 0.2891(3) 0.1717(4) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.364638 0.266124 0.187450 0.072 Uiso 1 1 calc R U . . .
C43 C 0.36283(19) 0.3291(3) 0.1761(4) 0.065(2) Uani 1 1 d . . . . .
H43 H 0.381776 0.333152 0.195293 0.078 Uiso 1 1 calc R U . . .
C44 C 0.3462(2) 0.3640(3) 0.1533(4) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.3186(2) 0.3563(3) 0.1232(4) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.306766 0.379063 0.105445 0.080 Uiso 1 1 calc R U . . .
C46 C 0.3084(2) 0.3159(3) 0.1191(4) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.289598 0.311421 0.098332 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3555(2) 0.4090(4) 0.1615(5) 0.071(3) Uani 1 1 d . . . . .
C48 C 0.3426(2) 0.4445(3) 0.1323(5) 0.083(4) Uani 1 1 d . . . . .
H48 H 0.326361 0.444980 0.099079 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3574(3) 0.4788(4) 0.1598(5) 0.086(4) Uani 1 1 d . . . . .
C50 C 0.3519(3) 0.5232(4) 0.1460(7) 0.111(6) Uani 1 1 d . . . . .
C51 C 0.3732(2) 0.2036(3) 0.3752(5) 0.067(3) Uani 1 1 d . . . . .
C52 C 0.3999(2) 0.2106(4) 0.3899(6) 0.091(4) Uani 1 1 d . . . . .
H52 H 0.407460 0.237740 0.402839 0.109 Uiso 1 1 calc R U . . .
C53 C 0.4165(2) 0.1772(4) 0.3859(6) 0.093(4) Uani 1 1 d . . . . .
H53 H 0.434848 0.182981 0.394280 0.112 Uiso 1 1 calc R U . . .
C54 C 0.4068(2) 0.1374(4) 0.3704(5) 0.077(3) Uani 1 1 d . . . . .
C55 C 0.3792(2) 0.1298(3) 0.3581(4) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.372055 0.102073 0.348449 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3626(2) 0.1619(3) 0.3601(4) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.344288 0.156162 0.351380 0.078 Uiso 1 1 calc R U . . .
C57 C 0.4241(2) 0.1044(3) 0.3656(5) 0.073(3) Uani 1 1 d . . . . .
C58 C 0.4526(2) 0.1029(4) 0.3921(6) 0.086(4) Uani 1 1 d . . . . .
H58 H 0.464531 0.122312 0.418294 0.104 Uiso 1 1 calc R U . . .
C59 C 0.4593(3) 0.0677(4) 0.3718(7) 0.090(4) Uani 1 1 d . . . . .
C60 C 0.4872(3) 0.0511(5) 0.3848(10) 0.115(6) Uani 1 1 d . . . . .
C66 C 0.2124(3) 0.3569(4) 0.2060(6) 0.088(4) Uani 1 1 d . . . . .
C67 C 0.2072(3) 0.3915(4) 0.1763(10) 0.125(6) Uani 1 1 d . . . . .
H67 H 0.209850 0.418647 0.192866 0.150 Uiso 1 1 calc R U . . .
C68 C 0.1970(5) 0.3867(6) 0.1165(10) 0.157(9) Uani 1 1 d . . . . .
H68 H 0.196278 0.410147 0.093844 0.189 Uiso 1 1 calc R U . . .
C69 C 0.1885(4) 0.3470(5) 0.0939(8) 0.137(7) Uani 1 1 d . . . . .
H69 H 0.179128 0.343977 0.055074 0.164 Uiso 1 1 calc R U . . .
C70 C 0.1936(3) 0.3116(5) 0.1276(7) 0.106(5) Uani 1 1 d . . . . .
H70 H 0.188647 0.284094 0.112196 0.127 Uiso 1 1 calc R U . . .
C76 C 0.1158(3) 0.2575(5) 0.1940(8) 0.107(5) Uani 1 1 d . . . . .
C77 C 0.0898(3) 0.2687(7) 0.1588(11) 0.144(8) Uani 1 1 d . . . . .
H77 H 0.077251 0.276234 0.172842 0.173 Uiso 1 1 calc R U . . .
C78 C 0.0817(4) 0.2690(8) 0.0988(11) 0.156(8) Uani 1 1 d . . . . .
H78 H 0.064657 0.280153 0.074407 0.188 Uiso 1 1 calc R U . . .
C79 C 0.0989(3) 0.2530(5) 0.0776(8) 0.121(6) Uani 1 1 d . . . . .
H79 H 0.093876 0.248929 0.039450 0.146 Uiso 1 1 calc R U . . .
C80 C 0.1240(3) 0.2439(5) 0.1189(8) 0.102(5) Uani 1 1 d . . . . .
H80 H 0.137244 0.235907 0.107107 0.122 Uiso 1 1 calc R U . . .
C81 C 0.4400(2) 0.5143(4) 0.3890(6) 0.080(3) Uani 1 1 d . . . . .
H81 H 0.428047 0.495942 0.395590 0.097 Uiso 1 1 calc R U . . .
C82 C 0.4599(3) 0.5348(5) 0.4322(6) 0.102(4) Uani 1 1 d . . . . .
H82 H 0.460814 0.532355 0.468122 0.122 Uiso 1 1 calc R U . . .
C83 C 0.4784(3) 0.5587(5) 0.4241(6) 0.098(4) Uani 1 1 d . . . . .
H83 H 0.493119 0.571459 0.454093 0.118 Uiso 1 1 calc R U . . .
C84 C 0.4750(3) 0.5638(4) 0.3712(6) 0.089(4) Uani 1 1 d . . . . .
H84 H 0.487375 0.580544 0.363754 0.107 Uiso 1 1 calc R U . . .
C85 C 0.4537(2) 0.5445(4) 0.3287(6) 0.085(4) Uani 1 1 d . . . . .
C86 C 0.4499(3) 0.5472(5) 0.2718(6) 0.091(4) Uani 1 1 d . . . . .
C87 C 0.4647(3) 0.5688(6) 0.2509(7) 0.111(5) Uani 1 1 d . . . . .
H87 H 0.479596 0.585192 0.275368 0.133 Uiso 1 1 calc R U . . .
C88 C 0.4595(3) 0.5682(6) 0.1984(8) 0.113(5) Uani 1 1 d . . . . .
H88 H 0.468856 0.586648 0.184958 0.135 Uiso 1 1 calc R U . . .
C89 C 0.4400(4) 0.5401(6) 0.1620(7) 0.120(6) Uani 1 1 d . . . . .
H89 H 0.437254 0.536374 0.124982 0.144 Uiso 1 1 calc R U . . .
C90 C 0.4247(3) 0.5177(4) 0.1841(6) 0.090(4) Uani 1 1 d . . . . .
H90 H 0.410474 0.499707 0.160679 0.108 Uiso 1 1 calc R U . . .
C91 C 0.4405(2) 0.3632(3) 0.3842(5) 0.066(3) Uani 1 1 d . . . . .
H91 H 0.428408 0.379071 0.393475 0.079 Uiso 1 1 calc R U . . .
C92 C 0.4614(3) 0.3388(5) 0.4268(6) 0.098(4) Uani 1 1 d . . . . .
H92 H 0.463279 0.338423 0.463502 0.118 Uiso 1 1 calc R U . . .
C93 C 0.4782(3) 0.3168(5) 0.4123(6) 0.094(4) Uani 1 1 d . . . . .
H93 H 0.492118 0.300444 0.439430 0.113 Uiso 1 1 calc R U . . .
C94 C 0.4757(2) 0.3172(4) 0.3584(6) 0.083(3) Uani 1 1 d . . . . .
H94 H 0.487603 0.301412 0.348637 0.100 Uiso 1 1 calc R U . . .
C95 C 0.4550(2) 0.3416(3) 0.3194(5) 0.067(3) Uani 1 1 d . . . . .
C96 C 0.4501(2) 0.3463(3) 0.2623(5) 0.067(3) Uani 1 1 d . . . . .
C97 C 0.4648(2) 0.3259(4) 0.2381(6) 0.083(3) Uani 1 1 d . . . . .
H97 H 0.478319 0.305667 0.258088 0.099 Uiso 1 1 calc R U . . .
C98 C 0.4592(3) 0.3359(5) 0.1847(6) 0.089(4) Uani 1 1 d . . . . .
H98 H 0.469891 0.324164 0.168310 0.107 Uiso 1 1 calc R U . . .
C99 C 0.4378(3) 0.3634(5) 0.1539(5) 0.094(4) Uani 1 1 d . . . . .
H99 H 0.433421 0.369772 0.116516 0.113 Uiso 1 1 calc R U . . .
C100 C 0.4240(2) 0.3801(4) 0.1791(5) 0.074(3) Uani 1 1 d . . . . .
H100 H 0.409712 0.399082 0.158930 0.089 Uiso 1 1 calc R U . . .
C106 C 0.4378(3) -0.0844(4) 0.3009(9) 0.112(6) Uani 1 1 d . . . . .
C107 C 0.4450(5) -0.1208(7) 0.3295(12) 0.157(9) Uani 1 1 d . . . . .
H107 H 0.445298 -0.146387 0.311378 0.188 Uiso 1 1 calc R U . . .
C108 C 0.4519(4) -0.1208(6) 0.3859(13) 0.167(11) Uani 1 1 d . . . . .
H108 H 0.455095 -0.146748 0.405680 0.201 Uiso 1 1 calc R U . . .
C109 C 0.4541(4) -0.0826(6) 0.4127(10) 0.149(8) Uani 1 1 d . . . . .
H109 H 0.461201 -0.081647 0.451685 0.178 Uiso 1 1 calc R U . . .
C110 C 0.4457(3) -0.0448(5) 0.3812(9) 0.117(6) Uani 1 1 d . . . . .
H110 H 0.445188 -0.018533 0.397945 0.140 Uiso 1 1 calc R U . . .
C111 C 0.3788(3) 0.0172(3) 0.3700(5) 0.073(3) Uani 1 1 d . . . . .
H111 H 0.397519 0.023333 0.387938 0.088 Uiso 1 1 calc R U . . .
C112 C 0.3655(3) -0.0006(4) 0.3990(6) 0.088(4) Uani 1 1 d . . . . .
H112 H 0.375159 -0.005632 0.437495 0.106 Uiso 1 1 calc R U . . .
C113 C 0.3404(4) -0.0102(5) 0.3737(7) 0.105(5) Uani 1 1 d . . . . .
H113 H 0.332106 -0.022302 0.394835 0.126 Uiso 1 1 calc R U . . .
C114 C 0.3240(3) -0.0040(4) 0.3163(6) 0.094(4) Uani 1 1 d . . . . .
H114 H 0.305381 -0.011020 0.298234 0.112 Uiso 1 1 calc R U . . .
C115 C 0.3386(2) 0.0137(3) 0.2892(5) 0.073(3) Uani 1 1 d . . . . .
C116 C 0.3258(2) 0.0212(4) 0.2297(5) 0.068(3) Uani 1 1 d . . . . .
C117 C 0.2990(3) 0.0133(4) 0.1944(6) 0.089(4) Uani 1 1 d . . . . .
H117 H 0.286966 0.003655 0.208628 0.107 Uiso 1 1 calc R U . . .
C118 C 0.2899(3) 0.0196(5) 0.1383(6) 0.102(4) Uani 1 1 d . . . . .
H118 H 0.272463 0.010779 0.112675 0.122 Uiso 1 1 calc R U . . .
C119 C 0.3072(3) 0.0391(5) 0.1212(6) 0.095(4) Uani 1 1 d . . . . .
H119 H 0.300674 0.047040 0.083548 0.115 Uiso 1 1 calc R U . . .
C120 C 0.3342(2) 0.0479(3) 0.1575(5) 0.075(3) Uani 1 1 d . . . . .
H120 H 0.346021 0.059671 0.143990 0.090 Uiso 1 1 calc R U . . .
S2 S 0.44309(14) 0.0435(3) 0.5106(5) 0.211(4) Uani 1 1 d . . . . .
S1 S 0.49565(8) 0.42782(13) 0.33415(18) 0.1036(11) Uani 1 1 d . . . B 3
P2 P 0.49506(10) 0.20482(18) 0.5036(3) 0.142(2) Uani 1 1 d . . . . .
P5 P 0.250000 0.250000 0.500000 0.151(3) Uani 1 2 d S U P . .
P3 P 0.44475(13) 0.3556(2) 0.0061(3) 0.1398(18) Uani 1 1 d . . . . .
P6 P 0.35725(16) -0.1072(3) 0.2610(6) 0.170(5) Uani 0.5 1 d D U P . .
P4 P 0.35127(12) 0.03279(15) 0.0300(2) 0.1179(15) Uani 1 1 d . . . . .
P1 P 0.43989(9) 0.4306(2) 0.51124(19) 0.1284(18) Uani 1 1 d . . . . .
F24 F 0.4179(2) 0.4341(4) 0.5336(5) 0.154(4) Uani 1 1 d . . . . .
F30 F 0.4816(2) 0.2058(4) 0.4396(5) 0.172(5) Uani 1 1 d . . . . .
F19 F 0.4597(2) 0.4144(5) 0.5670(5) 0.182(6) Uani 1 1 d . . . . .
F34 F 0.4603(3) 0.3412(4) 0.0647(5) 0.165(5) Uani 1 1 d . . . . .
F29 F 0.4784(4) 0.1665(4) 0.5038(6) 0.219(8) Uani 1 1 d . . . . .
F40 F 0.3773(5) 0.0489(6) 0.0805(6) 0.301(14) Uani 1 1 d D . . . .
F21 F 0.4600(2) 0.4289(5) 0.4849(5) 0.182(6) Uani 1 1 d . . . . .
F28 F 0.4758(3) 0.2364(5) 0.5022(7) 0.207(6) Uani 1 1 d . . . . .
F33 F 0.4698(3) 0.3706(5) 0.0009(7) 0.196(6) Uani 1 1 d . . . . .
F38 F 0.3348(4) 0.0684(4) 0.0400(6) 0.256(11) Uani 1 1 d D . . . .
F45 F 0.2286(4) 0.2505(7) 0.4323(8) 0.273(11) Uani 1 1 d . . . . .
F20 F 0.4496(3) 0.4736(5) 0.5343(6) 0.203(7) Uani 1 1 d . . . . .
F26 F 0.5167(4) 0.1697(5) 0.5001(6) 0.213(7) Uani 1 1 d . . . . .
F31 F 0.4264(5) 0.3717(9) -0.0568(9) 0.357(18) Uani 1 1 d . . . . .
F43 F 0.2606(4) 0.2993(5) 0.5090(7) 0.218(6) Uani 1 1 d . U . . .
F36 F 0.4407(4) 0.4000(5) 0.0307(8) 0.225(7) Uani 1 1 d . . . . .
F32 F 0.4467(6) 0.3110(8) -0.0147(12) 0.350(17) Uani 1 1 d . . . . .
F42 F 0.3555(3) 0.0631(3) -0.0122(5) 0.151(4) Uani 1 1 d . . . . .
F25 F 0.5090(3) 0.2060(4) 0.5683(5) 0.184(6) Uani 1 1 d . . . . .
F23 F 0.4282(2) 0.3825(5) 0.4884(5) 0.180(6) Uani 1 1 d . . . . .
F37 F 0.3693(3) -0.0048(4) 0.0211(5) 0.160(4) Uani 1 1 d . . . . .
F39 F 0.3464(3) 0.0017(4) 0.0714(6) 0.180(6) Uani 1 1 d . . . . .
F41 F 0.3265(3) 0.0152(5) -0.0192(7) 0.212(7) Uani 1 1 d D . . . .
F22 F 0.4198(3) 0.4514(6) 0.4561(5) 0.213(7) Uani 1 1 d . . . . .
F27 F 0.5144(3) 0.2412(5) 0.5026(7) 0.243(9) Uani 1 1 d . . . . .
F44 F 0.2731(5) 0.2352(9) 0.4832(11) 0.317(11) Uani 1 1 d . U . . .
F35 F 0.4176(3) 0.3422(6) 0.0146(8) 0.231(7) Uani 1 1 d . . . . .
O2 O 0.4379(2) 0.0115(5) 0.4630(5) 0.147(5) Uani 1 1 d . . . . .
O1 O 0.47023(19) 0.4471(3) 0.2913(4) 0.105(3) Uani 1 1 d . . . . .
F82 F 0.3779(3) -0.1306(6) 0.2636(10) 0.193(8) Uani 0.5 1 d D U P . .
C03S C 0.4976(3) 0.4397(5) 0.3993(6) 0.109(5) Uani 1 1 d . . . . .
H03A H 0.498668 0.470422 0.404646 0.164 Uiso 1 1 calc R U . B 3
H03B H 0.513674 0.426353 0.427784 0.164 Uiso 1 1 calc R U . B 3
H03C H 0.481460 0.428895 0.401764 0.164 Uiso 1 1 calc R U . B 3
F83 F 0.3351(3) -0.0872(5) 0.2552(9) 0.187(8) Uani 0.5 1 d D U P . .
F85 F 0.3739(3) -0.0739(5) 0.2918(9) 0.177(7) Uani 0.5 1 d D U P . .
C05U C 0.5226(4) 0.4601(6) 0.3377(7) 0.124(6) Uani 1 1 d . . . . .
H05A H 0.527859 0.451737 0.308730 0.186 Uiso 1 1 calc R U . B 3
H05B H 0.538039 0.456640 0.373836 0.186 Uiso 1 1 calc R U . B 3
H05C H 0.516894 0.489788 0.332571 0.186 Uiso 1 1 calc R U . B 3
F84 F 0.3401(3) -0.1393(6) 0.2344(14) 0.202(9) Uani 0.5 1 d D U P . .
F80 F 0.3610(3) -0.1238(6) 0.3090(9) 0.168(8) Uani 0.5 1 d D U P . .
C23 C 0.4736(4) 0.0652(8) 0.5357(10) 0.173(10) Uani 1 1 d . . . . .
H23A H 0.485992 0.046091 0.529569 0.260 Uiso 1 1 calc R U . . .
H23B H 0.480025 0.070147 0.575337 0.260 Uiso 1 1 calc R U . . .
H23C H 0.472625 0.092199 0.517065 0.260 Uiso 1 1 calc R U . . .
F81 F 0.3565(5) -0.0875(8) 0.2163(9) 0.257(12) Uani 0.5 1 d D U P . .
C30 C 0.4400(8) 0.0229(14) 0.5594(16) 0.29(2) Uani 1 1 d . U . C 4
H30A H 0.443425 0.044083 0.588260 0.431 Uiso 1 1 calc R U . C 4
H30B H 0.421577 0.011918 0.546683 0.431 Uiso 1 1 calc R U . C 4
H30C H 0.452895 -0.000395 0.574239 0.431 Uiso 1 1 calc R U . C 4
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'
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'
P P 0.2955 0.4335 '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'
S S 0.3331 0.5567 '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
N2 Pd1 Pd2 66.7(2) . . ?
N9 Pd1 Pd2 65.6(3) . . ?
N9 Pd1 N2 85.5(4) . . ?
N15 Pd1 Pd2 112.7(3) . . ?
N15 Pd1 N2 97.1(4) . . ?
N15 Pd1 N9 176.1(4) . . ?
N15 Pd1 N16 80.3(4) . . ?
N16 Pd1 Pd2 110.2(3) . . ?
N16 Pd1 N2 175.0(4) . . ?
N16 Pd1 N9 96.8(4) . . ?
N3 Pd2 Pd1 65.5(3) . . ?
N3 Pd2 N10 84.7(5) . . ?
N3 Pd2 N18 176.6(6) . . ?
N10 Pd2 Pd1 64.5(3) . . ?
N10 Pd2 N18 98.6(5) . . ?
N17 Pd2 Pd1 112.8(3) . . ?
N17 Pd2 N3 96.0(5) . . ?
N17 Pd2 N10 176.7(4) . . ?
N17 Pd2 N18 80.6(5) . . ?
N18 Pd2 Pd1 115.3(3) . . ?
N4 Pd3 Pd4 64.0(2) . . ?
N4 Pd3 N12 83.9(4) . . ?
N12 Pd3 Pd4 64.3(3) . . ?
N19 Pd3 Pd4 115.7(3) . . ?
N19 Pd3 N4 96.7(4) . . ?
N19 Pd3 N12 179.4(4) . . ?
N20 Pd3 Pd4 117.1(3) . . ?
N20 Pd3 N4 177.9(4) . . ?
N20 Pd3 N12 98.2(4) . . ?
N20 Pd3 N19 81.3(4) . . ?
N5 Pd4 Pd3 64.4(2) . . ?
N5 Pd4 N11 84.7(4) . . ?
N11 Pd4 Pd3 64.2(2) . . ?
N21 Pd4 Pd3 117.9(2) . . ?
N21 Pd4 N5 97.8(3) . . ?
N21 Pd4 N11 177.2(3) . . ?
N22 Pd4 Pd3 110.8(2) . . ?
N22 Pd4 N5 174.2(3) . . ?
N22 Pd4 N11 96.2(4) . . ?
N22 Pd4 N21 81.4(3) . . ?
N6 Pd5 Pd6 65.3(2) . . ?
N14 Pd5 Pd6 64.6(2) . . ?
N14 Pd5 N6 84.8(4) . . ?
N23 Pd5 Pd6 111.5(3) . . ?
N23 Pd5 N6 175.6(4) . . ?
N23 Pd5 N14 96.5(4) . . ?
N23 Pd5 N24 80.2(5) . . ?
N24 Pd5 Pd6 115.9(3) . . ?
N24 Pd5 N6 98.5(5) . . ?
N24 Pd5 N14 176.6(6) . . ?
N7 Pd6 Pd5 65.3(3) . . ?
N13 Pd6 Pd5 66.0(2) . . ?
N13 Pd6 N7 84.3(4) . . ?
N13 Pd6 N25 174.2(3) . . ?
N25 Pd6 Pd5 109.0(2) . . ?
N25 Pd6 N7 96.4(4) . . ?
N26 Pd6 Pd5 119.4(2) . . ?
N26 Pd6 N7 175.2(4) . . ?
N26 Pd6 N13 98.1(4) . . ?
N26 Pd6 N25 81.6(4) . . ?
C11 N1 C1 113.6(8) . . ?
C51 N1 C1 122.4(9) . . ?
C51 N1 C11 119.9(9) . . ?
N3 N2 Pd1 112.7(7) . . ?
C7 N2 Pd1 140.8(8) . . ?
C7 N2 N3 105.9(9) . . ?
N2 N3 Pd2 115.1(8) . . ?
C9 N3 Pd2 137.1(7) . . ?
C9 N3 N2 107.7(9) . . ?
N5 N4 Pd3 116.1(7) . . ?
C19 N4 Pd3 136.6(7) . . ?
C19 N4 N5 107.2(9) . . ?
N4 N5 Pd4 115.0(7) . . ?
N4 N5 C17 109.2(8) . . ?
C17 N5 Pd4 134.9(7) . . ?
N7 N6 Pd5 115.5(8) . . ?
C59 N6 Pd5 135.8(8) . . ?
C59 N6 N7 106.9(10) . . ?
N6 N7 Pd6 113.9(8) . . ?
C57 N7 Pd6 135.4(7) . . ?
C57 N7 N6 109.6(10) . . ?
C31 N8 C022 118.3(8) . . ?
C31 N8 C41 122.1(8) . . ?
C41 N8 C022 116.8(8) . . ?
N10 N9 Pd1 114.1(8) . . ?
N10 N9 C37 109.8(9) . . ?
C37 N9 Pd1 134.3(8) . . ?
N9 N10 Pd2 115.7(8) . . ?
N9 N10 C39 107.4(10) . . ?
C39 N10 Pd2 135.4(8) . . ?
N12 N11 Pd4 116.2(6) . . ?
N12 N11 C47 108.6(8) . . ?
C47 N11 Pd4 134.8(7) . . ?
N11 N12 Pd3 115.0(7) . . ?
N11 N12 C49 110.4(9) . . ?
C49 N12 Pd3 132.5(8) . . ?
N14 N13 Pd6 112.8(7) . . ?
C01U N13 Pd6 137.6(7) . . ?
C01U N13 N14 109.5(9) . . ?
N13 N14 Pd5 116.7(7) . . ?
C01W N14 Pd5 137.5(8) . . ?
C01W N14 N13 105.6(9) . . ?
C65 N15 Pd1 114.1(5) . . ?
C65 N15 C61 120.0 . . ?
C61 N15 Pd1 125.9(5) . . ?
N15 C65 C66 116.5(7) . . ?
C64 C65 N15 120.0 . . ?
C64 C65 C66 123.5(7) . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
N15 C61 H61 120.0 . . ?
C62 C61 N15 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 N16 Pd1 115.6(10) . . ?
C66 N16 C70 121.1(12) . . ?
C70 N16 Pd1 123.2(8) . . ?
C75 N17 Pd2 113.5(6) . . ?
C75 N17 C71 120.0 . . ?
C71 N17 Pd2 126.5(6) . . ?
N17 C75 C74 120.0 . . ?
N17 C75 C76 114.6(10) . . ?
C74 C75 C76 125.2(10) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
N17 C71 H71 120.0 . . ?
C72 C71 N17 120.0 . . ?
C72 C71 H71 120.0 . . ?
C76 N18 Pd2 112.9(11) . . ?
C80 N18 Pd2 125.6(10) . . ?
C80 N18 C76 121.3(13) . . ?
C81 N19 Pd3 125.3(8) . . ?
C81 N19 C85 120.3(10) . . ?
C85 N19 Pd3 114.4(9) . . ?
C86 N20 Pd3 112.5(9) . . ?
C90 N20 Pd3 125.2(9) . . ?
C90 N20 C86 122.3(11) . . ?
C91 N21 Pd4 126.2(6) . . ?
C91 N21 C95 120.1(8) . . ?
C95 N21 Pd4 113.6(7) . . ?
C96 N22 Pd4 114.2(7) . . ?
C100 N22 Pd4 125.6(8) . . ?
C100 N22 C96 120.2(9) . . ?
C105 N23 Pd5 113.4(6) . . ?
C105 N23 C101 120.0 . . ?
C101 N23 Pd5 126.5(6) . . ?
N23 C105 C106 114.7(9) . . ?
C104 C105 N23 120.0 . . ?
C104 C105 C106 125.0(9) . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
N23 C101 H101 120.0 . . ?
C102 C101 N23 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 N24 Pd5 116.4(13) . . ?
C106 N24 C110 121.9(14) . . ?
C110 N24 Pd5 121.7(11) . . ?
C111 N25 Pd6 124.1(8) . . ?
C111 N25 C115 122.7(10) . . ?
C115 N25 Pd6 113.1(7) . . ?
C116 N26 Pd6 114.3(7) . . ?
C120 N26 Pd6 125.5(7) . . ?
C120 N26 C116 120.1(9) . . ?
C2 C1 N1 117.8(10) . . ?
C6 C1 N1 119.7(11) . . ?
C6 C1 C2 122.4(11) . . ?
C02B C01K H01K 120.2 . . ?
C026 C01K H01K 120.2 . . ?
C026 C01K C02B 119.6(10) . . ?
N13 C01U C026 124.8(10) . . ?
N13 C01U C033 109.5(9) . . ?
C033 C01U C026 125.7(10) . . ?
N14 C01W C04A 120.1(11) . . ?
N14 C01W C033 111.7(10) . . ?
C033 C01W C04A 127.8(11) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(11) . . ?
C3 C2 H2 121.3 . . ?
C01K C02B H02B 120.1 . . ?
C022 C02B C01K 119.8(10) . . ?
C022 C02B H02B 120.1 . . ?
C02Q C02C H02C 120.7 . . ?
C02Q C02C C022 118.6(10) . . ?
C022 C02C H02C 120.7 . . ?
C02C C02Q H02Q 119.3 . . ?
C026 C02Q C02C 121.4(10) . . ?
C026 C02Q H02Q 119.3 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.5(11) . . ?
C3 C4 C7 119.4(11) . . ?
C5 C4 C7 123.0(11) . . ?
F16 C04A F17 105.9(12) . . ?
F16 C04A F18 105.1(11) . . ?
F16 C04A C01W 114.3(11) . . ?
F17 C04A F18 104.6(10) . . ?
F17 C04A C01W 113.6(13) . . ?
F18 C04A C01W 112.5(13) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.4(13) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C5 117.9(13) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
N2 C7 C4 121.8(10) . . ?
C8 C7 N2 111.6(10) . . ?
C8 C7 C4 126.5(11) . . ?
C7 C8 H8 128.2 . . ?
C7 C8 C9 103.6(12) . . ?
C9 C8 H8 128.2 . . ?
N3 C9 C8 111.0(10) . . ?
N3 C9 C10 122.4(11) . . ?
C8 C9 C10 125.2(13) . . ?
F1 C10 F3 103.7(17) . . ?
F1 C10 C9 121(3) . . ?
F2 C10 F1 105.1(18) . . ?
F2 C10 F3 103.5(17) . . ?
F2 C10 C9 115(2) . . ?
F3 C10 C9 106.7(19) . . ?
F77 C10 C9 111.9(14) . . ?
F78 C10 F77 104.3(15) . . ?
F78 C10 C9 111.9(17) . . ?
F79 C10 F77 106.5(16) . . ?
F79 C10 F78 108.1(16) . . ?
F79 C10 C9 114(2) . . ?
C12 C11 N1 118.7(10) . . ?
C16 C11 N1 121.0(9) . . ?
C16 C11 C12 120.2(10) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(11) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(10) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 119.7(11) . . ?
C13 C14 C17 118.9(10) . . ?
C15 C14 C17 121.4(11) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(11) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.4(10) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N5 C17 C14 124.7(9) . . ?
N5 C17 C18 106.7(10) . . ?
C18 C17 C14 128.5(10) . . ?
C17 C18 H18 128.7 . . ?
C19 C18 C17 102.6(11) . . ?
C19 C18 H18 128.7 . . ?
N4 C19 C18 114.1(9) . . ?
N4 C19 C20 120.9(11) . . ?
C18 C19 C20 124.9(11) . . ?
F4 C20 C19 111.3(12) . . ?
F5 C20 F4 103.5(14) . . ?
F5 C20 F6 108.6(13) . . ?
F5 C20 C19 110.9(14) . . ?
F6 C20 F4 108.0(16) . . ?
F6 C20 C19 113.9(11) . . ?
C02B C022 N8 121.4(9) . . ?
C02B C022 C02C 120.8(10) . . ?
C02C C022 N8 117.8(9) . . ?
C01K C026 C01U 119.6(10) . . ?
C02Q C026 C01K 119.7(10) . . ?
C02Q C026 C01U 120.7(10) . . ?
N8 C31 C36 119.6(9) . . ?
C32 C31 N8 123.9(9) . . ?
C32 C31 C36 116.5(10) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(10) . . ?
C33 C32 H32 118.7 . . ?
C01U C033 H033 128.2 . . ?
C01W C033 C01U 103.7(10) . . ?
C01W C033 H033 128.2 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(11) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C37 122.5(10) . . ?
C35 C34 C33 118.7(10) . . ?
C35 C34 C37 118.9(10) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(11) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.3(11) . . ?
C35 C36 H36 118.9 . . ?
N9 C37 C34 126.2(10) . . ?
N9 C37 C38 106.8(11) . . ?
C38 C37 C34 126.9(12) . . ?
C37 C38 H38 127.2 . . ?
C39 C38 C37 105.6(12) . . ?
C39 C38 H38 127.2 . . ?
N10 C39 C40 119.4(13) . . ?
C38 C39 N10 110.3(10) . . ?
C38 C39 C40 130.3(14) . . ?
F10 C40 F11 111.8(16) . . ?
F10 C40 F12 108.8(14) . . ?
F10 C40 C39 111.6(16) . . ?
F11 C40 F12 105.1(18) . . ?
F11 C40 C39 111.6(13) . . ?
F12 C40 C39 107.7(13) . . ?
C42 C41 N8 121.4(9) . . ?
C42 C41 C46 116.4(9) . . ?
C46 C41 N8 122.1(9) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(9) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(9) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 117.1(9) . . ?
C43 C44 C47 124.9(9) . . ?
C45 C44 C47 118.0(9) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.9(9) . . ?
C45 C46 H46 119.1 . . ?
N11 C47 C44 124.0(9) . . ?
N11 C47 C48 106.7(10) . . ?
C48 C47 C44 129.2(10) . . ?
C47 C48 H48 126.3 . . ?
C49 C48 C47 107.4(11) . . ?
C49 C48 H48 126.3 . . ?
N12 C49 C48 106.7(10) . . ?
N12 C49 C50 124.8(11) . . ?
C48 C49 C50 128.3(12) . . ?
F13 C50 F15 95.7(15) . . ?
F13 C50 C49 116.0(12) . . ?
F14 C50 F13 110.4(16) . . ?
F14 C50 F15 102.2(14) . . ?
F14 C50 C49 116.0(14) . . ?
F15 C50 C49 113.9(17) . . ?
N1 C51 C56 121.1(9) . . ?
C52 C51 N1 119.8(11) . . ?
C52 C51 C56 119.0(10) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(12) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.7(11) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C55 117.5(11) . . ?
C53 C54 C57 120.3(11) . . ?
C55 C54 C57 122.2(10) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(10) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.8(9) . . ?
C55 C56 H56 120.1 . . ?
N7 C57 C54 124.7(10) . . ?
N7 C57 C58 107.9(10) . . ?
C58 C57 C54 127.2(11) . . ?
C57 C58 H58 127.5 . . ?
C59 C58 C57 105.0(12) . . ?
C59 C58 H58 127.5 . . ?
N6 C59 C58 110.5(10) . . ?
N6 C59 C60 121.5(13) . . ?
C58 C59 C60 128.0(14) . . ?
F7 C60 C59 106.9(15) . . ?
F8 C60 F7 93.7(18) . . ?
F8 C60 C59 111.0(14) . . ?
F9 C60 F7 101.9(15) . . ?
F9 C60 F8 121.2(17) . . ?
F9 C60 C59 117.4(17) . . ?
N16 C66 C65 112.9(11) . . ?
C67 C66 C65 123.6(14) . . ?
C67 C66 N16 123.2(16) . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.6(16) . . ?
C68 C67 H67 121.2 . . ?
C67 C68 H68 120.9 . . ?
C69 C68 C67 118.1(17) . . ?
C69 C68 H68 120.9 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(19) . . ?
C70 C69 H69 119.7 . . ?
N16 C70 C69 118.2(15) . . ?
N16 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
N18 C76 C75 117.4(13) . . ?
N18 C76 C77 118.5(18) . . ?
C77 C76 C75 124.1(17) . . ?
C76 C77 H77 120.7 . . ?
C76 C77 C78 118.6(17) . . ?
C78 C77 H77 120.7 . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.9(17) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 124.3 . . ?
C80 C79 C78 111(2) . . ?
C80 C79 H79 124.3 . . ?
N18 C80 C79 128.8(17) . . ?
N18 C80 H80 115.6 . . ?
C79 C80 H80 115.6 . . ?
N19 C81 H81 119.5 . . ?
N19 C81 C82 121.0(13) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.3(15) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 121.2 . . ?
C82 C83 C84 117.6(12) . . ?
C84 C83 H83 121.2 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(13) . . ?
C85 C84 H84 120.1 . . ?
N19 C85 C84 120.9(14) . . ?
N19 C85 C86 116.9(11) . . ?
C84 C85 C86 122.0(13) . . ?
N20 C86 C85 114.5(12) . . ?
C87 C86 N20 116.4(13) . . ?
C87 C86 C85 128.9(14) . . ?
C86 C87 H87 118.4 . . ?
C88 C87 C86 123.1(15) . . ?
C88 C87 H87 118.4 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(15) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 122.1 . . ?
C88 C89 C90 115.8(15) . . ?
C90 C89 H89 122.1 . . ?
N20 C90 C89 121.7(14) . . ?
N20 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
N21 C91 H91 118.8 . . ?
N21 C91 C92 122.4(10) . . ?
C92 C91 H91 118.8 . . ?
C91 C92 H92 121.4 . . ?
C93 C92 C91 117.2(12) . . ?
C93 C92 H92 121.4 . . ?
C92 C93 H93 119.1 . . ?
C92 C93 C94 121.9(11) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 H94 121.1 . . ?
C93 C94 C95 117.8(11) . . ?
C95 C94 H94 121.1 . . ?
N21 C95 C94 120.6(10) . . ?
N21 C95 C96 114.9(9) . . ?
C94 C95 C96 124.5(10) . . ?
N22 C96 C95 115.5(9) . . ?
N22 C96 C97 119.5(11) . . ?
C97 C96 C95 125.0(11) . . ?
C96 C97 H97 120.9 . . ?
C98 C97 C96 118.2(13) . . ?
C98 C97 H97 120.9 . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.6(12) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 121.2 . . ?
C100 C99 C98 117.5(12) . . ?
C100 C99 H99 121.2 . . ?
N22 C100 C99 123.6(12) . . ?
N22 C100 H100 118.2 . . ?
C99 C100 H100 118.2 . . ?
N24 C106 C105 113.9(12) . . ?
N24 C106 C107 122(2) . . ?
C107 C106 C105 124.0(18) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120(2) . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.5 . . ?
C109 C108 C107 119(2) . . ?
C109 C108 H108 120.5 . . ?
C108 C109 H109 120.3 . . ?
C108 C109 C110 119(2) . . ?
C110 C109 H109 120.3 . . ?
N24 C110 C109 117.4(19) . . ?
N24 C110 H110 121.3 . . ?
C109 C110 H110 121.3 . . ?
N25 C111 H111 120.8 . . ?
N25 C111 C112 118.4(12) . . ?
C112 C111 H111 120.8 . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.1(13) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 117.7 . . ?
C112 C113 C114 124.7(13) . . ?
C114 C113 H113 117.7 . . ?
C113 C114 H114 123.8 . . ?
C115 C114 C113 112.4(13) . . ?
C115 C114 H114 123.8 . . ?
N25 C115 C114 121.3(12) . . ?
N25 C115 C116 117.4(9) . . ?
C114 C115 C116 121.2(11) . . ?
N26 C116 C115 113.3(9) . . ?
N26 C116 C117 120.9(11) . . ?
C117 C116 C115 125.7(11) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 C116 119.5(13) . . ?
C118 C117 H117 120.2 . . ?
C117 C118 H118 121.3 . . ?
C119 C118 C117 117.4(14) . . ?
C119 C118 H118 121.3 . . ?
C118 C119 H119 118.9 . . ?
C118 C119 C120 122.1(13) . . ?
C120 C119 H119 118.9 . . ?
N26 C120 C119 119.4(11) . . ?
N26 C120 H120 120.3 . . ?
C119 C120 H120 120.3 . . ?
O2 S2 C23 113.3(13) . . ?
C30 S2 O2 112.3(18) . . ?
C30 S2 C23 107.2(17) . . ?
O1 S1 C03S 108.3(8) . . ?
O1 S1 C05U 106.7(7) . . ?
C03S S1 C05U 98.0(8) . . ?
F30 P2 F26 87.5(9) . . ?
F30 P2 F25 177.4(8) . . ?
F30 P2 F27 88.0(8) . . ?
F29 P2 F30 91.4(7) . . ?
F29 P2 F26 85.3(10) . . ?
F29 P2 F25 91.0(8) . . ?
F29 P2 F27 174.2(12) . . ?
F28 P2 F30 88.2(9) . . ?
F28 P2 F29 96.5(11) . . ?
F28 P2 F26 175.4(10) . . ?
F28 P2 F25 90.4(10) . . ?
F28 P2 F27 89.2(10) . . ?
F25 P2 F26 93.7(7) . . ?
F25 P2 F27 89.7(9) . . ?
F27 P2 F26 88.9(11) . . ?
F45 P5 F45 180.0 7_556 . ?
F43 P5 F45 100.8(9) . . ?
F43 P5 F45 79.2(9) 7_556 . ?
F43 P5 F45 100.8(9) 7_556 7_556 ?
F43 P5 F45 79.2(9) . 7_556 ?
F43 P5 F43 180.0 . 7_556 ?
F44 P5 F45 92.1(12) 7_556 . ?
F44 P5 F45 87.9(12) 7_556 7_556 ?
F44 P5 F45 92.1(12) . 7_556 ?
F44 P5 F45 87.9(12) . . ?
F44 P5 F43 87.5(12) 7_556 . ?
F44 P5 F43 92.5(12) 7_556 7_556 ?
F44 P5 F43 92.5(12) . . ?
F44 P5 F43 87.5(12) . 7_556 ?
F44 P5 F44 180.0 7_556 . ?
F34 P3 F33 93.8(9) . . ?
F34 P3 F31 176.7(14) . . ?
F34 P3 F36 87.0(9) . . ?
F34 P3 F32 90.4(14) . . ?
F34 P3 F35 84.9(9) . . ?
F33 P3 F31 89.1(11) . . ?
F33 P3 F36 93.4(9) . . ?
F33 P3 F32 92.4(11) . . ?
F33 P3 F35 175.9(10) . . ?
F31 P3 F35 92.1(12) . . ?
F36 P3 F31 91.3(14) . . ?
F36 P3 F35 82.6(9) . . ?
F32 P3 F31 91.0(16) . . ?
F32 P3 F36 173.8(12) . . ?
F32 P3 F35 91.6(11) . . ?
F82 P6 F85 93.6(12) . . ?
F82 P6 F84 89.5(13) . . ?
F82 P6 F81 89.7(9) . . ?
F83 P6 F82 173.8(15) . . ?
F83 P6 F85 92.6(11) . . ?
F83 P6 F84 84.4(11) . . ?
F83 P6 F80 92.8(8) . . ?
F83 P6 F81 90.4(9) . . ?
F84 P6 F85 175.0(17) . . ?
F80 P6 F82 87.9(9) . . ?
F80 P6 F85 86.4(10) . . ?
F80 P6 F84 89.8(19) . . ?
F80 P6 F81 172.4(14) . . ?
F81 P6 F85 86.6(9) . . ?
F81 P6 F84 97(2) . . ?
F40 P4 F42 93.6(9) . . ?
F40 P4 F37 88.9(11) . . ?
F40 P4 F39 87.8(9) . . ?
F38 P4 F40 89.7(8) . . ?
F38 P4 F42 88.0(7) . . ?
F38 P4 F37 178.5(10) . . ?
F38 P4 F39 92.1(6) . . ?
F42 P4 F37 92.5(6) . . ?
F42 P4 F39 178.6(10) . . ?
F39 P4 F37 87.4(6) . . ?
F41 P4 F40 177.5(13) . . ?
F41 P4 F38 92.7(10) . . ?
F41 P4 F42 87.2(8) . . ?
F41 P4 F37 88.7(9) . . ?
F41 P4 F39 91.4(9) . . ?
F24 P1 F23 88.1(6) . . ?
F19 P1 F24 89.1(7) . . ?
F19 P1 F21 95.4(8) . . ?
F19 P1 F23 93.0(9) . . ?
F19 P1 F22 175.0(11) . . ?
F21 P1 F24 175.5(9) . . ?
F21 P1 F23 92.0(7) . . ?
F21 P1 F22 86.0(8) . . ?
F20 P1 F24 88.6(8) . . ?
F20 P1 F19 85.6(9) . . ?
F20 P1 F21 91.3(8) . . ?
F20 P1 F23 176.5(7) . . ?
F20 P1 F22 89.5(11) . . ?
F22 P1 F24 89.5(8) . . ?
F22 P1 F23 91.8(8) . . ?
S1 C03S H03A 109.5 . . ?
S1 C03S H03B 109.5 . . ?
S1 C03S H03C 109.5 . . ?
H03A C03S H03B 109.5 . . ?
H03A C03S H03C 109.5 . . ?
H03B C03S H03C 109.5 . . ?
S1 C05U H05A 109.5 . . ?
S1 C05U H05B 109.5 . . ?
S1 C05U H05C 109.5 . . ?
H05A C05U H05B 109.5 . . ?
H05A C05U H05C 109.5 . . ?
H05B C05U H05C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
Pd1 Pd2 3.0147(11) . ?
Pd1 N2 2.009(10) . ?
Pd1 N9 2.004(10) . ?
Pd1 N15 1.965(7) . ?
Pd1 N16 2.003(10) . ?
Pd2 N3 2.013(10) . ?
Pd2 N10 2.017(11) . ?
Pd2 N17 1.971(9) . ?
Pd2 N18 2.026(10) . ?
Pd3 Pd4 3.0896(10) . ?
Pd3 N4 2.028(9) . ?
Pd3 N12 2.051(8) . ?
Pd3 N19 2.024(9) . ?
Pd3 N20 2.023(10) . ?
Pd4 N5 2.029(9) . ?
Pd4 N11 2.038(8) . ?
Pd4 N21 2.009(7) . ?
Pd4 N22 2.005(8) . ?
Pd5 Pd6 3.0530(10) . ?
Pd5 N6 2.009(12) . ?
Pd5 N14 2.009(10) . ?
Pd5 N23 2.001(8) . ?
Pd5 N24 2.001(11) . ?
Pd6 N7 2.029(10) . ?
Pd6 N13 2.019(9) . ?
Pd6 N25 2.020(9) . ?
Pd6 N26 2.011(9) . ?
F1 C10 1.285(17) . ?
F2 C10 1.284(16) . ?
F3 C10 1.307(17) . ?
F4 C20 1.316(18) . ?
F5 C20 1.281(18) . ?
F6 C20 1.282(17) . ?
F7 C60 1.40(2) . ?
F8 C60 1.284(19) . ?
F9 C60 1.17(2) . ?
F10 C40 1.25(2) . ?
F11 C40 1.296(19) . ?
F12 C40 1.32(2) . ?
F13 C50 1.269(16) . ?
F14 C50 1.236(17) . ?
F15 C50 1.33(2) . ?
F16 C04A 1.204(13) . ?
F17 C04A 1.216(14) . ?
F18 C04A 1.217(13) . ?
F77 C10 1.312(15) . ?
F78 C10 1.308(16) . ?
F79 C10 1.267(17) . ?
N1 C1 1.465(12) . ?
N1 C11 1.442(13) . ?
N1 C51 1.385(12) . ?
N2 N3 1.385(11) . ?
N2 C7 1.366(15) . ?
N3 C9 1.334(17) . ?
N4 N5 1.328(11) . ?
N4 C19 1.319(13) . ?
N5 C17 1.363(14) . ?
N6 N7 1.364(11) . ?
N6 C59 1.344(17) . ?
N7 C57 1.325(15) . ?
N8 C022 1.440(12) . ?
N8 C31 1.404(13) . ?
N8 C41 1.414(12) . ?
N9 N10 1.320(12) . ?
N9 C37 1.381(16) . ?
N10 C39 1.392(16) . ?
N11 N12 1.317(11) . ?
N11 C47 1.347(13) . ?
N12 C49 1.330(14) . ?
N13 N14 1.369(11) . ?
N13 C01U 1.336(13) . ?
N14 C01W 1.358(15) . ?
N15 C65 1.3900 . ?
N15 C61 1.3900 . ?
C65 C64 1.3900 . ?
C65 C66 1.406(17) . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
N16 C66 1.365(15) . ?
N16 C70 1.373(19) . ?
N17 C75 1.3900 . ?
N17 C71 1.3900 . ?
C75 C74 1.3900 . ?
C75 C76 1.398(19) . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
N18 C76 1.321(19) . ?
N18 C80 1.312(19) . ?
N19 C81 1.309(16) . ?
N19 C85 1.316(16) . ?
N20 C86 1.398(17) . ?
N20 C90 1.284(16) . ?
N21 C91 1.294(13) . ?
N21 C95 1.379(12) . ?
N22 C96 1.361(13) . ?
N22 C100 1.325(13) . ?
N23 C105 1.3900 . ?
N23 C101 1.3900 . ?
C105 C104 1.3900 . ?
C105 C106 1.46(2) . ?
C104 H104 0.9500 . ?
C104 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
N24 C106 1.33(2) . ?
N24 C110 1.38(2) . ?
N25 C111 1.308(14) . ?
N25 C115 1.350(14) . ?
N26 C116 1.383(13) . ?
N26 C120 1.321(15) . ?
C1 C2 1.374(16) . ?
C1 C6 1.349(17) . ?
C01K H01K 0.9500 . ?
C01K C02B 1.409(12) . ?
C01K C026 1.403(14) . ?
C01U C026 1.471(15) . ?
C01U C033 1.400(15) . ?
C01W C04A 1.488(18) . ?
C01W C033 1.373(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(16) . ?
C02B H02B 0.9500 . ?
C02B C022 1.355(14) . ?
C02C H02C 0.9500 . ?
C02C C02Q 1.400(14) . ?
C02C C022 1.408(15) . ?
C02Q H02Q 0.9500 . ?
C02Q C026 1.350(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(16) . ?
C4 C5 1.370(18) . ?
C4 C7 1.526(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(17) . ?
C9 C10 1.488(17) . ?
C11 C12 1.391(16) . ?
C11 C16 1.372(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(16) . ?
C14 C15 1.371(15) . ?
C14 C17 1.474(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.447(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.329(16) . ?
C19 C20 1.529(15) . ?
C31 C32 1.348(14) . ?
C31 C36 1.423(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(15) . ?
C033 H033 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.405(14) . ?
C34 C35 1.372(16) . ?
C34 C37 1.475(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.424(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.342(18) . ?
C39 C40 1.528(16) . ?
C41 C42 1.387(13) . ?
C41 C46 1.405(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(13) . ?
C44 C45 1.397(14) . ?
C44 C47 1.492(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.366(16) . ?
C49 C50 1.450(16) . ?
C51 C52 1.365(15) . ?
C51 C56 1.427(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.435(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(17) . ?
C54 C55 1.430(15) . ?
C54 C57 1.453(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.415(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.357(18) . ?
C59 C60 1.515(18) . ?
C66 C67 1.31(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.47(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.38(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.39(2) . ?
C70 H70 0.9500 . ?
C76 C77 1.38(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.48(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.39(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.37(2) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.366(17) . ?
C82 H82 0.9500 . ?
C82 C83 1.36(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.36(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.375(17) . ?
C85 C86 1.458(19) . ?
C86 C87 1.36(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.31(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.41(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.41(2) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.443(15) . ?
C92 H92 0.9500 . ?
C92 C93 1.342(18) . ?
C93 H93 0.9500 . ?
C93 C94 1.398(18) . ?
C94 H94 0.9500 . ?
C94 C95 1.399(15) . ?
C95 C96 1.451(15) . ?
C96 C97 1.398(15) . ?
C97 H97 0.9500 . ?
C97 C98 1.372(18) . ?
C98 H98 0.9500 . ?
C98 C99 1.406(19) . ?
C99 H99 0.9500 . ?
C99 C100 1.332(17) . ?
C100 H100 0.9500 . ?
C106 C107 1.34(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.40(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.38(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.42(2) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.400(16) . ?
C112 H112 0.9500 . ?
C112 C113 1.29(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.42(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.418(16) . ?
C115 C116 1.463(16) . ?
C116 C117 1.387(17) . ?
C117 H117 0.9500 . ?
C117 C118 1.386(19) . ?
C118 H118 0.9500 . ?
C118 C119 1.369(19) . ?
C119 H119 0.9500 . ?
C119 C120 1.406(18) . ?
C120 H120 0.9500 . ?
S2 O2 1.559(16) . ?
S2 C23 1.66(2) . ?
S2 C30 1.54(3) . ?
S1 O1 1.501(10) . ?
S1 C03S 1.752(15) . ?
S1 C05U 1.769(17) . ?
P2 F30 1.552(14) . ?
P2 F29 1.519(15) . ?
P2 F28 1.445(14) . ?
P2 F26 1.663(16) . ?
P2 F25 1.572(14) . ?
P2 F27 1.575(15) . ?
P5 F45 1.686(17) . ?
P5 F45 1.686(17) 7_556 ?
P5 F43 1.643(16) . ?
P5 F43 1.643(16) 7_556 ?
P5 F44 1.596(19) . ?
P5 F44 1.596(19) 7_556 ?
P3 F34 1.503(13) . ?
P3 F33 1.518(14) . ?
P3 F31 1.631(18) . ?
P3 F36 1.606(16) . ?
P3 F32 1.54(2) . ?
P3 F35 1.662(15) . ?
P6 F82 1.335(12) . ?
P6 F83 1.321(12) . ?
P6 F85 1.403(13) . ?
P6 F84 1.358(15) . ?
P6 F80 1.326(15) . ?
P6 F81 1.339(16) . ?
P4 F40 1.570(18) . ?
P4 F38 1.540(14) . ?
P4 F42 1.581(11) . ?
P4 F37 1.633(12) . ?
P4 F39 1.595(12) . ?
P4 F41 1.536(14) . ?
P1 F24 1.573(11) . ?
P1 F19 1.511(13) . ?
P1 F21 1.558(12) . ?
P1 F20 1.492(15) . ?
P1 F23 1.661(14) . ?
P1 F22 1.560(15) . ?
C03S H03A 0.9800 . ?
C03S H03B 0.9800 . ?
C03S H03C 0.9800 . ?
C05U H05A 0.9800 . ?
C05U H05B 0.9800 . ?
C05U H05C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 N3 Pd2 -0.3(12) . . . . ?
Pd1 N2 N3 C9 176.3(12) . . . . ?
Pd1 N2 C7 C4 6(2) . . . . ?
Pd1 N2 C7 C8 -170.0(11) . . . . ?
Pd1 N9 N10 Pd2 -0.8(10) . . . . ?
Pd1 N9 N10 C39 -169.0(8) . . . . ?
Pd1 N9 C37 C34 -16.3(19) . . . . ?
Pd1 N9 C37 C38 166.5(9) . . . . ?
Pd1 N15 C65 C64 -178.8(6) . . . . ?
Pd1 N15 C65 C66 1.2(9) . . . . ?
Pd1 N15 C61 C62 178.6(7) . . . . ?
Pd1 N16 C66 C65 -7.4(13) . . . . ?
Pd1 N16 C66 C67 178.7(13) . . . . ?
Pd1 N16 C70 C69 -176.0(13) . . . . ?
Pd2 N3 C9 C8 170.2(12) . . . . ?
Pd2 N3 C9 C10 3(3) . . . . ?
Pd2 N10 C39 C38 -164.8(10) . . . . ?
Pd2 N10 C39 C40 13(2) . . . . ?
Pd2 N17 C75 C74 177.6(7) . . . . ?
Pd2 N17 C75 C76 -7.8(11) . . . . ?
Pd2 N17 C71 C72 -177.3(8) . . . . ?
Pd2 N18 C76 C75 6.8(16) . . . . ?
Pd2 N18 C76 C77 -172.6(14) . . . . ?
Pd2 N18 C80 C79 170.3(13) . . . . ?
Pd3 N4 N5 Pd4 -8.6(9) . . . . ?
Pd3 N4 N5 C17 -179.5(7) . . . . ?
Pd3 N4 C19 C18 178.8(9) . . . . ?
Pd3 N4 C19 C20 1.9(18) . . . . ?
Pd3 N12 C49 C48 -166.1(10) . . . . ?
Pd3 N12 C49 C50 18(2) . . . . ?
Pd3 N19 C81 C82 -179.3(10) . . . . ?
Pd3 N19 C85 C84 -176.8(9) . . . . ?
Pd3 N19 C85 C86 -2.3(14) . . . . ?
Pd3 N20 C86 C85 6.4(14) . . . . ?
Pd3 N20 C86 C87 -178.6(11) . . . . ?
Pd3 N20 C90 C89 178.3(12) . . . . ?
Pd4 N5 C17 C14 8.8(17) . . . . ?
Pd4 N5 C17 C18 -167.3(8) . . . . ?
Pd4 N11 N12 Pd3 -6.7(10) . . . . ?
Pd4 N11 N12 C49 -172.2(9) . . . . ?
Pd4 N11 C47 C44 -2.5(18) . . . . ?
Pd4 N11 C47 C48 173.6(9) . . . . ?
Pd4 N21 C91 C92 176.3(10) . . . . ?
Pd4 N21 C95 C94 -176.5(9) . . . . ?
Pd4 N21 C95 C96 4.7(11) . . . . ?
Pd4 N22 C96 C95 -3.2(11) . . . . ?
Pd4 N22 C96 C97 174.9(8) . . . . ?
Pd4 N22 C100 C99 -177.9(10) . . . . ?
Pd5 N6 N7 Pd6 2.2(9) . . . . ?
Pd5 N6 N7 C57 -167.6(8) . . . . ?
Pd5 N6 C59 C58 163.8(9) . . . . ?
Pd5 N6 C59 C60 -15(2) . . . . ?
Pd5 N14 C01W C04A 1(2) . . . . ?
Pd5 N14 C01W C033 -172.4(11) . . . . ?
Pd5 N23 C105 C104 -177.1(7) . . . . ?
Pd5 N23 C105 C106 8.5(10) . . . . ?
Pd5 N23 C101 C102 176.7(8) . . . . ?
Pd5 N24 C106 C105 -8.6(15) . . . . ?
Pd5 N24 C106 C107 177.2(14) . . . . ?
Pd5 N24 C110 C109 -175.4(11) . . . . ?
Pd6 N7 C57 C54 9.7(19) . . . . ?
Pd6 N7 C57 C58 -166.5(9) . . . . ?
Pd6 N13 N14 Pd5 -0.8(11) . . . . ?
Pd6 N13 N14 C01W -176.8(9) . . . . ?
Pd6 N13 C01U C026 -4(2) . . . . ?
Pd6 N13 C01U C033 173.6(10) . . . . ?
Pd6 N25 C111 C112 176.8(9) . . . . ?
Pd6 N25 C115 C114 -175.6(9) . . . . ?
Pd6 N25 C115 C116 2.7(12) . . . . ?
Pd6 N26 C116 C115 -3.1(12) . . . . ?
Pd6 N26 C116 C117 173.9(9) . . . . ?
Pd6 N26 C120 C119 -175.1(9) . . . . ?
N1 C1 C2 C3 -176.9(11) . . . . ?
N1 C1 C6 C5 176.4(14) . . . . ?
N1 C11 C12 C13 -175.8(10) . . . . ?
N1 C11 C16 C15 176.3(10) . . . . ?
N1 C51 C52 C53 -177.9(12) . . . . ?
N1 C51 C56 C55 -180.0(10) . . . . ?
N2 N3 C9 C8 -5(2) . . . . ?
N2 N3 C9 C10 -172.6(15) . . . . ?
N2 C7 C8 C9 -2.1(19) . . . . ?
N3 N2 C7 C4 175.2(12) . . . . ?
N3 N2 C7 C8 -0.9(16) . . . . ?
N3 C9 C10 F1 125(3) . . . . ?
N3 C9 C10 F2 -3(3) . . . . ?
N3 C9 C10 F3 -117(3) . . . . ?
N3 C9 C10 F77 -166(3) . . . . ?
N3 C9 C10 F78 77(3) . . . . ?
N3 C9 C10 F79 -45(3) . . . . ?
N4 N5 C17 C14 177.2(10) . . . . ?
N4 N5 C17 C18 1.1(12) . . . . ?
N4 C19 C20 F4 56.4(19) . . . . ?
N4 C19 C20 F5 171.1(13) . . . . ?
N4 C19 C20 F6 -66.0(19) . . . . ?
N5 N4 C19 C18 1.1(14) . . . . ?
N5 N4 C19 C20 -175.8(11) . . . . ?
N5 C17 C18 C19 -0.4(13) . . . . ?
N6 N7 C57 C54 176.4(11) . . . . ?
N6 N7 C57 C58 0.2(13) . . . . ?
N6 C59 C60 F7 -101.9(19) . . . . ?
N6 C59 C60 F8 157.1(17) . . . . ?
N6 C59 C60 F9 12(3) . . . . ?
N7 N6 C59 C58 0.4(15) . . . . ?
N7 N6 C59 C60 -178.5(13) . . . . ?
N7 C57 C58 C59 0.1(14) . . . . ?
N8 C31 C32 C33 -179.2(10) . . . . ?
N8 C31 C36 C35 178.5(11) . . . . ?
N8 C41 C42 C43 -177.9(10) . . . . ?
N8 C41 C46 C45 178.2(10) . . . . ?
N9 N10 C39 C38 0.1(16) . . . . ?
N9 N10 C39 C40 178.0(13) . . . . ?
N9 C37 C38 C39 -3.2(15) . . . . ?
N10 N9 C37 C34 -179.3(11) . . . . ?
N10 N9 C37 C38 3.5(14) . . . . ?
N10 C39 C40 F10 -54.5(19) . . . . ?
N10 C39 C40 F11 71(2) . . . . ?
N10 C39 C40 F12 -173.8(14) . . . . ?
N11 N12 C49 C48 -4.1(16) . . . . ?
N11 N12 C49 C50 179.6(16) . . . . ?
N11 C47 C48 C49 -4.0(16) . . . . ?
N12 N11 C47 C44 -174.5(11) . . . . ?
N12 N11 C47 C48 1.6(14) . . . . ?
N12 C49 C50 F13 -19(3) . . . . ?
N12 C49 C50 F14 -151.3(18) . . . . ?
N12 C49 C50 F15 90(2) . . . . ?
N13 N14 C01W C04A 175.2(12) . . . . ?
N13 N14 C01W C033 2.2(16) . . . . ?
N13 C01U C026 C01K 32.0(18) . . . . ?
N13 C01U C026 C02Q -149.5(12) . . . . ?
N13 C01U C033 C01W 2.3(15) . . . . ?
N14 N13 C01U C026 -179.1(11) . . . . ?
N14 N13 C01U C033 -1.0(14) . . . . ?
N14 C01W C04A F16 -173.1(14) . . . . ?
N14 C01W C04A F17 -51.4(19) . . . . ?
N14 C01W C04A F18 67.2(19) . . . . ?
N14 C01W C033 C01U -2.8(17) . . . . ?
N15 C65 C64 C63 0.0 . . . . ?
N15 C65 C66 N16 4.0(13) . . . . ?
N15 C65 C66 C67 177.9(13) . . . . ?
C65 N15 C61 C62 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C65 C66 C67 C68 178.9(16) . . . . ?
C64 C65 C66 N16 -176.0(8) . . . . ?
C64 C65 C66 C67 -2.1(18) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 N15 0.0 . . . . ?
C61 N15 C65 C64 0.0 . . . . ?
C61 N15 C65 C66 -180.0(10) . . . . ?
N16 C66 C67 C68 -8(3) . . . . ?
N17 C75 C74 C73 0.0 . . . . ?
N17 C75 C76 N18 0.5(17) . . . . ?
N17 C75 C76 C77 179.9(15) . . . . ?
C75 N17 C71 C72 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C75 C76 C77 C78 176.4(18) . . . . ?
C74 C75 C76 N18 174.8(10) . . . . ?
C74 C75 C76 C77 -6(2) . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 N17 0.0 . . . . ?
C71 N17 C75 C74 0.0 . . . . ?
C71 N17 C75 C76 174.6(12) . . . . ?
N18 C76 C77 C78 -4(3) . . . . ?
N19 C81 C82 C83 -5(2) . . . . ?
N19 C85 C86 N20 -2.8(17) . . . . ?
N19 C85 C86 C87 -177.1(15) . . . . ?
N20 C86 C87 C88 5(3) . . . . ?
N21 C91 C92 C93 0(2) . . . . ?
N21 C95 C96 N22 -1.0(14) . . . . ?
N21 C95 C96 C97 -179.0(10) . . . . ?
N22 C96 C97 C98 7.0(17) . . . . ?
N23 C105 C104 C103 0.0 . . . . ?
N23 C105 C106 N24 0.0(16) . . . . ?
N23 C105 C106 C107 173.9(15) . . . . ?
C105 N23 C101 C102 0.0 . . . . ?
C105 C104 C103 C102 0.0 . . . . ?
C105 C106 C107 C108 -170.3(18) . . . . ?
C104 C105 C106 N24 -174.1(9) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 N23 0.0 . . . . ?
C101 N23 C105 C104 0.0 . . . . ?
C101 N23 C105 C106 -174.4(12) . . . . ?
N24 C106 C107 C108 3(3) . . . . ?
N25 C111 C112 C113 3(2) . . . . ?
N25 C115 C116 N26 0.3(14) . . . . ?
N25 C115 C116 C117 -176.6(11) . . . . ?
N26 C116 C117 C118 7.1(19) . . . . ?
C1 N1 C11 C12 70.2(13) . . . . ?
C1 N1 C11 C16 -106.7(12) . . . . ?
C1 N1 C51 C52 -174.4(11) . . . . ?
C1 N1 C51 C56 2.6(16) . . . . ?
C1 C2 C3 C4 0.8(19) . . . . ?
C01K C02B C022 N8 -178.4(9) . . . . ?
C01K C02B C022 C02C -2.2(16) . . . . ?
C01U N13 N14 Pd5 175.2(8) . . . . ?
C01U N13 N14 C01W -0.7(14) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C7 175.5(12) . . . . ?
C02B C01K C026 C01U 175.7(10) . . . . ?
C02B C01K C026 C02Q -2.8(16) . . . . ?
C02C C02Q C026 C01K 2.2(17) . . . . ?
C02C C02Q C026 C01U -176.3(11) . . . . ?
C02Q C02C C022 N8 177.8(9) . . . . ?
C02Q C02C C022 C02B 1.5(16) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C3 C4 C7 N2 163.6(12) . . . . ?
C3 C4 C7 C8 -21(2) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C4 C7 C8 C9 -178.0(15) . . . . ?
C04A C01W C033 C01U -175.1(14) . . . . ?
C5 C4 C7 N2 -19(2) . . . . ?
C5 C4 C7 C8 156.1(17) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C7 N2 N3 Pd2 -172.9(9) . . . . ?
C7 N2 N3 C9 3.7(17) . . . . ?
C7 C4 C5 C6 -175.8(16) . . . . ?
C7 C8 C9 N3 5(2) . . . . ?
C7 C8 C9 C10 171.5(17) . . . . ?
C8 C9 C10 F1 -40(4) . . . . ?
C8 C9 C10 F2 -168(3) . . . . ?
C8 C9 C10 F3 78(3) . . . . ?
C8 C9 C10 F77 29(3) . . . . ?
C8 C9 C10 F78 -88(3) . . . . ?
C8 C9 C10 F79 149(3) . . . . ?
C11 N1 C1 C2 -135.5(11) . . . . ?
C11 N1 C1 C6 47.0(16) . . . . ?
C11 N1 C51 C52 29.9(16) . . . . ?
C11 N1 C51 C56 -153.1(10) . . . . ?
C11 C12 C13 C14 -0.1(18) . . . . ?
C12 C11 C16 C15 -0.5(18) . . . . ?
C12 C13 C14 C15 -1.6(18) . . . . ?
C12 C13 C14 C17 178.4(11) . . . . ?
C13 C14 C15 C16 2.2(18) . . . . ?
C13 C14 C17 N5 149.9(11) . . . . ?
C13 C14 C17 C18 -34.8(18) . . . . ?
C14 C15 C16 C11 -1.2(18) . . . . ?
C14 C17 C18 C19 -176.4(11) . . . . ?
C15 C14 C17 N5 -30.1(17) . . . . ?
C15 C14 C17 C18 145.1(13) . . . . ?
C16 C11 C12 C13 1.2(17) . . . . ?
C17 C14 C15 C16 -177.8(11) . . . . ?
C17 C18 C19 N4 -0.4(14) . . . . ?
C17 C18 C19 C20 176.3(12) . . . . ?
C18 C19 C20 F4 -120.1(18) . . . . ?
C18 C19 C20 F5 -5(2) . . . . ?
C18 C19 C20 F6 117.5(17) . . . . ?
C19 N4 N5 Pd4 169.6(7) . . . . ?
C19 N4 N5 C17 -1.3(11) . . . . ?
C022 N8 C31 C32 140.3(11) . . . . ?
C022 N8 C31 C36 -38.3(14) . . . . ?
C022 N8 C41 C42 -16.9(14) . . . . ?
C022 N8 C41 C46 161.1(10) . . . . ?
C022 C02C C02Q C026 -1.5(16) . . . . ?
C026 C01K C02B C022 2.9(16) . . . . ?
C026 C01U C033 C01W -179.7(12) . . . . ?
C31 N8 C022 C02B -59.5(13) . . . . ?
C31 N8 C022 C02C 124.2(11) . . . . ?
C31 N8 C41 C42 143.8(10) . . . . ?
C31 N8 C41 C46 -38.3(15) . . . . ?
C31 C32 C33 C34 3.2(18) . . . . ?
C32 C31 C36 C35 -0.2(17) . . . . ?
C32 C33 C34 C35 -4.9(18) . . . . ?
C32 C33 C34 C37 176.4(11) . . . . ?
C033 C01U C026 C01K -145.8(13) . . . . ?
C033 C01U C026 C02Q 32.7(19) . . . . ?
C033 C01W C04A F16 -1(2) . . . . ?
C033 C01W C04A F17 120.3(18) . . . . ?
C033 C01W C04A F18 -121.1(17) . . . . ?
C33 C34 C35 C36 4.1(18) . . . . ?
C33 C34 C37 N9 -8.7(19) . . . . ?
C33 C34 C37 C38 168.0(12) . . . . ?
C34 C35 C36 C31 -1.6(19) . . . . ?
C34 C37 C38 C39 179.5(12) . . . . ?
C35 C34 C37 N9 172.7(12) . . . . ?
C35 C34 C37 C38 -10.6(19) . . . . ?
C36 C31 C32 C33 -0.6(17) . . . . ?
C37 N9 N10 Pd2 166.0(8) . . . . ?
C37 N9 N10 C39 -2.3(14) . . . . ?
C37 C34 C35 C36 -177.2(11) . . . . ?
C37 C38 C39 N10 2.0(16) . . . . ?
C37 C38 C39 C40 -175.6(16) . . . . ?
C38 C39 C40 F10 123(2) . . . . ?
C38 C39 C40 F11 -111(2) . . . . ?
C38 C39 C40 F12 4(3) . . . . ?
C41 N8 C022 C02B 101.9(12) . . . . ?
C41 N8 C022 C02C -74.4(12) . . . . ?
C41 N8 C31 C32 -20.1(16) . . . . ?
C41 N8 C31 C36 161.4(10) . . . . ?
C41 C42 C43 C44 -0.8(17) . . . . ?
C42 C41 C46 C45 -3.8(16) . . . . ?
C42 C43 C44 C45 -2.9(16) . . . . ?
C42 C43 C44 C47 173.1(11) . . . . ?
C43 C44 C45 C46 3.2(16) . . . . ?
C43 C44 C47 N11 -20.4(18) . . . . ?
C43 C44 C47 C48 164.4(13) . . . . ?
C44 C45 C46 C41 0.2(17) . . . . ?
C44 C47 C48 C49 171.8(13) . . . . ?
C45 C44 C47 N11 155.6(11) . . . . ?
C45 C44 C47 C48 -19.6(19) . . . . ?
C46 C41 C42 C43 4.1(15) . . . . ?
C47 N11 N12 Pd3 167.0(8) . . . . ?
C47 N11 N12 C49 1.5(14) . . . . ?
C47 C44 C45 C46 -173.1(10) . . . . ?
C47 C48 C49 N12 4.9(17) . . . . ?
C47 C48 C49 C50 -178.9(17) . . . . ?
C48 C49 C50 F13 165.2(18) . . . . ?
C48 C49 C50 F14 33(3) . . . . ?
C48 C49 C50 F15 -85(2) . . . . ?
C51 N1 C1 C2 67.4(15) . . . . ?
C51 N1 C1 C6 -110.1(14) . . . . ?
C51 N1 C11 C12 -132.1(11) . . . . ?
C51 N1 C11 C16 51.0(15) . . . . ?
C51 C52 C53 C54 -4(2) . . . . ?
C52 C51 C56 C55 -3.0(17) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C52 C53 C54 C57 178.8(13) . . . . ?
C53 C54 C55 C56 2.2(18) . . . . ?
C53 C54 C57 N7 -152.3(13) . . . . ?
C53 C54 C57 C58 23(2) . . . . ?
C54 C55 C56 C51 -0.7(16) . . . . ?
C54 C57 C58 C59 -176.0(12) . . . . ?
C55 C54 C57 N7 26.5(19) . . . . ?
C55 C54 C57 C58 -158.1(12) . . . . ?
C56 C51 C52 C53 5(2) . . . . ?
C57 C54 C55 C56 -176.7(11) . . . . ?
C57 C58 C59 N6 -0.3(15) . . . . ?
C57 C58 C59 C60 178.5(15) . . . . ?
C58 C59 C60 F7 79.3(19) . . . . ?
C58 C59 C60 F8 -22(3) . . . . ?
C58 C59 C60 F9 -167.1(18) . . . . ?
C59 N6 N7 Pd6 169.4(8) . . . . ?
C59 N6 N7 C57 -0.4(13) . . . . ?
C66 C65 C64 C63 180.0(11) . . . . ?
C66 N16 C70 C69 2(2) . . . . ?
C66 C67 C68 C69 13(3) . . . . ?
C67 C68 C69 C70 -10(3) . . . . ?
C68 C69 C70 N16 3(3) . . . . ?
C70 N16 C66 C65 174.3(11) . . . . ?
C70 N16 C66 C67 0(2) . . . . ?
C76 C75 C74 C73 -174.0(13) . . . . ?
C76 N18 C80 C79 -4(2) . . . . ?
C76 C77 C78 C79 8(3) . . . . ?
C77 C78 C79 C80 -9(3) . . . . ?
C78 C79 C80 N18 7(3) . . . . ?
C80 N18 C76 C75 -178.6(12) . . . . ?
C80 N18 C76 C77 2(2) . . . . ?
C81 N19 C85 C84 2.7(18) . . . . ?
C81 N19 C85 C86 177.2(11) . . . . ?
C81 C82 C83 C84 5(2) . . . . ?
C82 C83 C84 C85 -1(2) . . . . ?
C83 C84 C85 N19 -3(2) . . . . ?
C83 C84 C85 C86 -177.1(13) . . . . ?
C84 C85 C86 N20 171.6(12) . . . . ?
C84 C85 C86 C87 -3(2) . . . . ?
C85 N19 C81 C82 1.2(18) . . . . ?
C85 C86 C87 C88 178.7(16) . . . . ?
C86 N20 C90 C89 0(2) . . . . ?
C86 C87 C88 C89 -8(3) . . . . ?
C87 C88 C89 C90 8(3) . . . . ?
C88 C89 C90 N20 -4(2) . . . . ?
C90 N20 C86 C85 -175.4(12) . . . . ?
C90 N20 C86 C87 0(2) . . . . ?
C91 N21 C95 C94 0.3(15) . . . . ?
C91 N21 C95 C96 -178.5(9) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C92 C93 C94 C95 0(2) . . . . ?
C93 C94 C95 N21 -0.3(18) . . . . ?
C93 C94 C95 C96 178.3(12) . . . . ?
C94 C95 C96 N22 -179.8(11) . . . . ?
C94 C95 C96 C97 2.3(18) . . . . ?
C95 N21 C91 C92 -0.1(16) . . . . ?
C95 C96 C97 C98 -175.1(11) . . . . ?
C96 N22 C100 C99 3.4(18) . . . . ?
C96 C97 C98 C99 -5.0(19) . . . . ?
C97 C98 C99 C100 2(2) . . . . ?
C98 C99 C100 N22 -1(2) . . . . ?
C100 N22 C96 C95 175.7(10) . . . . ?
C100 N22 C96 C97 -6.3(15) . . . . ?
C106 C105 C104 C103 173.8(13) . . . . ?
C106 N24 C110 C109 3(2) . . . . ?
C106 C107 C108 C109 -7(3) . . . . ?
C107 C108 C109 C110 9(3) . . . . ?
C108 C109 C110 N24 -7(3) . . . . ?
C110 N24 C106 C105 172.8(11) . . . . ?
C110 N24 C106 C107 -1(2) . . . . ?
C111 N25 C115 C114 7.1(17) . . . . ?
C111 N25 C115 C116 -174.6(10) . . . . ?
C111 C112 C113 C114 0(3) . . . . ?
C112 C113 C114 C115 1(2) . . . . ?
C113 C114 C115 N25 -4.0(18) . . . . ?
C113 C114 C115 C116 177.8(12) . . . . ?
C114 C115 C116 N26 178.5(11) . . . . ?
C114 C115 C116 C117 1.7(19) . . . . ?
C115 N25 C111 C112 -6.2(17) . . . . ?
C115 C116 C117 C118 -176.3(13) . . . . ?
C116 N26 C120 C119 2.0(16) . . . . ?
C116 C117 C118 C119 -9(2) . . . . ?
C117 C118 C119 C120 8(2) . . . . ?
C118 C119 C120 N26 -4(2) . . . . ?
C120 N26 C116 C115 179.5(10) . . . . ?
C120 N26 C116 C117 -3.5(16) . . . . ?
