#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:35:13 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701218.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_7701218
loop_
_publ_author_name
'Fowler, Jonathan M.'
'Britton, Edward'
'Pask, Christopher M.'
'Willans, Charlotte E.'
'Hardie, Michaele J.'
_publ_section_title
;
 Cyclotriveratrylene-tethered trinuclear palladium(ii)-NHC complexes;
 reversal of site selectivity in Suzuki-Miyaura reactions.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14687
_journal_page_last               14695
_journal_paper_doi               10.1039/c9dt03400e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C66 H59 Cl3 I6 N9 O6 Pd3), 5.5(C4 H8 O2)'
_chemical_formula_sum            'C154 H162 Cl6 I12 N18 O23 Pd6'
_chemical_formula_weight         5006.91
_chemical_name_systematic
;
tris-(3-chloropyridyl)(methyl(cyclotriguaiacylenyl)methylbenzimidazol-2-ylidene)palladium(II) iodide dioxane clathrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.360(3)
_cell_angle_beta                 97.234(3)
_cell_angle_gamma                103.156(3)
_cell_formula_units_Z            2
_cell_length_a                   18.4409(5)
_cell_length_b                   21.9443(8)
_cell_length_c                   23.7505(8)
_cell_measurement_reflns_used    14205
_cell_measurement_temperature    120.1(4)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      3.4050
_cell_volume                     9100.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -11.00   1.00   16.50    --  -38.50 -65.00 -94.47   91
  2  ω    -59.00  31.00   1.00   16.50    --  -38.50  37.00-180.00   90
  3  ω   -107.00 -12.00   1.00   16.50    --  -38.50 -64.00  23.41   95
  4  ω     38.00  66.00   1.00   16.50    --   42.71  37.00  30.00   28
  5  ω      9.00  70.00   1.00   16.50    --   42.71 -65.00 110.38   61
  6  ω      0.00  70.00   1.00   16.50    --   42.71 -64.00 -27.67   70
  7  ω     -5.00  70.00   1.00   16.50    --   42.71 -65.00-170.78   75
  8  ω     36.00 108.00   1.00   66.00    --  104.98 -65.00 -28.03   72
  9  ω     63.00  98.00   1.00   66.00    --  104.98 -64.00  29.59   35
 10  ω     61.00  99.00   1.00   66.00    --  104.98 -65.00 -71.35   38
 11  ω     38.00 100.00   1.00   66.00    --  104.98 -65.00 162.78   62
 12  ω     84.00 143.00   1.00   66.00    --  104.98  30.00-120.00   59
 13  ω     62.00 106.00   1.00   66.00    --  104.98 -65.00-166.51   44
 14  ω     65.00 166.00   1.00   66.00    --  104.98  15.00-180.00  101
 15  ω     65.00  96.00   1.00   66.00    --  104.98 -65.00 106.51   31
 16  ω     32.00 126.00   1.00   66.00    --  104.98 -30.00-150.00   94
 17  ω     66.00  96.00   1.00   66.00    --  104.98 -65.00-116.75   30
 18  ω     33.00 107.00   1.00   66.00    --  104.98 -30.00 -30.00   74
 19  ω     44.00  92.00   1.00   66.00    --  104.98 -65.00 134.76   48
 20  ω    140.00 175.00   1.00   66.00    --  104.98  45.00-120.00   35
 21  ω     68.00 117.00   1.00   66.00    --  104.98 -64.00  53.65   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085115000
_diffrn_orient_matrix_UB_12      -0.0686741000
_diffrn_orient_matrix_UB_13      -0.0324330000
_diffrn_orient_matrix_UB_21      -0.0081208000
_diffrn_orient_matrix_UB_22      0.0222289000
_diffrn_orient_matrix_UB_23      -0.0582265000
_diffrn_orient_matrix_UB_31      0.0862549000
_diffrn_orient_matrix_UB_32      0.0141310000
_diffrn_orient_matrix_UB_33      0.0027352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71312
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.228
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.001
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       block
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1931
_refine_ls_number_reflns         34313
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0805
_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)+(0.0936P)²+39.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18012
_reflns_number_total             34313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03400e2.cif
_cod_data_source_block           jf5-653
_cod_depositor_comments
'Adding full bibliography for 7701214--7701219.cif.'
_cod_database_code               7701218
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C313 H334 Cl12 I24 N36 O48 Pd12 '
_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   0.406
_shelx_estimated_absorpt_t_min   0.308
_reflns_odcompleteness_completeness 96.56
_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
2. Restrained distances
 Cl2-C55
 1.74 with sigma of 0.01
 Cl3-C58
 1.74 with sigma of 0.01
 C168-O25 = C167-O25
 1.46 with sigma of 0.01
 C159-C158 = O27-C159 = O27-C162 = C162-C161 = N4-C45 = O26-C158 = O26-C161
 1.45 with sigma of 0.02
 C153-C150 = O19-C150 = O19-C151 = C152-C151 = O20-C152 = O20-C153
 1.45 with sigma of 0.02
 C164-O24
 1.45 with sigma of 0.02
 O24-C165
 1.45 with sigma of 0.02
 C165-C166
 1.45 with sigma of 0.02
 C166-O23
 1.45 with sigma of 0.02
 O23-C163
 1.45 with sigma of 0.02
 C164-C163
 1.45 with sigma of 0.02
 O21-C155 = O21-C156 = C157-C156 = O22-C157 = C154-O22 = C154-C155
 1.45 with sigma of 0.02
 C53-Cl2
 2.69 with sigma of 0.02
 C57-Cl2
 2.69 with sigma of 0.02
 Cl3-C56
 2.69 with sigma of 0.02
 C61-Cl3
 2.69 with sigma of 0.02
 C158-O27
 2.37 with sigma of 0.04
 C159-C162
 2.37 with sigma of 0.04
 O27-C161
 2.37 with sigma of 0.04
 C162-O26
 2.37 with sigma of 0.04
 C161-C158
 2.37 with sigma of 0.04
 O26-C159
 2.37 with sigma of 0.04
 C154-C157
 2.37 with sigma of 0.04
 C154-O21
 2.37 with sigma of 0.04
 C155-C156
 2.37 with sigma of 0.04
 O21-C157
 2.37 with sigma of 0.04
 C153-O19
 2.37 with sigma of 0.04
 C150-C151
 2.37 with sigma of 0.04
 O19-C152
 2.37 with sigma of 0.04
 C151-O20
 2.37 with sigma of 0.04
 C152-C153
 2.37 with sigma of 0.04
 O20-C150
 2.37 with sigma of 0.04
 C164-C165
 2.37 with sigma of 0.04
 O24-C166
 2.37 with sigma of 0.04
 C166-C163
 2.37 with sigma of 0.04
 O23-C164
 2.37 with sigma of 0.04
 C163-O24
 2.37 with sigma of 0.04
 C165-O23
 2.37 with sigma of 0.04
 C156-O22
 2.37 with sigma of 0.04
 O22-C155
 2.37 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(C165) = Uiso(C166) = Uiso(O23) = Uiso(C163) = Uiso(C164) = Uiso(O24)
Uiso(C162) = Uiso(O27) = Uiso(C159) = Uiso(C158) = Uiso(O26) = Uiso(C161)
4. Others
 Fixed Sof: Cl3(0.5) Cl2(0.5) C53(0.5) H53(0.5) C55(0.5) C57(0.5) H57(0.5)
 C59(0.5) H59(0.5) C60(0.5) H60(0.5) N7(0.5) C54(0.5) H54(0.5) C56(0.5)
 H56(0.5) C58(0.5) C61(0.5) H61(0.5) N6(0.5) C52(0.5) H52(0.5) O27(0.5)
 O26(0.5) C158(0.5) H15A(0.5) H15B(0.5) C161(0.5) H16D(0.5) H16E(0.5) C159(0.5)
 H15C(0.5) H15D(0.5) C162(0.5) H16F(0.5) H16G(0.5) C155(0.5) H15E(0.5)
 H15F(0.5) C156(0.5) H15G(0.5) H15H(0.5) O21(0.5) C157(0.5) H15I(0.5) H15J(0.5)
 O22(0.5) C154(0.5) H15K(0.5) H15L(0.5) O24(0.5) C152(0.5) H15M(0.5) H15N(0.5)
 C153(0.5) H15O(0.5) H15P(0.5) O19(0.5) O23(0.5) C151(0.5) H15Q(0.5) H15R(0.5)
 C164(0.5) H16H(0.5) H16I(0.5) O20(0.5) C163(0.5) H16J(0.5) H16K(0.5) C166(0.5)
 H16L(0.5) H16M(0.5) C150(0.5) H15S(0.5) H15T(0.5) C165(0.5) H16N(0.5) H16O(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C17(H17A,H17B), C109(H10A,H10B), C92(H92A,H92B),
 C20(H20A,H20B), C78(H78A,H78B), C28(H28A,H28B), C85(H85A,H85B), C94(H94A,H94B),
  C139(H13A,H13B), C142(H14M,H14N), C70(H70A,H70B), C143(H14O,H14P), C148(H14A,
 H14B), C145(H14Q,H14R), C144(H14S,H14T), C149(H14C,H14D), C140(H14I,H14J),
 C146(H14E,H14F), C141(H14K,H14L), C147(H14G,H14H), C138(H13C,H13D), C168(H16P,
 H16Q), C167(H16R,H16S), C158(H15A,H15B), C161(H16D,H16E), C159(H15C,H15D),
 C162(H16F,H16G), C155(H15E,H15F), C156(H15G,H15H), C157(H15I,H15J), C154(H15K,
 H15L), C152(H15M,H15N), C153(H15O,H15P), C151(H15Q,H15R), C164(H16H,H16I),
 C163(H16J,H16K), C166(H16L,H16M), C150(H15S,H15T), C165(H16N,H16O)
5.b Aromatic/amide H refined with riding coordinates:
 C137(H137), C118(H118), C5(H5), C132(H132), C128(H128), C4(H4), C24(H24),
 C12(H12), C15(H15), C113(H113), C129(H129), C90(H90), C7(H7), C136(H136),
 C38(H38), C87(H87), C122(H122), C6(H6), C80(H80), C41(H41), C48(H48),
 C135(H135), C133(H133), C46(H46), C42(H42), C120(H120), C123(H123), C49(H49),
 C27(H27), C116(H116), C75(H75), C72(H72), C83(H83), C114(H114), C130(H130),
 C68(H68), C119(H119), C125(H125), C67(H67), C126(H126), C47(H47), C98(H98),
 C35(H35), C32(H32), C127(H127), C66(H66), C99(H99), C65(H65), C101(H101),
 C104(H104), C100(H100), C33(H33), C106(H106), C34(H34), C103(H103), C102(H102),
  C53(H53), C57(H57), C59(H59), C60(H60), C54(H54), C56(H56), C61(H61), C52(H52)
5.c Fitted hexagon refined as free rotating group:
 C53(C55,C57,C59,C60,N7), C54(C56,C58,C61,N6,C52)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C111(H11A,H11B,H11C), C93(H93A,H93B,H93C), C2(H2A,H2B,
 H2C), C77(H77A,H77B,H77C), C51(H51A,H51B,H51C), C108(H10C,H10D,H10E), C37(H37A,
 H37B,H37C), C44(H44A,H44B,H44C), C30(H30A,H30B,H30C), C63(H63A,H63B,H63C),
 C96(H96A,H96B,H96C)
;
_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 2.557
_oxdiff_exptl_absorpt_empirical_full_min 0.502
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.73118(5) 0.91776(4) 0.25638(4) 0.0398(2) Uani 1 1 d . . . .
I11 I -0.13776(6) 0.12436(5) 0.27643(4) 0.0418(2) Uani 1 1 d . . . .
I1 I 0.56401(6) 1.07085(5) 0.31599(4) 0.0466(2) Uani 1 1 d . . . .
Pd1 Pd 0.64979(6) 0.99765(5) 0.28362(4) 0.0339(2) Uani 1 1 d . . . .
Pd6 Pd -0.04472(7) 0.05190(5) 0.28904(5) 0.0419(3) Uani 1 1 d . . . .
I8 I 0.26622(7) 0.10999(6) 0.03490(5) 0.0591(3) Uani 1 1 d . . . .
Pd3 Pd 0.19912(7) 0.74141(5) 0.37593(5) 0.0435(3) Uani 1 1 d . . . .
I5 I 0.14924(7) 0.82420(5) 0.32539(6) 0.0612(3) Uani 1 1 d . . . .
I6 I 0.23829(7) 0.64836(5) 0.41645(5) 0.0624(3) Uani 1 1 d . . . .
I3 I 0.23546(7) 0.87804(7) 0.01069(5) 0.0630(3) Uani 1 1 d . . . .
I12 I 0.05372(7) -0.01273(6) 0.30729(5) 0.0638(3) Uani 1 1 d . . . .
I10 I 0.46602(7) 0.22422(6) 0.39385(6) 0.0638(3) Uani 1 1 d . . . .
Pd4 Pd 0.27727(8) 0.22888(6) 0.02554(6) 0.0539(3) Uani 1 1 d . . . .
Pd2 Pd 0.21675(8) 0.75582(8) -0.02954(6) 0.0602(4) Uani 1 1 d . . . .
Pd5 Pd 0.42726(7) 0.32311(7) 0.44676(7) 0.0586(3) Uani 1 1 d . . . .
I7 I 0.28201(9) 0.34250(7) 0.00640(7) 0.0817(4) Uani 1 1 d . . . .
I9 I 0.39855(8) 0.42586(7) 0.49888(8) 0.0880(5) Uani 1 1 d . . . .
I4 I 0.20519(11) 0.63873(8) -0.07756(7) 0.0984(5) Uani 1 1 d . . . .
Cl4 Cl 0.4506(2) 0.95583(18) 0.39463(18) 0.0523(10) Uani 1 1 d . . . .
Cl1 Cl 0.4449(2) 0.9620(2) 0.07461(17) 0.0568(10) Uani 1 1 d . . . .
Cl7 Cl 0.0816(3) 0.0396(2) 0.0834(2) 0.0680(13) Uani 1 1 d . . . .
Cl5 Cl 0.4381(3) 0.2510(3) 0.2486(2) 0.0802(15) Uani 1 1 d . . . .
Cl6 Cl 0.1749(3) 0.1111(3) 0.4221(3) 0.0837(16) Uani 1 1 d . . . .
O3 O 0.6238(5) 0.8324(4) 0.3544(4) 0.038(2) Uani 1 1 d . . . .
O4 O 0.5162(6) 0.7722(5) 0.4059(4) 0.045(3) Uani 1 1 d . . . .
N1 N 0.6327(7) 0.9384(5) 0.3865(5) 0.034(3) Uani 1 1 d . . . .
O6 O 0.1581(7) 0.5776(5) 0.1273(5) 0.052(3) Uani 1 1 d . . . .
O5 O 0.1859(6) 0.5947(5) 0.2456(4) 0.046(3) Uani 1 1 d . . . .
N2 N 0.7139(6) 1.0311(5) 0.4094(4) 0.031(2) Uani 1 1 d . . . .
O10 O 0.3960(6) 0.4516(5) 0.3376(5) 0.053(3) Uani 1 1 d . . . .
O12 O -0.0016(6) 0.2354(5) 0.3993(5) 0.042(2) Uani 1 1 d . . . .
N17 N -0.0668(7) 0.0384(6) 0.4087(5) 0.040(3) Uani 1 1 d . . . .
O1 O 0.4252(6) 0.7325(6) 0.0019(5) 0.052(3) Uani 1 1 d . . . .
O8 O 0.0735(7) 0.2594(5) 0.0552(5) 0.053(3) Uani 1 1 d . . . .
O9 O 0.3814(6) 0.4311(5) 0.2209(6) 0.056(3) Uani 1 1 d . . . .
N10 N 0.2968(8) 0.8108(6) 0.4225(5) 0.046(3) Uani 1 1 d . . . .
N18 N 0.0021(8) 0.1336(7) 0.4080(6) 0.049(3) Uani 1 1 d . . . .
O11 O 0.1188(7) 0.3163(6) 0.4706(5) 0.056(3) Uani 1 1 d . . . .
O2 O 0.5554(7) 0.8089(6) 0.0647(5) 0.061(3) Uani 1 1 d . . . .
N19 N -0.0525(8) 0.0239(6) 0.1987(5) 0.047(3) Uani 1 1 d . . . .
O7 O -0.0322(6) 0.1891(6) 0.1049(5) 0.055(3) Uani 1 1 d . . . .
O18 O 0.1764(9) 1.2120(7) 0.3108(6) 0.082(4) Uani 1 1 d . . . .
N3 N 0.6254(7) 1.0065(6) 0.1960(5) 0.042(3) Uani 1 1 d . . . .
N5 N 0.3737(8) 0.8006(7) -0.0413(5) 0.052(3) Uani 1 1 d . . . .
C10 C 0.5808(8) 0.7729(7) 0.3274(5) 0.033(3) Uani 1 1 d . . . .
C1 C 0.6689(7) 0.9894(6) 0.3652(6) 0.029(3) Uani 1 1 d . . . .
N8 N 0.0460(8) 0.6549(6) 0.3547(6) 0.050(3) Uani 1 1 d . . . .
C137 C 0.3171(9) 0.8127(7) 0.4801(7) 0.043(4) Uani 1 1 d . . . .
H137 H 0.2883 0.7823 0.4982 0.052 Uiso 1 1 calc R . . .
O14 O 0.3419(9) 0.7941(7) 0.1523(5) 0.077(4) Uani 1 1 d . . . .
N9 N 0.0993(7) 0.6442(6) 0.2794(6) 0.049(3) Uani 1 1 d . . . .
C3 C 0.7050(8) 1.0075(7) 0.4610(6) 0.033(3) Uani 1 1 d . . . .
C8 C 0.6537(8) 0.9508(7) 0.4467(6) 0.034(3) Uani 1 1 d . . . .
N15 N 0.5750(9) 0.4007(7) 0.4324(7) 0.064(4) Uani 1 1 d . . . .
C118 C -0.1211(9) -0.0063(7) 0.1658(6) 0.045(4) Uani 1 1 d . . . .
H118 H -0.1635 -0.0165 0.1847 0.054 Uiso 1 1 calc R . . .
C40 C 0.4591(9) 0.7143(8) 0.0500(6) 0.044(4) Uani 1 1 d . . . .
C18 C 0.3736(10) 0.5833(7) 0.2143(6) 0.042(4) Uani 1 1 d . . . .
C23 C 0.5712(8) 0.6520(7) 0.1917(6) 0.041(3) Uani 1 1 d . . . .
H23A H 0.5573 0.6049 0.1865 0.049 Uiso 1 1 calc R . . .
H23B H 0.6264 0.6660 0.1926 0.049 Uiso 1 1 calc R . . .
N4 N 0.3008(8) 0.7915(8) -0.1242(6) 0.061(4) Uani 1 1 d D . . .
C5 C 0.7176(9) 1.0020(7) 0.5594(6) 0.038(3) Uani 1 1 d . . . .
H5 H 0.7382 1.0191 0.5991 0.046 Uiso 1 1 calc R . . .
C76 C 0.0007(9) 0.2503(7) 0.1331(7) 0.043(4) Uani 1 1 d . . . .
N13 N 0.3802(10) 0.2598(8) 0.0853(7) 0.067(4) Uani 1 1 d . . . .
O13 O 0.4089(9) 0.8297(7) 0.2700(6) 0.075(4) Uani 1 1 d . . . .
N14 N 0.4868(8) 0.4003(6) 0.3637(6) 0.055(4) Uani 1 1 d . . . .
C11 C 0.5233(9) 0.7394(7) 0.3549(6) 0.039(3) Uani 1 1 d . . . .
N11 N 0.1598(9) 0.1861(8) -0.0832(6) 0.064(4) Uani 1 1 d . . . .
C132 C 0.5548(9) 0.9899(7) 0.1681(6) 0.038(3) Uani 1 1 d . . . .
H132 H 0.5146 0.9771 0.1885 0.046 Uiso 1 1 calc R . . .
C9 C 0.5831(8) 0.8806(6) 0.3538(6) 0.036(3) Uani 1 1 d . . . .
H9A H 0.5677 0.8852 0.3136 0.043 Uiso 1 1 calc R . . .
H9B H 0.5372 0.8692 0.3714 0.043 Uiso 1 1 calc R . . .
C128 C 0.6806(9) 1.0297(7) 0.1682(6) 0.039(3) Uani 1 1 d . . . .
H128 H 0.7309 1.0439 0.1889 0.046 Uiso 1 1 calc R . . .
O17 O 0.2129(10) 1.2291(8) 0.2031(8) 0.099(6) Uani 1 1 d . . . .
C4 C 0.7405(9) 1.0352(7) 0.5197(6) 0.039(3) Uani 1 1 d . . . .
H4 H 0.7779 1.0747 0.5297 0.047 Uiso 1 1 calc R . . .
C117 C -0.0045(9) 0.1309(8) 0.4649(6) 0.044(4) Uani 1 1 d . . . .
C24 C 0.3134(10) 0.5925(6) 0.2438(6) 0.044(4) Uani 1 1 d . . . .
H24 H 0.3211 0.5995 0.2848 0.052 Uiso 1 1 calc R . . .
C12 C 0.4853(10) 0.6781(8) 0.3279(6) 0.047(4) Uani 1 1 d . . . .
H12 H 0.4480 0.6550 0.3460 0.056 Uiso 1 1 calc R . . .
C15 C 0.5952(8) 0.7434(7) 0.2759(6) 0.038(3) Uani 1 1 d . . . .
H15 H 0.6336 0.7655 0.2581 0.046 Uiso 1 1 calc R . . .
N12 N 0.1115(9) 0.1854(8) -0.0051(6) 0.060(4) Uani 1 1 d . . . .
C131 C 0.5385(9) 0.9906(8) 0.1098(7) 0.046(4) Uani 1 1 d . . . .
C16 C 0.4606(9) 0.7383(8) 0.4349(7) 0.048(4) Uani 1 1 d . . . .
H16A H 0.4115 0.7244 0.4092 0.072 Uiso 1 1 calc GR . . .
H16B H 0.4567 0.7665 0.4703 0.072 Uiso 1 1 calc GR . . .
H16C H 0.4757 0.7009 0.4449 0.072 Uiso 1 1 calc GR . . .
C113 C -0.0644(9) 0.0545(9) 0.5179(7) 0.051(4) Uani 1 1 d . . . .
H113 H -0.0925 0.0132 0.5202 0.061 Uiso 1 1 calc R . . .
C89 C 0.0319(8) 0.2911(7) 0.3843(7) 0.041(4) Uani 1 1 d . . . .
C129 C 0.6683(10) 1.0339(8) 0.1113(7) 0.051(4) Uani 1 1 d . . . .
H129 H 0.7090 1.0501 0.0925 0.061 Uiso 1 1 calc R . . .
C90 C 0.0019(9) 0.3066(8) 0.3342(8) 0.047(4) Uani 1 1 d . . . .
H90 H -0.0406 0.2770 0.3098 0.057 Uiso 1 1 calc R . . .
C7 C 0.6314(9) 0.9145(8) 0.4884(6) 0.042(4) Uani 1 1 d . . . .
H7 H 0.5963 0.8738 0.4788 0.050 Uiso 1 1 calc R . . .
C88 C 0.0954(9) 0.3348(8) 0.4205(8) 0.050(4) Uani 1 1 d . . . .
C22 C 0.5305(8) 0.6710(7) 0.1398(6) 0.042(4) Uani 1 1 d . . . .
C136 C 0.3779(10) 0.8576(7) 0.5119(7) 0.050(4) Uani 1 1 d . . . .
H136 H 0.3908 0.8583 0.5521 0.060 Uiso 1 1 calc R . . .
C17 C 0.4466(9) 0.5821(7) 0.2494(6) 0.044(4) Uani 1 1 d . . . .
H17A H 0.4735 0.5575 0.2246 0.052 Uiso 1 1 calc R . . .
H17B H 0.4351 0.5594 0.2813 0.052 Uiso 1 1 calc R . . .
C38 C 0.5616(9) 0.7305(8) 0.1276(6) 0.044(4) Uani 1 1 d . . . .
H38 H 0.6069 0.7568 0.1512 0.053 Uiso 1 1 calc R . . .
C87 C 0.1253(10) 0.3914(8) 0.4029(7) 0.054(4) Uani 1 1 d . . . .
H87 H 0.1684 0.4209 0.4268 0.065 Uiso 1 1 calc R . . .
C84 C 0.1993(10) 0.4593(7) 0.3026(8) 0.049(4) Uani 1 1 d . . . .
C122 C 0.0080(10) 0.0357(8) 0.1732(7) 0.050(4) Uani 1 1 d . . . .
H122 H 0.0563 0.0559 0.1961 0.060 Uiso 1 1 calc R . . .
C73 C 0.0727(9) 0.3801(7) 0.1802(7) 0.041(3) Uani 1 1 d . . . .
C74 C 0.0171(8) 0.3461(7) 0.2061(7) 0.039(3) Uani 1 1 d . . . .
C6 C 0.6655(9) 0.9438(7) 0.5449(6) 0.043(4) Uani 1 1 d . . . .
H6 H 0.6520 0.9224 0.5752 0.052 Uiso 1 1 calc R . . .
C14 C 0.5534(8) 0.6799(7) 0.2486(6) 0.037(3) Uani 1 1 d . . . .
C71 C 0.0566(8) 0.2859(7) 0.1078(6) 0.037(3) Uani 1 1 d . . . .
C81 C 0.3176(10) 0.4380(7) 0.2451(8) 0.052(4) Uani 1 1 d . . . .
C111 C -0.1112(9) -0.0275(7) 0.3902(8) 0.050(4) Uani 1 1 d . . . .
H11A H -0.0889 -0.0546 0.4124 0.075 Uiso 1 1 calc GR . . .
H11B H -0.1116 -0.0418 0.3489 0.075 Uiso 1 1 calc GR . . .
H11C H -0.1632 -0.0303 0.3969 0.075 Uiso 1 1 calc GR . . .
C80 C 0.2505(9) 0.4400(7) 0.2144(7) 0.047(4) Uani 1 1 d . . . .
H80 H 0.2444 0.4344 0.1734 0.057 Uiso 1 1 calc R . . .
C13 C 0.4985(9) 0.6478(6) 0.2751(7) 0.043(4) Uani 1 1 d . . . .
C39 C 0.5280(10) 0.7522(8) 0.0820(6) 0.049(4) Uani 1 1 d . . . .
C41 C 0.4270(10) 0.6559(7) 0.0618(7) 0.050(4) Uani 1 1 d . . . .
H41 H 0.3800 0.6313 0.0394 0.060 Uiso 1 1 calc R . . .
C112 C -0.0486(9) 0.0709(8) 0.4641(6) 0.044(4) Uani 1 1 d . . . .
C50 C 0.4198(8) 0.8235(8) -0.0805(7) 0.045(4) Uani 1 1 d . . . .
C110 C -0.0356(9) 0.0767(8) 0.3738(6) 0.043(4) Uani 1 1 d . . . .
C109 C 0.0406(9) 0.1885(7) 0.3876(7) 0.041(3) Uani 1 1 d . . . .
H10A H 0.0933 0.2048 0.4083 0.049 Uiso 1 1 calc R . . .
H10B H 0.0412 0.1775 0.3456 0.049 Uiso 1 1 calc R . . .
C19 C 0.3608(10) 0.5748(7) 0.1538(7) 0.050(4) Uani 1 1 d . . . .
C45 C 0.3756(9) 0.8194(8) -0.1316(7) 0.051(4) Uani 1 1 d D . . .
C86 C 0.0958(9) 0.4068(7) 0.3532(6) 0.039(3) Uani 1 1 d . . . .
C79 C 0.1896(9) 0.4504(7) 0.2429(8) 0.046(4) Uani 1 1 d . . . .
C91 C 0.0315(9) 0.3644(7) 0.3178(7) 0.046(4) Uani 1 1 d . . . .
C93 C 0.3681(12) 0.4104(8) 0.1594(9) 0.068(6) Uani 1 1 d . . . .
H93A H 0.3447 0.4397 0.1411 0.102 Uiso 1 1 calc GR . . .
H93B H 0.3344 0.3673 0.1488 0.102 Uiso 1 1 calc GR . . .
H93C H 0.4163 0.4100 0.1462 0.102 Uiso 1 1 calc GR . . .
C134 C 0.4018(8) 0.8993(7) 0.4290(7) 0.041(3) Uani 1 1 d . . . .
C21 C 0.4618(9) 0.6317(7) 0.1060(6) 0.043(4) Uani 1 1 d . . . .
C29 C 0.1096(9) 0.6769(8) 0.3353(8) 0.049(4) Uani 1 1 d . . . .
C92 C -0.0074(9) 0.3769(8) 0.2609(7) 0.048(4) Uani 1 1 d . . . .
H92A H -0.0627 0.3607 0.2576 0.057 Uiso 1 1 calc R . . .
H92B H 0.0036 0.4236 0.2629 0.057 Uiso 1 1 calc R . . .
C82 C 0.3277(10) 0.4488(7) 0.3048(9) 0.056(5) Uani 1 1 d . . . .
C48 C 0.5266(11) 0.8700(8) -0.1186(9) 0.061(5) Uani 1 1 d . . . .
H48 H 0.5792 0.8887 -0.1148 0.073 Uiso 1 1 calc R . . .
C135 C 0.4213(9) 0.9025(8) 0.4867(7) 0.051(4) Uani 1 1 d . . . .
H135 H 0.4634 0.9345 0.5091 0.062 Uiso 1 1 calc R . . .
C133 C 0.3397(9) 0.8542(7) 0.3980(7) 0.047(4) Uani 1 1 d . . . .
H133 H 0.3262 0.8535 0.3579 0.056 Uiso 1 1 calc R . . .
C46 C 0.4037(10) 0.8384(9) -0.1799(7) 0.057(5) Uani 1 1 d . . . .
H46 H 0.3724 0.8336 -0.2161 0.068 Uiso 1 1 calc R . . .
C20 C 0.4207(9) 0.5680(7) 0.1174(7) 0.049(4) Uani 1 1 d . . . .
H20A H 0.3971 0.5387 0.0800 0.059 Uiso 1 1 calc R . . .
H20B H 0.4576 0.5488 0.1375 0.059 Uiso 1 1 calc R . . .
C78 C 0.1174(9) 0.4474(8) 0.2039(8) 0.051(4) Uani 1 1 d . . . .
H78A H 0.0865 0.4706 0.2260 0.061 Uiso 1 1 calc R . . .
H78B H 0.1295 0.4689 0.1715 0.061 Uiso 1 1 calc R . . .
N16 N 0.3438(9) 0.2646(7) 0.4800(8) 0.065(4) Uani 1 1 d . . . .
C36 C 0.0284(9) 0.5993(8) 0.2653(8) 0.052(4) Uani 1 1 d . . . .
C43 C 0.3012(10) 0.7831(8) -0.0705(6) 0.050(4) Uani 1 1 d . . . .
C42 C 0.3977(11) 0.7896(8) 0.0135(7) 0.054(4) Uani 1 1 d . . . .
H42 H 0.3963 0.8140 0.0501 0.064 Uiso 1 1 calc R . . .
O15 O 0.3668(11) 1.0164(10) 0.2202(9) 0.126(7) Uani 1 1 d . . . .
C120 C -0.0662(11) -0.0098(9) 0.0810(7) 0.057(5) Uani 1 1 d . . . .
H120 H -0.0707 -0.0216 0.0402 0.068 Uiso 1 1 calc R . . .
C2 C 0.7605(9) 1.0925(7) 0.4053(6) 0.042(3) Uani 1 1 d . . . .
H2A H 0.7763 1.0896 0.3672 0.063 Uiso 1 1 calc GR . . .
H2B H 0.8053 1.1048 0.4356 0.063 Uiso 1 1 calc GR . . .
H2C H 0.7315 1.1247 0.4101 0.063 Uiso 1 1 calc GR . . .
C25 C 0.2436(10) 0.5915(7) 0.2135(7) 0.045(4) Uani 1 1 d . . . .
O16 O 0.2155(10) 1.0239(11) 0.2233(8) 0.119(7) Uani 1 1 d . . . .
C123 C 0.3763(12) 0.2493(8) 0.1392(9) 0.062(5) Uani 1 1 d . . . .
H123 H 0.3295 0.2290 0.1489 0.075 Uiso 1 1 calc R . . .
C49 C 0.4986(10) 0.8490(8) -0.0717(7) 0.052(4) Uani 1 1 d . . . .
H49 H 0.5303 0.8517 -0.0361 0.063 Uiso 1 1 calc R . . .
C27 C 0.2891(9) 0.5736(7) 0.1237(7) 0.045(4) Uani 1 1 d . . . .
H27 H 0.2811 0.5673 0.0827 0.054 Uiso 1 1 calc R . . .
C28 C 0.1579(10) 0.6497(7) 0.2448(7) 0.051(4) Uani 1 1 d . . . .
H28A H 0.1375 0.6514 0.2047 0.061 Uiso 1 1 calc R . . .
H28B H 0.1987 0.6889 0.2612 0.061 Uiso 1 1 calc R . . .
C116 C 0.0237(9) 0.1798(9) 0.5142(7) 0.051(4) Uani 1 1 d . . . .
H116 H 0.0524 0.2209 0.5120 0.061 Uiso 1 1 calc R . . .
C75 C -0.0177(9) 0.2819(7) 0.1820(7) 0.047(4) Uani 1 1 d . . . .
H75 H -0.0555 0.2593 0.2001 0.057 Uiso 1 1 calc R . . .
C72 C 0.0887(8) 0.3464(8) 0.1305(6) 0.042(4) Uani 1 1 d . . . .
H72 H 0.1257 0.3686 0.1115 0.051 Uiso 1 1 calc R . . .
C77 C -0.0846(10) 0.1537(9) 0.1298(7) 0.055(4) Uani 1 1 d . . . .
H77A H -0.1003 0.1096 0.1079 0.082 Uiso 1 1 calc GR . . .
H77B H -0.1286 0.1717 0.1298 0.082 Uiso 1 1 calc GR . . .
H77C H -0.0629 0.1542 0.1698 0.082 Uiso 1 1 calc GR . . .
C121 C 0.0013(10) 0.0187(9) 0.1127(7) 0.053(4) Uani 1 1 d . . . .
C97 C 0.6094(10) 0.4365(9) 0.3961(9) 0.060(5) Uani 1 1 d . . . .
C83 C 0.2690(10) 0.4587(7) 0.3333(8) 0.052(4) Uani 1 1 d . . . .
H83 H 0.2762 0.4652 0.3744 0.062 Uiso 1 1 calc R . . .
C124 C 0.4416(12) 0.2686(10) 0.1807(8) 0.062(5) Uani 1 1 d . . . .
C114 C -0.0356(11) 0.1031(11) 0.5670(6) 0.070(6) Uani 1 1 d . . . .
H114 H -0.0457 0.0941 0.6034 0.084 Uiso 1 1 calc R . . .
C64 C 0.0830(11) 0.1628(9) -0.0999(8) 0.056(5) Uani 1 1 d . . . .
C62 C 0.1789(9) 0.2008(8) -0.0238(7) 0.049(4) Uani 1 1 d . . . .
C130 C 0.5949(12) 1.0139(9) 0.0818(7) 0.063(5) Uani 1 1 d . . . .
H130 H 0.5841 1.0164 0.0422 0.075 Uiso 1 1 calc R . . .
C31 C -0.0058(10) 0.6046(9) 0.3138(10) 0.064(5) Uani 1 1 d . . . .
C85 C 0.1365(10) 0.4689(8) 0.3361(8) 0.053(4) Uani 1 1 d . . . .
H85A H 0.0994 0.4844 0.3122 0.064 Uiso 1 1 calc R . . .
H85B H 0.1581 0.5020 0.3716 0.064 Uiso 1 1 calc R . . .
C68 C -0.0238(10) 0.1455(8) -0.0490(9) 0.063(5) Uani 1 1 d . . . .
H68 H -0.0446 0.1483 -0.0143 0.076 Uiso 1 1 calc R . . .
C107 C 0.5548(11) 0.4361(9) 0.3517(9) 0.062(5) Uani 1 1 d . . . .
C51 C 0.6140(12) 0.8550(9) 0.1010(9) 0.070(5) Uani 1 1 d . . . .
H51A H 0.6262 0.8927 0.0834 0.105 Uiso 1 1 calc GR . . .
H51B H 0.6585 0.8381 0.1068 0.105 Uiso 1 1 calc GR . . .
H51C H 0.5985 0.8670 0.1384 0.105 Uiso 1 1 calc GR . . .
C94 C 0.4132(10) 0.3893(9) 0.3316(9) 0.064(5) Uani 1 1 d . . . .
H94A H 0.3761 0.3592 0.3472 0.077 Uiso 1 1 calc R . . .
H94B H 0.4120 0.3712 0.2904 0.077 Uiso 1 1 calc R . . .
C119 C -0.1317(12) -0.0227(9) 0.1071(8) 0.063(5) Uani 1 1 d . . . .
H119 H -0.1804 -0.0418 0.0847 0.075 Uiso 1 1 calc R . . .
C139 C 0.3879(16) 0.8748(10) 0.2384(10) 0.091(8) Uani 1 1 d . . . .
H13A H 0.4279 0.9153 0.2499 0.109 Uiso 1 1 calc R . . .
H13B H 0.3408 0.8835 0.2496 0.109 Uiso 1 1 calc R . . .
C125 C 0.5097(12) 0.2998(10) 0.1660(9) 0.070(6) Uani 1 1 d . . . .
H125 H 0.5542 0.3151 0.1944 0.084 Uiso 1 1 calc R . . .
C69 C 0.0511(12) 0.1648(9) -0.0496(8) 0.062(5) Uani 1 1 d . . . .
C115 C 0.0071(13) 0.1643(10) 0.5657(9) 0.071(6) Uani 1 1 d . . . .
C67 C -0.0671(12) 0.1215(9) -0.1026(12) 0.082(7) Uani 1 1 d . . . .
H67 H -0.1199 0.1050 -0.1047 0.099 Uiso 1 1 calc R . . .
C126 C 0.5111(13) 0.3078(10) 0.1113(10) 0.072(6) Uani 1 1 d . . . .
H126 H 0.5574 0.3264 0.0999 0.086 Uiso 1 1 calc R . . .
C47 C 0.4804(12) 0.8644(9) -0.1704(9) 0.069(6) Uani 1 1 d . . . .
H47 H 0.5027 0.8795 -0.2011 0.083 Uiso 1 1 calc R . . .
C98 C 0.6849(12) 0.4708(10) 0.3955(11) 0.079(6) Uani 1 1 d . . . .
H98 H 0.7251 0.4717 0.4252 0.095 Uiso 1 1 calc R . . .
C35 C -0.0036(12) 0.5565(8) 0.2158(10) 0.068(5) Uani 1 1 d . . . .
H35 H 0.0203 0.5531 0.1827 0.082 Uiso 1 1 calc R . . .
C105 C 0.2366(11) 0.1765(10) 0.4674(11) 0.070(6) Uani 1 1 d . . . .
C95 C 0.5013(10) 0.3781(9) 0.4136(9) 0.061(5) Uani 1 1 d . . . .
C32 C -0.0753(11) 0.5678(10) 0.3161(11) 0.077(6) Uani 1 1 d . . . .
H32 H -0.0990 0.5729 0.3492 0.093 Uiso 1 1 calc R . . .
C127 C 0.4451(10) 0.2891(10) 0.0718(9) 0.064(5) Uani 1 1 d . . . .
H127 H 0.4460 0.2973 0.0339 0.077 Uiso 1 1 calc R . . .
C142 C 0.3157(17) 1.0278(18) 0.1737(10) 0.132(14) Uani 1 1 d . . . .
H14M H 0.3142 1.0732 0.1799 0.158 Uiso 1 1 calc R . . .
H14N H 0.3311 1.0161 0.1358 0.158 Uiso 1 1 calc R . . .
C108 C 0.1769(12) 0.3614(12) 0.5129(9) 0.087(7) Uani 1 1 d . . . .
H10C H 0.2222 0.3739 0.4955 0.131 Uiso 1 1 calc GR . . .
H10D H 0.1892 0.3419 0.5459 0.131 Uiso 1 1 calc GR . . .
H10E H 0.1592 0.3993 0.5260 0.131 Uiso 1 1 calc GR . . .
C37 C 0.1436(12) 0.5667(12) 0.0645(8) 0.077(6) Uani 1 1 d . . . .
H37A H 0.1534 0.5258 0.0485 0.116 Uiso 1 1 calc GR . . .
H37B H 0.1768 0.6013 0.0514 0.116 Uiso 1 1 calc GR . . .
H37C H 0.0907 0.5656 0.0511 0.116 Uiso 1 1 calc GR . . .
C66 C -0.0388(14) 0.1196(10) -0.1550(10) 0.082(7) Uani 1 1 d . . . .
H66 H -0.0726 0.1043 -0.1908 0.099 Uiso 1 1 calc R . . .
C99 C 0.6977(15) 0.5015(13) 0.3521(13) 0.096(8) Uani 1 1 d . . . .
H99 H 0.7475 0.5257 0.3522 0.115 Uiso 1 1 calc R . . .
C44 C 0.2364(11) 0.7765(13) -0.1705(8) 0.085(8) Uani 1 1 d . . . .
H44A H 0.2228 0.8159 -0.1765 0.127 Uiso 1 1 calc GR . . .
H44B H 0.1934 0.7477 -0.1600 0.127 Uiso 1 1 calc GR . . .
H44C H 0.2492 0.7557 -0.2062 0.127 Uiso 1 1 calc GR . . .
C30 C 0.0305(12) 0.6759(9) 0.4140(9) 0.069(5) Uani 1 1 d . . . .
H30A H 0.0772 0.7025 0.4387 0.103 Uiso 1 1 calc GR . . .
H30B H 0.0115 0.6384 0.4304 0.103 Uiso 1 1 calc GR . . .
H30C H -0.0075 0.7006 0.4118 0.103 Uiso 1 1 calc GR . . .
C65 C 0.0378(12) 0.1398(10) -0.1546(9) 0.073(6) Uani 1 1 d . . . .
H65 H 0.0585 0.1382 -0.1892 0.087 Uiso 1 1 calc R . . .
C101 C 0.5670(15) 0.4671(11) 0.3063(10) 0.084(7) Uani 1 1 d . . . .
H101 H 0.5270 0.4661 0.2765 0.100 Uiso 1 1 calc R . . .
C63 C 0.2152(11) 0.1977(11) -0.1222(8) 0.075(6) Uani 1 1 d . . . .
H63A H 0.2157 0.1570 -0.1462 0.112 Uiso 1 1 calc GR . . .
H63B H 0.2655 0.2178 -0.0993 0.112 Uiso 1 1 calc GR . . .
H63C H 0.2012 0.2260 -0.1473 0.112 Uiso 1 1 calc GR . . .
C70 C 0.1046(12) 0.2057(9) 0.0568(8) 0.061(5) Uani 1 1 d . . . .
H70A H 0.0705 0.1714 0.0704 0.073 Uiso 1 1 calc R . . .
H70B H 0.1546 0.2180 0.0823 0.073 Uiso 1 1 calc R . . .
C104 C 0.2344(12) 0.1851(12) 0.5256(15) 0.095(9) Uani 1 1 d . . . .
H104 H 0.1987 0.1565 0.5408 0.114 Uiso 1 1 calc R . . .
C143 C 0.2481(17) 0.990(2) 0.1764(13) 0.21(3) Uani 1 1 d . . . .
H14O H 0.2545 0.9485 0.1855 0.248 Uiso 1 1 calc R . . .
H14P H 0.2138 0.9808 0.1388 0.248 Uiso 1 1 calc R . . .
C100 C 0.6403(16) 0.4995(13) 0.3066(12) 0.100(9) Uani 1 1 d . . . .
H100 H 0.6521 0.5206 0.2758 0.120 Uiso 1 1 calc R . . .
C148 C 0.1914(16) 1.2776(11) 0.2427(12) 0.103(9) Uani 1 1 d . . . .
H14A H 0.2210 1.3203 0.2395 0.124 Uiso 1 1 calc R . . .
H14B H 0.1374 1.2753 0.2303 0.124 Uiso 1 1 calc R . . .
C145 C 0.2644(18) 1.0092(16) 0.2709(12) 0.127(12) Uani 1 1 d . . . .
H14Q H 0.2482 1.0213 0.3084 0.153 Uiso 1 1 calc R . . .
H14R H 0.2626 0.9632 0.2641 0.153 Uiso 1 1 calc R . . .
C33 C -0.1078(13) 0.5236(12) 0.2678(14) 0.102(9) Uani 1 1 d . . . .
H33 H -0.1551 0.4952 0.2676 0.122 Uiso 1 1 calc R . . .
C144 C 0.3411(17) 1.0476(19) 0.2706(16) 0.19(2) Uani 1 1 d . . . .
H14S H 0.3402 1.0918 0.2674 0.232 Uiso 1 1 calc R . . .
H14T H 0.3753 1.0490 0.3067 0.232 Uiso 1 1 calc R . . .
C149 C 0.2024(18) 1.2720(10) 0.3006(11) 0.104(9) Uani 1 1 d . . . .
H14C H 0.2573 1.2867 0.3160 0.125 Uiso 1 1 calc R . . .
H14D H 0.1773 1.3010 0.3225 0.125 Uiso 1 1 calc R . . .
C140 C 0.3634(16) 0.7501(10) 0.1831(9) 0.089(8) Uani 1 1 d . . . .
H14I H 0.3253 0.7087 0.1703 0.107 Uiso 1 1 calc R . . .
H14J H 0.4122 0.7437 0.1735 0.107 Uiso 1 1 calc R . . .
C106 C 0.2926(11) 0.2154(10) 0.4461(12) 0.083(7) Uani 1 1 d . . . .
H106 H 0.2944 0.2066 0.4059 0.099 Uiso 1 1 calc R . . .
C96 C 0.6179(12) 0.3922(12) 0.4860(9) 0.090(8) Uani 1 1 d . . . .
H96A H 0.6721 0.4080 0.4862 0.134 Uiso 1 1 calc GR . . .
H96B H 0.6063 0.3468 0.4879 0.134 Uiso 1 1 calc GR . . .
H96C H 0.6037 0.4163 0.5195 0.134 Uiso 1 1 calc GR . . .
C34 C -0.0740(15) 0.5178(11) 0.2169(12) 0.092(8) Uani 1 1 d . . . .
H34 H -0.1001 0.4870 0.1834 0.110 Uiso 1 1 calc R . . .
C146 C 0.1979(19) 1.1662(11) 0.2738(11) 0.111(10) Uani 1 1 d . . . .
H14E H 0.1682 1.1236 0.2770 0.134 Uiso 1 1 calc R . . .
H14F H 0.2517 1.1688 0.2875 0.134 Uiso 1 1 calc R . . .
C103 C 0.2855(14) 0.2362(13) 0.5610(11) 0.090(7) Uani 1 1 d . . . .
H103 H 0.2838 0.2448 0.6013 0.108 Uiso 1 1 calc R . . .
C141 C 0.371(2) 0.7686(10) 0.2431(11) 0.120(11) Uani 1 1 d . . . .
H14K H 0.3194 0.7609 0.2528 0.144 Uiso 1 1 calc R . . .
H14L H 0.3962 0.7394 0.2608 0.144 Uiso 1 1 calc R . . .
C102 C 0.3410(12) 0.2766(11) 0.5383(12) 0.080(6) Uani 1 1 d . . . .
H102 H 0.3763 0.3120 0.5633 0.096 Uiso 1 1 calc R . . .
C147 C 0.190(2) 1.1700(12) 0.2151(13) 0.138(13) Uani 1 1 d . . . .
H14G H 0.2182 1.1421 0.1956 0.165 Uiso 1 1 calc R . . .
H14H H 0.1356 1.1526 0.1978 0.165 Uiso 1 1 calc R . . .
C138 C 0.376(2) 0.8551(11) 0.1762(10) 0.154(17) Uani 1 1 d . . . .
H13C H 0.3463 0.8820 0.1593 0.185 Uiso 1 1 calc R . . .
H13D H 0.4262 0.8652 0.1640 0.185 Uiso 1 1 calc R . . .
Cl3 Cl 0.1117(7) 0.7629(6) 0.1812(5) 0.097(4) Uiso 0.5 1 d D P A 2
Cl2 Cl -0.0695(7) 0.6416(8) 0.0359(7) 0.124(5) Uiso 0.5 1 d D P B 1
C26 C 0.2292(9) 0.5814(7) 0.1534(6) 0.040(3) Uani 1 1 d . . . .
C53 C 0.0675(10) 0.6993(13) 0.0138(7) 0.069(11) Uiso 0.5 1 d D P B 1
H53 H 0.0468 0.6841 -0.0261 0.083 Uiso 0.5 1 calc R P B 1
C55 C 0.0242(8) 0.6834(13) 0.0557(8) 0.063(10) Uiso 0.5 1 d DG P B 1
C57 C 0.0544(10) 0.7057(12) 0.1141(7) 0.066(10) Uiso 0.5 1 d DG P B 1
H57 H 0.0248 0.6949 0.1427 0.079 Uiso 0.5 1 calc R P B 1
C59 C 0.1278(10) 0.7438(12) 0.1306(7) 0.062(10) Uiso 0.5 1 d G P B 1
H59 H 0.1484 0.7591 0.1705 0.074 Uiso 0.5 1 calc R P B 1
C60 C 0.1711(9) 0.7597(12) 0.0887(10) 0.050(8) Uiso 0.5 1 d G P B 1
H60 H 0.2213 0.7857 0.1000 0.060 Uiso 0.5 1 calc R P B 1
N7 N 0.1409(10) 0.7374(12) 0.0303(9) 0.052(8) Uiso 0.5 1 d G P B 1
C54 C 0.0043(12) 0.6750(15) 0.0216(8) 0.092(14) Uiso 0.5 1 d . P A 2
H54 H -0.0449 0.6502 0.0037 0.110 Uiso 0.5 1 calc R P A 2
C56 C 0.0199(10) 0.6985(13) 0.0810(8) 0.068(11) Uiso 0.5 1 d DG P A 2
H56 H -0.0187 0.6897 0.1037 0.082 Uiso 0.5 1 calc R P A 2
C58 C 0.0919(11) 0.7347(13) 0.1071(6) 0.073(11) Uiso 0.5 1 d DG P A 2
C61 C 0.1483(10) 0.7474(13) 0.0738(7) 0.053(9) Uiso 0.5 1 d DG P A 2
H61 H 0.1975 0.7722 0.0917 0.063 Uiso 0.5 1 calc R P A 2
N6 N 0.1327(14) 0.7240(14) 0.0144(7) 0.061(9) Uiso 0.5 1 d G P A 2
C52 C 0.0607(15) 0.6877(15) -0.0117(6) 0.098(16) Uiso 0.5 1 d G P A 2
H52 H 0.0501 0.6717 -0.0523 0.117 Uiso 0.5 1 calc R P A 2
O25 O -0.0328(13) 0.5428(9) 0.4735(9) 0.119(7) Uani 1 1 d D . . .
C168 C 0.0282(16) 0.5645(13) 0.5234(12) 0.124(11) Uani 1 1 d D . . .
H16P H 0.0252 0.6057 0.5460 0.149 Uiso 1 1 calc R . . .
H16Q H 0.0778 0.5708 0.5104 0.149 Uiso 1 1 calc R . . .
C167 C -0.020(3) 0.4861(14) 0.4392(15) 0.22(3) Uani 1 1 d D . . .
H16R H 0.0315 0.4955 0.4291 0.261 Uiso 1 1 calc R . . .
H16S H -0.0573 0.4711 0.4030 0.261 Uiso 1 1 calc R . . .
O27 O 0.3561(16) 0.5056(15) -0.0351(12) 0.096(5) Uiso 0.5 1 d D P . .
O26 O 0.4330(16) 0.5233(15) -0.1219(12) 0.096(5) Uiso 0.5 1 d D P . .
C158 C 0.3549(18) 0.496(2) -0.1348(13) 0.096(5) Uiso 0.5 1 d D P . .
H15A H 0.3447 0.4624 -0.1700 0.116 Uiso 0.5 1 calc R P . .
H15B H 0.3302 0.5296 -0.1448 0.116 Uiso 0.5 1 calc R P . .
C161 C 0.4714(18) 0.542(2) -0.0635(14) 0.096(5) Uiso 0.5 1 d D P . .
H16D H 0.4716 0.5864 -0.0477 0.116 Uiso 0.5 1 calc R P . .
H16E H 0.5245 0.5391 -0.0619 0.116 Uiso 0.5 1 calc R P . .
C159 C 0.3188(18) 0.469(2) -0.0914(14) 0.096(5) Uiso 0.5 1 d D P . .
H15C H 0.3215 0.4242 -0.0944 0.116 Uiso 0.5 1 calc R P . .
H15D H 0.2649 0.4698 -0.0971 0.116 Uiso 0.5 1 calc R P . .
C162 C 0.4330(17) 0.499(2) -0.0290(15) 0.096(5) Uiso 0.5 1 d D P . .
H16F H 0.4339 0.4545 -0.0437 0.116 Uiso 0.5 1 calc R P . .
H16G H 0.4577 0.5119 0.0121 0.116 Uiso 0.5 1 calc R P . .
C155 C 0.9024(16) 0.7209(18) 0.3193(14) 0.065(10) Uiso 0.5 1 d D P . .
H15E H 0.9041 0.6758 0.3171 0.079 Uiso 0.5 1 calc R P . .
H15F H 0.9416 0.7473 0.3519 0.079 Uiso 0.5 1 calc R P . .
C156 C 0.781(2) 0.677(2) 0.2841(15) 0.112(18) Uiso 0.5 1 d D P . .
H15G H 0.7900 0.6357 0.2898 0.134 Uiso 0.5 1 calc R P . .
H15H H 0.7277 0.6757 0.2863 0.134 Uiso 0.5 1 calc R P . .
O21 O 0.8291(18) 0.7274(17) 0.3303(13) 0.123(13) Uiso 0.5 1 d D P . .
C157 C 0.795(2) 0.6867(19) 0.2274(13) 0.080(12) Uiso 0.5 1 d D P . .
H15I H 0.8152 0.6516 0.2087 0.097 Uiso 0.5 1 calc R P . .
H15J H 0.7479 0.6866 0.2029 0.097 Uiso 0.5 1 calc R P . .
O22 O 0.850(3) 0.747(2) 0.2334(19) 0.20(2) Uiso 0.5 1 d D P . .
C154 C 0.919(2) 0.740(3) 0.2657(18) 0.16(3) Uiso 0.5 1 d D P . .
H15K H 0.9576 0.7817 0.2744 0.192 Uiso 0.5 1 calc R P . .
H15L H 0.9387 0.7081 0.2426 0.192 Uiso 0.5 1 calc R P . .
O24 O 0.2565(16) 0.7524(13) 0.5875(12) 0.089(5) Uiso 0.5 1 d D P C 2
C152 C 0.6944(19) 1.2555(16) 0.3514(15) 0.075(12) Uiso 0.5 1 d D P D 1
H15M H 0.6706 1.2402 0.3833 0.091 Uiso 0.5 1 calc R P D 1
H15N H 0.7115 1.2205 0.3296 0.091 Uiso 0.5 1 calc R P D 1
C153 C 0.7921(16) 1.3266(17) 0.3235(14) 0.063(10) Uiso 0.5 1 d D P D 1
H15O H 0.8391 1.3611 0.3366 0.076 Uiso 0.5 1 calc R P D 1
H15P H 0.8052 1.2885 0.3033 0.076 Uiso 0.5 1 calc R P D 1
O19 O 0.6735(16) 1.2932(15) 0.2634(11) 0.094(9) Uiso 0.5 1 d D P D 1
O23 O 0.2636(16) 0.6997(15) 0.6855(11) 0.089(5) Uiso 0.5 1 d D P C 2
C151 C 0.6408(17) 1.277(2) 0.3128(15) 0.089(14) Uiso 0.5 1 d D P D 1
H15Q H 0.5935 1.2428 0.2996 0.107 Uiso 0.5 1 calc R P D 1
H15R H 0.6282 1.3149 0.3342 0.107 Uiso 0.5 1 calc R P D 1
C164 C 0.1881(17) 0.729(2) 0.6093(17) 0.089(5) Uiso 0.5 1 d D P C 2
H16H H 0.1457 0.7125 0.5764 0.107 Uiso 0.5 1 calc R P C 2
H16I H 0.1769 0.7653 0.6346 0.107 Uiso 0.5 1 calc R P C 2
O20 O 0.7579(19) 1.3114(19) 0.3740(13) 0.147(16) Uiso 0.5 1 d D P D 1
C163 C 0.1931(17) 0.6792(18) 0.6419(17) 0.089(5) Uiso 0.5 1 d D P C 2
H16J H 0.1930 0.6395 0.6152 0.107 Uiso 0.5 1 calc R P C 2
H16K H 0.1487 0.6702 0.6616 0.107 Uiso 0.5 1 calc R P C 2
C166 C 0.3275(16) 0.715(2) 0.6571(14) 0.089(5) Uiso 0.5 1 d D P C 2
H16L H 0.3587 0.6844 0.6623 0.107 Uiso 0.5 1 calc R P C 2
H16M H 0.3588 0.7582 0.6762 0.107 Uiso 0.5 1 calc R P C 2
C150 C 0.740(2) 1.3466(18) 0.2841(18) 0.118(19) Uiso 0.5 1 d D P D 1
H15S H 0.7643 1.3586 0.2511 0.142 Uiso 0.5 1 calc R P D 1
H15T H 0.7259 1.3841 0.3042 0.142 Uiso 0.5 1 calc R P D 1
C165 C 0.308(2) 0.714(2) 0.5961(14) 0.089(5) Uiso 0.5 1 d D P C 2
H16N H 0.3547 0.7301 0.5805 0.107 Uiso 0.5 1 calc R P C 2
H16O H 0.2851 0.6692 0.5753 0.107 Uiso 0.5 1 calc R P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -4 7 0.0429
-11 8 3 0.0198
-6 11 -9 0.0073
3 7 10 0.0213
-6 3 14 0.0411
5 8 7 0.0164
0 -7 -11 0.0183
-5 -11 5 0.0479
11 -7 -1 0.0469
4 3 12 0.0271
-4 6 -13 0.0052
1 -6 -13 0.0197
3 -13 8 0.0460
10 5 -5 0.0131
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
I1 Pd1 I2 175.30(5) . .
N3 Pd1 I2 91.4(3) . .
N3 Pd1 I1 92.0(3) . .
C1 Pd1 I2 90.1(3) . .
C1 Pd1 I1 86.5(3) . .
C1 Pd1 N3 178.1(5) . .
I12 Pd6 I11 175.71(7) . .
N19 Pd6 I11 92.3(4) . .
N19 Pd6 I12 90.7(4) . .
C110 Pd6 I11 89.2(4) . .
C110 Pd6 I12 87.8(4) . .
C110 Pd6 N19 178.5(6) . .
I6 Pd3 I5 173.14(7) . .
N10 Pd3 I5 92.9(3) . .
N10 Pd3 I6 93.6(3) . .
C29 Pd3 I5 88.4(5) . .
C29 Pd3 I6 85.2(5) . .
C29 Pd3 N10 178.4(6) . .
I7 Pd4 I8 174.68(8) . .
N13 Pd4 I8 91.2(4) . .
N13 Pd4 I7 93.2(4) . .
C62 Pd4 I8 88.2(5) . .
C62 Pd4 I7 87.5(5) . .
C62 Pd4 N13 175.4(6) . .
I4 Pd2 I3 174.23(7) . .
C43 Pd2 I3 85.5(5) . .
C43 Pd2 I4 89.1(5) . .
C43 Pd2 N7 168.3(7) . .
C43 Pd2 N6 176.6(10) . .
N7 Pd2 I3 87.7(7) . .
N7 Pd2 I4 98.0(7) . .
N6 Pd2 I3 96.6(8) . .
N6 Pd2 I4 88.8(8) . .
I9 Pd5 I10 175.86(7) . .
N16 Pd5 I10 91.6(4) . .
N16 Pd5 I9 92.2(4) . .
C95 Pd5 I10 89.1(6) . .
C95 Pd5 I9 87.2(6) . .
C95 Pd5 N16 177.5(7) . .
C10 O3 C9 112.9(11) . .
C11 O4 C16 114.8(11) . .
C1 N1 C8 109.2(11) . .
C1 N1 C9 126.8(11) . .
C8 N1 C9 124.0(11) . .
C26 O6 C37 117.4(13) . .
C25 O5 C28 114.4(12) . .
C1 N2 C3 109.0(11) . .
C1 N2 C2 124.6(11) . .
C3 N2 C2 126.4(12) . .
C82 O10 C94 112.1(12) . .
C89 O12 C109 110.7(11) . .
C112 N17 C111 124.9(13) . .
C112 N17 C110 109.1(14) . .
C110 N17 C111 126.0(13) . .
C40 O1 C42 116.1(12) . .
C71 O8 C70 114.7(12) . .
C81 O9 C93 115.2(14) . .
C137 N10 Pd3 118.9(10) . .
C133 N10 Pd3 123.1(11) . .
C133 N10 C137 118.0(14) . .
C117 N18 C109 125.9(14) . .
C110 N18 C117 109.1(13) . .
C110 N18 C109 125.0(13) . .
C88 O11 C108 117.7(14) . .
C39 O2 C51 118.9(14) . .
C118 N19 Pd6 119.2(9) . .
C122 N19 Pd6 121.4(12) . .
C122 N19 C118 119.3(13) . .
C77 O7 C76 117.0(12) . .
C149 O18 C146 112.1(17) . .
C132 N3 Pd1 120.6(9) . .
C132 N3 C128 118.6(13) . .
C128 N3 Pd1 120.7(10) . .
C43 N5 C50 106.3(12) . .
C43 N5 C42 126.1(14) . .
C42 N5 C50 127.1(14) . .
O3 C10 C11 119.8(11) . .
O3 C10 C15 120.3(13) . .
C15 C10 C11 119.7(13) . .
N1 C1 Pd1 124.1(10) . .
N2 C1 Pd1 128.4(10) . .
N2 C1 N1 107.4(11) . .
C29 N8 C31 112.6(14) . .
C29 N8 C30 125.5(16) . .
C31 N8 C30 121.8(15) . .
N10 C137 H137 119.6 . .
C136 C137 N10 120.8(14) . .
C136 C137 H137 119.6 . .
C138 O14 C140 114(2) . .
C29 N9 C36 110.2(14) . .
C29 N9 C28 123.1(13) . .
C36 N9 C28 126.1(14) . .
N2 C3 C4 130.1(13) . .
C8 C3 N2 107.8(12) . .
C8 C3 C4 122.2(12) . .
N1 C8 C7 131.3(14) . .
C3 C8 N1 106.5(12) . .
C3 C8 C7 122.2(13) . .
C97 N15 C96 121.5(16) . .
C95 N15 C97 111.7(17) . .
C95 N15 C96 126.8(16) . .
N19 C118 H118 118.6 . .
C119 C118 N19 122.9(14) . .
C119 C118 H118 118.6 . .
O1 C40 C39 120.2(14) . .
C41 C40 O1 118.4(14) . .
C41 C40 C39 121.2(15) . .
C24 C18 C17 118.4(13) . .
C19 C18 C24 117.9(15) . .
C19 C18 C17 123.8(14) . .
H23A C23 H23B 107.7 . .
C22 C23 H23A 108.8 . .
C22 C23 H23B 108.8 . .
C14 C23 H23A 108.8 . .
C14 C23 H23B 108.8 . .
C14 C23 C22 113.7(11) . .
C45 N4 C44 122.8(15) . .
C43 N4 C45 109.4(14) . .
C43 N4 C44 127.8(15) . .
C4 C5 H5 118.8 . .
C4 C5 C6 122.3(14) . .
C6 C5 H5 118.8 . .
O7 C76 C71 116.5(13) . .
O7 C76 C75 126.7(14) . .
C75 C76 C71 116.7(15) . .
C123 N13 Pd4 116.1(14) . .
C127 N13 Pd4 123.2(14) . .
C127 N13 C123 120.7(19) . .
C141 O13 C139 110.8(17) . .
C107 N14 C94 127.0(16) . .
C95 N14 C107 109.5(15) . .
C95 N14 C94 123.5(15) . .
O4 C11 C10 114.3(13) . .
O4 C11 C12 128.3(12) . .
C12 C11 C10 117.4(12) . .
C64 N11 C62 110.7(13) . .
C64 N11 C63 125.9(16) . .
C62 N11 C63 123.3(16) . .
N3 C132 H132 119.4 . .
N3 C132 C131 121.2(14) . .
C131 C132 H132 119.4 . .
O3 C9 H9A 110.4 . .
O3 C9 H9B 110.4 . .
N1 C9 O3 106.7(11) . .
N1 C9 H9A 110.4 . .
N1 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
N3 C128 H128 118.5 . .
N3 C128 C129 123.0(15) . .
C129 C128 H128 118.5 . .
C147 O17 C148 112.0(19) . .
C3 C4 H4 122.2 . .
C5 C4 C3 115.7(14) . .
C5 C4 H4 122.2 . .
N18 C117 C116 128.1(16) . .
C112 C117 N18 106.3(14) . .
C112 C117 C116 125.6(14) . .
C18 C24 H24 119.5 . .
C25 C24 C18 121.1(14) . .
C25 C24 H24 119.5 . .
C11 C12 H12 118.2 . .
C11 C12 C13 123.5(15) . .
C13 C12 H12 118.2 . .
C10 C15 H15 119.4 . .
C10 C15 C14 121.1(13) . .
C14 C15 H15 119.5 . .
C62 N12 C69 112.8(14) . .
C62 N12 C70 121.4(16) . .
C69 N12 C70 123.8(14) . .
C132 C131 Cl1 118.7(13) . .
C130 C131 Cl1 121.8(13) . .
C130 C131 C132 119.5(16) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C112 C113 H113 122.2 . .
C114 C113 H113 122.2 . .
C114 C113 C112 115.7(18) . .
O12 C89 C90 119.7(14) . .
O12 C89 C88 121.2(15) . .
C90 C89 C88 119.0(14) . .
C128 C129 H129 121.1 . .
C128 C129 C130 117.9(15) . .
C130 C129 H129 121.1 . .
C89 C90 H90 118.8 . .
C89 C90 C91 122.5(16) . .
C91 C90 H90 118.8 . .
C8 C7 H7 123.1 . .
C6 C7 C8 113.9(14) . .
C6 C7 H7 123.1 . .
O11 C88 C89 114.5(14) . .
O11 C88 C87 127.7(16) . .
C87 C88 C89 117.8(16) . .
C38 C22 C23 117.4(13) . .
C38 C22 C21 120.1(15) . .
C21 C22 C23 122.4(14) . .
C137 C136 H136 119.5 . .
C137 C136 C135 121.0(16) . .
C135 C136 H136 119.5 . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C18 C17 C13 114.0(12) . .
H17A C17 H17B 107.7 . .
C13 C17 H17A 108.8 . .
C13 C17 H17B 108.8 . .
C22 C38 H38 119.2 . .
C39 C38 C22 121.5(15) . .
C39 C38 H38 119.2 . .
C88 C87 H87 118.4 . .
C86 C87 C88 123.2(16) . .
C86 C87 H87 118.4 . .
C79 C84 C83 119.0(15) . .
C79 C84 C85 122.3(16) . .
C83 C84 C85 118.7(16) . .
N19 C122 H122 119.7 . .
N19 C122 C121 120.6(16) . .
C121 C122 H122 119.7 . .
C74 C73 C78 124.6(14) . .
C72 C73 C74 115.8(14) . .
C72 C73 C78 119.5(14) . .
C73 C74 C92 122.0(13) . .
C73 C74 C75 119.7(14) . .
C75 C74 C92 118.4(13) . .
C5 C6 C7 123.7(13) . .
C5 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C15 C14 C23 117.7(13) . .
C13 C14 C23 123.2(14) . .
C13 C14 C15 119.1(12) . .
O8 C71 C76 120.2(13) . .
C72 C71 O8 118.9(12) . .
C72 C71 C76 120.6(13) . .
C80 C81 O9 124.9(16) . .
C80 C81 C82 119.6(17) . .
C82 C81 O9 115.3(16) . .
N17 C111 H11A 109.5 . .
N17 C111 H11B 109.5 . .
N17 C111 H11C 109.5 . .
H11A C111 H11B 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C81 C80 H80 119.4 . .
C81 C80 C79 121.1(16) . .
C79 C80 H80 119.4 . .
C12 C13 C17 116.0(14) . .
C14 C13 C12 119.1(14) . .
C14 C13 C17 124.8(14) . .
O2 C39 C40 115.5(15) . .
O2 C39 C38 126.4(16) . .
C38 C39 C40 118.1(15) . .
C40 C41 H41 119.2 . .
C40 C41 C21 121.6(16) . .
C21 C41 H41 119.2 . .
N17 C112 C117 108.2(12) . .
N17 C112 C113 133.3(16) . .
C117 C112 C113 118.5(16) . .
C45 C50 N5 109.0(13) . .
C45 C50 C49 121.6(14) . .
C49 C50 N5 129.4(14) . .
N17 C110 Pd6 125.2(13) . .
N18 C110 Pd6 127.4(11) . .
N18 C110 N17 107.3(12) . .
O12 C109 N18 105.4(11) . .
O12 C109 H10A 110.7 . .
O12 C109 H10B 110.7 . .
N18 C109 H10A 110.7 . .
N18 C109 H10B 110.7 . .
H10A C109 H10B 108.8 . .
C18 C19 C20 123.4(16) . .
C18 C19 C27 120.1(14) . .
C27 C19 C20 116.4(15) . .
C50 C45 N4 105.6(13) . .
C50 C45 C46 123.5(15) . .
C46 C45 N4 130.9(16) . .
C87 C86 C91 119.3(14) . .
C87 C86 C85 118.7(15) . .
C91 C86 C85 122.0(14) . .
C84 C79 C80 119.0(16) . .
C84 C79 C78 125.1(15) . .
C80 C79 C78 115.8(15) . .
C90 C91 C86 118.2(15) . .
C90 C91 C92 117.9(15) . .
C86 C91 C92 124.0(15) . .
O9 C93 H93A 109.5 . .
O9 C93 H93B 109.5 . .
O9 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C135 C134 Cl4 120.8(13) . .
C135 C134 C133 120.1(15) . .
C133 C134 Cl4 118.9(12) . .
C22 C21 C20 124.5(14) . .
C41 C21 C22 117.4(15) . .
C41 C21 C20 117.9(15) . .
N8 C29 Pd3 128.4(13) . .
N8 C29 N9 105.6(14) . .
N9 C29 Pd3 126.0(12) . .
C74 C92 C91 114.4(12) . .
C74 C92 H92A 108.7 . .
C74 C92 H92B 108.7 . .
C91 C92 H92A 108.7 . .
C91 C92 H92B 108.7 . .
H92A C92 H92B 107.6 . .
O10 C82 C81 121.7(16) . .
O10 C82 C83 118.2(17) . .
C81 C82 C83 120.1(18) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C47 C48 C49 122.0(18) . .
C136 C135 H135 121.1 . .
C134 C135 C136 117.8(15) . .
C134 C135 H135 121.1 . .
N10 C133 C134 122.2(15) . .
N10 C133 H133 118.9 . .
C134 C133 H133 118.9 . .
C45 C46 H46 122.9 . .
C47 C46 C45 114.3(17) . .
C47 C46 H46 122.9 . .
C19 C20 C21 111.8(12) . .
C19 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C21 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
C73 C78 C79 111.8(13) . .
C73 C78 H78A 109.3 . .
C73 C78 H78B 109.3 . .
C79 C78 H78A 109.3 . .
C79 C78 H78B 109.3 . .
H78A C78 H78B 107.9 . .
C106 N16 Pd5 121.6(16) . .
C106 N16 C102 118.3(19) . .
C102 N16 Pd5 120.0(15) . .
C31 C36 N9 107.1(15) . .
C35 C36 N9 129.9(18) . .
C35 C36 C31 123.0(18) . .
N5 C43 Pd2 120.0(11) . .
N4 C43 Pd2 130.3(13) . .
N4 C43 N5 109.6(14) . .
O1 C42 H42 127.8 . .
N5 C42 O1 104.5(12) . .
N5 C42 H42 127.8 . .
C142 O15 C144 100(2) . .
C121 C120 H120 119.5 . .
C121 C120 C119 121.1(16) . .
C119 C120 H120 119.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C24 C25 O5 116.9(14) . .
C24 C25 C26 121.9(15) . .
C26 C25 O5 120.9(14) . .
C145 O16 C143 94(2) . .
N13 C123 H123 120.4 . .
N13 C123 C124 119.1(18) . .
C124 C123 H123 120.4 . .
C50 C49 H49 122.4 . .
C48 C49 C50 115.2(16) . .
C48 C49 H49 122.4 . .
C19 C27 H27 119.2 . .
C26 C27 C19 121.5(14) . .
C26 C27 H27 119.2 . .
O5 C28 N9 106.2(12) . .
O5 C28 H28A 110.5 . .
O5 C28 H28B 110.5 . .
N9 C28 H28A 110.5 . .
N9 C28 H28B 110.5 . .
H28A C28 H28B 108.7 . .
C117 C116 H116 122.1 . .
C115 C116 C117 115.8(17) . .
C115 C116 H116 122.1 . .
C76 C75 C74 122.3(15) . .
C76 C75 H75 118.8 . .
C74 C75 H75 118.8 . .
C73 C72 H72 117.6 . .
C71 C72 C73 124.8(14) . .
C71 C72 H72 117.6 . .
O7 C77 H77A 109.5 . .
O7 C77 H77B 109.5 . .
O7 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C122 C121 Cl7 117.3(14) . .
C120 C121 Cl7 123.2(13) . .
C120 C121 C122 119.4(14) . .
N15 C97 C98 135(2) . .
C107 C97 N15 107.2(16) . .
C107 C97 C98 118(2) . .
C84 C83 H83 119.5 . .
C82 C83 C84 121.0(17) . .
C82 C83 H83 119.5 . .
C123 C124 Cl5 119.3(16) . .
C123 C124 C125 119.5(18) . .
C125 C124 Cl5 121.2(16) . .
C113 C114 H114 117.9 . .
C113 C114 C115 124.1(17) . .
C115 C114 H114 117.9 . .
N11 C64 C69 107.3(17) . .
N11 C64 C65 131.7(16) . .
C69 C64 C65 121.0(19) . .
N11 C62 Pd4 130.4(12) . .
N12 C62 Pd4 125.3(13) . .
N12 C62 N11 104.0(15) . .
C131 C130 C129 119.4(15) . .
C131 C130 H130 120.3 . .
C129 C130 H130 120.3 . .
C36 C31 N8 104.5(15) . .
C32 C31 N8 132(2) . .
C32 C31 C36 123(2) . .
C84 C85 C86 112.0(13) . .
C84 C85 H85A 109.2 . .
C84 C85 H85B 109.2 . .
C86 C85 H85A 109.2 . .
C86 C85 H85B 109.2 . .
H85A C85 H85B 107.9 . .
C69 C68 H68 122.9 . .
C69 C68 C67 114.1(19) . .
C67 C68 H68 122.9 . .
C97 C107 N14 105.8(17) . .
C97 C107 C101 125(2) . .
C101 C107 N14 130(2) . .
O2 C51 H51A 109.5 . .
O2 C51 H51B 109.5 . .
O2 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O10 C94 H94A 110.6 . .
O10 C94 H94B 110.6 . .
N14 C94 O10 105.9(15) . .
N14 C94 H94A 110.6 . .
N14 C94 H94B 110.6 . .
H94A C94 H94B 108.7 . .
C118 C119 C120 116.6(18) . .
C118 C119 H119 121.7 . .
C120 C119 H119 121.7 . .
O13 C139 H13A 108.5 . .
O13 C139 H13B 108.5 . .
O13 C139 C138 114.9(19) . .
H13A C139 H13B 107.5 . .
C138 C139 H13A 108.5 . .
C138 C139 H13B 108.5 . .
C124 C125 H125 120.5 . .
C126 C125 C124 119(2) . .
C126 C125 H125 120.5 . .
N12 C69 C64 104.9(16) . .
C68 C69 N12 130.7(17) . .
C68 C69 C64 124(2) . .
C116 C115 C114 120.2(18) . .
C68 C67 H67 117.8 . .
C68 C67 C66 124(2) . .
C66 C67 H67 117.8 . .
C125 C126 H126 120.2 . .
C125 C126 C127 120(2) . .
C127 C126 H126 120.2 . .
C48 C47 H47 118.3 . .
C46 C47 C48 123.3(16) . .
C46 C47 H47 118.3 . .
C97 C98 H98 120.9 . .
C99 C98 C97 118(2) . .
C99 C98 H98 120.9 . .
C36 C35 H35 122.5 . .
C36 C35 C34 115(2) . .
C34 C35 H35 122.5 . .
C104 C105 Cl6 118.6(19) . .
C104 C105 C106 121(2) . .
C106 C105 Cl6 120(2) . .
N15 C95 Pd5 128.6(15) . .
N15 C95 N14 105.8(15) . .
N14 C95 Pd5 125.5(13) . .
C31 C32 H32 122.6 . .
C33 C32 C31 115(2) . .
C33 C32 H32 122.6 . .
N13 C127 C126 121.9(19) . .
N13 C127 H127 119.1 . .
C126 C127 H127 119.1 . .
O15 C142 H14M 111.0 . .
O15 C142 H14N 111.0 . .
H14M C142 H14N 109.0 . .
C143 C142 O15 104(3) . .
C143 C142 H14M 111.0 . .
C143 C142 H14N 111.0 . .
O11 C108 H10C 109.5 . .
O11 C108 H10D 109.5 . .
O11 C108 H10E 109.5 . .
H10C C108 H10D 109.5 . .
H10C C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
O6 C37 H37A 109.5 . .
O6 C37 H37B 109.5 . .
O6 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C67 C66 H66 119.8 . .
C65 C66 C67 120(2) . .
C65 C66 H66 119.8 . .
C98 C99 H99 118.8 . .
C98 C99 C100 122(2) . .
C100 C99 H99 118.8 . .
N4 C44 H44A 109.5 . .
N4 C44 H44B 109.5 . .
N4 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N8 C30 H30A 109.5 . .
N8 C30 H30B 109.5 . .
N8 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C64 C65 H65 122.1 . .
C66 C65 C64 115.8(18) . .
C66 C65 H65 122.1 . .
C107 C101 H101 121.9 . .
C100 C101 C107 116(2) . .
C100 C101 H101 121.9 . .
N11 C63 H63A 109.5 . .
N11 C63 H63B 109.5 . .
N11 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O8 C70 N12 102.4(13) . .
O8 C70 H70A 111.3 . .
O8 C70 H70B 111.3 . .
N12 C70 H70A 111.3 . .
N12 C70 H70B 111.3 . .
H70A C70 H70B 109.2 . .
C105 C104 H104 121.2 . .
C103 C104 C105 118(2) . .
C103 C104 H104 121.2 . .
O16 C143 H14O 110.2 . .
O16 C143 H14P 110.2 . .
C142 C143 O16 108(3) . .
C142 C143 H14O 110.2 . .
C142 C143 H14P 110.2 . .
H14O C143 H14P 108.5 . .
C99 C100 H100 119.8 . .
C101 C100 C99 120(3) . .
C101 C100 H100 119.8 . .
O17 C148 H14A 108.6 . .
O17 C148 H14B 108.6 . .
H14A C148 H14B 107.6 . .
C149 C148 O17 115(2) . .
C149 C148 H14A 108.6 . .
C149 C148 H14B 108.6 . .
O16 C145 H14Q 110.7 . .
O16 C145 H14R 110.7 . .
H14Q C145 H14R 108.8 . .
C144 C145 O16 105(3) . .
C144 C145 H14Q 110.7 . .
C144 C145 H14R 110.7 . .
C32 C33 H33 118.6 . .
C32 C33 C34 123(2) . .
C34 C33 H33 118.6 . .
O15 C144 C145 106(2) . .
O15 C144 H14S 110.5 . .
O15 C144 H14T 110.5 . .
C145 C144 H14S 110.5 . .
C145 C144 H14T 110.5 . .
H14S C144 H14T 108.6 . .
O18 C149 C148 116(2) . .
O18 C149 H14C 108.4 . .
O18 C149 H14D 108.4 . .
C148 C149 H14C 108.4 . .
C148 C149 H14D 108.4 . .
H14C C149 H14D 107.4 . .
O14 C140 H14I 108.8 . .
O14 C140 H14J 108.8 . .
H14I C140 H14J 107.7 . .
C141 C140 O14 114.0(18) . .
C141 C140 H14I 108.8 . .
C141 C140 H14J 108.8 . .
N16 C106 C105 122(2) . .
N16 C106 H106 118.8 . .
C105 C106 H106 118.8 . .
N15 C96 H96A 109.5 . .
N15 C96 H96B 109.5 . .
N15 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C35 C34 C33 121(2) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
O18 C146 H14E 108.1 . .
O18 C146 H14F 108.1 . .
O18 C146 C147 117(2) . .
H14E C146 H14F 107.3 . .
C147 C146 H14E 108.1 . .
C147 C146 H14F 108.1 . .
C104 C103 H103 119.7 . .
C104 C103 C102 121(3) . .
C102 C103 H103 119.7 . .
O13 C141 C140 120(2) . .
O13 C141 H14K 107.3 . .
O13 C141 H14L 107.3 . .
C140 C141 H14K 107.3 . .
C140 C141 H14L 107.3 . .
H14K C141 H14L 106.9 . .
N16 C102 C103 120(2) . .
N16 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
O17 C147 C146 116(3) . .
O17 C147 H14G 108.2 . .
O17 C147 H14H 108.2 . .
C146 C147 H14G 108.2 . .
C146 C147 H14H 108.2 . .
H14G C147 H14H 107.3 . .
O14 C138 C139 119(2) . .
O14 C138 H13C 107.6 . .
O14 C138 H13D 107.6 . .
C139 C138 H13C 107.6 . .
C139 C138 H13D 107.6 . .
H13C C138 H13D 107.0 . .
O6 C26 C25 117.9(13) . .
O6 C26 C27 124.6(13) . .
C25 C26 C27 117.4(14) . .
C55 C53 H53 120.0 . .
C55 C53 N7 120.0 . .
N7 C53 H53 120.0 . .
C53 C55 Cl2 120.5(9) . .
C57 C55 Cl2 119.3(9) . .
C57 C55 C53 120.0 . .
C55 C57 H57 120.0 . .
C59 C57 C55 120.0 . .
C59 C57 H57 120.0 . .
C57 C59 H59 120.0 . .
C57 C59 C60 120.0 . .
C60 C59 H59 120.0 . .
C59 C60 H60 120.0 . .
C59 C60 N7 120.0 . .
N7 C60 H60 120.0 . .
C53 N7 Pd2 123.1(10) . .
C60 N7 Pd2 116.5(10) . .
C60 N7 C53 120.0 . .
C56 C54 H54 120.0 . .
C56 C54 C52 120.0 . .
C52 C54 H54 120.0 . .
C54 C56 H56 120.0 . .
C58 C56 C54 120.0 . .
C58 C56 H56 120.0 . .
C56 C58 Cl3 120.1(9) . .
C56 C58 C61 120.0 . .
C61 C58 Cl3 119.9(9) . .
C58 C61 H61 120.0 . .
N6 C61 C58 120.0 . .
N6 C61 H61 120.0 . .
C61 N6 Pd2 115.3(11) . .
C61 N6 C52 120.0 . .
C52 N6 Pd2 124.3(11) . .
C54 C52 H52 120.0 . .
N6 C52 C54 120.0 . .
N6 C52 H52 120.0 . .
C167 O25 C168 107(3) . .
O25 C168 H16P 110.1 . .
O25 C168 H16Q 110.1 . .
O25 C168 C167 108(3) . 2_566
H16P C168 H16Q 108.4 . .
C167 C168 H16P 110.1 2_566 .
C167 C168 H16Q 110.1 2_566 .
O25 C167 C168 106(2) . 2_566
O25 C167 H16R 110.4 . .
O25 C167 H16S 110.4 . .
C168 C167 H16R 110.4 2_566 .
C168 C167 H16S 110.4 2_566 .
H16R C167 H16S 108.6 . .
C159 O27 C162 106(2) . .
C158 O26 C161 121(2) . .
O26 C158 H15A 107.8 . .
O26 C158 H15B 107.8 . .
O26 C158 C159 118(2) . .
H15A C158 H15B 107.1 . .
C159 C158 H15A 107.8 . .
C159 C158 H15B 107.8 . .
O26 C161 H16D 109.9 . .
O26 C161 H16E 109.9 . .
O26 C161 C162 109(2) . .
H16D C161 H16E 108.3 . .
C162 C161 H16D 109.9 . .
C162 C161 H16E 109.9 . .
O27 C159 H15C 109.8 . .
O27 C159 H15D 109.8 . .
C158 C159 O27 109(2) . .
C158 C159 H15C 109.8 . .
C158 C159 H15D 109.8 . .
H15C C159 H15D 108.3 . .
O27 C162 C161 106(2) . .
O27 C162 H16F 110.6 . .
O27 C162 H16G 110.6 . .
C161 C162 H16F 110.6 . .
C161 C162 H16G 110.6 . .
H16F C162 H16G 108.7 . .
H15E C155 H15F 108.0 . .
O21 C155 H15E 109.3 . .
O21 C155 H15F 109.3 . .
O21 C155 C154 112(2) . .
C154 C155 H15E 109.3 . .
C154 C155 H15F 109.3 . .
H15G C156 H15H 107.8 . .
O21 C156 H15G 109.0 . .
O21 C156 H15H 109.0 . .
C157 C156 H15G 109.0 . .
C157 C156 H15H 109.0 . .
C157 C156 O21 113(2) . .
C155 O21 C156 100(2) . .
C156 C157 H15I 109.9 . .
C156 C157 H15J 109.9 . .
H15I C157 H15J 108.3 . .
O22 C157 C156 109(2) . .
O22 C157 H15I 109.9 . .
O22 C157 H15J 109.9 . .
C157 O22 C154 106(3) . .
C155 C154 H15K 110.0 . .
C155 C154 H15L 110.0 . .
O22 C154 C155 109(2) . .
O22 C154 H15K 110.0 . .
O22 C154 H15L 110.0 . .
H15K C154 H15L 108.3 . .
C165 O24 C164 111(2) . .
H15M C152 H15N 108.8 . .
C151 C152 H15M 110.6 . .
C151 C152 H15N 110.6 . .
O20 C152 H15M 110.6 . .
O20 C152 H15N 110.6 . .
O20 C152 C151 106(2) . .
H15O C153 H15P 108.1 . .
O20 C153 H15O 109.6 . .
O20 C153 H15P 109.6 . .
C150 C153 H15O 109.6 . .
C150 C153 H15P 109.6 . .
C150 C153 O20 110(2) . .
C151 O19 C150 108(2) . .
C166 O23 C163 110(2) . .
C152 C151 H15Q 109.7 . .
C152 C151 H15R 109.7 . .
O19 C151 C152 110(2) . .
O19 C151 H15Q 109.7 . .
O19 C151 H15R 109.7 . .
H15Q C151 H15R 108.2 . .
O24 C164 H16H 109.0 . .
O24 C164 H16I 109.0 . .
O24 C164 C163 113(2) . .
H16H C164 H16I 107.8 . .
C163 C164 H16H 109.0 . .
C163 C164 H16I 109.0 . .
C152 O20 C153 106(2) . .
O23 C163 H16J 109.7 . .
O23 C163 H16K 109.7 . .
C164 C163 O23 110(2) . .
C164 C163 H16J 109.7 . .
C164 C163 H16K 109.7 . .
H16J C163 H16K 108.2 . .
O23 C166 H16L 108.7 . .
O23 C166 H16M 108.7 . .
O23 C166 C165 114(2) . .
H16L C166 H16M 107.6 . .
C165 C166 H16L 108.7 . .
C165 C166 H16M 108.7 . .
C153 C150 O19 108(2) . .
C153 C150 H15S 110.1 . .
C153 C150 H15T 110.1 . .
O19 C150 H15S 110.1 . .
O19 C150 H15T 110.1 . .
H15S C150 H15T 108.5 . .
O24 C165 C166 109(2) . .
O24 C165 H16N 109.8 . .
O24 C165 H16O 109.8 . .
C166 C165 H16N 109.8 . .
C166 C165 H16O 109.8 . .
H16N C165 H16O 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Pd1 2.6113(13) .
I11 Pd6 2.6134(15) .
I1 Pd1 2.5951(14) .
Pd1 N3 2.123(12) .
Pd1 C1 1.969(13) .
Pd6 I12 2.5823(16) .
Pd6 N19 2.110(12) .
Pd6 C110 1.973(15) .
I8 Pd4 2.6184(18) .
Pd3 I5 2.6037(17) .
Pd3 I6 2.5986(16) .
Pd3 N10 2.118(14) .
Pd3 C29 1.937(17) .
I3 Pd2 2.624(2) .
I10 Pd5 2.6160(19) .
Pd4 I7 2.5904(19) .
Pd4 N13 2.121(18) .
Pd4 C62 1.940(17) .
Pd2 I4 2.585(2) .
Pd2 C43 1.968(16) .
Pd2 N7 2.139(15) .
Pd2 N6 2.033(18) .
Pd5 I9 2.588(2) .
Pd5 N16 2.092(16) .
Pd5 C95 1.942(18) .
Cl4 C134 1.738(15) .
Cl1 C131 1.745(17) .
Cl7 C121 1.715(15) .
Cl5 C124 1.724(18) .
Cl6 C105 1.72(2) .
O3 C10 1.369(17) .
O3 C9 1.431(16) .
O4 C11 1.343(16) .
O4 C16 1.441(17) .
N1 C1 1.374(16) .
N1 C8 1.398(17) .
N1 C9 1.421(18) .
O6 C37 1.45(2) .
O6 C26 1.356(18) .
O5 C25 1.392(19) .
O5 C28 1.418(17) .
N2 C1 1.323(17) .
N2 C3 1.419(16) .
N2 C2 1.450(18) .
O10 C82 1.38(2) .
O10 C94 1.46(2) .
O12 C89 1.364(17) .
O12 C109 1.438(16) .
N17 C111 1.46(2) .
N17 C112 1.35(2) .
N17 C110 1.361(18) .
O1 C40 1.392(19) .
O1 C42 1.46(2) .
O8 C71 1.392(17) .
O8 C70 1.43(2) .
O9 C81 1.40(2) .
O9 C93 1.43(2) .
N10 C137 1.364(19) .
N10 C133 1.351(19) .
N18 C117 1.380(19) .
N18 C110 1.36(2) .
N18 C109 1.442(19) .
O11 C88 1.37(2) .
O11 C108 1.44(2) .
O2 C39 1.379(19) .
O2 C51 1.38(2) .
N19 C118 1.36(2) .
N19 C122 1.331(19) .
O7 C76 1.363(19) .
O7 C77 1.357(18) .
O18 C149 1.37(2) .
O18 C146 1.39(3) .
N3 C132 1.326(19) .
N3 C128 1.332(18) .
N5 C50 1.414(19) .
N5 C43 1.36(2) .
N5 C42 1.40(2) .
C10 C11 1.437(19) .
C10 C15 1.375(19) .
N8 C29 1.33(2) .
N8 C31 1.42(2) .
N8 C30 1.49(2) .
C137 H137 0.9500 .
C137 C136 1.36(2) .
O14 C140 1.40(2) .
O14 C138 1.34(3) .
N9 C29 1.37(2) .
N9 C36 1.41(2) .
N9 C28 1.43(2) .
C3 C8 1.34(2) .
C3 C4 1.434(19) .
C8 C7 1.414(19) .
N15 C97 1.38(2) .
N15 C95 1.33(2) .
N15 C96 1.47(2) .
C118 H118 0.9500 .
C118 C119 1.36(2) .
C40 C39 1.40(2) .
C40 C41 1.37(2) .
C18 C24 1.42(2) .
C18 C17 1.50(2) .
C18 C19 1.40(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C22 1.53(2) .
C23 C14 1.499(19) .
N4 C45 1.421(15) .
N4 C43 1.32(2) .
N4 C44 1.45(2) .
C5 H5 0.9500 .
C5 C4 1.335(19) .
C5 C6 1.37(2) .
C76 C71 1.41(2) .
C76 C75 1.38(2) .
N13 C123 1.35(2) .
N13 C127 1.33(2) .
O13 C139 1.43(3) .
O13 C141 1.37(2) .
N14 C107 1.41(2) .
N14 C94 1.42(2) .
N14 C95 1.37(2) .
C11 C12 1.38(2) .
N11 C64 1.37(2) .
N11 C62 1.38(2) .
N11 C63 1.47(2) .
C132 H132 0.9500 .
C132 C131 1.38(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C128 H128 0.9500 .
C128 C129 1.36(2) .
O17 C148 1.46(3) .
O17 C147 1.36(3) .
C4 H4 0.9500 .
C117 C112 1.38(2) .
C117 C116 1.41(2) .
C24 H24 0.9500 .
C24 C25 1.39(2) .
C12 H12 0.9500 .
C12 C13 1.40(2) .
C15 H15 0.9500 .
C15 C14 1.43(2) .
N12 C62 1.36(2) .
N12 C69 1.37(2) .
N12 C70 1.50(2) .
C131 C130 1.35(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C113 H113 0.9500 .
C113 C112 1.43(2) .
C113 C114 1.40(3) .
C89 C90 1.38(2) .
C89 C88 1.41(2) .
C129 H129 0.9500 .
C129 C130 1.38(2) .
C90 H90 0.9500 .
C90 C91 1.40(2) .
C7 H7 0.9500 .
C7 C6 1.39(2) .
C88 C87 1.39(2) .
C22 C38 1.39(2) .
C22 C21 1.42(2) .
C136 H136 0.9500 .
C136 C135 1.39(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C13 1.52(2) .
C38 H38 0.9500 .
C38 C39 1.39(2) .
C87 H87 0.9500 .
C87 C86 1.36(2) .
C84 C79 1.38(2) .
C84 C83 1.40(2) .
C84 C85 1.52(2) .
C122 H122 0.9500 .
C122 C121 1.41(2) .
C73 C74 1.40(2) .
C73 C78 1.50(2) .
C73 C72 1.39(2) .
C74 C92 1.53(2) .
C74 C75 1.40(2) .
C6 H6 0.9500 .
C14 C13 1.38(2) .
C71 C72 1.31(2) .
C81 C80 1.37(2) .
C81 C82 1.38(3) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C80 H80 0.9500 .
C80 C79 1.42(2) .
C41 H41 0.9500 .
C41 C21 1.40(2) .
C50 C45 1.35(2) .
C50 C49 1.41(2) .
C109 H10A 0.9900 .
C109 H10B 0.9900 .
C19 C20 1.50(2) .
C19 C27 1.41(2) .
C45 C46 1.40(2) .
C86 C91 1.40(2) .
C86 C85 1.54(2) .
C79 C78 1.51(2) .
C91 C92 1.54(2) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C134 C135 1.36(2) .
C134 C133 1.37(2) .
C21 C20 1.52(2) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C82 C83 1.39(2) .
C48 H48 0.9500 .
C48 C49 1.39(2) .
C48 C47 1.38(3) .
C135 H135 0.9500 .
C133 H133 0.9500 .
C46 H46 0.9500 .
C46 C47 1.37(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
N16 C106 1.33(3) .
N16 C102 1.38(3) .
C36 C31 1.38(3) .
C36 C35 1.35(2) .
C42 H42 0.9500 .
O15 C142 1.45(3) .
O15 C144 1.47(3) .
C120 H120 0.9500 .
C120 C121 1.33(2) .
C120 C119 1.42(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C25 C26 1.39(2) .
O16 C143 1.51(3) .
O16 C145 1.48(3) .
C123 H123 0.9500 .
C123 C124 1.39(3) .
C49 H49 0.9500 .
C27 H27 0.9500 .
C27 C26 1.41(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C116 H116 0.9500 .
C116 C115 1.37(3) .
C75 H75 0.9500 .
C72 H72 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C97 C107 1.36(3) .
C97 C98 1.43(3) .
C83 H83 0.9500 .
C124 C125 1.40(3) .
C114 H114 0.9500 .
C114 C115 1.40(3) .
C64 C69 1.39(2) .
C64 C65 1.40(3) .
C130 H130 0.9500 .
C31 C32 1.36(3) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C68 H68 0.9500 .
C68 C69 1.35(3) .
C68 C67 1.37(3) .
C107 C101 1.38(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C119 H119 0.9500 .
C139 H13A 0.9900 .
C139 H13B 0.9900 .
C139 C138 1.44(3) .
C125 H125 0.9500 .
C125 C126 1.34(3) .
C67 H67 0.9500 .
C67 C66 1.41(3) .
C126 H126 0.9500 .
C126 C127 1.37(3) .
C47 H47 0.9500 .
C98 H98 0.9500 .
C98 C99 1.34(3) .
C35 H35 0.9500 .
C35 C34 1.39(3) .
C105 C104 1.37(3) .
C105 C106 1.39(3) .
C32 H32 0.9500 .
C32 C33 1.35(3) .
C127 H127 0.9500 .
C142 H14M 0.9900 .
C142 H14N 0.9900 .
C142 C143 1.35(4) .
C108 H10C 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C66 H66 0.9500 .
C66 C65 1.38(3) .
C99 H99 0.9500 .
C99 C100 1.40(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C65 H65 0.9500 .
C101 H101 0.9500 .
C101 C100 1.38(3) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C104 H104 0.9500 .
C104 C103 1.37(3) .
C143 H14O 0.9900 .
C143 H14P 0.9900 .
C100 H100 0.9500 .
C148 H14A 0.9900 .
C148 H14B 0.9900 .
C148 C149 1.39(3) .
C145 H14Q 0.9900 .
C145 H14R 0.9900 .
C145 C144 1.47(4) .
C33 H33 0.9500 .
C33 C34 1.43(4) .
C144 H14S 0.9900 .
C144 H14T 0.9900 .
C149 H14C 0.9900 .
C149 H14D 0.9900 .
C140 H14I 0.9900 .
C140 H14J 0.9900 .
C140 C141 1.40(3) .
C106 H106 0.9500 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C34 H34 0.9500 .
C146 H14E 0.9900 .
C146 H14F 0.9900 .
C146 C147 1.40(3) .
C103 H103 0.9500 .
C103 C102 1.42(3) .
C141 H14K 0.9900 .
C141 H14L 0.9900 .
C102 H102 0.9500 .
C147 H14G 0.9900 .
C147 H14H 0.9900 .
C138 H13C 0.9900 .
C138 H13D 0.9900 .
Cl3 C58 1.729(8) .
Cl2 C55 1.727(8) .
C53 H53 0.9500 .
C53 C55 1.3900 .
C53 N7 1.3900 .
C55 C57 1.3900 .
C57 H57 0.9500 .
C57 C59 1.3900 .
C59 H59 0.9500 .
C59 C60 1.3900 .
C60 H60 0.9500 .
C60 N7 1.3900 .
C54 H54 0.9500 .
C54 C56 1.3900 .
C54 C52 1.3900 .
C56 H56 0.9500 .
C56 C58 1.3900 .
C58 C61 1.3900 .
C61 H61 0.9500 .
C61 N6 1.3900 .
N6 C52 1.3900 .
C52 H52 0.9500 .
O25 C168 1.461(10) .
O25 C167 1.458(10) .
C168 H16P 0.9900 .
C168 H16Q 0.9900 .
C168 C167 1.52(4) 2_566
C167 C168 1.52(4) 2_566
C167 H16R 0.9900 .
C167 H16S 0.9900 .
O27 C159 1.439(19) .
O27 C162 1.448(19) .
O26 C158 1.400(18) .
O26 C161 1.426(18) .
C158 H15A 0.9900 .
C158 H15B 0.9900 .
C158 C159 1.434(19) .
C161 H16D 0.9900 .
C161 H16E 0.9900 .
C161 C162 1.463(19) .
C159 H15C 0.9900 .
C159 H15D 0.9900 .
C162 H16F 0.9900 .
C162 H16G 0.9900 .
C155 H15E 0.9900 .
C155 H15F 0.9900 .
C155 O21 1.443(19) .
C155 C154 1.454(19) .
C156 H15G 0.9900 .
C156 H15H 0.9900 .
C156 O21 1.453(19) .
C156 C157 1.441(19) .
C157 H15I 0.9900 .
C157 H15J 0.9900 .
C157 O22 1.438(19) .
O22 C154 1.451(19) .
C154 H15K 0.9900 .
C154 H15L 0.9900 .
O24 C164 1.441(18) .
O24 C165 1.434(19) .
C152 H15M 0.9900 .
C152 H15N 0.9900 .
C152 C151 1.472(19) .
C152 O20 1.462(19) .
C153 H15O 0.9900 .
C153 H15P 0.9900 .
C153 O20 1.474(19) .
C153 C150 1.441(19) .
O19 C151 1.444(19) .
O19 C150 1.462(19) .
O23 C163 1.486(19) .
O23 C166 1.432(18) .
C151 H15Q 0.9900 .
C151 H15R 0.9900 .
C164 H16H 0.9900 .
C164 H16I 0.9900 .
C164 C163 1.455(19) .
C163 H16J 0.9900 .
C163 H16K 0.9900 .
C166 H16L 0.9900 .
C166 H16M 0.9900 .
C166 C165 1.441(19) .
C150 H15S 0.9900 .
C150 H15T 0.9900 .
C165 H16N 0.9900 .
C165 H16O 0.9900 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9996 -3.9995 6.9998 0.1327 -0.4153 -0.8999
-10.9996 8.0005 2.9992 -0.5531 0.0925 -0.8275
-5.9991 11.0003 -9.0005 -0.4125 0.8173 -0.3866
2.9988 6.9996 9.9994 -0.8305 -0.4510 0.3849
-6.0007 3.0001 13.9993 -0.6090 -0.6997 -0.4369
4.9988 7.9995 6.9994 -0.8189 -0.2703 0.5634
0.0011 -6.9998 -10.9993 0.8374 0.4848 -0.1289
-4.9997 -10.9997 5.0004 0.6358 -0.4951 -0.5730
10.9994 -7.0005 -0.9993 0.4195 -0.1868 0.8471
3.9986 2.9996 11.9996 -0.6292 -0.6645 0.4201
-4.0036 6.0564 -13.0365 0.0410 0.9262 -0.2954
1.0011 -5.9998 -12.9993 0.8251 0.6154 -0.0340
2.9995 -13.0001 8.0006 0.6078 -0.7792 0.0969
9.9994 4.9994 -4.9999 -0.2663 0.3211 0.9195
