#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:37:14 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303764 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719639.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_7719639
loop_
_publ_author_name
'de Montmollin, Jean'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 Wide variability in the stability of
 Pd₆Lₓ-type coordination cages.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15773
_journal_page_last               15779
_journal_paper_doi               10.1039/d5dt02223a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C216 H120 N24 Pd6, 8(B F4), 6(C2 H3 N), 4[B F4], 22[C2H3N]'
_chemical_formula_sum            'C272 H204 B12 F48 N52 Pd6'
_chemical_formula_weight         5533.74
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.0875(7)
_cell_angle_beta                 91.7048(7)
_cell_angle_gamma                99.1616(7)
_cell_formula_units_Z            2
_cell_length_a                   20.84690(17)
_cell_length_b                   21.52588(19)
_cell_length_c                   38.1140(3)
_cell_measurement_reflns_used    71998
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.2530
_cell_measurement_theta_min      2.1220
_cell_volume                     16475.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.102a 64-bit (release 28-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 108.00   0.50    2.50    --   66.04  15.00 150.00  144
  2  ω     28.00  63.00   0.50    2.50    --   66.04 -95.00 150.00   70
  3  ω     30.00  63.00   0.50    2.50    --   66.04 -95.00  90.00   66
  4  ω     30.00  59.00   0.50    2.50    --   66.04 -95.00-120.00   58
  5  ω     29.00  71.00   0.50    2.50    --   66.04 -95.00-180.00   84
  6  ω     30.00 103.00   0.50    2.50    --   66.04   0.00-120.00  146
  7  ω     37.00  64.00   0.50    2.50    --   66.04 -95.00   0.00   54
  8  ω     36.00 104.00   0.50    2.50    --   66.04  15.00 -60.00  136
  9  ω    -93.00 -66.00   0.50    2.50    --  -66.76 125.00   0.00   54
 10  ω    -92.00 -26.00   0.50    2.50    --  -66.76 125.00  90.00  132
 11  ω    -58.00 -33.00   0.50    2.50    --  -66.76 125.00   0.00   50
 12  ω   -109.00 -40.00   0.50    2.50    --  -66.76 -15.00 -90.00  138
 13  ω    -71.00 -35.00   0.50    2.50    --  -66.76   0.00 -30.00   72
 14  ω    -95.00 -51.00   0.50    2.50    --  -69.34 125.00 150.00   88
 15  ω    -96.00 -47.00   0.50    2.50    --  -69.34 125.00 -60.00   98
 16  ω    -96.00 -35.00   0.50    2.50    --  -69.34 125.00-120.00  122
 17  ω    -71.00 -34.00   0.50    2.50    --  -69.34   0.00 -60.00   74
 18  ω     47.00  78.00   0.50    2.50    --   69.57 -95.00 -90.00   62
 19  ω     39.00  72.00   0.50    2.50    --   69.57 -95.00-120.00   66
 20  ω     38.00 114.00   0.50    2.50    --   69.57  15.00 -90.00  152
 21  ω     51.00 103.00   0.50    2.50    --   69.57   0.00-180.00  104
 22  ω   -121.00 -38.00   0.50    2.50    --  -74.00 155.00 -45.16  166
 23  ω    -80.00 -37.00   0.50    2.50    --  -74.82 144.00-130.48   86
 24  ω   -108.00 -82.00   0.50    2.50    --  -74.82 135.00-158.30   52
 25  ω    -78.00 -40.00   0.50    2.50    --  -74.82 140.00  35.08   76
 26  ω   -112.00 -86.00   0.50    2.50    --  -74.82 140.00  35.08   52
 27  ω    -69.00 -44.00   0.50    2.50    --  -74.82 135.00-158.30   50
 28  ω   -110.00 -33.00   0.50    2.50    --  -74.82 138.00 120.47  154
 29  ω   -114.00 -88.00   0.50    2.50    --  -74.82 144.00-130.48   52
 30  ω     73.00 103.00   0.50    2.50    --   77.93-125.00-180.00   60
 31  ω     48.00  73.00   0.50    2.50    --   77.93-125.00 -60.00   50
 32  ω     41.00 105.00   0.50    2.50    --   77.93-125.00 120.00  128
 33  ω     80.00 105.00   0.50    2.50    --   77.93-125.00  60.00   50
 34  ω     36.00  66.00   0.50    2.50    --   77.93-125.00  60.00   60
 35  ω     80.00 105.00   0.50    2.50    --   77.93-125.00  90.00   50
 36  ω     39.00  64.00   0.50    2.50    --   77.93-125.00  90.00   50
 37  ω     66.00  92.00   0.50    2.50    --   77.93  15.00-180.00   52
 38  ω     80.00 105.00   0.50    2.50    --   77.93-125.00 150.00   50
 39  ω     80.00 105.00   0.50    2.50    --   77.93-125.00-120.00   50
 40  ω     43.00 103.00   0.50    2.50    --   77.93   0.00 -30.00  120
 41  ω     80.00 105.00   0.50    2.50    --   77.93-125.00-150.00   50
 42  ω     41.00  67.00   0.50    2.50    --   77.93 -95.00 -30.00   52
 43  ω     80.00 105.00   0.50    2.50    --   77.93-125.00 -30.00   50
 44  ω     60.00  95.00   0.50    2.50    --   77.93  15.00-150.00   70
 45  ω     45.00  70.00   0.50    2.50    --   77.93-125.00 -30.00   50
 46  ω     41.00  66.00   0.50    2.50    --   77.93 -95.00 120.00   50
 47  ω     80.00 105.00   0.50    2.50    --   77.93-125.00   0.00   50
 48  ω     62.00 121.00   0.50    2.50    --   77.93  15.00  30.00  118
 49  ω     53.00  94.00   0.50    2.50    --   77.93  15.00 -90.00   82
 50  ω     78.00 103.00   0.50    2.50    --   77.93  15.00  60.00   50
 51  ω     80.00 105.00   0.50    2.50    --   77.93-125.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0553632000
_diffrn_orient_matrix_UB_12      0.0009391000
_diffrn_orient_matrix_UB_13      0.0258938000
_diffrn_orient_matrix_UB_21      0.0171321000
_diffrn_orient_matrix_UB_22      0.0740342000
_diffrn_orient_matrix_UB_23      0.0110447000
_diffrn_orient_matrix_UB_31      -0.0476291000
_diffrn_orient_matrix_UB_32      0.0057397000
_diffrn_orient_matrix_UB_33      -0.0303898000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            295421
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.826
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.103a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             5608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.860
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2403
_refine_ls_number_reflns         64878
_refine_ls_number_restraints     4503
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1799P)²+15.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.2919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42105
_reflns_number_total             64878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02223a2.cif
_cod_data_source_block           jm-513
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719637--7719640.cif.
;
_cod_database_code               7719639
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_usercomment     'CD3CN, iPr2O'
_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   0.969
_shelx_estimated_absorpt_t_min   0.584
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B8-F31 = B8-F29 = B8-F30 = B8-F32
 1.42 with sigma of 0.02
 B9-F34 = B9-F36 = B9-F35 = B9-F33
 1.42 with sigma of 0.02
 C242-C241
 1.46 with sigma of 0.02
 B7-F26 = B7-F27 = B7-F28 = B7-F25
 1.42 with sigma of 0.02
 B5-F17 = B5-F18 = B5-F19 = B5-F20
 1.42 with sigma of 0.02
 B6-F23 = B6-F21 = B6-F22 = B6-F24
 1.42 with sigma of 0.02
 B4-F16 = B4-F14 = B4-F15 = B4-F13
 1.42 with sigma of 0.02
 N45-C238
 1.14 with sigma of 0.02
 C238-C237
 1.46 with sigma of 0.02
 N39-C255
 1.14 with sigma of 0.02
 C255-C256
 1.46 with sigma of 0.02
 N35-C234
 1.14 with sigma of 0.02
 C234-C233
 1.46 with sigma of 0.02
 N40-C242
 1.14 with sigma of 0.02
 N44-C235
 1.14 with sigma of 0.02
 C235-C236
 1.46 with sigma of 0.02
 B2-F6 = B2-F7 = B2-F8 = B2-F5
 1.42 with sigma of 0.02
 B3-F12 = B3-F11 = B3-F9 = B3-F10
 1.42 with sigma of 0.02
 B1-F3 = B1-F4 = B1-F1 = B1-F2
 1.42 with sigma of 0.02
 N43-C240
 1.14 with sigma of 0.02
 C240-C239
 1.46 with sigma of 0.02
 N40-C241
 2.59 with sigma of 0.04
 N45-C237
 2.59 with sigma of 0.04
 N39-C256
 2.59 with sigma of 0.04
 N35-C233
 2.59 with sigma of 0.04
 N44-C236
 2.59 with sigma of 0.04
 N43-C239
 2.59 with sigma of 0.04
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F23-F21 \\sim F23-F22 \\sim F23-F24 \\sim F21-F22 \\sim F21-F24 \\sim F22-F24
 with sigma of 0.04
 B6-F23 \\sim B6-F21 \\sim B6-F22 \\sim B6-F24
 with sigma of 0.02
 F17-F18 \\sim F17-F19 \\sim F17-F20 \\sim F18-F19 \\sim F18-F20 \\sim F19-F20
 with sigma of 0.04
 B5-F17 \\sim B5-F18 \\sim B5-F19 \\sim B5-F20
 with sigma of 0.02
 F16-F14 \\sim F16-F15 \\sim F16-F13 \\sim F14-F15 \\sim F14-F13 \\sim F15-F13
 with sigma of 0.04
 B4-F16 \\sim B4-F14 \\sim B4-F15 \\sim B4-F13
 with sigma of 0.02
 F26-F27 \\sim F26-F28 \\sim F26-F25 \\sim F27-F28 \\sim F27-F25 \\sim F28-F25
 with sigma of 0.04
 B7-F26 \\sim B7-F27 \\sim B7-F28 \\sim B7-F25
 with sigma of 0.02
 F31-F29 \\sim F31-F30 \\sim F31-F32 \\sim F29-F30 \\sim F29-F32 \\sim F30-F32
 with sigma of 0.04
 B8-F31 \\sim B8-F29 \\sim B8-F30 \\sim B8-F32
 with sigma of 0.02
 F34-F36 \\sim F34-F35 \\sim F34-F33 \\sim F36-F35 \\sim F36-F33 \\sim F35-F33
 with sigma of 0.04
 B9-F34 \\sim B9-F36 \\sim B9-F35 \\sim B9-F33
 with sigma of 0.02
 F12-F11 \\sim F12-F9 \\sim F12-F10 \\sim F11-F9 \\sim F11-F10 \\sim F9-F10
 with sigma of 0.04
 B3-F12 \\sim B3-F11 \\sim B3-F9 \\sim B3-F10
 with sigma of 0.02
 F3-F4 \\sim F3-F1 \\sim F3-F2 \\sim F4-F1 \\sim F4-F2 \\sim F1-F2
 with sigma of 0.04
 B1-F3 \\sim B1-F4 \\sim B1-F1 \\sim B1-F2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) B1(0.5) F21(0.5) F22(0.5) F23(0.5)
 F24(0.5) B6(0.5)
6.a Me refined with riding coordinates:
 C241(H24A,H24B,H24C)
6.b Aromatic/amide H refined with riding coordinates:
 C159(H159), C160(H160), C161(H161), C158(H158), C184(H184), C186(H186),
 C187(H187), C188(H188), C179(H179), C180(H180), C181(H181), C178(H178),
 C78(H78), C79(H79), C80(H80), C77(H77), C99(H99), C97(H97), C98(H98),
 C189(H189), C3(H3), C2(H2), C1(H1), C5(H5), C9(H9), C13(H13), C11(H11),
 C18(H18), C16(H16), C20(H20), C19(H19), C25(H25), C24(H24), C27(H27), C26(H26),
  C28(H28), C30(H30), C31(H31), C32(H32), C36(H36), C40(H40), C38(H38),
 C45(H45), C107(H107), C46(H46), C44(H44), C50(H50), C51(H51), C52(H52),
 C53(H53), C58(H58), C54(H54), C55(H55), C56(H56), C66(H66), C64(H64), C62(H62),
  C70(H70), C71(H71), C72(H72), C73(H73), C83(H83), C85(H85), C81(H81),
 C82(H82), C89(H89), C93(H93), C91(H91), C106(H106), C105(H105), C104(H104),
 C103(H103), C110(H110), C111(H111), C112(H112), C108(H108), C116(H116),
 C118(H118), C120(H120), C125(H125), C124(H124), C127(H127), C126(H126),
 C134(H134), C133(H133), C132(H132), C131(H131), C139(H139), C135(H135),
 C136(H136), C137(H137), C143(H143), C147(H147), C145(H145), C152(H152),
 C151(H151), C154(H154), C153(H153), C162(H162), C163(H163), C164(H164),
 C165(H165), C174(H174), C172(H172), C170(H170), C191(H191), C193(H193),
 C216(H216), C190(H190), C201(H201), C199(H199), C198(H198), C208(H208),
 C207(H207), C206(H206), C205(H205), C215(H215), C214(H214), C213(H213),
 C212(H212)
6.c Fitted hexagon refined as free rotating group:
 N13(C159,C160,C161,C157,C158), N14(C184,C185,C186,C187,C188), N17(C179,C180,
 C181,C177,C178), N18(C78,C79,C80,C76,C77), N19(C99,C96,C97,C98,C189), C3(C2,C1,
 N1,C5,C4), C9(C8,C13,C12,C11,C10), C18(C17,C16,N5,C20,C19), C25(N24,C24,C23,
 C27,C26), C28(C29,C30,C31,C32,N2), C36(C35,C40,C39,C38,C37), C45(C107,C46,C43,
 C44,N6), C49(C50,N9,C51,C52,C53), C57(C58,N3,C54,C55,C56), C61(C66,C65,C64,C63,
 C62), C69(C70,N10,C71,C72,C73), C83(C84,C85,N4,C81,C82), C90(C89,C88,C93,C92,
 C91), C106(C105,C104,N21,C103,C102), C109(C110,C111,C112,N7,C108), C116(C117,
 C118,C119,C120,C115), C125(N23,C124,C123,C127,C126), C130(C134,C133,C132,N16,
 C131), C138(C139,N12,C135,C136,C137), C143(C142,C147,C146,C145,C144), C152(N8,
 C151,C150,C154,C153), C166(C162,N11,C163,C164,C165), C169(C174,C173,C172,C171,
 C170), C191(C192,C193,N20,C216,C190), C196(C201,C200,C199,C197,C198),
 C204(C208,C207,C206,N15,C205), C211(C215,C214,C213,N22,C212)
6.d Idealised Me refined as rotating group:
 C233(H23A,H23B,H23C), C256(H25A,H25B,H25C), C239(H23D,H23E,H23F), C236(H23G,
 H23H,H23I), C237(H23J,H23K,H23L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1300 electrons were 
found in a volume of 7715Å³ in 1 void per unit cell. 
This is consistent with the presence of 
22[C2H3N] per Asymmetric Unit 
which account for 968 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.323
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
Pd1 Pd 0.07490(3) 0.73310(3) 0.96682(2) 0.09013(18) Uani 1 1 d . U . . .
Pd2 Pd 0.08238(2) 0.75973(2) 0.58851(2) 0.05260(11) Uani 1 1 d . . . . .
Pd3 Pd 0.68812(2) 0.78441(2) 0.80221(2) 0.06932(14) Uani 1 1 d . . . . .
Pd4 Pd 0.43497(2) 0.21350(2) 0.51926(2) 0.06550(13) Uani 1 1 d . . . . .
Pd5 Pd 0.43266(4) 0.19198(3) 0.89021(2) 0.1182(3) Uani 1 1 d . U . . .
Pd6 Pd -0.17315(2) 0.14263(2) 0.70177(2) 0.05787(12) Uani 1 1 d . . . . .
N13 N 0.42163(17) 0.28882(13) 0.49806(10) 0.0670(10) Uani 1 1 d G U . . .
C159 C 0.39437(19) 0.27758(13) 0.46311(10) 0.0693(11) Uani 1 1 d G U . . .
H159 H 0.385991 0.235021 0.448767 0.083 Uiso 1 1 calc R U . . .
C160 C 0.37938(19) 0.32862(18) 0.44916(8) 0.0716(12) Uani 1 1 d G U . . .
H160 H 0.360745 0.320947 0.425273 0.086 Uiso 1 1 calc R U . . .
C161 C 0.39164(19) 0.39090(15) 0.47015(11) 0.0696(11) Uani 1 1 d G U . . .
H161 H 0.381392 0.425785 0.460615 0.084 Uiso 1 1 calc R U . . .
C157 C 0.41890(19) 0.40213(12) 0.50510(10) 0.0674(10) Uani 1 1 d G U . . .
C158 C 0.43390(18) 0.35109(16) 0.51906(8) 0.0670(11) Uani 1 1 d G U . . .
H158 H 0.452531 0.358771 0.542944 0.080 Uiso 1 1 calc R U . . .
N14 N 0.52802(14) 0.25558(17) 0.53368(12) 0.0766(11) Uani 1 1 d G U . . .
C184 C 0.54837(19) 0.27491(19) 0.56995(11) 0.0798(12) Uani 1 1 d G U . . .
H184 H 0.519285 0.265710 0.587620 0.096 Uiso 1 1 calc R U . . .
C185 C 0.6113(2) 0.3077(2) 0.58036(11) 0.0864(12) Uani 1 1 d G U . . .
C186 C 0.65382(15) 0.3212(2) 0.55450(14) 0.0918(14) Uani 1 1 d G U . . .
H186 H 0.696811 0.343563 0.561611 0.110 Uiso 1 1 calc R U . . .
C187 C 0.63347(18) 0.3018(2) 0.51823(13) 0.0887(13) Uani 1 1 d G U . . .
H187 H 0.662556 0.311020 0.500552 0.106 Uiso 1 1 calc R U . . .
C188 C 0.5706(2) 0.2690(2) 0.50782(10) 0.0817(13) Uani 1 1 d G U . . .
H188 H 0.556665 0.255822 0.483027 0.098 Uiso 1 1 calc R U . . .
N17 N 0.4850(3) 0.1607(3) 0.84728(16) 0.1281(16) Uani 1 1 d G U . . .
C179 C 0.4911(3) 0.0960(3) 0.83785(19) 0.138(2) Uani 1 1 d G U . . .
H179 H 0.475982 0.067724 0.853041 0.165 Uiso 1 1 calc R U . . .
C180 C 0.5192(4) 0.0728(2) 0.8062(2) 0.148(2) Uani 1 1 d G U . . .
H180 H 0.523302 0.028550 0.799757 0.177 Uiso 1 1 calc R U . . .
C181 C 0.5412(4) 0.1142(3) 0.78398(18) 0.144(2) Uani 1 1 d G U . . .
H181 H 0.560441 0.098248 0.762344 0.173 Uiso 1 1 calc R U . . .
C177 C 0.5352(3) 0.1788(3) 0.79340(19) 0.1304(17) Uani 1 1 d G U . . .
C178 C 0.5071(3) 0.2021(2) 0.8251(2) 0.1221(17) Uani 1 1 d G U . . .
H178 H 0.502938 0.246294 0.831498 0.147 Uiso 1 1 calc R U . . .
N18 N 0.5070(3) 0.2651(2) 0.90984(18) 0.1260(16) Uani 1 1 d G U . . .
C78 C 0.5714(3) 0.2557(2) 0.90788(19) 0.138(2) Uani 1 1 d G U . . .
H78 H 0.580933 0.213503 0.899793 0.166 Uiso 1 1 calc R U . . .
C79 C 0.6217(2) 0.3079(3) 0.9177(2) 0.144(2) Uani 1 1 d G U . . .
H79 H 0.665695 0.301484 0.916407 0.173 Uiso 1 1 calc R U . . .
C80 C 0.6077(3) 0.3696(3) 0.9296(2) 0.141(2) Uani 1 1 d G U . . .
H80 H 0.642144 0.405334 0.936325 0.169 Uiso 1 1 calc R U . . .
C76 C 0.5434(3) 0.3790(2) 0.93154(19) 0.1258(17) Uani 1 1 d G U . . .
C77 C 0.4930(2) 0.3268(3) 0.92167(18) 0.1221(18) Uani 1 1 d G U . . .
H77 H 0.449069 0.333223 0.923015 0.147 Uiso 1 1 calc R U . . .
N19 N 0.3808(3) 0.2205(3) 0.92967(14) 0.1217(13) Uani 1 1 d G U . . .
C99 C 0.3217(3) 0.2397(3) 0.92338(14) 0.1211(16) Uani 1 1 d G U . . .
H99 H 0.306713 0.239306 0.899526 0.145 Uiso 1 1 calc R U . . .
C96 C 0.2845(3) 0.2596(3) 0.95198(19) 0.1304(16) Uani 1 1 d G U . . .
C97 C 0.3064(3) 0.2602(3) 0.98687(16) 0.1411(19) Uani 1 1 d G U . . .
H97 H 0.281008 0.273788 1.006420 0.169 Uiso 1 1 calc R U . . .
C98 C 0.3655(3) 0.2410(3) 0.99317(13) 0.1429(19) Uani 1 1 d G U . . .
H98 H 0.380463 0.241419 1.017020 0.171 Uiso 1 1 calc R U . . .
C189 C 0.4027(3) 0.2211(3) 0.96457(17) 0.1321(18) Uani 1 1 d G U . . .
H189 H 0.443045 0.207993 0.968873 0.159 Uiso 1 1 calc R U . . .
C3 C -0.0545(2) 0.8081(2) 0.88379(11) 0.0865(14) Uani 1 1 d G U . . .
H3 H -0.080012 0.822487 0.867028 0.104 Uiso 1 1 calc R U . . .
C2 C -0.0351(3) 0.84756(17) 0.91741(12) 0.0937(15) Uani 1 1 d G U . . .
H2 H -0.047284 0.888956 0.923630 0.112 Uiso 1 1 calc R U . . .
C1 C 0.0023(3) 0.82648(19) 0.94194(9) 0.0904(14) Uani 1 1 d G U . . .
H1 H 0.015545 0.853463 0.964921 0.109 Uiso 1 1 calc R U . . .
N1 N 0.0201(2) 0.7659(2) 0.93285(9) 0.0851(12) Uani 1 1 d G U . . .
C5 C 0.0007(2) 0.72643(16) 0.89922(10) 0.0800(13) Uani 1 1 d G U . . .
H5 H 0.012918 0.685030 0.893009 0.096 Uiso 1 1 calc R U . . .
C4 C -0.0366(3) 0.74751(19) 0.87470(9) 0.0807(12) Uani 1 1 d G U . . .
C6 C -0.0574(4) 0.7056(3) 0.84071(18) 0.0788(14) Uani 1 1 d . U . . .
C7 C -0.0741(4) 0.6685(3) 0.81288(18) 0.0754(13) Uani 1 1 d . U . . .
C9 C -0.0914(2) 0.63823(14) 0.74759(10) 0.0685(11) Uani 1 1 d G U . . .
H9 H -0.075805 0.681591 0.746320 0.082 Uiso 1 1 calc R U . . .
C8 C -0.0948(2) 0.62119(16) 0.78079(8) 0.0723(11) Uani 1 1 d G U . . .
C13 C -0.1176(2) 0.55775(18) 0.78264(8) 0.0720(12) Uani 1 1 d G U . . .
H13 H -0.119896 0.546103 0.805333 0.086 Uiso 1 1 calc R U . . .
C12 C -0.1370(2) 0.51134(14) 0.75130(10) 0.0700(11) Uani 1 1 d G U . . .
C11 C -0.1337(2) 0.52837(16) 0.71810(8) 0.0665(11) Uani 1 1 d G U . . .
H11 H -0.146974 0.496654 0.696674 0.080 Uiso 1 1 calc R U . . .
C10 C -0.1109(2) 0.59182(18) 0.71624(8) 0.0660(10) Uani 1 1 d G U . . .
C14 C -0.1034(3) 0.6099(3) 0.68244(16) 0.0625(11) Uani 1 1 d . U . . .
C15 C -0.0958(3) 0.6263(3) 0.65438(17) 0.0634(11) Uani 1 1 d . U . . .
C18 C -0.12210(15) 0.62485(19) 0.59060(10) 0.0723(12) Uani 1 1 d G U . . .
H18 H -0.161048 0.595029 0.590354 0.087 Uiso 1 1 calc R U . . .
C17 C -0.08136(17) 0.64624(19) 0.62178(8) 0.0612(10) Uani 1 1 d G U . . .
C16 C -0.02438(15) 0.68988(17) 0.62214(7) 0.0561(10) Uani 1 1 d G U . . .
H16 H 0.003464 0.704497 0.643454 0.067 Uiso 1 1 calc R U . . .
N5 N -0.00814(13) 0.71213(16) 0.59132(9) 0.0598(9) Uani 1 1 d G U . . .
C20 C -0.04887(17) 0.69075(19) 0.56013(7) 0.0664(12) Uani 1 1 d G U . . .
H20 H -0.037771 0.705959 0.539068 0.080 Uiso 1 1 calc R U . . .
C19 C -0.10586(17) 0.6471(2) 0.55977(8) 0.0737(13) Uani 1 1 d G U . . .
H19 H -0.133701 0.632493 0.538462 0.088 Uiso 1 1 calc R U . . .
C21 C -0.1591(3) 0.4454(3) 0.75288(17) 0.0696(12) Uani 1 1 d . U . . .
C22 C -0.1782(3) 0.3914(3) 0.75570(17) 0.0699(12) Uani 1 1 d . U . . .
C25 C -0.24723(19) 0.20064(14) 0.76250(10) 0.0704(12) Uani 1 1 d G U . . .
H25 H -0.263184 0.157269 0.763601 0.084 Uiso 1 1 calc R U . . .
N24 N -0.20730(18) 0.21375(14) 0.73546(9) 0.0662(9) Uani 1 1 d G U . . .
C24 C -0.18396(18) 0.27721(16) 0.73385(9) 0.0662(11) Uani 1 1 d G U . . .
H24 H -0.156670 0.286174 0.715368 0.079 Uiso 1 1 calc R U . . .
C23 C -0.2005(2) 0.32756(12) 0.75926(11) 0.0679(10) Uani 1 1 d G U . . .
C27 C -0.2405(2) 0.31445(16) 0.78630(10) 0.0725(12) Uani 1 1 d G U . . .
H27 H -0.251780 0.348866 0.803672 0.087 Uiso 1 1 calc R U . . .
C26 C -0.2638(2) 0.25099(19) 0.78792(10) 0.0745(12) Uani 1 1 d G U . . .
H26 H -0.291086 0.242033 0.806394 0.089 Uiso 1 1 calc R U . . .
C28 C 0.1694(3) 0.8166(2) 0.93389(9) 0.0952(16) Uani 1 1 d G U . . .
H28 H 0.151826 0.787575 0.912156 0.114 Uiso 1 1 calc R U . . .
C29 C 0.2187(3) 0.8678(3) 0.93306(10) 0.0984(15) Uani 1 1 d G U . . .
C30 C 0.2444(3) 0.9103(3) 0.96487(13) 0.1096(18) Uani 1 1 d G U . . .
H30 H 0.278163 0.945282 0.964301 0.131 Uiso 1 1 calc R U . . .
C31 C 0.2208(3) 0.9014(3) 0.99750(10) 0.1124(18) Uani 1 1 d G U . . .
H31 H 0.238307 0.930424 1.019233 0.135 Uiso 1 1 calc R U . . .
C32 C 0.1714(3) 0.8502(3) 0.99833(9) 0.1048(17) Uani 1 1 d G U . . .
H32 H 0.155210 0.844141 1.020627 0.126 Uiso 1 1 calc R U . . .
N2 N 0.1457(2) 0.8077(2) 0.96652(11) 0.0933(14) Uani 1 1 d G U . . .
C33 C 0.2421(4) 0.8745(4) 0.8987(2) 0.0911(15) Uani 1 1 d . U . . .
C34 C 0.2603(4) 0.8788(4) 0.87073(19) 0.0868(14) Uani 1 1 d . U . . .
C36 C 0.23206(14) 0.8812(2) 0.80789(10) 0.0723(12) Uani 1 1 d G U . . .
H36 H 0.187279 0.875229 0.812647 0.087 Uiso 1 1 calc R U . . .
C35 C 0.2792(2) 0.8833(3) 0.83488(8) 0.0792(11) Uani 1 1 d G U . . .
C40 C 0.34471(17) 0.8921(2) 0.82791(9) 0.0781(12) Uani 1 1 d G U . . .
H40 H 0.376925 0.893518 0.846361 0.094 Uiso 1 1 calc R U . . .
C39 C 0.36309(14) 0.8987(2) 0.79396(11) 0.0730(11) Uani 1 1 d G U . . .
C38 C 0.31596(18) 0.8966(2) 0.76696(8) 0.0682(11) Uani 1 1 d G U . . .
H38 H 0.328523 0.901174 0.743756 0.082 Uiso 1 1 calc R U . . .
C37 C 0.25044(16) 0.8879(2) 0.77393(9) 0.0685(10) Uani 1 1 d G U . . .
C41 C 0.2014(3) 0.8871(3) 0.74623(17) 0.0683(12) Uani 1 1 d . U . . .
C42 C 0.1608(3) 0.8821(3) 0.72265(17) 0.0664(11) Uani 1 1 d . U . . .
C45 C 0.01768(15) 0.85258(18) 0.63834(9) 0.0643(11) Uani 1 1 d G U . . .
H45 H -0.014713 0.844716 0.619142 0.077 Uiso 1 1 calc R U . . .
C107 C 0.00930(16) 0.89191(19) 0.67121(10) 0.0699(11) Uani 1 1 d G U . . .
H107 H -0.028820 0.910927 0.674464 0.084 Uiso 1 1 calc R U . . .
C46 C 0.05669(19) 0.90342(18) 0.69930(8) 0.0703(11) Uani 1 1 d G U . . .
H46 H 0.050959 0.930304 0.721762 0.084 Uiso 1 1 calc R U . . .
C43 C 0.11246(16) 0.87560(19) 0.69454(8) 0.0649(10) Uani 1 1 d G U . . .
C44 C 0.12084(13) 0.83627(17) 0.66167(9) 0.0616(10) Uani 1 1 d G U . . .
H44 H 0.158954 0.817257 0.658416 0.074 Uiso 1 1 calc R U . . .
N6 N 0.07345(16) 0.82476(15) 0.63358(7) 0.0584(8) Uani 1 1 d G U . . .
C47 C 0.4311(3) 0.9030(3) 0.78694(18) 0.0721(12) Uani 1 1 d . U . . .
C48 C 0.4878(3) 0.9037(3) 0.78185(19) 0.0721(12) Uani 1 1 d . U . . .
C49 C 0.55362(14) 0.9002(2) 0.77564(12) 0.0728(10) Uani 1 1 d G U . . .
C50 C 0.58333(17) 0.85800(19) 0.79099(11) 0.0704(11) Uani 1 1 d G U . . .
H50 H 0.559510 0.832810 0.805492 0.085 Uiso 1 1 calc R U . . .
N9 N 0.64790(17) 0.85263(17) 0.78511(11) 0.0724(10) Uani 1 1 d G U . . .
C51 C 0.68276(14) 0.8895(2) 0.76388(12) 0.0777(12) Uani 1 1 d G U . . .
H51 H 0.726893 0.885820 0.759864 0.093 Uiso 1 1 calc R U . . .
C52 C 0.65305(19) 0.9317(2) 0.74853(12) 0.0801(12) Uani 1 1 d G U . . .
H52 H 0.676874 0.956892 0.734026 0.096 Uiso 1 1 calc R U . . .
C53 C 0.58848(19) 0.9371(2) 0.75441(13) 0.0781(12) Uani 1 1 d G U . . .
H53 H 0.568173 0.965923 0.743921 0.094 Uiso 1 1 calc R U . . .
C57 C 0.2270(2) 0.6481(3) 1.00591(14) 0.1033(13) Uani 1 1 d G U . . .
C58 C 0.1917(3) 0.6817(3) 0.98712(11) 0.0990(14) Uani 1 1 d G U . . .
H58 H 0.208018 0.694279 0.966186 0.119 Uiso 1 1 calc R U . . .
N3 N 0.1325(2) 0.6970(2) 0.99896(11) 0.0964(13) Uani 1 1 d G U . . .
C54 C 0.1087(2) 0.6786(3) 1.02959(12) 0.0982(15) Uani 1 1 d G U . . .
H54 H 0.068223 0.689053 1.037677 0.118 Uiso 1 1 calc R U . . .
C55 C 0.1439(3) 0.6450(3) 1.04837(11) 0.1029(15) Uani 1 1 d G U . . .
H55 H 0.127584 0.632453 1.069306 0.123 Uiso 1 1 calc R U . . .
C56 C 0.2031(3) 0.6297(3) 1.03653(14) 0.1049(15) Uani 1 1 d G U . . .
H56 H 0.227162 0.606765 1.049375 0.126 Uiso 1 1 calc R U . . .
C59 C 0.2875(5) 0.6354(5) 0.9939(2) 0.1052(15) Uani 1 1 d . U . . .
C60 C 0.3397(5) 0.6243(5) 0.9830(2) 0.1066(15) Uani 1 1 d . U . . .
C61 C 0.4005(2) 0.6160(3) 0.96952(14) 0.1009(13) Uani 1 1 d G U . . .
C66 C 0.4240(3) 0.5585(2) 0.96725(14) 0.1023(14) Uani 1 1 d G U . . .
H66 H 0.399160 0.523833 0.975316 0.123 Uiso 1 1 calc R U . . .
C65 C 0.4839(3) 0.5517(2) 0.95319(14) 0.0996(13) Uani 1 1 d G U . . .
C64 C 0.5202(2) 0.6025(3) 0.94139(13) 0.0973(14) Uani 1 1 d G U . . .
H64 H 0.561172 0.597853 0.931778 0.117 Uiso 1 1 calc R U . . .
C63 C 0.4967(3) 0.6600(2) 0.94365(13) 0.0936(13) Uani 1 1 d G U . . .
C62 C 0.4368(3) 0.6668(2) 0.95772(14) 0.0970(14) Uani 1 1 d G U . . .
H62 H 0.420750 0.706083 0.959263 0.116 Uiso 1 1 calc R U . . .
C67 C 0.5318(4) 0.7126(4) 0.9312(2) 0.0911(15) Uani 1 1 d . U . . .
C68 C 0.5659(4) 0.7523(4) 0.9188(2) 0.0893(15) Uani 1 1 d . U . . .
C69 C 0.6050(2) 0.7978(2) 0.90333(12) 0.0869(13) Uani 1 1 d G U . . .
C70 C 0.6243(2) 0.77576(15) 0.86900(11) 0.0793(13) Uani 1 1 d G U . . .
H70 H 0.611010 0.731957 0.857065 0.095 Uiso 1 1 calc R U . . .
N10 N 0.6632(2) 0.81785(18) 0.85212(9) 0.0762(10) Uani 1 1 d G U . . .
C71 C 0.6827(2) 0.88194(17) 0.86958(12) 0.0819(13) Uani 1 1 d G U . . .
H71 H 0.709230 0.910715 0.858047 0.098 Uiso 1 1 calc R U . . .
C72 C 0.6633(3) 0.90394(16) 0.90391(12) 0.0906(15) Uani 1 1 d G U . . .
H72 H 0.676646 0.947742 0.915845 0.109 Uiso 1 1 calc R U . . .
C73 C 0.6245(3) 0.8618(2) 0.92079(10) 0.0929(15) Uani 1 1 d G U . . .
H73 H 0.611243 0.876876 0.944253 0.111 Uiso 1 1 calc R U . . .
C74 C 0.5043(5) 0.4910(4) 0.9481(2) 0.1069(16) Uani 1 1 d . U . . .
C75 C 0.5244(5) 0.4402(5) 0.9409(3) 0.1148(17) Uani 1 1 d . U . . .
C83 C -0.0917(3) 0.5503(3) 0.96018(18) 0.1270(18) Uani 1 1 d G U . . .
H83 H -0.124720 0.513715 0.958542 0.152 Uiso 1 1 calc R U . . .
C84 C -0.0284(3) 0.5423(2) 0.95249(17) 0.1156(16) Uani 1 1 d G U . . .
C85 C 0.0198(2) 0.5959(3) 0.95490(14) 0.1044(15) Uani 1 1 d G U . . .
H85 H 0.063090 0.590442 0.949641 0.125 Uiso 1 1 calc R U . . .
N4 N 0.0048(3) 0.6575(2) 0.96498(13) 0.0994(12) Uani 1 1 d G U . . .
C81 C -0.0586(3) 0.6656(2) 0.97267(16) 0.1143(17) Uani 1 1 d G U . . .
H81 H -0.068847 0.707684 0.979565 0.137 Uiso 1 1 calc R U . . .
C82 C -0.1068(2) 0.6120(3) 0.97027(18) 0.1265(18) Uani 1 1 d G U . . .
H82 H -0.150075 0.617453 0.975524 0.152 Uiso 1 1 calc R U . . .
C86 C -0.0107(5) 0.4802(5) 0.9410(3) 0.1160(17) Uani 1 1 d . U . . .
C87 C 0.0077(5) 0.4289(5) 0.9306(3) 0.1132(16) Uani 1 1 d . U . . .
C90 C 0.1095(2) 0.2994(3) 0.92077(14) 0.1074(14) Uani 1 1 d G U . . .
C89 C 0.0886(3) 0.3579(2) 0.93282(13) 0.1093(15) Uani 1 1 d G U . . .
H89 H 0.114470 0.390776 0.950484 0.131 Uiso 1 1 calc R U . . .
C88 C 0.0297(3) 0.3683(2) 0.91901(15) 0.1072(14) Uani 1 1 d G U . . .
C93 C -0.0082(2) 0.3203(3) 0.89316(14) 0.1004(15) Uani 1 1 d G U . . .
H93 H -0.048451 0.327402 0.883729 0.120 Uiso 1 1 calc R U . . .
C92 C 0.0128(3) 0.2618(2) 0.88111(12) 0.0952(14) Uani 1 1 d G U . . .
C91 C 0.0716(3) 0.2514(2) 0.89492(14) 0.0998(15) Uani 1 1 d G U . . .
H91 H 0.085961 0.211398 0.886681 0.120 Uiso 1 1 calc R U . . .
C94 C 0.1723(6) 0.2901(5) 0.9353(3) 0.1187(17) Uani 1 1 d . U . . .
C95 C 0.2246(6) 0.2767(5) 0.9433(3) 0.1257(17) Uani 1 1 d . U . . .
C100 C -0.0255(4) 0.2131(4) 0.8546(2) 0.0893(15) Uani 1 1 d . U . . .
C101 C -0.0582(4) 0.1718(4) 0.8318(2) 0.0850(15) Uani 1 1 d . U . . .
C106 C -0.1159(3) 0.0616(2) 0.80403(11) 0.0991(16) Uani 1 1 d G U . . .
H106 H -0.104794 0.045993 0.824562 0.119 Uiso 1 1 calc R U . . .
C105 C -0.1525(3) 0.02009(16) 0.77489(13) 0.1012(16) Uani 1 1 d G U . . .
H105 H -0.166482 -0.023872 0.775500 0.121 Uiso 1 1 calc R U . . .
C104 C -0.1688(2) 0.04291(16) 0.74485(10) 0.0874(15) Uani 1 1 d G U . . .
H104 H -0.193838 0.014544 0.724934 0.105 Uiso 1 1 calc R U . . .
N21 N -0.1484(2) 0.10723(17) 0.74396(9) 0.0715(10) Uani 1 1 d G U . . .
C103 C -0.1118(2) 0.14873(14) 0.77310(11) 0.0730(12) Uani 1 1 d G U . . .
H103 H -0.097819 0.192692 0.772493 0.088 Uiso 1 1 calc R U . . .
C102 C -0.0955(2) 0.12591(19) 0.80314(10) 0.0845(13) Uani 1 1 d G U . . .
C109 C 0.09324(17) 0.57714(11) 0.52247(9) 0.0566(9) Uani 1 1 d G U . . .
C110 C 0.11775(18) 0.59107(14) 0.49096(8) 0.0597(10) Uani 1 1 d G U . . .
H110 H 0.125782 0.557207 0.472101 0.072 Uiso 1 1 calc R U . . .
C111 C 0.13050(18) 0.65454(16) 0.48704(7) 0.0608(10) Uani 1 1 d G U . . .
H111 H 0.147255 0.664061 0.465498 0.073 Uiso 1 1 calc R U . . .
C112 C 0.11875(17) 0.70409(12) 0.51463(9) 0.0597(10) Uani 1 1 d G U . . .
H112 H 0.127470 0.747467 0.511945 0.072 Uiso 1 1 calc R U . . .
N7 N 0.09424(16) 0.69016(13) 0.54614(8) 0.0557(8) Uani 1 1 d G U . . .
C108 C 0.08149(16) 0.62668(15) 0.55006(7) 0.0570(10) Uani 1 1 d G U . . .
H108 H 0.064737 0.617166 0.571599 0.068 Uiso 1 1 calc R U . . .
C113 C 0.0807(3) 0.5129(3) 0.52893(16) 0.0578(10) Uani 1 1 d . U . . .
C114 C 0.0704(3) 0.4622(3) 0.53666(16) 0.0558(10) Uani 1 1 d . U . . .
C116 C 0.00587(14) 0.37729(14) 0.56183(10) 0.0536(9) Uani 1 1 d G U . . .
H116 H -0.024651 0.404997 0.569309 0.064 Uiso 1 1 calc R U . . .
C117 C -0.00424(14) 0.31496(15) 0.56767(10) 0.0566(9) Uani 1 1 d G U . . .
C118 C 0.04042(16) 0.27441(12) 0.55672(11) 0.0580(10) Uani 1 1 d G U . . .
H118 H 0.033509 0.231812 0.560720 0.070 Uiso 1 1 calc R U . . .
C119 C 0.09519(15) 0.29619(14) 0.53993(10) 0.0582(9) Uani 1 1 d G U . . .
C120 C 0.10531(13) 0.35852(16) 0.53408(10) 0.0566(10) Uani 1 1 d G U . . .
H120 H 0.142740 0.373404 0.522603 0.068 Uiso 1 1 calc R U . . .
C115 C 0.06065(16) 0.39907(12) 0.54503(10) 0.0540(9) Uani 1 1 d G U . . .
C121 C -0.0599(3) 0.2913(3) 0.58497(17) 0.0590(10) Uani 1 1 d . U . . .
C122 C -0.1061(3) 0.2693(3) 0.59903(17) 0.0597(10) Uani 1 1 d . U . . .
C125 C -0.25995(13) 0.18547(18) 0.65199(10) 0.0630(11) Uani 1 1 d G U . . .
H125 H -0.294126 0.166367 0.664260 0.076 Uiso 1 1 calc R U . . .
N23 N -0.19581(15) 0.18058(16) 0.66029(8) 0.0577(8) Uani 1 1 d G U . . .
C124 C -0.14580(11) 0.20854(17) 0.64234(10) 0.0583(10) Uani 1 1 d G U . . .
H124 H -0.101973 0.205196 0.648011 0.070 Uiso 1 1 calc R U . . .
C123 C -0.15992(14) 0.24139(18) 0.61610(10) 0.0593(9) Uani 1 1 d G U . . .
C127 C -0.22406(16) 0.24628(19) 0.60780(10) 0.0653(11) Uani 1 1 d G U . . .
H127 H -0.233706 0.268726 0.589864 0.078 Uiso 1 1 calc R U . . .
C126 C -0.27407(12) 0.2183(2) 0.62575(11) 0.0670(11) Uani 1 1 d G U . . .
H126 H -0.317898 0.221664 0.620078 0.080 Uiso 1 1 calc R U . . .
C128 C 0.1416(3) 0.2550(3) 0.52885(18) 0.0637(11) Uani 1 1 d . U . . .
C129 C 0.1807(3) 0.2197(3) 0.51953(19) 0.0678(12) Uani 1 1 d . U . . .
C130 C 0.22744(14) 0.18092(17) 0.50800(13) 0.0684(11) Uani 1 1 d G U . . .
C134 C 0.21113(13) 0.11833(18) 0.48768(13) 0.0768(13) Uani 1 1 d G U . . .
H134 H 0.166692 0.099596 0.481730 0.092 Uiso 1 1 calc R U . . .
C133 C 0.25985(17) 0.08316(14) 0.47605(13) 0.0826(14) Uani 1 1 d G U . . .
H133 H 0.248701 0.040382 0.462160 0.099 Uiso 1 1 calc R U . . .
C132 C 0.32487(15) 0.11057(16) 0.48475(13) 0.0781(14) Uani 1 1 d G U . . .
H132 H 0.358161 0.086531 0.476804 0.094 Uiso 1 1 calc R U . . .
N16 N 0.34117(12) 0.17316(15) 0.50507(12) 0.0692(10) Uani 1 1 d G U . . .
C131 C 0.29246(16) 0.20833(13) 0.51670(11) 0.0671(12) Uani 1 1 d G U . . .
H131 H 0.303604 0.251110 0.530587 0.081 Uiso 1 1 calc R U . . .
C138 C 0.67387(16) 0.7127(2) 0.68891(9) 0.0718(11) Uani 1 1 d G U . . .
C139 C 0.66004(13) 0.7331(2) 0.72452(10) 0.0714(11) Uani 1 1 d G U . . .
H139 H 0.616347 0.734893 0.730476 0.086 Uiso 1 1 calc R U . . .
N12 N 0.71013(17) 0.75089(19) 0.75141(8) 0.0719(10) Uani 1 1 d G U . . .
C135 C 0.77406(14) 0.7483(2) 0.74269(10) 0.0762(12) Uani 1 1 d G U . . .
H135 H 0.808293 0.760428 0.761063 0.091 Uiso 1 1 calc R U . . .
C136 C 0.78789(13) 0.7279(2) 0.70708(11) 0.0795(13) Uani 1 1 d G U . . .
H136 H 0.831585 0.726087 0.701116 0.095 Uiso 1 1 calc R U . . .
C137 C 0.73780(19) 0.7101(2) 0.68019(9) 0.0777(13) Uani 1 1 d G U . . .
H137 H 0.747258 0.696148 0.655849 0.093 Uiso 1 1 calc R U . . .
C140 C 0.6189(3) 0.6947(3) 0.66239(19) 0.0708(12) Uani 1 1 d . U . . .
C141 C 0.5745(3) 0.6796(3) 0.64195(19) 0.0705(12) Uani 1 1 d . U . . .
C143 C 0.50554(16) 0.59935(15) 0.59450(11) 0.0638(11) Uani 1 1 d G U . . .
H143 H 0.534019 0.569700 0.596405 0.077 Uiso 1 1 calc R U . . .
C142 C 0.51704(15) 0.66059(17) 0.61672(10) 0.0653(10) Uani 1 1 d G U . . .
C147 C 0.47537(17) 0.70397(13) 0.61393(10) 0.0634(11) Uani 1 1 d G U . . .
H147 H 0.483232 0.745830 0.629117 0.076 Uiso 1 1 calc R U . . .
C146 C 0.42220(16) 0.68611(14) 0.58894(11) 0.0613(10) Uani 1 1 d G U . . .
C145 C 0.41070(15) 0.62486(16) 0.56673(10) 0.0606(11) Uani 1 1 d G U . . .
H145 H 0.374358 0.612654 0.549645 0.073 Uiso 1 1 calc R U . . .
C144 C 0.45237(17) 0.58148(13) 0.56951(10) 0.0633(10) Uani 1 1 d G U . . .
C148 C 0.3774(3) 0.7295(3) 0.58656(17) 0.0608(11) Uani 1 1 d . U . . .
C149 C 0.3384(3) 0.7643(3) 0.58496(17) 0.0612(11) Uani 1 1 d . U . . .
C152 C 0.18488(13) 0.86836(14) 0.58099(11) 0.0609(11) Uani 1 1 d G U . . .
H152 H 0.149670 0.891231 0.580156 0.073 Uiso 1 1 calc R U . . .
N8 N 0.17310(11) 0.80473(14) 0.58470(10) 0.0556(8) Uani 1 1 d G U . . .
C151 C 0.22461(15) 0.77126(11) 0.58591(11) 0.0565(10) Uani 1 1 d G U . . .
H151 H 0.216563 0.727773 0.588446 0.068 Uiso 1 1 calc R U . . .
C150 C 0.28791(13) 0.80141(15) 0.58342(12) 0.0617(10) Uani 1 1 d G U . . .
C154 C 0.29969(12) 0.86504(15) 0.57971(13) 0.0694(12) Uani 1 1 d G U . . .
H154 H 0.342955 0.885645 0.578008 0.083 Uiso 1 1 calc R U . . .
C153 C 0.24818(15) 0.89851(12) 0.57850(13) 0.0675(11) Uani 1 1 d G U . . .
H153 H 0.256231 0.941994 0.575961 0.081 Uiso 1 1 calc R U . . .
C155 C 0.4404(3) 0.5177(3) 0.54633(19) 0.0657(12) Uani 1 1 d . U . . .
C156 C 0.4310(3) 0.4654(3) 0.52720(19) 0.0683(12) Uani 1 1 d . U . . .
C166 C 0.7293(3) 0.60018(15) 0.80940(13) 0.0903(13) Uani 1 1 d G U . . .
C162 C 0.7071(2) 0.65082(19) 0.79812(11) 0.0829(14) Uani 1 1 d G U . . .
H162 H 0.679997 0.642668 0.776614 0.099 Uiso 1 1 calc R U . . .
N11 N 0.7245(2) 0.71339(16) 0.81832(12) 0.0808(11) Uani 1 1 d G U . . .
C163 C 0.7642(2) 0.72533(16) 0.84979(12) 0.0880(15) Uani 1 1 d G U . . .
H163 H 0.776095 0.768090 0.863594 0.106 Uiso 1 1 calc R U . . .
C164 C 0.7864(2) 0.6747(2) 0.86106(12) 0.0925(15) Uani 1 1 d G U . . .
H164 H 0.813475 0.682841 0.882572 0.111 Uiso 1 1 calc R U . . .
C165 C 0.7689(3) 0.61211(18) 0.84087(14) 0.0940(15) Uani 1 1 d G U . . .
H165 H 0.784117 0.577505 0.848571 0.113 Uiso 1 1 calc R U . . .
C167 C 0.7097(4) 0.5381(4) 0.7876(3) 0.0961(16) Uani 1 1 d . U . . .
C168 C 0.6894(4) 0.4853(4) 0.7679(3) 0.1004(16) Uani 1 1 d . U . . .
C169 C 0.6634(3) 0.42468(19) 0.74623(15) 0.1018(14) Uani 1 1 d G U . . .
C174 C 0.6361(3) 0.3750(3) 0.76214(12) 0.1048(16) Uani 1 1 d G U . . .
H174 H 0.634676 0.382291 0.787538 0.126 Uiso 1 1 calc R U . . .
C173 C 0.6109(3) 0.3148(2) 0.74088(16) 0.1085(14) Uani 1 1 d G U . . .
C172 C 0.6129(3) 0.30420(19) 0.70371(16) 0.1079(15) Uani 1 1 d G U . . .
H172 H 0.595689 0.263033 0.689186 0.130 Uiso 1 1 calc R U . . .
C171 C 0.6403(3) 0.3538(3) 0.68780(12) 0.1030(13) Uani 1 1 d G U . . .
C170 C 0.6655(3) 0.4141(2) 0.70906(15) 0.1027(15) Uani 1 1 d G U . . .
H170 H 0.684198 0.448005 0.698183 0.123 Uiso 1 1 calc R U . . .
C175 C 0.5829(5) 0.2635(4) 0.7583(3) 0.1149(17) Uani 1 1 d . U . . .
C176 C 0.5610(5) 0.2266(5) 0.7741(3) 0.1230(18) Uani 1 1 d . U . . .
C182 C 0.6359(4) 0.3400(4) 0.6486(3) 0.1003(15) Uani 1 1 d . U . . .
C183 C 0.6271(4) 0.3269(3) 0.6161(3) 0.0952(14) Uani 1 1 d . U . . .
C191 C 0.2443(2) 0.0346(2) 0.84195(15) 0.1105(17) Uani 1 1 d G U . . .
H191 H 0.206154 0.004648 0.832327 0.133 Uiso 1 1 calc R U . . .
C192 C 0.2791(3) 0.0703(3) 0.82014(11) 0.0980(14) Uani 1 1 d G U . . .
C193 C 0.3348(2) 0.1141(2) 0.83422(13) 0.1001(16) Uani 1 1 d G U . . .
H193 H 0.358652 0.138470 0.819314 0.120 Uiso 1 1 calc R U . . .
N20 N 0.3558(2) 0.1224(2) 0.87012(14) 0.1073(14) Uani 1 1 d G U . . .
C216 C 0.3209(3) 0.0867(3) 0.89194(11) 0.1156(18) Uani 1 1 d G U . . .
H216 H 0.335255 0.092386 0.916472 0.139 Uiso 1 1 calc R U . . .
C190 C 0.2652(3) 0.0429(3) 0.87785(14) 0.1174(18) Uani 1 1 d G U . . .
H190 H 0.241389 0.018533 0.892762 0.141 Uiso 1 1 calc R U . . .
C194 C 0.2613(4) 0.0625(4) 0.7843(2) 0.0900(14) Uani 1 1 d . U . . .
C195 C 0.2483(3) 0.0566(3) 0.7531(2) 0.0821(13) Uani 1 1 d . U . . .
C196 C 0.23255(19) 0.0506(2) 0.71463(9) 0.0760(11) Uani 1 1 d G U . . .
C201 C 0.28121(14) 0.0525(2) 0.69054(12) 0.0754(11) Uani 1 1 d G U . . .
H201 H 0.325397 0.055971 0.698730 0.091 Uiso 1 1 calc R U . . .
C200 C 0.26522(16) 0.0492(2) 0.65446(11) 0.0725(10) Uani 1 1 d G U . . .
C199 C 0.20057(18) 0.0440(2) 0.64247(9) 0.0719(11) Uani 1 1 d G U . . .
H199 H 0.189646 0.041812 0.617808 0.086 Uiso 1 1 calc R U . . .
C197 C 0.15191(13) 0.0422(2) 0.66656(11) 0.0717(10) Uani 1 1 d G U . . .
C198 C 0.16790(17) 0.0454(2) 0.70265(10) 0.0734(11) Uani 1 1 d G U . . .
H198 H 0.134639 0.044148 0.719114 0.088 Uiso 1 1 calc R U . . .
C202 C 0.3148(3) 0.0541(3) 0.6297(2) 0.0758(12) Uani 1 1 d . U . . .
C203 C 0.3556(3) 0.0613(3) 0.6083(2) 0.0747(12) Uani 1 1 d . U . . .
C204 C 0.40244(19) 0.07212(19) 0.58269(11) 0.0729(10) Uani 1 1 d G U . . .
C208 C 0.4474(2) 0.03187(16) 0.57178(12) 0.0789(12) Uani 1 1 d G U . . .
H208 H 0.448545 -0.004848 0.581788 0.095 Uiso 1 1 calc R U . . .
C207 C 0.49063(19) 0.04535(17) 0.54624(13) 0.0815(13) Uani 1 1 d G U . . .
H207 H 0.521344 0.017839 0.538783 0.098 Uiso 1 1 calc R U . . .
C206 C 0.48893(18) 0.09908(18) 0.53160(11) 0.0768(12) Uani 1 1 d G U . . .
H206 H 0.518488 0.108286 0.514143 0.092 Uiso 1 1 calc R U . . .
N15 N 0.44399(18) 0.13933(14) 0.54251(11) 0.0700(10) Uani 1 1 d G U . . .
C205 C 0.40075(16) 0.12585(16) 0.56806(11) 0.0701(11) Uani 1 1 d G U . . .
H205 H 0.370034 0.153361 0.575512 0.084 Uiso 1 1 calc R U . . .
C209 C 0.0845(3) 0.0388(3) 0.65558(19) 0.0705(12) Uani 1 1 d . U . . .
C210 C 0.0277(3) 0.0358(3) 0.64984(18) 0.0684(11) Uani 1 1 d . U . . .
C211 C -0.04171(12) 0.03175(19) 0.64594(11) 0.0654(10) Uani 1 1 d G U . . .
C215 C -0.08159(18) -0.01781(18) 0.62189(10) 0.0736(12) Uani 1 1 d G U . . .
H215 H -0.062896 -0.049056 0.605875 0.088 Uiso 1 1 calc R U . . .
C214 C -0.14882(17) -0.02165(16) 0.62127(10) 0.0734(12) Uani 1 1 d G U . . .
H214 H -0.176076 -0.055523 0.604835 0.088 Uiso 1 1 calc R U . . .
C213 C -0.17617(12) 0.02407(17) 0.64470(11) 0.0679(12) Uani 1 1 d G U . . .
H213 H -0.222123 0.021443 0.644279 0.081 Uiso 1 1 calc R U . . .
N22 N -0.13630(15) 0.07363(15) 0.66875(9) 0.0606(9) Uani 1 1 d G U . . .
C212 C -0.06906(14) 0.07747(15) 0.66937(9) 0.0634(10) Uani 1 1 d G U . . .
H212 H -0.041809 0.111345 0.685803 0.076 Uiso 1 1 calc R U . . .
F1 F -0.0475(10) 0.9511(9) 0.9968(4) 0.197(5) Uani 0.5 1 d D U P A -1
F2 F 0.0329(12) 1.0425(9) 1.0207(4) 0.199(5) Uani 0.5 1 d D U P A -1
F3 F 0.0223(10) 0.9954(7) 0.9617(3) 0.205(5) Uani 0.5 1 d D U P A -1
F4 F 0.0554(9) 0.9455(7) 1.0044(4) 0.205(4) Uani 0.5 1 d D U P A -1
B1 B 0.0141(10) 0.9859(8) 0.9962(4) 0.198(4) Uani 0.5 1 d D U P A -1
F5 F -0.1674(3) 0.8871(3) 0.86716(19) 0.1548(19) Uani 1 1 d D U . . .
F6 F -0.0938(3) 0.9346(3) 0.8359(2) 0.1425(19) Uani 1 1 d D U . . .
F7 F -0.1999(3) 0.9192(4) 0.8192(2) 0.181(2) Uani 1 1 d D U . . .
F8 F -0.1486(4) 0.8353(3) 0.8147(2) 0.174(2) Uani 1 1 d D U . . .
B2 B -0.1525(4) 0.8959(5) 0.8334(3) 0.143(2) Uani 1 1 d D U . . .
F9 F -0.2356(7) 0.4589(5) 0.9099(2) 0.248(4) Uani 1 1 d D U . . .
F10 F -0.2166(6) 0.4566(5) 0.8522(2) 0.246(4) Uani 1 1 d D U . . .
F11 F -0.1640(7) 0.3979(6) 0.8752(3) 0.279(4) Uani 1 1 d D U . . .
F12 F -0.2630(8) 0.3702(6) 0.8709(3) 0.292(4) Uani 1 1 d D U . . .
B3 B -0.2178(8) 0.4261(7) 0.8788(4) 0.253(4) Uani 1 1 d D U . . .
F13 F -0.0306(5) 0.2855(4) 0.7653(3) 0.230(3) Uani 1 1 d D U . . .
F14 F 0.0568(5) 0.3017(5) 0.7317(3) 0.237(3) Uani 1 1 d D U . . .
F15 F -0.0401(4) 0.2369(4) 0.7095(2) 0.182(2) Uani 1 1 d D U . . .
F16 F 0.0269(5) 0.1990(5) 0.7378(3) 0.235(3) Uani 1 1 d D U . . .
B4 B 0.0049(6) 0.2569(6) 0.7373(4) 0.209(3) Uani 1 1 d D U . . .
F17 F -0.1839(3) 0.4329(3) 0.63993(13) 0.1249(15) Uani 1 1 d D U . . .
F18 F -0.1970(3) 0.4888(2) 0.59836(17) 0.1236(15) Uani 1 1 d D U . . .
F19 F -0.1061(2) 0.4518(3) 0.60135(16) 0.1244(16) Uani 1 1 d D U . . .
F20 F -0.1996(2) 0.38252(19) 0.58284(12) 0.0918(11) Uani 1 1 d D U . . .
B5 B -0.1707(3) 0.4382(3) 0.6061(2) 0.0828(12) Uani 1 1 d D U . . .
F21 F 0.2699(7) 0.6863(6) 0.7739(4) 0.172(4) Uani 0.5 1 d D U P . .
F22 F 0.2520(8) 0.5963(7) 0.7269(4) 0.190(4) Uani 0.5 1 d D U P . .
F23 F 0.3307(6) 0.6031(6) 0.7684(4) 0.169(4) Uani 0.5 1 d D U P . .
F24 F 0.2283(7) 0.5874(6) 0.7833(5) 0.181(4) Uani 0.5 1 d D U P . .
B6 B 0.2705(7) 0.6207(7) 0.7632(5) 0.168(4) Uani 0.5 1 d D U P . .
F25 F 0.4826(2) 0.9053(2) 0.59792(12) 0.1012(12) Uani 1 1 d D U . . .
F26 F 0.54539(18) 0.9140(2) 0.55122(13) 0.0951(11) Uani 1 1 d D U . . .
F27 F 0.44052(16) 0.86699(17) 0.54132(11) 0.0796(9) Uani 1 1 d D U . . .
F28 F 0.51429(18) 0.81616(17) 0.56411(12) 0.0843(10) Uani 1 1 d D U . . .
B7 B 0.4956(3) 0.8749(3) 0.56388(19) 0.0736(11) Uani 1 1 d D U . . .
F29 F -0.0177(2) 0.1889(2) 0.47549(13) 0.1070(12) Uani 1 1 d D U . . .
F30 F 0.0619(2) 0.1589(2) 0.44038(12) 0.0950(11) Uani 1 1 d D U . . .
F31 F 0.0284(2) 0.1038(2) 0.48216(13) 0.1129(14) Uani 1 1 d D U . . .
F32 F -0.03762(18) 0.0971(2) 0.43324(11) 0.0855(10) Uani 1 1 d D U . . .
B8 B 0.0091(3) 0.1366(3) 0.45794(19) 0.0815(12) Uani 1 1 d D U . . .
F33 F 0.6378(2) 0.1244(2) 0.70017(13) 0.0983(12) Uani 1 1 d D U . . .
F34 F 0.6616(3) 0.0700(3) 0.74211(16) 0.1347(16) Uani 1 1 d D U . . .
F35 F 0.5889(2) 0.0209(2) 0.69534(13) 0.0988(12) Uani 1 1 d D U . . .
F36 F 0.6969(2) 0.0444(3) 0.68895(18) 0.1284(15) Uani 1 1 d D U . . .
B9 B 0.6453(4) 0.0654(4) 0.7056(2) 0.0979(14) Uani 1 1 d D U . . .
N35 N 0.2415(4) 0.4302(4) 0.4960(2) 0.120(2) Uani 1 1 d D U . . .
C233 C 0.2871(5) 0.5315(4) 0.4737(3) 0.119(3) Uani 1 1 d D U . . .
H23A H 0.265028 0.530246 0.450498 0.179 Uiso 1 1 calc R U . . .
H23B H 0.333834 0.532504 0.470917 0.179 Uiso 1 1 calc R U . . .
H23C H 0.280479 0.570109 0.491101 0.179 Uiso 1 1 calc R U . . .
C234 C 0.2605(4) 0.4743(4) 0.4867(3) 0.107(2) Uani 1 1 d D U . . .
N39 N 0.6942(5) 0.8632(6) 0.5987(3) 0.153(3) Uani 1 1 d D U . . .
C255 C 0.6585(5) 0.8663(6) 0.6222(3) 0.125(3) Uani 1 1 d D U . . .
C256 C 0.6116(5) 0.8716(5) 0.6494(3) 0.128(3) Uani 1 1 d D U . . .
H25A H 0.568374 0.850328 0.638590 0.191 Uiso 1 1 calc R U . . .
H25B H 0.610748 0.917175 0.659556 0.191 Uiso 1 1 calc R U . . .
H25C H 0.623979 0.850788 0.668556 0.191 Uiso 1 1 calc R U . . .
N40 N 0.7072(4) 0.6003(4) 0.5982(2) 0.118(2) Uani 1 1 d D U . . .
C241 C 0.7008(5) 0.5330(5) 0.6471(3) 0.122(3) Uani 1 1 d D U . . .
H24A H 0.662830 0.498419 0.643074 0.183 Uiso 1 1 calc R U . . .
H24B H 0.740685 0.514234 0.647114 0.183 Uiso 1 1 calc R U . . .
H24C H 0.698905 0.562322 0.670303 0.183 Uiso 1 1 calc R U . . .
C242 C 0.7008(5) 0.5685(5) 0.6185(3) 0.113(2) Uani 1 1 d D U . . .
N43 N 0.5612(4) 0.1693(4) 0.6196(3) 0.126(3) Uani 1 1 d D U . . .
C239 C 0.4895(6) 0.1358(7) 0.6701(3) 0.154(4) Uani 1 1 d D U . . .
H23D H 0.443455 0.135361 0.663974 0.232 Uiso 1 1 calc R U . . .
H23E H 0.503036 0.166251 0.693073 0.232 Uiso 1 1 calc R U . . .
H23F H 0.495708 0.092483 0.672289 0.232 Uiso 1 1 calc R U . . .
C240 C 0.5295(5) 0.1557(6) 0.6414(3) 0.131(3) Uani 1 1 d D U . . .
N44 N 0.1789(6) 0.0073(5) 0.5450(3) 0.165(4) Uani 1 1 d D U . . .
C235 C 0.1308(7) 0.0273(6) 0.5471(3) 0.153(3) Uani 1 1 d D U . . .
C236 C 0.0684(6) 0.0507(5) 0.5521(3) 0.149(4) Uani 1 1 d D U . . .
H23G H 0.034254 0.020858 0.536011 0.223 Uiso 1 1 calc R U . . .
H23H H 0.072288 0.093544 0.546606 0.223 Uiso 1 1 calc R U . . .
H23I H 0.057165 0.053256 0.577118 0.223 Uiso 1 1 calc R U . . .
N45 N 0.1423(5) 0.2046(6) 0.3636(3) 0.162(3) Uani 1 1 d D U . . .
C237 C 0.2018(5) 0.2394(6) 0.4276(3) 0.139(3) Uani 1 1 d D U . . .
H23J H 0.223578 0.284254 0.430794 0.208 Uiso 1 1 calc R U . . .
H23K H 0.234171 0.212113 0.430440 0.208 Uiso 1 1 calc R U . . .
H23L H 0.169646 0.236355 0.445650 0.208 Uiso 1 1 calc R U . . .
C238 C 0.1696(6) 0.2181(7) 0.3921(3) 0.142(3) Uani 1 1 d D U . . .
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'
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
0 -1 0 0.0056
0 1 0 0.0056
0 0 -1 0.1107
0 0 1 0.0666
-1 0 2 0.0780
-2 1 -2 0.0828
1 -1 -2 0.0924
1 -1 0 0.0449
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
N1 Pd1 N3 176.89(19) . . ?
N2 Pd1 N1 88.8(2) . . ?
N2 Pd1 N3 91.1(2) . . ?
N4 Pd1 N1 90.1(2) . . ?
N4 Pd1 N2 177.7(2) . . ?
N4 Pd1 N3 89.8(2) . . ?
N6 Pd2 N5 91.06(15) . . ?
N6 Pd2 N7 175.09(13) . . ?
N7 Pd2 N5 88.86(14) . . ?
N8 Pd2 N5 178.26(15) . . ?
N8 Pd2 N6 90.59(14) . . ?
N8 Pd2 N7 89.45(14) . . ?
N9 Pd3 N12 88.98(16) . . ?
N10 Pd3 N9 89.70(17) . . ?
N10 Pd3 N12 178.07(16) . . ?
N10 Pd3 N11 90.82(18) . . ?
N11 Pd3 N9 177.34(16) . . ?
N11 Pd3 N12 90.43(18) . . ?
N13 Pd4 N14 89.40(15) . . ?
N13 Pd4 N16 89.66(15) . . ?
N13 Pd4 N15 176.50(15) . . ?
N14 Pd4 N16 178.82(15) . . ?
N15 Pd4 N14 92.36(15) . . ?
N15 Pd4 N16 88.54(16) . . ?
N18 Pd5 N17 90.0(3) . . ?
N19 Pd5 N17 178.1(2) . . ?
N19 Pd5 N18 91.5(3) . . ?
N19 Pd5 N20 87.4(2) . . ?
N20 Pd5 N17 91.0(2) . . ?
N20 Pd5 N18 177.1(2) . . ?
N21 Pd6 N24 89.68(16) . . ?
N23 Pd6 N24 89.48(15) . . ?
N23 Pd6 N21 178.15(15) . . ?
N23 Pd6 N22 90.80(14) . . ?
N22 Pd6 N24 178.14(15) . . ?
N22 Pd6 N21 89.98(16) . . ?
C159 N13 Pd4 119.26(19) . . ?
C159 N13 C158 120.0 . . ?
C158 N13 Pd4 120.49(19) . . ?
N13 C159 H159 120.0 . . ?
C160 C159 N13 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C161 C160 C159 120.0 . . ?
C161 C160 H160 120.0 . . ?
C160 C161 H161 120.0 . . ?
C160 C161 C157 120.0 . . ?
C157 C161 H161 120.0 . . ?
C161 C157 C156 120.9(4) . . ?
C158 C157 C161 120.0 . . ?
C158 C157 C156 119.1(4) . . ?
N13 C158 H158 120.0 . . ?
C157 C158 N13 120.0 . . ?
C157 C158 H158 120.0 . . ?
C184 N14 Pd4 119.4(2) . . ?
C184 N14 C188 120.0 . . ?
C188 N14 Pd4 120.5(2) . . ?
N14 C184 H184 120.0 . . ?
N14 C184 C185 120.0 . . ?
C185 C184 H184 120.0 . . ?
C186 C185 C184 120.0 . . ?
C183 C185 C184 116.8(5) . . ?
C183 C185 C186 123.2(5) . . ?
C185 C186 H186 120.0 . . ?
C185 C186 C187 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C187 H187 120.0 . . ?
C188 C187 C186 120.0 . . ?
C188 C187 H187 120.0 . . ?
N14 C188 H188 120.0 . . ?
C187 C188 N14 120.0 . . ?
C187 C188 H188 120.0 . . ?
C179 N17 Pd5 119.6(3) . . ?
C179 N17 C178 120.0 . . ?
C178 N17 Pd5 119.9(4) . . ?
N17 C179 H179 120.0 . . ?
N17 C179 C180 120.0 . . ?
C180 C179 H179 120.0 . . ?
C179 C180 H180 120.0 . . ?
C181 C180 C179 120.0 . . ?
C181 C180 H180 120.0 . . ?
C180 C181 H181 120.0 . . ?
C180 C181 C177 120.0 . . ?
C177 C181 H181 120.0 . . ?
C181 C177 C176 124.5(7) . . ?
C178 C177 C181 120.0 . . ?
C178 C177 C176 115.3(7) . . ?
N17 C178 H178 120.0 . . ?
C177 C178 N17 120.0 . . ?
C177 C178 H178 120.0 . . ?
C78 N18 Pd5 121.0(3) . . ?
C78 N18 C77 120.0 . . ?
C77 N18 Pd5 118.6(3) . . ?
N18 C78 H78 120.0 . . ?
C79 C78 N18 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C76 120.0 . . ?
C76 C80 H80 120.0 . . ?
C80 C76 C75 124.0(6) . . ?
C77 C76 C80 120.0 . . ?
C77 C76 C75 115.9(6) . . ?
N18 C77 H77 120.0 . . ?
C76 C77 N18 120.0 . . ?
C76 C77 H77 120.0 . . ?
C99 N19 Pd5 120.6(3) . . ?
C99 N19 C189 120.0 . . ?
C189 N19 Pd5 119.4(3) . . ?
N19 C99 H99 120.0 . . ?
C96 C99 N19 120.0 . . ?
C96 C99 H99 120.0 . . ?
C99 C96 C97 120.0 . . ?
C99 C96 C95 116.6(7) . . ?
C97 C96 C95 123.4(6) . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C189 C98 C97 120.0 . . ?
C189 C98 H98 120.0 . . ?
N19 C189 H189 120.0 . . ?
C98 C189 N19 120.0 . . ?
C98 C189 H189 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 Pd1 121.9(2) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pd1 118.1(2) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C6 120.9(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C6 119.1(4) . . ?
C7 C6 C4 177.2(7) . . ?
C6 C7 C8 176.5(7) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C13 C8 C7 120.0(3) . . ?
C13 C8 C9 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C21 120.4(3) . . ?
C11 C12 C21 119.6(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C14 118.8(3) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 121.1(3) . . ?
C15 C14 C10 178.4(7) . . ?
C14 C15 C17 175.4(6) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 C15 122.8(3) . . ?
C18 C17 C16 120.0 . . ?
C16 C17 C15 117.2(3) . . ?
C17 C16 H16 120.0 . . ?
N5 C16 C17 120.0 . . ?
N5 C16 H16 120.0 . . ?
C16 N5 Pd2 119.65(17) . . ?
C16 N5 C20 120.0 . . ?
C20 N5 Pd2 119.07(17) . . ?
N5 C20 H20 120.0 . . ?
C19 C20 N5 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C22 C21 C12 177.1(7) . . ?
C21 C22 C23 179.6(8) . . ?
N24 C25 H25 120.0 . . ?
N24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 N24 Pd6 121.19(19) . . ?
C24 N24 Pd6 118.39(19) . . ?
C24 N24 C25 120.0 . . ?
N24 C24 H24 120.0 . . ?
N24 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 118.2(4) . . ?
C27 C23 C22 121.7(4) . . ?
C27 C23 C24 120.0 . . ?
C23 C27 H27 120.0 . . ?
C23 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 N2 120.0 . . ?
N2 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C33 117.9(5) . . ?
C30 C29 C33 122.1(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
N2 C32 C31 120.0 . . ?
N2 C32 H32 120.0 . . ?
C28 N2 Pd1 119.0(2) . . ?
C32 N2 Pd1 121.0(2) . . ?
C32 N2 C28 120.0 . . ?
C34 C33 C29 178.8(10) . . ?
C33 C34 C35 176.7(8) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C40 C35 C34 119.8(4) . . ?
C40 C35 C36 120.0 . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 C47 118.5(4) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C47 121.4(4) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 C41 119.8(4) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C41 120.2(3) . . ?
C42 C41 C37 175.7(7) . . ?
C41 C42 C43 179.5(7) . . ?
C107 C45 H45 120.0 . . ?
C107 C45 N6 120.0 . . ?
N6 C45 H45 120.0 . . ?
C45 C107 H107 120.0 . . ?
C45 C107 C46 120.0 . . ?
C46 C107 H107 120.0 . . ?
C107 C46 H46 120.0 . . ?
C107 C46 C43 120.0 . . ?
C43 C46 H46 120.0 . . ?
C46 C43 C42 122.9(4) . . ?
C44 C43 C42 116.9(4) . . ?
C44 C43 C46 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 N6 120.0 . . ?
N6 C44 H44 120.0 . . ?
C45 N6 Pd2 120.92(17) . . ?
C44 N6 Pd2 118.71(17) . . ?
C44 N6 C45 120.0 . . ?
C48 C47 C39 176.5(7) . . ?
C47 C48 C49 176.3(7) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C53 120.0 . . ?
C53 C49 C48 121.7(4) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 N9 120.0 . . ?
N9 C50 H50 120.0 . . ?
C50 N9 Pd3 120.3(2) . . ?
C51 N9 Pd3 119.3(2) . . ?
C51 N9 C50 120.0 . . ?
N9 C51 H51 120.0 . . ?
N9 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C49 C53 H53 120.0 . . ?
C52 C53 C49 120.0 . . ?
C52 C53 H53 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C59 118.5(5) . . ?
C56 C57 C59 121.5(5) . . ?
C57 C58 H58 120.0 . . ?
N3 C58 C57 120.0 . . ?
N3 C58 H58 120.0 . . ?
C58 N3 Pd1 119.2(3) . . ?
C58 N3 C54 120.0 . . ?
C54 N3 Pd1 120.1(3) . . ?
N3 C54 H54 120.0 . . ?
C55 C54 N3 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C60 C59 C57 179.1(9) . . ?
C59 C60 C61 175.5(10) . . ?
C66 C61 C60 121.6(5) . . ?
C66 C61 C62 120.0 . . ?
C62 C61 C60 118.4(5) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C74 119.1(6) . . ?
C64 C65 C74 120.6(6) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C67 121.7(5) . . ?
C62 C63 C67 118.3(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C68 C67 C63 172.5(10) . . ?
C67 C68 C69 178.4(8) . . ?
C70 C69 C68 116.8(5) . . ?
C70 C69 C73 120.0 . . ?
C73 C69 C68 123.2(5) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 N10 120.0 . . ?
N10 C70 H70 120.0 . . ?
C70 N10 Pd3 118.5(2) . . ?
C71 N10 Pd3 121.5(2) . . ?
C71 N10 C70 120.0 . . ?
N10 C71 H71 120.0 . . ?
C72 C71 N10 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C69 C73 H73 120.0 . . ?
C72 C73 C69 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C65 173.9(11) . . ?
C74 C75 C76 176.0(10) . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C86 122.3(6) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 C86 117.6(6) . . ?
C84 C85 H85 120.0 . . ?
N4 C85 C84 120.0 . . ?
N4 C85 H85 120.0 . . ?
C85 N4 Pd1 118.7(3) . . ?
C85 N4 C81 120.0 . . ?
C81 N4 Pd1 121.3(3) . . ?
N4 C81 H81 120.0 . . ?
C82 C81 N4 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C87 C86 C84 176.3(10) . . ?
C86 C87 C88 178.8(11) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 C94 118.9(6) . . ?
C91 C90 C94 121.1(6) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 C87 120.9(6) . . ?
C89 C88 C93 120.0 . . ?
C93 C88 C87 119.1(6) . . ?
C88 C93 H93 120.0 . . ?
C92 C93 C88 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 C100 120.0(5) . . ?
C91 C92 C100 120.0(5) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C95 C94 C90 171.6(12) . . ?
C94 C95 C96 178.5(13) . . ?
C101 C100 C92 179.5(8) . . ?
C100 C101 C102 176.1(7) . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C102 120.0 . . ?
C102 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C105 C104 N21 120.0 . . ?
N21 C104 H104 120.0 . . ?
C104 N21 Pd6 121.20(19) . . ?
C103 N21 Pd6 118.77(19) . . ?
C103 N21 C104 120.0 . . ?
N21 C103 H103 120.0 . . ?
N21 C103 C102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C106 C102 C101 123.8(4) . . ?
C103 C102 C101 116.2(4) . . ?
C103 C102 C106 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 C113 123.2(3) . . ?
C108 C109 C113 116.8(3) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
N7 C112 C111 120.0 . . ?
N7 C112 H112 120.0 . . ?
C112 N7 Pd2 122.11(16) . . ?
C112 N7 C108 120.0 . . ?
C108 N7 Pd2 117.74(16) . . ?
C109 C108 H108 120.0 . . ?
N7 C108 C109 120.0 . . ?
N7 C108 H108 120.0 . . ?
C114 C113 C109 175.4(6) . . ?
C113 C114 C115 176.8(6) . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 C121 121.2(3) . . ?
C118 C117 C121 118.8(3) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 C128 120.3(3) . . ?
C120 C119 C118 120.0 . . ?
C120 C119 C128 119.7(3) . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C115 C120 H120 120.0 . . ?
C116 C115 C114 121.1(3) . . ?
C120 C115 C114 118.7(3) . . ?
C120 C115 C116 120.0 . . ?
C122 C121 C117 177.6(6) . . ?
C121 C122 C123 178.0(5) . . ?
N23 C125 H125 120.0 . . ?
N23 C125 C126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 N23 Pd6 120.70(17) . . ?
C125 N23 C124 120.0 . . ?
C124 N23 Pd6 118.92(17) . . ?
N23 C124 H124 120.0 . . ?
C123 C124 N23 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C123 C122 116.9(3) . . ?
C124 C123 C127 120.0 . . ?
C127 C123 C122 123.1(3) . . ?
C123 C127 H127 120.0 . . ?
C123 C127 C126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C129 C128 C119 179.6(7) . . ?
C128 C129 C130 177.5(7) . . ?
C134 C130 C129 122.8(3) . . ?
C134 C130 C131 120.0 . . ?
C131 C130 C129 117.2(3) . . ?
C130 C134 H134 120.0 . . ?
C133 C134 C130 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C133 C132 N16 120.0 . . ?
N16 C132 H132 120.0 . . ?
C132 N16 Pd4 120.98(18) . . ?
C132 N16 C131 120.0 . . ?
C131 N16 Pd4 119.00(18) . . ?
C130 C131 H131 120.0 . . ?
N16 C131 C130 120.0 . . ?
N16 C131 H131 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 C140 116.7(4) . . ?
C137 C138 C140 123.3(4) . . ?
C138 C139 H139 120.0 . . ?
N12 C139 C138 120.0 . . ?
N12 C139 H139 120.0 . . ?
C139 N12 Pd3 118.45(19) . . ?
C139 N12 C135 120.0 . . ?
C135 N12 Pd3 121.47(19) . . ?
N12 C135 H135 120.0 . . ?
N12 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 H137 120.0 . . ?
C141 C140 C138 178.3(8) . . ?
C140 C141 C142 178.6(8) . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C142 C141 119.5(3) . . ?
C147 C142 C141 120.5(3) . . ?
C147 C142 C143 120.0 . . ?
C142 C147 H147 120.0 . . ?
C146 C147 C142 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 C148 120.7(3) . . ?
C145 C146 C148 119.2(3) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C143 C144 C155 120.0(3) . . ?
C145 C144 C143 120.0 . . ?
C145 C144 C155 120.0(3) . . ?
C149 C148 C146 177.8(6) . . ?
C148 C149 C150 175.2(6) . . ?
N8 C152 H152 120.0 . . ?
N8 C152 C153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 N8 Pd2 121.09(15) . . ?
C152 N8 C151 120.0 . . ?
C151 N8 Pd2 118.91(16) . . ?
N8 C151 H151 120.0 . . ?
N8 C151 C150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 C150 C149 117.0(3) . . ?
C154 C150 C149 123.0(3) . . ?
C154 C150 C151 120.0 . . ?
C150 C154 H154 120.0 . . ?
C150 C154 C153 120.0 . . ?
C153 C154 H154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C156 C155 C144 179.5(8) . . ?
C155 C156 C157 178.4(8) . . ?
C162 C166 C165 120.0 . . ?
C162 C166 C167 116.9(4) . . ?
C165 C166 C167 123.1(4) . . ?
C166 C162 H162 120.0 . . ?
C166 C162 N11 120.0 . . ?
N11 C162 H162 120.0 . . ?
C162 N11 Pd3 118.6(2) . . ?
C163 N11 Pd3 121.3(2) . . ?
C163 N11 C162 120.0 . . ?
N11 C163 H163 120.0 . . ?
N11 C163 C164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C168 C167 C166 176.2(8) . . ?
C167 C168 C169 177.2(11) . . ?
C174 C169 C168 119.7(6) . . ?
C174 C169 C170 120.0 . . ?
C170 C169 C168 120.3(6) . . ?
C169 C174 H174 120.0 . . ?
C173 C174 C169 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C173 C175 118.8(6) . . ?
C172 C173 C174 120.0 . . ?
C172 C173 C175 121.2(6) . . ?
C173 C172 H172 120.0 . . ?
C173 C172 C171 120.0 . . ?
C171 C172 H172 120.0 . . ?
C172 C171 C170 120.0 . . ?
C172 C171 C182 116.3(5) . . ?
C170 C171 C182 123.5(5) . . ?
C169 C170 H170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C171 C170 H170 120.0 . . ?
C176 C175 C173 175.3(12) . . ?
C175 C176 C177 177.9(13) . . ?
C183 C182 C171 174.9(9) . . ?
C182 C183 C185 173.6(9) . . ?
C192 C191 H191 120.0 . . ?
C192 C191 C190 120.0 . . ?
C190 C191 H191 120.0 . . ?
C193 C192 C191 120.0 . . ?
C194 C192 C191 122.1(5) . . ?
C194 C192 C193 117.9(5) . . ?
C192 C193 H193 120.0 . . ?
C192 C193 N20 120.0 . . ?
N20 C193 H193 120.0 . . ?
C193 N20 Pd5 118.3(3) . . ?
C216 N20 Pd5 121.5(3) . . ?
C216 N20 C193 120.0 . . ?
N20 C216 H216 120.0 . . ?
N20 C216 C190 120.0 . . ?
C190 C216 H216 120.0 . . ?
C191 C190 H190 120.0 . . ?
C216 C190 C191 120.0 . . ?
C216 C190 H190 120.0 . . ?
C195 C194 C192 177.5(9) . . ?
C194 C195 C196 179.0(8) . . ?
C201 C196 C195 121.1(4) . . ?
C201 C196 C198 120.0 . . ?
C198 C196 C195 118.8(4) . . ?
C196 C201 H201 120.0 . . ?
C200 C201 C196 120.0 . . ?
C200 C201 H201 120.0 . . ?
C201 C200 C199 120.0 . . ?
C201 C200 C202 120.8(4) . . ?
C199 C200 C202 119.2(4) . . ?
C200 C199 H199 120.0 . . ?
C197 C199 C200 120.0 . . ?
C197 C199 H199 120.0 . . ?
C199 C197 C209 122.0(4) . . ?
C198 C197 C199 120.0 . . ?
C198 C197 C209 118.0(4) . . ?
C196 C198 H198 120.0 . . ?
C197 C198 C196 120.0 . . ?
C197 C198 H198 120.0 . . ?
C203 C202 C200 176.3(7) . . ?
C202 C203 C204 177.4(7) . . ?
C208 C204 C203 123.7(4) . . ?
C208 C204 C205 120.0 . . ?
C205 C204 C203 116.3(4) . . ?
C204 C208 H208 120.0 . . ?
C204 C208 C207 120.0 . . ?
C207 C208 H208 120.0 . . ?
C208 C207 H207 120.0 . . ?
C206 C207 C208 120.0 . . ?
C206 C207 H207 120.0 . . ?
C207 C206 H206 120.0 . . ?
C207 C206 N15 120.0 . . ?
N15 C206 H206 120.0 . . ?
C206 N15 Pd4 121.3(2) . . ?
C205 N15 Pd4 118.5(2) . . ?
C205 N15 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
N15 C205 C204 120.0 . . ?
N15 C205 H205 120.0 . . ?
C210 C209 C197 173.7(7) . . ?
C209 C210 C211 175.2(7) . . ?
C215 C211 C210 122.8(4) . . ?
C215 C211 C212 120.0 . . ?
C212 C211 C210 117.0(4) . . ?
C211 C215 H215 120.0 . . ?
C211 C215 C214 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C213 H213 120.0 . . ?
N22 C213 C214 120.0 . . ?
N22 C213 H213 120.0 . . ?
C213 N22 Pd6 121.53(18) . . ?
C213 N22 C212 120.0 . . ?
C212 N22 Pd6 118.43(18) . . ?
C211 C212 H212 120.0 . . ?
N22 C212 C211 120.0 . . ?
N22 C212 H212 120.0 . . ?
F1 B1 F4 103.7(14) . . ?
F2 B1 F1 119.3(14) . . ?
F2 B1 F3 110.2(13) . . ?
F2 B1 F4 104.7(14) . . ?
F3 B1 F1 108.2(13) . . ?
F3 B1 F4 110.3(15) . . ?
F6 B2 F5 108.8(8) . . ?
F6 B2 F8 110.2(8) . . ?
F7 B2 F5 109.6(8) . . ?
F7 B2 F6 113.1(7) . . ?
F7 B2 F8 111.2(9) . . ?
F8 B2 F5 103.6(7) . . ?
F9 B3 F11 124.9(14) . . ?
F9 B3 F12 104.2(11) . . ?
F10 B3 F9 114.6(11) . . ?
F10 B3 F11 103.5(10) . . ?
F10 B3 F12 110.9(13) . . ?
F11 B3 F12 97.0(11) . . ?
F14 B4 F13 109.6(11) . . ?
F14 B4 F16 108.8(10) . . ?
F15 B4 F13 102.8(10) . . ?
F15 B4 F14 114.3(11) . . ?
F15 B4 F16 100.1(9) . . ?
F16 B4 F13 121.0(12) . . ?
F17 B5 F18 108.8(6) . . ?
F17 B5 F19 113.7(6) . . ?
F17 B5 F20 108.4(6) . . ?
F19 B5 F18 105.7(6) . . ?
F19 B5 F20 111.2(6) . . ?
F20 B5 F18 108.8(6) . . ?
F21 B6 F22 113.0(13) . . ?
F21 B6 F23 114.4(13) . . ?
F21 B6 F24 109.5(12) . . ?
F22 B6 F24 108.4(13) . . ?
F23 B6 F22 105.3(12) . . ?
F23 B6 F24 105.8(12) . . ?
F25 B7 F26 109.3(5) . . ?
F25 B7 F27 108.5(5) . . ?
F25 B7 F28 111.1(5) . . ?
F27 B7 F26 108.0(5) . . ?
F27 B7 F28 110.7(5) . . ?
F28 B7 F26 109.1(5) . . ?
F30 B8 F29 108.9(6) . . ?
F30 B8 F32 109.6(6) . . ?
F31 B8 F29 110.0(6) . . ?
F31 B8 F30 109.8(5) . . ?
F31 B8 F32 110.3(6) . . ?
F32 B8 F29 108.3(5) . . ?
F33 B9 F34 109.5(6) . . ?
F33 B9 F35 111.5(6) . . ?
F35 B9 F34 108.9(6) . . ?
F36 B9 F33 111.9(6) . . ?
F36 B9 F34 103.6(6) . . ?
F36 B9 F35 111.2(7) . . ?
H23A C233 H23B 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C234 C233 H23A 109.5 . . ?
C234 C233 H23B 109.5 . . ?
C234 C233 H23C 109.5 . . ?
N35 C234 C233 178.1(12) . . ?
N39 C255 C256 175.9(12) . . ?
C255 C256 H25A 109.5 . . ?
C255 C256 H25B 109.5 . . ?
C255 C256 H25C 109.5 . . ?
H25A C256 H25B 109.5 . . ?
H25A C256 H25C 109.5 . . ?
H25B C256 H25C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C242 C241 H24A 109.5 . . ?
C242 C241 H24B 109.5 . . ?
C242 C241 H24C 109.5 . . ?
N40 C242 C241 172.1(12) . . ?
H23D C239 H23E 109.5 . . ?
H23D C239 H23F 109.5 . . ?
H23E C239 H23F 109.5 . . ?
C240 C239 H23D 109.5 . . ?
C240 C239 H23E 109.5 . . ?
C240 C239 H23F 109.5 . . ?
N43 C240 C239 177.6(15) . . ?
N44 C235 C236 175.8(12) . . ?
C235 C236 H23G 109.5 . . ?
C235 C236 H23H 109.5 . . ?
C235 C236 H23I 109.5 . . ?
H23G C236 H23H 109.5 . . ?
H23G C236 H23I 109.5 . . ?
H23H C236 H23I 109.5 . . ?
H23J C237 H23K 109.5 . . ?
H23J C237 H23L 109.5 . . ?
H23K C237 H23L 109.5 . . ?
C238 C237 H23J 109.5 . . ?
C238 C237 H23K 109.5 . . ?
C238 C237 H23L 109.5 . . ?
N45 C238 C237 175.7(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.008(3) . ?
Pd1 N2 2.004(4) . ?
Pd1 N3 2.039(4) . ?
Pd1 N4 1.994(4) . ?
Pd2 N5 2.016(2) . ?
Pd2 N6 2.010(3) . ?
Pd2 N7 2.010(3) . ?
Pd2 N8 2.007(2) . ?
Pd3 N9 2.011(3) . ?
Pd3 N10 2.003(3) . ?
Pd3 N12 2.013(3) . ?
Pd3 N11 2.006(3) . ?
Pd4 N13 2.009(3) . ?
Pd4 N14 2.013(3) . ?
Pd4 N16 2.017(3) . ?
Pd4 N15 2.012(3) . ?
Pd5 N17 2.050(6) . ?
Pd5 N18 2.025(4) . ?
Pd5 N19 1.932(6) . ?
Pd5 N20 2.020(4) . ?
Pd6 N24 2.019(3) . ?
Pd6 N21 2.005(3) . ?
Pd6 N23 2.002(2) . ?
Pd6 N22 2.005(3) . ?
N13 C159 1.3900 . ?
N13 C158 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 H160 0.9500 . ?
C160 C161 1.3900 . ?
C161 H161 0.9500 . ?
C161 C157 1.3900 . ?
C157 C158 1.3900 . ?
C157 C156 1.422(7) . ?
C158 H158 0.9500 . ?
N14 C184 1.3900 . ?
N14 C188 1.3900 . ?
C184 H184 0.9500 . ?
C184 C185 1.3900 . ?
C185 C186 1.3900 . ?
C185 C183 1.353(10) . ?
C186 H186 0.9500 . ?
C186 C187 1.3900 . ?
C187 H187 0.9500 . ?
C187 C188 1.3900 . ?
C188 H188 0.9500 . ?
N17 C179 1.3900 . ?
N17 C178 1.3900 . ?
C179 H179 0.9500 . ?
C179 C180 1.3900 . ?
C180 H180 0.9500 . ?
C180 C181 1.3900 . ?
C181 H181 0.9500 . ?
C181 C177 1.3900 . ?
C177 C178 1.3900 . ?
C177 C176 1.433(12) . ?
C178 H178 0.9500 . ?
N18 C78 1.3900 . ?
N18 C77 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C76 1.3900 . ?
C76 C77 1.3900 . ?
C76 C75 1.413(11) . ?
C77 H77 0.9500 . ?
N19 C99 1.3900 . ?
N19 C189 1.3900 . ?
C99 H99 0.9500 . ?
C99 C96 1.3900 . ?
C96 C97 1.3900 . ?
C96 C95 1.407(13) . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C189 1.3900 . ?
C189 H189 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C6 1.425(7) . ?
C6 C7 1.191(9) . ?
C7 C8 1.424(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 C21 1.434(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C14 1.428(6) . ?
C14 C15 1.201(8) . ?
C15 C17 1.422(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 N5 1.3900 . ?
N5 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C21 C22 1.197(8) . ?
C22 C23 1.414(7) . ?
C25 H25 0.9500 . ?
C25 N24 1.3900 . ?
C25 C26 1.3900 . ?
N24 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C28 N2 1.3900 . ?
C29 C30 1.3900 . ?
C29 C33 1.437(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 N2 1.3900 . ?
C33 C34 1.160(10) . ?
C34 C35 1.451(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C39 C47 1.442(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C41 1.443(7) . ?
C41 C42 1.192(8) . ?
C42 C43 1.419(6) . ?
C45 H45 0.9500 . ?
C45 C107 1.3900 . ?
C45 N6 1.3900 . ?
C107 H107 0.9500 . ?
C107 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 N6 1.3900 . ?
C47 C48 1.203(9) . ?
C48 C49 1.410(7) . ?
C49 C50 1.3900 . ?
C49 C53 1.3900 . ?
C50 H50 0.9500 . ?
C50 N9 1.3900 . ?
N9 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C57 C59 1.404(12) . ?
C58 H58 0.9500 . ?
C58 N3 1.3900 . ?
N3 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C59 C60 1.217(13) . ?
C60 C61 1.404(12) . ?
C61 C66 1.3900 . ?
C61 C62 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C65 C74 1.415(11) . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C63 C67 1.421(8) . ?
C62 H62 0.9500 . ?
C67 C68 1.207(10) . ?
C68 C69 1.409(8) . ?
C69 C70 1.3900 . ?
C69 C73 1.3900 . ?
C70 H70 0.9500 . ?
C70 N10 1.3900 . ?
N10 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.214(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C83 C82 1.3900 . ?
C84 C85 1.3900 . ?
C84 C86 1.428(12) . ?
C85 H85 0.9500 . ?
C85 N4 1.3900 . ?
N4 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C86 C87 1.219(13) . ?
C87 C88 1.436(12) . ?
C90 C89 1.3900 . ?
C90 C91 1.3900 . ?
C90 C94 1.466(12) . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 C91 1.3900 . ?
C92 C100 1.412(8) . ?
C91 H91 0.9500 . ?
C94 C95 1.216(14) . ?
C100 C101 1.209(10) . ?
C101 C102 1.424(8) . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C106 C102 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 N21 1.3900 . ?
N21 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C109 C110 1.3900 . ?
C109 C108 1.3900 . ?
C109 C113 1.440(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 N7 1.3900 . ?
N7 C108 1.3900 . ?
C108 H108 0.9500 . ?
C113 C114 1.179(7) . ?
C114 C115 1.444(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C116 C115 1.3900 . ?
C117 C118 1.3900 . ?
C117 C121 1.427(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
C119 C128 1.430(6) . ?
C120 H120 0.9500 . ?
C120 C115 1.3900 . ?
C121 C122 1.197(8) . ?
C122 C123 1.426(6) . ?
C125 H125 0.9500 . ?
C125 N23 1.3900 . ?
C125 C126 1.3900 . ?
N23 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C123 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C128 C129 1.211(8) . ?
C129 C130 1.404(6) . ?
C130 C134 1.3900 . ?
C130 C131 1.3900 . ?
C134 H134 0.9500 . ?
C134 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 N16 1.3900 . ?
N16 C131 1.3900 . ?
C131 H131 0.9500 . ?
C138 C139 1.3900 . ?
C138 C137 1.3900 . ?
C138 C140 1.453(7) . ?
C139 H139 0.9500 . ?
C139 N12 1.3900 . ?
N12 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 H137 0.9500 . ?
C140 C141 1.151(8) . ?
C141 C142 1.462(7) . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C143 C144 1.3900 . ?
C142 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 C145 1.3900 . ?
C146 C148 1.436(6) . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 C155 1.448(6) . ?
C148 C149 1.199(7) . ?
C149 C150 1.425(6) . ?
C152 H152 0.9500 . ?
C152 N8 1.3900 . ?
C152 C153 1.3900 . ?
N8 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C150 1.3900 . ?
C150 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C153 1.3900 . ?
C153 H153 0.9500 . ?
C155 C156 1.191(8) . ?
C166 C162 1.3900 . ?
C166 C165 1.3900 . ?
C166 C167 1.408(8) . ?
C162 H162 0.9500 . ?
C162 N11 1.3900 . ?
N11 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 H164 0.9500 . ?
C164 C165 1.3900 . ?
C165 H165 0.9500 . ?
C167 C168 1.227(10) . ?
C168 C169 1.406(9) . ?
C169 C174 1.3900 . ?
C169 C170 1.3900 . ?
C174 H174 0.9500 . ?
C174 C173 1.3900 . ?
C173 C172 1.3900 . ?
C173 C175 1.458(11) . ?
C172 H172 0.9500 . ?
C172 C171 1.3900 . ?
C171 C170 1.3900 . ?
C171 C182 1.458(11) . ?
C170 H170 0.9500 . ?
C175 C176 1.141(13) . ?
C182 C183 1.212(12) . ?
C191 H191 0.9500 . ?
C191 C192 1.3900 . ?
C191 C190 1.3900 . ?
C192 C193 1.3900 . ?
C192 C194 1.374(9) . ?
C193 H193 0.9500 . ?
C193 N20 1.3900 . ?
N20 C216 1.3900 . ?
C216 H216 0.9500 . ?
C216 C190 1.3900 . ?
C190 H190 0.9500 . ?
C194 C195 1.185(10) . ?
C195 C196 1.469(9) . ?
C196 C201 1.3900 . ?
C196 C198 1.3900 . ?
C201 H201 0.9500 . ?
C201 C200 1.3900 . ?
C200 C199 1.3900 . ?
C200 C202 1.427(8) . ?
C199 H199 0.9500 . ?
C199 C197 1.3900 . ?
C197 C198 1.3900 . ?
C197 C209 1.441(7) . ?
C198 H198 0.9500 . ?
C202 C203 1.209(9) . ?
C203 C204 1.428(8) . ?
C204 C208 1.3900 . ?
C204 C205 1.3900 . ?
C208 H208 0.9500 . ?
C208 C207 1.3900 . ?
C207 H207 0.9500 . ?
C207 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 N15 1.3900 . ?
N15 C205 1.3900 . ?
C205 H205 0.9500 . ?
C209 C210 1.186(8) . ?
C210 C211 1.437(6) . ?
C211 C215 1.3900 . ?
C211 C212 1.3900 . ?
C215 H215 0.9500 . ?
C215 C214 1.3900 . ?
C214 H214 0.9500 . ?
C214 C213 1.3900 . ?
C213 H213 0.9500 . ?
C213 N22 1.3900 . ?
N22 C212 1.3900 . ?
C212 H212 0.9500 . ?
F1 B1 1.384(12) . ?
F2 B1 1.364(12) . ?
F3 B1 1.382(12) . ?
F4 B1 1.389(12) . ?
F5 B2 1.379(9) . ?
F6 B2 1.355(8) . ?
F7 B2 1.327(8) . ?
F8 B2 1.366(9) . ?
F9 B3 1.340(10) . ?
F10 B3 1.318(11) . ?
F11 B3 1.356(11) . ?
F12 B3 1.377(11) . ?
F13 B4 1.409(10) . ?
F14 B4 1.380(10) . ?
F15 B4 1.347(11) . ?
F16 B4 1.399(10) . ?
F17 B5 1.351(8) . ?
F18 B5 1.374(7) . ?
F19 B5 1.358(7) . ?
F20 B5 1.371(7) . ?
F21 B6 1.387(11) . ?
F22 B6 1.391(12) . ?
F23 B6 1.388(12) . ?
F24 B6 1.393(12) . ?
F25 B7 1.381(7) . ?
F26 B7 1.392(7) . ?
F27 B7 1.380(7) . ?
F28 B7 1.384(6) . ?
F29 B8 1.389(7) . ?
F30 B8 1.379(7) . ?
F31 B8 1.362(7) . ?
F32 B8 1.380(7) . ?
F33 B9 1.361(7) . ?
F34 B9 1.403(8) . ?
F35 B9 1.381(8) . ?
F36 B9 1.356(8) . ?
N35 C234 1.101(9) . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C233 C234 1.456(11) . ?
N39 C255 1.179(11) . ?
C255 C256 1.445(12) . ?
C256 H25A 0.9800 . ?
C256 H25B 0.9800 . ?
C256 H25C 0.9800 . ?
N40 C242 1.133(10) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C241 C242 1.457(11) . ?
N43 C240 1.133(11) . ?
C239 H23D 0.9800 . ?
C239 H23E 0.9800 . ?
C239 H23F 0.9800 . ?
C239 C240 1.489(12) . ?
N44 C235 1.152(12) . ?
C235 C236 1.470(13) . ?
C236 H23G 0.9800 . ?
C236 H23H 0.9800 . ?
C236 H23I 0.9800 . ?
N45 C238 1.171(11) . ?
C237 H23J 0.9800 . ?
C237 H23K 0.9800 . ?
C237 H23L 0.9800 . ?
C237 C238 1.441(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C5 C4 -179.3(3) . . . . ?
Pd1 N3 C54 C55 170.1(4) . . . . ?
Pd1 N4 C81 C82 178.3(4) . . . . ?
Pd2 N5 C20 C19 167.0(3) . . . . ?
Pd2 N7 C108 C109 -175.6(2) . . . . ?
Pd2 N8 C151 C150 -179.8(3) . . . . ?
Pd3 N9 C51 C52 172.8(3) . . . . ?
Pd3 N10 C71 C72 178.6(3) . . . . ?
Pd3 N12 C135 C136 -176.8(3) . . . . ?
Pd3 N11 C163 C164 177.2(4) . . . . ?
Pd4 N13 C159 C160 174.2(3) . . . . ?
Pd4 N13 C158 C157 -174.1(3) . . . . ?
Pd4 N14 C184 C185 -175.9(3) . . . . ?
Pd4 N14 C188 C187 175.8(3) . . . . ?
Pd4 N16 C131 C130 -178.4(3) . . . . ?
Pd4 N15 C205 C204 175.2(3) . . . . ?
Pd5 N17 C179 C180 171.7(5) . . . . ?
Pd5 N17 C178 C177 -171.7(5) . . . . ?
Pd5 N18 C78 C79 172.7(4) . . . . ?
Pd5 N18 C77 C76 -172.9(4) . . . . ?
Pd5 N19 C99 C96 179.4(4) . . . . ?
Pd5 N19 C189 C98 -179.4(4) . . . . ?
Pd5 N20 C216 C190 174.8(4) . . . . ?
Pd6 N24 C24 C23 -172.6(3) . . . . ?
Pd6 N21 C103 C102 178.1(3) . . . . ?
Pd6 N23 C124 C123 -173.0(3) . . . . ?
Pd6 N22 C212 C211 -177.7(2) . . . . ?
N13 C159 C160 C161 0.0 . . . . ?
C159 N13 C158 C157 0.0 . . . . ?
C159 C160 C161 C157 0.0 . . . . ?
C160 C161 C157 C158 0.0 . . . . ?
C160 C161 C157 C156 -179.2(5) . . . . ?
C161 C157 C158 N13 0.0 . . . . ?
C158 N13 C159 C160 0.0 . . . . ?
N14 C184 C185 C186 0.0 . . . . ?
N14 C184 C185 C183 177.9(5) . . . . ?
C184 N14 C188 C187 0.0 . . . . ?
C184 C185 C186 C187 0.0 . . . . ?
C185 C186 C187 C188 0.0 . . . . ?
C186 C187 C188 N14 0.0 . . . . ?
C188 N14 C184 C185 0.0 . . . . ?
N17 C179 C180 C181 0.0 . . . . ?
C179 N17 C178 C177 0.0 . . . . ?
C179 C180 C181 C177 0.0 . . . . ?
C180 C181 C177 C178 0.0 . . . . ?
C180 C181 C177 C176 174.7(8) . . . . ?
C181 C177 C178 N17 0.0 . . . . ?
C178 N17 C179 C180 0.0 . . . . ?
N18 C78 C79 C80 0.0 . . . . ?
C78 N18 C77 C76 0.0 . . . . ?
C78 C79 C80 C76 0.0 . . . . ?
C79 C80 C76 C77 0.0 . . . . ?
C79 C80 C76 C75 -175.5(8) . . . . ?
C80 C76 C77 N18 0.0 . . . . ?
C77 N18 C78 C79 0.0 . . . . ?
N19 C99 C96 C97 0.0 . . . . ?
N19 C99 C96 C95 -178.4(7) . . . . ?
C99 N19 C189 C98 0.0 . . . . ?
C99 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C189 0.0 . . . . ?
C97 C98 C189 N19 0.0 . . . . ?
C189 N19 C99 C96 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 178.4(6) . . . . ?
C2 C1 N1 Pd1 179.2(3) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C4 C6 -178.4(6) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C7 C8 C13 C12 -179.3(5) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C14 -176.4(5) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C12 C21 178.4(5) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C10 C14 176.4(5) . . . . ?
C10 C9 C8 C7 179.3(5) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C15 C17 C16 N5 -178.9(5) . . . . ?
C18 C17 C16 N5 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C16 N5 Pd2 -167.0(3) . . . . ?
C17 C16 N5 C20 0.0 . . . . ?
C16 N5 C20 C19 0.0 . . . . ?
N5 C20 C19 C18 0.0 . . . . ?
C19 C18 C17 C15 178.8(5) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C21 C12 C11 C10 -178.4(5) . . . . ?
C22 C23 C27 C26 177.1(5) . . . . ?
C25 N24 C24 C23 0.0 . . . . ?
N24 C25 C26 C27 0.0 . . . . ?
N24 C24 C23 C22 -177.2(5) . . . . ?
N24 C24 C23 C27 0.0 . . . . ?
C24 C23 C27 C26 0.0 . . . . ?
C23 C27 C26 C25 0.0 . . . . ?
C26 C25 N24 Pd6 172.4(3) . . . . ?
C26 C25 N24 C24 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 N2 Pd1 -179.6(4) . . . . ?
C29 C28 N2 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 N2 0.0 . . . . ?
C31 C32 N2 Pd1 179.6(4) . . . . ?
C31 C32 N2 C28 0.0 . . . . ?
N2 C28 C29 C30 0.0 . . . . ?
N2 C28 C29 C33 179.2(7) . . . . ?
C33 C29 C30 C31 -179.2(7) . . . . ?
C34 C35 C40 C39 -177.7(6) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C41 -178.7(5) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C35 C40 C39 C47 -175.5(5) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C38 C37 C41 178.6(5) . . . . ?
C37 C36 C35 C34 177.7(6) . . . . ?
C37 C36 C35 C40 0.0 . . . . ?
C42 C43 C44 N6 176.3(4) . . . . ?
C45 C107 C46 C43 0.0 . . . . ?
C107 C45 N6 Pd2 172.9(2) . . . . ?
C107 C45 N6 C44 0.0 . . . . ?
C107 C46 C43 C42 -176.0(4) . . . . ?
C107 C46 C43 C44 0.0 . . . . ?
C46 C43 C44 N6 0.0 . . . . ?
C43 C44 N6 Pd2 -173.0(2) . . . . ?
C43 C44 N6 C45 0.0 . . . . ?
N6 C45 C107 C46 0.0 . . . . ?
C47 C39 C38 C37 175.4(5) . . . . ?
C48 C49 C50 N9 179.2(5) . . . . ?
C48 C49 C53 C52 -179.2(5) . . . . ?
C49 C50 N9 Pd3 -172.7(3) . . . . ?
C49 C50 N9 C51 0.0 . . . . ?
C50 C49 C53 C52 0.0 . . . . ?
C50 N9 C51 C52 0.0 . . . . ?
N9 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C49 0.0 . . . . ?
C53 C49 C50 N9 0.0 . . . . ?
C57 C58 N3 Pd1 -170.2(4) . . . . ?
C57 C58 N3 C54 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 N3 C54 C55 0.0 . . . . ?
N3 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C56 C57 C58 N3 0.0 . . . . ?
C59 C57 C58 N3 -177.9(7) . . . . ?
C59 C57 C56 C55 177.8(7) . . . . ?
C60 C61 C66 C65 178.9(6) . . . . ?
C60 C61 C62 C63 -178.9(6) . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C61 C66 C65 C74 -174.3(6) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C65 C64 C63 C67 -178.8(5) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C63 C62 C61 178.8(5) . . . . ?
C68 C69 C70 N10 -179.7(5) . . . . ?
C68 C69 C73 C72 179.7(6) . . . . ?
C69 C70 N10 Pd3 -178.6(3) . . . . ?
C69 C70 N10 C71 0.0 . . . . ?
C70 C69 C73 C72 0.0 . . . . ?
C70 N10 C71 C72 0.0 . . . . ?
N10 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C69 0.0 . . . . ?
C73 C69 C70 N10 0.0 . . . . ?
C74 C65 C64 C63 174.2(6) . . . . ?
C75 C76 C77 N18 175.9(7) . . . . ?
C83 C84 C85 N4 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C85 N4 Pd1 -178.4(3) . . . . ?
C84 C85 N4 C81 0.0 . . . . ?
C85 N4 C81 C82 0.0 . . . . ?
N4 C81 C82 C83 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C84 C86 -178.1(7) . . . . ?
C86 C84 C85 N4 178.2(7) . . . . ?
C87 C88 C93 C92 178.7(6) . . . . ?
C90 C89 C88 C87 -178.7(6) . . . . ?
C90 C89 C88 C93 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C88 C93 C92 C91 0.0 . . . . ?
C88 C93 C92 C100 -179.5(5) . . . . ?
C93 C92 C91 C90 0.0 . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C94 C90 C89 C88 179.0(6) . . . . ?
C94 C90 C91 C92 -179.0(6) . . . . ?
C95 C96 C97 C98 178.3(7) . . . . ?
C100 C92 C91 C90 179.5(5) . . . . ?
C106 C105 C104 N21 0.0 . . . . ?
C105 C106 C102 C101 179.7(6) . . . . ?
C105 C106 C102 C103 0.0 . . . . ?
C105 C104 N21 Pd6 -178.1(3) . . . . ?
C105 C104 N21 C103 0.0 . . . . ?
C104 N21 C103 C102 0.0 . . . . ?
N21 C103 C102 C101 -179.7(6) . . . . ?
N21 C103 C102 C106 0.0 . . . . ?
C102 C106 C105 C104 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C109 C108 N7 0.0 . . . . ?
C110 C111 C112 N7 0.0 . . . . ?
C111 C112 N7 Pd2 175.4(2) . . . . ?
C111 C112 N7 C108 0.0 . . . . ?
C112 N7 C108 C109 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C113 C109 C110 C111 -178.0(4) . . . . ?
C113 C109 C108 N7 178.1(4) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C116 C115 C114 176.2(4) . . . . ?
C117 C116 C115 C120 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C117 C118 C119 C128 179.5(4) . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C119 C120 C115 C114 -176.3(4) . . . . ?
C119 C120 C115 C116 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C115 C116 C117 C121 179.8(4) . . . . ?
C121 C117 C118 C119 -179.8(4) . . . . ?
C122 C123 C127 C126 -179.4(5) . . . . ?
C125 N23 C124 C123 0.0 . . . . ?
N23 C125 C126 C127 0.0 . . . . ?
N23 C124 C123 C122 179.5(4) . . . . ?
N23 C124 C123 C127 0.0 . . . . ?
C124 C123 C127 C126 0.0 . . . . ?
C123 C127 C126 C125 0.0 . . . . ?
C126 C125 N23 Pd6 172.8(3) . . . . ?
C126 C125 N23 C124 0.0 . . . . ?
C128 C119 C120 C115 -179.5(4) . . . . ?
C129 C130 C134 C133 177.8(5) . . . . ?
C129 C130 C131 N16 -177.9(5) . . . . ?
C130 C134 C133 C132 0.0 . . . . ?
C134 C130 C131 N16 0.0 . . . . ?
C134 C133 C132 N16 0.0 . . . . ?
C133 C132 N16 Pd4 178.4(3) . . . . ?
C133 C132 N16 C131 0.0 . . . . ?
C132 N16 C131 C130 0.0 . . . . ?
C131 C130 C134 C133 0.0 . . . . ?
C138 C139 N12 Pd3 176.9(3) . . . . ?
C138 C139 N12 C135 0.0 . . . . ?
C139 C138 C137 C136 0.0 . . . . ?
C139 N12 C135 C136 0.0 . . . . ?
N12 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C137 C138 C139 N12 0.0 . . . . ?
C140 C138 C139 N12 179.8(5) . . . . ?
C140 C138 C137 C136 -179.8(5) . . . . ?
C141 C142 C147 C146 177.7(5) . . . . ?
C143 C142 C147 C146 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C142 C143 C144 C155 179.9(5) . . . . ?
C142 C147 C146 C145 0.0 . . . . ?
C142 C147 C146 C148 177.8(5) . . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C146 C145 C144 C155 -179.9(5) . . . . ?
C144 C143 C142 C141 -177.7(5) . . . . ?
C144 C143 C142 C147 0.0 . . . . ?
C148 C146 C145 C144 -177.8(5) . . . . ?
C149 C150 C154 C153 -179.8(5) . . . . ?
C152 N8 C151 C150 0.0 . . . . ?
N8 C152 C153 C154 0.0 . . . . ?
N8 C151 C150 C149 179.8(5) . . . . ?
N8 C151 C150 C154 0.0 . . . . ?
C151 C150 C154 C153 0.0 . . . . ?
C150 C154 C153 C152 0.0 . . . . ?
C153 C152 N8 Pd2 179.8(3) . . . . ?
C153 C152 N8 C151 0.0 . . . . ?
C156 C157 C158 N13 179.2(5) . . . . ?
C166 C162 N11 Pd3 -177.3(4) . . . . ?
C166 C162 N11 C163 0.0 . . . . ?
C162 C166 C165 C164 0.0 . . . . ?
C162 N11 C163 C164 0.0 . . . . ?
N11 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C165 C166 C162 N11 0.0 . . . . ?
C167 C166 C162 N11 -180.0(7) . . . . ?
C167 C166 C165 C164 180.0(7) . . . . ?
C168 C169 C174 C173 -179.4(6) . . . . ?
C168 C169 C170 C171 179.4(6) . . . . ?
C169 C174 C173 C172 0.0 . . . . ?
C169 C174 C173 C175 179.6(6) . . . . ?
C174 C169 C170 C171 0.0 . . . . ?
C174 C173 C172 C171 0.0 . . . . ?
C173 C172 C171 C170 0.0 . . . . ?
C173 C172 C171 C182 -175.3(6) . . . . ?
C172 C171 C170 C169 0.0 . . . . ?
C170 C169 C174 C173 0.0 . . . . ?
C175 C173 C172 C171 -179.6(7) . . . . ?
C176 C177 C178 N17 -175.1(7) . . . . ?
C182 C171 C170 C169 175.0(6) . . . . ?
C183 C185 C186 C187 -177.7(5) . . . . ?
C191 C192 C193 N20 0.0 . . . . ?
C192 C191 C190 C216 0.0 . . . . ?
C192 C193 N20 Pd5 -175.0(4) . . . . ?
C192 C193 N20 C216 0.0 . . . . ?
C193 N20 C216 C190 0.0 . . . . ?
N20 C216 C190 C191 0.0 . . . . ?
C190 C191 C192 C193 0.0 . . . . ?
C190 C191 C192 C194 178.2(7) . . . . ?
C194 C192 C193 N20 -178.3(7) . . . . ?
C195 C196 C201 C200 -177.5(5) . . . . ?
C195 C196 C198 C197 177.5(5) . . . . ?
C196 C201 C200 C199 0.0 . . . . ?
C196 C201 C200 C202 177.0(5) . . . . ?
C201 C196 C198 C197 0.0 . . . . ?
C201 C200 C199 C197 0.0 . . . . ?
C200 C199 C197 C198 0.0 . . . . ?
C200 C199 C197 C209 178.1(5) . . . . ?
C199 C197 C198 C196 0.0 . . . . ?
C198 C196 C201 C200 0.0 . . . . ?
C202 C200 C199 C197 -177.1(5) . . . . ?
C203 C204 C208 C207 178.9(5) . . . . ?
C203 C204 C205 N15 -179.0(5) . . . . ?
C204 C208 C207 C206 0.0 . . . . ?
C208 C204 C205 N15 0.0 . . . . ?
C208 C207 C206 N15 0.0 . . . . ?
C207 C206 N15 Pd4 -175.1(3) . . . . ?
C207 C206 N15 C205 0.0 . . . . ?
C206 N15 C205 C204 0.0 . . . . ?
C205 C204 C208 C207 0.0 . . . . ?
C209 C197 C198 C196 -178.2(5) . . . . ?
C210 C211 C215 C214 175.2(4) . . . . ?
C210 C211 C212 N22 -175.5(4) . . . . ?
C211 C215 C214 C213 0.0 . . . . ?
C215 C211 C212 N22 0.0 . . . . ?
C215 C214 C213 N22 0.0 . . . . ?
C214 C213 N22 Pd6 177.6(3) . . . . ?
C214 C213 N22 C212 0.0 . . . . ?
C213 N22 C212 C211 0.0 . . . . ?
C212 C211 C215 C214 0.0 . . . . ?
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
0.0000 -1.0000 0.0000 -0.0009 -0.0740 -0.0057
-0.0000 1.0000 -0.0000 0.0009 0.0740 0.0057
0.0000 -0.0000 -1.0000 -0.0259 -0.0110 0.0304
-0.0000 0.0000 1.0000 0.0259 0.0110 -0.0304
-1.0000 -0.0000 2.0000 0.1072 0.0050 -0.0132
-2.0000 1.0000 -2.0000 0.0599 0.0177 0.1618
1.0000 -1.0000 -2.0000 -0.1081 -0.0790 0.0074
1.0000 -1.0000 0.0000 -0.0563 -0.0569 -0.0534
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 -0.157 -0.235 0.000 7714.8 1299.9 '44 acetonitrile'
