#------------------------------------------------------------------------------
#$Date: 2023-11-07 01:57:27 +0200 (Tue, 07 Nov 2023) $
#$Revision: 287448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714398.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_7714398
loop_
_publ_author_name
'Narsimhulu, Gujju'
'Samuel, Calvin'
'Sathish, Palani'
'Dasari, Sai Hemanth Kumar'
'Krishnamoorthy, Kothandam'
'Viswanathan, Baskar'
_publ_section_title
;
 Electrocatalytic Hydrogen Evolution Mediated by an Organotelluroxane
 Macrocycle Stabilized through Secondary Interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02746E
_journal_year                    2023
_chemical_formula_moiety
'C28 H29 O5 Te2, C28 H28 O5 Te2, 4(B F4), 5(C3 H3)'
_chemical_formula_sum            'C71 H72 B4 F16 O10 Te4'
_chemical_formula_weight         1942.92
_chemical_name_systematic        Macrocycle
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2022-03-21 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0516(2)
_cell_length_b                   17.0082(3)
_cell_length_c                   26.0697(4)
_cell_measurement_reflns_used    29640
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.8040
_cell_measurement_theta_min      2.0850
_cell_volume                     7503.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  21.00   0.50   15.32    --  -14.97 -94.00  30.00   68
  2  ω     10.00  71.00   0.50   15.32    --   16.22-125.00  60.00  122
  3  ω    -33.00  43.00   0.50   15.32    --   16.22 -94.00 120.00  152
  4  ω    -13.00  12.00   0.50   15.32    --  -14.97 -89.00 169.00   50
  5  ω    -44.00  40.00   0.50   15.32    --   16.22 -89.00 169.00  168
  6  ω    -54.00  -7.00   0.50   15.32    --   16.22 -77.00 150.00   94
  7  ω    -81.00 -10.00   0.50   15.32    --  -14.97 -77.00 120.00  142
  8  ω     -1.00  39.00   0.50   15.32    --   16.22  45.00 120.00   80
  9  ω    -69.00 -14.00   0.50   15.32    --  -14.97 125.00   0.00  110
 10  ω    -46.00 -12.00   0.50   15.32    --  -14.97 125.00 -60.00   68
 11  ω     -8.00  25.00   0.50   15.32    --  -14.97  89.00 -74.00   66
 12  ω    -43.00 -15.00   0.50   15.32    --  -14.97  89.00 -74.00   56
 13  ω    -17.00  29.00   0.50   15.32    --   16.22  89.00 -74.00   92
 14  ω    -12.00  81.00   0.50   15.32    --   16.22  77.00 -90.00  186
 15  ω    -38.00 -13.00   0.50   15.32    --  -14.97 125.00 -90.00   50
 16  ω    -68.00 -33.00   0.50   15.32    --  -14.97 125.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0245143000
_diffrn_orient_matrix_UB_12      0.0256881000
_diffrn_orient_matrix_UB_13      0.0163356000
_diffrn_orient_matrix_UB_21      -0.0008744000
_diffrn_orient_matrix_UB_22      0.0275895000
_diffrn_orient_matrix_UB_23      -0.0204475000
_diffrn_orient_matrix_UB_31      -0.0340102000
_diffrn_orient_matrix_UB_32      0.0178347000
_diffrn_orient_matrix_UB_33      0.0081322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.357
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0594
_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)+(0.0793P)²+35.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10861
_reflns_number_total             13201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02746e2.cif
_cod_data_source_block           vb62
_cod_original_cell_volume        7503.2(2)
_cod_database_code               7714398
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C71H71F16O10B4Te4
_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   0.780
_shelx_estimated_absorpt_t_min   0.623
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C012(H012), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01E), C01B(H01C), C01C(H01D), C01D(H01H), C01F(H01F), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C025(H025),
 C026(H026), C027(H027), C029(H029), C02H(H02Y), C02I(H9AA), C02J(H3AA),
 C02K(H4AA), C02L(H5AA), C02M(H02Z), C02N(H02), C02O(H0AA), C02R(H6AA),
 C02S(H7AA), C02U(H8AA), C02V(H1AA), C02W(H2AA)
2.c Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C028(H02M,H02N,H02O), C02B(H02P,H02Q,H02R), C02C(H02D,
 H02E,H02F), C02E(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02T(H02S,H02T,H02U),
 C02X(H02V,H02W,H02X)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.408
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Te1 Te 0.40578(2) 0.66722(3) 0.73550(2) 0.01980(12) Uani 1 1 d . . . . .
Te3 Te 0.26265(2) 0.44364(3) 0.77953(2) 0.01991(12) Uani 1 1 d . . . . .
Te2 Te 0.22644(2) 0.76277(3) 0.70561(2) 0.02039(12) Uani 1 1 d . . . . .
Te4 Te 0.09156(2) 0.54486(3) 0.74318(2) 0.02247(12) Uani 1 1 d . . . . .
F005 F 0.2132(2) 0.5792(2) 0.83056(15) 0.0311(9) Uani 1 1 d . . . . .
F006 F 0.4150(2) 0.4160(2) 0.79319(15) 0.0303(9) Uani 1 1 d . . . . .
F007 F 0.5431(2) 0.4420(2) 0.82168(17) 0.0365(10) Uani 1 1 d . . . . .
F008 F 0.2864(2) 0.6773(3) 0.79999(15) 0.0348(10) Uani 1 1 d . . . . .
F009 F -0.0553(2) 0.7837(2) 0.71496(17) 0.0375(10) Uani 1 1 d . . . . .
F00A F 0.0727(2) 0.7865(3) 0.69933(16) 0.0351(10) Uani 1 1 d . . . . .
O00B O 0.3422(2) 0.7584(3) 0.71284(17) 0.0224(10) Uani 1 1 d . . . . .
F00C F 0.2235(2) 0.5437(2) 0.58757(15) 0.0347(10) Uani 1 1 d . . . . .
F00D F 0.1544(2) 0.6189(2) 0.63912(17) 0.0356(10) Uani 1 1 d . . . . .
F00E F 0.2880(2) 0.6185(3) 0.65197(16) 0.0362(10) Uani 1 1 d . . . . .
F00F F 0.0113(2) 0.6699(2) 0.71198(18) 0.0399(11) Uani 1 1 d . . . . .
F00G F 0.4473(3) 0.5329(2) 0.83077(16) 0.0371(10) Uani 1 1 d . . . . .
F00H F 0.2188(3) 0.5100(2) 0.67209(16) 0.0382(10) Uani 1 1 d . . . . .
F00I F 0.4817(3) 0.5077(3) 0.75226(17) 0.0449(12) Uani 1 1 d . . . . .
F00J F -0.0237(3) 0.7404(3) 0.63859(17) 0.0489(12) Uani 1 1 d . . . . .
O00K O 0.1482(2) 0.4476(2) 0.76360(18) 0.0235(10) Uani 1 1 d . . . . .
O00L O 0.2767(3) 0.1269(3) 0.66208(19) 0.0312(11) Uani 1 1 d . . . . .
O00M O 0.2347(3) 1.0680(3) 0.8378(2) 0.0372(13) Uani 1 1 d . . . . .
O00N O 0.5941(3) 0.8575(3) 0.91318(18) 0.0327(12) Uani 1 1 d . . . . .
O00O O 0.2627(3) 0.3169(3) 1.00210(17) 0.0276(11) Uani 1 1 d . . . . .
O00P O 0.6167(3) 0.7104(3) 0.55889(18) 0.0309(11) Uani 1 1 d . . . . .
O00Q O -0.0888(3) 0.5185(3) 0.93640(19) 0.0355(12) Uani 1 1 d . . . . .
C00R C 0.4720(4) 0.7312(4) 0.7937(2) 0.0213(14) Uani 1 1 d . . . . .
O00S O -0.1383(3) 0.3672(4) 0.5793(2) 0.0455(14) Uani 1 1 d . . . . .
F00T F 0.1634(3) 0.7012(3) 0.8187(2) 0.0659(17) Uani 1 1 d . . . . .
O00U O 0.2121(3) 0.9236(3) 0.49148(19) 0.0382(13) Uani 1 1 d . . . . .
F00V F 0.2629(4) 0.6775(4) 0.88300(19) 0.080(2) Uani 1 1 d . . . . .
C00W C 0.0126(4) 0.4858(4) 0.6881(3) 0.0247(15) Uani 1 1 d . . . . .
C00X C 0.0270(4) 0.5378(4) 0.8061(3) 0.0248(15) Uani 1 1 d . . . . .
C00Y C 0.4791(4) 0.6817(4) 0.6778(2) 0.0221(14) Uani 1 1 d . . . . .
C00Z C 0.2630(4) 0.4038(4) 0.8549(2) 0.0212(14) Uani 1 1 d . . . . .
C010 C 0.2313(4) 0.8675(4) 0.7478(2) 0.0217(14) Uani 1 1 d . . . . .
C011 C -0.0217(4) 0.4150(4) 0.6999(3) 0.0276(15) Uani 1 1 d . . . . .
H011 H -0.010140 0.393092 0.732634 0.033 Uiso 1 1 calc R . . . .
C012 C 0.2206(4) 0.3221(4) 0.6959(3) 0.0287(16) Uani 1 1 d . . . . .
H012 H 0.187474 0.362000 0.681700 0.034 Uiso 1 1 calc R . . . .
C013 C 0.5180(4) 0.7942(4) 0.7824(3) 0.0252(15) Uani 1 1 d . . . . .
H01A H 0.483862 0.829761 0.760788 0.030 Uiso 1 1 calc R . . . .
H01B H 0.556527 0.774208 0.761228 0.030 Uiso 1 1 calc R . . . .
C014 C 0.2740(4) 0.1929(4) 0.6919(3) 0.0251(15) Uani 1 1 d . . . . .
C015 C 0.2753(4) 0.8707(4) 0.7957(3) 0.0334(17) Uani 1 1 d . . . . .
H015 H 0.304201 0.827270 0.808847 0.040 Uiso 1 1 calc R . . . .
C016 C 0.4673(4) 0.7123(4) 0.8453(3) 0.0271(15) Uani 1 1 d . . . . .
H016 H 0.435969 0.670348 0.853290 0.033 Uiso 1 1 calc R . . . .
C017 C 0.3149(4) 0.2017(4) 0.7410(3) 0.0262(15) Uani 1 1 d . . . . .
H017 H 0.345840 0.160838 0.756022 0.031 Uiso 1 1 calc R . . . .
C018 C 0.2316(4) 1.0050(4) 0.8055(3) 0.0277(16) Uani 1 1 d . . . . .
C019 C -0.0726(4) 0.3777(4) 0.6631(3) 0.0311(16) Uani 1 1 d . . . . .
H019 H -0.095661 0.330455 0.671108 0.037 Uiso 1 1 calc R . . . .
C01A C 0.0257(4) 0.4675(4) 0.8341(3) 0.0276(15) Uani 1 1 d . . . . .
H01E H 0.051401 0.423275 0.823396 0.033 Uiso 1 1 calc R . . . .
C01B C 0.4811(4) 0.7526(4) 0.6501(2) 0.0223(14) Uani 1 1 d . . . . .
H01C H 0.450355 0.794900 0.658372 0.027 Uiso 1 1 calc R . . . .
C01C C 0.1870(4) 0.9332(4) 0.7285(3) 0.0252(15) Uani 1 1 d . . . . .
H01D H 0.157860 0.930894 0.695985 0.030 Uiso 1 1 calc R . . . .
C01D C 0.3157(4) 0.4341(4) 0.8938(2) 0.0240(15) Uani 1 1 d . . . . .
H01H H 0.350516 0.473426 0.886308 0.029 Uiso 1 1 calc R . . . .
C01E C 0.2644(4) 0.3320(4) 0.7442(3) 0.0245(15) Uani 1 1 d . . . . .
C01F C 0.5724(4) 0.6268(4) 0.6255(3) 0.0259(15) Uani 1 1 d . . . . .
H01F H 0.603438 0.584765 0.617306 0.031 Uiso 1 1 calc R . . . .
C01G C 0.1864(4) 1.0010(4) 0.7575(3) 0.0269(16) Uani 1 1 d . . . . .
H01G H 0.155854 1.043796 0.744912 0.032 Uiso 1 1 calc R . . . .
C01H C 0.2192(4) 0.8145(4) 0.6333(2) 0.0234(14) Uani 1 1 d . . . . .
C01I C 0.5550(4) 0.8186(4) 0.8720(3) 0.0285(16) Uani 1 1 d . . . . .
C01J C 0.5587(4) 0.8388(4) 0.8212(3) 0.0288(16) Uani 1 1 d . . . . .
H01J H 0.588257 0.881991 0.813069 0.035 Uiso 1 1 calc R . . . .
C01K C 0.2752(4) 0.8724(4) 0.6237(3) 0.0248(15) Uani 1 1 d . . . . .
H01K H 0.314639 0.887311 0.649751 0.030 Uiso 1 1 calc R . . . .
C01L C 0.3094(4) 0.2723(4) 0.7676(3) 0.0224(14) Uani 1 1 d . . . . .
H01L H 0.335925 0.278737 0.800658 0.027 Uiso 1 1 calc R . . . .
C01M C 0.2265(4) 0.2532(4) 0.6693(3) 0.0285(16) Uani 1 1 d . . . . .
H01M H 0.198997 0.246831 0.636472 0.034 Uiso 1 1 calc R . . . .
C01N C 0.2093(4) 0.3209(4) 0.9153(3) 0.0267(15) Uani 1 1 d . . . . .
H01N H 0.172034 0.284297 0.923010 0.032 Uiso 1 1 calc R . . . .
C01O C 0.5086(4) 0.7553(4) 0.8845(3) 0.0285(16) Uani 1 1 d . . . . .
H01O H 0.505613 0.742348 0.918833 0.034 Uiso 1 1 calc R . . . .
C01P C 0.2088(4) 0.3458(4) 0.8658(3) 0.0236(14) Uani 1 1 d . . . . .
H01P H 0.173043 0.324825 0.839526 0.028 Uiso 1 1 calc R . . . .
C01Q C 0.5274(4) 0.7601(4) 0.6115(3) 0.0245(15) Uani 1 1 d . . . . .
H01Q H 0.528485 0.807407 0.593720 0.029 Uiso 1 1 calc R . . . .
C01R C -0.0039(4) 0.5183(5) 0.6393(3) 0.0330(17) Uani 1 1 d . . . . .
H01R H 0.019736 0.565428 0.631622 0.040 Uiso 1 1 calc R . . . .
C01S C 0.2711(4) 0.9062(4) 0.5761(3) 0.0274(15) Uani 1 1 d . . . . .
H01S H 0.308214 0.943934 0.569769 0.033 Uiso 1 1 calc R . . . .
C01T C 0.4803(5) 0.5496(5) 0.9587(3) 0.043(2) Uani 1 1 d . . . . .
H01T H 0.466746 0.583067 0.930738 0.051 Uiso 1 1 calc R . . . .
C01U C 0.3181(4) 0.4076(4) 0.9436(3) 0.0250(15) Uani 1 1 d . . . . .
H01U H 0.354604 0.428021 0.969688 0.030 Uiso 1 1 calc R . . . .
C01V C 0.1621(4) 0.7920(4) 0.5936(3) 0.0268(15) Uani 1 1 d . . . . .
H01V H 0.126314 0.752768 0.599661 0.032 Uiso 1 1 calc R . . . .
C01W C 0.2646(4) 0.3491(4) 0.9547(2) 0.0224(14) Uani 1 1 d . . . . .
C01X C -0.0133(4) 0.4634(4) 0.8771(3) 0.0283(16) Uani 1 1 d . . . . .
H01X H -0.013569 0.416495 0.895466 0.034 Uiso 1 1 calc R . . . .
C01Y C -0.0114(4) 0.6034(4) 0.8228(3) 0.0309(16) Uani 1 1 d . . . . .
H01Y H -0.009770 0.650690 0.805007 0.037 Uiso 1 1 calc R . . . .
C01Z C 0.5252(4) 0.6194(4) 0.6652(3) 0.0252(15) Uani 1 1 d . . . . .
H01Z H 0.524674 0.572347 0.683275 0.030 Uiso 1 1 calc R . . . .
C020 C 0.1784(4) 1.1299(4) 0.8247(3) 0.0354(18) Uani 1 1 d . . . . .
H02A H 0.190968 1.156594 0.794287 0.053 Uiso 1 1 calc GR . . . .
H02B H 0.180353 1.166512 0.852820 0.053 Uiso 1 1 calc GR . . . .
H02C H 0.126262 1.107905 0.818115 0.053 Uiso 1 1 calc GR . . . .
C021 C -0.0560(4) 0.4806(5) 0.6017(3) 0.0344(17) Uani 1 1 d . . . . .
H021 H -0.067765 0.502552 0.568974 0.041 Uiso 1 1 calc R . . . .
C022 C -0.0524(4) 0.5289(4) 0.8934(3) 0.0281(16) Uani 1 1 d . . . . .
C023 C 0.5733(4) 0.6968(4) 0.5983(3) 0.0243(15) Uani 1 1 d . . . . .
C024 C -0.0902(4) 0.4091(5) 0.6140(3) 0.0345(18) Uani 1 1 d . . . . .
C025 C 0.2758(5) 0.9408(4) 0.8244(3) 0.0369(18) Uani 1 1 d . . . . .
H025 H 0.306205 0.943978 0.856493 0.044 Uiso 1 1 calc R . . . .
C026 C 0.1570(4) 0.8263(5) 0.5454(3) 0.0335(17) Uani 1 1 d . . . . .
H026 H 0.118000 0.811019 0.519158 0.040 Uiso 1 1 calc R . . . .
C027 C -0.0523(4) 0.5991(4) 0.8658(3) 0.0298(16) Uani 1 1 d . . . . .
H027 H -0.079344 0.642702 0.875993 0.036 Uiso 1 1 calc R . . . .
C028 C 0.3384(4) 0.0712(4) 0.6778(3) 0.0330(17) Uani 1 1 d . . . . .
H02M H 0.337463 0.030101 0.652491 0.050 Uiso 1 1 calc GR . . . .
H02N H 0.330314 0.048927 0.710599 0.050 Uiso 1 1 calc GR . . . .
H02O H 0.388659 0.097321 0.680869 0.050 Uiso 1 1 calc GR . . . .
C029 C 0.5421(4) 0.4324(5) 0.9936(3) 0.0393(19) Uani 1 1 d . . . . .
H029 H 0.570309 0.386607 0.989257 0.047 Uiso 1 1 calc R . . . .
C02A C 0.2118(4) 0.8849(4) 0.5366(3) 0.0298(16) Uani 1 1 d . . . . .
C02B C 0.3278(4) 0.3344(5) 1.0411(3) 0.0372(18) Uani 1 1 d . . . . .
H02P H 0.376403 0.318197 1.029229 0.056 Uiso 1 1 calc GR . . . .
H02Q H 0.320946 0.306730 1.072352 0.056 Uiso 1 1 calc GR . . . .
H02R H 0.329472 0.389933 1.047762 0.056 Uiso 1 1 calc GR . . . .
C02C C 0.6434(4) 0.9226(5) 0.9028(3) 0.0380(18) Uani 1 1 d . . . . .
H02D H 0.683022 0.904992 0.882236 0.057 Uiso 1 1 calc GR . . . .
H02E H 0.668545 0.943695 0.934832 0.057 Uiso 1 1 calc GR . . . .
H02F H 0.611710 0.962568 0.884397 0.057 Uiso 1 1 calc GR . . . .
B02D B 0.0003(4) 0.7461(5) 0.6907(3) 0.0267(17) Uani 1 1 d . . . . .
C02E C 0.6625(4) 0.6460(5) 0.5428(3) 0.0366(18) Uani 1 1 d . . . . .
H02G H 0.692708 0.663511 0.516213 0.055 Uiso 1 1 calc GR . . . .
H02H H 0.627687 0.604339 0.529541 0.055 Uiso 1 1 calc GR . . . .
H02I H 0.697564 0.627077 0.571750 0.055 Uiso 1 1 calc GR . . . .
B02F B 0.4744(4) 0.4755(5) 0.8004(3) 0.0249(17) Uani 1 1 d . . . . .
C02G C 0.1471(4) 0.9116(5) 0.4512(3) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.153092 0.945859 0.422630 0.063 Uiso 1 1 calc GR . . . .
H02K H 0.098242 0.923060 0.464339 0.063 Uiso 1 1 calc GR . . . .
H02L H 0.146943 0.857947 0.439759 0.063 Uiso 1 1 calc GR . . . .
C02H C -0.1230(5) 0.6241(5) 0.4370(3) 0.043(2) Uani 1 1 d . . . . .
H02Y H -0.151847 0.593468 0.411846 0.052 Uiso 1 1 calc R . . . .
C02I C 0.5228(4) 0.4818(5) 0.9525(3) 0.0390(19) Uani 1 1 d . . . . .
H9AA H 0.538338 0.469764 0.920428 0.047 Uiso 1 1 calc R . . . .
C02J C 0.4129(5) 0.9147(5) 1.0085(3) 0.042(2) Uani 1 1 d . . . . .
H3AA H 0.440977 0.960657 1.017339 0.050 Uiso 1 1 calc R . . . .
C02K C 0.3835(4) 0.8706(5) 1.0461(3) 0.0337(17) Uani 1 1 d . . . . .
H4AA H 0.390600 0.887430 1.080284 0.040 Uiso 1 1 calc R . . . .
C02L C 0.3592(5) 0.8216(6) 0.9444(3) 0.046(2) Uani 1 1 d . . . . .
H5AA H 0.350006 0.805674 0.910065 0.055 Uiso 1 1 calc R . . . .
C02M C -0.0677(5) 0.6774(5) 0.4235(3) 0.044(2) Uani 1 1 d . . . . .
H02Z H -0.058972 0.682271 0.389132 0.053 Uiso 1 1 calc R . . . .
C02N C -0.0919(5) 0.6602(5) 0.5253(3) 0.042(2) Uani 1 1 d . . . . .
H02 H -0.099724 0.653223 0.559675 0.050 Uiso 1 1 calc R . . . .
C02O C -0.1345(5) 0.6170(5) 0.4870(3) 0.048(2) Uani 1 1 d . . . . .
H0AA H -0.172434 0.581898 0.495844 0.058 Uiso 1 1 calc R . . . .
B02P B 0.2210(5) 0.5717(5) 0.6366(3) 0.0318(19) Uani 1 1 d . . . . .
B02Q B 0.2320(5) 0.6593(5) 0.8350(3) 0.0302(18) Uani 1 1 d . . . . .
C02R C 0.3436(4) 0.8018(5) 1.0331(3) 0.0398(19) Uani 1 1 d . . . . .
H6AA H 0.324464 0.771848 1.058693 0.048 Uiso 1 1 calc R . . . .
C02S C 0.3319(5) 0.7770(5) 0.9823(3) 0.042(2) Uani 1 1 d . . . . .
H7AA H 0.305521 0.730022 0.973833 0.050 Uiso 1 1 calc R . . . .
C02T C -0.1357(5) 0.5813(5) 0.9520(3) 0.044(2) Uani 1 1 d . . . . .
H02S H -0.176556 0.593796 0.924493 0.066 Uiso 1 1 calc GR . . . .
H02T H -0.103048 0.626710 0.960042 0.066 Uiso 1 1 calc GR . . . .
H02U H -0.159289 0.565817 0.982072 0.066 Uiso 1 1 calc GR . . . .
C02U C 0.4004(5) 0.8900(6) 0.9573(3) 0.047(2) Uani 1 1 d . . . . .
H8AA H 0.419864 0.919721 0.931743 0.057 Uiso 1 1 calc R . . . .
C02V C -0.0255(5) 0.7232(6) 0.4609(3) 0.051(2) Uani 1 1 d . . . . .
H1AA H 0.010682 0.760100 0.451919 0.061 Uiso 1 1 calc R . . . .
C02W C -0.0378(5) 0.7134(5) 0.5122(3) 0.045(2) Uani 1 1 d . . . . .
H2AA H -0.009056 0.743249 0.537863 0.054 Uiso 1 1 calc R . . . .
C02X C -0.1567(6) 0.3955(6) 0.5281(4) 0.061(3) Uani 1 1 d . . . . .
H02V H -0.190603 0.358593 0.508270 0.091 Uiso 1 1 calc GR . . . .
H02W H -0.108813 0.401733 0.512557 0.091 Uiso 1 1 calc GR . . . .
H02X H -0.183020 0.445298 0.528679 0.091 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 '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
O00B Te1 C00R 92.1(2) . . ?
O00B Te1 C00Y 92.8(2) . . ?
C00R Te1 C00Y 98.3(2) . . ?
O00K Te3 C00Z 95.7(2) . . ?
O00K Te3 C01E 90.3(2) . . ?
C00Z Te3 C01E 96.9(3) . . ?
O00B Te2 C010 90.4(2) . . ?
O00B Te2 C01H 92.9(2) . . ?
C01H Te2 C010 96.4(3) . . ?
O00K Te4 C00W 92.0(2) . . ?
O00K Te4 C00X 91.6(2) . . ?
C00X Te4 C00W 98.9(2) . . ?
Te1 O00B Te2 125.2(2) . . ?
Te3 O00K Te4 122.4(2) . . ?
C014 O00L C028 116.9(5) . . ?
C018 O00M C020 117.1(6) . . ?
C01I O00N C02C 117.9(6) . . ?
C01W O00O C02B 117.2(5) . . ?
C023 O00P C02E 117.2(5) . . ?
C022 O00Q C02T 117.9(6) . . ?
C013 C00R Te1 121.3(5) . . ?
C013 C00R C016 119.1(6) . . ?
C016 C00R Te1 119.5(5) . . ?
C024 O00S C02X 119.9(7) . . ?
C02A O00U C02G 118.7(6) . . ?
C011 C00W Te4 121.0(5) . . ?
C01R C00W Te4 118.6(5) . . ?
C01R C00W C011 120.4(7) . . ?
C01A C00X Te4 120.0(5) . . ?
C01Y C00X Te4 120.9(5) . . ?
C01Y C00X C01A 119.0(6) . . ?
C01B C00Y Te1 121.7(5) . . ?
C01Z C00Y Te1 119.4(5) . . ?
C01Z C00Y C01B 118.9(6) . . ?
C01D C00Z Te3 120.2(5) . . ?
C01D C00Z C01P 120.1(6) . . ?
C01P C00Z Te3 119.7(5) . . ?
C015 C010 Te2 119.6(5) . . ?
C015 C010 C01C 120.1(6) . . ?
C01C C010 Te2 120.3(5) . . ?
C00W C011 H011 120.2 . . ?
C019 C011 C00W 119.6(7) . . ?
C019 C011 H011 120.2 . . ?
C01E C012 H012 120.1 . . ?
C01M C012 H012 120.1 . . ?
C01M C012 C01E 119.7(7) . . ?
C00R C013 H01A 107.0 . . ?
C00R C013 H01B 107.0 . . ?
C00R C013 C01J 121.1(6) . . ?
H01A C013 H01B 106.8 . . ?
C01J C013 H01A 107.0 . . ?
C01J C013 H01B 107.0 . . ?
O00L C014 C017 124.3(6) . . ?
O00L C014 C01M 115.0(6) . . ?
C017 C014 C01M 120.7(6) . . ?
C010 C015 H015 120.5 . . ?
C010 C015 C025 118.9(7) . . ?
C025 C015 H015 120.5 . . ?
C00R C016 H016 119.7 . . ?
C01O C016 C00R 120.5(7) . . ?
C01O C016 H016 119.7 . . ?
C014 C017 H017 120.2 . . ?
C014 C017 C01L 119.6(6) . . ?
C01L C017 H017 120.2 . . ?
O00M C018 C01G 124.9(6) . . ?
O00M C018 C025 115.1(6) . . ?
C025 C018 C01G 120.0(6) . . ?
C011 C019 H019 119.4 . . ?
C011 C019 C024 121.1(7) . . ?
C024 C019 H019 119.4 . . ?
C00X C01A H01E 119.7 . . ?
C01X C01A C00X 120.5(7) . . ?
C01X C01A H01E 119.7 . . ?
C00Y C01B H01C 119.6 . . ?
C01Q C01B C00Y 120.8(6) . . ?
C01Q C01B H01C 119.6 . . ?
C010 C01C H01D 119.7 . . ?
C01G C01C C010 120.6(6) . . ?
C01G C01C H01D 119.7 . . ?
C00Z C01D H01H 119.4 . . ?
C01U C01D C00Z 121.2(6) . . ?
C01U C01D H01H 119.4 . . ?
C012 C01E Te3 117.9(5) . . ?
C01L C01E Te3 120.6(5) . . ?
C01L C01E C012 121.4(6) . . ?
C01Z C01F H01F 120.0 . . ?
C023 C01F H01F 120.0 . . ?
C023 C01F C01Z 120.1(6) . . ?
C018 C01G H01G 120.2 . . ?
C01C C01G C018 119.5(6) . . ?
C01C C01G H01G 120.2 . . ?
C01K C01H Te2 119.4(5) . . ?
C01V C01H Te2 121.4(5) . . ?
C01V C01H C01K 119.2(6) . . ?
O00N C01I C01J 124.1(7) . . ?
O00N C01I C01O 115.3(6) . . ?
C01J C01I C01O 120.6(7) . . ?
C013 C01J H01J 120.4 . . ?
C01I C01J C013 119.3(7) . . ?
C01I C01J H01J 120.4 . . ?
C01H C01K H01K 120.2 . . ?
C01S C01K C01H 119.7(6) . . ?
C01S C01K H01K 120.2 . . ?
C017 C01L H01L 120.5 . . ?
C01E C01L C017 119.0(6) . . ?
C01E C01L H01L 120.5 . . ?
C012 C01M C014 119.4(6) . . ?
C012 C01M H01M 120.3 . . ?
C014 C01M H01M 120.3 . . ?
C01P C01N H01N 119.3 . . ?
C01P C01N C01W 121.3(6) . . ?
C01W C01N H01N 119.3 . . ?
C016 C01O C01I 119.3(7) . . ?
C016 C01O H01O 120.3 . . ?
C01I C01O H01O 120.3 . . ?
C00Z C01P H01P 120.5 . . ?
C01N C01P C00Z 119.0(6) . . ?
C01N C01P H01P 120.5 . . ?
C01B C01Q H01Q 119.9 . . ?
C01B C01Q C023 120.3(6) . . ?
C023 C01Q H01Q 119.9 . . ?
C00W C01R H01R 119.9 . . ?
C00W C01R C021 120.2(7) . . ?
C021 C01R H01R 119.9 . . ?
C01K C01S H01S 119.6 . . ?
C01K C01S C02A 120.9(7) . . ?
C02A C01S H01S 119.6 . . ?
C029 C01T H01T 120.1 3_667 . ?
C029 C01T C02I 119.8(7) 3_667 . ?
C02I C01T H01T 120.1 . . ?
C01D C01U H01U 120.5 . . ?
C01D C01U C01W 119.0(6) . . ?
C01W C01U H01U 120.5 . . ?
C01H C01V H01V 119.2 . . ?
C026 C01V C01H 121.6(7) . . ?
C026 C01V H01V 119.2 . . ?
O00O C01W C01N 116.3(6) . . ?
O00O C01W C01U 124.3(6) . . ?
C01N C01W C01U 119.4(6) . . ?
C01A C01X H01X 119.8 . . ?
C01A C01X C022 120.5(7) . . ?
C022 C01X H01X 119.8 . . ?
C00X C01Y H01Y 119.6 . . ?
C00X C01Y C027 120.7(7) . . ?
C027 C01Y H01Y 119.6 . . ?
C00Y C01Z C01F 120.4(6) . . ?
C00Y C01Z H01Z 119.8 . . ?
C01F C01Z H01Z 119.8 . . ?
O00M C020 H02A 109.5 . . ?
O00M C020 H02B 109.5 . . ?
O00M C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01R C021 H021 120.5 . . ?
C01R C021 C024 119.0(7) . . ?
C024 C021 H021 120.5 . . ?
O00Q C022 C01X 115.6(6) . . ?
O00Q C022 C027 124.7(6) . . ?
C01X C022 C027 119.7(6) . . ?
O00P C023 C01F 125.1(6) . . ?
O00P C023 C01Q 115.4(6) . . ?
C01F C023 C01Q 119.5(6) . . ?
O00S C024 C019 117.5(7) . . ?
O00S C024 C021 122.7(7) . . ?
C019 C024 C021 119.7(7) . . ?
C015 C025 H025 119.6 . . ?
C018 C025 C015 120.8(7) . . ?
C018 C025 H025 119.6 . . ?
C01V C026 H026 120.7 . . ?
C01V C026 C02A 118.7(7) . . ?
C02A C026 H026 120.7 . . ?
C01Y C027 C022 119.6(6) . . ?
C01Y C027 H027 120.2 . . ?
C022 C027 H027 120.2 . . ?
O00L C028 H02M 109.5 . . ?
O00L C028 H02N 109.5 . . ?
O00L C028 H02O 109.5 . . ?
H02M C028 H02N 109.5 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
C01T C029 H029 119.9 3_667 . ?
C02I C029 C01T 120.3(8) . 3_667 ?
C02I C029 H029 119.9 . . ?
O00U C02A C01S 115.8(7) . . ?
O00U C02A C026 124.2(7) . . ?
C01S C02A C026 120.0(6) . . ?
O00O C02B H02P 109.5 . . ?
O00O C02B H02Q 109.5 . . ?
O00O C02B H02R 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
O00N C02C H02D 109.5 . . ?
O00N C02C H02E 109.5 . . ?
O00N C02C H02F 109.5 . . ?
H02D C02C H02E 109.5 . . ?
H02D C02C H02F 109.5 . . ?
H02E C02C H02F 109.5 . . ?
F009 B02D F00A 110.0(6) . . ?
F009 B02D F00F 108.3(6) . . ?
F009 B02D F00J 110.6(6) . . ?
F00A B02D F00F 108.3(6) . . ?
F00J B02D F00A 110.0(6) . . ?
F00J B02D F00F 109.5(6) . . ?
O00P C02E H02G 109.5 . . ?
O00P C02E H02H 109.5 . . ?
O00P C02E H02I 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
F007 B02F F006 108.6(6) . . ?
F007 B02F F00G 113.4(6) . . ?
F007 B02F F00I 111.5(6) . . ?
F00G B02F F006 107.2(5) . . ?
F00G B02F F00I 108.3(6) . . ?
F00I B02F F006 107.6(6) . . ?
O00U C02G H02J 109.5 . . ?
O00U C02G H02K 109.5 . . ?
O00U C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C02M C02H H02Y 120.3 . . ?
C02O C02H H02Y 120.3 . . ?
C02O C02H C02M 119.3(8) . . ?
C01T C02I H9AA 120.0 . . ?
C029 C02I C01T 120.0(7) . . ?
C029 C02I H9AA 120.0 . . ?
C02K C02J H3AA 120.3 . . ?
C02K C02J C02U 119.5(8) . . ?
C02U C02J H3AA 120.3 . . ?
C02J C02K H4AA 119.9 . . ?
C02R C02K C02J 120.1(8) . . ?
C02R C02K H4AA 119.9 . . ?
C02S C02L H5AA 120.1 . . ?
C02S C02L C02U 119.9(8) . . ?
C02U C02L H5AA 120.1 . . ?
C02H C02M H02Z 119.9 . . ?
C02V C02M C02H 120.2(8) . . ?
C02V C02M H02Z 119.9 . . ?
C02O C02N H02 120.4 . . ?
C02W C02N H02 120.4 . . ?
C02W C02N C02O 119.1(8) . . ?
C02H C02O C02N 121.9(9) . . ?
C02H C02O H0AA 119.1 . . ?
C02N C02O H0AA 119.1 . . ?
F00C B02P F00D 111.2(6) . . ?
F00C B02P F00E 110.1(6) . . ?
F00C B02P F00H 111.2(7) . . ?
F00D B02P F00E 107.3(7) . . ?
F00D B02P F00H 108.1(6) . . ?
F00H B02P F00E 108.8(6) . . ?
F005 B02Q F008 108.6(6) . . ?
F00T B02Q F005 107.3(6) . . ?
F00T B02Q F008 106.6(6) . . ?
F00V B02Q F005 111.3(7) . . ?
F00V B02Q F008 109.9(6) . . ?
F00V B02Q F00T 112.9(7) . . ?
C02K C02R H6AA 119.8 . . ?
C02K C02R C02S 120.3(8) . . ?
C02S C02R H6AA 119.8 . . ?
C02L C02S C02R 120.0(8) . . ?
C02L C02S H7AA 120.0 . . ?
C02R C02S H7AA 120.0 . . ?
O00Q C02T H02S 109.5 . . ?
O00Q C02T H02T 109.5 . . ?
O00Q C02T H02U 109.5 . . ?
H02S C02T H02T 109.5 . . ?
H02S C02T H02U 109.5 . . ?
H02T C02T H02U 109.5 . . ?
C02J C02U H8AA 119.9 . . ?
C02L C02U C02J 120.2(8) . . ?
C02L C02U H8AA 119.9 . . ?
C02M C02V H1AA 120.5 . . ?
C02M C02V C02W 119.0(9) . . ?
C02W C02V H1AA 120.5 . . ?
C02N C02W C02V 120.5(8) . . ?
C02N C02W H2AA 119.8 . . ?
C02V C02W H2AA 119.8 . . ?
O00S C02X H02V 109.5 . . ?
O00S C02X H02W 109.5 . . ?
O00S C02X H02X 109.5 . . ?
H02V C02X H02W 109.5 . . ?
H02V C02X H02X 109.5 . . ?
H02W C02X H02X 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
Te1 O00B 1.943(4) . ?
Te1 C00R 2.083(7) . ?
Te1 C00Y 2.085(6) . ?
Te3 O00K 1.946(4) . ?
Te3 C00Z 2.077(6) . ?
Te3 C01E 2.112(7) . ?
Te2 O00B 1.961(4) . ?
Te2 C010 2.090(7) . ?
Te2 C01H 2.070(6) . ?
Te4 O00K 1.957(4) . ?
Te4 C00W 2.100(7) . ?
Te4 C00X 2.088(7) . ?
F005 B02Q 1.402(9) . ?
F006 B02F 1.427(9) . ?
F007 B02F 1.359(8) . ?
F008 B02Q 1.413(9) . ?
F009 B02D 1.364(9) . ?
F00A B02D 1.407(9) . ?
F00C B02P 1.371(9) . ?
F00D B02P 1.399(9) . ?
F00E B02P 1.410(9) . ?
F00F B02D 1.413(9) . ?
F00G B02F 1.374(9) . ?
F00H B02P 1.402(10) . ?
F00I B02F 1.388(9) . ?
F00J B02D 1.373(9) . ?
O00L C014 1.370(8) . ?
O00L C028 1.438(8) . ?
O00M C018 1.359(8) . ?
O00M C020 1.437(8) . ?
O00N C01I 1.363(8) . ?
O00N C02C 1.436(8) . ?
O00O C01W 1.355(8) . ?
O00O C02B 1.442(8) . ?
O00P C023 1.357(8) . ?
O00P C02E 1.438(9) . ?
O00Q C022 1.356(8) . ?
O00Q C02T 1.425(9) . ?
C00R C013 1.381(9) . ?
C00R C016 1.394(9) . ?
O00S C024 1.347(9) . ?
O00S C02X 1.417(10) . ?
F00T B02Q 1.390(10) . ?
O00U C02A 1.349(8) . ?
O00U C02G 1.445(9) . ?
F00V B02Q 1.333(10) . ?
C00W C011 1.390(10) . ?
C00W C01R 1.383(10) . ?
C00X C01A 1.403(9) . ?
C00X C01Y 1.389(9) . ?
C00Y C01B 1.409(9) . ?
C00Y C01Z 1.383(9) . ?
C00Z C01D 1.372(9) . ?
C00Z C01P 1.404(9) . ?
C010 C015 1.375(9) . ?
C010 C01C 1.408(9) . ?
C011 H011 0.9300 . ?
C011 C019 1.368(10) . ?
C012 H012 0.9300 . ?
C012 C01E 1.394(10) . ?
C012 C01M 1.371(10) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C01J 1.382(10) . ?
C014 C017 1.388(9) . ?
C014 C01M 1.392(10) . ?
C015 H015 0.9300 . ?
C015 C025 1.408(10) . ?
C016 H016 0.9300 . ?
C016 C01O 1.378(10) . ?
C017 H017 0.9300 . ?
C017 C01L 1.395(9) . ?
C018 C01G 1.390(9) . ?
C018 C025 1.382(10) . ?
C019 H019 0.9300 . ?
C019 C024 1.385(10) . ?
C01A H01E 0.9300 . ?
C01A C01X 1.375(9) . ?
C01B H01C 0.9300 . ?
C01B C01Q 1.361(9) . ?
C01C H01D 0.9300 . ?
C01C C01G 1.379(9) . ?
C01D H01H 0.9300 . ?
C01D C01U 1.371(9) . ?
C01E C01L 1.370(9) . ?
C01F H01F 0.9300 . ?
C01F C01Z 1.392(9) . ?
C01F C023 1.388(10) . ?
C01G H01G 0.9300 . ?
C01H C01K 1.416(9) . ?
C01H C01V 1.384(9) . ?
C01I C01J 1.379(10) . ?
C01I C01O 1.397(10) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01S 1.361(10) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01P 1.357(9) . ?
C01N C01W 1.392(9) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.398(9) . ?
C01R H01R 0.9300 . ?
C01R C021 1.396(10) . ?
C01S H01S 0.9300 . ?
C01S C02A 1.400(10) . ?
C01T H01T 0.9300 . ?
C01T C029 1.381(11) 3_667 ?
C01T C02I 1.383(12) . ?
C01U H01U 0.9300 . ?
C01U C01W 1.403(9) . ?
C01V H01V 0.9300 . ?
C01V C026 1.381(10) . ?
C01X H01X 0.9300 . ?
C01X C022 1.392(10) . ?
C01Y H01Y 0.9300 . ?
C01Y C027 1.394(10) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9300 . ?
C021 C024 1.404(11) . ?
C022 C027 1.394(10) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02A 1.404(10) . ?
C027 H027 0.9300 . ?
C028 H02M 0.9600 . ?
C028 H02N 0.9600 . ?
C028 H02O 0.9600 . ?
C029 H029 0.9300 . ?
C029 C02I 1.369(11) . ?
C02B H02P 0.9600 . ?
C02B H02Q 0.9600 . ?
C02B H02R 0.9600 . ?
C02C H02D 0.9600 . ?
C02C H02E 0.9600 . ?
C02C H02F 0.9600 . ?
C02E H02G 0.9600 . ?
C02E H02H 0.9600 . ?
C02E H02I 0.9600 . ?
C02G H02J 0.9600 . ?
C02G H02K 0.9600 . ?
C02G H02L 0.9600 . ?
C02H H02Y 0.9300 . ?
C02H C02M 1.384(12) . ?
C02H C02O 1.347(12) . ?
C02I H9AA 0.9300 . ?
C02J H3AA 0.9300 . ?
C02J C02K 1.375(11) . ?
C02J C02U 1.390(12) . ?
C02K H4AA 0.9300 . ?
C02K C02R 1.375(11) . ?
C02L H5AA 0.9300 . ?
C02L C02S 1.372(12) . ?
C02L C02U 1.380(13) . ?
C02M H02Z 0.9300 . ?
C02M C02V 1.380(12) . ?
C02N H02 0.9300 . ?
C02N C02O 1.373(12) . ?
C02N C02W 1.364(12) . ?
C02O H0AA 0.9300 . ?
C02R H6AA 0.9300 . ?
C02R C02S 1.381(11) . ?
C02S H7AA 0.9300 . ?
C02T H02S 0.9600 . ?
C02T H02T 0.9600 . ?
C02T H02U 0.9600 . ?
C02U H8AA 0.9300 . ?
C02V H1AA 0.9300 . ?
C02V C02W 1.390(12) . ?
C02W H2AA 0.9300 . ?
C02X H02V 0.9600 . ?
C02X H02W 0.9600 . ?
C02X H02X 0.9600 . ?
