#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:37:14 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303764 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719638.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_7719638
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
'C120 H96 N48 Pd6 S12, 12(B F4), 28(C2 H3 N), 2(C6 H14 O), 4[C2H3N], 2.5[C2H3N]'
_chemical_formula_sum            'C201 H227.5 B12 F48 N82.5 O2 Pd6 S12'
_chemical_formula_weight         5895.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-08-19
_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                 111.9603(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.51690(15)
_cell_length_b                   33.34179(13)
_cell_length_c                   22.84232(14)
_cell_measurement_reflns_used    80275
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.1720
_cell_measurement_theta_min      2.4710
_cell_volume                     13785.65(17)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.141a 64-bit (release 04-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 100.00   0.50    0.50    --   76.61-125.00   0.00   50
  2  ω     77.00 103.00   0.50    0.50    --   76.61-125.00 -90.00   52
  3  ω     63.00  89.00   0.50    0.50    --   75.73-111.00 -90.00   52
  4  ω     40.00  66.00   0.50    0.50    --   76.61-125.00-120.00   52
  5  ω     66.00  92.00   0.50    0.50    --   75.73-111.00-150.00   52
  6  ω     53.00  79.00   0.50    0.50    --   76.61 -95.00-150.00   52
  7  ω     41.00  84.00   0.50    0.50    --   76.61 -95.00 -90.00   86
  8  ω     40.00  71.00   0.50    0.50    --   79.75 -65.00-151.36   62
  9  ω     26.00  68.00   0.50    0.50    --   63.87 -95.00 -30.00   84
 10  ω     58.00  83.00   0.50    0.50    --   76.61 -95.00 120.00   50
 11  ω     40.00  80.00   0.50    0.50    --   76.61 -95.00 150.00   80
 12  ω     41.00  67.00   0.50    0.50    --   79.75 -68.00 151.53   52
 13  ω     65.00  90.00   0.50    0.50    --   75.73   0.00  90.00   50
 14  ω     69.00  94.00   0.50    0.50    --   63.87  28.00 122.00   50
 15  ω     77.00 102.00   0.50    0.50    --   75.73  28.00 122.00   50
 16  ω     90.00 115.00   0.50    0.50    --   76.61  28.00 122.00   50
 17  ω     62.00 125.00   0.50    0.50    --   79.75  21.00  90.24  126
 18  ω     54.00 117.00   0.50    0.50    --   79.75  14.00  30.17  126
 19  ω     48.00 100.00   0.50    0.50    --   79.75  18.00 -19.57  104
 20  ω     88.00 114.00   0.50    0.50    --   79.75   5.00-132.23   52
 21  ω     64.00 124.00   0.50    0.50    --   79.75  22.00 -99.83  120
 22  ω     54.00 114.00   0.50    0.50    --   79.75  19.00-123.24  120
 23  ω     70.00 120.00   0.50    0.50    --   79.75   6.00 -24.49  100
 24  ω     58.00 111.00   0.50    0.50    --   79.75   1.00 108.21  106
 25  ω     58.00 118.00   0.50    0.50    --   79.75   5.00 158.87  120
 26  ω    -70.00 -41.00   0.50    0.50    --  -71.12   0.00 -30.00   58
 27  ω    -66.00 -35.00   0.50    0.50    --  -71.12   0.00-150.00   62
 28  ω    -71.00 -37.00   0.50    0.50    --  -71.12   0.00-180.00   68
 29  ω    -66.00 -35.00   0.50    0.50    --  -71.12   0.00-120.00   62
 30  ω    -71.00 -42.00   0.50    0.50    --  -71.12   0.00 -60.00   58
 31  ω    -92.00 -67.00   0.50    0.50    --  -64.59 -28.00 -39.00   50
 32  ω   -109.00 -80.00   0.50    0.50    --  -76.25 -78.00 -55.36   58
 33  ω   -111.00 -85.00   0.50    0.50    --  -76.25 -83.00-142.17   52
 34  ω   -111.00 -83.00   0.50    0.50    --  -76.25 -75.00-121.25   56
 35  ω   -111.00 -77.00   0.50    0.50    --  -71.12 -28.00 -39.00   68
 36  ω    -69.00 -41.00   0.50    0.50    --  -76.25  87.00-167.28   56
 37  ω    -75.00 -32.00   0.50    0.50    --  -71.12 111.00-180.00   86
 38  ω    -69.00 -41.00   0.50    0.50    --  -76.25 123.00-156.37   56
 39  ω    -80.00 -55.00   0.50    0.50    --  -76.25  88.00 -69.41   50
 40  ω    -86.00 -31.00   0.50    0.50    --  -71.12 111.00 120.00  110
;
_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      -0.0802403000
_diffrn_orient_matrix_UB_12      -0.0126596000
_diffrn_orient_matrix_UB_13      -0.0127758000
_diffrn_orient_matrix_UB_21      0.0222084000
_diffrn_orient_matrix_UB_22      -0.0114073000
_diffrn_orient_matrix_UB_23      0.0700320000
_diffrn_orient_matrix_UB_31      -0.0177092000
_diffrn_orient_matrix_UB_32      0.0429538000
_diffrn_orient_matrix_UB_33      0.0148386000
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            175849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.774
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
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    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             5974
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.597
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1563
_refine_ls_number_reflns         28191
_refine_ls_number_restraints     2175
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1692P)²+24.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23438
_reflns_number_total             28191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02223a2.cif
_cod_data_source_block           jm-484
_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        13785.65(16)
_cod_original_formula_sum        'C201 H227.50 B12 F48 N82.50 O2 Pd6 S12'
_cod_database_code               7719638
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C188 H208 B12 F48 N76 O2 Pd6 S12'
_chemical_oxdiff_usercomment     'CRYSTALLISED FROM CD3CN AND 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   0.535
_shelx_estimated_absorpt_t_min   0.382
_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
 C89-C91 = C89-C90 = C94-C92 = C92-C93
 1.54 with sigma of 0.02
 N37-C85
 1.14 with sigma of 0.02
 C77-C78
 1.46 with sigma of 0.02
 C85-C86
 1.46 with sigma of 0.02
 N36-C83
 1.14 with sigma of 0.02
 C83-C84
 1.46 with sigma of 0.02
 N38-C87
 1.14 with sigma of 0.02
 C87-C88
 1.46 with sigma of 0.02
 N26-C63
 1.14 with sigma of 0.02
 C63-C64
 1.46 with sigma of 0.02
 N31-C73
 1.14 with sigma of 0.02
 C73-C74
 1.46 with sigma of 0.02
 N30-C71
 1.14 with sigma of 0.02
 C71-C72
 1.46 with sigma of 0.02
 N32-C75
 1.14 with sigma of 0.02
 C75-C76
 1.46 with sigma of 0.02
 N29-C69
 1.14 with sigma of 0.02
 C69-C70
 1.46 with sigma of 0.02
 N25-C61
 1.14 with sigma of 0.02
 C61-C62
 1.46 with sigma of 0.02
 N28-C67
 1.14 with sigma of 0.02
 C67-C68
 1.46 with sigma of 0.02
 N33-C77
 1.14 with sigma of 0.02
 N34-C79
 1.14 with sigma of 0.02
 C79-C80
 1.46 with sigma of 0.02
 N27-C65
 1.14 with sigma of 0.02
 C65-C66
 1.46 with sigma of 0.02
 F24-B6 = F22-B6 = F23-B6 = F21-B6 = F20-B5 = F19-B5 = F17-B5 = F18-B5 = F7-B2
 = F5-B2 = F6-B2 = F8-B2 = F3-B1 = F1-B1 = F2-B1 = F4-B1 = F16-B4 = F13-B4 =
 F14-B4 = F15-B4
 1.42 with sigma of 0.02
 N35-C81
 1.14 with sigma of 0.02
 C81-C82
 1.46 with sigma of 0.02
 F9-B3 = F12-B3 = F10-B3 = F11-B3
 1.42 with sigma of 0.02
 O1-C92 = O1-C89
 1.44 with sigma of 0.02
 N33-C78
 2.59 with sigma of 0.04
 N37-C86
 2.59 with sigma of 0.04
 N36-C84
 2.59 with sigma of 0.04
 N38-C88
 2.59 with sigma of 0.04
 N26-C64
 2.59 with sigma of 0.04
 N31-C74
 2.59 with sigma of 0.04
 N30-C72
 2.59 with sigma of 0.04
 N32-C76
 2.59 with sigma of 0.04
 N29-C70
 2.59 with sigma of 0.04
 N25-C62
 2.59 with sigma of 0.04
 N28-C68
 2.59 with sigma of 0.04
 N34-C80
 2.59 with sigma of 0.04
 N27-C66
 2.59 with sigma of 0.04
 N35-C82
 2.59 with sigma of 0.04
 C94-C93
 2.54 with sigma of 0.04
 C91-C90
 2.54 with sigma of 0.04
 F12-F9 \\sim F10-F11
 with sigma of 0.02
 F11-F9 \\sim F9-F10
 with sigma of 0.02
 F10-F11 \\sim F11-F9
 with sigma of 0.02
 F12-F11 \\sim F11-F10
 with sigma of 0.02
 F11-F10 \\sim F10-F12
 with sigma of 0.02
 C93-O1 \\sim O1-C94
 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.a Ternary CH refined with riding coordinates:
 C89(H89), C92(H92)
5.b Me refined with riding coordinates:
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60)
5.d Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C72(H72A,H72B,
 H72C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C84(H84A,
 H84B,H84C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C88(H88A,H88B,H88C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 294 electrons were 
found in a volume of 1362Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[C2H3N], 2.5[C2H3N] per Asymmetric Unit 
which account for 286 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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.58573(2) 0.68843(2) 0.30164(2) 0.04382(12) Uani 1 1 d . U . . .
Pd2 Pd 0.11544(2) 0.44088(2) 0.20292(2) 0.04617(12) Uani 1 1 d . . . . .
Pd3 Pd 0.75558(2) 0.34645(2) 0.37931(2) 0.04111(11) Uani 1 1 d . U . . .
S1 S 0.30158(11) 0.58779(5) 0.17831(9) 0.0709(4) Uani 1 1 d . U . . .
S2 S 0.38546(10) 0.72456(5) 0.44698(8) 0.0633(4) Uani 1 1 d . U . . .
S3 S 0.71422(10) 0.52079(4) 0.27937(9) 0.0651(4) Uani 1 1 d . U . . .
S4 S 0.80941(11) 0.65891(5) 0.56284(8) 0.0766(5) Uani 1 1 d . U . . .
S5 S 0.41783(10) 0.35646(7) 0.23642(9) 0.0781(5) Uani 1 1 d . U . . .
S6 S 0.93294(10) 0.43637(5) 0.62069(7) 0.0634(4) Uani 1 1 d . U . . .
N1 N 0.4979(3) 0.67088(14) 0.2281(2) 0.0545(9) Uani 1 1 d . U . . .
N2 N 0.4072(3) 0.63523(16) 0.1644(3) 0.0682(11) Uani 1 1 d . U . . .
N3 N 0.2021(3) 0.52879(16) 0.1233(3) 0.0662(10) Uani 1 1 d . U . . .
N4 N 0.1437(3) 0.48335(15) 0.1541(2) 0.0563(9) Uani 1 1 d . U . . .
N5 N 0.5279(3) 0.72758(14) 0.3324(2) 0.0550(9) Uani 1 1 d . U . . .
N6 N 0.4735(3) 0.75535(14) 0.3898(2) 0.0578(9) Uani 1 1 d . U . . .
N7 N 0.3307(3) 0.74053(14) 0.5380(2) 0.0540(8) Uani 1 1 d . U . . .
N8 N 0.2774(3) 0.70189(13) 0.5853(2) 0.0495(8) Uani 1 1 d . U . . .
N9 N 0.6479(3) 0.65141(13) 0.2733(2) 0.0534(9) Uani 1 1 d . U . . .
N10 N 0.7190(3) 0.60186(14) 0.2707(3) 0.0596(9) Uani 1 1 d . U . . .
N11 N 0.7997(3) 0.45390(14) 0.3102(2) 0.0546(8) Uani 1 1 d . U . . .
N12 N 0.7871(3) 0.39354(13) 0.3399(2) 0.0514(8) Uani 1 1 d . U . . .
N13 N 0.6761(3) 0.70713(14) 0.3731(2) 0.0541(9) Uani 1 1 d . U . . .
N14 N 0.7712(3) 0.70911(15) 0.4616(2) 0.0638(11) Uani 1 1 d . U . . .
N15 N 0.9164(3) 0.64327(15) 0.6776(2) 0.0545(9) Uani 1 1 d . U . . .
N16 N 0.9168(3) 0.60124(14) 0.7502(2) 0.0514(9) Uani 1 1 d . U . . .
N17 N 0.1812(3) 0.40151(15) 0.1820(2) 0.0567(9) Uani 1 1 d . U . . .
N18 N 0.2749(3) 0.37539(19) 0.1683(3) 0.0713(11) Uani 1 1 d . U . . .
N19 N 0.5530(3) 0.34472(16) 0.2313(3) 0.0605(10) Uani 1 1 d . U . . .
N20 N 0.6657(3) 0.34139(14) 0.3006(2) 0.0507(8) Uani 1 1 d . U . . .
N21 N 0.8473(3) 0.35097(14) 0.4583(2) 0.0496(8) Uani 1 1 d . U . . .
N22 N 0.9224(3) 0.36906(15) 0.5514(2) 0.0557(9) Uani 1 1 d . U . . .
N23 N 0.9844(3) 0.46667(15) 0.7396(2) 0.0577(10) Uani 1 1 d . U . . .
N24 N 0.9515(3) 0.51852(14) 0.7799(2) 0.0523(9) Uani 1 1 d . U . . .
C1 C 0.4559(4) 0.63956(18) 0.2233(3) 0.0579(11) Uani 1 1 d . U . . .
H1 H 0.459471 0.622184 0.257335 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4757(4) 0.6870(2) 0.1690(3) 0.0700(14) Uani 1 1 d . U . . .
H2 H 0.496648 0.710008 0.157690 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4191(4) 0.6651(2) 0.1288(3) 0.0755(15) Uani 1 1 d . U . . .
H3 H 0.393140 0.669669 0.085007 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3546(4) 0.6045(2) 0.1385(4) 0.0712(12) Uani 1 1 d . U . . .
C5 C 0.3398(5) 0.5860(2) 0.0832(4) 0.0775(13) Uani 1 1 d . U . . .
H5 H 0.364023 0.591719 0.054995 0.093 Uiso 1 1 calc R U . . .
C6 C 0.2824(5) 0.5563(2) 0.0717(4) 0.0768(13) Uani 1 1 d . U . . .
H6 H 0.263768 0.540263 0.034675 0.092 Uiso 1 1 calc R U . . .
C7 C 0.2589(4) 0.5541(2) 0.1188(4) 0.0689(11) Uani 1 1 d . U . . .
C8 C 0.2065(4) 0.50287(18) 0.1687(3) 0.0597(11) Uani 1 1 d . U . . .
H8 H 0.248716 0.499004 0.206225 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1338(4) 0.5257(2) 0.0772(4) 0.0702(13) Uani 1 1 d . U . . .
H9 H 0.115194 0.540479 0.038900 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0978(4) 0.4975(2) 0.0967(3) 0.0649(12) Uani 1 1 d . U . . .
H10 H 0.048466 0.488865 0.074250 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4979(3) 0.72073(17) 0.3736(3) 0.0522(9) Uani 1 1 d . U . . .
H11 H 0.493665 0.695062 0.390046 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5269(4) 0.76842(18) 0.3230(3) 0.0635(11) Uani 1 1 d . U . . .
H12 H 0.546475 0.781807 0.295922 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4942(4) 0.78611(19) 0.3579(3) 0.0657(11) Uani 1 1 d . U . . .
H13 H 0.486410 0.814057 0.360676 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4416(4) 0.76092(18) 0.4349(3) 0.0579(9) Uani 1 1 d . U . . .
C15 C 0.4490(4) 0.79332(18) 0.4717(3) 0.0599(11) Uani 1 1 d . U . . .
H15 H 0.477473 0.816234 0.470653 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4095(4) 0.78934(18) 0.5124(3) 0.0590(11) Uani 1 1 d . U . . .
H16 H 0.407777 0.809372 0.541456 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3748(4) 0.75393(17) 0.5050(3) 0.0557(9) Uani 1 1 d . U . . .
C18 C 0.3173(3) 0.70249(16) 0.5499(3) 0.0495(9) Uani 1 1 d . U . . .
H18 H 0.334243 0.679396 0.535004 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2970(4) 0.76492(18) 0.5665(3) 0.0623(11) Uani 1 1 d . U . . .
H19 H 0.297086 0.793416 0.566361 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2631(4) 0.74087(17) 0.5954(3) 0.0599(11) Uani 1 1 d . U . . .
H20 H 0.234333 0.749608 0.618632 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6731(4) 0.61632(16) 0.2971(3) 0.0564(10) Uani 1 1 d . U . . .
H21 H 0.660801 0.602966 0.328590 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6767(4) 0.65981(18) 0.2283(3) 0.0615(11) Uani 1 1 d . U . . .
H22 H 0.666883 0.683139 0.202559 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7218(4) 0.62891(18) 0.2268(3) 0.0631(11) Uani 1 1 d . U . . .
H23 H 0.749483 0.626667 0.200491 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7583(4) 0.56542(17) 0.2867(4) 0.0646(11) Uani 1 1 d . U . . .
C25 C 0.8348(4) 0.5617(2) 0.3107(4) 0.0761(14) Uani 1 1 d . U . . .
H25 H 0.868293 0.583642 0.319553 0.091 Uiso 1 1 calc R U . . .
C26 C 0.8562(4) 0.5208(2) 0.3203(4) 0.0744(13) Uani 1 1 d . U . . .
H26 H 0.906080 0.511855 0.336025 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7968(4) 0.49573(17) 0.3043(3) 0.0609(10) Uani 1 1 d . U . . .
C28 C 0.7736(3) 0.43113(16) 0.3450(3) 0.0520(9) Uani 1 1 d . U . . .
H28 H 0.748342 0.441150 0.370256 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8263(4) 0.42828(18) 0.2769(3) 0.0627(11) Uani 1 1 d . U . . .
H29 H 0.847282 0.435578 0.246937 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8173(4) 0.39138(18) 0.2942(3) 0.0619(11) Uani 1 1 d . U . . .
H30 H 0.829626 0.367397 0.277942 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7138(4) 0.68736(17) 0.4258(3) 0.0549(11) Uani 1 1 d . U . . .
H31 H 0.701507 0.661485 0.436337 0.066 Uiso 1 1 calc R U . . .
C32 C 0.7118(4) 0.74215(19) 0.3757(3) 0.0703(14) Uani 1 1 d . U . . .
H32 H 0.696949 0.762202 0.343859 0.084 Uiso 1 1 calc R U . . .
C33 C 0.7711(5) 0.7446(2) 0.4297(3) 0.0754(15) Uani 1 1 d . U . . .
H33 H 0.805642 0.765983 0.443134 0.091 Uiso 1 1 calc R U . . .
C34 C 0.8256(4) 0.6981(2) 0.5206(3) 0.0688(13) Uani 1 1 d . U . . .
C35 C 0.8892(5) 0.7171(2) 0.5519(4) 0.0855(17) Uani 1 1 d . U . . .
H35 H 0.906550 0.739578 0.535908 0.103 Uiso 1 1 calc R U . . .
C36 C 0.9276(5) 0.6996(2) 0.6117(4) 0.0838(17) Uani 1 1 d . U . . .
H36 H 0.973499 0.709296 0.640750 0.101 Uiso 1 1 calc R U . . .
C37 C 0.8924(4) 0.6678(2) 0.6232(3) 0.0659(12) Uani 1 1 d . U . . .
C38 C 0.8751(4) 0.61943(18) 0.6976(3) 0.0553(10) Uani 1 1 d . U . . .
H38 H 0.823260 0.615982 0.677130 0.066 Uiso 1 1 calc R U . . .
C39 C 0.9883(4) 0.64056(19) 0.7191(3) 0.0560(10) Uani 1 1 d . U . . .
H39 H 1.029869 0.654364 0.716960 0.067 Uiso 1 1 calc R U . . .
C40 C 0.9876(3) 0.61401(18) 0.7639(3) 0.0546(10) Uani 1 1 d . U . . .
H40 H 1.029564 0.605650 0.799104 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2522(4) 0.4030(2) 0.1987(3) 0.0605(11) Uani 1 1 d . U . . .
H41 H 0.283660 0.421315 0.228639 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1566(4) 0.3726(2) 0.1368(4) 0.0724(13) Uani 1 1 d . U . . .
H42 H 0.106271 0.365826 0.114430 0.087 Uiso 1 1 calc R U . . .
C43 C 0.2133(4) 0.3555(2) 0.1288(4) 0.0786(14) Uani 1 1 d . U . . .
H43 H 0.211953 0.333789 0.101383 0.094 Uiso 1 1 calc R U . . .
C44 C 0.3486(4) 0.3711(3) 0.1706(4) 0.0747(12) Uani 1 1 d . U . . .
C45 C 0.3713(4) 0.3764(3) 0.1205(4) 0.0791(13) Uani 1 1 d . U . . .
H45 H 0.339801 0.384310 0.079282 0.095 Uiso 1 1 calc R U . . .
C46 C 0.4473(4) 0.3685(3) 0.1387(4) 0.0782(13) Uani 1 1 d . U . . .
H46 H 0.473713 0.371333 0.111475 0.094 Uiso 1 1 calc R U . . .
C47 C 0.4784(4) 0.3563(2) 0.1996(4) 0.0703(12) Uani 1 1 d . U . . .
C48 C 0.5984(3) 0.35352(19) 0.2899(3) 0.0576(10) Uani 1 1 d . U . . .
H48 H 0.583719 0.366927 0.319992 0.069 Uiso 1 1 calc R U . . .
C49 C 0.5929(4) 0.3240(2) 0.2036(3) 0.0649(12) Uani 1 1 d . U . . .
H49 H 0.575095 0.313009 0.162218 0.078 Uiso 1 1 calc R U . . .
C50 C 0.6628(4) 0.3220(2) 0.2467(3) 0.0627(12) Uani 1 1 d . U . . .
H50 H 0.703228 0.309356 0.240627 0.075 Uiso 1 1 calc R U . . .
C51 C 0.8558(3) 0.37459(17) 0.5065(3) 0.0530(10) Uani 1 1 d . U . . .
H51 H 0.819796 0.392961 0.508943 0.064 Uiso 1 1 calc R U . . .
C52 C 0.9092(4) 0.3295(2) 0.4731(3) 0.0629(12) Uani 1 1 d . U . . .
H52 H 0.917556 0.309342 0.447131 0.076 Uiso 1 1 calc R U . . .
C53 C 0.9579(4) 0.3405(2) 0.5299(3) 0.0662(13) Uani 1 1 d . U . . .
H53 H 1.006642 0.330553 0.550809 0.079 Uiso 1 1 calc R U . . .
C54 C 0.9499(4) 0.38661(19) 0.6126(3) 0.0596(11) Uani 1 1 d . U . . .
C55 C 0.9902(4) 0.3688(2) 0.6676(3) 0.0629(12) Uani 1 1 d . U . . .
H55 H 1.005645 0.341579 0.670968 0.075 Uiso 1 1 calc R U . . .
C56 C 1.0071(4) 0.39493(19) 0.7199(3) 0.0633(12) Uani 1 1 d . U . . .
H56 H 1.034104 0.387478 0.762471 0.076 Uiso 1 1 calc R U . . .
C57 C 0.9793(4) 0.43245(19) 0.7007(3) 0.0616(11) Uani 1 1 d . U . . .
C58 C 0.9279(4) 0.49073(18) 0.7357(3) 0.0560(11) Uani 1 1 d . U . . .
H58 H 0.878750 0.488200 0.705948 0.067 Uiso 1 1 calc R U . . .
C59 C 1.0461(4) 0.47982(19) 0.7877(3) 0.0611(12) Uani 1 1 d . U . . .
H59 H 1.094367 0.468673 0.801089 0.073 Uiso 1 1 calc R U . . .
C60 C 1.0244(4) 0.51192(19) 0.8123(3) 0.0615(12) Uani 1 1 d . U . . .
H60 H 1.055470 0.527482 0.846863 0.074 Uiso 1 1 calc R U . . .
F1 F 0.6144(3) 0.80912(11) 0.1649(2) 0.0843(12) Uani 1 1 d D U . . .
F2 F 0.5874(2) 0.75859(11) 0.21854(18) 0.0694(9) Uani 1 1 d D U . . .
F3 F 0.7012(3) 0.76393(18) 0.2168(3) 0.1024(14) Uani 1 1 d D U . . .
F4 F 0.6056(3) 0.74647(13) 0.1298(2) 0.0907(12) Uani 1 1 d D U . . .
B1 B 0.6278(4) 0.7703(2) 0.1850(3) 0.0619(11) Uani 1 1 d D U . . .
F5 F 0.5668(5) 0.63921(18) 0.4355(4) 0.140(2) Uani 1 1 d D U . . .
F6 F 0.5425(4) 0.5970(2) 0.3530(3) 0.1335(19) Uani 1 1 d D U . . .
F7 F 0.6544(4) 0.59662(18) 0.4293(3) 0.1187(16) Uani 1 1 d D U . . .
F8 F 0.5545(4) 0.57297(16) 0.4483(3) 0.1146(16) Uani 1 1 d D U . . .
B2 B 0.5787(7) 0.6014(3) 0.4168(5) 0.1046(16) Uani 1 1 d D U . . .
F9 F 0.8347(5) 0.66162(19) 0.1711(4) 0.165(2) Uani 1 1 d D U . . .
F10 F 0.7710(5) 0.6380(2) 0.0750(5) 0.204(3) Uani 1 1 d D U . . .
F11 F 0.8933(5) 0.6411(2) 0.1125(4) 0.160(2) Uani 1 1 d D U . . .
F12 F 0.8350(4) 0.59593(15) 0.1501(3) 0.1230(18) Uani 1 1 d D U . . .
B3 B 0.8336(8) 0.6328(3) 0.1276(7) 0.130(2) Uani 1 1 d D U . . .
F13 F 0.6135(4) 0.44178(17) 0.4819(3) 0.1187(18) Uani 1 1 d D U . . .
F14 F 0.6180(6) 0.3937(3) 0.4170(5) 0.186(3) Uani 1 1 d D U . . .
F15 F 0.6840(5) 0.3847(2) 0.5111(4) 0.160(2) Uani 1 1 d D U . . .
F16 F 0.7150(5) 0.4339(2) 0.4580(5) 0.159(2) Uani 1 1 d D U . . .
B4 B 0.6583(7) 0.4156(3) 0.4691(6) 0.1243(19) Uani 1 1 d D U . . .
F17 F 0.4300(6) 0.6992(3) 0.0039(4) 0.169(2) Uani 1 1 d D U . . .
F18 F 0.3531(6) 0.6812(3) -0.0933(4) 0.176(3) Uani 1 1 d D U . . .
F19 F 0.4687(5) 0.6591(2) -0.0524(3) 0.139(2) Uani 1 1 d D U . . .
F20 F 0.3846(6) 0.6389(3) -0.0123(4) 0.189(3) Uani 1 1 d D U . . .
N37 N 0.5279(13) 0.7578(5) -0.1337(8) 0.248(7) Uani 1 1 d D U . . .
C85 C 0.5554(16) 0.7421(6) -0.0854(10) 0.242(7) Uani 1 1 d D U . . .
C86 C 0.5980(14) 0.7236(6) -0.0251(9) 0.238(8) Uani 1 1 d D U . . .
H86A H 0.564494 0.714486 -0.004826 0.357 Uiso 1 1 calc R U . . .
H86B H 0.632780 0.743214 0.002092 0.357 Uiso 1 1 calc R U . . .
H86C H 0.625356 0.700600 -0.031979 0.357 Uiso 1 1 calc R U . . .
B5 B 0.4094(9) 0.6717(5) -0.0388(7) 0.156(2) Uani 1 1 d D U . . .
F21 F 0.1060(3) 0.61132(15) 0.0072(2) 0.0990(14) Uani 1 1 d D U . . .
F22 F 0.0235(3) 0.62693(17) -0.0900(2) 0.0987(14) Uani 1 1 d D U . . .
F23 F -0.0107(4) 0.5950(2) -0.0196(3) 0.1294(18) Uani 1 1 d D U . . .
F24 F 0.0555(4) 0.56286(16) -0.0622(3) 0.1231(19) Uani 1 1 d D U . . .
B6 B 0.0454(5) 0.5992(2) -0.0422(4) 0.0753(13) Uani 1 1 d D U . . .
O1 O 0.7043(8) 0.7602(4) 0.6502(8) 0.247(5) Uani 1 1 d D U . . .
C89 C 0.6912(13) 0.7604(6) 0.5844(9) 0.246(5) Uani 1 1 d D U . . .
H89 H 0.741203 0.754677 0.583625 0.295 Uiso 1 1 calc R U . . .
C90 C 0.6778(14) 0.8042(5) 0.5624(12) 0.266(7) Uani 1 1 d D U . . .
H90A H 0.668605 0.805659 0.517204 0.398 Uiso 1 1 calc R U . . .
H90B H 0.634784 0.814622 0.569793 0.398 Uiso 1 1 calc R U . . .
H90C H 0.721386 0.820302 0.586052 0.398 Uiso 1 1 calc R U . . .
C91 C 0.6418(12) 0.7327(5) 0.5348(10) 0.240(7) Uani 1 1 d D U . . .
H91A H 0.643387 0.739737 0.493715 0.361 Uiso 1 1 calc R U . . .
H91B H 0.658622 0.705004 0.545405 0.361 Uiso 1 1 calc R U . . .
H91C H 0.591014 0.735278 0.533049 0.361 Uiso 1 1 calc R U . . .
C92 C 0.7566(10) 0.7355(7) 0.6950(11) 0.254(5) Uani 1 1 d D U . . .
H92 H 0.756830 0.716316 0.661468 0.304 Uiso 1 1 calc R U . . .
C93 C 0.8389(9) 0.7420(7) 0.7161(11) 0.263(6) Uani 1 1 d D U . . .
H93A H 0.864960 0.721548 0.747316 0.395 Uiso 1 1 calc R U . . .
H93B H 0.853595 0.739903 0.679579 0.395 Uiso 1 1 calc R U . . .
H93C H 0.851622 0.768675 0.735004 0.395 Uiso 1 1 calc R U . . .
C94 C 0.7436(13) 0.7024(6) 0.7334(11) 0.273(7) Uani 1 1 d D U . . .
H94A H 0.791047 0.690815 0.760486 0.410 Uiso 1 1 calc R U . . .
H94B H 0.717969 0.712933 0.759777 0.410 Uiso 1 1 calc R U . . .
H94C H 0.713149 0.681585 0.705322 0.410 Uiso 1 1 calc R U . . .
N25 N 0.8506(4) 0.6578(3) 0.3814(4) 0.098(2) Uani 1 1 d D U . . .
C61 C 0.8488(5) 0.6830(3) 0.3486(5) 0.098(2) Uani 1 1 d D U . . .
C62 C 0.8453(6) 0.7130(3) 0.3018(6) 0.119(3) Uani 1 1 d D U . . .
H62A H 0.838368 0.699883 0.261611 0.179 Uiso 1 1 calc R U . . .
H62B H 0.891381 0.728450 0.316032 0.179 Uiso 1 1 calc R U . . .
H62C H 0.803693 0.731131 0.296061 0.179 Uiso 1 1 calc R U . . .
N26 N 0.9637(8) 0.5389(3) 0.6322(6) 0.144(3) Uani 1 1 d D U . . .
N30 N 0.8786(12) 0.4793(5) 0.4724(7) 0.213(7) Uani 1 1 d D U . . .
C63 C 0.9768(10) 0.5596(5) 0.6007(8) 0.158(4) Uani 1 1 d D U . . .
C64 C 0.9950(11) 0.5796(6) 0.5525(9) 0.189(5) Uani 1 1 d D U . . .
H64A H 1.018255 0.560452 0.533022 0.284 Uiso 1 1 calc R U . . .
H64B H 1.029357 0.601653 0.571416 0.284 Uiso 1 1 calc R U . . .
H64C H 0.949896 0.590257 0.520204 0.284 Uiso 1 1 calc R U . . .
C71 C 0.8337(14) 0.5012(8) 0.4779(10) 0.225(7) Uani 1 1 d D U . . .
C72 C 0.7769(13) 0.5247(7) 0.4926(10) 0.236(7) Uani 1 1 d D U . . .
H72A H 0.732537 0.527709 0.454268 0.353 Uiso 1 1 calc R U . . .
H72B H 0.796776 0.551292 0.508442 0.353 Uiso 1 1 calc R U . . .
H72C H 0.764250 0.510613 0.524851 0.353 Uiso 1 1 calc R U . . .
N27 N 0.1658(8) 0.5820(4) 0.2378(7) 0.151(4) Uani 1 1 d D U . . .
C65 C 0.1198(9) 0.5936(5) 0.1934(7) 0.147(4) Uani 1 1 d D U . . .
C66 C 0.0601(10) 0.6117(5) 0.1404(7) 0.169(5) Uani 1 1 d D U . . .
H66A H 0.070232 0.608518 0.101797 0.253 Uiso 1 1 calc R U . . .
H66B H 0.056544 0.640309 0.148779 0.253 Uiso 1 1 calc R U . . .
H66C H 0.013314 0.598440 0.135164 0.253 Uiso 1 1 calc R U . . .
N28 N 0.3623(9) 0.6552(4) 0.3248(7) 0.163(4) Uani 1 1 d D U . . .
C67 C 0.3678(10) 0.6234(4) 0.3459(7) 0.155(4) Uani 1 1 d D U . . .
C68 C 0.3672(11) 0.5824(4) 0.3641(7) 0.166(5) Uani 1 1 d D U . . .
H68A H 0.404988 0.567445 0.354581 0.249 Uiso 1 1 calc R U . . .
H68B H 0.318499 0.570724 0.340672 0.249 Uiso 1 1 calc R U . . .
H68C H 0.377618 0.580985 0.409456 0.249 Uiso 1 1 calc R U . . .
N29 N 0.7875(6) 0.4807(3) 0.1244(7) 0.155(4) Uani 1 1 d D U . . .
N36 N 0.8430(5) 0.3456(3) 0.1757(4) 0.107(2) Uani 1 1 d D U . . .
C69 C 0.7439(7) 0.5046(4) 0.1082(9) 0.153(4) Uani 1 1 d D U . . .
C70 C 0.6876(8) 0.5351(4) 0.0906(9) 0.169(5) Uani 1 1 d D U . . .
H70A H 0.680829 0.545125 0.128406 0.253 Uiso 1 1 calc R U . . .
H70B H 0.641002 0.523760 0.061460 0.253 Uiso 1 1 calc R U . . .
H70C H 0.702575 0.557321 0.069823 0.253 Uiso 1 1 calc R U . . .
C83 C 0.8183(7) 0.3579(4) 0.1255(5) 0.119(3) Uani 1 1 d D U . . .
C84 C 0.7855(8) 0.3754(5) 0.0646(6) 0.148(4) Uani 1 1 d D U . . .
H84A H 0.824331 0.385076 0.050623 0.222 Uiso 1 1 calc R U . . .
H84B H 0.754085 0.397924 0.066362 0.222 Uiso 1 1 calc R U . . .
H84C H 0.755451 0.355273 0.034680 0.222 Uiso 1 1 calc R U . . .
N31 N 0.7540(6) 0.5195(4) 0.6733(5) 0.143(4) Uani 1 1 d D U . . .
C73 C 0.7033(8) 0.5228(5) 0.6291(7) 0.168(5) Uani 1 1 d D U . . .
C74 C 0.6282(8) 0.5228(5) 0.5801(8) 0.189(6) Uani 1 1 d D U . . .
H74A H 0.623449 0.545026 0.550746 0.284 Uiso 1 1 calc R U . . .
H74B H 0.591967 0.526075 0.600025 0.284 Uiso 1 1 calc R U . . .
H74C H 0.619416 0.497360 0.557041 0.284 Uiso 1 1 calc R U . . .
N32 N 0.6146(8) 0.4380(4) 0.2263(6) 0.147(4) Uani 1 1 d D U . . .
N33 N 0.3927(7) 0.4774(5) 0.2627(10) 0.222(6) Uani 1 1 d D U . . .
C75 C 0.6277(9) 0.4275(4) 0.1839(8) 0.144(4) Uani 1 1 d D U . . .
C76 C 0.6493(9) 0.4132(5) 0.1353(8) 0.159(4) Uani 1 1 d D U . . .
H76A H 0.618314 0.425563 0.095204 0.239 Uiso 1 1 calc R U . . .
H76B H 0.643362 0.384019 0.132141 0.239 Uiso 1 1 calc R U . . .
H76C H 0.701140 0.420135 0.144861 0.239 Uiso 1 1 calc R U . . .
C77 C 0.4557(8) 0.4835(6) 0.2906(13) 0.222(6) Uani 1 1 d D U . . .
C78 C 0.5343(8) 0.4932(6) 0.3223(12) 0.222(7) Uani 1 1 d D U . . .
H78A H 0.563406 0.476462 0.304790 0.333 Uiso 1 1 calc R U . . .
H78B H 0.549701 0.487900 0.367581 0.333 Uiso 1 1 calc R U . . .
H78C H 0.542390 0.521517 0.315575 0.333 Uiso 1 1 calc R U . . .
N34 N 0.2532(6) 0.4515(3) 0.0576(6) 0.145(4) Uani 1 1 d D U . . .
C79 C 0.1969(7) 0.4507(4) 0.0160(6) 0.117(3) Uani 1 1 d D U . . .
C80 C 0.1250(6) 0.4494(4) -0.0329(5) 0.120(3) Uani 1 1 d D U . . .
H80A H 0.126648 0.433093 -0.068072 0.180 Uiso 1 1 calc R U . . .
H80B H 0.109046 0.476643 -0.047753 0.180 Uiso 1 1 calc R U . . .
H80C H 0.090046 0.437440 -0.016309 0.180 Uiso 1 1 calc R U . . .
N35 N 0.5152(8) 0.2904(3) 0.3511(6) 0.162(4) Uani 1 1 d D U . . .
C81 C 0.5062(11) 0.2600(4) 0.3246(7) 0.168(4) Uani 1 1 d D U . . .
C82 C 0.4876(11) 0.2217(4) 0.2897(8) 0.188(6) Uani 1 1 d D U . . .
H82A H 0.478347 0.226511 0.245045 0.282 Uiso 1 1 calc R U . . .
H82B H 0.443281 0.210308 0.293648 0.282 Uiso 1 1 calc R U . . .
H82C H 0.528901 0.202941 0.307242 0.282 Uiso 1 1 calc R U . . .
N38 N 0.6855(5) 0.6223(4) 0.6404(5) 0.134(3) Uani 1 1 d D U . . .
C87 C 0.6239(6) 0.6254(5) 0.6114(6) 0.126(3) Uani 1 1 d D U . . .
C88 C 0.5450(6) 0.6285(5) 0.5776(6) 0.136(4) Uani 1 1 d D U . . .
H88A H 0.534448 0.631439 0.532344 0.203 Uiso 1 1 calc R U . . .
H88B H 0.526162 0.651865 0.592755 0.203 Uiso 1 1 calc R U . . .
H88C H 0.520958 0.604153 0.584671 0.203 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'
S S 0.3331 0.5567 '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
-1 0 0 0.0790
1 0 0 0.1041
0 1 0 0.0703
0 -1 0 0.1049
0 0 1 0.1207
0 0 -1 0.1074
1 0 1 0.0848
-1 0 -1 0.0772
1 1 0 0.0781
-1 -1 0 0.0740
-1 0 1 0.1139
1 0 -1 0.0930
-2 2 1 0.0985
2 -2 -1 0.1185
-1 -2 1 0.1120
1 2 -1 0.0791
0 -1 2 0.1116
-1 2 2 0.1144
1 -2 -2 0.1295
0 1 -1 0.0994
0 -1 1 0.1172
0 1 1 0.1105
0 -1 -1 0.1158
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 N5 93.8(2) . . ?
N1 Pd1 N9 88.9(2) . . ?
N1 Pd1 N13 177.5(2) . . ?
N9 Pd1 N5 176.9(2) . . ?
N9 Pd1 N13 90.0(2) . . ?
N13 Pd1 N5 87.2(2) . . ?
N4 Pd2 N16 177.9(2) . 3_666 ?
N4 Pd2 N17 89.8(2) . . ?
N4 Pd2 N24 88.1(2) . 3_666 ?
N16 Pd2 N17 91.5(2) 3_666 . ?
N16 Pd2 N24 90.6(2) 3_666 3_666 ?
N17 Pd2 N24 177.4(2) . 3_666 ?
N8 Pd3 N12 177.29(18) 3_666 . ?
N8 Pd3 N21 90.6(2) 3_666 . ?
N20 Pd3 N8 89.3(2) . 3_666 ?
N20 Pd3 N12 88.6(2) . . ?
N20 Pd3 N21 179.14(19) . . ?
N21 Pd3 N12 91.4(2) . . ?
C4 S1 C7 90.3(4) . . ?
C17 S2 C14 89.4(3) . . ?
C24 S3 C27 90.9(3) . . ?
C37 S4 C34 90.1(3) . . ?
C44 S5 C47 91.9(4) . . ?
C57 S6 C54 89.7(3) . . ?
C1 N1 Pd1 128.5(4) . . ?
C1 N1 C2 105.9(5) . . ?
C2 N1 Pd1 125.1(4) . . ?
C1 N2 C3 107.9(5) . . ?
C1 N2 C4 129.2(6) . . ?
C3 N2 C4 122.7(6) . . ?
C8 N3 C7 128.1(6) . . ?
C8 N3 C9 108.3(6) . . ?
C9 N3 C7 123.5(6) . . ?
C8 N4 Pd2 129.3(4) . . ?
C8 N4 C10 106.7(5) . . ?
C10 N4 Pd2 124.0(4) . . ?
C11 N5 Pd1 126.9(4) . . ?
C11 N5 C12 107.6(5) . . ?
C12 N5 Pd1 124.2(4) . . ?
C11 N6 C13 106.5(5) . . ?
C11 N6 C14 127.7(5) . . ?
C13 N6 C14 125.4(5) . . ?
C18 N7 C17 127.6(5) . . ?
C18 N7 C19 107.7(5) . . ?
C19 N7 C17 124.7(5) . . ?
C18 N8 Pd3 127.6(4) . 3_666 ?
C18 N8 C20 107.1(5) . . ?
C20 N8 Pd3 125.2(4) . 3_666 ?
C21 N9 Pd1 126.7(4) . . ?
C21 N9 C22 107.4(5) . . ?
C22 N9 Pd1 125.7(4) . . ?
C21 N10 C23 108.0(5) . . ?
C21 N10 C24 125.6(5) . . ?
C23 N10 C24 126.4(5) . . ?
C28 N11 C27 128.0(5) . . ?
C28 N11 C29 106.6(5) . . ?
C29 N11 C27 125.3(5) . . ?
C28 N12 Pd3 127.4(4) . . ?
C28 N12 C30 106.1(5) . . ?
C30 N12 Pd3 125.8(4) . . ?
C31 N13 Pd1 127.2(4) . . ?
C31 N13 C32 106.8(5) . . ?
C32 N13 Pd1 126.0(4) . . ?
C31 N14 C33 107.8(5) . . ?
C31 N14 C34 127.1(5) . . ?
C33 N14 C34 125.0(6) . . ?
C38 N15 C37 127.2(5) . . ?
C38 N15 C39 108.5(5) . . ?
C39 N15 C37 124.2(5) . . ?
C38 N16 Pd2 126.7(4) . 3_666 ?
C38 N16 C40 107.0(5) . . ?
C40 N16 Pd2 126.1(4) . 3_666 ?
C41 N17 Pd2 127.7(4) . . ?
C41 N17 C42 106.6(6) . . ?
C42 N17 Pd2 124.5(4) . . ?
C41 N18 C43 107.4(6) . . ?
C41 N18 C44 125.5(6) . . ?
C43 N18 C44 126.7(6) . . ?
C48 N19 C47 128.7(5) . . ?
C48 N19 C49 107.3(5) . . ?
C49 N19 C47 123.9(6) . . ?
C48 N20 Pd3 128.8(4) . . ?
C48 N20 C50 106.0(5) . . ?
C50 N20 Pd3 125.1(4) . . ?
C51 N21 Pd3 125.9(4) . . ?
C51 N21 C52 106.9(5) . . ?
C52 N21 Pd3 127.1(4) . . ?
C51 N22 C53 107.3(5) . . ?
C51 N22 C54 127.0(5) . . ?
C53 N22 C54 125.5(5) . . ?
C58 N23 C57 125.0(5) . . ?
C58 N23 C59 108.6(5) . . ?
C59 N23 C57 126.5(5) . . ?
C58 N24 Pd2 123.6(4) . 3_666 ?
C58 N24 C60 107.3(5) . . ?
C60 N24 Pd2 128.9(4) . 3_666 ?
N1 C1 N2 111.0(5) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N1 C2 H2 125.2 . . ?
C3 C2 N1 109.6(6) . . ?
C3 C2 H2 125.2 . . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.6(6) . . ?
C2 C3 H3 127.2 . . ?
N2 C4 S1 120.3(6) . . ?
C5 C4 S1 113.1(6) . . ?
C5 C4 N2 126.6(7) . . ?
C4 C5 H5 124.2 . . ?
C4 C5 C6 111.6(7) . . ?
C6 C5 H5 124.2 . . ?
C5 C6 H6 124.1 . . ?
C7 C6 C5 111.8(7) . . ?
C7 C6 H6 124.1 . . ?
N3 C7 S1 119.3(6) . . ?
C6 C7 S1 113.2(6) . . ?
C6 C7 N3 127.4(7) . . ?
N3 C8 H8 125.0 . . ?
N4 C8 N3 110.1(6) . . ?
N4 C8 H8 125.0 . . ?
N3 C9 H9 126.9 . . ?
C10 C9 N3 106.2(6) . . ?
C10 C9 H9 126.9 . . ?
N4 C10 H10 125.6 . . ?
C9 C10 N4 108.8(6) . . ?
C9 C10 H10 125.6 . . ?
N5 C11 N6 110.3(5) . . ?
N5 C11 H11 124.9 . . ?
N6 C11 H11 124.9 . . ?
N5 C12 H12 125.5 . . ?
C13 C12 N5 109.0(5) . . ?
C13 C12 H12 125.5 . . ?
N6 C13 H13 126.8 . . ?
C12 C13 N6 106.4(5) . . ?
C12 C13 H13 126.8 . . ?
N6 C14 S2 120.5(5) . . ?
C15 C14 S2 113.1(4) . . ?
C15 C14 N6 126.4(6) . . ?
C14 C15 H15 123.9 . . ?
C14 C15 C16 112.1(6) . . ?
C16 C15 H15 123.9 . . ?
C15 C16 H16 124.1 . . ?
C17 C16 C15 111.8(5) . . ?
C17 C16 H16 124.1 . . ?
N7 C17 S2 120.3(4) . . ?
C16 C17 S2 113.5(4) . . ?
C16 C17 N7 126.2(5) . . ?
N7 C18 H18 125.0 . . ?
N8 C18 N7 110.1(5) . . ?
N8 C18 H18 125.0 . . ?
N7 C19 H19 126.5 . . ?
N7 C19 C20 106.9(5) . . ?
C20 C19 H19 126.5 . . ?
N8 C20 H20 125.9 . . ?
C19 C20 N8 108.2(5) . . ?
C19 C20 H20 125.9 . . ?
N9 C21 N10 110.2(5) . . ?
N9 C21 H21 124.9 . . ?
N10 C21 H21 124.9 . . ?
N9 C22 H22 125.9 . . ?
C23 C22 N9 108.2(5) . . ?
C23 C22 H22 125.9 . . ?
N10 C23 C22 106.2(5) . . ?
N10 C23 H23 126.9 . . ?
C22 C23 H23 126.9 . . ?
N10 C24 S3 121.5(5) . . ?
C25 C24 S3 113.1(5) . . ?
C25 C24 N10 125.4(6) . . ?
C24 C25 H25 124.6 . . ?
C24 C25 C26 110.9(6) . . ?
C26 C25 H25 124.6 . . ?
C25 C26 H26 124.0 . . ?
C27 C26 C25 112.1(7) . . ?
C27 C26 H26 124.0 . . ?
N11 C27 S3 121.1(5) . . ?
C26 C27 S3 113.0(5) . . ?
C26 C27 N11 125.8(6) . . ?
N11 C28 H28 124.4 . . ?
N12 C28 N11 111.3(5) . . ?
N12 C28 H28 124.4 . . ?
N11 C29 H29 126.5 . . ?
C30 C29 N11 107.0(5) . . ?
C30 C29 H29 126.5 . . ?
N12 C30 H30 125.6 . . ?
C29 C30 N12 108.7(5) . . ?
C29 C30 H30 125.6 . . ?
N13 C31 N14 109.9(5) . . ?
N13 C31 H31 125.0 . . ?
N14 C31 H31 125.0 . . ?
N13 C32 H32 124.9 . . ?
C33 C32 N13 110.3(6) . . ?
C33 C32 H32 124.9 . . ?
N14 C33 H33 127.4 . . ?
C32 C33 N14 105.2(6) . . ?
C32 C33 H33 127.4 . . ?
N14 C34 S4 120.0(5) . . ?
C35 C34 S4 112.9(5) . . ?
C35 C34 N14 126.9(6) . . ?
C34 C35 H35 124.1 . . ?
C34 C35 C36 111.7(7) . . ?
C36 C35 H35 124.1 . . ?
C35 C36 H36 123.6 . . ?
C37 C36 C35 112.9(7) . . ?
C37 C36 H36 123.6 . . ?
N15 C37 S4 120.6(5) . . ?
C36 C37 S4 112.3(5) . . ?
C36 C37 N15 127.1(6) . . ?
N15 C38 H38 125.0 . . ?
N16 C38 N15 109.9(5) . . ?
N16 C38 H38 125.0 . . ?
N15 C39 H39 127.2 . . ?
C40 C39 N15 105.5(6) . . ?
C40 C39 H39 127.2 . . ?
N16 C40 H40 125.5 . . ?
C39 C40 N16 109.0(5) . . ?
C39 C40 H40 125.5 . . ?
N17 C41 N18 110.5(6) . . ?
N17 C41 H41 124.8 . . ?
N18 C41 H41 124.8 . . ?
N17 C42 H42 125.2 . . ?
C43 C42 N17 109.7(6) . . ?
C43 C42 H42 125.2 . . ?
N18 C43 H43 127.1 . . ?
C42 C43 N18 105.8(6) . . ?
C42 C43 H43 127.1 . . ?
N18 C44 S5 121.6(6) . . ?
C45 C44 S5 112.3(6) . . ?
C45 C44 N18 126.0(7) . . ?
C44 C45 H45 124.5 . . ?
C44 C45 C46 111.1(7) . . ?
C46 C45 H45 124.5 . . ?
C45 C46 H46 123.9 . . ?
C47 C46 C45 112.2(7) . . ?
C47 C46 H46 123.9 . . ?
N19 C47 S5 121.5(6) . . ?
C46 C47 S5 112.5(6) . . ?
C46 C47 N19 126.0(7) . . ?
N19 C48 H48 124.3 . . ?
N20 C48 N19 111.4(5) . . ?
N20 C48 H48 124.3 . . ?
N19 C49 H49 126.8 . . ?
C50 C49 N19 106.4(6) . . ?
C50 C49 H49 126.8 . . ?
N20 C50 H50 125.6 . . ?
C49 C50 N20 108.8(5) . . ?
C49 C50 H50 125.6 . . ?
N21 C51 N22 110.1(5) . . ?
N21 C51 H51 124.9 . . ?
N22 C51 H51 124.9 . . ?
N21 C52 H52 124.9 . . ?
N21 C52 C53 110.2(5) . . ?
C53 C52 H52 124.9 . . ?
N22 C53 H53 127.3 . . ?
C52 C53 N22 105.4(6) . . ?
C52 C53 H53 127.3 . . ?
N22 C54 S6 119.1(5) . . ?
C55 C54 S6 113.3(5) . . ?
C55 C54 N22 127.6(6) . . ?
C54 C55 H55 123.6 . . ?
C54 C55 C56 112.7(6) . . ?
C56 C55 H55 123.6 . . ?
C55 C56 H56 124.6 . . ?
C57 C56 C55 110.7(6) . . ?
C57 C56 H56 124.6 . . ?
N23 C57 S6 119.3(5) . . ?
C56 C57 S6 113.5(5) . . ?
C56 C57 N23 127.2(6) . . ?
N23 C58 H58 125.5 . . ?
N24 C58 N23 109.1(5) . . ?
N24 C58 H58 125.5 . . ?
N23 C59 H59 127.2 . . ?
C60 C59 N23 105.7(6) . . ?
C60 C59 H59 127.2 . . ?
N24 C60 H60 125.3 . . ?
C59 C60 N24 109.4(5) . . ?
C59 C60 H60 125.3 . . ?
F1 B1 F4 106.0(5) . . ?
F2 B1 F1 112.8(6) . . ?
F2 B1 F3 112.0(6) . . ?
F2 B1 F4 107.1(5) . . ?
F3 B1 F1 111.1(6) . . ?
F3 B1 F4 107.3(6) . . ?
F5 B2 F7 109.0(9) . . ?
F6 B2 F5 110.4(8) . . ?
F6 B2 F7 106.8(8) . . ?
F6 B2 F8 110.0(9) . . ?
F8 B2 F5 109.7(8) . . ?
F8 B2 F7 110.9(8) . . ?
F10 B3 F9 108.3(10) . . ?
F11 B3 F9 105.0(10) . . ?
F11 B3 F10 108.7(10) . . ?
F12 B3 F9 111.9(9) . . ?
F12 B3 F10 109.9(10) . . ?
F12 B3 F11 112.9(10) . . ?
F13 B4 F14 109.1(10) . . ?
F13 B4 F15 115.7(9) . . ?
F13 B4 F16 112.9(9) . . ?
F14 B4 F15 98.5(10) . . ?
F16 B4 F14 108.7(10) . . ?
F16 B4 F15 110.8(11) . . ?
N37 C85 C86 173(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F17 B5 F18 116.4(13) . . ?
F17 B5 F19 109.7(12) . . ?
F17 B5 F20 106.5(11) . . ?
F18 B5 F19 109.2(10) . . ?
F18 B5 F20 106.5(13) . . ?
F19 B5 F20 108.2(12) . . ?
F21 B6 F22 112.2(7) . . ?
F21 B6 F23 106.5(7) . . ?
F22 B6 F23 108.2(7) . . ?
F24 B6 F21 111.1(7) . . ?
F24 B6 F22 112.5(7) . . ?
F24 B6 F23 106.0(8) . . ?
C92 O1 C89 124.3(19) . . ?
O1 C89 H89 103.0 . . ?
O1 C89 C90 107.0(18) . . ?
O1 C89 C91 127(2) . . ?
C90 C89 H89 103.1 . . ?
C91 C89 H89 103.0 . . ?
C91 C89 C90 110.9(15) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O1 C92 H92 91.5 . . ?
O1 C92 C93 123.0(14) . . ?
O1 C92 C94 128.5(15) . . ?
C93 C92 H92 91.5 . . ?
C94 C92 H92 91.5 . . ?
C94 C92 C93 108.3(16) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N25 C61 C62 175.1(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N26 C63 C64 168.4(19) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N30 C71 C72 171(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N27 C65 C66 174.3(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N28 C67 C68 172.3(19) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N29 C69 C70 177(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N36 C83 C84 176.1(15) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N31 C73 C74 167(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N32 C75 C76 175(2) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N33 C77 C78 176(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N34 C79 C80 176.4(16) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N35 C81 C82 175(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N38 C87 C88 176.8(16) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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 1.987(5) . ?
Pd1 N5 2.016(5) . ?
Pd1 N9 2.000(5) . ?
Pd1 N13 2.003(5) . ?
Pd2 N4 2.003(5) . ?
Pd2 N16 2.005(5) 3_666 ?
Pd2 N17 2.014(5) . ?
Pd2 N24 2.019(5) 3_666 ?
Pd3 N8 2.013(4) 3_666 ?
Pd3 N12 2.017(5) . ?
Pd3 N20 1.994(5) . ?
Pd3 N21 2.017(5) . ?
S1 C4 1.707(8) . ?
S1 C7 1.719(7) . ?
S2 C14 1.724(6) . ?
S2 C17 1.722(6) . ?
S3 C24 1.696(6) . ?
S3 C27 1.713(7) . ?
S4 C34 1.721(7) . ?
S4 C37 1.715(7) . ?
S5 C44 1.675(8) . ?
S5 C47 1.688(7) . ?
S6 C54 1.715(6) . ?
S6 C57 1.714(7) . ?
N1 C1 1.307(8) . ?
N1 C2 1.365(8) . ?
N2 C1 1.334(9) . ?
N2 C3 1.358(8) . ?
N2 C4 1.413(9) . ?
N3 C7 1.426(9) . ?
N3 C8 1.327(8) . ?
N3 C9 1.360(9) . ?
N4 C8 1.315(8) . ?
N4 C10 1.367(8) . ?
N5 C11 1.303(7) . ?
N5 C12 1.378(7) . ?
N6 C11 1.351(7) . ?
N6 C13 1.402(7) . ?
N6 C14 1.403(7) . ?
N7 C17 1.413(7) . ?
N7 C18 1.343(7) . ?
N7 C19 1.356(7) . ?
N8 C18 1.317(7) . ?
N8 C20 1.367(7) . ?
N9 C21 1.306(7) . ?
N9 C22 1.373(7) . ?
N10 C21 1.343(7) . ?
N10 C23 1.365(8) . ?
N10 C24 1.410(8) . ?
N11 C27 1.400(7) . ?
N11 C28 1.330(7) . ?
N11 C29 1.369(7) . ?
N12 C28 1.295(7) . ?
N12 C30 1.378(7) . ?
N13 C31 1.327(7) . ?
N13 C32 1.349(8) . ?
N14 C31 1.328(8) . ?
N14 C33 1.390(8) . ?
N14 C34 1.418(8) . ?
N15 C37 1.415(8) . ?
N15 C38 1.328(8) . ?
N15 C39 1.372(8) . ?
N16 C38 1.319(7) . ?
N16 C40 1.365(8) . ?
N17 C41 1.294(8) . ?
N17 C42 1.361(8) . ?
N18 C41 1.325(8) . ?
N18 C43 1.375(9) . ?
N18 C44 1.427(9) . ?
N19 C47 1.417(9) . ?
N19 C48 1.332(8) . ?
N19 C49 1.361(8) . ?
N20 C48 1.306(8) . ?
N20 C50 1.374(8) . ?
N21 C51 1.312(7) . ?
N21 C52 1.335(8) . ?
N22 C51 1.334(8) . ?
N22 C53 1.373(8) . ?
N22 C54 1.423(7) . ?
N23 C57 1.427(7) . ?
N23 C58 1.340(8) . ?
N23 C59 1.363(8) . ?
N24 C58 1.320(7) . ?
N24 C60 1.354(8) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.355(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.337(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.445(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.321(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.346(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.332(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.343(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.420(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.340(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.358(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.363(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.421(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.325(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.341(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.338(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.416(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.340(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.357(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.318(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.407(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.354(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.353(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.341(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.346(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.414(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.348(8) . ?
C60 H60 0.9500 . ?
F1 B1 1.364(7) . ?
F2 B1 1.347(7) . ?
F3 B1 1.359(9) . ?
F4 B1 1.416(8) . ?
F5 B2 1.379(11) . ?
F6 B2 1.369(11) . ?
F7 B2 1.406(12) . ?
F8 B2 1.374(10) . ?
F9 B3 1.377(13) . ?
F10 B3 1.366(14) . ?
F11 B3 1.360(13) . ?
F12 B3 1.330(11) . ?
F13 B4 1.344(10) . ?
F14 B4 1.368(13) . ?
F15 B4 1.368(13) . ?
F16 B4 1.366(12) . ?
F17 B5 1.287(14) . ?
F18 B5 1.354(14) . ?
F19 B5 1.370(14) . ?
F20 B5 1.419(15) . ?
N37 C85 1.157(15) . ?
C85 C86 1.453(16) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
F21 B6 1.356(9) . ?
F22 B6 1.371(8) . ?
F23 B6 1.382(10) . ?
F24 B6 1.335(9) . ?
O1 C89 1.429(17) . ?
O1 C92 1.408(15) . ?
C89 H89 1.0000 . ?
C89 C90 1.534(16) . ?
C89 C91 1.500(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.510(17) . ?
C92 C94 1.492(17) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N25 C61 1.119(10) . ?
C61 C62 1.447(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N26 C63 1.096(12) . ?
N30 C71 1.181(16) . ?
C63 C64 1.440(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.495(16) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N27 C65 1.142(14) . ?
C65 C66 1.460(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N28 C67 1.151(13) . ?
C67 C68 1.430(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N29 C69 1.123(11) . ?
N36 C83 1.142(11) . ?
C69 C70 1.440(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C83 C84 1.422(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N31 C73 1.123(11) . ?
C73 C74 1.474(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N32 C75 1.145(14) . ?
N33 C77 1.173(13) . ?
C75 C76 1.409(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.466(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N34 C79 1.153(11) . ?
C79 C80 1.431(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N35 C81 1.160(13) . ?
C81 C82 1.478(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N38 C87 1.140(11) . ?
C87 C88 1.444(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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 -173.0(5) . . . . ?
Pd1 N1 C2 C3 173.1(6) . . . . ?
Pd1 N5 C11 N6 170.6(4) . . . . ?
Pd1 N5 C12 C13 -169.5(5) . . . . ?
Pd1 N9 C21 N10 -173.6(4) . . . . ?
Pd1 N9 C22 C23 173.9(5) . . . . ?
Pd1 N13 C31 N14 179.0(4) . . . . ?
Pd1 N13 C32 C33 -178.5(5) . . . . ?
Pd2 N4 C8 N3 -179.7(4) . . . . ?
Pd2 N4 C10 C9 179.9(5) . . . . ?
Pd2 N16 C38 N15 -175.2(4) 3_666 . . . ?
Pd2 N16 C40 C39 175.5(4) 3_666 . . . ?
Pd2 N17 C41 N18 -170.5(5) . . . . ?
Pd2 N17 C42 C43 171.6(6) . . . . ?
Pd2 N24 C58 N23 -175.1(4) 3_666 . . . ?
Pd2 N24 C60 C59 175.1(5) 3_666 . . . ?
Pd3 N8 C18 N7 -177.3(4) 3_666 . . . ?
Pd3 N8 C20 C19 177.2(5) 3_666 . . . ?
Pd3 N12 C28 N11 -176.9(4) . . . . ?
Pd3 N12 C30 C29 175.8(5) . . . . ?
Pd3 N20 C48 N19 -180.0(4) . . . . ?
Pd3 N20 C50 C49 178.9(5) . . . . ?
Pd3 N21 C51 N22 178.1(4) . . . . ?
Pd3 N21 C52 C53 -179.1(5) . . . . ?
S1 C4 C5 C6 -0.2(10) . . . . ?
S2 C14 C15 C16 0.9(8) . . . . ?
S3 C24 C25 C26 2.6(10) . . . . ?
S4 C34 C35 C36 0.8(11) . . . . ?
S5 C44 C45 C46 -0.8(10) . . . . ?
S6 C54 C55 C56 2.1(8) . . . . ?
N1 C2 C3 N2 -0.2(10) . . . . ?
N2 C4 C5 C6 -179.7(7) . . . . ?
N3 C9 C10 N4 -0.2(9) . . . . ?
N5 C12 C13 N6 -0.5(9) . . . . ?
N6 C14 C15 C16 180.0(6) . . . . ?
N7 C19 C20 N8 1.1(8) . . . . ?
N9 C22 C23 N10 0.7(8) . . . . ?
N10 C24 C25 C26 -178.6(7) . . . . ?
N11 C29 C30 N12 -1.8(8) . . . . ?
N13 C32 C33 N14 -0.2(9) . . . . ?
N14 C34 C35 C36 175.4(8) . . . . ?
N15 C39 C40 N16 -0.6(7) . . . . ?
N17 C42 C43 N18 -2.5(10) . . . . ?
N18 C44 C45 C46 -177.9(8) . . . . ?
N19 C49 C50 N20 0.2(8) . . . . ?
N21 C52 C53 N22 2.2(9) . . . . ?
N22 C54 C55 C56 -178.8(7) . . . . ?
N23 C59 C60 N24 -0.4(8) . . . . ?
C1 N1 C2 C3 0.7(9) . . . . ?
C1 N2 C3 C2 -0.4(9) . . . . ?
C1 N2 C4 S1 44.5(11) . . . . ?
C1 N2 C4 C5 -136.1(9) . . . . ?
C2 N1 C1 N2 -1.0(8) . . . . ?
C3 N2 C1 N1 0.9(9) . . . . ?
C3 N2 C4 S1 -140.2(7) . . . . ?
C3 N2 C4 C5 39.2(13) . . . . ?
C4 S1 C7 N3 -178.9(6) . . . . ?
C4 S1 C7 C6 -1.4(7) . . . . ?
C4 N2 C1 N1 176.6(7) . . . . ?
C4 N2 C3 C2 -176.5(7) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C5 C6 C7 S1 1.5(10) . . . . ?
C5 C6 C7 N3 178.8(7) . . . . ?
C7 S1 C4 N2 -179.6(6) . . . . ?
C7 S1 C4 C5 0.9(7) . . . . ?
C7 N3 C8 N4 -176.1(7) . . . . ?
C7 N3 C9 C10 176.4(7) . . . . ?
C8 N3 C7 S1 -58.0(10) . . . . ?
C8 N3 C7 C6 124.9(9) . . . . ?
C8 N3 C9 C10 0.4(9) . . . . ?
C8 N4 C10 C9 0.0(8) . . . . ?
C9 N3 C7 S1 126.9(7) . . . . ?
C9 N3 C7 C6 -50.2(12) . . . . ?
C9 N3 C8 N4 -0.4(8) . . . . ?
C10 N4 C8 N3 0.2(8) . . . . ?
C11 N5 C12 C13 -1.5(9) . . . . ?
C11 N6 C13 C12 2.3(8) . . . . ?
C11 N6 C14 S2 -34.9(10) . . . . ?
C11 N6 C14 C15 146.1(7) . . . . ?
C12 N5 C11 N6 3.1(8) . . . . ?
C13 N6 C11 N5 -3.3(8) . . . . ?
C13 N6 C14 S2 153.3(6) . . . . ?
C13 N6 C14 C15 -25.8(11) . . . . ?
C14 S2 C17 N7 -179.9(6) . . . . ?
C14 S2 C17 C16 2.2(6) . . . . ?
C14 N6 C11 N5 -176.4(6) . . . . ?
C14 N6 C13 C12 175.6(7) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 S2 -2.1(8) . . . . ?
C15 C16 C17 N7 -179.9(6) . . . . ?
C17 S2 C14 N6 179.1(6) . . . . ?
C17 S2 C14 C15 -1.7(6) . . . . ?
C17 N7 C18 N8 176.1(6) . . . . ?
C17 N7 C19 C20 -177.1(6) . . . . ?
C18 N7 C17 S2 28.7(9) . . . . ?
C18 N7 C17 C16 -153.7(7) . . . . ?
C18 N7 C19 C20 -0.3(8) . . . . ?
C18 N8 C20 C19 -1.5(8) . . . . ?
C19 N7 C17 S2 -155.1(6) . . . . ?
C19 N7 C17 C16 22.5(11) . . . . ?
C19 N7 C18 N8 -0.7(7) . . . . ?
C20 N8 C18 N7 1.4(7) . . . . ?
C21 N9 C22 C23 -1.5(8) . . . . ?
C21 N10 C23 C22 0.4(8) . . . . ?
C21 N10 C24 S3 60.2(9) . . . . ?
C21 N10 C24 C25 -118.4(9) . . . . ?
C22 N9 C21 N10 1.7(8) . . . . ?
C23 N10 C21 N9 -1.3(8) . . . . ?
C23 N10 C24 S3 -121.1(7) . . . . ?
C23 N10 C24 C25 60.2(11) . . . . ?
C24 S3 C27 N11 179.2(6) . . . . ?
C24 S3 C27 C26 2.6(6) . . . . ?
C24 N10 C21 N9 177.5(6) . . . . ?
C24 N10 C23 C22 -178.5(7) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C25 C26 C27 S3 -1.6(9) . . . . ?
C25 C26 C27 N11 -177.9(7) . . . . ?
C27 S3 C24 N10 178.2(6) . . . . ?
C27 S3 C24 C25 -3.0(7) . . . . ?
C27 N11 C28 N12 -178.9(6) . . . . ?
C27 N11 C29 C30 -178.0(7) . . . . ?
C28 N11 C27 S3 -57.4(9) . . . . ?
C28 N11 C27 C26 118.7(8) . . . . ?
C28 N11 C29 C30 -1.8(8) . . . . ?
C28 N12 C30 C29 4.9(8) . . . . ?
C29 N11 C27 S3 117.8(7) . . . . ?
C29 N11 C27 C26 -66.1(11) . . . . ?
C29 N11 C28 N12 5.1(8) . . . . ?
C30 N12 C28 N11 -6.2(8) . . . . ?
C31 N13 C32 C33 -0.4(9) . . . . ?
C31 N14 C33 C32 0.8(9) . . . . ?
C31 N14 C34 S4 -17.0(11) . . . . ?
C31 N14 C34 C35 168.8(9) . . . . ?
C32 N13 C31 N14 0.9(8) . . . . ?
C33 N14 C31 N13 -1.1(8) . . . . ?
C33 N14 C34 S4 166.2(6) . . . . ?
C33 N14 C34 C35 -8.1(14) . . . . ?
C34 S4 C37 N15 -178.6(7) . . . . ?
C34 S4 C37 C36 2.2(7) . . . . ?
C34 N14 C31 N13 -178.3(7) . . . . ?
C34 N14 C33 C32 178.1(7) . . . . ?
C34 C35 C36 C37 0.9(13) . . . . ?
C35 C36 C37 S4 -2.1(11) . . . . ?
C35 C36 C37 N15 178.7(8) . . . . ?
C37 S4 C34 N14 -176.7(7) . . . . ?
C37 S4 C34 C35 -1.7(8) . . . . ?
C37 N15 C38 N16 -180.0(6) . . . . ?
C37 N15 C39 C40 -179.7(6) . . . . ?
C38 N15 C37 S4 -19.3(10) . . . . ?
C38 N15 C37 C36 159.8(8) . . . . ?
C38 N15 C39 C40 0.4(7) . . . . ?
C38 N16 C40 C39 0.5(7) . . . . ?
C39 N15 C37 S4 160.8(5) . . . . ?
C39 N15 C37 C36 -20.0(12) . . . . ?
C39 N15 C38 N16 -0.1(7) . . . . ?
C40 N16 C38 N15 -0.3(7) . . . . ?
C41 N17 C42 C43 3.1(9) . . . . ?
C41 N18 C43 C42 1.0(10) . . . . ?
C41 N18 C44 S5 68.3(10) . . . . ?
C41 N18 C44 C45 -114.9(10) . . . . ?
C42 N17 C41 N18 -2.4(8) . . . . ?
C43 N18 C41 N17 1.0(9) . . . . ?
C43 N18 C44 S5 -120.7(8) . . . . ?
C43 N18 C44 C45 56.1(13) . . . . ?
C44 S5 C47 N19 -178.5(7) . . . . ?
C44 S5 C47 C46 2.0(7) . . . . ?
C44 N18 C41 N17 173.4(7) . . . . ?
C44 N18 C43 C42 -171.4(8) . . . . ?
C44 C45 C46 C47 2.3(11) . . . . ?
C45 C46 C47 S5 -2.9(10) . . . . ?
C45 C46 C47 N19 177.7(7) . . . . ?
C47 S5 C44 N18 176.6(7) . . . . ?
C47 S5 C44 C45 -0.7(7) . . . . ?
C47 N19 C48 N20 -172.9(7) . . . . ?
C47 N19 C49 C50 174.2(7) . . . . ?
C48 N19 C47 S5 -41.1(10) . . . . ?
C48 N19 C47 C46 138.3(9) . . . . ?
C48 N19 C49 C50 -1.8(8) . . . . ?
C48 N20 C50 C49 1.5(8) . . . . ?
C49 N19 C47 S5 143.7(6) . . . . ?
C49 N19 C47 C46 -36.9(12) . . . . ?
C49 N19 C48 N20 2.9(8) . . . . ?
C50 N20 C48 N19 -2.8(7) . . . . ?
C51 N21 C52 C53 -2.0(8) . . . . ?
C51 N22 C53 C52 -1.6(8) . . . . ?
C51 N22 C54 S6 -42.5(9) . . . . ?
C51 N22 C54 C55 138.4(8) . . . . ?
C52 N21 C51 N22 0.9(7) . . . . ?
C53 N22 C51 N21 0.5(7) . . . . ?
C53 N22 C54 S6 143.5(6) . . . . ?
C53 N22 C54 C55 -35.6(11) . . . . ?
C54 S6 C57 N23 -178.5(6) . . . . ?
C54 S6 C57 C56 0.8(6) . . . . ?
C54 N22 C51 N21 -174.5(6) . . . . ?
C54 N22 C53 C52 173.4(6) . . . . ?
C54 C55 C56 C57 -1.5(9) . . . . ?
C55 C56 C57 S6 0.2(8) . . . . ?
C55 C56 C57 N23 179.4(7) . . . . ?
C57 S6 C54 N22 179.2(6) . . . . ?
C57 S6 C54 C55 -1.6(6) . . . . ?
C57 N23 C58 N24 177.9(6) . . . . ?
C57 N23 C59 C60 -177.8(6) . . . . ?
C58 N23 C57 S6 46.7(9) . . . . ?
C58 N23 C57 C56 -132.4(8) . . . . ?
C58 N23 C59 C60 0.5(8) . . . . ?
C58 N24 C60 C59 0.2(8) . . . . ?
C59 N23 C57 S6 -135.3(6) . . . . ?
C59 N23 C57 C56 45.6(11) . . . . ?
C59 N23 C58 N24 -0.4(8) . . . . ?
C60 N24 C58 N23 0.2(7) . . . . ?
C89 O1 C92 C93 71(3) . . . . ?
C89 O1 C92 C94 -115(3) . . . . ?
C92 O1 C89 C90 -141.3(19) . . . . ?
C92 O1 C89 C91 85(3) . . . . ?
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
-1.0000 -0.0000 0.0000 0.0802 -0.0222 0.0177
1.0000 0.0000 -0.0000 -0.0802 0.0222 -0.0177
0.0000 1.0000 0.0000 -0.0127 -0.0114 0.0430
-0.0000 -1.0000 -0.0000 0.0127 0.0114 -0.0430
0.0000 0.0000 1.0000 -0.0128 0.0700 0.0148
-0.0000 -0.0000 -1.0000 0.0128 -0.0700 -0.0148
1.0000 -0.0000 1.0000 -0.0930 0.0922 -0.0029
-1.0000 0.0000 -1.0000 0.0930 -0.0922 0.0029
1.0000 1.0000 0.0000 -0.0929 0.0108 0.0252
-1.0000 -1.0000 -0.0000 0.0929 -0.0108 -0.0252
-1.0000 -0.0000 1.0000 0.0675 0.0478 0.0325
1.0000 0.0000 -1.0000 -0.0675 -0.0478 -0.0325
-2.0000 2.0000 1.0000 0.1224 0.0028 0.1362
2.0000 -2.0000 -1.0000 -0.1224 -0.0028 -0.1362
-1.0000 -2.0000 1.0000 0.0928 0.0706 -0.0534
1.0000 2.0000 -1.0000 -0.0928 -0.0706 0.0534
0.0000 -1.0000 2.0000 -0.0129 0.1515 -0.0133
-1.0000 2.0000 2.0000 0.0294 0.0950 0.1333
1.0000 -2.0000 -2.0000 -0.0294 -0.0950 -0.1333
0.0000 1.0000 -1.0000 0.0001 -0.0814 0.0281
-0.0000 -1.0000 1.0000 -0.0001 0.0814 -0.0281
-0.0000 1.0000 1.0000 -0.0254 0.0586 0.0578
0.0000 -1.0000 -1.0000 0.0254 -0.0586 -0.0578
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 403.4 89.2 '4 acetonitrile'
2 0.197 0.692 0.341 139.4 29.2 '1.25 acetonitrile'
3 0.303 0.192 0.159 139.4 29.1 '1.25 acetonitrile'
4 0.500 0.500 1.000 403.4 89.2 '4 acetonitrile'
5 0.697 0.808 0.841 139.4 29.4 '1.25 acetonitrile'
6 0.803 0.308 0.659 139.4 29.3 '1.25 acetonitrile'
