#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:04:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718534.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_7718534
loop_
_publ_author_name
'Parmar, Vijay S.'
'Gransbury, Gemma K.'
'Corner, Sophie C.'
'Chou, Wei-Hao'
'Hill, Stephen'
'Winpenny, Richard E. P.'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 Direct characterisation of mJ = ±15/2
 ground state in octahedral Dy(III) single-molecule magnets.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7616
_journal_page_last               7620
_journal_paper_doi               10.1039/d5dt00862j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C84 H90 Cl O5 Y, 3(C4 H8 O)'
_chemical_formula_sum            'C96 H114 Cl O8 Y'
_chemical_formula_weight         1520.23
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-28 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.0730(10)
_cell_angle_beta                 91.5630(10)
_cell_angle_gamma                94.2090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.06710(10)
_cell_length_b                   15.4384(2)
_cell_length_c                   23.3235(2)
_cell_measurement_reflns_used    38255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.4720
_cell_measurement_theta_min      1.9320
_cell_volume                     4198.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -12.00   0.50    0.50    --  -45.10 -63.00-125.17  118
  2  ω   -100.00 -73.00   0.50    0.50    --  -45.10 -68.00 -29.41   54
  3  ω   -134.00-104.00   0.50    0.50    --  -45.10 -68.00 -29.41   60
  4  ω   -134.00  44.00   0.50    0.50    --  -45.10  13.00  97.53  356
  5  ω    -83.00  27.00   0.50    0.50    --  -45.10  73.00  64.64  220
  6  ω    -64.00 -37.00   0.50    0.50    --  -45.10 -68.00 -29.41   54
  7  ω    -67.00  32.00   0.50    0.50    --  -45.10  54.00 169.58  198
  8  ω   -103.00 -76.00   0.50    0.50    -- -110.00  76.00  90.00   54
  9  ω   -133.00-106.00   0.50    0.50    -- -110.00  76.00  90.00   54
 10  ω    -61.00 -34.00   0.50    0.50    -- -110.00  76.00 150.00   54
 11  ω   -136.00 -22.00   0.50    0.50    -- -110.00  76.00 120.00  228
 12  ω   -129.00-103.00   0.50    0.50    -- -110.00  76.00-150.00   52
 13  ω   -140.00 -94.00   0.50    0.50    -- -110.00 -76.00  90.00   92
 14  ω   -149.00 -21.00   0.50    0.50    -- -110.00  76.00   0.00  256
 15  ω   -150.00 -27.00   0.50    0.50    -- -110.00  76.00 -60.00  246
 16  ω    -83.00 -44.00   0.50    0.50    -- -110.00  57.00 -60.00   78
 17  ω   -148.00 -74.00   0.50    0.50    -- -110.00  76.00 -90.00  148
 18  ω    -53.00 -27.00   0.50    0.50    -- -110.00  76.00  60.00   52
 19  ω   -137.00-112.00   0.50    0.50    -- -110.00 -76.00 120.00   50
 20  ω   -145.00 -38.00   0.50    0.50    -- -110.00  76.00-120.00  214
 21  ω   -137.00-110.00   0.50    0.50    -- -110.00  38.00-180.00   54
 22  ω    -82.00 -22.00   0.50    0.50    -- -110.00  38.00-180.00  120
 23  ω   -144.00 -59.00   0.50    0.50    -- -110.00  76.00  60.00  170
 24  ω   -199.00 -48.00   0.50    0.50    -- -110.00   0.00-120.00  302
 25  ω   -101.00 -30.00   0.50    0.50    -- -110.00  19.00  90.00  142
 26  ω   -194.00-164.00   0.50    0.50    -- -110.00 -76.00  90.00   60
 27  ω    -64.00 -38.00   0.50    0.50    -- -110.00  38.00  30.00   52
 28  ω   -119.00 -94.00   0.50    0.50    -- -110.00  57.00 150.00   50
 29  ω    -69.00 -44.00   0.50    0.50    -- -110.00  57.00 150.00   50
 30  ω   -106.00 -79.00   0.50    0.50    -- -110.00  76.00-180.00   54
 31  ω    -64.00 -30.00   0.50    0.50    -- -110.00  76.00-180.00   68
 32  ω   -194.00-132.00   0.50    0.50    -- -110.00  19.00  90.00  124
 33  ω   -131.00 -23.00   0.50    0.50    -- -110.00  57.00 120.00  216
 34  ω   -181.00-156.00   0.50    0.50    -- -110.00 -57.00  30.00   50
 35  ω   -144.00-101.00   0.50    0.50    -- -110.00 -57.00  30.00   86
 36  ω   -116.00 -90.00   0.50    0.50    -- -110.00  76.00  30.00   52
 37  ω   -194.00-169.00   0.50    0.50    -- -110.00 -76.00-150.00   50
 38  ω   -131.00-101.00   0.50    0.50    -- -110.00 -76.00-150.00   60
 39  ω   -105.00 -80.00   0.50    0.50    -- -110.00  76.00 150.00   50
 40  ω   -177.00-152.00   0.50    0.50    -- -110.00  19.00  60.00   50
 41  ω   -198.00 -33.00   0.50    0.50    -- -110.00 -19.00-180.00  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1032573000
_diffrn_orient_matrix_UB_12      0.0635662000
_diffrn_orient_matrix_UB_13      0.0260047000
_diffrn_orient_matrix_UB_21      -0.0429428000
_diffrn_orient_matrix_UB_22      0.0097473000
_diffrn_orient_matrix_UB_23      0.0626677000
_diffrn_orient_matrix_UB_31      0.0625828000
_diffrn_orient_matrix_UB_32      -0.0807476000
_diffrn_orient_matrix_UB_33      0.0066057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66418
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.316
_diffrn_reflns_theta_min         1.955
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     2132
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+1.8093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16071
_reflns_number_total             17120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00862j2.cif
_cod_data_source_block           rdpm94
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

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

 Adding full bibliography for 7718533--7718536.cif.
;
_cod_database_code               7718534
_manchester_internal_diff_code   RDPM94
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   14/12/17
_manchester_internal_process_date 14/12/17
_manchester_internal_process_user FO
_manchester_internal_solution_date 15/12/17
_manchester_internal_solution_user VP
_manchester_internal_refinement_date 26/06/24
_manchester_internal_refinement_user VP/SCC
_manchester_internal_validation_date 26/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2019/3
_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   0.761
_shelx_estimated_absorpt_t_min   0.724
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36A-C33 \\sim C36B-C33 \\sim C35A-C33 \\sim C35B-C33 \\sim C34A-C33 \\sim
C34B-C33
 with sigma of 0.02
 C78A-C77 \\sim C78B-C77 \\sim C79-C78A \\sim C79-C78B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O8A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6A, C81A, C82A, C83A, C84A}
{O8A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.01, 1-3: 0.04
as
{O6B, C81B, C82B, C83B, C84B}
{O7A, C85A, C86A, C87A, C88A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7B, C85B, C86B, C87B, C88B}
{O8A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O8B, C89B, C90B, C91B, C92B}
6. Others
 Sof(C34B)=Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C35B)=Sof(H35d)=Sof(H35e)=
 Sof(H35f)=Sof(C36B)=Sof(H36d)=Sof(H36e)=Sof(H36f)=Sof(H77c)=Sof(H77d)=
 Sof(C78B)=Sof(H78c)=Sof(H78d)=Sof(H79c)=Sof(H79d)=Sof(O6B)=Sof(C81B)=Sof(H81e)=
 Sof(H81f)=Sof(C82B)=Sof(H82e)=Sof(H82f)=Sof(C83B)=Sof(H83e)=Sof(H83f)=
 Sof(C84B)=Sof(H84e)=Sof(H84f)=Sof(O7B)=Sof(C85B)=Sof(H85c)=Sof(H85d)=Sof(C86B)=
 Sof(H86c)=Sof(H86d)=Sof(C87B)=Sof(H87c)=Sof(H87d)=Sof(C88B)=Sof(H88c)=
 Sof(H88d)=Sof(O8B)=Sof(C89B)=Sof(H89c)=Sof(H89d)=Sof(C90B)=Sof(H90c)=Sof(H90d)=
 Sof(C91B)=Sof(H91c)=Sof(H91d)=Sof(C92B)=Sof(H92c)=Sof(H92d)=1-FVAR(1)
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(C35A)=Sof(H35a)=Sof(H35b)=
 Sof(H35c)=Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(H77a)=Sof(H77b)=
 Sof(C78A)=Sof(H78a)=Sof(H78b)=Sof(H79a)=Sof(H79b)=Sof(O6A)=Sof(C81A)=Sof(H81c)=
 Sof(H81d)=Sof(C82A)=Sof(H82c)=Sof(H82d)=Sof(C83A)=Sof(H83c)=Sof(H83d)=
 Sof(C84A)=Sof(H84c)=Sof(H84d)=Sof(O7A)=Sof(C85A)=Sof(H85a)=Sof(H85b)=Sof(C86A)=
 Sof(H86a)=Sof(H86b)=Sof(C87A)=Sof(H87a)=Sof(H87b)=Sof(C88A)=Sof(H88a)=
 Sof(H88b)=Sof(O8A)=Sof(C89A)=Sof(H89a)=Sof(H89b)=Sof(C90A)=Sof(H90a)=Sof(H90b)=
 Sof(C91A)=Sof(H91a)=Sof(H91b)=Sof(C92A)=Sof(H92a)=Sof(H92b)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20), C43(H43), C56(H56)
7.b Secondary CH2 refined with riding coordinates:
 C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,H76b), C77(H77a,
 H77b), C77(H77c,H77d), C78A(H78a,H78b), C78B(H78c,H78d), C79(H79a,H79b),
 C79(H79c,H79d), C80(H80a,H80b), C81(H81a,H81b), C82(H82a,H82b), C83(H83a,H83b),
  C84(H84a,H84b), C81A(H81c,H81d), C82A(H82c,H82d), C83A(H83c,H83d), C84A(H84c,
 H84d), C81B(H81e,H81f), C82B(H82e,H82f), C83B(H83e,H83f), C84B(H84e,H84f),
 C85A(H85a,H85b), C86A(H86a,H86b), C87A(H87a,H87b), C88A(H88a,H88b), C85B(H85c,
 H85d), C86B(H86c,H86d), C87B(H87c,H87d), C88B(H88c,H88d), C89A(H89a,H89b),
 C90A(H90a,H90b), C91A(H91a,H91b), C92A(H92a,H92b), C89B(H89c,H89d), C90B(H90c,
 H90d), C91B(H91c,H91d), C92B(H92c,H92d)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C39(H39),
 C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
 C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
7.d Idealised Me refined as rotating group:
 C34A(H34a,H34b,H34c), C34B(H34d,H34e,H34f), C35A(H35a,H35b,H35c), C35B(H35d,
 H35e,H35f), C36A(H36a,H36b,H36c), C36B(H36d,H36e,H36f), C70(H70a,H70b,H70c),
 C71(H71a,H71b,H71c), C72(H72a,H72b,H72c)
;
_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.64004(2) 0.73994(2) 0.27263(2) 0.03040(6) Uani 1 1 d . U . . .
Cl1 Cl 0.83142(4) 0.82750(3) 0.26066(2) 0.04264(10) Uani 1 1 d . U . . .
O1 O 0.56692(10) 0.74295(8) 0.19030(5) 0.0337(2) Uani 1 1 d . U . . .
O2 O 0.51783(10) 0.67306(8) 0.31395(5) 0.0346(3) Uani 1 1 d . U . . .
O3 O 0.74121(12) 0.74314(10) 0.36429(6) 0.0454(3) Uani 1 1 d . U . . .
O4 O 0.72169(11) 0.60838(9) 0.22430(6) 0.0434(3) Uani 1 1 d . U . . .
O5 O 0.57338(12) 0.87989(9) 0.30946(6) 0.0415(3) Uani 1 1 d . U . . .
C1 C 0.52809(15) 0.75341(12) 0.13833(8) 0.0341(3) Uani 1 1 d . U . . .
C2 C 0.43115(16) 0.70151(12) 0.10974(8) 0.0375(4) Uani 1 1 d . U . . .
C3 C 0.38963(17) 0.71447(13) 0.05649(9) 0.0432(4) Uani 1 1 d . U . . .
H3 H 0.324687 0.679011 0.038078 0.052 Uiso 1 1 calc R . . . .
C4 C 0.43889(19) 0.77697(14) 0.02901(8) 0.0455(4) Uani 1 1 d . U . . .
C5 C 0.53559(18) 0.82547(13) 0.05685(8) 0.0435(4) Uani 1 1 d . U . . .
H5 H 0.572490 0.867350 0.038490 0.052 Uiso 1 1 calc R . . . .
C6 C 0.58110(16) 0.81574(12) 0.11034(8) 0.0371(4) Uani 1 1 d . U . . .
C7 C 0.68407(16) 0.87454(12) 0.13899(8) 0.0386(4) Uani 1 1 d . U . . .
H7 H 0.711172 0.848514 0.171571 0.046 Uiso 1 1 calc R . . . .
C8 C 0.66128(19) 0.97109(13) 0.16780(9) 0.0455(4) Uani 1 1 d . U . . .
C9 C 0.7479(3) 1.02780(18) 0.20020(14) 0.0747(8) Uani 1 1 d . U . . .
H9 H 0.818736 1.005828 0.203494 0.090 Uiso 1 1 calc R . . . .
C10 C 0.7323(3) 1.1163(2) 0.22783(18) 0.0951(11) Uani 1 1 d . U . . .
H10 H 0.792407 1.153959 0.249970 0.114 Uiso 1 1 calc R . . . .
C11 C 0.6309(3) 1.14965(18) 0.22345(15) 0.0852(9) Uani 1 1 d . U . . .
H11 H 0.620768 1.210346 0.241964 0.102 Uiso 1 1 calc R . . . .
C12 C 0.5449(3) 1.09437(18) 0.19209(13) 0.0734(8) Uani 1 1 d . U . . .
H12 H 0.474193 1.116674 0.189095 0.088 Uiso 1 1 calc R . . . .
C13 C 0.5600(2) 1.00532(15) 0.16440(10) 0.0556(5) Uani 1 1 d . U . . .
H13 H 0.499172 0.967772 0.142855 0.067 Uiso 1 1 calc R . . . .
C14 C 0.77862(18) 0.87136(14) 0.09620(9) 0.0459(4) Uani 1 1 d . U . . .
C15 C 0.85910(19) 0.81187(15) 0.09602(11) 0.0547(5) Uani 1 1 d . U . . .
H15 H 0.856298 0.775259 0.123407 0.066 Uiso 1 1 calc R . . . .
C16 C 0.9444(2) 0.8048(2) 0.05623(14) 0.0763(8) Uani 1 1 d . U . . .
H16 H 0.998736 0.763336 0.056349 0.092 Uiso 1 1 calc R . . . .
C17 C 0.9491(3) 0.8587(3) 0.01655(14) 0.0915(10) Uani 1 1 d . U . . .
H17 H 1.005986 0.853494 -0.011170 0.110 Uiso 1 1 calc R . . . .
C18 C 0.8716(3) 0.9195(3) 0.01738(14) 0.0899(10) Uani 1 1 d . U . . .
H18 H 0.875884 0.957116 -0.009374 0.108 Uiso 1 1 calc R . . . .
C19 C 0.7866(2) 0.9268(2) 0.05706(12) 0.0669(7) Uani 1 1 d . U . . .
H19 H 0.733760 0.969626 0.057473 0.080 Uiso 1 1 calc R . . . .
C20 C 0.37080(15) 0.63342(12) 0.13765(8) 0.0384(4) Uani 1 1 d . U . . .
H20 H 0.427105 0.615061 0.163678 0.046 Uiso 1 1 calc R . . . .
C21 C 0.32849(19) 0.54863(14) 0.09068(9) 0.0477(5) Uani 1 1 d . U . . .
C22 C 0.2159(2) 0.52380(19) 0.07663(13) 0.0691(7) Uani 1 1 d . U . . .
H22 H 0.161657 0.559618 0.097005 0.083 Uiso 1 1 calc R . . . .
C23 C 0.1823(3) 0.4464(2) 0.03267(16) 0.0904(10) Uani 1 1 d . U . . .
H23 H 0.105370 0.430291 0.023041 0.109 Uiso 1 1 calc R . . . .
C24 C 0.2599(3) 0.3934(2) 0.00323(15) 0.0907(10) Uani 1 1 d . U . . .
H24 H 0.236435 0.340310 -0.026105 0.109 Uiso 1 1 calc R . . . .
C25 C 0.3723(3) 0.41732(17) 0.01636(12) 0.0716(7) Uani 1 1 d . U . . .
H25 H 0.426149 0.380976 -0.003930 0.086 Uiso 1 1 calc R . . . .
C26 C 0.4055(2) 0.49492(15) 0.05943(10) 0.0546(5) Uani 1 1 d . U . . .
H26 H 0.482638 0.511788 0.067781 0.066 Uiso 1 1 calc R . . . .
C27 C 0.27866(15) 0.67174(13) 0.17724(8) 0.0395(4) Uani 1 1 d . U . . .
C28 C 0.25218(18) 0.63526(16) 0.22418(10) 0.0508(5) Uani 1 1 d . U . . .
H28 H 0.294002 0.589457 0.232266 0.061 Uiso 1 1 calc R . . . .
C29 C 0.1648(2) 0.66486(19) 0.25980(11) 0.0603(6) Uani 1 1 d . U . . .
H29 H 0.148516 0.639809 0.292301 0.072 Uiso 1 1 calc R . . . .
C30 C 0.10255(19) 0.72967(17) 0.24830(11) 0.0582(6) Uani 1 1 d . U . . .
H30 H 0.043068 0.749701 0.272639 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1267(2) 0.76562(17) 0.20122(13) 0.0642(6) Uani 1 1 d . U . . .
H31 H 0.082992 0.809960 0.192545 0.077 Uiso 1 1 calc R . . . .
C32 C 0.2153(2) 0.73721(16) 0.16611(12) 0.0559(5) Uani 1 1 d . U . . .
H32 H 0.232226 0.763293 0.134123 0.067 Uiso 1 1 calc R . . . .
C33 C 0.3866(2) 0.79096(17) -0.02844(10) 0.0584(6) Uani 1 1 d D U . . .
C34A C 0.3788(8) 0.7052(6) -0.0775(4) 0.063(2) Uani 0.535(5) 1 d D U P A 1
H34A H 0.452579 0.682499 -0.082808 0.095 Uiso 0.535(5) 1 calc GR . P A 1
H34B H 0.351726 0.717574 -0.114449 0.095 Uiso 0.535(5) 1 calc GR . P A 1
H34C H 0.327236 0.660219 -0.066856 0.095 Uiso 0.535(5) 1 calc GR . P A 1
C34B C 0.3928(19) 0.7083(10) -0.0761(6) 0.145(7) Uani 0.465(5) 1 d D U P A 2
H34D H 0.369730 0.655888 -0.061235 0.218 Uiso 0.465(5) 1 calc GR . P A 2
H34E H 0.469388 0.704247 -0.088809 0.218 Uiso 0.465(5) 1 calc GR . P A 2
H34F H 0.343341 0.710044 -0.109762 0.218 Uiso 0.465(5) 1 calc GR . P A 2
C35A C 0.2776(9) 0.8279(8) -0.0178(5) 0.115(4) Uani 0.535(5) 1 d D U P A 1
H35A H 0.242915 0.831997 -0.055461 0.172 Uiso 0.535(5) 1 calc GR . P A 1
H35B H 0.287850 0.887706 0.009146 0.172 Uiso 0.535(5) 1 calc GR . P A 1
H35C H 0.229530 0.788483 -0.000113 0.172 Uiso 0.535(5) 1 calc GR . P A 1
C35B C 0.2631(8) 0.8086(13) -0.0178(7) 0.128(6) Uani 0.465(5) 1 d D U P A 2
H35D H 0.230165 0.825200 -0.052085 0.192 Uiso 0.465(5) 1 calc GR . P A 2
H35E H 0.258728 0.857556 0.017626 0.192 Uiso 0.465(5) 1 calc GR . P A 2
H35F H 0.222269 0.754257 -0.012163 0.192 Uiso 0.465(5) 1 calc GR . P A 2
C36A C 0.4633(16) 0.8574(10) -0.0527(6) 0.113(6) Uani 0.535(5) 1 d D U P A 1
H36A H 0.531667 0.829638 -0.065987 0.169 Uiso 0.535(5) 1 calc GR . P A 1
H36B H 0.482080 0.912035 -0.021370 0.169 Uiso 0.535(5) 1 calc GR . P A 1
H36C H 0.424810 0.872426 -0.086071 0.169 Uiso 0.535(5) 1 calc GR . P A 1
C36B C 0.4356(18) 0.8747(12) -0.0435(9) 0.124(7) Uani 0.465(5) 1 d D U P A 2
H36D H 0.516294 0.872460 -0.046253 0.185 Uiso 0.465(5) 1 calc GR . P A 2
H36E H 0.419770 0.927122 -0.012456 0.185 Uiso 0.465(5) 1 calc GR . P A 2
H36F H 0.402729 0.879011 -0.081440 0.185 Uiso 0.465(5) 1 calc GR . P A 2
C37 C 0.43457(14) 0.63701(12) 0.33961(8) 0.0335(3) Uani 1 1 d . U . . .
C38 C 0.37586(16) 0.68945(12) 0.38470(8) 0.0373(4) Uani 1 1 d . U . . .
C39 C 0.28398(16) 0.65069(13) 0.40716(9) 0.0411(4) Uani 1 1 d . U . . .
H39 H 0.244569 0.687568 0.437104 0.049 Uiso 1 1 calc R . . . .
C40 C 0.24782(16) 0.56077(13) 0.38767(9) 0.0405(4) Uani 1 1 d . U . . .
C41 C 0.31009(16) 0.50881(13) 0.34509(9) 0.0405(4) Uani 1 1 d . U . . .
H41 H 0.288005 0.446683 0.331256 0.049 Uiso 1 1 calc R . . . .
C42 C 0.40298(15) 0.54370(12) 0.32194(8) 0.0362(4) Uani 1 1 d . U . . .
C43 C 0.41484(17) 0.78683(13) 0.41343(8) 0.0416(4) Uani 1 1 d . U . . .
H43 H 0.458398 0.810207 0.383728 0.050 Uiso 1 1 calc R . . . .
C44 C 0.49335(18) 0.79476(14) 0.46750(9) 0.0470(5) Uani 1 1 d . U . . .
C45 C 0.5676(2) 0.87042(16) 0.48673(11) 0.0571(6) Uani 1 1 d . U . . .
H45 H 0.569746 0.915917 0.465623 0.068 Uiso 1 1 calc R . . . .
C46 C 0.6386(2) 0.8806(2) 0.53626(12) 0.0683(7) Uani 1 1 d . U . . .
H46 H 0.688922 0.932587 0.548467 0.082 Uiso 1 1 calc R . . . .
C47 C 0.6364(2) 0.8160(2) 0.56765(12) 0.0720(7) Uani 1 1 d . U . . .
H47 H 0.684896 0.823091 0.601545 0.086 Uiso 1 1 calc R . . . .
C48 C 0.5631(3) 0.7408(2) 0.54943(12) 0.0731(7) Uani 1 1 d . U . . .
H48 H 0.560923 0.695708 0.570886 0.088 Uiso 1 1 calc R . . . .
C49 C 0.4924(2) 0.73063(18) 0.49973(11) 0.0611(6) Uani 1 1 d . U . . .
H49 H 0.442391 0.678420 0.487698 0.073 Uiso 1 1 calc R . . . .
C50 C 0.31562(18) 0.84365(13) 0.42755(9) 0.0446(4) Uani 1 1 d . U . . .
C51 C 0.2872(2) 0.88330(17) 0.48479(11) 0.0597(6) Uani 1 1 d . U . . .
H51 H 0.332598 0.878125 0.517521 0.072 Uiso 1 1 calc R . . . .
C52 C 0.1925(3) 0.93062(19) 0.49452(13) 0.0719(7) Uani 1 1 d . U . . .
H52 H 0.174175 0.957275 0.533891 0.086 Uiso 1 1 calc R . . . .
C53 C 0.1257(2) 0.93924(17) 0.44817(13) 0.0665(7) Uani 1 1 d . U . . .
H53 H 0.061585 0.971823 0.455248 0.080 Uiso 1 1 calc R . . . .
C54 C 0.1525(2) 0.89994(16) 0.39086(12) 0.0599(6) Uani 1 1 d . U . . .
H54 H 0.106623 0.905075 0.358312 0.072 Uiso 1 1 calc R . . . .
C55 C 0.24698(19) 0.85295(14) 0.38118(10) 0.0506(5) Uani 1 1 d . U . . .
H55 H 0.264961 0.826493 0.341704 0.061 Uiso 1 1 calc R . . . .
C56 C 0.47711(16) 0.48226(12) 0.28181(9) 0.0400(4) Uani 1 1 d . U . . .
H56 H 0.511148 0.516999 0.254781 0.048 Uiso 1 1 calc R . . . .
C57 C 0.41462(16) 0.39834(13) 0.24282(10) 0.0452(4) Uani 1 1 d . U . . .
C58 C 0.3807(2) 0.39657(17) 0.18570(12) 0.0601(6) Uani 1 1 d . U . . .
H58 H 0.396616 0.448179 0.171038 0.072 Uiso 1 1 calc R . . . .
C59 C 0.3238(3) 0.3211(2) 0.14901(15) 0.0803(8) Uani 1 1 d . U . . .
H59 H 0.302821 0.320762 0.109398 0.096 Uiso 1 1 calc R . . . .
C60 C 0.2979(2) 0.24692(19) 0.17016(18) 0.0838(10) Uani 1 1 d . U . . .
H60 H 0.257377 0.195622 0.145532 0.101 Uiso 1 1 calc R . . . .
C61 C 0.3306(2) 0.24705(16) 0.22715(16) 0.0741(8) Uani 1 1 d . U . . .
H61 H 0.312520 0.195726 0.241789 0.089 Uiso 1 1 calc R . . . .
C62 C 0.3901(2) 0.32171(14) 0.26344(13) 0.0585(6) Uani 1 1 d . U . . .
H62 H 0.414104 0.320646 0.302372 0.070 Uiso 1 1 calc R . . . .
C63 C 0.57288(16) 0.45656(13) 0.31706(11) 0.0461(4) Uani 1 1 d . U . . .
C64 C 0.66418(19) 0.42094(16) 0.28694(13) 0.0597(6) Uani 1 1 d . U . . .
H64 H 0.666914 0.415555 0.245566 0.072 Uiso 1 1 calc R . . . .
C65 C 0.7507(2) 0.3934(2) 0.31655(17) 0.0764(8) Uani 1 1 d . U . . .
H65 H 0.812331 0.369509 0.295496 0.092 Uiso 1 1 calc R . . . .
C66 C 0.7475(2) 0.4005(2) 0.37631(17) 0.0805(9) Uani 1 1 d . U . . .
H66 H 0.807154 0.381803 0.396546 0.097 Uiso 1 1 calc R . . . .
C67 C 0.6584(2) 0.4347(2) 0.40692(15) 0.0741(8) Uani 1 1 d . U . . .
H67 H 0.656067 0.439062 0.448196 0.089 Uiso 1 1 calc R . . . .
C68 C 0.5711(2) 0.46309(17) 0.37737(12) 0.0585(6) Uani 1 1 d . U . . .
H68 H 0.509931 0.487108 0.398801 0.070 Uiso 1 1 calc R . . . .
C69 C 0.14516(19) 0.51876(16) 0.41107(11) 0.0545(5) Uani 1 1 d . U . . .
C70 C 0.0556(3) 0.4914(3) 0.36227(16) 0.1105(15) Uani 1 1 d . U . . .
H70A H 0.033570 0.544638 0.350492 0.166 Uiso 1 1 calc GR . . . .
H70B H -0.009009 0.461824 0.376426 0.166 Uiso 1 1 calc GR . . . .
H70C H 0.084099 0.449872 0.328179 0.166 Uiso 1 1 calc GR . . . .
C71 C 0.1764(3) 0.43613(18) 0.43238(16) 0.0808(9) Uani 1 1 d . U . . .
H71A H 0.203011 0.391767 0.399148 0.121 Uiso 1 1 calc GR . . . .
H71B H 0.110837 0.409732 0.447767 0.121 Uiso 1 1 calc GR . . . .
H71C H 0.235235 0.454450 0.463740 0.121 Uiso 1 1 calc GR . . . .
C72 C 0.1008(2) 0.58366(18) 0.46400(13) 0.0653(7) Uani 1 1 d . U . . .
H72A H 0.158651 0.601061 0.495904 0.098 Uiso 1 1 calc GR . . . .
H72B H 0.035575 0.554498 0.477919 0.098 Uiso 1 1 calc GR . . . .
H72C H 0.079627 0.637125 0.452166 0.098 Uiso 1 1 calc GR . . . .
C73 C 0.8273(2) 0.80545(17) 0.39944(11) 0.0586(6) Uani 1 1 d . U . . .
H73A H 0.794334 0.850418 0.430632 0.070 Uiso 1 1 calc R . . . .
H73B H 0.871001 0.837043 0.374238 0.070 Uiso 1 1 calc R . . . .
C74 C 0.8971(3) 0.7512(3) 0.4255(2) 0.1014(13) Uani 1 1 d . U . . .
H74A H 0.933176 0.786783 0.463362 0.122 Uiso 1 1 calc R . . . .
H74B H 0.955441 0.727574 0.398332 0.122 Uiso 1 1 calc R . . . .
C75 C 0.8198(2) 0.6763(2) 0.43544(16) 0.0824(10) Uani 1 1 d . U . . .
H75A H 0.857490 0.620054 0.429031 0.099 Uiso 1 1 calc R . . . .
H75B H 0.793340 0.690954 0.476204 0.099 Uiso 1 1 calc R . . . .
C76 C 0.72513(19) 0.66707(16) 0.39105(11) 0.0523(5) Uani 1 1 d . U . . .
H76A H 0.725310 0.609938 0.360509 0.063 Uiso 1 1 calc R . . . .
H76B H 0.653306 0.668090 0.410623 0.063 Uiso 1 1 calc R . . . .
C77 C 0.6887(2) 0.55943(16) 0.16343(11) 0.0581(6) Uani 1 1 d D U . . .
H77A H 0.665987 0.601074 0.139850 0.070 Uiso 0.535(5) 1 calc R . P A 1
H77B H 0.625784 0.514238 0.162905 0.070 Uiso 0.535(5) 1 calc R . P A 1
H77C H 0.653400 0.599187 0.142109 0.070 Uiso 0.465(5) 1 calc R . P A 2
H77D H 0.634845 0.507791 0.163319 0.070 Uiso 0.465(5) 1 calc R . P A 2
C78A C 0.7914(6) 0.5142(5) 0.1387(4) 0.0517(15) Uani 0.535(5) 1 d D U P A 1
H78A H 0.791484 0.453122 0.145139 0.062 Uiso 0.535(5) 1 calc R . P A 1
H78B H 0.796083 0.510748 0.095931 0.062 Uiso 0.535(5) 1 calc R . P A 1
C78B C 0.7912(9) 0.5281(11) 0.1347(7) 0.101(5) Uani 0.465(5) 1 d D U P A 2
H78C H 0.792588 0.462599 0.129173 0.122 Uiso 0.465(5) 1 calc R . P A 2
H78D H 0.795318 0.542038 0.095483 0.122 Uiso 0.465(5) 1 calc R . P A 2
C79 C 0.8852(2) 0.57597(19) 0.17437(12) 0.0651(6) Uani 1 1 d D U . . .
H79A H 0.955075 0.545949 0.173358 0.078 Uiso 0.535(5) 1 calc R . P A 1
H79B H 0.898344 0.631414 0.160499 0.078 Uiso 0.535(5) 1 calc R . P A 1
H79C H 0.910380 0.632450 0.163947 0.078 Uiso 0.465(5) 1 calc R . P A 2
H79D H 0.948547 0.538253 0.172335 0.078 Uiso 0.465(5) 1 calc R . P A 2
C80 C 0.83827(17) 0.59465(15) 0.23515(10) 0.0499(5) Uani 1 1 d . U . . .
H80A H 0.844555 0.543231 0.253113 0.060 Uiso 1 1 calc R . . . .
H80B H 0.877412 0.648834 0.261679 0.060 Uiso 1 1 calc R . . . .
C81 C 0.47195(19) 0.90212(15) 0.28293(10) 0.0492(5) Uani 1 1 d . U . . .
H81A H 0.409792 0.856659 0.283168 0.059 Uiso 1 1 calc R . . . .
H81B H 0.482981 0.905513 0.241604 0.059 Uiso 1 1 calc R . . . .
C82 C 0.4484(2) 0.99268(16) 0.32119(13) 0.0654(6) Uani 1 1 d . U . . .
H82A H 0.418325 1.030563 0.296760 0.078 Uiso 1 1 calc R . . . .
H82B H 0.394188 0.985763 0.351214 0.078 Uiso 1 1 calc R . . . .
C83 C 0.5580(3) 1.0327(2) 0.3499(2) 0.1017(13) Uani 1 1 d . U . . .
H83A H 0.586376 1.081634 0.332207 0.122 Uiso 1 1 calc R . . . .
H83B H 0.550007 1.058107 0.392722 0.122 Uiso 1 1 calc R . . . .
C84 C 0.6360(2) 0.96286(15) 0.34133(12) 0.0605(6) Uani 1 1 d . U . . .
H84A H 0.698880 0.977772 0.318099 0.073 Uiso 1 1 calc R . . . .
H84B H 0.665894 0.956782 0.379982 0.073 Uiso 1 1 calc R . . . .
O6A O -0.0216(9) 0.2277(6) 0.2141(4) 0.204(4) Uani 0.535(5) 1 d D U P A 1
C81A C 0.0332(7) 0.3004(5) 0.2374(4) 0.108(2) Uani 0.535(5) 1 d D U P A 1
H81C H 0.108296 0.286871 0.248937 0.130 Uiso 0.535(5) 1 calc R . P A 1
H81D H -0.002663 0.328537 0.274250 0.130 Uiso 0.535(5) 1 calc R . P A 1
C82A C 0.0472(7) 0.3705(6) 0.2001(3) 0.096(2) Uani 0.535(5) 1 d D U P A 1
H82C H 0.125809 0.393840 0.200074 0.116 Uiso 0.535(5) 1 calc R . P A 1
H82D H 0.000504 0.420951 0.213797 0.116 Uiso 0.535(5) 1 calc R . P A 1
C83A C 0.0045(11) 0.3099(8) 0.1380(5) 0.147(4) Uani 0.535(5) 1 d D U P A 1
H83C H -0.060483 0.333596 0.122074 0.177 Uiso 0.535(5) 1 calc R . P A 1
H83D H 0.063920 0.304281 0.109166 0.177 Uiso 0.535(5) 1 calc R . P A 1
C84A C -0.0223(12) 0.2347(9) 0.1505(5) 0.161(4) Uani 0.535(5) 1 d D U P A 1
H84C H 0.028057 0.191135 0.129411 0.193 Uiso 0.535(5) 1 calc R . P A 1
H84D H -0.098263 0.214034 0.133102 0.193 Uiso 0.535(5) 1 calc R . P A 1
O6B O -0.0294(9) 0.3850(5) 0.2124(3) 0.146(3) Uani 0.465(5) 1 d D U P A 2
C81B C 0.0335(11) 0.3747(10) 0.1580(7) 0.172(5) Uani 0.465(5) 1 d D U P A 2
H81E H 0.107882 0.353490 0.162542 0.206 Uiso 0.465(5) 1 calc R . P A 2
H81F H 0.040655 0.430510 0.144069 0.206 Uiso 0.465(5) 1 calc R . P A 2
C82B C -0.0488(15) 0.3012(10) 0.1176(5) 0.168(5) Uani 0.465(5) 1 d D U P A 2
H82E H -0.112399 0.327604 0.102551 0.201 Uiso 0.465(5) 1 calc R . P A 2
H82F H -0.011061 0.265417 0.083750 0.201 Uiso 0.465(5) 1 calc R . P A 2
C83B C -0.0856(10) 0.2454(9) 0.1595(6) 0.139(4) Uani 0.465(5) 1 d D U P A 2
H83E H -0.161022 0.215204 0.148377 0.166 Uiso 0.465(5) 1 calc R . P A 2
H83F H -0.032642 0.200296 0.162153 0.166 Uiso 0.465(5) 1 calc R . P A 2
C84B C -0.0842(14) 0.3010(8) 0.2027(6) 0.163(5) Uani 0.465(5) 1 d D U P A 2
H84E H -0.055807 0.274582 0.234297 0.196 Uiso 0.465(5) 1 calc R . P A 2
H84F H -0.163076 0.310804 0.210707 0.196 Uiso 0.465(5) 1 calc R . P A 2
O7A O 0.2628(7) 1.0133(5) 0.2049(3) 0.113(3) Uani 0.535(5) 1 d D U P A 1
C85A C 0.2356(12) 0.9822(8) 0.1409(5) 0.120(4) Uani 0.535(5) 1 d D U P A 1
H85A H 0.293788 1.005641 0.118216 0.145 Uiso 0.535(5) 1 calc R . P A 1
H85B H 0.229639 0.915897 0.128420 0.145 Uiso 0.535(5) 1 calc R . P A 1
C86A C 0.1299(14) 1.0162(15) 0.1310(6) 0.179(6) Uani 0.535(5) 1 d D U P A 1
H86A H 0.085493 0.976359 0.097121 0.214 Uiso 0.535(5) 1 calc R . P A 1
H86B H 0.138972 1.077712 0.125177 0.214 Uiso 0.535(5) 1 calc R . P A 1
C87A C 0.0761(11) 1.0137(10) 0.1953(7) 0.135(4) Uani 0.535(5) 1 d D U P A 1
H87A H 0.015991 1.054513 0.204603 0.162 Uiso 0.535(5) 1 calc R . P A 1
H87B H 0.047197 0.952300 0.196086 0.162 Uiso 0.535(5) 1 calc R . P A 1
C88A C 0.1733(11) 1.0448(8) 0.2358(6) 0.102(3) Uani 0.535(5) 1 d D U P A 1
H88A H 0.181268 1.111102 0.248295 0.123 Uiso 0.535(5) 1 calc R . P A 1
H88B H 0.166503 1.021042 0.271409 0.123 Uiso 0.535(5) 1 calc R . P A 1
O7B O 0.0822(7) 1.0249(8) 0.1504(4) 0.121(3) Uani 0.465(5) 1 d D U P A 2
C85B C 0.0821(11) 1.0489(11) 0.2147(5) 0.120(4) Uani 0.465(5) 1 d D U P A 2
H85C H 0.089321 1.114892 0.229664 0.144 Uiso 0.465(5) 1 calc R . P A 2
H85D H 0.011293 1.025385 0.227930 0.144 Uiso 0.465(5) 1 calc R . P A 2
C86B C 0.1749(13) 1.0107(8) 0.2377(6) 0.095(3) Uani 0.465(5) 1 d D U P A 2
H86C H 0.148805 0.956954 0.251106 0.114 Uiso 0.465(5) 1 calc R . P A 2
H86D H 0.214182 1.054938 0.271381 0.114 Uiso 0.465(5) 1 calc R . P A 2
C87B C 0.2519(10) 0.9857(8) 0.1859(7) 0.105(4) Uani 0.465(5) 1 d D U P A 2
H87C H 0.310273 1.034804 0.187284 0.127 Uiso 0.465(5) 1 calc R . P A 2
H87D H 0.287938 0.930535 0.186959 0.127 Uiso 0.465(5) 1 calc R . P A 2
C88B C 0.1786(10) 0.9714(10) 0.1328(6) 0.107(3) Uani 0.465(5) 1 d D U P A 2
H88C H 0.153523 0.907111 0.118160 0.128 Uiso 0.465(5) 1 calc R . P A 2
H88D H 0.218084 0.991638 0.101147 0.128 Uiso 0.465(5) 1 calc R . P A 2
O8A O 0.8488(7) 1.0989(4) 0.3734(3) 0.121(2) Uani 0.535(5) 1 d D U P A 1
C89A C 0.9575(11) 1.0686(8) 0.3612(9) 0.143(5) Uani 0.535(5) 1 d D U P A 1
H89A H 0.963042 1.041752 0.318344 0.171 Uiso 0.535(5) 1 calc R . P A 1
H89B H 0.973622 1.023314 0.383221 0.171 Uiso 0.535(5) 1 calc R . P A 1
C90A C 1.0389(10) 1.1528(9) 0.3817(9) 0.175(5) Uani 0.535(5) 1 d D U P A 1
H90A H 1.090818 1.147947 0.414132 0.211 Uiso 0.535(5) 1 calc R . P A 1
H90B H 1.081689 1.165606 0.348656 0.211 Uiso 0.535(5) 1 calc R . P A 1
C91A C 0.9569(12) 1.2221(8) 0.4029(8) 0.164(6) Uani 0.535(5) 1 d D U P A 1
H91A H 0.972063 1.248884 0.445686 0.196 Uiso 0.535(5) 1 calc R . P A 1
H91B H 0.968748 1.270628 0.382079 0.196 Uiso 0.535(5) 1 calc R . P A 1
C92A C 0.8626(11) 1.1929(5) 0.3949(7) 0.138(4) Uani 0.535(5) 1 d D U P A 1
H92A H 0.825812 1.220791 0.366351 0.165 Uiso 0.535(5) 1 calc R . P A 1
H92B H 0.824876 1.209756 0.432732 0.165 Uiso 0.535(5) 1 calc R . P A 1
O8B O 0.8747(9) 1.1532(8) 0.3715(6) 0.175(4) Uani 0.465(5) 1 d D U P A 2
C89B C 0.9367(9) 1.0811(8) 0.3447(9) 0.118(5) Uani 0.465(5) 1 d D U P A 2
H89C H 0.932957 1.071030 0.301120 0.142 Uiso 0.465(5) 1 calc R . P A 2
H89D H 0.909092 1.025251 0.355219 0.142 Uiso 0.465(5) 1 calc R . P A 2
C90B C 1.0563(9) 1.1117(6) 0.3703(6) 0.110(3) Uani 0.465(5) 1 d D U P A 2
H90C H 1.068768 1.100580 0.409908 0.133 Uiso 0.465(5) 1 calc R . P A 2
H90D H 1.112944 1.083787 0.343404 0.133 Uiso 0.465(5) 1 calc R . P A 2
C91B C 1.0524(10) 1.2066(6) 0.3728(8) 0.158(5) Uani 0.465(5) 1 d D U P A 2
H91C H 1.090187 1.242269 0.410150 0.190 Uiso 0.465(5) 1 calc R . P A 2
H91D H 1.093490 1.220784 0.339584 0.190 Uiso 0.465(5) 1 calc R . P A 2
C92B C 0.9515(10) 1.2295(9) 0.3698(8) 0.135(5) Uani 0.465(5) 1 d D U P A 2
H92C H 0.938146 1.247980 0.332559 0.162 Uiso 0.465(5) 1 calc R . P A 2
H92D H 0.940082 1.280640 0.403416 0.162 Uiso 0.465(5) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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 Y1 Cl1 96.30(3) . . ?
O1 Y1 O2 105.67(5) . . ?
O1 Y1 O3 174.24(5) . . ?
O1 Y1 O4 88.22(5) . . ?
O1 Y1 O5 86.72(5) . . ?
O2 Y1 Cl1 158.00(4) . . ?
O2 Y1 O3 80.07(5) . . ?
O2 Y1 O4 95.31(5) . . ?
O2 Y1 O5 93.23(5) . . ?
O3 Y1 Cl1 77.97(3) . . ?
O4 Y1 Cl1 86.32(4) . . ?
O4 Y1 O3 90.79(5) . . ?
O5 Y1 Cl1 86.84(4) . . ?
O5 Y1 O3 93.50(5) . . ?
O5 Y1 O4 170.99(5) . . ?
C1 O1 Y1 173.40(11) . . ?
C37 O2 Y1 174.58(11) . . ?
C73 O3 Y1 132.73(12) . . ?
C73 O3 C76 107.64(16) . . ?
C76 O3 Y1 119.43(12) . . ?
C77 O4 Y1 122.30(12) . . ?
C80 O4 Y1 122.49(12) . . ?
C80 O4 C77 107.86(16) . . ?
C81 O5 Y1 119.57(11) . . ?
C81 O5 C84 108.68(16) . . ?
C84 O5 Y1 127.98(13) . . ?
O1 C1 C2 120.22(16) . . ?
O1 C1 C6 121.72(16) . . ?
C6 C1 C2 118.06(16) . . ?
C1 C2 C20 120.41(16) . . ?
C3 C2 C1 119.86(17) . . ?
C3 C2 C20 119.71(17) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.96(19) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 116.34(18) . . ?
C3 C4 C33 120.6(2) . . ?
C5 C4 C33 123.0(2) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.37(19) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C7 120.79(16) . . ?
C5 C6 C1 119.36(18) . . ?
C5 C6 C7 119.80(17) . . ?
C6 C7 H7 106.4 . . ?
C6 C7 C8 113.75(17) . . ?
C6 C7 C14 112.11(16) . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C14 111.09(16) . . ?
C14 C7 H7 106.4 . . ?
C9 C8 C7 118.0(2) . . ?
C13 C8 C7 124.2(2) . . ?
C13 C8 C9 117.8(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.1(3) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C7 119.42(19) . . ?
C15 C14 C19 118.5(2) . . ?
C19 C14 C7 122.1(2) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C2 C20 H20 106.7 . . ?
C2 C20 C21 111.16(16) . . ?
C2 C20 C27 113.28(15) . . ?
C21 C20 H20 106.7 . . ?
C27 C20 H20 106.7 . . ?
C27 C20 C21 111.90(16) . . ?
C22 C21 C20 122.9(2) . . ?
C26 C21 C20 118.94(19) . . ?
C26 C21 C22 118.2(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C20 118.67(18) . . ?
C32 C27 C20 122.99(19) . . ?
C32 C27 C28 118.2(2) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.9(2) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C4 C33 C35B 107.8(5) . . ?
C4 C33 C36A 110.1(6) . . ?
C34A C33 C4 111.4(5) . . ?
C34A C33 C36A 104.0(7) . . ?
C34B C33 C4 108.8(7) . . ?
C34B C33 C35B 109.6(11) . . ?
C34B C33 C36B 114.0(12) . . ?
C35A C33 C4 110.6(5) . . ?
C35A C33 C34A 112.0(6) . . ?
C35A C33 C36A 108.5(10) . . ?
C36B C33 C4 112.4(7) . . ?
C36B C33 C35B 103.9(11) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O2 C37 C38 121.64(16) . . ?
O2 C37 C42 120.57(16) . . ?
C38 C37 C42 117.79(15) . . ?
C37 C38 C43 121.62(16) . . ?
C39 C38 C37 119.93(17) . . ?
C39 C38 C43 118.29(16) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.81(18) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 116.57(16) . . ?
C39 C40 C69 122.83(18) . . ?
C41 C40 C69 120.60(18) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 122.92(17) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 C56 119.31(15) . . ?
C41 C42 C37 119.72(17) . . ?
C41 C42 C56 120.77(16) . . ?
C38 C43 H43 107.1 . . ?
C38 C43 C44 111.41(17) . . ?
C38 C43 C50 110.91(16) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C50 112.77(16) . . ?
C50 C43 H43 107.1 . . ?
C45 C44 C43 119.6(2) . . ?
C49 C44 C43 122.87(19) . . ?
C49 C44 C45 117.5(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 121.5(2) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C43 123.5(2) . . ?
C55 C50 C43 118.68(18) . . ?
C55 C50 C51 117.7(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.3(2) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 121.8(2) . . ?
C50 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C42 C56 H56 107.0 . . ?
C42 C56 C57 113.83(15) . . ?
C42 C56 C63 111.57(17) . . ?
C57 C56 H56 107.0 . . ?
C57 C56 C63 110.07(16) . . ?
C63 C56 H56 107.0 . . ?
C58 C57 C56 120.12(19) . . ?
C58 C57 C62 118.2(2) . . ?
C62 C57 C56 121.7(2) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.5(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.5(3) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C56 118.9(2) . . ?
C68 C63 C56 122.95(19) . . ?
C68 C63 C64 118.1(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.9(3) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(3) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.7(3) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C40 C69 C71 109.6(2) . . ?
C70 C69 C40 109.1(2) . . ?
C70 C69 C71 110.1(3) . . ?
C70 C69 C72 109.4(3) . . ?
C72 C69 C40 111.71(19) . . ?
C72 C69 C71 107.0(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C73 H73A 110.7 . . ?
O3 C73 H73B 110.7 . . ?
O3 C73 C74 105.5(2) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
C73 C74 C75 105.2(2) . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
C74 C75 H75A 110.8 . . ?
C74 C75 H75B 110.8 . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 C74 105.0(2) . . ?
C76 C75 H75A 110.8 . . ?
C76 C75 H75B 110.8 . . ?
O3 C76 C75 106.43(18) . . ?
O3 C76 H76A 110.4 . . ?
O3 C76 H76B 110.4 . . ?
C75 C76 H76A 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O4 C77 H77A 110.7 . . ?
O4 C77 H77B 110.7 . . ?
O4 C77 H77C 110.4 . . ?
O4 C77 H77D 110.4 . . ?
O4 C77 C78A 105.4(4) . . ?
O4 C77 C78B 106.8(5) . . ?
H77A C77 H77B 108.8 . . ?
H77C C77 H77D 108.6 . . ?
C78A C77 H77A 110.7 . . ?
C78A C77 H77B 110.7 . . ?
C78B C77 H77C 110.4 . . ?
C78B C77 H77D 110.4 . . ?
C77 C78A H78A 111.3 . . ?
C77 C78A H78B 111.3 . . ?
H78A C78A H78B 109.2 . . ?
C79 C78A C77 102.4(4) . . ?
C79 C78A H78A 111.3 . . ?
C79 C78A H78B 111.3 . . ?
C77 C78B H78C 110.4 . . ?
C77 C78B H78D 110.4 . . ?
H78C C78B H78D 108.6 . . ?
C79 C78B C77 106.4(8) . . ?
C79 C78B H78C 110.4 . . ?
C79 C78B H78D 110.4 . . ?
C78A C79 H79A 111.7 . . ?
C78A C79 H79B 111.7 . . ?
C78B C79 H79C 110.9 . . ?
C78B C79 H79D 110.9 . . ?
C78B C79 C80 104.1(6) . . ?
H79A C79 H79B 109.5 . . ?
H79C C79 H79D 109.0 . . ?
C80 C79 C78A 100.3(4) . . ?
C80 C79 H79A 111.7 . . ?
C80 C79 H79B 111.7 . . ?
C80 C79 H79C 110.9 . . ?
C80 C79 H79D 110.9 . . ?
O4 C80 C79 103.94(19) . . ?
O4 C80 H80A 111.0 . . ?
O4 C80 H80B 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
O5 C81 H81A 110.8 . . ?
O5 C81 H81B 110.8 . . ?
O5 C81 C82 104.95(19) . . ?
H81A C81 H81B 108.8 . . ?
C82 C81 H81A 110.8 . . ?
C82 C81 H81B 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 C81 104.7(2) . . ?
C83 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C82 C83 H83A 109.9 . . ?
C82 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 C82 108.8(2) . . ?
C84 C83 H83A 109.9 . . ?
C84 C83 H83B 109.9 . . ?
O5 C84 C83 106.5(2) . . ?
O5 C84 H84A 110.4 . . ?
O5 C84 H84B 110.4 . . ?
C83 C84 H84A 110.4 . . ?
C83 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C81A O6A C84A 98.4(9) . . ?
O6A C81A H81C 107.9 . . ?
O6A C81A H81D 107.9 . . ?
O6A C81A C82A 117.5(8) . . ?
H81C C81A H81D 107.2 . . ?
C82A C81A H81C 107.9 . . ?
C82A C81A H81D 107.9 . . ?
C81A C82A H82C 111.9 . . ?
C81A C82A H82D 111.9 . . ?
C81A C82A C83A 99.3(7) . . ?
H82C C82A H82D 109.6 . . ?
C83A C82A H82C 111.9 . . ?
C83A C82A H82D 111.9 . . ?
C82A C83A H83C 111.4 . . ?
C82A C83A H83D 111.4 . . ?
H83C C83A H83D 109.3 . . ?
C84A C83A C82A 101.8(10) . . ?
C84A C83A H83C 111.4 . . ?
C84A C83A H83D 111.4 . . ?
O6A C84A H84C 107.2 . . ?
O6A C84A H84D 107.2 . . ?
C83A C84A O6A 120.7(11) . . ?
C83A C84A H84C 107.2 . . ?
C83A C84A H84D 107.2 . . ?
H84C C84A H84D 106.8 . . ?
C84B O6B C81B 100.5(9) . . ?
O6B C81B H81E 112.4 . . ?
O6B C81B H81F 112.4 . . ?
O6B C81B C82B 96.8(8) . . ?
H81E C81B H81F 110.0 . . ?
C82B C81B H81E 112.4 . . ?
C82B C81B H81F 112.4 . . ?
C81B C82B H82E 111.4 . . ?
C81B C82B H82F 111.4 . . ?
H82E C82B H82F 109.2 . . ?
C83B C82B C81B 102.0(9) . . ?
C83B C82B H82E 111.4 . . ?
C83B C82B H82F 111.4 . . ?
C82B C83B H83E 111.9 . . ?
C82B C83B H83F 111.9 . . ?
H83E C83B H83F 109.6 . . ?
C84B C83B C82B 99.5(12) . . ?
C84B C83B H83E 111.9 . . ?
C84B C83B H83F 111.9 . . ?
O6B C84B H84E 105.9 . . ?
O6B C84B H84F 105.9 . . ?
C83B C84B O6B 125.7(12) . . ?
C83B C84B H84E 105.9 . . ?
C83B C84B H84F 105.9 . . ?
H84E C84B H84F 106.2 . . ?
C88A O7A C85A 112.1(9) . . ?
O7A C85A H85A 110.5 . . ?
O7A C85A H85B 110.5 . . ?
H85A C85A H85B 108.7 . . ?
C86A C85A O7A 106.0(10) . . ?
C86A C85A H85A 110.5 . . ?
C86A C85A H85B 110.5 . . ?
C85A C86A H86A 112.2 . . ?
C85A C86A H86B 112.2 . . ?
C85A C86A C87A 98.0(11) . . ?
H86A C86A H86B 109.8 . . ?
C87A C86A H86A 112.2 . . ?
C87A C86A H86B 112.2 . . ?
C86A C87A H87A 111.6 . . ?
C86A C87A H87B 111.6 . . ?
H87A C87A H87B 109.4 . . ?
C88A C87A C86A 101.1(11) . . ?
C88A C87A H87A 111.6 . . ?
C88A C87A H87B 111.6 . . ?
O7A C88A C87A 105.9(11) . . ?
O7A C88A H88A 110.6 . . ?
O7A C88A H88B 110.6 . . ?
C87A C88A H88A 110.6 . . ?
C87A C88A H88B 110.6 . . ?
H88A C88A H88B 108.7 . . ?
C85B O7B C88B 107.9(9) . . ?
O7B C85B H85C 110.0 . . ?
O7B C85B H85D 110.0 . . ?
H85C C85B H85D 108.4 . . ?
C86B C85B O7B 108.6(10) . . ?
C86B C85B H85C 110.0 . . ?
C86B C85B H85D 110.0 . . ?
C85B C86B H86C 110.6 . . ?
C85B C86B H86D 110.6 . . ?
C85B C86B C87B 105.5(11) . . ?
H86C C86B H86D 108.8 . . ?
C87B C86B H86C 110.6 . . ?
C87B C86B H86D 110.6 . . ?
C86B C87B H87C 110.8 . . ?
C86B C87B H87D 110.8 . . ?
H87C C87B H87D 108.9 . . ?
C88B C87B C86B 104.7(10) . . ?
C88B C87B H87C 110.8 . . ?
C88B C87B H87D 110.8 . . ?
O7B C88B H88C 110.4 . . ?
O7B C88B H88D 110.4 . . ?
C87B C88B O7B 106.4(10) . . ?
C87B C88B H88C 110.4 . . ?
C87B C88B H88D 110.4 . . ?
H88C C88B H88D 108.6 . . ?
C92A O8A C89A 107.0(9) . . ?
O8A C89A H89A 110.7 . . ?
O8A C89A H89B 110.7 . . ?
O8A C89A C90A 105.4(8) . . ?
H89A C89A H89B 108.8 . . ?
C90A C89A H89A 110.7 . . ?
C90A C89A H89B 110.7 . . ?
C89A C90A H90A 111.8 . . ?
C89A C90A H90B 111.8 . . ?
H90A C90A H90B 109.6 . . ?
C91A C90A C89A 99.7(9) . . ?
C91A C90A H90A 111.8 . . ?
C91A C90A H90B 111.8 . . ?
C90A C91A H91A 108.8 . . ?
C90A C91A H91B 108.8 . . ?
H91A C91A H91B 107.7 . . ?
C92A C91A C90A 113.6(11) . . ?
C92A C91A H91A 108.8 . . ?
C92A C91A H91B 108.8 . . ?
O8A C92A H92A 108.8 . . ?
O8A C92A H92B 108.8 . . ?
C91A C92A O8A 113.8(11) . . ?
C91A C92A H92A 108.8 . . ?
C91A C92A H92B 108.8 . . ?
H92A C92A H92B 107.7 . . ?
C89B O8B C92B 101.1(10) . . ?
O8B C89B H89C 111.0 . . ?
O8B C89B H89D 111.0 . . ?
O8B C89B C90B 103.8(9) . . ?
H89C C89B H89D 109.0 . . ?
C90B C89B H89C 111.0 . . ?
C90B C89B H89D 111.0 . . ?
C89B C90B H90C 112.3 . . ?
C89B C90B H90D 112.3 . . ?
H90C C90B H90D 109.9 . . ?
C91B C90B C89B 97.3(9) . . ?
C91B C90B H90C 112.3 . . ?
C91B C90B H90D 112.3 . . ?
C90B C91B H91C 109.1 . . ?
C90B C91B H91D 109.1 . . ?
H91C C91B H91D 107.8 . . ?
C92B C91B C90B 112.6(11) . . ?
C92B C91B H91C 109.1 . . ?
C92B C91B H91D 109.1 . . ?
O8B C92B H92C 109.9 . . ?
O8B C92B H92D 110.0 . . ?
C91B C92B O8B 108.7(11) . . ?
C91B C92B H92C 109.9 . . ?
C91B C92B H92D 109.9 . . ?
H92C C92B H92D 108.3 . . ?
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
Y1 Cl1 2.6455(4) . ?
Y1 O1 2.1034(12) . ?
Y1 O2 2.1231(11) . ?
Y1 O3 2.4210(13) . ?
Y1 O4 2.3680(13) . ?
Y1 O5 2.3332(13) . ?
O1 C1 1.338(2) . ?
O2 C37 1.338(2) . ?
O3 C73 1.449(2) . ?
O3 C76 1.461(2) . ?
O4 C77 1.466(3) . ?
O4 C80 1.462(2) . ?
O5 C81 1.457(3) . ?
O5 C84 1.459(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.414(2) . ?
C2 C3 1.391(3) . ?
C2 C20 1.518(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.392(3) . ?
C4 C33 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.519(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(3) . ?
C7 C14 1.532(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.532(3) . ?
C20 C27 1.525(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 C32 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34A 1.520(7) . ?
C33 C34B 1.483(11) . ?
C33 C35A 1.475(8) . ?
C33 C35B 1.551(9) . ?
C33 C36A 1.549(10) . ?
C33 C36B 1.504(11) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C38 1.405(3) . ?
C37 C42 1.419(2) . ?
C38 C39 1.396(3) . ?
C38 C43 1.523(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 C41 1.391(3) . ?
C40 C69 1.531(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(2) . ?
C42 C56 1.521(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.532(3) . ?
C43 C50 1.532(3) . ?
C44 C45 1.392(3) . ?
C44 C49 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(3) . ?
C50 C55 1.386(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(3) . ?
C55 H55 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.523(3) . ?
C56 C63 1.531(3) . ?
C57 C58 1.376(4) . ?
C57 C62 1.397(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(3) . ?
C63 C68 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.397(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.508(4) . ?
C69 C71 1.544(4) . ?
C69 C72 1.526(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.450(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.498(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.496(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 C78A 1.525(7) . ?
C77 C78B 1.480(11) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78A C79 1.512(8) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79 1.475(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 C80 1.511(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.516(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.487(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.464(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O6A C81A 1.251(9) . ?
O6A C84A 1.513(13) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.546(10) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C83A 1.571(10) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.285(14) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
O6B C81B 1.479(11) . ?
O6B C84B 1.375(10) . ?
C81B H81E 0.9900 . ?
C81B H81F 0.9900 . ?
C81B C82B 1.557(13) . ?
C82B H82E 0.9900 . ?
C82B H82F 0.9900 . ?
C82B C83B 1.507(14) . ?
C83B H83E 0.9900 . ?
C83B H83F 0.9900 . ?
C83B C84B 1.153(12) . ?
C84B H84E 0.9900 . ?
C84B H84F 0.9900 . ?
O7A C85A 1.473(10) . ?
O7A C88A 1.367(13) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85A C86A 1.448(16) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C86A C87A 1.660(17) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.460(16) . ?
C88A H88A 0.9900 . ?
C88A H88B 0.9900 . ?
O7B C85B 1.454(13) . ?
O7B C88B 1.485(12) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C85B C86B 1.451(16) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C86B C87B 1.535(17) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C87B C88B 1.463(15) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
O8A C89A 1.438(10) . ?
O8A C92A 1.411(8) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89A C90A 1.539(11) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90A C91A 1.515(12) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91A C92A 1.185(12) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
O8B C89B 1.414(12) . ?
O8B C92B 1.454(14) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C89B C90B 1.542(11) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90B C91B 1.456(11) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91B C92B 1.297(14) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
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
Y1 O3 C73 C74 -146.9(2) . . . . ?
Y1 O3 C76 C75 163.98(19) . . . . ?
Y1 O4 C77 C78A 151.6(4) . . . . ?
Y1 O4 C77 C78B 141.7(8) . . . . ?
Y1 O4 C80 C79 -124.52(16) . . . . ?
Y1 O5 C81 C82 174.72(14) . . . . ?
Y1 O5 C84 C83 175.1(2) . . . . ?
O1 C1 C2 C3 178.30(16) . . . . ?
O1 C1 C2 C20 -0.2(3) . . . . ?
O1 C1 C6 C5 -178.48(16) . . . . ?
O1 C1 C6 C7 -0.9(3) . . . . ?
O2 C37 C38 C39 175.00(17) . . . . ?
O2 C37 C38 C43 -9.7(3) . . . . ?
O2 C37 C42 C41 -174.07(17) . . . . ?
O2 C37 C42 C56 11.0(3) . . . . ?
O3 C73 C74 C75 -32.8(4) . . . . ?
O4 C77 C78A C79 -27.4(7) . . . . ?
O4 C77 C78B C79 -12.4(13) . . . . ?
O5 C81 C82 C83 23.2(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C20 C21 -141.37(18) . . . . ?
C1 C2 C20 C27 91.6(2) . . . . ?
C1 C6 C7 C8 -103.2(2) . . . . ?
C1 C6 C7 C14 129.73(18) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C1 C6 C7 178.97(16) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C33 -177.50(19) . . . . ?
C2 C20 C21 C22 -112.5(3) . . . . ?
C2 C20 C21 C26 65.8(2) . . . . ?
C2 C20 C27 C28 -151.12(18) . . . . ?
C2 C20 C27 C32 33.3(3) . . . . ?
C3 C2 C20 C21 40.1(2) . . . . ?
C3 C2 C20 C27 -86.9(2) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C3 C4 C33 C34A -59.9(5) . . . . ?
C3 C4 C33 C34B -66.1(10) . . . . ?
C3 C4 C33 C35A 65.4(6) . . . . ?
C3 C4 C33 C35B 52.7(8) . . . . ?
C3 C4 C33 C36A -174.7(8) . . . . ?
C3 C4 C33 C36B 166.6(11) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 -177.21(18) . . . . ?
C5 C4 C33 C34A 120.9(4) . . . . ?
C5 C4 C33 C34B 114.7(10) . . . . ?
C5 C4 C33 C35A -113.8(6) . . . . ?
C5 C4 C33 C35B -126.5(8) . . . . ?
C5 C4 C33 C36A 6.1(9) . . . . ?
C5 C4 C33 C36B -12.6(11) . . . . ?
C5 C6 C7 C8 74.4(2) . . . . ?
C5 C6 C7 C14 -52.7(2) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
C6 C1 C2 C20 179.91(16) . . . . ?
C6 C7 C8 C9 173.8(2) . . . . ?
C6 C7 C8 C13 -5.3(3) . . . . ?
C6 C7 C14 C15 -94.5(2) . . . . ?
C6 C7 C14 C19 85.5(3) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C7 C8 C13 C12 179.7(2) . . . . ?
C7 C14 C15 C16 177.7(2) . . . . ?
C7 C14 C19 C18 -177.7(3) . . . . ?
C8 C7 C14 C15 137.0(2) . . . . ?
C8 C7 C14 C19 -43.0(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 C7 C8 C9 -58.6(3) . . . . ?
C14 C7 C8 C13 122.3(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C14 C19 C18 2.3(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C19 C14 C15 C16 -2.3(3) . . . . ?
C20 C2 C3 C4 178.51(18) . . . . ?
C20 C21 C22 C23 179.0(3) . . . . ?
C20 C21 C26 C25 180.0(2) . . . . ?
C20 C27 C28 C29 -176.7(2) . . . . ?
C20 C27 C32 C31 175.4(2) . . . . ?
C21 C20 C27 C28 82.3(2) . . . . ?
C21 C20 C27 C32 -93.3(2) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 1.2(4) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C27 C20 C21 C22 15.2(3) . . . . ?
C27 C20 C21 C26 -166.4(2) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C28 C27 C32 C31 -0.2(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
C32 C27 C28 C29 -0.9(3) . . . . ?
C33 C4 C5 C6 177.28(19) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C37 C38 C43 C44 -90.3(2) . . . . ?
C37 C38 C43 C50 143.17(18) . . . . ?
C37 C42 C56 C57 -151.78(18) . . . . ?
C37 C42 C56 C63 82.9(2) . . . . ?
C38 C37 C42 C41 6.1(3) . . . . ?
C38 C37 C42 C56 -168.80(17) . . . . ?
C38 C39 C40 C41 1.9(3) . . . . ?
C38 C39 C40 C69 -178.3(2) . . . . ?
C38 C43 C44 C45 157.05(19) . . . . ?
C38 C43 C44 C49 -24.7(3) . . . . ?
C38 C43 C50 C51 113.4(2) . . . . ?
C38 C43 C50 C55 -63.5(2) . . . . ?
C39 C38 C43 C44 85.1(2) . . . . ?
C39 C38 C43 C50 -41.4(2) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C39 C40 C69 C70 112.1(3) . . . . ?
C39 C40 C69 C71 -127.3(2) . . . . ?
C39 C40 C69 C72 -8.9(3) . . . . ?
C40 C41 C42 C37 -3.1(3) . . . . ?
C40 C41 C42 C56 171.69(19) . . . . ?
C41 C40 C69 C70 -68.1(3) . . . . ?
C41 C40 C69 C71 52.5(3) . . . . ?
C41 C40 C69 C72 170.9(2) . . . . ?
C41 C42 C56 C57 33.4(3) . . . . ?
C41 C42 C56 C63 -91.9(2) . . . . ?
C42 C37 C38 C39 -5.2(3) . . . . ?
C42 C37 C38 C43 170.15(17) . . . . ?
C42 C56 C57 C58 95.7(2) . . . . ?
C42 C56 C57 C62 -84.3(2) . . . . ?
C42 C56 C63 C64 -163.27(18) . . . . ?
C42 C56 C63 C68 19.8(3) . . . . ?
C43 C38 C39 C40 -174.28(19) . . . . ?
C43 C44 C45 C46 178.8(2) . . . . ?
C43 C44 C49 C48 -178.5(2) . . . . ?
C43 C50 C51 C52 -176.9(2) . . . . ?
C43 C50 C55 C54 176.9(2) . . . . ?
C44 C43 C50 C51 -12.4(3) . . . . ?
C44 C43 C50 C55 170.78(18) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C45 C44 C49 C48 -0.3(4) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C47 C48 C49 0.1(4) . . . . ?
C47 C48 C49 C44 0.0(5) . . . . ?
C49 C44 C45 C46 0.5(3) . . . . ?
C50 C43 C44 C45 -77.5(2) . . . . ?
C50 C43 C44 C49 100.8(2) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C50 C55 C54 -0.1(3) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 0.3(4) . . . . ?
C55 C50 C51 C52 0.0(3) . . . . ?
C56 C57 C58 C59 179.9(2) . . . . ?
C56 C57 C62 C61 178.5(2) . . . . ?
C56 C63 C64 C65 -177.4(2) . . . . ?
C56 C63 C68 C67 176.9(2) . . . . ?
C57 C56 C63 C64 69.4(2) . . . . ?
C57 C56 C63 C68 -107.6(2) . . . . ?
C57 C58 C59 C60 1.6(4) . . . . ?
C58 C57 C62 C61 -1.5(3) . . . . ?
C58 C59 C60 C61 -1.5(4) . . . . ?
C59 C60 C61 C62 -0.1(4) . . . . ?
C60 C61 C62 C57 1.7(4) . . . . ?
C62 C57 C58 C59 -0.1(4) . . . . ?
C63 C56 C57 C58 -138.2(2) . . . . ?
C63 C56 C57 C62 41.8(3) . . . . ?
C63 C64 C65 C66 0.2(4) . . . . ?
C64 C63 C68 C67 0.0(3) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
C65 C66 C67 C68 -0.6(5) . . . . ?
C66 C67 C68 C63 0.5(4) . . . . ?
C68 C63 C64 C65 -0.3(3) . . . . ?
C69 C40 C41 C42 179.3(2) . . . . ?
C73 O3 C76 C75 -11.6(3) . . . . ?
C73 C74 C75 C76 25.4(4) . . . . ?
C74 C75 C76 O3 -8.5(4) . . . . ?
C76 O3 C73 C74 27.9(3) . . . . ?
C77 O4 C80 C79 26.0(2) . . . . ?
C77 C78A C79 C80 42.2(6) . . . . ?
C77 C78B C79 C80 28.1(12) . . . . ?
C78A C79 C80 O4 -42.4(4) . . . . ?
C78B C79 C80 O4 -33.2(7) . . . . ?
C80 O4 C77 C78A 1.0(5) . . . . ?
C80 O4 C77 C78B -8.9(8) . . . . ?
C81 O5 C84 C83 17.4(3) . . . . ?
C81 C82 C83 C84 -13.1(4) . . . . ?
C82 C83 C84 O5 -2.0(4) . . . . ?
C84 O5 C81 C82 -25.4(2) . . . . ?
O6A C81A C82A C83A -12.1(11) . . . . ?
C81A O6A C84A C83A -14.8(17) . . . . ?
C81A C82A C83A C84A 1.5(12) . . . . ?
C82A C83A C84A O6A 7.6(17) . . . . ?
C84A O6A C81A C82A 15.1(12) . . . . ?
O6B C81B C82B C83B -37.5(14) . . . . ?
C81B O6B C84B C83B -7(2) . . . . ?
C81B C82B C83B C84B 34.1(17) . . . . ?
C82B C83B C84B O6B -18(2) . . . . ?
C84B O6B C81B C82B 27.4(15) . . . . ?
O7A C85A C86A C87A -31.7(14) . . . . ?
C85A O7A C88A C87A 14.8(13) . . . . ?
C85A C86A C87A C88A 40.1(15) . . . . ?
C86A C87A C88A O7A -33.4(15) . . . . ?
C88A O7A C85A C86A 13.9(14) . . . . ?
O7B C85B C86B C87B 16.2(17) . . . . ?
C85B O7B C88B C87B -15.8(15) . . . . ?
C85B C86B C87B C88B -25.7(15) . . . . ?
C86B C87B C88B O7B 25.1(14) . . . . ?
C88B O7B C85B C86B -0.8(17) . . . . ?
O8A C89A C90A C91A -0.8(19) . . . . ?
C89A O8A C92A C91A -6.6(19) . . . . ?
C89A C90A C91A C92A -3(2) . . . . ?
C90A C91A C92A O8A 6(2) . . . . ?
C92A O8A C89A C90A 3.9(17) . . . . ?
O8B C89B C90B C91B -35.7(17) . . . . ?
C89B O8B C92B C91B -30.0(19) . . . . ?
C89B C90B C91B C92B 18(2) . . . . ?
C90B C91B C92B O8B 6(2) . . . . ?
C92B O8B C89B C90B 40.0(17) . . . . ?
