#------------------------------------------------------------------------------
#$Date: 2020-12-30 02:04:00 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135432.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_4135432
loop_
_publ_author_name
'Jiang, Wei-Ling'
'Peng, Zhiyong'
'Huang, Bin'
'Zhao, Xiao-Li'
'Sun, Di'
'Shi, Xueliang'
'Yang, Hai-Bo'
_publ_section_title
;
 TEMPO Radical-Functionalized Supramolecular Coordination Complexes with
 Controllable Spin-Spin Interactions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11738
_journal_year                    2020
_chemical_formula_moiety         '3(B F4), C124 H120 N12 O16 Pd2'
_chemical_formula_sum            'C124 H120 B3 F12 N12 O16 Pd2'
_chemical_formula_weight         2507.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                92.012(5)
_cell_angle_beta                 115.044(8)
_cell_angle_gamma                91.519(5)
_cell_formula_units_Z            2
_cell_length_a                   19.4785(15)
_cell_length_b                   19.5995(7)
_cell_length_c                   20.0531(19)
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.7690
_cell_measurement_theta_min      3.4660
_cell_volume                     6924.4(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -30.00   8.00   1.00    5.00    --    0.00 -19.00 -30.00   38
  2  ω    -35.00  32.00   1.00    5.00    --    0.00 -82.00-120.00   67
  3  ω    -89.00  29.00   1.00    5.00    --    0.00 -77.00 150.00  118
  4  ω     16.00  77.00   1.00    5.00    --    0.00  57.00-120.00   61
  5  ω    -16.00  11.00   1.00    5.00    --    0.00  57.00-120.00   27
  6  ω    -76.00 -23.00   1.00    5.00    --    0.00 -38.00 -90.00   53
  7  ω     59.00  84.00   1.00    5.00    --    0.00  38.00-180.00   25
  8  ω     39.00 118.00   1.00    5.00    --   95.80 -61.00 120.00   79
  9  ω      9.00 126.00   1.00    5.00    --   95.80 -82.00 -90.00  117
 10  ω     33.00 112.00   1.00    5.00    --   95.80 -30.00 120.00   79
 11  ω     48.00 126.00   1.00    5.00    --   95.80 -82.00 120.00   78
 12  ω     16.00 119.00   1.00    5.00    --   95.80 -61.00 -90.00  103
 13  ω     34.00 107.00   1.00    5.00    --   95.80 -15.00 120.00   73
 14  ω     78.00 184.00   1.00    5.00    --   95.80  30.00 150.00  106
 15  ω     87.00 112.00   1.00    5.00    --   95.80 -45.00 -30.00   25
 16  ω     84.00 115.00   1.00    5.00    --   95.80 -82.00  30.00   31
 17  ω     78.00 184.00   1.00    5.00    --   95.80  30.00 120.00  106
 18  ω     21.00  49.00   1.00    5.00    --   95.80 -45.00 -30.00   28
 19  ω     86.00 121.00   1.00    5.00    --   95.80 -82.00 -30.00   35
 20  ω     83.00 109.00   1.00    5.00    --   95.80 -61.00-180.00   26
 21  ω     68.00 105.00   1.00    5.00    --   95.80 -82.00-150.00   37
 22  ω      7.00 100.00   1.00    5.00    --   95.80 -61.00  30.00   93
 23  ω    108.00 154.00   1.00    5.00    --   95.80  61.00  60.00   46
 24  ω     17.00  75.00   1.00    5.00    --   95.80 -82.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0311275000
_diffrn_orient_matrix_UB_12      -0.0714417000
_diffrn_orient_matrix_UB_13      0.0061189000
_diffrn_orient_matrix_UB_21      -0.0168847000
_diffrn_orient_matrix_UB_22      0.0277428000
_diffrn_orient_matrix_UB_23      0.0640807000
_diffrn_orient_matrix_UB_31      -0.0798929000
_diffrn_orient_matrix_UB_32      0.0180362000
_diffrn_orient_matrix_UB_33      -0.0553675000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_unetI/netI     0.1537
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71123
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.281
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         24567
_refine_ls_number_restraints     531
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2495
_refine_ls_R_factor_gt           0.1898
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²+170.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4383
_refine_ls_wR_factor_ref         0.4764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13028
_reflns_number_total             24567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11738_si_005.cif
_cod_data_source_block           exp_1358
_cod_database_code               4135432
_shelx_shelxl_version_number     2017/1
_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   0.639
_shelx_estimated_absorpt_t_min   0.537
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H) groups
2. Restrained distances
 C103-C104
 1.52 with sigma of 0.01
 O5-C103
 1.4 with sigma of 0.01
 C92-O11
 1.42 with sigma of 0.01
 C110-C108
 1.52 with sigma of 0.01
 C112-C113
 2.3 with sigma of 0.02
 C107-C112
 1.52 with sigma of 0.01
3. Rigid bond restraints
 C107, N9, C108, C109, C105, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, N12, C96, C95, C94, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C84, C83, C87, C86, N11, C85
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C1, C3, C4, C5, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16, C17, C18, C19, N4, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C108, C111
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C64, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C75, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C96, C101, C102
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C61, C62, C63, C64, C65, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, B1, F3, F4, F1, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 F5, B3, F8, F6, F7
 with sigma for 1-2 distances of 1 and sigma for 1-3 distances of 1
 C12, C13, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, C24, C22, C25, N5, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C110, C108
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C68, C67, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O5 \\sim C103: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O6 \\sim C104: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
B1 \\sim F3 \\sim F2 \\sim F1 \\sim F4: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
B3 \\sim F8 \\sim F5 \\sim F6 \\sim F7: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
C12 \\sim C13 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.08
C24 \\sim C25 \\sim N5 \\sim C21 \\sim C22 \\sim C23: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C49 \\sim C50: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C110 \\sim C108: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C68 \\sim C67 \\sim C66: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N6) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C112) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(O11) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C91)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(B3) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(B2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C120) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C69) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(C79) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(O5) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C111) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C57) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C110) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5.a Ternary CH refined with riding coordinates:
 C83(H83), C94(H94), C105(H105), C114(H114)
5.b Secondary CH2 refined with riding coordinates:
 C034(H03A,H03B), C81(H81A,H81B), C84(H84A,H84B), C87(H87A,H87B), C92(H92A,
 H92B), C98(H98A,H98B), C103(H10J,H10K), C106(H10L,H10M), C109(H10N,H10O),
 C115(H11M,H11N), C118(H11O,H11P)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C3(H3), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C29(H29),
  C30(H30), C31(H31), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C49(H49), C50(H50), C51(H51), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C69(H69),
 C70(H70), C71(H71), C77(H77), C78(H78), C79(H79), C80(H80), C95(H95)
5.d Fitted hexagon refined as free rotating group:
 C2(C1,N6,C5,C4,C3)
5.e Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F),
 C102(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,
 H11H,H11I), C113(H11J,H11K,H11L), C119(H11Q,H11R,H11S), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C122(H12G,H12H,H12I)
5.f Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 2.597
_oxdiff_exptl_absorpt_empirical_full_min 0.492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
B1 B 1.2123(13) -0.7504(11) 0.4083(12) 0.069(3) Uani 1 1 d . U . . .
B2 B 1.667(2) -0.903(2) 1.057(2) 0.115(11) Uani 1 1 d . U . . .
B3 B 1.487(3) -0.685(3) 0.064(3) 0.125(11) Uani 1 1 d . U . . .
C2 C 0.7802(7) -0.3088(7) 0.1108(5) 0.070(2) Uani 1 1 d . U . . .
H2 H 0.786705 -0.314414 0.067562 0.084 Uiso 1 1 calc R . . . .
C1 C 0.7084(5) -0.2990(7) 0.1073(4) 0.068(2) Uani 1 1 d G U . . .
H1 H 0.666843 -0.297997 0.061812 0.082 Uiso 1 1 calc R . . . .
N6 N 0.6987(5) -0.2907(6) 0.1719(6) 0.062(2) Uani 1 1 d G U . . .
C5 C 0.7608(6) -0.2922(6) 0.2399(5) 0.062(3) Uani 1 1 d G U . . .
H5 H 0.754329 -0.286586 0.283059 0.075 Uiso 1 1 calc R . . . .
C4 C 0.8326(5) -0.3020(6) 0.2433(5) 0.055(3) Uani 1 1 d G U . . .
C3 C 0.8423(5) -0.3103(7) 0.1788(7) 0.071(3) Uani 1 1 d G U . . .
H3 H 0.890381 -0.316918 0.181062 0.085 Uiso 1 1 calc R . . . .
C6 C 0.8995(14) -0.3004(10) 0.3142(11) 0.076(6) Uani 1 1 d . . . . .
C7 C 0.9502(11) -0.2941(9) 0.3740(10) 0.057(4) Uani 1 1 d . . . . .
C8 C 1.0155(10) -0.2942(8) 0.4418(10) 0.057(3) Uani 1 1 d . U . . .
C9 C 1.0826(10) -0.3211(8) 0.4446(10) 0.059(3) Uani 1 1 d . U . . .
H9 H 1.083499 -0.335799 0.400331 0.070 Uiso 1 1 calc R . . . .
C10 C 1.1411(11) -0.3267(8) 0.5024(10) 0.060(3) Uani 1 1 d . U . . .
H10 H 1.181109 -0.348623 0.498486 0.072 Uiso 1 1 calc R . . . .
C11 C 1.1516(11) -0.3025(8) 0.5733(10) 0.062(3) Uani 1 1 d . U . . .
H11 H 1.197119 -0.304619 0.615060 0.074 Uiso 1 1 calc R . . . .
C12 C 1.0833(11) -0.2736(8) 0.5742(10) 0.057(3) Uani 1 1 d . U . . .
C13 C 1.0215(10) -0.2673(8) 0.5079(10) 0.055(3) Uani 1 1 d . U . . .
C14 C 1.0846(12) -0.2547(9) 0.6441(11) 0.069(5) Uani 1 1 d . . . . .
C15 C 1.0855(14) -0.2416(8) 0.7023(10) 0.073(6) Uani 1 1 d . . . . .
C16 C 1.0751(11) -0.2293(7) 0.7674(10) 0.053(3) Uani 1 1 d . U . . .
C17 C 1.1332(12) -0.2052(11) 0.8325(10) 0.072(4) Uani 1 1 d . U . . .
H17 H 1.180862 -0.192998 0.835458 0.086 Uiso 1 1 calc R . . . .
C18 C 1.1177(14) -0.1998(13) 0.8929(12) 0.092(7) Uani 1 1 d . U . . .
H18 H 1.158465 -0.191247 0.938583 0.110 Uiso 1 1 calc R . . . .
C19 C 1.0493(11) -0.2060(9) 0.8913(9) 0.061(4) Uani 1 1 d . U . . .
H19 H 1.041926 -0.193659 0.932883 0.073 Uiso 1 1 calc R . . . .
C20 C 1.0019(11) -0.2402(8) 0.7658(9) 0.056(3) Uani 1 1 d . U . . .
H20 H 0.962336 -0.253917 0.720698 0.067 Uiso 1 1 calc R . . . .
C21 C 0.5910(15) -0.1465(11) 0.1016(12) 0.088(4) Uani 1 1 d . U . . .
H21 H 0.568839 -0.172914 0.057680 0.106 Uiso 1 1 calc R . . . .
C22 C 0.6003(15) -0.0735(11) 0.1017(12) 0.089(4) Uani 1 1 d . U . . .
H22 H 0.577172 -0.051686 0.057673 0.107 Uiso 1 1 calc R . . . .
C23 C 0.6440(15) -0.0344(11) 0.1676(12) 0.089(4) Uani 1 1 d . U . . .
H23 H 0.657891 0.011367 0.167770 0.107 Uiso 1 1 calc R . . . .
C24 C 0.6650(15) -0.0695(10) 0.2329(12) 0.085(4) Uani 1 1 d . U . . .
C025 C 0.7889(12) -0.4251(9) 0.4178(12) 0.071(5) Uani 1 1 d . . . . .
C25 C 0.6541(14) -0.1390(10) 0.2301(12) 0.078(4) Uani 1 1 d . U . . .
H25 H 0.674272 -0.161807 0.273762 0.093 Uiso 1 1 calc R . . . .
C26 C 0.7042(14) -0.0319(10) 0.2994(15) 0.086(7) Uani 1 1 d . . . . .
C27 C 0.7348(10) -0.0018(10) 0.3594(14) 0.075(6) Uani 1 1 d . . . . .
C28 C 0.7691(12) 0.0360(11) 0.4305(12) 0.074(3) Uani 1 1 d . U . . .
C29 C 0.7966(9) 0.1033(9) 0.4327(11) 0.058(3) Uani 1 1 d . U . . .
H29 H 0.789378 0.122690 0.388667 0.070 Uiso 1 1 calc R . . . .
C30 C 0.8348(12) 0.1425(11) 0.4995(11) 0.073(3) Uani 1 1 d . U . . .
H30 H 0.857359 0.185323 0.501017 0.087 Uiso 1 1 calc R . . . .
C31 C 0.8372(12) 0.1136(11) 0.5641(12) 0.076(3) Uani 1 1 d . U . . .
H31 H 0.854354 0.139502 0.608373 0.092 Uiso 1 1 calc R . . . .
C32 C 0.8127(12) 0.0441(11) 0.5598(12) 0.073(4) Uani 1 1 d . U . . .
C33 C 0.7789(13) 0.0134(12) 0.4955(12) 0.079(3) Uani 1 1 d . U . . .
C34 C 0.8236(15) 0.0201(11) 0.6297(12) 0.101(9) Uani 1 1 d . . . . .
C034 C 0.7590(13) -0.4192(9) 0.4780(12) 0.075(6) Uani 1 1 d . . . . .
H03A H 0.777236 -0.375542 0.505133 0.090 Uiso 1 1 calc R . . . .
H03B H 0.704067 -0.419049 0.453987 0.090 Uiso 1 1 calc R . . . .
C35 C 0.8336(13) -0.0096(11) 0.6858(13) 0.083(6) Uani 1 1 d . . . . .
C36 C 0.8472(12) -0.0360(10) 0.7564(12) 0.077(6) Uani 1 1 d . . . . .
C37 C 0.8475(13) -0.0051(9) 0.8179(12) 0.080(6) Uani 1 1 d . . . . .
H37 H 0.844920 0.042025 0.822557 0.096 Uiso 1 1 calc R . . . .
C38 C 0.852(2) -0.0440(11) 0.8699(15) 0.122(11) Uani 1 1 d . . . . .
H38 H 0.843627 -0.023654 0.908520 0.146 Uiso 1 1 calc R . . . .
C39 C 0.8658(15) -0.1091(9) 0.8743(10) 0.088(8) Uani 1 1 d . . . . .
H39 H 0.874353 -0.131019 0.917311 0.105 Uiso 1 1 calc R . . . .
C40 C 0.8608(11) -0.1108(10) 0.7573(10) 0.065(5) Uani 1 1 d . U . . .
H40 H 0.864266 -0.133231 0.717278 0.078 Uiso 1 1 calc R . . . .
C41 C 0.9506(15) -0.3723(9) 0.8953(10) 0.086(7) Uani 1 1 d . U . . .
H41 H 0.978032 -0.342305 0.935394 0.103 Uiso 1 1 calc R . . . .
C42 C 0.9588(13) -0.4422(11) 0.9010(12) 0.084(7) Uani 1 1 d . . . . .
H42 H 0.986716 -0.460812 0.946176 0.101 Uiso 1 1 calc R . . . .
C43 C 0.9252(10) -0.4818(10) 0.8394(11) 0.061(5) Uani 1 1 d . . . . .
H43 H 0.932000 -0.528481 0.843630 0.073 Uiso 1 1 calc R . . . .
C44 C 0.8839(11) -0.4612(8) 0.7739(11) 0.057(4) Uani 1 1 d . . . . .
C45 C 0.8699(13) -0.3875(9) 0.7683(10) 0.078(6) Uani 1 1 d . . . . .
H45 H 0.840095 -0.369736 0.723171 0.094 Uiso 1 1 calc R . . . .
C46 C 0.8421(12) -0.5026(9) 0.7049(11) 0.064(5) Uani 1 1 d . . . . .
C47 C 0.8072(12) -0.5313(9) 0.6484(11) 0.065(5) Uani 1 1 d . . . . .
C48 C 0.7603(11) -0.5670(10) 0.5803(11) 0.063(5) Uani 1 1 d . . . . .
C49 C 0.7268(11) -0.6309(8) 0.5775(11) 0.062(4) Uani 1 1 d . U . . .
H49 H 0.741149 -0.654198 0.620677 0.074 Uiso 1 1 calc R . . . .
C50 C 0.6728(10) -0.6607(8) 0.5129(11) 0.062(4) Uani 1 1 d . U . . .
H50 H 0.650602 -0.703681 0.511459 0.074 Uiso 1 1 calc R . . . .
C51 C 0.6523(10) -0.6233(10) 0.4482(11) 0.066(5) Uani 1 1 d . . . . .
H51 H 0.618910 -0.644009 0.403238 0.079 Uiso 1 1 calc R . . . .
C52 C 0.6809(13) -0.5555(8) 0.4496(11) 0.069(5) Uani 1 1 d . . . . .
C53 C 0.7392(10) -0.5320(9) 0.5164(10) 0.059(4) Uani 1 1 d . U . . .
C54 C 0.6543(11) -0.5239(10) 0.3827(10) 0.062(4) Uani 1 1 d . U . . .
C55 C 0.6270(11) -0.5043(10) 0.3218(10) 0.063(5) Uani 1 1 d . U . . .
C56 C 0.5977(9) -0.4748(8) 0.2489(10) 0.053(4) Uani 1 1 d . . . . .
C57 C 0.6027(9) -0.4065(8) 0.2410(9) 0.050(4) Uani 1 1 d . U . . .
H57 H 0.620909 -0.377219 0.282918 0.060 Uiso 1 1 calc R . . . .
C58 C 0.5503(12) -0.4198(11) 0.1167(11) 0.077(6) Uani 1 1 d . U . . .
H58 H 0.531851 -0.400260 0.071140 0.093 Uiso 1 1 calc R . . . .
C59 C 0.5429(13) -0.4898(11) 0.1201(11) 0.079(6) Uani 1 1 d . U . . .
H59 H 0.521608 -0.517534 0.077105 0.094 Uiso 1 1 calc R . . . .
C60 C 0.5663(10) -0.5168(8) 0.1852(11) 0.064(5) Uani 1 1 d . U . . .
H60 H 0.561699 -0.563828 0.188186 0.076 Uiso 1 1 calc R . . . .
C61 C 0.7789(11) -0.2850(9) 0.8814(10) 0.059(3) Uani 1 1 d . U . . .
H61 H 0.822075 -0.298992 0.920441 0.071 Uiso 1 1 calc R . . . .
C62 C 0.7060(11) -0.2936(10) 0.8838(11) 0.068(4) Uani 1 1 d . U . . .
H62 H 0.701506 -0.309292 0.925065 0.081 Uiso 1 1 calc R . . . .
C63 C 0.6429(11) -0.2773(8) 0.8211(11) 0.061(3) Uani 1 1 d . U . . .
H63 H 0.595197 -0.282607 0.820752 0.073 Uiso 1 1 calc R . . . .
C64 C 0.6479(10) -0.2550(9) 0.7629(11) 0.061(3) Uani 1 1 d . U . . .
C65 C 0.7196(10) -0.2436(9) 0.7640(10) 0.058(2) Uani 1 1 d . U . . .
H65 H 0.722117 -0.226368 0.722449 0.070 Uiso 1 1 calc R . . . .
C66 C 0.5818(12) -0.2363(11) 0.6945(13) 0.082(5) Uani 1 1 d . U . . .
C67 C 0.5315(12) -0.2256(10) 0.6399(12) 0.075(4) Uani 1 1 d . U . . .
C68 C 0.4767(12) -0.2073(11) 0.5732(12) 0.076(5) Uani 1 1 d . U . . .
C69 C 0.4094(10) -0.1741(9) 0.5675(10) 0.056(4) Uani 1 1 d . U . . .
H69 H 0.403010 -0.165787 0.610468 0.067 Uiso 1 1 calc R . . . .
C70 C 0.3571(11) -0.1549(9) 0.5058(10) 0.061(5) Uani 1 1 d . . . . .
H70 H 0.316595 -0.131652 0.506983 0.073 Uiso 1 1 calc R . . . .
C71 C 0.3594(13) -0.1676(9) 0.4397(12) 0.076(6) Uani 1 1 d . . . . .
H71 H 0.321005 -0.154757 0.395847 0.091 Uiso 1 1 calc R . . . .
C72 C 0.4242(13) -0.2020(11) 0.4408(14) 0.078(6) Uani 1 1 d . . . . .
C73 C 0.4777(10) -0.2222(10) 0.5003(13) 0.067(5) Uani 1 1 d . . . . .
C74 C 0.4246(13) -0.2151(13) 0.3710(15) 0.088(7) Uani 1 1 d . U . . .
C75 C 0.4223(14) -0.2163(14) 0.3122(15) 0.093(7) Uani 1 1 d . U . . .
C76 C 0.4254(14) -0.2263(11) 0.2380(13) 0.080(5) Uani 1 1 d . U . . .
C77 C 0.4911(11) -0.2467(10) 0.2339(10) 0.064(5) Uani 1 1 d . U . . .
H77 H 0.534048 -0.252836 0.277209 0.077 Uiso 1 1 calc R . . . .
C78 C 0.4318(14) -0.2491(11) 0.1044(12) 0.084(7) Uani 1 1 d . . . . .
H78 H 0.436097 -0.250890 0.059952 0.101 Uiso 1 1 calc R . . . .
C79 C 0.3636(15) -0.2379(13) 0.1064(14) 0.091(7) Uani 1 1 d . U . . .
H79 H 0.318891 -0.241240 0.063271 0.109 Uiso 1 1 calc R . . . .
C80 C 0.3623(15) -0.2223(12) 0.1706(14) 0.094(7) Uani 1 1 d . U . . .
H80 H 0.317193 -0.208028 0.170786 0.113 Uiso 1 1 calc R . . . .
C81 C 0.8950(11) -0.2281(10) 0.4721(11) 0.067(5) Uani 1 1 d . U . . .
H81A H 0.866647 -0.215733 0.500133 0.081 Uiso 1 1 calc R . . . .
H81B H 0.877456 -0.274023 0.451002 0.081 Uiso 1 1 calc R . . . .
C82 C 0.8731(16) -0.1812(9) 0.4092(13) 0.080(6) Uani 1 1 d . . . . .
C83 C 0.9215(12) -0.0893(8) 0.3608(10) 0.068(4) Uani 1 1 d . U . . .
H83 H 0.867995 -0.078616 0.335217 0.081 Uiso 1 1 calc R . . . .
C84 C 0.9468(14) -0.1265(10) 0.3075(10) 0.079(6) Uani 1 1 d . U . . .
H84A H 0.917557 -0.169376 0.289316 0.095 Uiso 1 1 calc R . . . .
H84B H 0.999942 -0.136646 0.332984 0.095 Uiso 1 1 calc R . . . .
C85 C 0.9350(12) -0.0806(11) 0.2413(11) 0.070(4) Uani 1 1 d . U . . .
C86 C 0.9598(11) 0.0287(10) 0.3354(9) 0.062(4) Uani 1 1 d . U . . .
C87 C 0.9704(12) -0.0234(8) 0.3952(9) 0.068(5) Uani 1 1 d . U . . .
H87A H 1.023342 -0.034271 0.419404 0.082 Uiso 1 1 calc R . . . .
H87B H 0.956106 -0.003149 0.432070 0.082 Uiso 1 1 calc R . . . .
C88 C 0.8498(12) -0.0742(12) 0.1875(11) 0.083(6) Uani 1 1 d . . . . .
H88A H 0.831550 -0.115280 0.156510 0.124 Uiso 1 1 calc GR . . . .
H88B H 0.844987 -0.035967 0.157430 0.124 Uiso 1 1 calc GR . . . .
H88C H 0.820614 -0.067540 0.215324 0.124 Uiso 1 1 calc GR . . . .
C89 C 0.9847(14) -0.1103(10) 0.2037(10) 0.082(7) Uani 1 1 d . . . . .
H89A H 1.036408 -0.111582 0.239564 0.123 Uiso 1 1 calc GR . . . .
H89B H 0.982149 -0.081826 0.164796 0.123 Uiso 1 1 calc GR . . . .
H89C H 0.965966 -0.155784 0.183604 0.123 Uiso 1 1 calc GR . . . .
C90 C 1.0203(12) 0.0810(11) 0.3705(11) 0.074(5) Uani 1 1 d . U . . .
H90A H 1.016692 0.101089 0.413170 0.111 Uiso 1 1 calc GR . . . .
H90B H 1.015695 0.115691 0.336409 0.111 Uiso 1 1 calc GR . . . .
H90C H 1.068560 0.060681 0.385095 0.111 Uiso 1 1 calc GR . . . .
C91 C 0.8838(12) 0.0567(11) 0.3073(12) 0.078(6) Uani 1 1 d . U . . .
H91A H 0.847913 0.022506 0.307926 0.116 Uiso 1 1 calc GR . . . .
H91B H 0.869271 0.070217 0.257795 0.116 Uiso 1 1 calc GR . . . .
H91C H 0.884688 0.095758 0.338059 0.116 Uiso 1 1 calc GR . . . .
C92 C 0.7066(13) -0.0924(16) 0.4893(16) 0.122(9) Uani 1 1 d D U . . .
H92A H 0.698031 -0.065999 0.526718 0.146 Uiso 1 1 calc R . . . .
H92B H 0.717829 -0.138282 0.506148 0.146 Uiso 1 1 calc R . . . .
C93 C 0.6353(11) -0.0959(12) 0.4200(13) 0.068(5) Uani 1 1 d . . . . .
C94 C 0.5213(11) -0.0314(12) 0.3613(11) 0.077(5) Uani 1 1 d . U . . .
H94 H 0.496926 -0.075866 0.338675 0.092 Uiso 1 1 calc R . . . .
C95 C 0.4769(12) 0.0054(10) 0.3863(13) 0.076(5) Uani 1 1 d . U . . .
H95 H 0.493485 0.019882 0.435547 0.092 Uiso 1 1 calc R . . . .
C96 C 0.3941(11) 0.0216(10) 0.3243(15) 0.088(4) Uani 1 1 d . U . . .
C97 C 0.4692(15) 0.0332(11) 0.2419(12) 0.086(5) Uani 1 1 d . U . . .
C98 C 0.5384(13) 0.0132(13) 0.3048(12) 0.090(6) Uani 1 1 d . U . . .
H98A H 0.567959 0.054167 0.330874 0.108 Uiso 1 1 calc R . . . .
H98B H 0.568800 -0.012668 0.286070 0.108 Uiso 1 1 calc R . . . .
C99 C 0.4329(16) -0.0232(15) 0.1819(15) 0.115(9) Uani 1 1 d . U . . .
H99A H 0.471641 -0.051165 0.179582 0.172 Uiso 1 1 calc GR . . . .
H99B H 0.406336 -0.003168 0.135282 0.172 Uiso 1 1 calc GR . . . .
H99C H 0.397926 -0.050728 0.192882 0.172 Uiso 1 1 calc GR . . . .
C100 C 0.4831(17) 0.0914(15) 0.2019(15) 0.118(9) Uani 1 1 d . U . . .
H10A H 0.486935 0.133649 0.229199 0.177 Uiso 1 1 calc GR . . . .
H10B H 0.441829 0.092495 0.153869 0.177 Uiso 1 1 calc GR . . . .
H10C H 0.529543 0.085261 0.196999 0.177 Uiso 1 1 calc GR . . . .
C101 C 0.3462(11) -0.0440(11) 0.2993(19) 0.128(10) Uani 1 1 d . U . . .
H10D H 0.377847 -0.081166 0.300815 0.193 Uiso 1 1 calc GR . . . .
H10E H 0.308394 -0.040434 0.249767 0.193 Uiso 1 1 calc GR . . . .
H10F H 0.321910 -0.052057 0.331272 0.193 Uiso 1 1 calc GR . . . .
C102 C 0.3671(13) 0.0750(14) 0.3672(15) 0.103(6) Uani 1 1 d . U . . .
H10G H 0.358915 0.052985 0.405399 0.154 Uiso 1 1 calc GR . . . .
H10H H 0.320554 0.093447 0.333673 0.154 Uiso 1 1 calc GR . . . .
H10I H 0.405151 0.111288 0.388669 0.154 Uiso 1 1 calc GR . . . .
C103 C 0.5755(14) -0.2777(13) 0.4730(13) 0.113(5) Uani 1 1 d D U . . .
H10J H 0.627087 -0.290437 0.502502 0.136 Uiso 1 1 calc R . . . .
H10K H 0.577854 -0.237260 0.447400 0.136 Uiso 1 1 calc R . . . .
C104 C 0.5333(15) -0.3353(12) 0.4173(13) 0.090(5) Uani 1 1 d D U . . .
C105 C 0.4498(13) -0.4255(13) 0.3658(15) 0.091(4) Uani 1 1 d . U . . .
H105 H 0.486517 -0.444151 0.349219 0.109 Uiso 1 1 calc R . . . .
C106 C 0.3793(17) -0.3986(15) 0.2998(16) 0.120(8) Uani 1 1 d . U . . .
H10L H 0.341840 -0.383702 0.316468 0.144 Uiso 1 1 calc R . . . .
H10M H 0.394602 -0.360246 0.279108 0.144 Uiso 1 1 calc R . . . .
C107 C 0.3456(19) -0.4586(19) 0.2410(17) 0.134(6) Uani 1 1 d D U . . .
C108 C 0.3886(16) -0.5386(14) 0.3424(18) 0.121(5) Uani 1 1 d D U . . .
C109 C 0.4211(14) -0.4766(11) 0.3978(15) 0.108(7) Uani 1 1 d . U . . .
H10N H 0.381677 -0.458194 0.409729 0.129 Uiso 1 1 calc R . . . .
H10O H 0.461519 -0.490662 0.442999 0.129 Uiso 1 1 calc R . . . .
C110 C 0.4465(16) -0.5724(16) 0.3206(17) 0.127(7) Uani 1 1 d D U . . .
H11A H 0.489730 -0.541523 0.333084 0.190 Uiso 1 1 calc GR . . . .
H11B H 0.423869 -0.583353 0.268521 0.190 Uiso 1 1 calc GR . . . .
H11C H 0.462291 -0.613469 0.346626 0.190 Uiso 1 1 calc GR . . . .
C111 C 0.347(2) -0.5868(19) 0.3680(19) 0.148(10) Uani 1 1 d . U . . .
H11D H 0.378892 -0.597817 0.417666 0.222 Uiso 1 1 calc GR . . . .
H11E H 0.332983 -0.627703 0.336649 0.222 Uiso 1 1 calc GR . . . .
H11F H 0.302292 -0.566274 0.366555 0.222 Uiso 1 1 calc GR . . . .
C112 C 0.3793(17) -0.445(2) 0.1866(19) 0.175(15) Uani 1 1 d D U . . .
H11G H 0.412601 -0.480470 0.187737 0.262 Uiso 1 1 calc GR . . . .
H11H H 0.407446 -0.401668 0.199915 0.262 Uiso 1 1 calc GR . . . .
H11I H 0.339286 -0.443603 0.137886 0.262 Uiso 1 1 calc GR . . . .
C113 C 0.2625(14) -0.4303(16) 0.1869(16) 0.123(10) Uani 1 1 d D U . . .
H11J H 0.230854 -0.428572 0.212715 0.184 Uiso 1 1 calc GR . . . .
H11K H 0.238969 -0.460469 0.143757 0.184 Uiso 1 1 calc GR . . . .
H11L H 0.269319 -0.385302 0.172482 0.184 Uiso 1 1 calc GR . . . .
C114 C 0.8580(13) -0.4926(10) 0.3636(10) 0.071(6) Uani 1 1 d . . . . .
H114 H 0.860929 -0.449920 0.340724 0.085 Uiso 1 1 calc R . . . .
C115 C 0.7963(13) -0.5419(8) 0.3061(11) 0.075(6) Uani 1 1 d . . . . .
H11M H 0.790958 -0.582664 0.329842 0.089 Uiso 1 1 calc R . . . .
H11N H 0.748062 -0.520006 0.287209 0.089 Uiso 1 1 calc R . . . .
C116 C 0.8154(14) -0.5622(10) 0.2421(10) 0.074(6) Uani 1 1 d . . . . .
C117 C 0.9597(11) -0.5388(9) 0.3363(11) 0.063(5) Uani 1 1 d . . . . .
C118 C 0.9298(13) -0.5204(11) 0.3945(11) 0.073(5) Uani 1 1 d . . . . .
H11O H 0.927024 -0.561175 0.419464 0.087 Uiso 1 1 calc R . . . .
H11P H 0.965279 -0.487660 0.431086 0.087 Uiso 1 1 calc R . . . .
C119 C 0.7648(14) -0.6251(9) 0.2021(10) 0.080(7) Uani 1 1 d . . . . .
H11Q H 0.784110 -0.664554 0.230173 0.120 Uiso 1 1 calc GR . . . .
H11R H 0.764452 -0.631919 0.154321 0.120 Uiso 1 1 calc GR . . . .
H11S H 0.714123 -0.618474 0.196732 0.120 Uiso 1 1 calc GR . . . .
C120 C 0.7994(13) -0.4988(11) 0.1896(12) 0.084(6) Uani 1 1 d . U . . .
H12A H 0.750553 -0.505981 0.148711 0.126 Uiso 1 1 calc GR . . . .
H12B H 0.837821 -0.495029 0.171769 0.126 Uiso 1 1 calc GR . . . .
H12C H 0.800097 -0.457428 0.217121 0.126 Uiso 1 1 calc GR . . . .
C121 C 1.0246(11) -0.5880(10) 0.3706(11) 0.067(5) Uani 1 1 d . . . . .
H12D H 1.060240 -0.569213 0.417913 0.100 Uiso 1 1 calc GR . . . .
H12E H 1.049820 -0.594158 0.338920 0.100 Uiso 1 1 calc GR . . . .
H12F H 1.004183 -0.631366 0.376420 0.100 Uiso 1 1 calc GR . . . .
C122 C 0.9826(15) -0.4772(10) 0.3083(13) 0.087(7) Uani 1 1 d . . . . .
H12G H 0.940474 -0.448211 0.288222 0.130 Uiso 1 1 calc GR . . . .
H12H H 0.998273 -0.490829 0.270554 0.130 Uiso 1 1 calc GR . . . .
H12I H 1.024017 -0.452857 0.348012 0.130 Uiso 1 1 calc GR . . . .
N1 N 0.9005(9) -0.3477(7) 0.8284(8) 0.059(4) Uani 1 1 d . . . . .
N2 N 0.7857(8) -0.2563(7) 0.8222(8) 0.057(2) Uani 1 1 d . U . . .
N3 N 0.8679(10) -0.1447(6) 0.8155(8) 0.066(4) Uani 1 1 d . . . . .
N4 N 0.9852(9) -0.2322(7) 0.8238(6) 0.057(3) Uani 1 1 d . U . . .
N5 N 0.6152(11) -0.1752(8) 0.1667(9) 0.082(4) Uani 1 1 d . U . . .
N7 N 0.5830(10) -0.3806(7) 0.1771(8) 0.066(4) Uani 1 1 d . . . . .
N8 N 0.4941(9) -0.2576(8) 0.1700(7) 0.064(4) Uani 1 1 d . . . . .
N9 N 0.3320(11) -0.5177(10) 0.2723(13) 0.096(4) Uani 1 1 d . U . . .
N10 N 0.8971(10) -0.5775(7) 0.2739(9) 0.064(4) Uani 1 1 d . . . . .
N11 N 0.9703(9) -0.0077(8) 0.2731(8) 0.066(4) Uani 1 1 d . U . . .
N12 N 0.4132(10) 0.0574(8) 0.2658(10) 0.080(4) Uani 1 1 d . U . . .
O1 O 0.7798(8) -0.4708(6) 0.5283(7) 0.069(3) Uani 1 1 d . . . . .
O2 O 0.8318(7) -0.4783(6) 0.4243(6) 0.062(3) Uani 1 1 d . . . . .
O3 O 0.7710(8) -0.3847(6) 0.3698(7) 0.069(3) Uani 1 1 d . . . . .
O4 O 0.9200(8) -0.6078(7) 0.2259(7) 0.078(4) Uani 1 1 d . . . . .
O5 O 0.5402(11) -0.2630(10) 0.5188(10) 0.114(5) Uani 1 1 d D U . . .
O6 O 0.4836(9) -0.3692(8) 0.4200(8) 0.086(4) Uani 1 1 d . U . . .
O7 O 0.5652(11) -0.3444(12) 0.3731(11) 0.123(7) Uani 1 1 d . . . . .
H7 H 0.600577 -0.369725 0.391356 0.184 Uiso 1 1 calc GR . . . .
O8 O 0.2863(10) -0.5632(11) 0.2269(14) 0.154(10) Uani 1 1 d . . . . .
O9 O 0.6161(9) -0.1317(8) 0.3714(9) 0.083(4) Uani 1 1 d . . . . .
O10 O 0.5965(9) -0.0387(7) 0.4208(8) 0.091(5) Uani 1 1 d . . . . .
O11 O 0.7704(9) -0.0632(8) 0.4832(8) 0.087(3) Uani 1 1 d D U . . .
O12 O 0.3519(11) 0.0838(8) 0.2176(11) 0.134(8) Uani 1 1 d . . . . .
O13 O 0.9661(8) -0.2307(6) 0.5188(7) 0.072(4) Uani 1 1 d . . . . .
O14 O 0.8109(8) -0.1779(6) 0.3609(8) 0.069(3) Uani 1 1 d . . . . .
O15 O 0.9318(7) -0.1367(6) 0.4205(6) 0.066(3) Uani 1 1 d . . . . .
O16 O 0.9817(9) 0.0300(6) 0.2288(7) 0.082(4) Uani 1 1 d . . . . .
Pd1 Pd 0.59665(8) -0.27669(6) 0.17032(7) 0.0543(4) Uani 1 1 d . . . . .
Pd2 Pd 0.88567(7) -0.24526(6) 0.82327(7) 0.0492(4) Uani 1 1 d . . . . .
F1 F 1.2575(9) -0.7893(10) 0.3826(6) 0.130(5) Uani 1 1 d . U . . .
F2 F 1.2466(5) -0.7419(4) 0.4815(5) 0.058(2) Uani 1 1 d . U . . .
F3 F 1.1494(9) -0.7933(9) 0.3862(7) 0.123(5) Uani 1 1 d . U . . .
F4 F 1.1929(13) -0.6933(7) 0.3718(8) 0.174(8) Uani 1 1 d . U . . .
F5 F 1.4506(15) -0.7493(14) 0.0737(14) 0.204(9) Uani 1 1 d . U . . .
F6 F 1.4355(13) -0.6364(12) 0.0497(13) 0.177(8) Uani 1 1 d . U . . .
F7 F 1.4867(10) -0.7136(7) 0.0007(9) 0.120(5) Uani 1 1 d . U . . .
F8 F 1.5463(15) -0.6672(9) 0.1045(16) 0.267(18) Uani 1 1 d . U . . .
F9 F 1.6723(15) -0.9588(9) 1.0148(13) 0.178(9) Uani 1 1 d . . . . .
F10 F 1.6874(15) -0.8364(14) 1.0360(14) 0.203(9) Uani 1 1 d . U . . .
F11 F 1.5865(10) -0.9005(13) 1.0471(15) 0.205(11) Uani 1 1 d . . . . .
F12 F 1.7156(11) -0.9071(8) 1.1245(10) 0.151(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F2 B1 F1 109.9(15) . . ?
F2 B1 F3 111(2) . . ?
F3 B1 F1 100.2(19) . . ?
F4 B1 F1 110(2) . . ?
F4 B1 F2 115.7(19) . . ?
F4 B1 F3 108.6(18) . . ?
F9 B2 F10 115(3) . . ?
F9 B2 F11 108(3) . . ?
F10 B2 F11 107(3) . . ?
F12 B2 F9 110(3) . . ?
F12 B2 F10 104(3) . . ?
F12 B2 F11 114(3) . . ?
F6 B3 F5 107(4) . . ?
F6 B3 F7 112(4) . . ?
F7 B3 F5 89(3) . . ?
F8 B3 F5 121(4) . . ?
F8 B3 F6 114(4) . . ?
F8 B3 F7 110(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 N6 120.0 . . ?
N6 C1 H1 120.0 . . ?
C1 N6 Pd1 121.8(6) . . ?
C5 N6 C1 120.0 . . ?
C5 N6 Pd1 118.2(6) . . ?
N6 C5 H5 120.0 . . ?
N6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C6 121.1(11) . . ?
C3 C4 C6 118.9(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C7 C6 C4 173(2) . . ?
C6 C7 C8 172(2) . . ?
C9 C8 C7 120.3(17) . . ?
C13 C8 C7 125.6(18) . . ?
C13 C8 C9 114.1(17) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 C8 124(2) . . ?
C10 C9 H9 117.9 . . ?
C9 C10 H10 117.3 . . ?
C9 C10 C11 125(2) . . ?
C11 C10 H10 117.3 . . ?
C10 C11 H11 123.5 . . ?
C10 C11 C12 112.9(17) . . ?
C12 C11 H11 123.5 . . ?
C13 C12 C11 118.3(17) . . ?
C13 C12 C14 123.9(18) . . ?
C14 C12 C11 117.8(16) . . ?
C8 C13 C12 124.3(18) . . ?
C8 C13 O13 125.6(17) . . ?
C12 C13 O13 110.1(16) . . ?
C15 C14 C12 177.7(18) . . ?
C14 C15 C16 172(3) . . ?
C15 C16 C20 119.7(17) . . ?
C17 C16 C15 122.4(19) . . ?
C17 C16 C20 117.9(17) . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117(2) . . ?
C18 C17 H17 121.5 . . ?
C17 C18 H18 117.5 . . ?
C19 C18 C17 125(2) . . ?
C19 C18 H18 117.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 N4 119.8(18) . . ?
N4 C19 H19 120.1 . . ?
C16 C20 H20 117.3 . . ?
N4 C20 C16 125.4(17) . . ?
N4 C20 H20 117.3 . . ?
C22 C21 H21 121.0 . . ?
N5 C21 H21 121.0 . . ?
N5 C21 C22 118(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(19) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 122.3 . . ?
C24 C23 C22 115(2) . . ?
C24 C23 H23 122.3 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 C26 121.8(19) . . ?
C26 C24 C23 117(2) . . ?
O2 C025 C034 113.5(16) . . ?
O3 C025 C034 120.2(17) . . ?
O3 C025 O2 126.2(19) . . ?
C24 C25 H25 119.0 . . ?
N5 C25 C24 122.1(19) . . ?
N5 C25 H25 119.0 . . ?
C27 C26 C24 175(3) . . ?
C26 C27 C28 178(2) . . ?
C29 C28 C27 118.1(18) . . ?
C33 C28 C27 127(2) . . ?
C33 C28 C29 115(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(19) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 121.6 . . ?
C29 C30 C31 117(2) . . ?
C31 C30 H30 121.6 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118(2) . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 118(2) . . ?
C33 C32 C34 129(2) . . ?
C34 C32 C31 112.5(19) . . ?
C28 C33 O11 104.3(19) . . ?
C32 C33 C28 129(2) . . ?
C32 C33 O11 123(2) . . ?
C35 C34 C32 171(3) . . ?
C025 C034 H03A 108.4 . . ?
C025 C034 H03B 108.4 . . ?
H03A C034 H03B 107.5 . . ?
O1 C034 C025 115.4(16) . . ?
O1 C034 H03A 108.4 . . ?
O1 C034 H03B 108.4 . . ?
C34 C35 C36 173(2) . . ?
C35 C36 C40 111.2(19) . . ?
C37 C36 C35 131.1(19) . . ?
C37 C36 C40 117.7(17) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 C36 117.0(19) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 116.5 . . ?
C37 C38 C39 127(2) . . ?
C39 C38 H38 116.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 N3 119.9(19) . . ?
N3 C39 H39 120.1 . . ?
C36 C40 H40 120.3 . . ?
N3 C40 C36 119.4(18) . . ?
N3 C40 H40 120.3 . . ?
C42 C41 H41 120.5 . . ?
C42 C41 N1 119.0(18) . . ?
N1 C41 H41 120.5 . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.5(18) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 H43 116.9 . . ?
C44 C43 C42 126.2(19) . . ?
C44 C43 H43 116.9 . . ?
C43 C44 C45 116.6(17) . . ?
C43 C44 C46 128.6(17) . . ?
C45 C44 C46 114.5(16) . . ?
C44 C45 H45 120.8 . . ?
N1 C45 C44 118.4(16) . . ?
N1 C45 H45 120.8 . . ?
C47 C46 C44 175(2) . . ?
C46 C47 C48 176(2) . . ?
C49 C48 C47 122.0(17) . . ?
C49 C48 C53 119.4(19) . . ?
C53 C48 C47 117.9(17) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.8(18) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 121.3 . . ?
C49 C50 C51 117.3(17) . . ?
C51 C50 H50 121.3 . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.6(18) . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 115.2(16) . . ?
C53 C52 C54 127.5(17) . . ?
C54 C52 C51 116.7(18) . . ?
C48 C53 C52 122.9(18) . . ?
O1 C53 C48 111.8(16) . . ?
O1 C53 C52 125.2(16) . . ?
C55 C54 C52 172(2) . . ?
C54 C55 C56 175(2) . . ?
C57 C56 C55 122.1(17) . . ?
C57 C56 C60 117.4(16) . . ?
C60 C56 C55 120.4(16) . . ?
C56 C57 H57 118.8 . . ?
N7 C57 C56 122.5(16) . . ?
N7 C57 H57 118.8 . . ?
C59 C58 H58 119.7 . . ?
N7 C58 H58 119.7 . . ?
N7 C58 C59 120.6(18) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.3(17) . . ?
C60 C59 H59 120.3 . . ?
C56 C60 H60 120.1 . . ?
C59 C60 C56 119.8(16) . . ?
C59 C60 H60 120.1 . . ?
C62 C61 H61 119.4 . . ?
N2 C61 H61 119.4 . . ?
N2 C61 C62 121.3(17) . . ?
C61 C62 H62 121.7 . . ?
C63 C62 C61 116.5(18) . . ?
C63 C62 H62 121.7 . . ?
C62 C63 H63 118.6 . . ?
C64 C63 C62 122.8(18) . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C65 119.2(18) . . ?
C63 C64 C66 124.7(19) . . ?
C65 C64 C66 116.1(18) . . ?
C64 C65 H65 118.1 . . ?
N2 C65 C64 123.9(17) . . ?
N2 C65 H65 118.1 . . ?
C67 C66 C64 176(2) . . ?
C66 C67 C68 173(3) . . ?
C67 C68 C69 122(2) . . ?
C67 C68 C73 125(2) . . ?
C69 C68 C73 113.0(17) . . ?
C68 C69 H69 118.1 . . ?
C70 C69 C68 123.8(18) . . ?
C70 C69 H69 118.1 . . ?
C69 C70 H70 118.7 . . ?
C69 C70 C71 122.5(18) . . ?
C71 C70 H70 118.7 . . ?
C70 C71 H71 121.6 . . ?
C70 C71 C72 116.8(19) . . ?
C72 C71 H71 121.6 . . ?
C73 C72 C71 123(2) . . ?
C73 C72 C74 121(2) . . ?
C74 C72 C71 115(2) . . ?
C72 C73 C68 120.4(18) . . ?
C72 C73 O5 137(2) . . ?
O5 C73 C68 102.1(18) . . ?
C75 C74 C72 170(3) . . ?
C74 C75 C76 173(3) . . ?
C77 C76 C75 121(2) . . ?
C77 C76 C80 116(2) . . ?
C80 C76 C75 123(2) . . ?
C76 C77 H77 119.3 . . ?
N8 C77 C76 121.3(19) . . ?
N8 C77 H77 119.3 . . ?
C79 C78 H78 120.7 . . ?
C79 C78 N8 119(2) . . ?
N8 C78 H78 120.7 . . ?
C78 C79 H79 120.5 . . ?
C80 C79 C78 119(2) . . ?
C80 C79 H79 120.5 . . ?
C76 C80 H80 118.5 . . ?
C79 C80 C76 123(3) . . ?
C79 C80 H80 118.5 . . ?
H81A C81 H81B 106.9 . . ?
C82 C81 H81A 107.4 . . ?
C82 C81 H81B 107.4 . . ?
O13 C81 H81A 107.4 . . ?
O13 C81 H81B 107.4 . . ?
O13 C81 C82 119.8(19) . . ?
O14 C82 C81 125(2) . . ?
O14 C82 O15 124.2(19) . . ?
O15 C82 C81 110(2) . . ?
C84 C83 H83 110.0 . . ?
C84 C83 C87 111.4(18) . . ?
C87 C83 H83 110.0 . . ?
O15 C83 H83 110.0 . . ?
O15 C83 C84 106.6(13) . . ?
O15 C83 C87 108.8(14) . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.7(16) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C88 C85 C84 113.4(18) . . ?
C88 C85 C89 114.0(17) . . ?
C89 C85 C84 106.5(16) . . ?
N11 C85 C84 108.3(15) . . ?
N11 C85 C88 108.5(16) . . ?
N11 C85 C89 105.8(15) . . ?
C90 C86 C87 105.7(16) . . ?
C90 C86 C91 112.7(18) . . ?
C90 C86 N11 109.4(15) . . ?
C91 C86 C87 111.1(16) . . ?
C91 C86 N11 109.6(16) . . ?
N11 C86 C87 108.1(15) . . ?
C83 C87 C86 110.9(14) . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H92A C92 H92B 107.5 . . ?
C93 C92 H92A 108.5 . . ?
C93 C92 H92B 108.5 . . ?
O11 C92 H92A 108.5 . . ?
O11 C92 H92B 108.5 . . ?
O11 C92 C93 115(2) . . ?
O9 C93 C92 131(2) . . ?
O9 C93 O10 122(2) . . ?
O10 C93 C92 107(2) . . ?
C95 C94 H94 111.5 . . ?
C95 C94 C98 108.2(18) . . ?
C95 C94 O10 110.5(19) . . ?
C98 C94 H94 111.5 . . ?
O10 C94 H94 111.5 . . ?
O10 C94 C98 103.2(17) . . ?
C94 C95 H95 122.3 . . ?
C94 C95 C96 115(2) . . ?
C96 C95 H95 122.3 . . ?
C101 C96 C95 108.9(15) . . ?
C101 C96 C102 114.9(19) . . ?
C101 C96 N12 117(2) . . ?
C102 C96 C95 102(2) . . ?
N12 C96 C95 102.6(15) . . ?
N12 C96 C102 110.3(16) . . ?
C98 C97 C99 114(2) . . ?
C98 C97 C100 113(2) . . ?
C100 C97 C99 104(2) . . ?
N12 C97 C98 111.5(19) . . ?
N12 C97 C99 109(2) . . ?
N12 C97 C100 104(2) . . ?
C94 C98 H98A 108.9 . . ?
C94 C98 H98B 108.9 . . ?
C97 C98 C94 113.5(18) . . ?
C97 C98 H98A 108.9 . . ?
C97 C98 H98B 108.9 . . ?
H98A C98 H98B 107.7 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C96 C101 H10D 109.5 . . ?
C96 C101 H10E 109.5 . . ?
C96 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C96 C102 H10G 109.5 . . ?
C96 C102 H10H 109.5 . . ?
C96 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10J C103 H10K 108.0 . . ?
C104 C103 H10J 109.4 . . ?
C104 C103 H10K 109.4 . . ?
O5 C103 H10J 109.4 . . ?
O5 C103 H10K 109.4 . . ?
O5 C103 C104 111(2) . . ?
O6 C104 C103 123(2) . . ?
O6 C104 O7 127(2) . . ?
O7 C104 C103 109(2) . . ?
C106 C105 H105 111.4 . . ?
C109 C105 H105 111.4 . . ?
C109 C105 C106 106.5(19) . . ?
C109 C105 O6 108(2) . . ?
O6 C105 H105 111.4 . . ?
O6 C105 C106 108(2) . . ?
C105 C106 H10L 110.3 . . ?
C105 C106 H10M 110.3 . . ?
H10L C106 H10M 108.5 . . ?
C107 C106 C105 107(2) . . ?
C107 C106 H10L 110.3 . . ?
C107 C106 H10M 110.3 . . ?
C106 C107 C113 102(3) . . ?
C112 C107 C106 104(3) . . ?
C112 C107 C113 93.2(18) . . ?
N9 C107 C106 111(2) . . ?
N9 C107 C112 134(3) . . ?
N9 C107 C113 107(2) . . ?
C110 C108 C109 114(2) . . ?
C111 C108 C109 110(3) . . ?
C111 C108 C110 114(3) . . ?
N9 C108 C109 111(2) . . ?
N9 C108 C110 103(2) . . ?
N9 C108 C111 105(2) . . ?
C105 C109 C108 109(3) . . ?
C105 C109 H10N 109.9 . . ?
C105 C109 H10O 109.9 . . ?
C108 C109 H10N 109.9 . . ?
C108 C109 H10O 109.9 . . ?
H10N C109 H10O 108.3 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C107 C112 H11G 109.5 . . ?
C107 C112 H11H 109.5 . . ?
C107 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C107 C113 H11J 109.5 . . ?
C107 C113 H11K 109.5 . . ?
C107 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C115 C114 H114 109.6 . . ?
C118 C114 H114 109.6 . . ?
C118 C114 C115 113.3(16) . . ?
C118 C114 O2 109.0(15) . . ?
O2 C114 H114 109.6 . . ?
O2 C114 C115 105.8(17) . . ?
C114 C115 H11M 109.2 . . ?
C114 C115 H11N 109.2 . . ?
H11M C115 H11N 107.9 . . ?
C116 C115 C114 112.0(18) . . ?
C116 C115 H11M 109.2 . . ?
C116 C115 H11N 109.2 . . ?
C115 C116 C119 106.9(18) . . ?
C115 C116 C120 108.1(16) . . ?
C119 C116 C120 111.9(16) . . ?
N10 C116 C115 107.3(16) . . ?
N10 C116 C119 111.7(17) . . ?
N10 C116 C120 110.7(17) . . ?
C118 C117 C121 107.9(15) . . ?
C122 C117 C118 112.2(16) . . ?
C122 C117 C121 113.0(17) . . ?
N10 C117 C118 107.2(16) . . ?
N10 C117 C121 107.1(15) . . ?
N10 C117 C122 109.2(16) . . ?
C114 C118 C117 112.6(16) . . ?
C114 C118 H11O 109.1 . . ?
C114 C118 H11P 109.1 . . ?
C117 C118 H11O 109.1 . . ?
C117 C118 H11P 109.1 . . ?
H11O C118 H11P 107.8 . . ?
C116 C119 H11Q 109.5 . . ?
C116 C119 H11R 109.5 . . ?
C116 C119 H11S 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
H11Q C119 H11S 109.5 . . ?
H11R C119 H11S 109.5 . . ?
C116 C120 H12A 109.5 . . ?
C116 C120 H12B 109.5 . . ?
C116 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C121 H12D 109.5 . . ?
C117 C121 H12E 109.5 . . ?
C117 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 H12G 109.5 . . ?
C117 C122 H12H 109.5 . . ?
C117 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C41 N1 Pd2 118.0(12) . . ?
C45 N1 C41 121.6(15) . . ?
C45 N1 Pd2 120.0(12) . . ?
C61 N2 Pd2 119.1(12) . . ?
C65 N2 C61 116.0(15) . . ?
C65 N2 Pd2 124.6(12) . . ?
C39 N3 Pd2 118.4(10) . . ?
C40 N3 C39 118.3(15) . . ?
C40 N3 Pd2 123.2(13) . . ?
C19 N4 Pd2 119.6(11) . . ?
C20 N4 C19 113.8(16) . . ?
C20 N4 Pd2 126.4(12) . . ?
C21 N5 C25 121.7(18) . . ?
C21 N5 Pd1 119.8(15) . . ?
C25 N5 Pd1 118.4(12) . . ?
C57 N7 C58 120.1(17) . . ?
C57 N7 Pd1 120.0(12) . . ?
C58 N7 Pd1 119.8(13) . . ?
C77 N8 C78 121.3(19) . . ?
C77 N8 Pd1 118.1(13) . . ?
C78 N8 Pd1 120.3(13) . . ?
C107 N9 C108 120(2) . . ?
O8 N9 C107 116(3) . . ?
O8 N9 C108 119(2) . . ?
C116 N10 C117 126.4(15) . . ?
O4 N10 C116 114.6(16) . . ?
O4 N10 C117 113.1(15) . . ?
C86 N11 C85 123.1(15) . . ?
O16 N11 C85 115.5(15) . . ?
O16 N11 C86 116.0(14) . . ?
C97 N12 C96 123.1(15) . . ?
O12 N12 C96 109.4(18) . . ?
O12 N12 C97 119(2) . . ?
C53 O1 C034 123.3(15) . . ?
C025 O2 C114 117.5(14) . . ?
C103 O5 C73 124(2) . . ?
C104 O6 C105 118.5(18) . . ?
C104 O7 H7 109.5 . . ?
C93 O10 C94 119.0(17) . . ?
C92 O11 C33 114.0(19) . . ?
C81 O13 C13 126.2(16) . . ?
C82 O15 C83 116.9(16) . . ?
N6 Pd1 N5 88.2(7) . . ?
N6 Pd1 N7 89.6(6) . . ?
N6 Pd1 N8 177.2(5) . . ?
N5 Pd1 N7 177.3(7) . . ?
N5 Pd1 N8 89.1(7) . . ?
N8 Pd1 N7 93.1(6) . . ?
N2 Pd2 N1 92.1(6) . . ?
N2 Pd2 N3 86.8(6) . . ?
N2 Pd2 N4 178.7(6) . . ?
N3 Pd2 N1 178.2(7) . . ?
N4 Pd2 N1 89.1(6) . . ?
N4 Pd2 N3 92.0(6) . . ?
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
B1 F1 1.42(3) . ?
B1 F2 1.33(2) . ?
B1 F3 1.36(3) . ?
B1 F4 1.33(2) . ?
B2 F9 1.39(4) . ?
B2 F10 1.47(4) . ?
B2 F11 1.50(4) . ?
B2 F12 1.29(4) . ?
B3 F5 1.49(5) . ?
B3 F6 1.34(5) . ?
B3 F7 1.37(5) . ?
B3 F8 1.13(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 N6 1.3900 . ?
N6 C5 1.3900 . ?
N6 Pd1 2.001(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C6 1.46(2) . ?
C3 H3 0.9300 . ?
C6 C7 1.19(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.40(3) . ?
C8 C13 1.37(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.25(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.47(3) . ?
C12 C13 1.38(2) . ?
C12 C14 1.43(3) . ?
C13 O13 1.40(2) . ?
C14 C15 1.18(2) . ?
C15 C16 1.42(3) . ?
C16 C17 1.37(3) . ?
C16 C20 1.42(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.32(3) . ?
C19 H19 0.9300 . ?
C19 N4 1.46(2) . ?
C20 H20 0.9300 . ?
C20 N4 1.34(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.44(3) . ?
C21 N5 1.34(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.42(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.41(3) . ?
C24 C25 1.37(3) . ?
C24 C26 1.39(3) . ?
C025 C034 1.55(3) . ?
C025 O2 1.33(2) . ?
C025 O3 1.21(2) . ?
C25 H25 0.9300 . ?
C25 N5 1.34(3) . ?
C26 C27 1.21(3) . ?
C27 C28 1.46(3) . ?
C28 C29 1.40(3) . ?
C28 C33 1.33(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.41(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.42(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.42(3) . ?
C32 C33 1.29(3) . ?
C32 C34 1.42(3) . ?
C33 O11 1.51(3) . ?
C34 C35 1.23(3) . ?
C034 H03A 0.9700 . ?
C034 H03B 0.9700 . ?
C034 O1 1.40(2) . ?
C35 C36 1.44(3) . ?
C36 C37 1.35(3) . ?
C36 C40 1.50(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.29(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.31(3) . ?
C39 H39 0.9300 . ?
C39 N3 1.36(2) . ?
C40 H40 0.9300 . ?
C40 N3 1.32(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.39(3) . ?
C41 N1 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.33(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.30(2) . ?
C44 C45 1.48(2) . ?
C44 C46 1.47(3) . ?
C45 H45 0.9300 . ?
C45 N1 1.31(2) . ?
C46 C47 1.16(2) . ?
C47 C48 1.43(3) . ?
C48 C49 1.39(2) . ?
C48 C53 1.38(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.37(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.42(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.42(2) . ?
C52 C53 1.39(3) . ?
C52 C54 1.39(2) . ?
C53 O1 1.37(2) . ?
C54 C55 1.19(2) . ?
C55 C56 1.47(2) . ?
C56 C57 1.36(2) . ?
C56 C60 1.39(2) . ?
C57 H57 0.9300 . ?
C57 N7 1.30(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.38(3) . ?
C58 N7 1.31(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.32(3) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.45(3) . ?
C61 N2 1.39(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.39(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.30(3) . ?
C64 C65 1.40(2) . ?
C64 C66 1.50(3) . ?
C65 H65 0.9300 . ?
C65 N2 1.36(2) . ?
C66 C67 1.15(3) . ?
C67 C68 1.38(3) . ?
C68 C69 1.44(3) . ?
C68 C73 1.49(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.30(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.36(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.44(3) . ?
C72 C73 1.29(3) . ?
C72 C74 1.42(3) . ?
C73 O5 1.40(2) . ?
C74 C75 1.16(3) . ?
C75 C76 1.52(3) . ?
C76 C77 1.39(3) . ?
C76 C80 1.40(3) . ?
C77 H77 0.9300 . ?
C77 N8 1.32(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.37(3) . ?
C78 N8 1.38(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.32(3) . ?
C80 H80 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.50(3) . ?
C81 O13 1.31(2) . ?
C82 O14 1.19(2) . ?
C82 O15 1.35(2) . ?
C83 H83 0.9800 . ?
C83 C84 1.53(3) . ?
C83 C87 1.54(3) . ?
C83 O15 1.490(19) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.57(3) . ?
C85 C88 1.56(3) . ?
C85 C89 1.57(3) . ?
C85 N11 1.56(3) . ?
C86 C87 1.55(2) . ?
C86 C90 1.46(3) . ?
C86 C91 1.47(3) . ?
C86 N11 1.51(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.49(3) . ?
C92 O11 1.407(10) . ?
C93 O9 1.10(2) . ?
C93 O10 1.37(2) . ?
C94 H94 0.9800 . ?
C94 C95 1.38(3) . ?
C94 C98 1.59(3) . ?
C94 O10 1.46(2) . ?
C95 H95 0.9300 . ?
C95 C96 1.61(3) . ?
C96 C101 1.51(3) . ?
C96 C102 1.57(3) . ?
C96 N12 1.56(3) . ?
C97 C98 1.48(3) . ?
C97 C99 1.52(3) . ?
C97 C100 1.50(3) . ?
C97 N12 1.45(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9700 . ?
C103 H10K 0.9700 . ?
C103 C104 1.510(10) . ?
C103 O5 1.388(10) . ?
C104 O6 1.18(3) . ?
C104 O7 1.29(3) . ?
C105 H105 0.9800 . ?
C105 C106 1.57(4) . ?
C105 C109 1.43(3) . ?
C105 O6 1.45(3) . ?
C106 H10L 0.9700 . ?
C106 H10M 0.9700 . ?
C106 C107 1.55(4) . ?
C107 C112 1.521(10) . ?
C107 C113 1.65(4) . ?
C107 N9 1.41(3) . ?
C108 C109 1.54(4) . ?
C108 C110 1.529(10) . ?
C108 C111 1.47(4) . ?
C108 N9 1.45(3) . ?
C109 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C114 H114 0.9800 . ?
C114 C115 1.55(3) . ?
C114 C118 1.40(3) . ?
C114 O2 1.53(2) . ?
C115 H11M 0.9700 . ?
C115 H11N 0.9700 . ?
C115 C116 1.52(3) . ?
C116 C119 1.53(3) . ?
C116 C120 1.61(3) . ?
C116 N10 1.49(3) . ?
C117 C118 1.55(3) . ?
C117 C121 1.54(2) . ?
C117 C122 1.48(2) . ?
C117 N10 1.49(3) . ?
C118 H11O 0.9700 . ?
C118 H11P 0.9700 . ?
C119 H11Q 0.9600 . ?
C119 H11R 0.9600 . ?
C119 H11S 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
N1 Pd2 2.036(13) . ?
N2 Pd2 1.945(15) . ?
N3 Pd2 2.011(12) . ?
N4 Pd2 1.945(16) . ?
N5 Pd1 2.021(16) . ?
N7 Pd1 2.064(15) . ?
N8 Pd1 2.039(17) . ?
N9 O8 1.28(2) . ?
N10 O4 1.347(18) . ?
N11 O16 1.260(18) . ?
N12 O12 1.31(2) . ?
O7 H7 0.8200 . ?
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 0.000 -0.644 0.000 1551.5 398.0 ?
2 0.318 0.261 0.644 13.0 8.2 ?
3 0.682 0.739 0.356 13.0 7.3 ?
