#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:39:13 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128701.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_7128701
loop_
_publ_author_name
'Hasegawa, Sui'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Systematic reductive oligomerization of isocyanides with a vanadium(ii)
 complex.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8296
_journal_page_last               8299
_journal_paper_doi               10.1039/d1cc03463d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C108 H138 K2 N4 O8 V2, 3.5(C7 H8)'
_chemical_formula_sum            'C132.5 H166 K2 N4 O8 V2'
_chemical_formula_weight         2122.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-20
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8046(5)
_cell_length_b                   28.1999(6)
_cell_length_c                   29.2972(5)
_cell_measurement_reflns_used    46389
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      28.0670
_cell_measurement_theta_min      2.3210
_cell_volume                     23797.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00 180.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119984000
_diffrn_orient_matrix_UB_12      -0.0113584000
_diffrn_orient_matrix_UB_13      0.0180986000
_diffrn_orient_matrix_UB_21      0.0192258000
_diffrn_orient_matrix_UB_22      -0.0039694000
_diffrn_orient_matrix_UB_23      -0.0146319000
_diffrn_orient_matrix_UB_31      0.0096233000
_diffrn_orient_matrix_UB_32      0.0220933000
_diffrn_orient_matrix_UB_33      0.0066667000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            197084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.536
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             9096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
The unit cell contains twelve molecules which have been 
treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQEEZE/PLATON.
;
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         27447
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+26.1810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15490
_reflns_number_total             27447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03463d2.cif
_cod_data_source_block           (v_ono_ncar_k)2_sq
_cod_depositor_comments
'Adding full bibliography for 7128700--7128707.cif.'
_cod_original_cell_volume        23797.8(8)
_cod_original_formula_sum        'C132.50 H166 K2 N4 O8 V2'
_cod_database_code               7128701
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
V1 V 0.38816(2) 0.52822(2) 0.14365(2) 0.02351(14) Uani 1 1 d . . . . .
V2 V 0.43222(2) 0.45069(2) 0.33385(2) 0.03070(16) Uani 1 1 d . . . . .
K1 K 0.32503(3) 0.52189(3) 0.04034(3) 0.0364(2) Uani 1 1 d . . . . .
K2 K 0.47495(4) 0.34813(3) 0.38999(3) 0.0501(3) Uani 1 1 d D . . . .
O1 O 0.32864(8) 0.50081(8) 0.13186(8) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.38128(8) 0.57556(8) 0.09561(8) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.25096(11) 0.48430(11) -0.00365(11) 0.0644(9) Uani 1 1 d D U . . .
O4 O 0.28254(13) 0.57412(11) -0.02286(10) 0.0716(10) Uani 1 1 d D U . . .
C60 C 0.2280(2) 0.44408(19) 0.0165(2) 0.0898(18) Uani 1 1 d D U . . .
H60A H 0.250840 0.424280 0.032279 0.135 Uiso 1 1 calc R U . . .
H60B H 0.212825 0.425462 -0.007540 0.135 Uiso 1 1 calc R U . . .
H60C H 0.204605 0.455114 0.038328 0.135 Uiso 1 1 calc R U . . .
C61 C 0.22034(15) 0.51934(17) -0.01888(17) 0.0631(13) Uani 1 1 d D U . . .
H61A H 0.205852 0.535093 0.007747 0.076 Uiso 1 1 calc R U . . .
H61B H 0.195346 0.504465 -0.037125 0.076 Uiso 1 1 calc R U . . .
C62 C 0.24447(17) 0.55503(17) -0.04691(15) 0.0651(13) Uani 1 1 d D U . . .
H62A H 0.255517 0.540173 -0.075535 0.078 Uiso 1 1 calc R U . . .
H62B H 0.222610 0.580765 -0.055037 0.078 Uiso 1 1 calc R U . . .
C63 C 0.3074(2) 0.6080(2) -0.04794(19) 0.103(2) Uani 1 1 d D U . . .
H63A H 0.330638 0.622936 -0.028238 0.154 Uiso 1 1 calc R U . . .
H63B H 0.285925 0.632210 -0.059408 0.154 Uiso 1 1 calc R U . . .
H63C H 0.322876 0.592525 -0.073721 0.154 Uiso 1 1 calc R U . . .
O5 O 0.40064(10) 0.41123(9) 0.37787(8) 0.0455(7) Uani 1 1 d . . . . .
O6 O 0.47137(8) 0.40433(8) 0.30733(8) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.40452(10) 0.56233(10) 0.19907(9) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.38011(10) 0.47943(10) 0.30049(9) 0.0278(7) Uani 1 1 d . . . . .
N3 N 0.43610(10) 0.48641(10) 0.12170(9) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.46957(12) 0.49326(11) 0.36977(11) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.39684(12) 0.52723(13) 0.22920(12) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.39593(12) 0.50323(13) 0.26404(12) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.41434(12) 0.60936(13) 0.21470(11) 0.0264(8) Uani 1 1 d . . . . .
C4 C 0.38383(13) 0.63310(13) 0.24412(12) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.39428(14) 0.67940(14) 0.25704(12) 0.0355(9) Uani 1 1 d . . . . .
H5 H 0.373732 0.695846 0.276863 0.043 Uiso 1 1 calc R U . . .
C6 C 0.43377(15) 0.70186(14) 0.24170(13) 0.0389(10) Uani 1 1 d . . . . .
H6 H 0.440640 0.733251 0.251317 0.047 Uiso 1 1 calc R U . . .
C7 C 0.46323(13) 0.67844(14) 0.21228(12) 0.0349(9) Uani 1 1 d . . . . .
H7 H 0.490293 0.694147 0.201554 0.042 Uiso 1 1 calc R U . . .
C8 C 0.45420(12) 0.63214(13) 0.19788(12) 0.0300(8) Uani 1 1 d . . . . .
C9 C 0.33901(13) 0.61129(15) 0.25988(14) 0.0419(10) Uani 1 1 d . . . . .
H9A H 0.322022 0.598834 0.233491 0.063 Uiso 1 1 calc R U . . .
H9B H 0.320131 0.635416 0.275210 0.063 Uiso 1 1 calc R U . . .
H9C H 0.345645 0.585391 0.281209 0.063 Uiso 1 1 calc R U . . .
C10 C 0.48567(13) 0.60848(14) 0.16357(13) 0.0368(9) Uani 1 1 d . . . . .
H10A H 0.492428 0.576036 0.173550 0.055 Uiso 1 1 calc R U . . .
H10B H 0.514717 0.626393 0.161137 0.055 Uiso 1 1 calc R U . . .
H10C H 0.470297 0.607641 0.133740 0.055 Uiso 1 1 calc R U . . .
C11 C 0.33089(12) 0.48354(13) 0.30979(12) 0.0320(9) Uani 1 1 d . . . . .
C12 C 0.29969(13) 0.45817(15) 0.28233(13) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.25254(15) 0.46275(17) 0.29167(16) 0.0534(12) Uani 1 1 d . . . . .
H13 H 0.230799 0.445459 0.273850 0.064 Uiso 1 1 calc R U . . .
C14 C 0.23666(16) 0.49168(18) 0.32606(18) 0.0602(14) Uani 1 1 d . . . . .
H14 H 0.204274 0.494657 0.331453 0.072 Uiso 1 1 calc R U . . .
C15 C 0.26776(15) 0.51631(17) 0.35262(15) 0.0508(12) Uani 1 1 d . . . . .
H15 H 0.256629 0.536422 0.376216 0.061 Uiso 1 1 calc R U . . .
C16 C 0.31547(14) 0.51212(15) 0.34534(13) 0.0399(10) Uani 1 1 d . . . . .
C17 C 0.31662(15) 0.42655(16) 0.24491(14) 0.0494(12) Uani 1 1 d . . . . .
H17A H 0.334162 0.445338 0.222673 0.074 Uiso 1 1 calc R U . . .
H17B H 0.290037 0.411647 0.229748 0.074 Uiso 1 1 calc R U . . .
H17C H 0.336766 0.401943 0.257780 0.074 Uiso 1 1 calc R U . . .
C18 C 0.34832(16) 0.53897(16) 0.37516(15) 0.0536(12) Uani 1 1 d . . . . .
H18A H 0.366745 0.516615 0.393264 0.080 Uiso 1 1 calc R U . . .
H18B H 0.330720 0.559747 0.395644 0.080 Uiso 1 1 calc R U . . .
H18C H 0.369052 0.558171 0.356133 0.080 Uiso 1 1 calc R U . . .
C19 C 0.41987(11) 0.47352(12) 0.07716(11) 0.0262(8) Uani 1 1 d . . . . .
C20 C 0.38905(12) 0.43560(13) 0.07193(12) 0.0290(8) Uani 1 1 d . . . . .
C21 C 0.37470(12) 0.42261(13) 0.02791(12) 0.0315(9) Uani 1 1 d . . . . .
H21 H 0.353980 0.396647 0.024440 0.038 Uiso 1 1 calc R U . . .
C22 C 0.38987(12) 0.44656(13) -0.01081(12) 0.0306(8) Uani 1 1 d . . . . .
C23 C 0.41776(12) 0.48664(13) -0.00427(12) 0.0289(8) Uani 1 1 d . . . . .
H23 H 0.426675 0.504911 -0.030065 0.035 Uiso 1 1 calc R U . . .
C24 C 0.43287(11) 0.50060(13) 0.03887(11) 0.0250(8) Uani 1 1 d . . . . .
C29 C 0.48010(11) 0.46899(12) 0.13389(12) 0.0271(8) Uani 1 1 d . . . . .
C30 C 0.49878(12) 0.47838(14) 0.17713(12) 0.0331(9) Uani 1 1 d . . . . .
H30 H 0.480646 0.494465 0.199352 0.040 Uiso 1 1 calc R U . . .
C31 C 0.54350(13) 0.46430(15) 0.18754(13) 0.0410(10) Uani 1 1 d . . . . .
H31 H 0.555576 0.471383 0.216936 0.049 Uiso 1 1 calc R U . . .
C32 C 0.57135(13) 0.44030(16) 0.15679(14) 0.0424(11) Uani 1 1 d . . . . .
C33 C 0.55209(14) 0.42953(15) 0.11509(14) 0.0447(11) Uani 1 1 d . . . . .
H33 H 0.569939 0.412073 0.093614 0.054 Uiso 1 1 calc R U . . .
C34 C 0.50767(13) 0.44328(14) 0.10350(13) 0.0350(9) Uani 1 1 d . . . . .
H34 H 0.495639 0.435128 0.074346 0.042 Uiso 1 1 calc R U . . .
C35 C 0.62103(14) 0.4265(2) 0.16787(17) 0.0662(15) Uani 1 1 d . U . . .
H35A H 0.629003 0.437870 0.198500 0.099 Uiso 1 1 calc R U . . .
H35B H 0.642041 0.440902 0.145482 0.099 Uiso 1 1 calc R U . . .
H35C H 0.624132 0.391945 0.166770 0.099 Uiso 1 1 calc R U . . .
C36 C 0.37071(13) 0.40953(13) 0.11317(12) 0.0334(9) Uani 1 1 d . . . . .
H36A H 0.388519 0.419857 0.140313 0.040 Uiso 1 1 calc R U . . .
H36B H 0.376436 0.375193 0.108965 0.040 Uiso 1 1 calc R U . . .
C37 C 0.46274(11) 0.54422(13) 0.04494(12) 0.0297(8) Uani 1 1 d . . . . .
H37A H 0.488935 0.542384 0.023136 0.036 Uiso 1 1 calc R U . . .
H37B H 0.476009 0.543672 0.076104 0.036 Uiso 1 1 calc R U . . .
C38 C 0.30105(13) 0.46166(13) 0.13337(11) 0.0297(8) Uani 1 1 d . . . . .
C39 C 0.25324(13) 0.46633(14) 0.14452(12) 0.0345(9) Uani 1 1 d . . . . .
C40 C 0.22646(14) 0.42474(16) 0.14352(14) 0.0452(11) Uani 1 1 d . . . . .
H40 H 0.194382 0.427034 0.150736 0.054 Uiso 1 1 calc R U . . .
C41 C 0.24413(16) 0.38085(16) 0.13265(14) 0.0473(11) Uani 1 1 d . . . . .
C42 C 0.29064(15) 0.37768(15) 0.12287(13) 0.0437(10) Uani 1 1 d . . . . .
H42 H 0.303492 0.347478 0.116041 0.052 Uiso 1 1 calc R U . . .
C43 C 0.31940(14) 0.41687(13) 0.12261(12) 0.0332(9) Uani 1 1 d . . . . .
C48 C 0.21270(19) 0.33682(18) 0.13253(19) 0.0772(17) Uani 1 1 d . . . . .
H48A H 0.182458 0.344974 0.145689 0.116 Uiso 1 1 calc R U . . .
H48B H 0.227154 0.311676 0.150730 0.116 Uiso 1 1 calc R U . . .
H48C H 0.208458 0.325741 0.101106 0.116 Uiso 1 1 calc R U . . .
C49 C 0.39985(11) 0.60554(12) 0.06476(11) 0.0254(8) Uani 1 1 d . . . . .
C50 C 0.43829(12) 0.59113(13) 0.03811(11) 0.0289(8) Uani 1 1 d . . . . .
C51 C 0.45582(14) 0.62162(14) 0.00483(12) 0.0367(9) Uani 1 1 d . . . . .
H51 H 0.481903 0.611785 -0.012620 0.044 Uiso 1 1 calc R U . . .
C52 C 0.43654(16) 0.66572(15) -0.00367(13) 0.0450(11) Uani 1 1 d . . . . .
C53 C 0.39897(15) 0.67930(14) 0.02267(13) 0.0414(10) Uani 1 1 d . . . . .
H53 H 0.385394 0.709441 0.017055 0.050 Uiso 1 1 calc R U . . .
C54 C 0.37981(12) 0.65087(13) 0.05731(12) 0.0290(8) Uani 1 1 d . . . . .
C59 C 0.4568(2) 0.69789(18) -0.04002(17) 0.0789(17) Uani 1 1 d . . . . .
H59A H 0.484242 0.714039 -0.027870 0.118 Uiso 1 1 calc R U . . .
H59B H 0.433542 0.721496 -0.049024 0.118 Uiso 1 1 calc R U . . .
H59C H 0.465603 0.678932 -0.066678 0.118 Uiso 1 1 calc R U . . .
C64 C 0.49645(16) 0.46223(13) 0.39874(14) 0.0447(11) Uani 1 1 d . . . . .
C65 C 0.47957(17) 0.44949(15) 0.44191(14) 0.0518(13) Uani 1 1 d . . . . .
C66 C 0.50700(19) 0.42029(15) 0.46965(15) 0.0606(15) Uani 1 1 d . . . . .
H66 H 0.495831 0.412038 0.499104 0.073 Uiso 1 1 calc R U . . .
C67 C 0.54983(18) 0.40293(14) 0.45582(15) 0.0529(13) Uani 1 1 d . . . . .
C68 C 0.56419(16) 0.41391(14) 0.41161(15) 0.0489(12) Uani 1 1 d . . . . .
H68 H 0.592544 0.401011 0.400649 0.059 Uiso 1 1 calc R U . . .
C69 C 0.53803(15) 0.44349(13) 0.38271(14) 0.0423(11) Uani 1 1 d . . . . .
C70A C 0.5796(2) 0.37375(16) 0.48932(16) 0.0638(16) Uani 1 1 d . . . . .
C71A C 0.5521(2) 0.33231(19) 0.5083(2) 0.097(2) Uani 1 1 d . . . . .
H71A H 0.526048 0.344288 0.526486 0.145 Uiso 1 1 calc R U . . .
H71B H 0.572293 0.312861 0.527652 0.145 Uiso 1 1 calc R U . . .
H71C H 0.540188 0.313020 0.483072 0.145 Uiso 1 1 calc R U . . .
C72A C 0.5953(2) 0.40663(17) 0.52807(18) 0.087(2) Uani 1 1 d . . . . .
H72A H 0.612441 0.433558 0.515250 0.130 Uiso 1 1 calc R U . . .
H72B H 0.615550 0.389054 0.549006 0.130 Uiso 1 1 calc R U . . .
H72C H 0.568115 0.418259 0.544706 0.130 Uiso 1 1 calc R U . . .
C73A C 0.6241(2) 0.35414(19) 0.46605(18) 0.086(2) Uani 1 1 d . . . . .
H73A H 0.615351 0.333441 0.440592 0.129 Uiso 1 1 calc R U . . .
H73B H 0.642238 0.336002 0.488330 0.129 Uiso 1 1 calc R U . . .
H73C H 0.642806 0.380597 0.454552 0.129 Uiso 1 1 calc R U . . .
C74 C 0.48411(15) 0.54069(14) 0.36798(13) 0.0396(10) Uani 1 1 d . . . . .
C75 C 0.46486(14) 0.57169(14) 0.33602(13) 0.0370(9) Uani 1 1 d . . . . .
H75 H 0.442837 0.560083 0.314625 0.044 Uiso 1 1 calc R U . . .
C76 C 0.47726(15) 0.61876(15) 0.33503(14) 0.0468(11) Uani 1 1 d . . . . .
H76 H 0.463111 0.639046 0.313192 0.056 Uiso 1 1 calc R U . . .
C77 C 0.50968(18) 0.63752(15) 0.36478(17) 0.0582(13) Uani 1 1 d . . . . .
C78 C 0.52931(19) 0.60697(16) 0.39597(17) 0.0699(16) Uani 1 1 d . . . . .
H78 H 0.551883 0.618769 0.416702 0.084 Uiso 1 1 calc R U . . .
C79 C 0.51707(18) 0.55966(15) 0.39793(15) 0.0588(14) Uani 1 1 d . . . . .
H79 H 0.531271 0.539661 0.419976 0.071 Uiso 1 1 calc R U . . .
C80 C 0.5235(2) 0.68956(17) 0.3635(2) 0.092(2) Uani 1 1 d . . . . .
H80A H 0.538414 0.696623 0.334175 0.138 Uiso 1 1 calc R U . . .
H80B H 0.545214 0.696232 0.388387 0.138 Uiso 1 1 calc R U . . .
H80C H 0.495750 0.709343 0.366953 0.138 Uiso 1 1 calc R U . . .
C81 C 0.4314(2) 0.46351(18) 0.45701(14) 0.0674(17) Uani 1 1 d . . . . .
H81A H 0.433219 0.478239 0.487628 0.081 Uiso 1 1 calc R U . . .
H81B H 0.418978 0.487577 0.435623 0.081 Uiso 1 1 calc R U . . .
C82 C 0.55478(13) 0.45335(14) 0.33483(15) 0.0434(10) Uani 1 1 d . . . . .
H82A H 0.586978 0.465521 0.336455 0.052 Uiso 1 1 calc R U . . .
H82B H 0.535239 0.478667 0.321465 0.052 Uiso 1 1 calc R U . . .
C83 C 0.38400(16) 0.39807(16) 0.41893(13) 0.0492(12) Uani 1 1 d . . . . .
C84 C 0.35348(16) 0.35848(17) 0.42255(15) 0.0542(13) Uani 1 1 d . . . . .
C85 C 0.33963(17) 0.3452(2) 0.46663(18) 0.0729(18) Uani 1 1 d . . . . .
H85 H 0.319546 0.318655 0.469482 0.088 Uiso 1 1 calc R U . . .
C86 C 0.3531(2) 0.3680(3) 0.50610(19) 0.087(2) Uani 1 1 d . . . . .
C87 C 0.3817(2) 0.4061(2) 0.50131(15) 0.076(2) Uani 1 1 d . . . . .
H87 H 0.390869 0.422589 0.528092 0.092 Uiso 1 1 calc R U . . .
C88 C 0.39854(18) 0.42250(18) 0.45887(14) 0.0569(14) Uani 1 1 d . . . . .
C93 C 0.3373(2) 0.3515(3) 0.55261(19) 0.111(2) Uani 1 1 d . U . . .
H93A H 0.304433 0.342782 0.551335 0.167 Uiso 1 1 calc R U . . .
H93B H 0.341698 0.377091 0.574805 0.167 Uiso 1 1 calc R U . . .
H93C H 0.355691 0.323835 0.561892 0.167 Uiso 1 1 calc R U . . .
C94 C 0.51198(12) 0.39153(12) 0.28711(12) 0.0274(8) Uani 1 1 d . . . . .
C95 C 0.55394(13) 0.41104(13) 0.30326(13) 0.0358(9) Uani 1 1 d . . . . .
C100 C 0.59575(14) 0.39259(16) 0.28837(15) 0.0454(11) Uani 1 1 d . . . . .
H100 H 0.623823 0.405640 0.299861 0.054 Uiso 1 1 calc R U . . .
C101 C 0.59805(14) 0.35566(17) 0.25722(16) 0.0482(11) Uani 1 1 d . . . . .
C102 C 0.55635(14) 0.34041(14) 0.23907(13) 0.0397(10) Uani 1 1 d . . . . .
H102 H 0.557398 0.316715 0.216037 0.048 Uiso 1 1 calc R U . . .
C103 C 0.51296(12) 0.35729(13) 0.25212(12) 0.0294(8) Uani 1 1 d D . . . .
C104 C 0.64391(16) 0.33234(19) 0.24455(18) 0.0701(15) Uani 1 1 d . . . . .
H10D H 0.668596 0.356251 0.244440 0.105 Uiso 1 1 calc R U . . .
H10E H 0.641345 0.318112 0.214136 0.105 Uiso 1 1 calc R U . . .
H10F H 0.651324 0.307630 0.266916 0.105 Uiso 1 1 calc R U . . .
C109 C 0.6054(2) 0.6017(2) 0.2375(2) 0.0857(15) Uani 1 1 d . U . . .
C110 C 0.6476(2) 0.5872(2) 0.21940(19) 0.0817(16) Uani 1 1 d . U . . .
H110 H 0.657633 0.555302 0.223245 0.098 Uiso 1 1 calc R U . . .
C111 C 0.6749(3) 0.6187(3) 0.1960(2) 0.0983(18) Uani 1 1 d . U . . .
H111 H 0.704152 0.608648 0.184663 0.118 Uiso 1 1 calc R U . . .
C112 C 0.6607(3) 0.6646(3) 0.1885(2) 0.111(2) Uani 1 1 d . U . . .
H112 H 0.679319 0.686317 0.171837 0.133 Uiso 1 1 calc R U . . .
C113 C 0.6199(3) 0.6771(3) 0.2058(3) 0.115(2) Uani 1 1 d . U . . .
H113 H 0.609783 0.708754 0.200625 0.138 Uiso 1 1 calc R U . . .
C114 C 0.5914(3) 0.6482(3) 0.2303(2) 0.0997(19) Uani 1 1 d . U . . .
H114 H 0.562737 0.659488 0.242034 0.120 Uiso 1 1 calc R U . . .
C115 C 0.5759(3) 0.5703(3) 0.2641(2) 0.120(2) Uani 1 1 d . U . . .
H11A H 0.590407 0.538964 0.266122 0.179 Uiso 1 1 calc R U . . .
H11B H 0.545567 0.567513 0.249237 0.179 Uiso 1 1 calc R U . . .
H11C H 0.571903 0.583382 0.294844 0.179 Uiso 1 1 calc R U . . .
C116 C 0.3022(3) 0.2087(3) 0.1976(2) 0.0915(16) Uani 1 1 d . U . . .
C117 C 0.2620(2) 0.2049(3) 0.2187(3) 0.1027(19) Uani 1 1 d . U . . .
H117 H 0.246079 0.175564 0.215759 0.123 Uiso 1 1 calc R U . . .
C118 C 0.2406(3) 0.2403(3) 0.2451(3) 0.120(2) Uani 1 1 d . U . . .
H118 H 0.212615 0.235072 0.261428 0.143 Uiso 1 1 calc R U . . .
C119 C 0.2633(3) 0.2828(3) 0.2454(3) 0.127(2) Uani 1 1 d . U . . .
H119 H 0.250683 0.308987 0.261466 0.152 Uiso 1 1 calc R U . . .
C120 C 0.3040(3) 0.2873(3) 0.2225(3) 0.117(2) Uani 1 1 d . U . . .
H120 H 0.318848 0.317379 0.223906 0.140 Uiso 1 1 calc R U . . .
C121 C 0.3249(3) 0.2542(3) 0.1988(3) 0.111(2) Uani 1 1 d . U . . .
H121 H 0.353261 0.259879 0.183198 0.133 Uiso 1 1 calc R U . . .
C122 C 0.3251(3) 0.1713(3) 0.1741(2) 0.118(2) Uani 1 1 d . U . . .
H12A H 0.350435 0.184364 0.155676 0.178 Uiso 1 1 calc R U . . .
H12B H 0.302871 0.155082 0.154103 0.178 Uiso 1 1 calc R U . . .
H12C H 0.337660 0.148672 0.196243 0.178 Uiso 1 1 calc R U . . .
O7 O 0.46229(19) 0.26318(16) 0.43931(15) 0.0657(17) Uani 0.833(7) 1 d D U P A 1
O8 O 0.52299(13) 0.27106(12) 0.36686(13) 0.0417(10) Uani 0.833(7) 1 d D U P A 1
C105 C 0.4236(3) 0.2519(3) 0.4685(3) 0.098(2) Uani 0.833(7) 1 d D U P A 1
H10G H 0.412058 0.281001 0.482936 0.146 Uiso 0.833(7) 1 calc R U P A 1
H10H H 0.398715 0.237554 0.450336 0.146 Uiso 0.833(7) 1 calc R U P A 1
H10I H 0.433581 0.229569 0.492165 0.146 Uiso 0.833(7) 1 calc R U P A 1
C106 C 0.48062(19) 0.22277(19) 0.4174(2) 0.0563(15) Uani 0.833(7) 1 d D U P A 1
H10J H 0.459857 0.213005 0.392160 0.068 Uiso 0.833(7) 1 calc R U P A 1
H10K H 0.482764 0.196202 0.439378 0.068 Uiso 0.833(7) 1 calc R U P A 1
C107 C 0.5273(3) 0.2339(2) 0.3992(3) 0.0469(13) Uani 0.833(7) 1 d D U P A 1
H10L H 0.548119 0.243748 0.424314 0.056 Uiso 0.833(7) 1 calc R U P A 1
H10M H 0.540747 0.205443 0.384425 0.056 Uiso 0.833(7) 1 calc R U P A 1
C108 C 0.5667(3) 0.2854(3) 0.3495(4) 0.0478(18) Uani 0.833(7) 1 d D U P A 1
H10N H 0.562285 0.311038 0.327324 0.072 Uiso 0.833(7) 1 calc R U P A 1
H10O H 0.586279 0.296606 0.374592 0.072 Uiso 0.833(7) 1 calc R U P A 1
H10P H 0.581747 0.258402 0.334446 0.072 Uiso 0.833(7) 1 calc R U P A 1
C25A C 0.3774(4) 0.4275(5) -0.0579(5) 0.047(2) Uani 0.298(5) 1 d D U P B 2
C26A C 0.3256(4) 0.4162(6) -0.0615(5) 0.051(2) Uani 0.298(5) 1 d D U P B 2
H26A H 0.316725 0.394441 -0.036951 0.077 Uiso 0.298(5) 1 calc R U P B 2
H26B H 0.307631 0.445615 -0.058805 0.077 Uiso 0.298(5) 1 calc R U P B 2
H26C H 0.319153 0.401394 -0.091111 0.077 Uiso 0.298(5) 1 calc R U P B 2
C27A C 0.4053(5) 0.3818(5) -0.0643(5) 0.053(2) Uani 0.298(5) 1 d D U P B 2
H27A H 0.397249 0.359216 -0.040198 0.080 Uiso 0.298(5) 1 calc R U P B 2
H27B H 0.398068 0.367912 -0.094171 0.080 Uiso 0.298(5) 1 calc R U P B 2
H27C H 0.438569 0.389025 -0.062783 0.080 Uiso 0.298(5) 1 calc R U P B 2
C28A C 0.3910(5) 0.4611(5) -0.0959(4) 0.054(2) Uani 0.298(5) 1 d D U P B 2
H28A H 0.382293 0.447362 -0.125411 0.081 Uiso 0.298(5) 1 calc R U P B 2
H28B H 0.374905 0.491443 -0.091785 0.081 Uiso 0.298(5) 1 calc R U P B 2
H28C H 0.424625 0.466358 -0.095126 0.081 Uiso 0.298(5) 1 calc R U P B 2
C44A C 0.2302(4) 0.5176(5) 0.1537(4) 0.0390(19) Uani 0.366(13) 1 d D U P C 2
C45A C 0.2501(5) 0.5360(7) 0.1991(4) 0.040(3) Uani 0.366(13) 1 d D U P C 2
H45A H 0.243514 0.513130 0.223458 0.061 Uiso 0.366(13) 1 calc R U P C 2
H45B H 0.283798 0.540093 0.196227 0.061 Uiso 0.366(13) 1 calc R U P C 2
H45C H 0.235805 0.566550 0.206652 0.061 Uiso 0.366(13) 1 calc R U P C 2
C46A C 0.1766(3) 0.5165(6) 0.1593(6) 0.047(3) Uani 0.366(13) 1 d D U P C 2
H46A H 0.162309 0.504910 0.131066 0.070 Uiso 0.366(13) 1 calc R U P C 2
H46B H 0.168344 0.495314 0.184575 0.070 Uiso 0.366(13) 1 calc R U P C 2
H46C H 0.165273 0.548541 0.165873 0.070 Uiso 0.366(13) 1 calc R U P C 2
C47A C 0.2408(5) 0.5540(6) 0.1155(4) 0.042(2) Uani 0.366(13) 1 d D U P C 2
H47A H 0.228254 0.542501 0.086493 0.063 Uiso 0.366(13) 1 calc R U P C 2
H47B H 0.226530 0.584488 0.123203 0.063 Uiso 0.366(13) 1 calc R U P C 2
H47C H 0.274524 0.558031 0.112777 0.063 Uiso 0.366(13) 1 calc R U P C 2
C55A C 0.3412(4) 0.6713(4) 0.0832(5) 0.0355(18) Uani 0.440(16) 1 d D U P D 2
C56A C 0.3449(7) 0.6620(5) 0.1351(5) 0.034(2) Uani 0.440(16) 1 d D U P D 2
H56A H 0.318320 0.676339 0.150671 0.051 Uiso 0.440(16) 1 calc R U P D 2
H56B H 0.345105 0.627706 0.140725 0.051 Uiso 0.440(16) 1 calc R U P D 2
H56C H 0.373734 0.675935 0.146762 0.051 Uiso 0.440(16) 1 calc R U P D 2
C57A C 0.2961(4) 0.6487(5) 0.0651(5) 0.043(2) Uani 0.440(16) 1 d D U P D 2
H57A H 0.269487 0.661708 0.081819 0.064 Uiso 0.440(16) 1 calc R U P D 2
H57B H 0.292748 0.655890 0.032530 0.064 Uiso 0.440(16) 1 calc R U P D 2
H57C H 0.297312 0.614306 0.069429 0.064 Uiso 0.440(16) 1 calc R U P D 2
C58A C 0.3368(5) 0.7252(3) 0.0765(5) 0.041(2) Uani 0.440(16) 1 d D U P D 2
H58A H 0.310568 0.737066 0.094522 0.061 Uiso 0.440(16) 1 calc R U P D 2
H58B H 0.365433 0.740710 0.086671 0.061 Uiso 0.440(16) 1 calc R U P D 2
H58C H 0.331558 0.732123 0.044171 0.061 Uiso 0.440(16) 1 calc R U P D 2
C96A C 0.4708(7) 0.3352(9) 0.2281(8) 0.043(8) Uani 0.30(3) 1 d D U P E 2
C97A C 0.4366(13) 0.3730(10) 0.2133(13) 0.070(9) Uani 0.30(3) 1 d D U P E 2
H97A H 0.410064 0.358011 0.198050 0.105 Uiso 0.30(3) 1 calc R U P E 2
H97B H 0.425721 0.390535 0.240084 0.105 Uiso 0.30(3) 1 calc R U P E 2
H97C H 0.451854 0.394886 0.192062 0.105 Uiso 0.30(3) 1 calc R U P E 2
C98A C 0.4862(10) 0.3056(17) 0.1863(11) 0.081(9) Uani 0.30(3) 1 d D U P E 2
H98A H 0.508270 0.281180 0.196098 0.121 Uiso 0.30(3) 1 calc R U P E 2
H98B H 0.458992 0.290379 0.172474 0.121 Uiso 0.30(3) 1 calc R U P E 2
H98C H 0.501036 0.326373 0.163835 0.121 Uiso 0.30(3) 1 calc R U P E 2
C99A C 0.4498(14) 0.3016(13) 0.2639(11) 0.060(8) Uani 0.30(3) 1 d D U P E 2
H99A H 0.472910 0.277690 0.272545 0.091 Uiso 0.30(3) 1 calc R U P E 2
H99B H 0.440669 0.319784 0.290911 0.091 Uiso 0.30(3) 1 calc R U P E 2
H99C H 0.422459 0.285761 0.251027 0.091 Uiso 0.30(3) 1 calc R U P E 2
O7A O 0.4706(11) 0.2740(7) 0.4502(8) 0.065(3) Uani 0.167(7) 1 d D U P A 2
O8A O 0.5403(7) 0.2805(6) 0.3875(7) 0.050(3) Uani 0.167(7) 1 d D U P A 2
C1A C 0.4441(12) 0.2791(12) 0.4910(9) 0.076(6) Uani 0.167(7) 1 d D U P A 2
H1AA H 0.431033 0.311184 0.492381 0.114 Uiso 0.167(7) 1 calc R U P A 2
H1AB H 0.418909 0.255816 0.491190 0.114 Uiso 0.167(7) 1 calc R U P A 2
H1AC H 0.464236 0.273932 0.517528 0.114 Uiso 0.167(7) 1 calc R U P A 2
C1B C 0.4935(11) 0.2332(8) 0.4382(10) 0.057(3) Uani 0.167(7) 1 d D U P A 2
H1BA H 0.469890 0.208149 0.433270 0.068 Uiso 0.167(7) 1 calc R U P A 2
H1BB H 0.512661 0.223203 0.464571 0.068 Uiso 0.167(7) 1 calc R U P A 2
C1C C 0.5237(17) 0.2346(8) 0.3976(17) 0.050(3) Uani 0.167(7) 1 d D U P A 2
H1CA H 0.550560 0.213305 0.402642 0.060 Uiso 0.167(7) 1 calc R U P A 2
H1CB H 0.506210 0.222450 0.371004 0.060 Uiso 0.167(7) 1 calc R U P A 2
C1D C 0.5712(17) 0.2876(17) 0.351(2) 0.047(4) Uani 0.167(7) 1 d D U P A 2
H1DA H 0.578979 0.321321 0.349204 0.071 Uiso 0.167(7) 1 calc R U P A 2
H1DB H 0.599490 0.269161 0.356720 0.071 Uiso 0.167(7) 1 calc R U P A 2
H1DC H 0.556665 0.277185 0.322789 0.071 Uiso 0.167(7) 1 calc R U P A 2
C25 C 0.3768(2) 0.4310(2) -0.0598(2) 0.0399(13) Uani 0.702(5) 1 d D U P B 1
C26 C 0.3457(3) 0.3871(3) -0.0591(2) 0.0576(16) Uani 0.702(5) 1 d D U P B 1
H26D H 0.361939 0.361129 -0.043576 0.086 Uiso 0.702(5) 1 calc R U P B 1
H26E H 0.316906 0.394353 -0.042722 0.086 Uiso 0.702(5) 1 calc R U P B 1
H26F H 0.338420 0.377635 -0.090444 0.086 Uiso 0.702(5) 1 calc R U P B 1
C27 C 0.4206(2) 0.4207(3) -0.0874(2) 0.0557(16) Uani 0.702(5) 1 d D U P B 1
H27D H 0.437908 0.394828 -0.072865 0.084 Uiso 0.702(5) 1 calc R U P B 1
H27E H 0.411946 0.411335 -0.118469 0.084 Uiso 0.702(5) 1 calc R U P B 1
H27F H 0.440039 0.449149 -0.088534 0.084 Uiso 0.702(5) 1 calc R U P B 1
C28 C 0.3515(2) 0.4712(2) -0.08384(19) 0.0496(15) Uani 0.702(5) 1 d D U P B 1
H28D H 0.323058 0.478889 -0.067057 0.074 Uiso 0.702(5) 1 calc R U P B 1
H28E H 0.371619 0.499183 -0.085022 0.074 Uiso 0.702(5) 1 calc R U P B 1
H28F H 0.343526 0.461370 -0.114958 0.074 Uiso 0.702(5) 1 calc R U P B 1
C44 C 0.2311(2) 0.5123(3) 0.1568(3) 0.0376(14) Uani 0.634(13) 1 d D U P C 1
C45 C 0.2601(3) 0.5442(4) 0.1886(3) 0.0374(18) Uani 0.634(13) 1 d D U P C 1
H45D H 0.243075 0.573523 0.194874 0.056 Uiso 0.634(13) 1 calc R U P C 1
H45E H 0.266114 0.527443 0.217311 0.056 Uiso 0.634(13) 1 calc R U P C 1
H45F H 0.289729 0.551841 0.173800 0.056 Uiso 0.634(13) 1 calc R U P C 1
C46 C 0.1835(3) 0.5050(3) 0.1805(4) 0.052(2) Uani 0.634(13) 1 d D U P C 1
H46D H 0.169964 0.535913 0.188079 0.078 Uiso 0.634(13) 1 calc R U P C 1
H46E H 0.162531 0.487868 0.159940 0.078 Uiso 0.634(13) 1 calc R U P C 1
H46F H 0.187801 0.486564 0.208571 0.078 Uiso 0.634(13) 1 calc R U P C 1
C47 C 0.2213(3) 0.5389(3) 0.1118(2) 0.0433(18) Uani 0.634(13) 1 d D U P C 1
H47D H 0.206696 0.569486 0.118526 0.065 Uiso 0.634(13) 1 calc R U P C 1
H47E H 0.250614 0.544254 0.095515 0.065 Uiso 0.634(13) 1 calc R U P C 1
H47F H 0.200517 0.519897 0.092669 0.065 Uiso 0.634(13) 1 calc R U P C 1
C55 C 0.3364(3) 0.6680(3) 0.0870(4) 0.0343(16) Uani 0.560(16) 1 d D U P C 1
C56 C 0.3517(5) 0.6722(5) 0.1375(4) 0.034(2) Uani 0.560(16) 1 d D U P C 1
H56D H 0.363680 0.641591 0.148035 0.051 Uiso 0.560(16) 1 calc R U P D 1
H56E H 0.376028 0.696314 0.140169 0.051 Uiso 0.560(16) 1 calc R U P D 1
H56F H 0.324978 0.681402 0.156249 0.051 Uiso 0.560(16) 1 calc R U P D 1
C57 C 0.2955(3) 0.6328(3) 0.0841(4) 0.0367(19) Uani 0.560(16) 1 d D U P C 1
H57D H 0.306071 0.601161 0.093327 0.055 Uiso 0.560(16) 1 calc R U P D 1
H57E H 0.270557 0.643232 0.104493 0.055 Uiso 0.560(16) 1 calc R U P D 1
H57F H 0.283935 0.631586 0.052676 0.055 Uiso 0.560(16) 1 calc R U P D 1
C58 C 0.3179(4) 0.7167(3) 0.0722(4) 0.044(2) Uani 0.560(16) 1 d D U P C 1
H58D H 0.343102 0.740067 0.073644 0.067 Uiso 0.560(16) 1 calc R U P D 1
H58E H 0.306163 0.714776 0.040900 0.067 Uiso 0.560(16) 1 calc R U P D 1
H58F H 0.292784 0.726422 0.092718 0.067 Uiso 0.560(16) 1 calc R U P D 1
C1E C 0.33488(16) 0.33242(16) 0.38065(16) 0.0556(13) Uani 1 1 d . . . . .
C1F C 0.37400(17) 0.31235(17) 0.35036(18) 0.0672(15) Uani 1 1 d . . . . .
H1FA H 0.393102 0.338474 0.338806 0.101 Uiso 1 1 calc R U . . .
H1FB H 0.360388 0.295034 0.324631 0.101 Uiso 1 1 calc R U . . .
H1FC H 0.393359 0.290779 0.368405 0.101 Uiso 1 1 calc R U . . .
C1G C 0.30605(19) 0.36662(17) 0.35202(15) 0.0637(14) Uani 1 1 d . . . . .
H1GA H 0.278847 0.376834 0.369544 0.095 Uiso 1 1 calc R U . . .
H1GB H 0.295856 0.350687 0.324039 0.095 Uiso 1 1 calc R U . . .
H1GC H 0.324915 0.394342 0.344083 0.095 Uiso 1 1 calc R U . . .
C1H C 0.30339(18) 0.2898(2) 0.3926(2) 0.0840(19) Uani 1 1 d . . . . .
H1HA H 0.321146 0.266554 0.410268 0.126 Uiso 1 1 calc R U . . .
H1HB H 0.292193 0.275023 0.364365 0.126 Uiso 1 1 calc R U . . .
H1HC H 0.276856 0.300813 0.410627 0.126 Uiso 1 1 calc R U . . .
C96 C 0.4686(3) 0.3372(3) 0.2295(3) 0.029(3) Uani 0.70(3) 1 d D U P E 1
C97 C 0.4276(3) 0.3713(4) 0.2295(4) 0.036(2) Uani 0.70(3) 1 d D U P E 1
H97D H 0.436745 0.401142 0.214791 0.054 Uiso 0.70(3) 1 calc R U P E 1
H97E H 0.401688 0.357176 0.212588 0.054 Uiso 0.70(3) 1 calc R U P E 1
H97F H 0.417948 0.377658 0.260957 0.054 Uiso 0.70(3) 1 calc R U P E 1
C98 C 0.4779(4) 0.3265(5) 0.1780(3) 0.046(3) Uani 0.70(3) 1 d D U P E 1
H98D H 0.504098 0.304579 0.175242 0.069 Uiso 0.70(3) 1 calc R U P E 1
H98E H 0.450166 0.312202 0.164365 0.069 Uiso 0.70(3) 1 calc R U P E 1
H98F H 0.485223 0.356160 0.162036 0.069 Uiso 0.70(3) 1 calc R U P E 1
C99 C 0.4547(5) 0.2903(4) 0.2525(5) 0.044(3) Uani 0.70(3) 1 d D U P E 1
H99D H 0.481228 0.268566 0.252350 0.066 Uiso 0.70(3) 1 calc R U P E 1
H99E H 0.445090 0.296431 0.284005 0.066 Uiso 0.70(3) 1 calc R U P E 1
H99F H 0.428830 0.275949 0.235636 0.066 Uiso 0.70(3) 1 calc R U P E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 O2 93.18(10) . . ?
O1 V1 N1 124.60(11) . . ?
O1 V1 N3 109.58(11) . . ?
O1 V1 C1 105.32(11) . . ?
O2 V1 C1 137.38(11) . . ?
N1 V1 O2 106.77(11) . . ?
N1 V1 C1 31.88(11) . . ?
N3 V1 O2 104.53(11) . . ?
N3 V1 N1 114.06(12) . . ?
N3 V1 C1 104.73(11) . . ?
O5 V2 N2 102.12(12) . . ?
O6 V2 O5 99.01(11) . . ?
O6 V2 N2 122.37(11) . . ?
O6 V2 N4 108.79(12) . . ?
N4 V2 O5 104.92(13) . . ?
N4 V2 N2 116.20(12) . . ?
O1 K1 C19 63.38(8) . . ?
O1 K1 C20 61.97(8) . . ?
O1 K1 C22 106.92(8) . . ?
O1 K1 C24 86.27(8) . . ?
O1 K1 C38 24.03(7) . . ?
O1 K1 C49 85.28(8) . . ?
O1 K1 C47A 56.8(2) . . ?
O1 K1 C57 81.0(2) . . ?
O2 K1 O1 61.41(7) . . ?
O2 K1 C19 62.47(8) . . ?
O2 K1 C20 84.73(8) . . ?
O2 K1 C22 107.31(8) . . ?
O2 K1 C24 62.17(8) . . ?
O2 K1 C38 85.40(8) . . ?
O2 K1 C49 23.87(7) . . ?
O2 K1 C47A 83.8(3) . . ?
O2 K1 C57 55.41(14) . . ?
O3 K1 O1 114.17(9) . . ?
O3 K1 O2 163.99(9) . . ?
O3 K1 C19 131.16(10) . . ?
O3 K1 C20 107.15(10) . . ?
O3 K1 C22 88.69(10) . . ?
O3 K1 C24 133.84(10) . . ?
O3 K1 C38 91.54(9) . . ?
O3 K1 C49 154.74(10) . . ?
O3 K1 C47A 81.4(3) . . ?
O3 K1 C57 109.52(15) . . ?
O4 K1 O1 144.60(10) . . ?
O4 K1 O2 112.10(9) . . ?
O4 K1 O3 61.56(10) . . ?
O4 K1 C19 148.43(11) . . ?
O4 K1 C20 152.74(10) . . ?
O4 K1 C22 108.03(10) . . ?
O4 K1 C24 123.13(11) . . ?
O4 K1 C38 140.00(11) . . ?
O4 K1 C49 93.21(9) . . ?
O4 K1 C47A 88.6(2) . . ?
O4 K1 C57 69.4(2) . . ?
C19 K1 C38 71.53(9) . . ?
C19 K1 C49 71.06(9) . . ?
C19 K1 C47A 119.9(2) . . ?
C19 K1 C57 117.46(16) . . ?
C20 K1 C19 25.11(9) . . ?
C20 K1 C22 44.96(9) . . ?
C20 K1 C38 59.10(9) . . ?
C20 K1 C49 96.06(9) . . ?
C20 K1 C47A 115.3(2) . . ?
C20 K1 C57 135.94(18) . . ?
C22 K1 C19 51.99(8) . . ?
C22 K1 C38 99.67(10) . . ?
C22 K1 C49 101.32(9) . . ?
C22 K1 C47A 153.7(3) . . ?
C22 K1 C57 155.50(17) . . ?
C24 K1 C19 25.37(9) . . ?
C24 K1 C20 44.91(9) . . ?
C24 K1 C22 45.16(9) . . ?
C24 K1 C38 96.87(9) . . ?
C24 K1 C49 59.57(9) . . ?
C24 K1 C47A 139.4(3) . . ?
C24 K1 C57 114.50(14) . . ?
C38 K1 C47A 56.6(2) . . ?
C38 K1 C57 96.2(2) . . ?
C49 K1 C38 109.25(9) . . ?
C49 K1 C47A 97.8(3) . . ?
C49 K1 C57 55.51(14) . . ?
O5 K2 O6 61.31(7) . . ?
O5 K2 C64 62.14(10) . . ?
O5 K2 C65 62.06(10) . . ?
O5 K2 C67 106.09(10) . . ?
O5 K2 C69 83.89(10) . . ?
O5 K2 C83 25.82(9) . . ?
O5 K2 C94 84.23(8) . . ?
O5 K2 O7 120.31(12) . . ?
O6 K2 C64 62.36(8) . . ?
O6 K2 C65 84.91(9) . . ?
O6 K2 C67 104.91(10) . . ?
O6 K2 C69 60.83(8) . . ?
O6 K2 C83 87.13(9) . . ?
O6 K2 C94 22.96(7) . . ?
C64 K2 C94 70.12(10) . . ?
C65 K2 C64 24.79(11) . . ?
C65 K2 C67 44.07(11) . . ?
C65 K2 C69 43.83(12) . . ?
C65 K2 C94 94.88(11) . . ?
C67 K2 C64 50.88(10) . . ?
C67 K2 C94 98.30(11) . . ?
C69 K2 C64 24.56(10) . . ?
C69 K2 C67 44.09(10) . . ?
C69 K2 C94 58.17(10) . . ?
C83 K2 C64 72.09(13) . . ?
C83 K2 C65 60.29(13) . . ?
C83 K2 C67 100.44(13) . . ?
C83 K2 C69 96.59(12) . . ?
C83 K2 C94 110.03(10) . . ?
O7 K2 O6 152.67(13) . . ?
O7 K2 C64 144.66(13) . . ?
O7 K2 C65 120.92(13) . . ?
O7 K2 C67 100.60(14) . . ?
O7 K2 C69 143.89(14) . . ?
O7 K2 C83 97.86(13) . . ?
O7 K2 C94 142.63(11) . . ?
O8 K2 O5 151.81(12) . . ?
O8 K2 O6 104.61(9) . . ?
O8 K2 C64 136.10(12) . . ?
O8 K2 C65 144.85(13) . . ?
O8 K2 C67 101.09(13) . . ?
O8 K2 C69 111.57(12) . . ?
O8 K2 C83 151.79(14) . . ?
O8 K2 C94 84.60(9) . . ?
O8 K2 O7 60.32(11) . . ?
O7A K2 O5 122.1(6) . . ?
O7A K2 O6 162.7(6) . . ?
O7A K2 C64 134.9(6) . . ?
O7A K2 C65 111.9(6) . . ?
O7A K2 C67 90.6(7) . . ?
O7A K2 C69 134.3(7) . . ?
O7A K2 C83 97.6(5) . . ?
O7A K2 C94 148.7(5) . . ?
O8A K2 O5 169.5(5) . . ?
O8A K2 O6 113.0(4) . . ?
O8A K2 C64 124.5(5) . . ?
O8A K2 C65 127.7(5) . . ?
O8A K2 C67 83.7(5) . . ?
O8A K2 C69 101.2(4) . . ?
O8A K2 C83 157.9(4) . . ?
O8A K2 C94 90.6(4) . . ?
O8A K2 O7A 60.5(6) . . ?
V1 O1 K1 97.05(9) . . ?
C38 O1 V1 147.7(2) . . ?
C38 O1 K1 100.66(18) . . ?
V1 O2 K1 96.21(9) . . ?
C49 O2 V1 150.8(2) . . ?
C49 O2 K1 100.63(18) . . ?
C60 O3 K1 118.4(3) . . ?
C61 O3 K1 111.9(2) . . ?
C61 O3 C60 113.4(4) . . ?
C62 O4 K1 119.6(2) . . ?
C63 O4 K1 120.5(3) . . ?
C63 O4 C62 113.3(4) . . ?
O3 C61 C62 111.3(4) . . ?
O4 C62 C61 110.4(3) . . ?
V2 O5 K2 95.20(11) . . ?
C83 O5 V2 157.3(3) . . ?
C83 O5 K2 89.1(2) . . ?
V2 O6 K2 93.21(9) . . ?
C94 O6 V2 151.0(2) . . ?
C94 O6 K2 100.85(18) . . ?
C1 N1 V1 98.3(2) . . ?
C1 N1 C3 120.3(3) . . ?
C3 N1 V1 140.6(2) . . ?
C2 N2 V2 110.0(2) . . ?
C2 N2 C11 116.3(3) . . ?
C11 N2 V2 133.4(2) . . ?
C19 N3 V1 103.0(2) . . ?
C29 N3 V1 140.9(2) . . ?
C29 N3 C19 115.9(3) . . ?
C64 N4 V2 104.1(2) . . ?
C74 N4 V2 137.8(2) . . ?
C74 N4 C64 116.1(3) . . ?
N1 C1 V1 49.83(17) . . ?
C2 C1 V1 146.4(3) . . ?
C2 C1 N1 163.2(4) . . ?
C1 C2 N2 161.3(4) . . ?
C4 C3 N1 121.0(3) . . ?
C4 C3 C8 120.7(3) . . ?
C8 C3 N1 118.2(3) . . ?
C3 C4 C9 122.2(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C9 119.1(3) . . ?
C6 C5 C4 121.4(4) . . ?
C5 C6 C7 119.5(4) . . ?
C6 C7 C8 121.5(4) . . ?
C3 C8 C10 121.5(3) . . ?
C7 C8 C3 118.3(3) . . ?
C7 C8 C10 120.2(3) . . ?
C12 C11 N2 118.6(3) . . ?
C16 C11 N2 120.0(3) . . ?
C16 C11 C12 121.4(4) . . ?
C11 C12 C17 121.1(4) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 C17 121.2(4) . . ?
C14 C13 C12 121.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C14 C15 C16 120.8(4) . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 C18 122.0(4) . . ?
C15 C16 C18 119.4(4) . . ?
N3 C19 K1 118.2(2) . . ?
C20 C19 K1 75.53(19) . . ?
C20 C19 N3 120.1(3) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 K1 74.37(18) . . ?
C24 C19 N3 120.1(3) . . ?
C19 C20 K1 79.4(2) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C36 120.5(3) . . ?
C21 C20 K1 76.2(2) . . ?
C21 C20 C36 120.4(3) . . ?
C36 C20 K1 113.7(2) . . ?
C22 C21 C20 122.0(3) . . ?
C21 C22 K1 75.9(2) . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C25A 119.5(6) . . ?
C21 C22 C25 122.9(4) . . ?
C23 C22 K1 74.6(2) . . ?
C23 C22 C25A 123.0(6) . . ?
C23 C22 C25 119.7(4) . . ?
C25A C22 K1 121.3(5) . . ?
C25 C22 K1 118.7(3) . . ?
C24 C23 C22 122.1(3) . . ?
C19 C24 K1 80.26(19) . . ?
C19 C24 C37 119.9(3) . . ?
C23 C24 K1 76.07(19) . . ?
C23 C24 C19 119.1(3) . . ?
C23 C24 C37 120.9(3) . . ?
C37 C24 K1 113.7(2) . . ?
C30 C29 N3 120.7(3) . . ?
C34 C29 N3 122.2(3) . . ?
C34 C29 C30 117.1(3) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 122.5(4) . . ?
C31 C32 C35 122.2(4) . . ?
C33 C32 C31 116.9(4) . . ?
C33 C32 C35 120.9(4) . . ?
C32 C33 C34 122.0(4) . . ?
C33 C34 C29 121.1(4) . . ?
C20 C36 C43 114.8(3) . . ?
C24 C37 C50 115.6(3) . . ?
O1 C38 K1 55.31(15) . . ?
O1 C38 C39 119.9(3) . . ?
O1 C38 C43 120.2(3) . . ?
C39 C38 K1 110.3(2) . . ?
C43 C38 K1 101.5(2) . . ?
C43 C38 C39 120.0(3) . . ?
C38 C39 C44A 121.4(5) . . ?
C38 C39 C44 123.5(4) . . ?
C40 C39 C38 116.7(4) . . ?
C40 C39 C44A 121.7(5) . . ?
C40 C39 C44 119.8(4) . . ?
C41 C40 C39 123.6(4) . . ?
C40 C41 C48 120.6(4) . . ?
C42 C41 C40 117.9(4) . . ?
C42 C41 C48 121.5(4) . . ?
C41 C42 C43 122.3(4) . . ?
C38 C43 C36 122.0(3) . . ?
C42 C43 C36 118.4(4) . . ?
C42 C43 C38 119.5(4) . . ?
O2 C49 K1 55.50(15) . . ?
O2 C49 C50 120.0(3) . . ?
O2 C49 C54 120.4(3) . . ?
C50 C49 K1 100.8(2) . . ?
C50 C49 C54 119.5(3) . . ?
C54 C49 K1 110.3(2) . . ?
C49 C50 C37 122.9(3) . . ?
C51 C50 C37 117.6(3) . . ?
C51 C50 C49 119.5(3) . . ?
C52 C51 C50 122.3(4) . . ?
C51 C52 C59 120.6(4) . . ?
C53 C52 C51 117.5(4) . . ?
C53 C52 C59 121.8(4) . . ?
C52 C53 C54 123.5(4) . . ?
C49 C54 C55A 125.7(5) . . ?
C49 C54 C55 120.4(4) . . ?
C53 C54 C49 117.7(3) . . ?
C53 C54 C55A 116.6(5) . . ?
C53 C54 C55 121.9(4) . . ?
N4 C64 K2 116.5(2) . . ?
C65 C64 K2 75.8(2) . . ?
C65 C64 N4 120.0(4) . . ?
C69 C64 K2 76.4(2) . . ?
C69 C64 N4 119.6(4) . . ?
C69 C64 C65 120.4(4) . . ?
C64 C65 K2 79.4(2) . . ?
C64 C65 C81 121.1(4) . . ?
C66 C65 K2 77.1(2) . . ?
C66 C65 C64 118.6(4) . . ?
C66 C65 C81 120.2(4) . . ?
C81 C65 K2 109.3(3) . . ?
C67 C66 C65 122.7(5) . . ?
C66 C67 K2 75.7(2) . . ?
C66 C67 C68 117.2(4) . . ?
C66 C67 C70A 119.8(4) . . ?
C68 C67 K2 75.7(2) . . ?
C68 C67 C70A 123.0(5) . . ?
C70A C67 K2 119.2(3) . . ?
C67 C68 C69 122.1(4) . . ?
C64 C69 K2 79.1(2) . . ?
C64 C69 C68 118.9(4) . . ?
C64 C69 C82 121.3(3) . . ?
C68 C69 K2 76.7(2) . . ?
C68 C69 C82 119.8(4) . . ?
C82 C69 K2 113.1(2) . . ?
C67 C70A C73A 111.7(4) . . ?
C71A C70A C67 110.8(4) . . ?
C71A C70A C72A 110.4(5) . . ?
C71A C70A C73A 108.5(4) . . ?
C72A C70A C67 108.2(3) . . ?
C72A C70A C73A 107.2(4) . . ?
C75 C74 N4 120.3(3) . . ?
C75 C74 C79 116.8(4) . . ?
C79 C74 N4 122.9(3) . . ?
C76 C75 C74 121.0(4) . . ?
C75 C76 C77 122.1(4) . . ?
C76 C77 C80 122.0(4) . . ?
C78 C77 C76 117.2(4) . . ?
C78 C77 C80 120.9(4) . . ?
C77 C78 C79 121.8(4) . . ?
C78 C79 C74 121.1(4) . . ?
C88 C81 C65 112.9(4) . . ?
C69 C82 C95 114.8(3) . . ?
O5 C83 K2 65.1(2) . . ?
O5 C83 C84 120.1(4) . . ?
O5 C83 C88 119.8(5) . . ?
C84 C83 K2 100.7(2) . . ?
C88 C83 K2 101.4(3) . . ?
C88 C83 C84 120.0(4) . . ?
C83 C84 C1E 122.2(4) . . ?
C85 C84 C83 116.9(5) . . ?
C85 C84 C1E 120.8(5) . . ?
C86 C85 C84 124.6(6) . . ?
C85 C86 C93 122.0(7) . . ?
C87 C86 C85 116.8(5) . . ?
C87 C86 C93 121.2(7) . . ?
C86 C87 C88 123.9(6) . . ?
C83 C88 C81 122.1(4) . . ?
C87 C88 C81 120.2(5) . . ?
C87 C88 C83 117.7(5) . . ?
O6 C94 K2 56.19(16) . . ?
O6 C94 C95 119.2(3) . . ?
O6 C94 C103 121.1(3) . . ?
C95 C94 K2 96.4(2) . . ?
C103 C94 K2 113.7(2) . . ?
C103 C94 C95 119.6(3) . . ?
C94 C95 C82 121.8(3) . . ?
C100 C95 C82 118.5(4) . . ?
C100 C95 C94 119.6(4) . . ?
C95 C100 C101 122.1(4) . . ?
C100 C101 C104 121.8(4) . . ?
C102 C101 C100 116.5(4) . . ?
C102 C101 C104 121.7(4) . . ?
C101 C102 C103 124.6(4) . . ?
C94 C103 C96A 126.6(10) . . ?
C94 C103 C96 123.1(4) . . ?
C102 C103 C94 116.9(3) . . ?
C102 C103 C96A 116.5(10) . . ?
C102 C103 C96 120.0(5) . . ?
C110 C109 C115 122.5(7) . . ?
C114 C109 C110 118.4(7) . . ?
C114 C109 C115 119.1(7) . . ?
C111 C110 C109 120.0(7) . . ?
C110 C111 C112 121.4(8) . . ?
C113 C112 C111 117.0(9) . . ?
C112 C113 C114 125.0(9) . . ?
C113 C114 C109 118.1(8) . . ?
C117 C116 C121 117.5(8) . . ?
C117 C116 C122 125.0(8) . . ?
C122 C116 C121 117.5(7) . . ?
C116 C117 C118 125.8(8) . . ?
C119 C118 C117 114.6(8) . . ?
C120 C119 C118 119.6(9) . . ?
C121 C120 C119 126.2(9) . . ?
C120 C121 C116 116.0(8) . . ?
C105 O7 K2 126.2(4) . . ?
C106 O7 K2 113.8(3) . . ?
C106 O7 C105 112.5(5) . . ?
C107 O8 K2 118.6(3) . . ?
C108 O8 K2 108.7(4) . . ?
C108 O8 C107 111.9(5) . . ?
O7 C106 C107 109.5(5) . . ?
O8 C107 C106 108.6(6) . . ?
C22 C25A C26A 111.5(10) . . ?
C22 C25A C27A 106.5(9) . . ?
C26A C25A C27A 109.3(9) . . ?
C28A C25A C22 112.5(10) . . ?
C28A C25A C26A 109.4(9) . . ?
C28A C25A C27A 107.5(9) . . ?
C45A C44A C39 107.0(11) . . ?
C45A C44A C46A 106.6(7) . . ?
C45A C44A C47A 109.0(8) . . ?
C46A C44A C39 114.2(9) . . ?
C47A C44A C39 113.1(9) . . ?
C47A C44A C46A 106.7(8) . . ?
C44A C47A K1 115.6(8) . . ?
C54 C55A C56A 113.0(11) . . ?
C54 C55A C57A 107.4(9) . . ?
C54 C55A C58A 112.7(9) . . ?
C57A C55A C56A 109.1(7) . . ?
C58A C55A C56A 107.4(7) . . ?
C58A C55A C57A 107.1(7) . . ?
C103 C96A C98A 110.8(18) . . ?
C103 C96A C99A 104.3(18) . . ?
C97A C96A C103 111.1(19) . . ?
C97A C96A C98A 109.9(16) . . ?
C97A C96A C99A 112.0(18) . . ?
C99A C96A C98A 108.7(17) . . ?
C1A O7A K2 119.2(15) . . ?
C1B O7A K2 117.0(12) . . ?
C1B O7A C1A 123.8(18) . . ?
C1C O8A K2 114.2(17) . . ?
C1D O8A K2 111.5(18) . . ?
C1D O8A C1C 120(2) . . ?
O7A C1B C1C 117.8(17) . . ?
O8A C1C K2 44.3(12) . . ?
O8A C1C C1B 113(2) . . ?
C1B C1C K2 80.8(12) . . ?
O8A C1D K2 46.3(13) . . ?
C26 C25 C22 111.0(5) . . ?
C27 C25 C22 110.1(5) . . ?
C27 C25 C26 109.6(6) . . ?
C28 C25 C22 109.6(5) . . ?
C28 C25 C26 109.3(5) . . ?
C28 C25 C27 107.1(5) . . ?
C39 C44 C45 114.9(6) . . ?
C39 C44 C46 111.8(6) . . ?
C39 C44 C47 107.2(6) . . ?
C45 C44 C46 106.7(5) . . ?
C45 C44 C47 109.4(6) . . ?
C47 C44 C46 106.7(6) . . ?
C56 C55 C54 108.7(9) . . ?
C57 C55 C54 111.9(7) . . ?
C57 C55 C56 108.6(6) . . ?
C58 C55 C54 112.8(7) . . ?
C58 C55 C56 107.3(6) . . ?
C58 C55 C57 107.2(6) . . ?
C55 C57 K1 114.3(5) . . ?
C84 C1E C1F 112.5(4) . . ?
C84 C1E C1H 113.5(4) . . ?
C1F C1E C1H 105.9(4) . . ?
C1G C1E C84 109.2(4) . . ?
C1G C1E C1F 108.3(4) . . ?
C1G C1E C1H 107.3(4) . . ?
C103 C96 C98 110.0(7) . . ?
C97 C96 C103 114.2(6) . . ?
C97 C96 C98 104.7(6) . . ?
C97 C96 C99 110.0(7) . . ?
C99 C96 C103 110.1(7) . . ?
C99 C96 C98 107.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.912(2) . ?
V1 O2 1.950(2) . ?
V1 N1 1.945(3) . ?
V1 N3 1.926(3) . ?
V1 C1 2.519(4) . ?
V2 O5 1.931(3) . ?
V2 O6 1.893(2) . ?
V2 N2 1.966(3) . ?
V2 N4 1.925(3) . ?
K1 O1 2.748(2) . ?
K1 O2 2.746(2) . ?
K1 O3 2.709(3) . ?
K1 O4 2.664(3) . ?
K1 C19 3.238(3) . ?
K1 C20 3.190(4) . ?
K1 C22 3.201(4) . ?
K1 C24 3.164(3) . ?
K1 C38 3.285(3) . ?
K1 C49 3.274(3) . ?
K1 C47A 3.399(12) . ?
K1 C57 3.485(8) . ?
K2 O5 2.806(3) . ?
K2 O6 2.896(3) . ?
K2 C64 3.287(4) . ?
K2 C65 3.241(4) . ?
K2 C67 3.280(4) . ?
K2 C69 3.253(4) . ?
K2 C83 3.093(4) . ?
K2 C94 3.423(4) . ?
K2 O7 2.821(4) . ?
K2 O8 2.664(3) . ?
K2 O7A 2.737(16) . ?
K2 O8A 2.680(14) . ?
O1 C38 1.361(4) . ?
O2 C49 1.348(4) . ?
O3 C60 1.439(5) . ?
O3 C61 1.398(5) . ?
O4 C62 1.410(5) . ?
O4 C63 1.401(5) . ?
C61 C62 1.473(6) . ?
O5 C83 1.347(4) . ?
O6 C94 1.360(4) . ?
N1 C1 1.345(4) . ?
N1 C3 1.431(4) . ?
N2 C2 1.341(4) . ?
N2 C11 1.448(4) . ?
N3 C19 1.433(4) . ?
N3 C29 1.405(4) . ?
N4 C64 1.444(5) . ?
N4 C74 1.403(5) . ?
C1 C2 1.225(5) . ?
C3 C4 1.401(5) . ?
C3 C8 1.405(5) . ?
C4 C5 1.392(5) . ?
C4 C9 1.503(5) . ?
C5 C6 1.377(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.397(5) . ?
C8 C10 1.509(5) . ?
C11 C12 1.402(5) . ?
C11 C16 1.390(5) . ?
C12 C13 1.391(6) . ?
C12 C17 1.495(6) . ?
C13 C14 1.375(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.396(5) . ?
C16 C18 1.494(6) . ?
C19 C20 1.398(5) . ?
C19 C24 1.408(5) . ?
C20 C21 1.403(5) . ?
C20 C36 1.510(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.400(5) . ?
C22 C25A 1.525(16) . ?
C22 C25 1.547(8) . ?
C23 C24 1.393(5) . ?
C24 C37 1.512(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.396(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.383(6) . ?
C32 C33 1.375(6) . ?
C32 C35 1.518(5) . ?
C33 C34 1.380(5) . ?
C36 C43 1.518(5) . ?
C37 C50 1.512(5) . ?
C38 C39 1.422(5) . ?
C38 C43 1.405(5) . ?
C39 C40 1.404(5) . ?
C39 C44A 1.613(15) . ?
C39 C44 1.489(10) . ?
C40 C41 1.376(6) . ?
C41 C42 1.373(6) . ?
C41 C48 1.536(6) . ?
C42 C43 1.381(5) . ?
C49 C50 1.414(5) . ?
C49 C54 1.419(5) . ?
C50 C51 1.395(5) . ?
C51 C52 1.385(6) . ?
C52 C53 1.383(6) . ?
C52 C59 1.516(6) . ?
C53 C54 1.406(5) . ?
C54 C55A 1.464(14) . ?
C54 C55 1.597(11) . ?
C64 C65 1.402(6) . ?
C64 C69 1.391(6) . ?
C65 C66 1.401(5) . ?
C65 C81 1.510(7) . ?
C66 C67 1.388(7) . ?
C67 C68 1.395(6) . ?
C67 C70A 1.541(6) . ?
C68 C69 1.407(5) . ?
C69 C82 1.509(6) . ?
C70A C71A 1.517(8) . ?
C70A C72A 1.535(6) . ?
C70A C73A 1.554(7) . ?
C74 C75 1.396(5) . ?
C74 C79 1.399(5) . ?
C75 C76 1.375(5) . ?
C76 C77 1.383(6) . ?
C77 C78 1.377(6) . ?
C77 C80 1.521(6) . ?
C78 C79 1.381(6) . ?
C81 C88 1.495(7) . ?
C82 C95 1.510(5) . ?
C83 C84 1.425(7) . ?
C83 C88 1.421(6) . ?
C84 C85 1.402(6) . ?
C84 C1E 1.528(7) . ?
C85 C86 1.378(9) . ?
C86 C87 1.361(9) . ?
C86 C93 1.510(7) . ?
C87 C88 1.413(7) . ?
C94 C95 1.410(5) . ?
C94 C103 1.409(5) . ?
C95 C100 1.382(5) . ?
C100 C101 1.386(6) . ?
C101 C102 1.382(6) . ?
C101 C104 1.522(6) . ?
C102 C103 1.391(5) . ?
C103 C96A 1.537(15) . ?
C103 C96 1.547(7) . ?
C109 C110 1.388(8) . ?
C109 C114 1.388(8) . ?
C109 C115 1.453(9) . ?
C110 C111 1.370(9) . ?
C111 C112 1.373(9) . ?
C112 C113 1.328(10) . ?
C113 C114 1.362(10) . ?
C116 C117 1.314(9) . ?
C116 C121 1.440(9) . ?
C116 C122 1.424(9) . ?
C117 C118 1.406(10) . ?
C118 C119 1.364(10) . ?
C119 C120 1.356(10) . ?
C120 C121 1.310(10) . ?
O7 C105 1.441(6) . ?
O7 C106 1.411(6) . ?
O8 C107 1.418(7) . ?
O8 C108 1.417(6) . ?
C106 C107 1.480(7) . ?
C25A C26A 1.529(10) . ?
C25A C27A 1.531(10) . ?
C25A C28A 1.514(11) . ?
C44A C45A 1.542(9) . ?
C44A C46A 1.553(9) . ?
C44A C47A 1.548(9) . ?
C55A C56A 1.546(8) . ?
C55A C57A 1.541(9) . ?
C55A C58A 1.538(8) . ?
C96A C97A 1.515(15) . ?
C96A C98A 1.547(16) . ?
C96A C99A 1.538(16) . ?
O7A C1A 1.426(17) . ?
O7A C1B 1.373(17) . ?
O8A C1C 1.411(19) . ?
O8A C1D 1.396(18) . ?
C1B C1C 1.476(19) . ?
C25 C26 1.529(8) . ?
C25 C27 1.527(8) . ?
C25 C28 1.519(8) . ?
C44 C45 1.542(7) . ?
C44 C46 1.552(7) . ?
C44 C47 1.543(7) . ?
C55 C56 1.548(7) . ?
C55 C57 1.542(8) . ?
C55 C58 1.536(8) . ?
C1E C1F 1.542(6) . ?
C1E C1G 1.524(6) . ?
C1E C1H 1.546(7) . ?
C96 C97 1.523(8) . ?
C96 C98 1.563(8) . ?
C96 C99 1.538(8) . ?
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
V1 O1 C38 K1 -122.1(4) . . . . ?
V1 O1 C38 C39 142.8(3) . . . . ?
V1 O1 C38 C43 -39.1(6) . . . . ?
V1 O2 C49 K1 124.1(5) . . . . ?
V1 O2 C49 C50 41.8(6) . . . . ?
V1 O2 C49 C54 -141.0(4) . . . . ?
V1 N1 C1 C2 167.3(12) . . . . ?
V1 N1 C3 C4 111.5(4) . . . . ?
V1 N1 C3 C8 -65.2(5) . . . . ?
V1 N3 C19 K1 3.3(3) . . . . ?
V1 N3 C19 C20 -85.7(3) . . . . ?
V1 N3 C19 C24 90.8(3) . . . . ?
V1 N3 C29 C30 8.1(6) . . . . ?
V1 N3 C29 C34 -169.6(3) . . . . ?
V1 C1 C2 N2 -81.8(13) . . . . ?
V2 O5 C83 K2 -101.3(7) . . . . ?
V2 O5 C83 C84 170.5(5) . . . . ?
V2 O5 C83 C88 -12.2(9) . . . . ?
V2 O6 C94 K2 117.6(4) . . . . ?
V2 O6 C94 C95 40.3(6) . . . . ?
V2 O6 C94 C103 -143.2(4) . . . . ?
V2 N2 C11 C12 -111.7(3) . . . . ?
V2 N2 C11 C16 68.3(5) . . . . ?
V2 N4 C64 K2 -2.9(3) . . . . ?
V2 N4 C64 C65 -91.3(4) . . . . ?
V2 N4 C64 C69 85.9(4) . . . . ?
V2 N4 C74 C75 9.8(7) . . . . ?
V2 N4 C74 C79 -171.7(4) . . . . ?
K1 O1 C38 C39 -95.1(3) . . . . ?
K1 O1 C38 C43 83.0(3) . . . . ?
K1 O2 C49 C50 -82.3(3) . . . . ?
K1 O2 C49 C54 94.9(3) . . . . ?
K1 O3 C61 C62 53.9(4) . . . . ?
K1 O4 C62 C61 27.8(5) . . . . ?
K1 C19 C20 C21 67.5(3) . . . . ?
K1 C19 C20 C36 -111.3(3) . . . . ?
K1 C19 C24 C23 -68.0(3) . . . . ?
K1 C19 C24 C37 111.9(3) . . . . ?
K1 C20 C21 C22 68.7(3) . . . . ?
K1 C20 C36 C43 19.7(4) . . . . ?
K1 C22 C23 C24 69.3(3) . . . . ?
K1 C22 C25A C26A -42.1(10) . . . . ?
K1 C22 C25A C27A -161.2(7) . . . . ?
K1 C22 C25A C28A 81.3(8) . . . . ?
K1 C22 C25 C26 -91.2(5) . . . . ?
K1 C22 C25 C27 147.2(4) . . . . ?
K1 C22 C25 C28 29.6(6) . . . . ?
K1 C24 C37 C50 -15.6(3) . . . . ?
K1 C38 C39 C40 116.5(3) . . . . ?
K1 C38 C39 C44A -58.4(6) . . . . ?
K1 C38 C39 C44 -63.4(5) . . . . ?
K1 C38 C43 C36 61.9(3) . . . . ?
K1 C38 C43 C42 -121.5(3) . . . . ?
K1 C49 C50 C37 -61.2(3) . . . . ?
K1 C49 C50 C51 120.8(3) . . . . ?
K1 C49 C54 C53 -114.9(3) . . . . ?
K1 C49 C54 C55A 66.3(6) . . . . ?
K1 C49 C54 C55 64.0(5) . . . . ?
K2 O5 C83 C84 -88.2(4) . . . . ?
K2 O5 C83 C88 89.1(3) . . . . ?
K2 O6 C94 C95 -77.3(3) . . . . ?
K2 O6 C94 C103 99.3(3) . . . . ?
K2 C64 C65 C66 68.9(4) . . . . ?
K2 C64 C65 C81 -106.3(4) . . . . ?
K2 C64 C69 C68 -68.0(3) . . . . ?
K2 C64 C69 C82 110.5(3) . . . . ?
K2 C65 C66 C67 69.2(4) . . . . ?
K2 C65 C81 C88 19.3(4) . . . . ?
K2 C67 C68 C69 68.9(4) . . . . ?
K2 C67 C70A C71A -35.6(5) . . . . ?
K2 C67 C70A C72A -156.7(4) . . . . ?
K2 C67 C70A C73A 85.5(5) . . . . ?
K2 C69 C82 C95 -19.8(4) . . . . ?
K2 C83 C84 C85 109.2(3) . . . . ?
K2 C83 C84 C1E -73.1(4) . . . . ?
K2 C83 C88 C81 69.0(4) . . . . ?
K2 C83 C88 C87 -109.6(4) . . . . ?
K2 C94 C95 C82 -68.4(3) . . . . ?
K2 C94 C95 C100 114.6(3) . . . . ?
K2 C94 C103 C102 -105.5(3) . . . . ?
K2 C94 C103 C96A 72.0(12) . . . . ?
K2 C94 C103 C96 72.5(5) . . . . ?
K2 O7 C106 C107 44.3(7) . . . . ?
K2 O8 C107 C106 49.3(10) . . . . ?
K2 O7A C1B C1C 9(5) . . . . ?
K2 O8A C1C C1B -46(5) . . . . ?
O1 C38 C39 C40 177.4(3) . . . . ?
O1 C38 C39 C44A 2.4(7) . . . . ?
O1 C38 C39 C44 -2.5(6) . . . . ?
O1 C38 C43 C36 5.5(5) . . . . ?
O1 C38 C43 C42 -177.9(3) . . . . ?
O2 C49 C50 C37 -5.0(5) . . . . ?
O2 C49 C50 C51 177.0(3) . . . . ?
O2 C49 C54 C53 -176.1(3) . . . . ?
O2 C49 C54 C55A 5.2(7) . . . . ?
O2 C49 C54 C55 2.8(6) . . . . ?
O3 C61 C62 O4 -54.5(5) . . . . ?
C60 O3 C61 C62 -168.9(4) . . . . ?
C63 O4 C62 C61 179.3(5) . . . . ?
O5 V2 O6 K2 -28.60(11) . . . . ?
O5 V2 O6 C94 -147.9(4) . . . . ?
O5 C83 C84 C85 176.5(4) . . . . ?
O5 C83 C84 C1E -5.8(6) . . . . ?
O5 C83 C88 C81 1.3(6) . . . . ?
O5 C83 C88 C87 -177.3(4) . . . . ?
O6 C94 C95 C82 -13.8(5) . . . . ?
O6 C94 C95 C100 169.2(3) . . . . ?
O6 C94 C103 C102 -169.0(3) . . . . ?
O6 C94 C103 C96A 8.4(13) . . . . ?
O6 C94 C103 C96 8.9(6) . . . . ?
N1 C1 C2 N2 115.8(14) . . . . ?
N1 C3 C4 C5 -177.8(3) . . . . ?
N1 C3 C4 C9 -1.5(5) . . . . ?
N1 C3 C8 C7 178.5(3) . . . . ?
N1 C3 C8 C10 1.2(5) . . . . ?
N2 V2 O6 K2 -139.21(11) . . . . ?
N2 V2 O6 C94 101.5(4) . . . . ?
N2 C11 C12 C13 -179.7(3) . . . . ?
N2 C11 C12 C17 1.5(5) . . . . ?
N2 C11 C16 C15 178.3(3) . . . . ?
N2 C11 C16 C18 -0.5(6) . . . . ?
N3 C19 C20 K1 114.4(3) . . . . ?
N3 C19 C20 C21 -178.0(3) . . . . ?
N3 C19 C20 C36 3.1(5) . . . . ?
N3 C19 C24 K1 -113.8(3) . . . . ?
N3 C19 C24 C23 178.2(3) . . . . ?
N3 C19 C24 C37 -2.0(5) . . . . ?
N3 C29 C30 C31 -174.9(3) . . . . ?
N3 C29 C34 C33 175.2(4) . . . . ?
N4 V2 O6 K2 80.63(12) . . . . ?
N4 V2 O6 C94 -38.7(5) . . . . ?
N4 C64 C65 K2 112.7(3) . . . . ?
N4 C64 C65 C66 -178.4(4) . . . . ?
N4 C64 C65 C81 6.4(6) . . . . ?
N4 C64 C69 K2 -113.0(3) . . . . ?
N4 C64 C69 C68 179.0(3) . . . . ?
N4 C64 C69 C82 -2.5(6) . . . . ?
N4 C74 C75 C76 177.3(4) . . . . ?
N4 C74 C79 C78 -177.9(5) . . . . ?
C1 N1 C3 C4 -55.8(4) . . . . ?
C1 N1 C3 C8 127.5(3) . . . . ?
C2 N2 C11 C12 75.6(4) . . . . ?
C2 N2 C11 C16 -104.4(4) . . . . ?
C3 N1 C1 V1 171.9(4) . . . . ?
C3 N1 C1 C2 -20.8(14) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C3 C8 C7 1.8(5) . . . . ?
C4 C3 C8 C10 -175.6(3) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C6 C7 C8 C10 176.5(3) . . . . ?
C8 C3 C4 C5 -1.2(5) . . . . ?
C8 C3 C4 C9 175.1(3) . . . . ?
C9 C4 C5 C6 -176.8(3) . . . . ?
C11 N2 C2 C1 -6.5(13) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C11 C16 C15 -1.8(6) . . . . ?
C12 C11 C16 C18 179.4(4) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C11 1.8(6) . . . . ?
C14 C15 C16 C18 -179.3(4) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C16 C11 C12 C17 -178.4(4) . . . . ?
C17 C12 C13 C14 179.9(4) . . . . ?
C19 N3 C29 C30 -178.3(3) . . . . ?
C19 N3 C29 C34 4.0(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C36 C43 111.1(4) . . . . ?
C19 C24 C37 C50 -107.9(4) . . . . ?
C20 C19 C24 K1 62.7(3) . . . . ?
C20 C19 C24 C23 -5.3(5) . . . . ?
C20 C19 C24 C37 174.6(3) . . . . ?
C20 C21 C22 K1 -68.4(3) . . . . ?
C20 C21 C22 C23 -4.4(5) . . . . ?
C20 C21 C22 C25A 173.3(6) . . . . ?
C20 C21 C22 C25 176.3(4) . . . . ?
C20 C36 C43 C38 -63.0(4) . . . . ?
C20 C36 C43 C42 120.4(4) . . . . ?
C21 C20 C36 C43 -67.8(4) . . . . ?
C21 C22 C23 C24 4.5(5) . . . . ?
C21 C22 C25A C26A 48.9(10) . . . . ?
C21 C22 C25A C27A -70.2(9) . . . . ?
C21 C22 C25A C28A 172.3(7) . . . . ?
C21 C22 C25 C26 0.1(7) . . . . ?
C21 C22 C25 C27 -121.5(5) . . . . ?
C21 C22 C25 C28 121.0(5) . . . . ?
C22 C23 C24 K1 -70.1(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C22 C23 C24 C37 -179.6(3) . . . . ?
C23 C22 C25A C26A -133.5(8) . . . . ?
C23 C22 C25A C27A 107.3(8) . . . . ?
C23 C22 C25A C28A -10.2(10) . . . . ?
C23 C22 C25 C26 -179.2(5) . . . . ?
C23 C22 C25 C27 59.2(6) . . . . ?
C23 C22 C25 C28 -58.3(6) . . . . ?
C23 C24 C37 C50 71.9(4) . . . . ?
C24 C19 C20 K1 -62.1(3) . . . . ?
C24 C19 C20 C21 5.5(5) . . . . ?
C24 C19 C20 C36 -173.4(3) . . . . ?
C24 C37 C50 C49 59.8(4) . . . . ?
C24 C37 C50 C51 -122.2(3) . . . . ?
C29 N3 C19 K1 -172.6(2) . . . . ?
C29 N3 C19 C20 98.4(4) . . . . ?
C29 N3 C19 C24 -85.1(4) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C29 C34 C33 -2.6(6) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C35 177.7(4) . . . . ?
C31 C32 C33 C34 2.2(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C34 C29 C30 C31 2.9(5) . . . . ?
C35 C32 C33 C34 -177.4(4) . . . . ?
C36 C20 C21 C22 178.3(3) . . . . ?
C37 C50 C51 C52 -178.9(3) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C38 C39 C44A C45A -69.7(9) . . . . ?
C38 C39 C44A C46A 172.7(7) . . . . ?
C38 C39 C44A C47A 50.3(11) . . . . ?
C38 C39 C44 C45 -41.7(8) . . . . ?
C38 C39 C44 C46 -163.4(5) . . . . ?
C38 C39 C44 C47 80.1(7) . . . . ?
C39 C38 C43 C36 -176.4(3) . . . . ?
C39 C38 C43 C42 0.2(5) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C39 C40 C41 C48 179.6(4) . . . . ?
C39 C44A C47A K1 -12.3(11) . . . . ?
C40 C39 C44A C45A 115.6(8) . . . . ?
C40 C39 C44A C46A -2.1(10) . . . . ?
C40 C39 C44A C47A -124.4(8) . . . . ?
C40 C39 C44 C45 138.4(6) . . . . ?
C40 C39 C44 C46 16.7(8) . . . . ?
C40 C39 C44 C47 -99.8(6) . . . . ?
C40 C41 C42 C43 -1.5(6) . . . . ?
C41 C42 C43 C36 177.7(4) . . . . ?
C41 C42 C43 C38 1.0(6) . . . . ?
C43 C38 C39 C40 -0.8(5) . . . . ?
C43 C38 C39 C44A -175.7(6) . . . . ?
C43 C38 C39 C44 179.3(4) . . . . ?
C48 C41 C42 C43 179.7(4) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
C49 C54 C55A C56A 41.5(10) . . . . ?
C49 C54 C55A C57A -78.8(9) . . . . ?
C49 C54 C55A C58A 163.5(7) . . . . ?
C49 C54 C55 C56 64.2(7) . . . . ?
C49 C54 C55 C57 -55.8(8) . . . . ?
C49 C54 C55 C58 -176.8(6) . . . . ?
C50 C49 C54 C53 1.1(5) . . . . ?
C50 C49 C54 C55A -177.6(6) . . . . ?
C50 C49 C54 C55 -180.0(5) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C50 C51 C52 C59 179.7(4) . . . . ?
C51 C52 C53 C54 0.2(6) . . . . ?
C52 C53 C54 C49 -1.2(6) . . . . ?
C52 C53 C54 C55A 177.7(6) . . . . ?
C52 C53 C54 C55 179.9(5) . . . . ?
C53 C54 C55A C56A -137.2(7) . . . . ?
C53 C54 C55A C57A 102.4(8) . . . . ?
C53 C54 C55A C58A -15.3(10) . . . . ?
C53 C54 C55 C56 -117.0(6) . . . . ?
C53 C54 C55 C57 123.1(6) . . . . ?
C53 C54 C55 C58 2.0(8) . . . . ?
C54 C49 C50 C37 177.8(3) . . . . ?
C54 C49 C50 C51 -0.2(5) . . . . ?
C54 C55 C57 K1 15.3(8) . . . . ?
C59 C52 C53 C54 -178.7(4) . . . . ?
C64 N4 C74 C75 170.5(4) . . . . ?
C64 N4 C74 C79 -11.0(6) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C64 C65 C81 C88 108.4(5) . . . . ?
C64 C69 C82 C95 -110.8(4) . . . . ?
C65 C64 C69 K2 64.2(4) . . . . ?
C65 C64 C69 C68 -3.8(6) . . . . ?
C65 C64 C69 C82 174.6(4) . . . . ?
C65 C66 C67 K2 -68.3(4) . . . . ?
C65 C66 C67 C68 -2.9(7) . . . . ?
C65 C66 C67 C70A 175.9(4) . . . . ?
C65 C81 C88 C83 -67.1(5) . . . . ?
C65 C81 C88 C87 111.5(4) . . . . ?
C66 C65 C81 C88 -66.7(5) . . . . ?
C66 C67 C68 C69 3.5(6) . . . . ?
C66 C67 C70A C71A 54.1(5) . . . . ?
C66 C67 C70A C72A -67.0(6) . . . . ?
C66 C67 C70A C73A 175.2(4) . . . . ?
C67 C68 C69 K2 -69.6(4) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C67 C68 C69 C82 -178.7(4) . . . . ?
C68 C67 C70A C71A -127.1(5) . . . . ?
C68 C67 C70A C72A 111.7(5) . . . . ?
C68 C67 C70A C73A -6.0(6) . . . . ?
C68 C69 C82 C95 67.7(5) . . . . ?
C69 C64 C65 K2 -64.5(3) . . . . ?
C69 C64 C65 C66 4.4(6) . . . . ?
C69 C64 C65 C81 -170.8(4) . . . . ?
C69 C82 C95 C94 70.7(4) . . . . ?
C69 C82 C95 C100 -112.3(4) . . . . ?
C70A C67 C68 C69 -175.3(4) . . . . ?
C74 N4 C64 K2 -169.7(3) . . . . ?
C74 N4 C64 C65 102.0(5) . . . . ?
C74 N4 C64 C69 -80.8(4) . . . . ?
C74 C75 C76 C77 1.1(7) . . . . ?
C75 C74 C79 C78 0.7(7) . . . . ?
C75 C76 C77 C78 -0.1(8) . . . . ?
C75 C76 C77 C80 179.7(5) . . . . ?
C76 C77 C78 C79 -0.5(8) . . . . ?
C77 C78 C79 C74 0.2(9) . . . . ?
C79 C74 C75 C76 -1.4(6) . . . . ?
C80 C77 C78 C79 179.6(6) . . . . ?
C81 C65 C66 C67 174.3(4) . . . . ?
C82 C95 C100 C101 -176.0(4) . . . . ?
C83 C84 C85 C86 0.6(7) . . . . ?
C83 C84 C1E C1F 58.3(5) . . . . ?
C83 C84 C1E C1G -61.9(5) . . . . ?
C83 C84 C1E C1H 178.5(4) . . . . ?
C84 C83 C88 C81 178.6(4) . . . . ?
C84 C83 C88 C87 0.0(6) . . . . ?
C84 C85 C86 C87 0.3(7) . . . . ?
C84 C85 C86 C93 -179.3(4) . . . . ?
C85 C84 C1E C1F -124.0(4) . . . . ?
C85 C84 C1E C1G 115.7(4) . . . . ?
C85 C84 C1E C1H -3.8(6) . . . . ?
C85 C86 C87 C88 -1.2(8) . . . . ?
C86 C87 C88 C81 -177.5(5) . . . . ?
C86 C87 C88 C83 1.1(7) . . . . ?
C88 C83 C84 C85 -0.8(6) . . . . ?
C88 C83 C84 C1E 177.0(4) . . . . ?
C93 C86 C87 C88 178.4(4) . . . . ?
C94 C95 C100 C101 1.1(6) . . . . ?
C94 C103 C96A C97A 48(2) . . . . ?
C94 C103 C96A C98A 170(2) . . . . ?
C94 C103 C96A C99A -73(2) . . . . ?
C94 C103 C96 C97 28.5(9) . . . . ?
C94 C103 C96 C98 145.9(7) . . . . ?
C94 C103 C96 C99 -95.8(8) . . . . ?
C95 C94 C103 C102 7.5(5) . . . . ?
C95 C94 C103 C96A -175.1(12) . . . . ?
C95 C94 C103 C96 -174.6(5) . . . . ?
C95 C100 C101 C102 4.7(6) . . . . ?
C95 C100 C101 C104 -173.9(4) . . . . ?
C100 C101 C102 C103 -4.5(6) . . . . ?
C101 C102 C103 C94 -1.6(6) . . . . ?
C101 C102 C103 C96A -179.3(11) . . . . ?
C101 C102 C103 C96 -179.6(5) . . . . ?
C102 C103 C96A C97A -134.5(18) . . . . ?
C102 C103 C96A C98A -12(2) . . . . ?
C102 C103 C96A C99A 105(2) . . . . ?
C102 C103 C96 C97 -153.6(7) . . . . ?
C102 C103 C96 C98 -36.2(9) . . . . ?
C102 C103 C96 C99 82.1(8) . . . . ?
C103 C94 C95 C82 169.6(3) . . . . ?
C103 C94 C95 C100 -7.4(5) . . . . ?
C104 C101 C102 C103 174.1(4) . . . . ?
C109 C110 C111 C112 -2.2(9) . . . . ?
C110 C109 C114 C113 -0.1(9) . . . . ?
C110 C111 C112 C113 1.2(10) . . . . ?
C111 C112 C113 C114 0.4(11) . . . . ?
C112 C113 C114 C109 -0.9(11) . . . . ?
C114 C109 C110 C111 1.6(8) . . . . ?
C115 C109 C110 C111 -177.6(6) . . . . ?
C115 C109 C114 C113 179.1(6) . . . . ?
C116 C117 C118 C119 4.6(12) . . . . ?
C117 C116 C121 C120 2.7(10) . . . . ?
C117 C118 C119 C120 -2.3(12) . . . . ?
C118 C119 C120 C121 0.7(14) . . . . ?
C119 C120 C121 C116 -0.8(12) . . . . ?
C121 C116 C117 C118 -4.9(11) . . . . ?
C122 C116 C117 C118 174.7(7) . . . . ?
C122 C116 C121 C120 -176.8(7) . . . . ?
O7 C106 C107 O8 -61.1(9) . . . . ?
C105 O7 C106 C107 -163.7(7) . . . . ?
C108 O8 C107 C106 177.1(8) . . . . ?
C25A C22 C23 C24 -173.0(6) . . . . ?
C44A C39 C40 C41 175.2(6) . . . . ?
C45A C44A C47A K1 106.6(10) . . . . ?
C46A C44A C47A K1 -138.7(9) . . . . ?
O7A C1B C1C K2 -6(3) . . . . ?
O7A C1B C1C O8A 25(6) . . . . ?
C1A O7A C1B C1C -173(4) . . . . ?
C1C O8A C1D K2 138(5) . . . . ?
C1D O8A C1C K2 -137(5) . . . . ?
C1D O8A C1C C1B 177(4) . . . . ?
C25 C22 C23 C24 -176.1(4) . . . . ?
C44 C39 C40 C41 -179.9(5) . . . . ?
C56 C55 C57 K1 -104.8(8) . . . . ?
C58 C55 C57 K1 139.5(7) . . . . ?
C1E C84 C85 C86 -177.1(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.261 0.779 -0.049 340 74 ' '
2 0.261 0.721 0.451 340 74 ' '
3 0.239 0.221 0.451 340 74 ' '
4 0.239 0.279 0.951 340 74 ' '
5 0.125 0.493 0.056 7 0 ' '
6 0.125 0.007 0.556 7 0 ' '
7 0.375 0.993 0.056 7 0 ' '
8 0.375 0.507 0.556 7 0 ' '
9 0.761 0.779 0.549 341 75 ' '
10 0.761 0.721 1.049 341 75 ' '
11 0.739 0.221 0.049 341 74 ' '
12 0.739 0.279 0.549 341 74 ' '
13 0.625 0.493 0.444 7 0 ' '
14 0.625 0.007 0.944 8 0 ' '
15 0.875 0.993 0.444 7 0 ' '
16 0.875 0.507 0.944 8 0 ' '
