#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:37:14 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303764 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719640.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_7719640
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
'C264 H192 N48 Pd6, 10(B F4), 2(C4 H8 O2), 6(C2 H3 N), 2[BF4]'
_chemical_formula_sum            'C284 H226 B12 F48 N54 O4 Pd6'
_chemical_formula_weight         6139.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7376(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.4258(3)
_cell_length_b                   34.96497(18)
_cell_length_c                   32.50283(12)
_cell_measurement_reflns_used    125103
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7430
_cell_measurement_theta_min      1.6580
_cell_volume                     47776.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.111a (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      100.00(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 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  75.00   0.50    1.00    --   66.04 -95.00  90.00   76
  2  ω     28.00  71.00   0.50    1.00    --   66.04 -95.00-180.00   86
  3  ω     28.00  61.00   0.50    1.00    --   66.04 -95.00 -30.00   66
  4  ω     32.00  70.00   0.50    1.00    --   66.04 -95.00-120.00   76
  5  ω     28.00  54.00   0.50    1.00    --   66.04 -95.00  30.00   52
  6  ω     34.00  73.00   0.50    1.00    --   66.04 -95.00 120.00   78
  7  ω     28.00  75.00   0.50    1.00    --   66.04 -95.00 -60.00   94
  8  ω   -104.00 -74.00   0.50    1.00    --  -67.39   0.00  30.00   60
  9  ω   -103.00 -73.00   0.50    1.00    --  -67.39   0.00  60.00   60
 10  ω   -104.00 -72.00   0.50    1.00    --  -67.39   0.00  90.00   64
 11  ω    -70.00 -35.00   0.50    1.00    --  -67.39 125.00-180.00   70
 12  ω   -102.00 -72.00   0.50    1.00    --  -67.39   0.00 120.00   60
 13  ω   -103.00 -36.00   0.50    1.00    --  -67.39 -15.00 150.00  134
 14  ω    -77.00 -25.00   0.50    1.00    --  -67.39 125.00-150.00  104
 15  ω    -75.00 -26.00   0.50    1.00    --  -69.31 125.00   0.00   98
 16  ω   -105.00 -80.00   0.50    1.00    --  -69.31   0.00-180.00   50
 17  ω    -94.00 -48.00   0.50    1.00    --  -69.31 -15.00  60.00   92
 18  ω   -103.00 -75.00   0.50    1.00    --  -69.31   0.00 -30.00   56
 19  ω     49.00  77.00   0.50    1.00    --   69.52 -95.00 150.00   56
 20  ω     34.00  77.00   0.50    1.00    --   69.52 -95.00   0.00   86
 21  ω     39.00 114.00   0.50    1.00    --   69.52  15.00 150.00  150
 22  ω     41.00 115.00   0.50    1.00    --   69.52  15.00  60.00  148
 23  ω    -97.00 -55.00   0.50    1.00    --  -74.80 115.00 -70.16   84
 24  ω   -113.00 -45.00   0.50    1.00    --  -74.80 142.00  64.67  136
 25  ω   -113.00 -76.00   0.50    1.00    --  -74.80 142.00 108.92   74
 26  ω    -73.00 -47.00   0.50    1.00    --  -74.80 151.00 -54.50   52
 27  ω    -65.00 -38.00   0.50    1.00    --  -74.80 142.00 108.92   54
 28  ω   -104.00 -41.00   0.50    1.00    --  -74.80 126.00   4.21  126
 29  ω    -56.00 -31.00   0.50    1.00    --  -74.80 128.00-136.59   50
 30  ω   -119.00 -89.00   0.50    1.00    --  -74.80 151.00 -54.50   60
 31  ω   -105.00 -62.00   0.50    1.00    --  -74.80 128.00-136.59   86
 32  ω     81.00 106.00   0.50    1.00    --   77.97-125.00-180.00   50
 33  ω     47.00  73.00   0.50    1.00    --   77.97-125.00 120.00   52
 34  ω     49.00  74.00   0.50    1.00    --   77.97-125.00-180.00   50
 35  ω     72.00 123.00   0.50    1.00    --   77.97  15.00-120.00  102
 36  ω     52.00 109.00   0.50    1.00    --   77.97  15.00 120.00  114
 37  ω     40.00  65.00   0.50    1.00    --   77.97 -95.00  30.00   50
 38  ω     56.00  82.00   0.50    1.00    --   77.97 -95.00-180.00   52
 39  ω     67.00 107.00   0.50    1.00    --   77.97  15.00 -30.00   80
 40  ω     81.00 106.00   0.50    1.00    --   77.97-125.00 150.00   50
 41  ω     52.00 114.00   0.50    1.00    --   77.97  15.00-180.00  124
 42  ω     40.00  65.00   0.50    1.00    --   77.97 -95.00-150.00   50
 43  ω     39.00 106.00   0.50    1.00    --   77.97-125.00   0.00  134
 44  ω     78.00 106.00   0.50    1.00    --   77.97-125.00-120.00   56
 45  ω     39.00  64.00   0.50    1.00    --   77.97-125.00-120.00   50
 46  ω     81.00 106.00   0.50    1.00    --   77.97-125.00  90.00   50
 47  ω     81.00 106.00   0.50    1.00    --   77.97-125.00-150.00   50
 48  ω     39.00  66.00   0.50    1.00    --   77.97-125.00-150.00   54
 49  ω     43.00 106.00   0.50    1.00    --   77.97-125.00  30.00  126
 50  ω     81.00 106.00   0.50    1.00    --   77.97-125.00 -30.00   50
 51  ω     36.00 106.00   0.50    1.00    --   77.97-125.00 -90.00  140
 52  ω     47.00 120.00   0.50    1.00    --   77.97  15.00  30.00  146
;
_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      -0.0357978000
_diffrn_orient_matrix_UB_12      -0.0086452000
_diffrn_orient_matrix_UB_13      -0.0020044000
_diffrn_orient_matrix_UB_21      -0.0068291000
_diffrn_orient_matrix_UB_22      0.0430564000
_diffrn_orient_matrix_UB_23      0.0035610000
_diffrn_orient_matrix_UB_31      -0.0039504000
_diffrn_orient_matrix_UB_32      0.0035813000
_diffrn_orient_matrix_UB_33      -0.0476410000
_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  0.0251
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            434846
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.045
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.111a (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    0.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             12432
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.893
_refine_diff_density_min         -2.415
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         48088
_refine_ls_number_restraints     3823
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36863
_reflns_number_total             48088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02223a2.cif
_cod_data_source_block           jm-633_2
_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_original_cell_volume        47776.2(4)
_cod_database_code               7719640
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C264 N48 Pd6 B12 F48'
_chemical_oxdiff_usercomment     'ACD-d3, EtOAc, ETHER'
_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   0.772
_shelx_estimated_absorpt_t_min   0.303
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C106-C109 = C206-C109
 1.5 with sigma of 0.01
 C103-N20 = C203-N20
 1.5 with sigma of 0.02
 C124-C113 = C124-C113
 1.5 with sigma of 0.01
 B3-F28 = B3-F11 = B3-F10 = B3-F9
 1.42 with sigma of 0.02
 C135-C136
 1.5 with sigma of 0.02
 B6-F20 = B6-F22 = B6-F23 = B6-F21
 1.42 with sigma of 0.02
 C82A-C78 = C78-C82B
 1.5 with sigma of 0.02
 N15-C85A = N15-C85B
 1.47 with sigma of 0.02
 O2-C134
 1.32 with sigma of 0.02
 O2-C135
 1.46 with sigma of 0.02
 O1-C134
 1.22 with sigma of 0.02
 N23-C227 = N23-C127
 1.4 with sigma of 0.02
 C133-C134
 1.49 with sigma of 0.02
 N27-C141
 1.14 with sigma of 0.02
 C141-C142
 1.46 with sigma of 0.02
 N26-C139
 1.14 with sigma of 0.02
 C139-C140
 1.46 with sigma of 0.02
 B5-F16 = B5-F19 = B5-F18 = B5-F17
 1.42 with sigma of 0.02
 N25-C137
 1.14 with sigma of 0.02
 C137-C138
 1.46 with sigma of 0.02
 B7-F24 = B7-F27 = B7-F26 = B7-F25
 1.42 with sigma of 0.02
 B2-F5 = B2-F8 = B2-F6 = B2-F7
 1.42 with sigma of 0.02
 B1-F2 = B1-F1 = B1-F4 = B1-F3
 1.42 with sigma of 0.02
 B4-F14 = B4-F15 = B4-F13 = B4-F12
 1.42 with sigma of 0.02
 O2-C136
 2.38 with sigma of 0.04
 O2-O1
 2.24 with sigma of 0.04
 O2-C133
 2.35 with sigma of 0.04
 O1-C133
 2.4 with sigma of 0.04
 N27-C142
 2.59 with sigma of 0.04
 N26-C140
 2.59 with sigma of 0.04
 N25-C138
 2.59 with sigma of 0.04
 C106-C109 \\sim C206-C109
 with sigma of 0.01
 C124-C113 \\sim C124-C113
 with sigma of 0.01
 N20-C203 \\sim N20-C103
 with sigma of 0.01
 N23-C127 \\sim N23-C227
 with sigma of 0.01
 F24-F27 \\sim F24-F26 \\sim F24-F25 \\sim F27-F26 \\sim F27-F25 \\sim F26-F25
 with sigma of 0.04
 B7-F24 \\sim B7-F27 \\sim B7-F26 \\sim B7-F25
 with sigma of 0.02
 F25-F24 \\sim F25-F27 \\sim F25-F26 \\sim F24-F27 \\sim F24-F26 \\sim F27-F26
 with sigma of 0.04
 B7-F25 \\sim B7-F24 \\sim B7-F27 \\sim B7-F26
 with sigma of 0.02
 F20-F22 \\sim F20-F23 \\sim F20-F21 \\sim F22-F23 \\sim F22-F21 \\sim F23-F21
 with sigma of 0.04
 B6-F20 \\sim B6-F22 \\sim B6-F23 \\sim B6-F21
 with sigma of 0.02
 F16-F19 \\sim F16-F18 \\sim F16-F17 \\sim F19-F18 \\sim F19-F17 \\sim F18-F17
 with sigma of 0.04
 B5-F16 \\sim B5-F19 \\sim B5-F18 \\sim B5-F17
 with sigma of 0.02
 F28-F11 \\sim F28-F10 \\sim F28-F9 \\sim F11-F10 \\sim F11-F9 \\sim F10-F9
 with sigma of 0.04
 B3-F28 \\sim B3-F11 \\sim B3-F10 \\sim B3-F9
 with sigma of 0.02
 F5-F8 \\sim F5-F6 \\sim F5-F7 \\sim F8-F6 \\sim F8-F7 \\sim F6-F7
 with sigma of 0.04
 B2-F5 \\sim B2-F8 \\sim B2-F6 \\sim B2-F7
 with sigma of 0.02
 F1-F4 \\sim F1-F2 \\sim F1-F3 \\sim F4-F2 \\sim F4-F3 \\sim F2-F3
 with sigma of 0.04
 B1-F1 \\sim B1-F4 \\sim B1-F2 \\sim B1-F3
 with sigma of 0.02
 F14-F15 \\sim F14-F13 \\sim F14-F12 \\sim F15-F13 \\sim F15-F12 \\sim F13-F12
 with sigma of 0.04
 B4-F14 \\sim B4-F15 \\sim B4-F13 \\sim B4-F12
 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 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(C207)=
 Sof(H207)=Sof(C208)=Sof(H208)=Sof(C224)=Sof(C225)=Sof(H225)=Sof(C226)=
 Sof(H226)=Sof(C227)=Sof(C228)=Sof(H228)=Sof(C229)=Sof(H229)=1-FVAR(1)
 Sof(C106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C103)=Sof(C104)=
 Sof(H104)=Sof(C105)=Sof(H105)=Sof(C127)=Sof(C128)=Sof(H128)=Sof(C129)=
 Sof(H129)=Sof(C124)=Sof(C125)=Sof(H125)=Sof(C126)=Sof(H126)=FVAR(1)
 Sof(C82B)=Sof(C87B)=Sof(H87B)=Sof(C86B)=Sof(H86B)=Sof(C85B)=Sof(C84B)=
 Sof(H84B)=Sof(C83B)=Sof(H83B)=1-FVAR(2)
 Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(C86A)=
 Sof(H86A)=Sof(C87A)=Sof(H87A)=FVAR(2)
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) B1(0.5) F12(0.5) F13(0.5) F14(0.5)
 F15(0.5) B4(0.5) F16(0.5) F17(0.5) F18(0.5) F19(0.5) B5(0.5) F24(0.5) F25(0.5)
 F26(0.5) F27(0.5) B7(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C135(H13D,H13E)
6.b Me refined with riding coordinates:
 C136(H13F,H13G,H13H)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C5(H5), C9(H9), C8(H8), C11(H11), C15(H15),
 C13(H13), C20(H20), C21(H21), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C41(H41), C39(H39), C38(H38), C48(H48),
  C46(H46), C44(H44), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C63(H63), C62(H62), C60(H60), C59(H59), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69), C72(H72), C71(H71), C75(H75),
 C74(H74), C77(H77), C81(H81), C79(H79), C83A(H83A), C84A(H84A), C86A(H86A),
 C87A(H87A), C87B(H87B), C86B(H86B), C84B(H84B), C83B(H83B), C88(H88), C89(H89),
  C90(H90), C96(H96), C95(H95), C93(H93), C92(H92), C97(H97), C98(H98),
 C99(H99), C100(H100), C101(H101), C102(H102), C107(H107), C108(H108),
 C104(H104), C105(H105), C112(H112), C110(H110), C114(H114), C117(H117),
 C116(H116), C120(H120), C119(H119), C121(H121), C122(H122), C123(H123),
 C128(H128), C129(H129), C125(H125), C126(H126), C130(H130), C131(H131),
 C132(H132), C204(H204), C205(H205), C207(H207), C208(H208), C225(H225),
 C226(H226), C228(H228), C229(H229)
6.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C9,C8), C12(C11,C10,C15,C14,C13), C19(C20,C21,C16,C17,C18),
 C25(C26,C27,C28,C29,C30), C37(C42,C41,C40,C39,C38), C43(C48,C47,C46,C45,C44),
 C49(C50,C51,C52,C53,C54), C58(C63,C62,C61,C60,C59), C73(C72,C71,C70,C75,C74),
 C77(C76,C81,C80,C79,C78), C82A(C83A,C84A,C85A,C86A,C87A), C82B(C87B,C86B,C85B,
 C84B,C83B), C91(C96,C95,C94,C93,C92), C106(C107,C108,C103,C104,C105),
 C113(C112,C111,C110,C109,C114), C118(C117,C116,C115,C120,C119), C127(C128,C129,
 C124,C125,C126), C203(C204,C205,C206,C207,C208), C224(C225,C226,C227,C228,C229)
6.e Idealised Me refined as rotating group:
 C133(H13A,H13B,H13C), C138(H13I,H13J,H13K), C140(H14A,H14B,H14C), C142(H14D,
 H14E,H14F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 6377 electrons were 
found in a volume of 23817Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[BF4] per Asymmetric Unit 
which account for 328 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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.670
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74883(2) 0.25119(2) 0.88219(2) 0.06210(11) Uani 1 1 d . . . . .
Pd2 Pd 0.64184(2) 0.57380(2) 0.48056(2) 0.07089(12) Uani 1 1 d . U . . .
Pd3 Pd 1.03271(2) 0.37837(2) 0.55113(2) 0.10494(18) Uani 1 1 d . . . . .
N1 N 0.70463(10) 0.27308(9) 0.87250(10) 0.0683(8) Uani 1 1 d . U . . .
N2 N 0.65976(11) 0.29299(11) 0.83807(11) 0.0761(8) Uani 1 1 d . U . . .
N3 N 0.58753(12) 0.52144(13) 0.55997(14) 0.0887(9) Uani 1 1 d . U . . .
N4 N 0.61068(11) 0.55909(12) 0.51991(13) 0.0816(9) Uani 1 1 d . U . . .
N5 N 0.46593(10) 0.20790(17) 0.53443(16) 0.1013(11) Uani 1 1 d . U . . .
N6 N 0.45731(10) 0.16105(18) 0.48972(15) 0.1035(12) Uani 1 1 d . U . . .
N7 N 0.76801(10) 0.30355(9) 0.88225(9) 0.0647(7) Uani 1 1 d . U . . .
N8 N 0.78956(9) 0.35313(9) 0.85611(9) 0.0623(7) Uani 1 1 d . U . . .
N9 N 0.71346(9) 0.57609(9) 0.57971(10) 0.0659(7) Uani 1 1 d . U . . .
N10 N 0.67420(10) 0.58477(10) 0.52960(11) 0.0712(8) Uani 1 1 d . U . . .
N11 N 0.98587(10) 0.44380(17) 0.62954(14) 0.0958(10) Uani 1 1 d . U . . .
N12 N 1.01884(11) 0.41631(19) 0.59220(14) 0.1058(13) Uani 1 1 d . U . . .
N13 N 0.72984(10) 0.19861(9) 0.87549(9) 0.0666(8) Uani 1 1 d . U . . .
N14 N 0.71009(9) 0.14805(9) 0.84210(10) 0.0663(7) Uani 1 1 d . U . . .
N15 N 0.51591(11) 0.05740(18) 0.54172(14) 0.0998(10) Uani 1 1 d D U . . .
N16 N 0.48254(11) 0.0850(2) 0.49412(14) 0.1034(12) Uani 1 1 d . U . . .
N17 N 0.78679(10) -0.07572(9) 0.59357(11) 0.0684(7) Uani 1 1 d . U . . .
N18 N 0.82609(10) -0.08509(10) 0.55742(12) 0.0732(8) Uani 1 1 d . U . . .
N19 N 0.61078(11) 0.55889(12) 0.43109(13) 0.0834(9) Uani 1 1 d . U . . .
N20 N 0.58935(12) 0.52118(14) 0.38168(15) 0.0960(10) Uani 1 1 d D U . . .
N21 N 0.66266(11) 0.29136(10) 0.13159(12) 0.0763(8) Uani 1 1 d . U . . .
N22 N 0.70724(10) 0.27107(9) 0.11208(10) 0.0678(8) Uani 1 1 d . U . . .
N23 N 0.46523(12) 0.20989(18) 0.36187(16) 0.1095(11) Uani 1 1 d D U . . .
N24 N 0.45650(11) 0.1609(2) 0.40408(15) 0.1096(13) Uani 1 1 d . U . . .
C1 C 0.68924(13) 0.28014(13) 0.83555(13) 0.0750(9) Uani 1 1 d . U . . .
H1 H 0.697838 0.276620 0.810296 0.090 Uiso 1 1 calc R U . . .
C2 C 0.68375(13) 0.28082(13) 0.90034(14) 0.0771(10) Uani 1 1 d . U . . .
H2 H 0.688057 0.278015 0.929628 0.093 Uiso 1 1 calc R U . . .
C3 C 0.65628(14) 0.29302(13) 0.87911(14) 0.0794(10) Uani 1 1 d . U . . .
H3 H 0.637761 0.300357 0.890619 0.095 Uiso 1 1 calc R U . . .
C7 C 0.59654(8) 0.32386(10) 0.73307(9) 0.0849(10) Uani 1 1 d G U . . .
C6 C 0.60190(8) 0.34883(7) 0.76656(10) 0.0853(11) Uani 1 1 d G U . . .
H6 H 0.591593 0.373008 0.765319 0.102 Uiso 1 1 calc R U . . .
C5 C 0.62233(9) 0.33843(8) 0.80186(8) 0.0827(10) Uani 1 1 d G U . . .
H5 H 0.625990 0.355503 0.824741 0.099 Uiso 1 1 calc R U . . .
C4 C 0.63740(8) 0.30306(9) 0.80367(8) 0.0810(10) Uani 1 1 d G U . . .
C9 C 0.63205(9) 0.27809(8) 0.77018(10) 0.0900(12) Uani 1 1 d G U . . .
H9 H 0.642351 0.253911 0.771424 0.108 Uiso 1 1 calc R U . . .
C8 C 0.61162(9) 0.28848(9) 0.73489(9) 0.0934(12) Uani 1 1 d G U . . .
H8 H 0.607954 0.271415 0.712001 0.112 Uiso 1 1 calc R U . . .
C12 C 0.56262(10) 0.38128(8) 0.63858(11) 0.0967(12) Uani 1 1 d G U . . .
C11 C 0.57981(9) 0.37169(9) 0.67664(11) 0.0905(12) Uani 1 1 d G U . . .
H11 H 0.593694 0.389882 0.691279 0.109 Uiso 1 1 calc R U . . .
C10 C 0.57668(8) 0.33549(10) 0.69329(9) 0.0877(11) Uani 1 1 d G U . . .
C15 C 0.55636(9) 0.30888(8) 0.67188(11) 0.0883(11) Uani 1 1 d G U . . .
H15 H 0.554218 0.284134 0.683258 0.106 Uiso 1 1 calc R U . . .
C14 C 0.53917(9) 0.31846(10) 0.63381(11) 0.0938(11) Uani 1 1 d G U . . .
C13 C 0.54230(9) 0.35466(11) 0.61716(9) 0.0944(12) Uani 1 1 d G U . . .
H13 H 0.530547 0.361216 0.591143 0.113 Uiso 1 1 calc R U . . .
C19 C 0.57949(12) 0.48742(9) 0.57885(12) 0.0976(12) Uani 1 1 d G U . . .
C20 C 0.57932(12) 0.48618(10) 0.62157(11) 0.1102(14) Uani 1 1 d G U . . .
H20 H 0.583238 0.508783 0.637660 0.132 Uiso 1 1 calc R U . . .
C21 C 0.57341(12) 0.45187(12) 0.64073(9) 0.1129(15) Uani 1 1 d G U . . .
H21 H 0.573294 0.451022 0.669923 0.136 Uiso 1 1 calc R U . . .
C16 C 0.56767(12) 0.41880(10) 0.61718(12) 0.1016(12) Uani 1 1 d G U . . .
C17 C 0.56785(12) 0.42004(10) 0.57447(12) 0.1083(14) Uani 1 1 d G U . . .
H17 H 0.563925 0.397432 0.558373 0.130 Uiso 1 1 calc R U . . .
C18 C 0.57375(12) 0.45435(12) 0.55530(9) 0.1069(14) Uani 1 1 d G U . . .
H18 H 0.573869 0.455193 0.526109 0.128 Uiso 1 1 calc R U . . .
C22 C 0.60758(13) 0.52420(15) 0.53170(16) 0.0846(11) Uani 1 1 d . U . . .
H22 H 0.618262 0.503039 0.521528 0.101 Uiso 1 1 calc R U . . .
C23 C 0.57806(16) 0.55833(17) 0.5665(2) 0.0985(13) Uani 1 1 d . U . . .
H23 H 0.563715 0.566278 0.584877 0.118 Uiso 1 1 calc R U . . .
C24 C 0.59281(16) 0.58063(17) 0.54222(19) 0.0947(12) Uani 1 1 d . U . . .
H24 H 0.591052 0.607694 0.540759 0.114 Uiso 1 1 calc R U . . .
C25 C 0.51845(9) 0.28902(10) 0.60988(13) 0.0989(12) Uani 1 1 d G U . . .
C26 C 0.48961(9) 0.29932(9) 0.58706(14) 0.1066(14) Uani 1 1 d G U . . .
H26 H 0.482116 0.324859 0.588046 0.128 Uiso 1 1 calc R U . . .
C27 C 0.47174(8) 0.27224(12) 0.56280(13) 0.1070(14) Uani 1 1 d G U . . .
H27 H 0.452030 0.279274 0.547205 0.128 Uiso 1 1 calc R U . . .
C28 C 0.48271(9) 0.23487(11) 0.56135(13) 0.0985(12) Uani 1 1 d G U . . .
C29 C 0.51154(9) 0.22457(9) 0.58417(13) 0.1019(13) Uani 1 1 d G U . . .
H29 H 0.519040 0.199030 0.583184 0.122 Uiso 1 1 calc R U . . .
C30 C 0.52942(8) 0.25165(11) 0.60843(13) 0.1023(14) Uani 1 1 d G U . . .
H30 H 0.549126 0.244614 0.624026 0.123 Uiso 1 1 calc R U . . .
C31 C 0.47939(13) 0.1830(2) 0.51204(17) 0.0969(13) Uani 1 1 d . U . . .
H31 H 0.501664 0.180852 0.511641 0.116 Uiso 1 1 calc R U . . .
C32 C 0.43356(14) 0.2045(2) 0.5259(2) 0.1175(15) Uani 1 1 d . U . . .
H32 H 0.417873 0.219763 0.536231 0.141 Uiso 1 1 calc R U . . .
C33 C 0.42879(14) 0.1741(2) 0.4990(2) 0.1151(15) Uani 1 1 d . U . . .
H33 H 0.408624 0.163730 0.488434 0.138 Uiso 1 1 calc R U . . .
C34 C 0.77448(11) 0.32020(10) 0.84777(12) 0.0641(8) Uani 1 1 d . U . . .
H34 H 0.769047 0.309945 0.820680 0.077 Uiso 1 1 calc R U . . .
C35 C 0.77977(12) 0.32809(11) 0.91411(12) 0.0700(9) Uani 1 1 d . U . . .
H35 H 0.778391 0.324030 0.942715 0.084 Uiso 1 1 calc R U . . .
C36 C 0.79313(12) 0.35787(11) 0.89874(12) 0.0688(9) Uani 1 1 d . U . . .
H36 H 0.803293 0.378659 0.914007 0.083 Uiso 1 1 calc R U . . .
C37 C 0.79986(6) 0.37769(7) 0.82578(6) 0.0612(8) Uani 1 1 d G U . . .
C42 C 0.82788(6) 0.39857(7) 0.83408(6) 0.0629(8) Uani 1 1 d G U . . .
H42 H 0.840502 0.396580 0.860451 0.075 Uiso 1 1 calc R U . . .
C41 C 0.83744(5) 0.42234(7) 0.80379(7) 0.0646(8) Uani 1 1 d G U . . .
H41 H 0.856591 0.436608 0.809466 0.077 Uiso 1 1 calc R U . . .
C40 C 0.81898(6) 0.42525(7) 0.76521(7) 0.0646(8) Uani 1 1 d G U . . .
C39 C 0.79096(6) 0.40438(7) 0.75691(6) 0.0658(8) Uani 1 1 d G U . . .
H39 H 0.778341 0.406364 0.730542 0.079 Uiso 1 1 calc R U . . .
C38 C 0.78140(5) 0.38060(7) 0.78720(7) 0.0653(8) Uani 1 1 d G U . . .
H38 H 0.762252 0.366335 0.781527 0.078 Uiso 1 1 calc R U . . .
C43 C 0.82865(6) 0.45029(7) 0.73179(7) 0.0632(8) Uani 1 1 d G U . . .
C48 C 0.85927(5) 0.44843(7) 0.72114(7) 0.0669(8) Uani 1 1 d G U . . .
H48 H 0.874814 0.432710 0.736667 0.080 Uiso 1 1 calc R U . . .
C47 C 0.86713(5) 0.46958(8) 0.68777(8) 0.0654(8) Uani 1 1 d G U . . .
C46 C 0.84438(6) 0.49259(7) 0.66505(7) 0.0628(8) Uani 1 1 d G U . . .
H46 H 0.849761 0.507043 0.642237 0.075 Uiso 1 1 calc R U . . .
C45 C 0.81377(5) 0.49445(7) 0.67570(7) 0.0614(8) Uani 1 1 d G U . . .
C44 C 0.80590(5) 0.47330(7) 0.70907(8) 0.0626(8) Uani 1 1 d G U . . .
H44 H 0.784980 0.474575 0.716345 0.075 Uiso 1 1 calc R U . . .
C49 C 0.78847(6) 0.51771(7) 0.65061(7) 0.0630(8) Uani 1 1 d G U . . .
C50 C 0.78620(6) 0.51796(8) 0.60755(7) 0.0710(9) Uani 1 1 d G U . . .
H50 H 0.801393 0.504514 0.594129 0.085 Uiso 1 1 calc R U . . .
C51 C 0.76171(7) 0.53790(8) 0.58412(5) 0.0706(9) Uani 1 1 d G U . . .
H51 H 0.760164 0.538069 0.554691 0.085 Uiso 1 1 calc R U . . .
C52 C 0.73948(6) 0.55758(8) 0.60376(7) 0.0649(8) Uani 1 1 d G U . . .
C53 C 0.74175(6) 0.55733(8) 0.64682(7) 0.0655(8) Uani 1 1 d G U . . .
H53 H 0.726557 0.570776 0.660238 0.079 Uiso 1 1 calc R U . . .
C54 C 0.76624(7) 0.53739(8) 0.67025(5) 0.0647(8) Uani 1 1 d G U . . .
H54 H 0.767785 0.537221 0.699677 0.078 Uiso 1 1 calc R U . . .
C55 C 0.70096(13) 0.61088(12) 0.58625(15) 0.0795(11) Uani 1 1 d . U . . .
H55 H 0.708101 0.628137 0.608102 0.095 Uiso 1 1 calc R U . . .
C56 C 0.67594(14) 0.61643(13) 0.55517(15) 0.0813(11) Uani 1 1 d . U . . .
H56 H 0.662339 0.638110 0.551920 0.098 Uiso 1 1 calc R U . . .
C57 C 0.69676(11) 0.56077(12) 0.54572(13) 0.0693(9) Uani 1 1 d . U . . .
H57 H 0.700531 0.536251 0.534775 0.083 Uiso 1 1 calc R U . . .
C58 C 0.89894(7) 0.46385(9) 0.67406(11) 0.0768(9) Uani 1 1 d G U . . .
C63 C 0.91222(8) 0.42745(8) 0.67575(12) 0.0899(12) Uani 1 1 d G U . . .
H63 H 0.901470 0.406742 0.686693 0.108 Uiso 1 1 calc R U . . .
C62 C 0.94123(8) 0.42135(8) 0.66142(13) 0.0972(12) Uani 1 1 d G U . . .
H62 H 0.950313 0.396471 0.662567 0.117 Uiso 1 1 calc R U . . .
C61 C 0.95696(7) 0.45165(11) 0.64540(12) 0.0890(11) Uani 1 1 d G U . . .
C60 C 0.94368(8) 0.48805(9) 0.64372(13) 0.1029(13) Uani 1 1 d G U . . .
H60 H 0.954430 0.508753 0.632772 0.123 Uiso 1 1 calc R U . . .
C59 C 0.91467(9) 0.49415(8) 0.65805(12) 0.0937(12) Uani 1 1 d G U . . .
H59 H 0.905586 0.519024 0.656898 0.112 Uiso 1 1 calc R U . . .
C64 C 0.98978(13) 0.4174(2) 0.60198(18) 0.1014(13) Uani 1 1 d . U . . .
H64 H 0.973265 0.400813 0.590245 0.122 Uiso 1 1 calc R U . . .
C65 C 1.03347(17) 0.4448(3) 0.6119(2) 0.1266(16) Uani 1 1 d . U . . .
H65 H 1.055007 0.451716 0.610885 0.152 Uiso 1 1 calc R U . . .
C66 C 1.01241(16) 0.4640(3) 0.6351(2) 0.1217(15) Uani 1 1 d . U . . .
H66 H 1.016490 0.486507 0.651304 0.146 Uiso 1 1 calc R U . . .
C67 C 0.72302(12) 0.18270(11) 0.83881(12) 0.0681(9) Uani 1 1 d . U . . .
H67 H 0.726729 0.194165 0.813401 0.082 Uiso 1 1 calc R U . . .
C68 C 0.72131(13) 0.17262(11) 0.90359(12) 0.0718(9) Uani 1 1 d . U . . .
H68 H 0.724176 0.175937 0.932870 0.086 Uiso 1 1 calc R U . . .
C69 C 0.70830(13) 0.14180(12) 0.88341(12) 0.0728(10) Uani 1 1 d . U . . .
H69 H 0.699602 0.120042 0.895299 0.087 Uiso 1 1 calc R U . . .
C73 C 0.68118(7) 0.07716(7) 0.73978(6) 0.0657(8) Uani 1 1 d G U . . .
C72 C 0.66338(6) 0.07820(7) 0.77267(8) 0.0670(9) Uani 1 1 d G U . . .
H72 H 0.644797 0.062906 0.771910 0.080 Uiso 1 1 calc R U . . .
C71 C 0.67276(6) 0.10161(8) 0.80668(7) 0.0650(8) Uani 1 1 d G U . . .
H71 H 0.660597 0.102318 0.829165 0.078 Uiso 1 1 calc R U . . .
C70 C 0.69995(7) 0.12398(7) 0.80780(6) 0.0644(8) Uani 1 1 d G U . . .
C75 C 0.71775(6) 0.12294(8) 0.77490(8) 0.0701(9) Uani 1 1 d G U . . .
H75 H 0.736324 0.138232 0.775666 0.084 Uiso 1 1 calc R U . . .
C74 C 0.70836(7) 0.09953(8) 0.74089(7) 0.0722(9) Uani 1 1 d G U . . .
H74 H 0.720525 0.098820 0.718410 0.087 Uiso 1 1 calc R U . . .
C77 C 0.64156(6) 0.05454(8) 0.68087(8) 0.0718(9) Uani 1 1 d G U . . .
H77 H 0.626011 0.070591 0.690443 0.086 Uiso 1 1 calc R U . . .
C76 C 0.67196(6) 0.05244(7) 0.70287(7) 0.0663(8) Uani 1 1 d G U . . .
C81 C 0.69472(5) 0.02895(7) 0.68887(7) 0.0639(8) Uani 1 1 d G U . . .
H81 H 0.715497 0.027512 0.703906 0.077 Uiso 1 1 calc R U . . .
C80 C 0.68707(6) 0.00755(7) 0.65286(7) 0.0641(8) Uani 1 1 d G U . . .
C79 C 0.65667(6) 0.00965(8) 0.63086(7) 0.0724(9) Uani 1 1 d G U . . .
H79 H 0.651442 -0.004969 0.606254 0.087 Uiso 1 1 calc R U . . .
C78 C 0.63391(5) 0.03314(9) 0.64487(8) 0.0759(9) Uani 1 1 d DG U . . .
C82A C 0.60374(12) 0.04038(18) 0.61997(18) 0.0848(12) Uani 0.578(5) 1 d DG U P A
1
C83A C 0.59032(14) 0.07670(16) 0.61669(19) 0.0892(14) Uani 0.578(5) 1 d G U P A
1
H83A H 0.600792 0.097449 0.631667 0.107 Uiso 0.578(5) 1 calc R U P A 1
C84A C 0.56158(14) 0.08266(15) 0.59149(19) 0.0930(13) Uani 0.578(5) 1 d G U P A
1
H84A H 0.552408 0.107486 0.589251 0.112 Uiso 0.578(5) 1 calc R U P A 1
C85A C 0.54626(12) 0.05230(19) 0.56958(19) 0.0944(12) Uani 0.578(5) 1 d DG U P A
1
C86A C 0.55968(14) 0.01598(17) 0.57286(19) 0.0945(13) Uani 0.578(5) 1 d G U P A
1
H86A H 0.549205 -0.004771 0.557882 0.113 Uiso 0.578(5) 1 calc R U P A 1
C87A C 0.58842(14) 0.01002(15) 0.59806(19) 0.0915(13) Uani 0.578(5) 1 d G U P A
1
H87A H 0.597590 -0.014809 0.600298 0.110 Uiso 0.578(5) 1 calc R U P A 1
C82B C 0.60018(15) 0.0353(3) 0.6182(2) 0.0857(13) Uani 0.422(5) 1 d DG U P A 2
C87B C 0.59809(15) 0.0306(3) 0.5754(2) 0.0903(14) Uani 0.422(5) 1 d G U P A 2
H87B H 0.616297 0.022986 0.563358 0.108 Uiso 0.422(5) 1 calc R U P A 2
C86B C 0.56936(19) 0.0369(3) 0.55034(17) 0.0940(14) Uani 0.422(5) 1 d G U P A 2
H86B H 0.567930 0.033662 0.521130 0.113 Uiso 0.422(5) 1 calc R U P A 2
C85B C 0.54272(15) 0.0480(3) 0.5680(2) 0.0947(13) Uani 0.422(5) 1 d DG U P A 2
C84B C 0.54481(15) 0.0528(3) 0.6107(2) 0.0930(14) Uani 0.422(5) 1 d G U P A 2
H84B H 0.526598 0.060359 0.622799 0.112 Uiso 0.422(5) 1 calc R U P A 2
C83B C 0.57354(18) 0.0464(3) 0.63582(17) 0.0888(13) Uani 0.422(5) 1 d G U P A 2
H83B H 0.574964 0.049684 0.665028 0.107 Uiso 0.422(5) 1 calc R U P A 2
C88 C 0.48875(15) 0.0362(2) 0.53827(19) 0.1118(14) Uani 1 1 d . U . . .
H88 H 0.484795 0.013592 0.553002 0.134 Uiso 1 1 calc R U . . .
C89 C 0.46821(15) 0.0552(2) 0.50826(18) 0.1092(14) Uani 1 1 d . U . . .
H89 H 0.446857 0.047795 0.499167 0.131 Uiso 1 1 calc R U . . .
C90 C 0.51132(14) 0.0859(2) 0.51433(18) 0.1066(13) Uani 1 1 d . U . . .
H90 H 0.526937 0.104424 0.510063 0.128 Uiso 1 1 calc R U . . .
C91 C 0.71212(6) -0.01672(8) 0.63724(7) 0.0639(8) Uani 1 1 d G U . . .
C96 C 0.73500(7) -0.03479(8) 0.66526(5) 0.0675(9) Uani 1 1 d G U . . .
H96 H 0.733930 -0.033168 0.694216 0.081 Uiso 1 1 calc R U . . .
C95 C 0.75942(6) -0.05522(8) 0.65092(7) 0.0666(8) Uani 1 1 d G U . . .
H95 H 0.775054 -0.067569 0.670070 0.080 Uiso 1 1 calc R U . . .
C94 C 0.76098(6) -0.05759(8) 0.60855(7) 0.0660(8) Uani 1 1 d G U . . .
C93 C 0.73811(7) -0.03953(9) 0.58052(5) 0.0741(10) Uani 1 1 d G U . . .
H93 H 0.739177 -0.041150 0.551568 0.089 Uiso 1 1 calc R U . . .
C92 C 0.71368(6) -0.01909(8) 0.59487(7) 0.0729(9) Uani 1 1 d G U . . .
H92 H 0.698052 -0.006749 0.575714 0.087 Uiso 1 1 calc R U . . .
C97 C 0.80315(11) -0.06176(12) 0.56538(13) 0.0681(9) Uani 1 1 d . U . . .
H97 H 0.798953 -0.037681 0.552245 0.082 Uiso 1 1 calc R U . . .
C98 C 0.82514(15) -0.11591(14) 0.58388(18) 0.0892(11) Uani 1 1 d . U . . .
H98 H 0.838971 -0.137394 0.585836 0.107 Uiso 1 1 calc R U . . .
C99 C 0.80109(15) -0.11007(13) 0.60642(18) 0.0874(11) Uani 1 1 d . U . . .
H99 H 0.795066 -0.126518 0.627283 0.105 Uiso 1 1 calc R U . . .
C100 C 0.60942(14) 0.52395(15) 0.41690(17) 0.0885(11) Uani 1 1 d . U . . .
H100 H 0.621210 0.503140 0.429958 0.106 Uiso 1 1 calc R U . . .
C101 C 0.59126(17) 0.57930(18) 0.4039(2) 0.1061(14) Uani 1 1 d . U . . .
H101 H 0.587501 0.605977 0.405969 0.127 Uiso 1 1 calc R U . . .
C102 C 0.57775(18) 0.55661(19) 0.3733(2) 0.1122(15) Uani 1 1 d . U . . .
H102 H 0.562885 0.564056 0.350198 0.135 Uiso 1 1 calc R U . . .
C106 C 0.5715(2) 0.41399(14) 0.32174(19) 0.1025(13) Uani 0.588(3) 1 d DG U P B 1
C107 C 0.5765(2) 0.44634(18) 0.29864(14) 0.1024(14) Uani 0.588(3) 1 d G U P B 1
H107 H 0.576539 0.444364 0.269491 0.123 Uiso 0.588(3) 1 calc R U P B 1
C108 C 0.58156(19) 0.48159(15) 0.31820(18) 0.1010(13) Uani 0.588(3) 1 d G U P B
1
H108 H 0.584994 0.503708 0.302410 0.121 Uiso 0.588(3) 1 calc R U P B 1
C103 C 0.5816(2) 0.48449(14) 0.36085(19) 0.0981(13) Uani 0.588(3) 1 d DG U P B 1
C104 C 0.5765(2) 0.45213(18) 0.38394(14) 0.1036(15) Uani 0.588(3) 1 d G U P B 1
H104 H 0.576519 0.454112 0.413092 0.124 Uiso 0.588(3) 1 calc R U P B 1
C105 C 0.5715(2) 0.41688(15) 0.36439(18) 0.1055(15) Uani 0.588(3) 1 d G U P B 1
H105 H 0.568064 0.394768 0.380174 0.127 Uiso 0.588(3) 1 calc R U P B 1
C113 C 0.54208(10) 0.31800(11) 0.29345(13) 0.1114(12) Uani 1 1 d DG U . . .
C112 C 0.56008(11) 0.30714(9) 0.26269(13) 0.1123(14) Uani 1 1 d G U . B .
H112 H 0.558275 0.281948 0.251677 0.135 Uiso 1 1 calc R U . . .
C111 C 0.58073(10) 0.33314(12) 0.24806(12) 0.1076(13) Uani 1 1 d G U . B .
C110 C 0.58338(11) 0.36999(11) 0.26418(13) 0.1105(14) Uani 1 1 d G U . B .
H110 H 0.597492 0.387762 0.254175 0.133 Uiso 1 1 calc R U . . .
C109 C 0.56538(11) 0.38085(9) 0.29493(14) 0.1099(12) Uani 1 1 d DG U . B .
C114 C 0.54473(10) 0.35486(12) 0.30957(13) 0.1169(15) Uani 1 1 d G U . B .
H114 H 0.532431 0.362281 0.330585 0.140 Uiso 1 1 calc R U . . .
C118 C 0.64035(9) 0.30081(10) 0.15751(10) 0.0848(10) Uani 1 1 d G U . . .
C117 C 0.62486(10) 0.33593(9) 0.15428(10) 0.0934(12) Uani 1 1 d G U . . .
H117 H 0.627962 0.353010 0.132457 0.112 Uiso 1 1 calc R U . . .
C116 C 0.60482(9) 0.34605(9) 0.18299(13) 0.1040(13) Uani 1 1 d G U . . .
H116 H 0.594236 0.370055 0.180789 0.125 Uiso 1 1 calc R U . . .
C115 C 0.60028(9) 0.32106(12) 0.21493(12) 0.1015(12) Uani 1 1 d G U . . .
C120 C 0.61577(11) 0.28594(11) 0.21815(10) 0.1063(14) Uani 1 1 d G U . . .
H120 H 0.612666 0.268862 0.239981 0.128 Uiso 1 1 calc R U . . .
C119 C 0.63580(10) 0.27582(8) 0.18945(12) 0.0990(13) Uani 1 1 d G U . . .
H119 H 0.646392 0.251816 0.191650 0.119 Uiso 1 1 calc R U . . .
C121 C 0.65887(15) 0.29426(15) 0.08834(16) 0.0861(11) Uani 1 1 d . U . . .
H121 H 0.640723 0.302919 0.070437 0.103 Uiso 1 1 calc R U . . .
C122 C 0.68772(14) 0.28158(15) 0.07744(15) 0.0823(10) Uani 1 1 d . U . . .
H122 H 0.692936 0.280467 0.049937 0.099 Uiso 1 1 calc R U . . .
C123 C 0.69182(13) 0.27761(12) 0.14406(14) 0.0734(9) Uani 1 1 d . U . . .
H123 H 0.700317 0.273154 0.172210 0.088 Uiso 1 1 calc R U . . .
C127 C 0.48100(15) 0.23933(17) 0.3416(2) 0.0980(13) Uani 0.588(3) 1 d DG U P B 1
C128 C 0.50960(15) 0.22866(15) 0.3285(2) 0.0985(13) Uani 0.588(3) 1 d G U P B 1
H128 H 0.516668 0.202903 0.331439 0.118 Uiso 0.588(3) 1 calc R U P B 1
C129 C 0.52785(12) 0.25567(19) 0.3110(2) 0.0984(13) Uani 0.588(3) 1 d G U P B 1
H129 H 0.547391 0.248382 0.302047 0.118 Uiso 0.588(3) 1 calc R U P B 1
C124 C 0.51750(14) 0.29336(17) 0.30668(19) 0.0985(13) Uani 0.588(3) 1 d DG U P B
1
C125 C 0.48891(14) 0.30403(14) 0.31980(19) 0.0942(15) Uani 0.588(3) 1 d G U P B
1
H125 H 0.481841 0.329788 0.316834 0.113 Uiso 0.588(3) 1 calc R U P B 1
C126 C 0.47066(11) 0.27702(18) 0.33726(19) 0.0953(14) Uani 0.588(3) 1 d G U P B
1
H126 H 0.451117 0.284310 0.346226 0.114 Uiso 0.588(3) 1 calc R U P B 1
C130 C 0.47832(14) 0.1844(2) 0.3916(2) 0.1074(14) Uani 1 1 d . U . . .
H130 H 0.500324 0.183512 0.402060 0.129 Uiso 1 1 calc R U . . .
C131 C 0.43288(17) 0.2073(3) 0.3570(2) 0.1245(16) Uani 1 1 d . U . . .
H131 H 0.417514 0.222641 0.340655 0.149 Uiso 1 1 calc R U . . .
C132 C 0.42799(17) 0.1741(3) 0.3839(2) 0.1254(16) Uani 1 1 d . U . . .
H132 H 0.407833 0.163381 0.386804 0.150 Uiso 1 1 calc R U . . .
C203 C 0.5824(2) 0.4897(2) 0.3557(3) 0.0985(13) Uani 0.412(3) 1 d DG U P B 2
C204 C 0.5512(2) 0.4773(2) 0.3452(3) 0.0967(15) Uani 0.412(3) 1 d G U P B 2
H204 H 0.534149 0.491939 0.353060 0.116 Uiso 0.412(3) 1 calc R U P B 2
C205 C 0.54508(18) 0.4434(3) 0.3232(3) 0.1006(15) Uani 0.412(3) 1 d G U P B 2
H205 H 0.523785 0.434892 0.316063 0.121 Uiso 0.412(3) 1 calc R U P B 2
C206 C 0.5701(2) 0.42197(19) 0.3118(3) 0.1026(14) Uani 0.412(3) 1 d DG U P B 2
C207 C 0.6012(2) 0.4344(2) 0.3223(3) 0.1016(15) Uani 0.412(3) 1 d G U P B 2
H207 H 0.618325 0.419784 0.314431 0.122 Uiso 0.412(3) 1 calc R U P B 2
C208 C 0.60739(18) 0.4683(3) 0.3443(3) 0.0998(15) Uani 0.412(3) 1 d G U P B 2
H208 H 0.628689 0.476831 0.351429 0.120 Uiso 0.412(3) 1 calc R U P B 2
C224 C 0.5276(2) 0.2810(3) 0.3152(3) 0.1002(14) Uani 0.412(3) 1 d G U P B 2
C225 C 0.5256(2) 0.2792(3) 0.3575(2) 0.1022(16) Uani 0.412(3) 1 d G U P B 2
H225 H 0.537373 0.296624 0.375965 0.123 Uiso 0.412(3) 1 calc R U P B 2
C226 C 0.5064(2) 0.2518(3) 0.37267(19) 0.1014(15) Uani 0.412(3) 1 d G U P B 2
H226 H 0.505002 0.250608 0.401574 0.122 Uiso 0.412(3) 1 calc R U P B 2
C227 C 0.4891(2) 0.2263(3) 0.3456(3) 0.1004(14) Uani 0.412(3) 1 d DG U P B 2
C228 C 0.4911(2) 0.2281(3) 0.3033(2) 0.0987(15) Uani 0.412(3) 1 d G U P B 2
H228 H 0.479354 0.210701 0.284791 0.118 Uiso 0.412(3) 1 calc R U P B 2
C229 C 0.5104(2) 0.2555(3) 0.28809(19) 0.0985(15) Uani 0.412(3) 1 d G U P B 2
H229 H 0.511724 0.256718 0.259181 0.118 Uiso 0.412(3) 1 calc R U P B 2
F1 F 0.7313(2) 0.2923(2) 0.9958(2) 0.131(2) Uani 0.5 1 d D U P C -1
F2 F 0.7619(3) 0.2544(2) 1.03683(19) 0.123(3) Uani 0.5 1 d D U P C -1
F3 F 0.72205(19) 0.2301(3) 0.9952(3) 0.123(2) Uani 0.5 1 d D U P C -1
F4 F 0.7637(3) 0.2538(3) 0.9687(2) 0.125(3) Uani 0.5 1 d D U P C -1
B1 B 0.7452(3) 0.2570(3) 0.9991(3) 0.105(2) Uani 0.5 1 d D U P C -1
F5 F 0.73995(18) 0.28100(19) 0.76475(17) 0.202(2) Uani 1 1 d D U . . .
F6 F 0.75806(16) 0.21888(17) 0.76679(18) 0.182(2) Uani 1 1 d D U . . .
F7 F 0.7111(2) 0.2380(2) 0.75350(19) 0.200(2) Uani 1 1 d D U . . .
F8 F 0.74760(17) 0.25130(14) 0.70809(11) 0.167(2) Uani 1 1 d D U . . .
B2 B 0.7427(3) 0.2478(2) 0.7470(2) 0.161(2) Uani 1 1 d D U . . .
F9 F 0.60442(13) -0.0806(2) 0.59747(18) 0.179(2) Uani 1 1 d D U . . .
F10 F 0.62266(14) -0.12449(18) 0.56502(19) 0.1673(18) Uani 1 1 d D U . . .
F11 F 0.59944(13) -0.0734(2) 0.52845(19) 0.190(2) Uani 1 1 d D U . . .
F28 F 0.64740(8) -0.07089(12) 0.56632(10) 0.1093(11) Uani 1 1 d D U . . .
B3 B 0.61812(16) -0.0863(3) 0.5621(2) 0.1273(19) Uani 1 1 d D U . . .
F12 F 0.55457(18) 0.1629(4) 0.5170(4) 0.170(3) Uani 0.5 1 d D U P . .
F13 F 0.5577(3) 0.1290(4) 0.4603(5) 0.226(4) Uani 0.5 1 d D U P . .
F14 F 0.59169(18) 0.1758(4) 0.4693(4) 0.173(3) Uani 0.5 1 d D U P . .
F15 F 0.5396(2) 0.1949(4) 0.4635(4) 0.186(4) Uani 0.5 1 d D U P . .
B4 B 0.5606(3) 0.1656(4) 0.4761(5) 0.187(3) Uani 0.5 1 d D U P . .
F16 F 0.5895(4) 0.1849(5) 0.3237(5) 0.242(5) Uani 0.5 1 d D U P . .
F17 F 0.5502(3) 0.1670(3) 0.2793(5) 0.205(4) Uani 0.5 1 d D U P . .
F18 F 0.6005(4) 0.1500(4) 0.2658(5) 0.226(4) Uani 0.5 1 d D U P . .
F19 F 0.5842(3) 0.2076(2) 0.2557(4) 0.165(3) Uani 0.5 1 d D U P . .
B5 B 0.5818(4) 0.1770(4) 0.2817(5) 0.206(4) Uani 0.5 1 d D U P . .
F20 F 0.39062(13) 0.33526(12) 0.56062(13) 0.1419(14) Uani 1 1 d D U . . .
F21 F 0.34973(12) 0.31677(17) 0.51969(13) 0.1480(16) Uani 1 1 d D U . . .
F22 F 0.38779(13) 0.33487(15) 0.48903(13) 0.1479(15) Uani 1 1 d D U . . .
F23 F 0.39316(11) 0.28148(11) 0.52710(17) 0.1467(16) Uani 1 1 d D U . . .
B6 B 0.38296(18) 0.31707(18) 0.52422(19) 0.1085(16) Uani 1 1 d D U . . .
F24 F 0.4570(3) 0.3882(4) 0.3626(5) 0.207(4) Uani 0.5 1 d D U P . .
F25 F 0.4725(2) 0.4076(2) 0.3055(3) 0.148(3) Uani 0.5 1 d D U P . .
F26 F 0.4286(2) 0.4338(3) 0.3238(4) 0.158(3) Uani 0.5 1 d D U P . .
F27 F 0.47449(19) 0.4500(2) 0.3603(3) 0.137(3) Uani 0.5 1 d D U P . .
B7 B 0.4584(3) 0.4215(4) 0.3383(4) 0.157(3) Uani 0.5 1 d D U P . .
O1 O 0.6590(3) 0.5719(3) 0.7594(4) 0.240(3) Uani 1 1 d D U . . .
O2 O 0.6777(2) 0.5468(3) 0.7080(3) 0.203(2) Uani 1 1 d D U . . .
C133 C 0.7143(3) 0.5438(4) 0.7681(4) 0.202(4) Uani 1 1 d D U . . .
H13A H 0.721184 0.521881 0.752763 0.303 Uiso 1 1 calc R U . . .
H13B H 0.714527 0.536774 0.797347 0.303 Uiso 1 1 calc R U . . .
H13C H 0.728714 0.565349 0.766038 0.303 Uiso 1 1 calc R U . . .
C134 C 0.6815(3) 0.5549(5) 0.7502(5) 0.206(3) Uani 1 1 d D U . . .
C135 C 0.6467(3) 0.5572(5) 0.6887(4) 0.208(3) Uani 1 1 d D U . . .
H13D H 0.641617 0.583902 0.695468 0.250 Uiso 1 1 calc R U . . .
H13E H 0.630322 0.539995 0.697568 0.250 Uiso 1 1 calc R U . . .
C136 C 0.6489(3) 0.5526(4) 0.6422(4) 0.210(4) Uani 1 1 d D U . . .
H13F H 0.628389 0.559218 0.626162 0.315 Uiso 1 1 calc R U . . .
H13G H 0.665438 0.569614 0.634382 0.315 Uiso 1 1 calc R U . . .
H13H H 0.654228 0.526037 0.636466 0.315 Uiso 1 1 calc R U . . .
N25 N 0.79705(14) 0.13569(16) 0.80923(17) 0.1087(15) Uani 1 1 d D U . . .
C137 C 0.80288(19) 0.1464(2) 0.7795(2) 0.1130(18) Uani 1 1 d D U . . .
C138 C 0.8113(2) 0.1587(3) 0.7394(2) 0.138(2) Uani 1 1 d D U . . .
H13I H 0.796901 0.146701 0.717029 0.207 Uiso 1 1 calc R U . . .
H13J H 0.833240 0.151194 0.737261 0.207 Uiso 1 1 calc R U . . .
H13K H 0.809343 0.186619 0.737140 0.207 Uiso 1 1 calc R U . . .
N26 N 0.70007(13) 0.36678(18) 0.78982(18) 0.1125(16) Uani 1 1 d D U . . .
C139 C 0.6935(2) 0.3553(3) 0.7587(2) 0.129(2) Uani 1 1 d D U . . .
C140 C 0.6856(2) 0.3425(3) 0.7171(2) 0.136(2) Uani 1 1 d D U . . .
H14A H 0.703819 0.346192 0.701936 0.204 Uiso 1 1 calc R U . . .
H14B H 0.667395 0.357212 0.703549 0.204 Uiso 1 1 calc R U . . .
H14C H 0.679991 0.315298 0.716981 0.204 Uiso 1 1 calc R U . . .
N27 N 0.8587(3) 0.5767(3) 0.6018(3) 0.176(3) Uani 1 1 d D U . . .
C141 C 0.8483(4) 0.5673(4) 0.5670(3) 0.204(4) Uani 1 1 d D U . . .
C142 C 0.8296(4) 0.5624(5) 0.5231(4) 0.251(5) Uani 1 1 d D U . . .
H14D H 0.843160 0.569653 0.502215 0.376 Uiso 1 1 calc R U . . .
H14E H 0.810658 0.578710 0.520212 0.376 Uiso 1 1 calc R U . . .
H14F H 0.823120 0.535584 0.518921 0.376 Uiso 1 1 calc R 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.2682
0 0 1 0.3948
-1 0 0 0.0586
1 0 0 0.0624
0 1 0 0.0736
1 1 0 0.0603
-1 -1 0 0.1035
1 -1 0 0.0628
-1 1 0 0.0854
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
N7 Pd1 N1 91.30(15) . . ?
N7 Pd1 N13 173.79(12) . . ?
N7 Pd1 N22 88.98(15) . 7_656 ?
N13 Pd1 N1 88.82(15) . . ?
N22 Pd1 N1 176.34(13) 7_656 . ?
N22 Pd1 N13 90.51(15) 7_656 . ?
N10 Pd2 N4 88.96(17) . . ?
N10 Pd2 N18 90.16(16) . 7_656 ?
N10 Pd2 N19 175.71(15) . . ?
N18 Pd2 N4 176.35(15) 7_656 . ?
N18 Pd2 N19 89.12(18) 7_656 . ?
N19 Pd2 N4 91.50(19) . . ?
N6 Pd3 N12 175.1(2) 7_656 . ?
N6 Pd3 N24 87.8(2) 7_656 7_656 ?
N16 Pd3 N6 91.7(2) 7_656 7_656 ?
N16 Pd3 N12 88.4(2) 7_656 . ?
N16 Pd3 N24 174.0(2) 7_656 7_656 ?
N24 Pd3 N12 91.6(2) 7_656 . ?
C1 N1 Pd1 123.6(3) . . ?
C1 N1 C2 106.3(4) . . ?
C2 N1 Pd1 129.9(3) . . ?
C1 N2 C3 106.6(4) . . ?
C1 N2 C4 124.6(4) . . ?
C3 N2 C4 128.8(4) . . ?
C22 N3 C19 125.2(4) . . ?
C22 N3 C23 105.3(5) . . ?
C23 N3 C19 129.4(5) . . ?
C22 N4 Pd2 121.9(4) . . ?
C22 N4 C24 106.3(5) . . ?
C24 N4 Pd2 131.3(4) . . ?
C31 N5 C28 124.4(4) . . ?
C31 N5 C32 109.2(5) . . ?
C32 N5 C28 126.3(5) . . ?
C31 N6 Pd3 123.9(4) . 7_656 ?
C31 N6 C33 105.3(5) . . ?
C33 N6 Pd3 130.6(4) . 7_656 ?
C34 N7 Pd1 122.1(2) . . ?
C34 N7 C35 105.4(3) . . ?
C35 N7 Pd1 132.2(3) . . ?
C34 N8 C36 107.1(3) . . ?
C34 N8 C37 124.6(3) . . ?
C36 N8 C37 128.3(3) . . ?
C55 N9 C52 127.9(4) . . ?
C57 N9 C52 123.8(3) . . ?
C57 N9 C55 108.2(4) . . ?
C56 N10 Pd2 127.6(3) . . ?
C57 N10 Pd2 125.2(3) . . ?
C57 N10 C56 107.0(4) . . ?
C64 N11 C61 125.4(5) . . ?
C64 N11 C66 106.6(5) . . ?
C66 N11 C61 127.5(6) . . ?
C64 N12 Pd3 123.0(5) . . ?
C65 N12 Pd3 131.8(4) . . ?
C65 N12 C64 105.1(6) . . ?
C67 N13 Pd1 121.6(3) . . ?
C67 N13 C68 106.2(3) . . ?
C68 N13 Pd1 132.3(3) . . ?
C67 N14 C69 107.4(3) . . ?
C67 N14 C70 123.9(3) . . ?
C69 N14 C70 128.6(3) . . ?
C88 N15 C85A 129.8(6) . . ?
C88 N15 C85B 122.9(8) . . ?
C90 N15 C85A 122.3(6) . . ?
C90 N15 C85B 129.1(7) . . ?
C90 N15 C88 107.8(5) . . ?
C89 N16 Pd3 130.2(4) . 7_656 ?
C90 N16 Pd3 123.1(6) . 7_656 ?
C90 N16 C89 106.6(6) . . ?
C97 N17 C94 125.6(3) . . ?
C97 N17 C99 106.3(4) . . ?
C99 N17 C94 128.0(4) . . ?
C97 N18 Pd2 125.5(3) . 7_656 ?
C97 N18 C98 106.0(4) . . ?
C98 N18 Pd2 128.2(3) . 7_656 ?
C100 N19 Pd2 121.3(4) . . ?
C100 N19 C101 105.9(5) . . ?
C101 N19 Pd2 132.4(4) . . ?
C100 N20 C102 106.2(5) . . ?
C100 N20 C103 122.5(5) . . ?
C100 N20 C203 129.5(6) . . ?
C102 N20 C103 131.1(5) . . ?
C102 N20 C203 124.2(6) . . ?
C118 N21 C121 126.7(4) . . ?
C123 N21 C118 125.4(4) . . ?
C123 N21 C121 107.9(4) . . ?
C122 N22 Pd1 129.7(3) . 7_656 ?
C123 N22 Pd1 123.2(3) . 7_656 ?
C123 N22 C122 107.2(4) . . ?
C130 N23 C127 128.2(5) . . ?
C131 N23 C127 121.3(6) . . ?
C131 N23 C130 110.1(6) . . ?
C227 N23 C130 107.5(7) . . ?
C227 N23 C131 142.1(7) . . ?
C130 N24 Pd3 122.6(4) . 7_656 ?
C130 N24 C132 104.4(6) . . ?
C132 N24 Pd3 132.4(5) . 7_656 ?
N1 C1 N2 111.1(4) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.4(4) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 121.2(2) . . ?
C8 C7 C10 118.6(2) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 N2 120.8(2) . . ?
C5 C4 C9 120.0 . . ?
C9 C4 N2 119.1(2) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C16 121.9(3) . . ?
C13 C12 C16 117.8(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C7 120.7(3) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 C7 119.2(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C25 119.8(3) . . ?
C13 C14 C25 120.2(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C20 C19 N3 119.9(3) . . ?
C20 C19 C18 120.0 . . ?
C18 C19 N3 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 C12 119.6(3) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 C12 120.4(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C22 H22 124.1 . . ?
N4 C22 N3 111.8(5) . . ?
N4 C22 H22 124.1 . . ?
N3 C23 H23 126.6 . . ?
C24 C23 N3 106.8(5) . . ?
C24 C23 H23 126.6 . . ?
N4 C24 H24 125.2 . . ?
C23 C24 N4 109.7(5) . . ?
C23 C24 H24 125.2 . . ?
C26 C25 C14 120.7(3) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C14 119.1(3) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 N5 120.4(3) . . ?
C27 C28 C29 120.0 . . ?
C29 C28 N5 119.5(3) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
N5 C31 N6 110.7(5) . . ?
N5 C31 H31 124.6 . . ?
N6 C31 H31 124.6 . . ?
N5 C32 H32 127.6 . . ?
N5 C32 C33 104.8(6) . . ?
C33 C32 H32 127.6 . . ?
N6 C33 C32 109.9(6) . . ?
N6 C33 H33 125.1 . . ?
C32 C33 H33 125.1 . . ?
N7 C34 N8 111.0(3) . . ?
N7 C34 H34 124.5 . . ?
N8 C34 H34 124.5 . . ?
N7 C35 H35 125.2 . . ?
C36 C35 N7 109.7(3) . . ?
C36 C35 H35 125.2 . . ?
N8 C36 H36 126.6 . . ?
C35 C36 N8 106.9(3) . . ?
C35 C36 H36 126.6 . . ?
C42 C37 N8 121.2(2) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 N8 118.8(2) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 C43 121.46(19) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C43 118.54(19) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C48 C43 C40 120.71(18) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 C40 119.09(19) . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 C58 118.9(2) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C58 120.7(2) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 C49 121.01(18) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C49 118.94(18) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C50 C49 C45 119.93(17) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 C45 119.99(17) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 N9 119.9(2) . . ?
C51 C52 C53 120.0 . . ?
C53 C52 N9 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
N9 C55 H55 126.5 . . ?
N9 C55 C56 106.9(4) . . ?
C56 C55 H55 126.5 . . ?
N10 C56 H56 126.2 . . ?
C55 C56 N10 107.6(4) . . ?
C55 C56 H56 126.2 . . ?
N9 C57 H57 124.9 . . ?
N10 C57 N9 110.2(4) . . ?
N10 C57 H57 124.9 . . ?
C63 C58 C47 119.3(2) . . ?
C63 C58 C59 120.0 . . ?
C59 C58 C47 120.6(2) . . ?
C58 C63 H63 120.0 . . ?
C58 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 N11 118.1(3) . . ?
C62 C61 C60 120.0 . . ?
C60 C61 N11 121.9(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
N11 C64 N12 113.3(6) . . ?
N11 C64 H64 123.4 . . ?
N12 C64 H64 123.4 . . ?
N12 C65 H65 125.3 . . ?
N12 C65 C66 109.5(6) . . ?
C66 C65 H65 125.3 . . ?
N11 C66 C65 105.2(7) . . ?
N11 C66 H66 127.4 . . ?
C65 C66 H66 127.4 . . ?
N13 C67 N14 110.7(3) . . ?
N13 C67 H67 124.6 . . ?
N14 C67 H67 124.6 . . ?
N13 C68 H68 125.2 . . ?
C69 C68 N13 109.6(3) . . ?
C69 C68 H68 125.2 . . ?
N14 C69 H69 127.0 . . ?
C68 C69 N14 106.1(4) . . ?
C68 C69 H69 127.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C76 121.64(19) . . ?
C74 C73 C76 118.36(19) . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 N14 121.2(2) . . ?
C75 C70 N14 118.8(2) . . ?
C75 C70 C71 120.0 . . ?
C70 C75 H75 120.0 . . ?
C70 C75 C74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C76 C73 120.6(2) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C73 119.3(2) . . ?
C76 C81 H81 120.0 . . ?
C76 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 C91 119.57(18) . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C91 120.40(18) . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 C82A 117.8(3) . . ?
C77 C78 C82B 122.0(3) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 C82A 121.6(3) . . ?
C79 C78 C82B 117.9(3) . . ?
C83A C82A C78 121.8(4) . . ?
C83A C82A C87A 120.0 . . ?
C87A C82A C78 118.2(4) . . ?
C82A C83A H83A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A N15 121.9(4) . . ?
C86A C85A N15 118.0(4) . . ?
C86A C85A C84A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C87A C86A C85A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C82A C87A H87A 120.0 . . ?
C86A C87A C82A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C87B C82B C78 118.5(5) . . ?
C87B C82B C83B 120.0 . . ?
C83B C82B C78 121.1(5) . . ?
C82B C87B H87B 120.0 . . ?
C82B C87B C86B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C85B C86B C87B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
N15 C85B C86B 117.6(6) . . ?
N15 C85B C84B 122.1(5) . . ?
C86B C85B C84B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
N15 C88 H88 128.0 . . ?
N15 C88 C89 104.0(7) . . ?
C89 C88 H88 128.0 . . ?
N16 C89 C88 110.4(6) . . ?
N16 C89 H89 124.8 . . ?
C88 C89 H89 124.8 . . ?
N15 C90 H90 124.4 . . ?
N16 C90 N15 111.2(7) . . ?
N16 C90 H90 124.4 . . ?
C96 C91 C80 119.92(18) . . ?
C96 C91 C92 120.0 . . ?
C92 C91 C80 119.95(18) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 N17 120.8(2) . . ?
C95 C94 C93 120.0 . . ?
C93 C94 N17 119.0(2) . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
N17 C97 N18 112.3(4) . . ?
N17 C97 H97 123.9 . . ?
N18 C97 H97 123.9 . . ?
N18 C98 H98 126.1 . . ?
C99 C98 N18 107.9(4) . . ?
C99 C98 H98 126.1 . . ?
N17 C99 H99 126.3 . . ?
C98 C99 N17 107.5(4) . . ?
C98 C99 H99 126.3 . . ?
N19 C100 N20 111.3(5) . . ?
N19 C100 H100 124.3 . . ?
N20 C100 H100 124.3 . . ?
N19 C101 H101 125.1 . . ?
N19 C101 C102 109.9(6) . . ?
C102 C101 H101 125.1 . . ?
N20 C102 H102 126.7 . . ?
C101 C102 N20 106.7(6) . . ?
C101 C102 H102 126.7 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 C109 110.7(5) . . ?
C105 C106 C109 129.2(5) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C103 C108 C107 120.0 . . ?
C103 C108 H108 120.0 . . ?
C108 C103 N20 119.6(5) . . ?
C104 C103 N20 120.2(5) . . ?
C104 C103 C108 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C124 122.2(3) . . ?
C112 C113 C224 111.7(4) . . ?
C114 C113 C124 117.4(3) . . ?
C114 C113 C224 126.0(4) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C111 C115 119.6(3) . . ?
C110 C111 C112 120.0 . . ?
C110 C111 C115 120.4(3) . . ?
C111 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C109 C106 125.3(4) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C206 116.9(5) . . ?
C114 C109 C106 112.7(4) . . ?
C114 C109 C206 123.1(5) . . ?
C113 C114 H114 120.0 . . ?
C109 C114 C113 120.0 . . ?
C109 C114 H114 120.0 . . ?
N21 C118 C117 121.2(3) . . ?
N21 C118 C119 118.5(3) . . ?
C117 C118 C119 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 C111 120.2(3) . . ?
C116 C115 C120 120.0 . . ?
C120 C115 C111 119.6(3) . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
N21 C121 H121 127.8 . . ?
C122 C121 N21 104.3(5) . . ?
C122 C121 H121 127.8 . . ?
N22 C122 C121 109.5(4) . . ?
N22 C122 H122 125.2 . . ?
C121 C122 H122 125.2 . . ?
N21 C123 H123 124.5 . . ?
N22 C123 N21 111.1(4) . . ?
N22 C123 H123 124.5 . . ?
C128 C127 N23 115.4(5) . . ?
C128 C127 C126 120.0 . . ?
C126 C127 N23 124.5(5) . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C124 C129 C128 120.0 . . ?
C124 C129 H129 120.0 . . ?
C129 C124 C113 111.1(5) . . ?
C129 C124 C125 120.0 . . ?
C125 C124 C113 128.2(5) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
N23 C130 H130 123.9 . . ?
N24 C130 N23 112.3(5) . . ?
N24 C130 H130 123.9 . . ?
N23 C131 H131 129.2 . . ?
N23 C131 C132 101.7(7) . . ?
C132 C131 H131 129.2 . . ?
N24 C132 C131 111.1(6) . . ?
N24 C132 H132 124.5 . . ?
C131 C132 H132 124.5 . . ?
C204 C203 N20 120.9(7) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 N20 118.7(7) . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C109 122.1(6) . . ?
C207 C206 C109 116.9(6) . . ?
C207 C206 C205 120.0 . . ?
C206 C207 H207 120.0 . . ?
C206 C207 C208 120.0 . . ?
C208 C207 H207 120.0 . . ?
C203 C208 H208 120.0 . . ?
C207 C208 C203 120.0 . . ?
C207 C208 H208 120.0 . . ?
C225 C224 C113 122.7(5) . . ?
C225 C224 C229 120.0 . . ?
C229 C224 C113 115.6(6) . . ?
C224 C225 H225 120.0 . . ?
C224 C225 C226 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 H226 120.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 H226 120.0 . . ?
N23 C227 C226 112.8(6) . . ?
N23 C227 C228 124.2(6) . . ?
C226 C227 C228 120.0 . . ?
C227 C228 H228 120.0 . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H228 120.0 . . ?
C224 C229 H229 120.0 . . ?
C228 C229 C224 120.0 . . ?
C228 C229 H229 120.0 . . ?
F2 B1 F1 107.7(9) . . ?
F2 B1 F3 109.1(9) . . ?
F2 B1 F4 112.1(9) . . ?
F3 B1 F1 108.9(9) . . ?
F4 B1 F1 107.7(9) . . ?
F4 B1 F3 111.2(9) . . ?
F5 B2 F6 122.1(8) . . ?
F5 B2 F7 90.4(7) . . ?
F5 B2 F8 112.2(7) . . ?
F6 B2 F7 98.9(7) . . ?
F8 B2 F6 114.0(7) . . ?
F8 B2 F7 116.0(9) . . ?
F10 B3 F9 99.0(7) . . ?
F11 B3 F9 111.4(7) . . ?
F11 B3 F10 117.1(7) . . ?
F11 B3 F28 112.7(6) . . ?
F28 B3 F9 110.2(6) . . ?
F28 B3 F10 105.6(6) . . ?
F12 B4 F14 117.5(12) . . ?
F13 B4 F12 105.9(12) . . ?
F13 B4 F14 102.4(11) . . ?
F13 B4 F15 123.8(14) . . ?
F15 B4 F12 98.0(11) . . ?
F15 B4 F14 110.2(11) . . ?
F17 B5 F16 101.9(12) . . ?
F17 B5 F18 114.3(13) . . ?
F18 B5 F16 115.5(14) . . ?
F19 B5 F16 115.1(13) . . ?
F19 B5 F17 108.3(12) . . ?
F19 B5 F18 102.0(10) . . ?
F20 B6 F21 102.6(5) . . ?
F22 B6 F20 119.0(6) . . ?
F22 B6 F21 100.4(5) . . ?
F23 B6 F20 110.3(5) . . ?
F23 B6 F21 108.5(6) . . ?
F23 B6 F22 114.4(5) . . ?
F25 B7 F24 101.4(10) . . ?
F26 B7 F24 110.4(12) . . ?
F26 B7 F25 109.1(10) . . ?
F27 B7 F24 111.5(11) . . ?
F27 B7 F25 115.1(10) . . ?
F27 B7 F26 109.2(10) . . ?
C134 O2 C135 111.1(10) . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C134 C133 H13A 109.5 . . ?
C134 C133 H13B 109.5 . . ?
C134 C133 H13C 109.5 . . ?
O1 C134 O2 111.1(13) . . ?
O1 C134 C133 140.1(15) . . ?
O2 C134 C133 108.2(11) . . ?
O2 C135 H13D 111.1 . . ?
O2 C135 H13E 111.1 . . ?
O2 C135 C136 103.4(11) . . ?
H13D C135 H13E 109.0 . . ?
C136 C135 H13D 111.1 . . ?
C136 C135 H13E 111.1 . . ?
C135 C136 H13F 109.5 . . ?
C135 C136 H13G 109.5 . . ?
C135 C136 H13H 109.5 . . ?
H13F C136 H13G 109.5 . . ?
H13F C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
N25 C137 C138 177.0(9) . . ?
C137 C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13I C138 H13J 109.5 . . ?
H13I C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
N26 C139 C140 176.4(10) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
N27 C141 C142 167.5(16) . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.011(4) . ?
Pd1 N7 2.003(3) . ?
Pd1 N13 2.007(3) . ?
Pd1 N22 2.005(4) 7_656 ?
Pd2 N4 2.025(4) . ?
Pd2 N10 1.996(4) . ?
Pd2 N18 1.996(4) 7_656 ?
Pd2 N19 2.006(4) . ?
Pd3 N6 1.998(5) 7_656 ?
Pd3 N12 2.025(5) . ?
Pd3 N16 1.991(6) 7_656 ?
Pd3 N24 2.009(6) 7_656 ?
N1 C1 1.311(6) . ?
N1 C2 1.375(6) . ?
N2 C1 1.342(6) . ?
N2 C3 1.361(6) . ?
N2 C4 1.410(5) . ?
N3 C19 1.402(5) . ?
N3 C22 1.337(7) . ?
N3 C23 1.376(7) . ?
N4 C22 1.291(7) . ?
N4 C24 1.347(7) . ?
N5 C28 1.412(6) . ?
N5 C31 1.313(8) . ?
N5 C32 1.369(7) . ?
N6 C31 1.346(8) . ?
N6 C33 1.365(7) . ?
N7 C34 1.324(5) . ?
N7 C35 1.385(5) . ?
N8 C34 1.327(5) . ?
N8 C36 1.383(5) . ?
N8 C37 1.420(3) . ?
N9 C52 1.420(4) . ?
N9 C55 1.355(5) . ?
N9 C57 1.341(6) . ?
N10 C56 1.380(6) . ?
N10 C57 1.326(6) . ?
N11 C61 1.420(5) . ?
N11 C64 1.311(8) . ?
N11 C66 1.320(9) . ?
N12 C64 1.314(7) . ?
N12 C65 1.296(10) . ?
N13 C67 1.312(5) . ?
N13 C68 1.371(5) . ?
N14 C67 1.340(5) . ?
N14 C69 1.373(5) . ?
N14 C70 1.417(4) . ?
N15 C85A 1.482(6) . ?
N15 C85B 1.367(7) . ?
N15 C88 1.363(9) . ?
N15 C90 1.333(9) . ?
N16 C89 1.321(10) . ?
N16 C90 1.307(7) . ?
N17 C94 1.407(4) . ?
N17 C97 1.316(6) . ?
N17 C99 1.384(6) . ?
N18 C97 1.322(6) . ?
N18 C98 1.383(6) . ?
N19 C100 1.304(6) . ?
N19 C101 1.334(7) . ?
N20 C100 1.335(7) . ?
N20 C102 1.347(8) . ?
N20 C103 1.467(5) . ?
N20 C203 1.393(6) . ?
N21 C118 1.389(5) . ?
N21 C121 1.397(6) . ?
N21 C123 1.338(7) . ?
N22 C122 1.356(6) . ?
N22 C123 1.320(6) . ?
N23 C127 1.435(7) . ?
N23 C130 1.376(9) . ?
N23 C131 1.363(8) . ?
N23 C227 1.336(7) . ?
N24 C130 1.341(8) . ?
N24 C132 1.375(9) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.342(7) . ?
C3 H3 0.9500 . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C10 1.501(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C16 1.514(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C14 C25 1.501(4) . ?
C13 H13 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.325(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.316(6) . ?
C36 H36 0.9500 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C40 C43 1.495(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C47 C58 1.490(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C45 C49 1.498(2) . ?
C44 H44 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.377(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.414(10) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.341(6) . ?
C69 H69 0.9500 . ?
C73 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C76 1.487(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C77 C78 1.3900 . ?
C76 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 C79 1.3900 . ?
C80 C91 1.501(3) . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 C82A 1.442(4) . ?
C78 C82B 1.573(5) . ?
C82A C83A 1.3900 . ?
C82A C87A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C82B C87B 1.3900 . ?
C82B C83B 1.3900 . ?
C87B H87B 0.9500 . ?
C87B C86B 1.3900 . ?
C86B H86B 0.9500 . ?
C86B C85B 1.3900 . ?
C85B C84B 1.3900 . ?
C84B H84B 0.9500 . ?
C84B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.387(9) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.350(8) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.340(8) . ?
C102 H102 0.9500 . ?
C106 C107 1.3900 . ?
C106 C105 1.3900 . ?
C106 C109 1.452(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C113 C112 1.3900 . ?
C113 C114 1.3900 . ?
C113 C124 1.461(4) . ?
C113 C224 1.633(7) . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C111 C110 1.3900 . ?
C111 C115 1.505(4) . ?
C110 H110 0.9500 . ?
C110 C109 1.3900 . ?
C109 C114 1.3900 . ?
C109 C206 1.542(5) . ?
C114 H114 0.9500 . ?
C118 C117 1.3900 . ?
C118 C119 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.392(8) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C127 C128 1.3900 . ?
C127 C126 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.484(11) . ?
C132 H132 0.9500 . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 C207 1.3900 . ?
C207 H207 0.9500 . ?
C207 C208 1.3900 . ?
C208 H208 0.9500 . ?
C224 C225 1.3900 . ?
C224 C229 1.3900 . ?
C225 H225 0.9500 . ?
C225 C226 1.3900 . ?
C226 H226 0.9500 . ?
C226 C227 1.3900 . ?
C227 C228 1.3900 . ?
C228 H228 0.9500 . ?
C228 C229 1.3900 . ?
C229 H229 0.9500 . ?
F1 B1 1.366(10) . ?
F2 B1 1.336(10) . ?
F3 B1 1.354(10) . ?
F4 B1 1.346(10) . ?
F5 B2 1.308(8) . ?
F6 B2 1.323(8) . ?
F7 B2 1.428(10) . ?
F8 B2 1.315(8) . ?
F9 B3 1.372(8) . ?
F10 B3 1.350(8) . ?
F11 B3 1.339(8) . ?
F28 B3 1.344(7) . ?
F12 B4 1.391(11) . ?
F13 B4 1.378(11) . ?
F14 B4 1.412(11) . ?
F15 B4 1.381(11) . ?
F16 B5 1.389(11) . ?
F17 B5 1.375(12) . ?
F18 B5 1.379(12) . ?
F19 B5 1.373(11) . ?
F20 B6 1.344(7) . ?
F21 B6 1.398(8) . ?
F22 B6 1.342(7) . ?
F23 B6 1.317(6) . ?
F24 B7 1.414(11) . ?
F25 B7 1.380(11) . ?
F26 B7 1.358(11) . ?
F27 B7 1.356(10) . ?
O1 C134 1.194(12) . ?
O2 C134 1.388(13) . ?
O2 C135 1.424(12) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C133 C134 1.486(13) . ?
C135 H13D 0.9900 . ?
C135 H13E 0.9900 . ?
C135 C136 1.535(13) . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
N25 C137 1.097(7) . ?
C137 C138 1.459(9) . ?
C138 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
N26 C139 1.089(8) . ?
C139 C140 1.423(9) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
N27 C141 1.204(12) . ?
C141 C142 1.546(14) . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 N2 177.2(3) . . . . ?
Pd1 N1 C2 C3 -176.2(3) . . . . ?
Pd1 N7 C34 N8 -174.5(3) . . . . ?
Pd1 N7 C35 C36 173.2(4) . . . . ?
Pd1 N13 C67 N14 -178.8(3) . . . . ?
Pd1 N13 C68 C69 177.5(4) . . . . ?
Pd1 N22 C122 C121 177.7(3) 7_656 . . . ?
Pd1 N22 C123 N21 -178.0(3) 7_656 . . . ?
Pd2 N4 C22 N3 175.3(4) . . . . ?
Pd2 N4 C24 C23 -174.5(4) . . . . ?
Pd2 N10 C56 C55 176.6(4) . . . . ?
Pd2 N10 C57 N9 -176.7(3) . . . . ?
Pd2 N18 C97 N17 -176.0(3) 7_656 . . . ?
Pd2 N18 C98 C99 174.3(4) 7_656 . . . ?
Pd2 N19 C100 N20 -174.1(4) . . . . ?
Pd2 N19 C101 C102 172.9(5) . . . . ?
Pd3 N6 C31 N5 176.2(4) 7_656 . . . ?
Pd3 N6 C33 C32 -173.2(6) 7_656 . . . ?
Pd3 N12 C64 N11 179.2(4) . . . . ?
Pd3 N12 C65 C66 176.2(5) . . . . ?
Pd3 N16 C89 C88 175.7(4) 7_656 . . . ?
Pd3 N16 C90 N15 -177.3(4) 7_656 . . . ?
Pd3 N24 C130 N23 -177.4(4) 7_656 . . . ?
Pd3 N24 C132 C131 172.4(5) 7_656 . . . ?
N1 C2 C3 N2 0.0(5) . . . . ?
N2 C4 C9 C8 -176.0(4) . . . . ?
N3 C19 C20 C21 -175.8(5) . . . . ?
N3 C19 C18 C17 175.8(5) . . . . ?
N3 C23 C24 N4 1.4(8) . . . . ?
N5 C28 C29 C30 175.3(4) . . . . ?
N5 C32 C33 N6 -3.5(9) . . . . ?
N7 C35 C36 N8 1.1(6) . . . . ?
N8 C37 C42 C41 179.9(3) . . . . ?
N8 C37 C38 C39 -179.9(3) . . . . ?
N9 C52 C53 C54 176.4(3) . . . . ?
N9 C55 C56 N10 -1.2(6) . . . . ?
N11 C61 C60 C59 177.3(4) . . . . ?
N12 C65 C66 N11 3.4(10) . . . . ?
N13 C68 C69 N14 2.7(6) . . . . ?
N14 C70 C75 C74 179.9(3) . . . . ?
N15 C85A C86A C87A 178.9(6) . . . . ?
N15 C85B C84B C83B -173.6(11) . . . . ?
N15 C88 C89 N16 1.6(7) . . . . ?
N17 C94 C93 C92 -175.3(3) . . . . ?
N18 C98 C99 N17 0.7(7) . . . . ?
N19 C101 C102 N20 -0.3(9) . . . . ?
N20 C103 C104 C105 -175.2(7) . . . . ?
N20 C203 C204 C205 -172.6(10) . . . . ?
N20 C203 C208 C207 172.8(10) . . . . ?
N21 C118 C117 C116 -174.2(4) . . . . ?
N21 C118 C119 C120 174.3(4) . . . . ?
N21 C121 C122 N22 1.1(5) . . . . ?
N23 C127 C128 C129 -175.7(6) . . . . ?
N23 C127 C126 C125 175.3(6) . . . . ?
N23 C131 C132 N24 3.2(9) . . . . ?
N23 C227 C228 C229 159.1(10) . . . . ?
C1 N1 C2 C3 -1.0(5) . . . . ?
C1 N2 C3 C2 0.9(5) . . . . ?
C1 N2 C4 C5 -127.6(4) . . . . ?
C1 N2 C4 C9 48.3(5) . . . . ?
C2 N1 C1 N2 1.6(5) . . . . ?
C3 N2 C1 N1 -1.6(5) . . . . ?
C3 N2 C4 C5 54.3(6) . . . . ?
C3 N2 C4 C9 -129.7(4) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C10 C15 C14 -176.3(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C10 C11 42.2(4) . . . . ?
C6 C7 C10 C15 -141.6(2) . . . . ?
C6 C5 C4 N2 175.9(4) . . . . ?
C6 C5 C4 C9 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C4 N2 C1 N1 -180.0(4) . . . . ?
C4 N2 C3 C2 179.2(4) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C7 C10 C11 -133.0(3) . . . . ?
C8 C7 C10 C15 43.3(4) . . . . ?
C12 C11 C10 C7 176.2(4) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C16 C17 C18 -177.5(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C16 C21 -38.0(4) . . . . ?
C11 C12 C16 C17 139.5(3) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C10 C7 C6 C5 -175.1(4) . . . . ?
C10 C7 C8 C9 175.2(3) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C10 C15 C14 C25 177.1(4) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C25 C26 143.8(3) . . . . ?
C15 C14 C25 C30 -40.5(4) . . . . ?
C14 C25 C26 C27 175.6(4) . . . . ?
C14 C25 C30 C29 -175.7(4) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C16 C21 148.1(3) . . . . ?
C13 C12 C16 C17 -34.4(4) . . . . ?
C13 C14 C25 C26 -39.1(4) . . . . ?
C13 C14 C25 C30 136.6(3) . . . . ?
C19 N3 C22 N4 -179.5(5) . . . . ?
C19 N3 C23 C24 178.0(6) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C21 C16 C12 177.5(4) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 C12 C11 C10 -173.7(4) . . . . ?
C16 C12 C13 C14 174.0(4) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C22 N3 C19 C20 133.8(5) . . . . ?
C22 N3 C19 C18 -41.9(7) . . . . ?
C22 N3 C23 C24 -0.1(7) . . . . ?
C22 N4 C24 C23 -2.1(7) . . . . ?
C23 N3 C19 C20 -44.0(7) . . . . ?
C23 N3 C19 C18 140.2(6) . . . . ?
C23 N3 C22 N4 -1.3(7) . . . . ?
C24 N4 C22 N3 2.1(7) . . . . ?
C25 C14 C13 C12 -177.1(4) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 N5 -175.2(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 N5 C31 N6 179.6(5) . . . . ?
C28 N5 C32 C33 -178.9(6) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31 N5 C28 C27 137.9(5) . . . . ?
C31 N5 C28 C29 -37.4(7) . . . . ?
C31 N5 C32 C33 4.0(9) . . . . ?
C31 N6 C33 C32 1.7(9) . . . . ?
C32 N5 C28 C27 -38.8(8) . . . . ?
C32 N5 C28 C29 146.0(6) . . . . ?
C32 N5 C31 N6 -3.2(8) . . . . ?
C33 N6 C31 N5 0.9(8) . . . . ?
C34 N7 C35 C36 -1.0(6) . . . . ?
C34 N8 C36 C35 -0.8(5) . . . . ?
C34 N8 C37 C42 -145.0(4) . . . . ?
C34 N8 C37 C38 34.9(5) . . . . ?
C35 N7 C34 N8 0.4(5) . . . . ?
C36 N8 C34 N7 0.3(5) . . . . ?
C36 N8 C37 C42 34.3(5) . . . . ?
C36 N8 C37 C38 -145.8(4) . . . . ?
C37 N8 C34 N7 179.7(4) . . . . ?
C37 N8 C36 C35 179.7(4) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C41 C40 C43 -179.5(3) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 C43 C48 49.4(3) . . . . ?
C41 C40 C43 C44 -135.82(18) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C43 C48 C47 174.7(3) . . . . ?
C40 C43 C44 C45 -174.8(2) . . . . ?
C39 C40 C43 C48 -130.10(18) . . . . ?
C39 C40 C43 C44 44.7(3) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C43 C40 C39 C38 179.5(2) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C43 C48 C47 C58 -173.3(3) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C58 C63 36.1(3) . . . . ?
C48 C47 C58 C59 -146.6(2) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C45 C49 -177.4(3) . . . . ?
C47 C58 C63 C62 177.2(3) . . . . ?
C47 C58 C59 C60 -177.2(3) . . . . ?
C46 C47 C58 C63 -137.1(2) . . . . ?
C46 C47 C58 C59 40.1(3) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C46 C45 C49 C50 40.2(3) . . . . ?
C46 C45 C49 C54 -143.20(18) . . . . ?
C45 C49 C50 C51 176.6(3) . . . . ?
C45 C49 C54 C53 -176.6(3) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C49 C50 -137.19(18) . . . . ?
C44 C45 C49 C54 39.4(3) . . . . ?
C49 C45 C44 C43 177.4(2) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 N9 -176.4(3) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 N9 C55 C56 -179.4(4) . . . . ?
C52 N9 C57 N10 -179.3(4) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 N9 C52 C51 -138.7(4) . . . . ?
C55 N9 C52 C53 44.8(5) . . . . ?
C55 N9 C57 N10 1.1(5) . . . . ?
C56 N10 C57 N9 -1.9(5) . . . . ?
C57 N9 C52 C51 41.8(5) . . . . ?
C57 N9 C52 C53 -134.6(3) . . . . ?
C57 N9 C55 C56 0.1(6) . . . . ?
C57 N10 C56 C55 1.9(6) . . . . ?
C58 C47 C46 C45 173.2(3) . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C63 C62 C61 N11 -177.4(4) . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 N11 C64 N12 179.3(5) . . . . ?
C61 N11 C66 C65 -178.1(6) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C64 N11 C61 C62 52.2(7) . . . . ?
C64 N11 C61 C60 -125.2(6) . . . . ?
C64 N11 C66 C65 -6.0(8) . . . . ?
C64 N12 C65 C66 0.6(9) . . . . ?
C65 N12 C64 N11 -4.7(9) . . . . ?
C66 N11 C61 C62 -137.1(6) . . . . ?
C66 N11 C61 C60 45.6(8) . . . . ?
C66 N11 C64 N12 7.0(8) . . . . ?
C67 N13 C68 C69 -2.3(6) . . . . ?
C67 N14 C69 C68 -2.1(6) . . . . ?
C67 N14 C70 C71 -142.7(4) . . . . ?
C67 N14 C70 C75 37.4(5) . . . . ?
C68 N13 C67 N14 0.9(6) . . . . ?
C69 N14 C67 N13 0.7(6) . . . . ?
C69 N14 C70 C71 35.7(6) . . . . ?
C69 N14 C70 C75 -144.2(4) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C73 C76 C81 C80 -175.8(3) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 C76 C77 53.6(3) . . . . ?
C72 C73 C76 C81 -130.7(2) . . . . ?
C72 C71 C70 N14 -179.9(3) . . . . ?
C72 C71 C70 C75 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C70 N14 C67 N13 179.4(4) . . . . ?
C70 N14 C69 C68 179.3(4) . . . . ?
C70 C75 C74 C73 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C74 C73 C76 C77 -126.6(2) . . . . ?
C74 C73 C76 C81 49.2(3) . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C77 C78 C82A C83A 33.5(6) . . . . ?
C77 C78 C82A C87A -148.1(3) . . . . ?
C77 C78 C82B C87B 147.6(5) . . . . ?
C77 C78 C82B C83B -24.5(8) . . . . ?
C76 C73 C72 C71 179.9(3) . . . . ?
C76 C73 C74 C75 -179.9(3) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C78 C82A -171.2(4) . . . . ?
C76 C77 C78 C82B -178.3(5) . . . . ?
C76 C81 C80 C79 0.0 . . . . ?
C76 C81 C80 C91 178.0(3) . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C81 C80 C91 C96 35.1(3) . . . . ?
C81 C80 C91 C92 -140.68(19) . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C80 C79 C78 C82A 170.9(4) . . . . ?
C80 C79 C78 C82B 178.4(5) . . . . ?
C80 C91 C96 C95 -175.8(3) . . . . ?
C80 C91 C92 C93 175.8(3) . . . . ?
C79 C80 C91 C96 -146.90(18) . . . . ?
C79 C80 C91 C92 37.3(3) . . . . ?
C79 C78 C82A C83A -137.6(3) . . . . ?
C79 C78 C82A C87A 40.8(5) . . . . ?
C79 C78 C82B C87B -30.7(7) . . . . ?
C79 C78 C82B C83B 157.2(5) . . . . ?
C78 C77 C76 C73 175.7(3) . . . . ?
C78 C77 C76 C81 0.0 . . . . ?
C78 C82A C83A C84A 178.3(6) . . . . ?
C78 C82A C87A C86A -178.4(6) . . . . ?
C78 C82B C87B C86B -172.2(9) . . . . ?
C78 C82B C83B C84B 172.0(9) . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C82A C87A C86A 0.0 . . . . ?
C83A C84A C85A N15 -178.8(7) . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C85A N15 C88 C89 178.2(5) . . . . ?
C85A N15 C90 N16 -178.4(5) . . . . ?
C85A C86A C87A C82A 0.0 . . . . ?
C87A C82A C83A C84A 0.0 . . . . ?
C82B C87B C86B C85B 0.0 . . . . ?
C87B C82B C83B C84B 0.0 . . . . ?
C87B C86B C85B N15 173.9(10) . . . . ?
C87B C86B C85B C84B 0.0 . . . . ?
C86B C85B C84B C83B 0.0 . . . . ?
C85B N15 C88 C89 -179.0(6) . . . . ?
C85B N15 C90 N16 178.5(6) . . . . ?
C85B C84B C83B C82B 0.0 . . . . ?
C83B C82B C87B C86B 0.0 . . . . ?
C88 N15 C85A C84A -133.8(6) . . . . ?
C88 N15 C85A C86A 47.3(8) . . . . ?
C88 N15 C85B C86B 112.7(7) . . . . ?
C88 N15 C85B C84B -73.5(9) . . . . ?
C88 N15 C90 N16 1.7(7) . . . . ?
C89 N16 C90 N15 -0.7(7) . . . . ?
C90 N15 C85A C84A 46.3(7) . . . . ?
C90 N15 C85A C86A -132.5(5) . . . . ?
C90 N15 C85B C86B -63.6(9) . . . . ?
C90 N15 C85B C84B 110.2(8) . . . . ?
C90 N15 C88 C89 -2.0(7) . . . . ?
C90 N16 C89 C88 -0.6(7) . . . . ?
C91 C80 C79 C78 -178.0(3) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C95 C94 N17 175.3(3) . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 N17 C97 N18 180.0(4) . . . . ?
C94 N17 C99 C98 -179.1(4) . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 N17 C94 C95 -132.3(4) . . . . ?
C97 N17 C94 C93 43.0(5) . . . . ?
C97 N17 C99 C98 -2.1(6) . . . . ?
C97 N18 C98 C99 1.0(6) . . . . ?
C98 N18 C97 N17 -2.5(5) . . . . ?
C99 N17 C94 C95 44.1(5) . . . . ?
C99 N17 C94 C93 -140.6(4) . . . . ?
C99 N17 C97 N18 2.9(5) . . . . ?
C100 N19 C101 C102 0.6(8) . . . . ?
C100 N20 C102 C101 -0.2(8) . . . . ?
C100 N20 C103 C108 -134.0(6) . . . . ?
C100 N20 C103 C104 41.2(8) . . . . ?
C100 N20 C203 C204 125.3(8) . . . . ?
C100 N20 C203 C208 -47.4(11) . . . . ?
C101 N19 C100 N20 -0.7(7) . . . . ?
C102 N20 C100 N19 0.6(7) . . . . ?
C102 N20 C103 C108 51.3(10) . . . . ?
C102 N20 C103 C104 -133.5(7) . . . . ?
C102 N20 C203 C204 -59.7(10) . . . . ?
C102 N20 C203 C208 127.6(8) . . . . ?
C106 C107 C108 C103 0.0 . . . . ?
C106 C109 C114 C113 -165.0(5) . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C107 C106 C109 C110 48.1(6) . . . . ?
C107 C106 C109 C114 -147.8(4) . . . . ?
C107 C108 C103 N20 175.2(7) . . . . ?
C107 C108 C103 C104 0.0 . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C103 N20 C100 N19 -175.3(6) . . . . ?
C103 N20 C102 C101 175.2(7) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C105 C106 C109 C110 -134.8(5) . . . . ?
C105 C106 C109 C114 29.3(7) . . . . ?
C113 C112 C111 C110 0.0 . . . . ?
C113 C112 C111 C115 179.6(5) . . . . ?
C113 C124 C125 C126 -170.1(6) . . . . ?
C113 C224 C225 C226 164.3(9) . . . . ?
C113 C224 C229 C228 -165.4(8) . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C112 C113 C124 C129 43.2(5) . . . . ?
C112 C113 C124 C125 -146.0(4) . . . . ?
C112 C113 C224 C225 141.5(5) . . . . ?
C112 C113 C224 C229 -53.6(7) . . . . ?
C112 C111 C110 C109 0.0 . . . . ?
C112 C111 C115 C116 140.0(3) . . . . ?
C112 C111 C115 C120 -45.0(4) . . . . ?
C111 C110 C109 C106 163.0(6) . . . . ?
C111 C110 C109 C114 0.0 . . . . ?
C111 C110 C109 C206 179.0(6) . . . . ?
C111 C115 C120 C119 -175.1(4) . . . . ?
C110 C111 C115 C116 -40.4(4) . . . . ?
C110 C111 C115 C120 134.7(3) . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C110 C109 C206 C205 144.2(5) . . . . ?
C110 C109 C206 C207 -47.3(8) . . . . ?
C109 C106 C107 C108 177.4(7) . . . . ?
C109 C106 C105 C104 -176.9(8) . . . . ?
C109 C206 C207 C208 -168.7(9) . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C114 C113 C124 C129 -143.6(3) . . . . ?
C114 C113 C124 C125 27.3(6) . . . . ?
C114 C113 C224 C225 -21.1(9) . . . . ?
C114 C113 C224 C229 143.8(5) . . . . ?
C114 C109 C206 C205 -36.9(9) . . . . ?
C114 C109 C206 C207 131.6(5) . . . . ?
C118 N21 C121 C122 179.8(4) . . . . ?
C118 N21 C123 N22 179.4(4) . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C117 C116 C115 C111 175.1(4) . . . . ?
C117 C116 C115 C120 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C115 C111 C110 C109 -179.6(5) . . . . ?
C115 C120 C119 C118 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C121 N21 C118 C117 -50.2(5) . . . . ?
C121 N21 C118 C119 135.6(4) . . . . ?
C121 N21 C123 N22 -0.5(5) . . . . ?
C122 N22 C123 N21 1.2(5) . . . . ?
C123 N21 C118 C117 130.0(4) . . . . ?
C123 N21 C118 C119 -44.2(5) . . . . ?
C123 N21 C121 C122 -0.4(5) . . . . ?
C123 N22 C122 C121 -1.4(5) . . . . ?
C127 N23 C130 N24 179.4(6) . . . . ?
C127 N23 C131 C132 -178.7(6) . . . . ?
C127 C128 C129 C124 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C128 C129 C124 C113 171.7(5) . . . . ?
C128 C129 C124 C125 0.0 . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
C124 C113 C112 C111 173.0(5) . . . . ?
C124 C113 C114 C109 -173.4(5) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C130 N23 C127 C128 44.1(8) . . . . ?
C130 N23 C127 C126 -131.3(6) . . . . ?
C130 N23 C131 C132 -6.1(8) . . . . ?
C130 N23 C227 C226 -71.9(7) . . . . ?
C130 N23 C227 C228 127.7(7) . . . . ?
C130 N24 C132 C131 0.9(8) . . . . ?
C131 N23 C127 C128 -144.7(6) . . . . ?
C131 N23 C127 C126 39.8(8) . . . . ?
C131 N23 C130 N24 7.4(8) . . . . ?
C131 N23 C227 C226 115.8(11) . . . . ?
C131 N23 C227 C228 -44.7(15) . . . . ?
C132 N24 C130 N23 -4.9(8) . . . . ?
C203 N20 C100 N19 176.3(7) . . . . ?
C203 N20 C102 C101 -176.2(8) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C204 C205 C206 C109 168.1(9) . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C109 C114 C113 -178.9(6) . . . . ?
C206 C207 C208 C203 0.0 . . . . ?
C208 C203 C204 C205 0.0 . . . . ?
C224 C113 C112 C111 -163.7(5) . . . . ?
C224 C113 C114 C109 161.2(6) . . . . ?
C224 C225 C226 C227 0.0 . . . . ?
C225 C224 C229 C228 0.0 . . . . ?
C225 C226 C227 N23 -161.3(9) . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 N23 C130 N24 -167.6(6) . . . . ?
C227 N23 C131 C132 166.2(10) . . . . ?
C227 C228 C229 C224 0.0 . . . . ?
C229 C224 C225 C226 0.0 . . . . ?
C134 O2 C135 C136 170.9(12) . . . . ?
C135 O2 C134 O1 -7(2) . . . . ?
C135 O2 C134 C133 -179.4(13) . . . . ?
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 0.0000 -1.0000 0.0020 -0.0036 0.0476
-0.0000 -0.0000 1.0000 -0.0020 0.0036 -0.0476
-1.0000 0.0000 -0.0000 0.0358 0.0068 0.0040
1.0000 -0.0000 0.0000 -0.0358 -0.0068 -0.0040
0.0000 1.0000 0.0000 -0.0086 0.0431 0.0036
1.0000 1.0000 0.0000 -0.0444 0.0362 -0.0004
-1.0000 -1.0000 -0.0000 0.0444 -0.0362 0.0004
1.0000 -1.0000 0.0000 -0.0272 -0.0499 -0.0075
-1.0000 1.0000 -0.0000 0.0272 0.0499 0.0075
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 -0.349 -0.088 -0.029 23816.7 6377.4 '8 BF4'
