#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:51:13 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718990.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_7718990
loop_
_publ_author_name
'Pagliaricci, Sara'
'Pagliaricci, Noemi'
'Tombesi, Alessia'
'Pettinari, Claudio'
'Cuccioloni, Massimiliano'
'Juricic, Helena'
'Galindo, Agustín'
'Fadaei-Tirani, Farzaneh'
'Pettinari, Riccardo'
'Marchetti, Fabio'
_publ_section_title
;
 Ruthenium(II)-bisdemethoxycurcumin conjugate complexes as potent
 antitumour agents through simultaneous inhibition of 20S proteasome and
 HMG-CoA reductase.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11324
_journal_page_last               11336
_journal_paper_doi               10.1039/d5dt01240f
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C33 H40 O6'
_chemical_formula_sum            'C33 H40 O6'
_chemical_formula_weight         532.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.941(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.834(2)
_cell_length_b                   5.5718(2)
_cell_length_c                   49.959(2)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      50.8080
_cell_measurement_theta_min      2.1230
_cell_volume                     11621.9(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  25.00   0.50    2.00    --   30.82 -99.00  30.00   58
  2  ω     -7.00  18.00   0.50    2.00    --   30.82 -99.00   0.00   50
  3  ω    -15.00  10.00   0.50    2.00    --   30.82 -19.00-180.00   50
  4  ω     12.00  37.00   0.50    2.00    --   18.00  92.00-170.98   50
  5  ω     15.00  40.00   0.50    2.00    --   18.00  87.00 171.02   50
  6  ω    -66.00 -24.00   0.50    2.00    --  -31.33 -19.00 150.00   84
  7  ω     46.00  74.00   0.50    2.00    --   30.24  50.00-153.25   56
  8  ω     36.00  64.00   0.50    2.00    --   30.24  76.00 157.34   56
  9  ω     27.00  52.00   0.50    2.00    --   22.00  75.00 151.12   50
 10  ω     45.00  71.00   0.50    2.00    --   30.24  57.00 126.75   52
 11  ω     43.00  69.00   0.50    2.00    --   30.24  68.00 108.68   52
 12  ω    -20.00   5.00   0.50    2.00    --  -31.33  53.00  -0.06   50
 13  ω    -20.00   8.00   0.50    2.00    --  -31.33  44.00 -89.33   56
 14  ω    -17.00   9.00   0.50    2.00    --  -31.33  19.00 -60.00   52
 15  ω    -17.00   8.00   0.50    2.00    --  -31.33  19.00-150.00   50
 16  ω    -17.00  13.00   0.50    2.00    --  -31.33  19.00 -30.00   60
 17  ω    -16.00  14.00   0.50    2.00    --  -31.33  19.00-180.00   60
 18  ω    -10.00  15.00   0.50    2.00    --  -31.33  19.00  30.00   50
 19  ω    -17.00  12.00   0.50    2.00    --  -31.33  19.00  60.00   58
 20  ω    -10.00  15.00   0.50    2.00    --  -31.33  19.00 120.00   50
 21  ω    -13.00  15.00   0.50    2.00    --  -31.33  19.00 150.00   56
 22  ω    -43.00   3.00   0.50    2.00    --  -31.33 102.00  30.12   92
 23  ω    -58.00 -30.00   0.50    2.00    --  -31.33 125.00 -90.00   56
 24  ω    -54.00 -18.00   0.50    2.00    --  -31.33 125.00-120.00   72
 25  ω    -26.00   5.00   0.50    2.00    --  -31.33 102.00-121.33   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0348667000
_diffrn_orient_matrix_UB_12      0.0772146000
_diffrn_orient_matrix_UB_13      -0.0096110000
_diffrn_orient_matrix_UB_21      -0.0098170000
_diffrn_orient_matrix_UB_22      -0.1000384000
_diffrn_orient_matrix_UB_23      -0.0317270000
_diffrn_orient_matrix_UB_31      -0.0069846000
_diffrn_orient_matrix_UB_32      -0.2459811000
_diffrn_orient_matrix_UB_33      0.0098665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            57074
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        51.402
_diffrn_reflns_theta_max         51.402
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.135a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 2677 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2833
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     4063
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.1070
_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)+(0.1525P)²+26.6033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2675
_refine_ls_wR_factor_ref         0.3317
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                11117
_reflns_number_total             21992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01240f3.cif
_cod_data_source_block           hl2b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7718990--7718993.cif.
;
_cod_original_cell_volume        11621.8(11)
_cod_database_code               7718990
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C33 H40 O6'
_chemical_oxdiff_usercomment     'crystallised from DCM, EtOH'
_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   0.987
_shelx_estimated_absorpt_t_min   0.773
_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, All O(H) groups
2. Restrained distances
 C139-C138
 1.4 with sigma of 0.02
 C138-C137 = C137-C136 = C136-C135 = C135-C134 = C134-C133
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C72(H72A,H72B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C97(H97A,H97B), C98(H98A,H98B), C101(H10D,H10E), C102(H10F,H10G), C103(H10H,
 H10I), C104(H10J,H10K), C105(H10L,H10M), C127(H12A,H12B), C128(H12C,H12D),
 C129(H12E,H12F), C130(H13A,H13B), C131(H13C,H13D), C134(H13K,H13L), C135(H13M,
 H13N), C136(H13O,H13P), C137(H13Q,H13R), C138(H13S,H13T), C160(H16A,H16B),
 C161(H16C,H16D), C162(H16E,H16F), C163(H16G,H16H), C164(H16I,H16J), C167(H16Q,
 H16R), C168(H16S,H16T), C169(H16U,H16V), C170(H17A,H17B), C171(H17C,H17D),
 C193(H19A,H19B), C194(H19C,H19D), C195(H19E,H19F), C196(H19G,H19H), C197(H19I,
 H19J), C200(H20A,H20B), C201(H20C,H20D), C202(H20E,H20F), C203(H20G,H20H),
 C204(H20I,H20J), C226(H22C,H22D), C227(H22E,H22F), C228(H22G,H22H), C229(H22I,
 H22J), C230(H23C,H23D), C233(H23K,H23L), C234(H23M,H23N), C235(H23O,H23P),
 C236(H23Q,H23R), C237(H23S,H23T), C259(H25C,H25D), C260(H26D,H26E), C261(H26F,
 H26G), C262(H26H,H26I), C263(H26J,H26K)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C41(H41), C42(H42), C44(H44), C45(H45),
  C47(H47), C48(H48), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56),
 C57(H57), C59(H59), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81),
  C83(H83), C85(H85), C86(H86), C88(H88), C89(H89), C91(H91), C92(H92),
 C108(H108), C109(H109), C111(H111), C112(H112), C113(H113), C114(H114),
 C116(H116), C118(H118), C119(H119), C121(H121), C122(H122), C124(H124),
 C125(H125), C141(H141), C142(H142), C144(H144), C145(H145), C146(H146),
 C147(H147), C149(H149), C151(H151), C152(H152), C154(H154), C155(H155),
 C157(H157), C158(H158), C174(H174), C175(H175), C177(H177), C178(H178),
 C179(H179), C180(H180), C182(H182), C184(H184), C185(H185), C187(H187),
 C188(H188), C190(H190), C191(H191), C207(H207), C208(H208), C210(H210),
 C211(H211), C212(H212), C213(H213), C215(H215), C217(H217), C218(H218),
 C220(H220), C221(H221), C223(H223), C224(H224), C240(H240), C241(H241),
 C243(H243), C244(H244), C245(H245), C246(H246), C248(H248), C250(H250),
 C251(H251), C253(H253), C254(H254), C256(H256), C257(H257)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C),
 C132(H13E,H13F,H13G), C133(H13H,H13I,H13J), C165(H16K,H16L,H16M), C166(H16N,
 H16O,H16P), C198(H19K,H19L,H19M), C199(H19N,H19O,H19P), C231(H23E,H23F,H23G),
 C232(H23H,H23I,H23J), C264(H26L,H26M,H26N)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O9(H9), O15(H15A), O22(H22), O27(H27), O34(H34), O40(H40), O45(H45A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.700
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.9427(3) 1.092(3) 0.9710(3) 0.072(3) Uani 1 1 d . U . . .
H1 H 0.948227 1.135227 0.957896 0.108 Uiso 1 1 calc R U . . .
O2 O 0.9831(3) 1.114(2) 0.9493(2) 0.067(3) Uani 1 1 d . U . . .
O3 O 1.0825(3) 0.269(2) 0.8792(2) 0.071(3) Uani 1 1 d . U . . .
O4 O 1.1199(3) 0.526(2) 0.8800(3) 0.074(3) Uani 1 1 d . U . . .
O5 O 0.8345(3) 0.292(2) 1.0341(2) 0.066(2) Uani 1 1 d . U . . .
O6 O 0.8388(3) 0.535(2) 1.0698(3) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.8540(4) 0.435(3) 1.0259(4) 0.066(3) Uani 1 1 d . U . . .
C2 C 0.8431(4) 0.658(3) 1.0113(4) 0.070(3) Uani 1 1 d . U . . .
H2 H 0.823007 0.720602 1.008317 0.085 Uiso 1 1 calc R U . . .
C3 C 0.8613(4) 0.780(4) 1.0015(4) 0.070(3) Uani 1 1 d . U . . .
H3 H 0.854655 0.933533 0.992669 0.084 Uiso 1 1 calc R U . . .
C4 C 0.8895(4) 0.683(4) 1.0041(4) 0.069(3) Uani 1 1 d . U . . .
C5 C 0.9000(4) 0.465(3) 1.0182(4) 0.067(3) Uani 1 1 d . U . . .
H5 H 0.919831 0.401331 1.020549 0.080 Uiso 1 1 calc R U . . .
C6 C 0.8825(4) 0.344(3) 1.0286(3) 0.064(3) Uani 1 1 d . U . . .
H6 H 0.889774 0.192432 1.037992 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9079(4) 0.826(4) 0.9918(3) 0.067(3) Uani 1 1 d . U . . .
H7 H 0.901724 0.985698 0.985047 0.081 Uiso 1 1 calc R U . . .
C8 C 0.9323(4) 0.730(4) 0.9903(3) 0.068(3) Uani 1 1 d . U . . .
H8 H 0.939003 0.571648 0.997168 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9496(5) 0.882(4) 0.9772(4) 0.069(3) Uani 1 1 d . U . . .
C10 C 0.9727(4) 0.783(4) 0.9720(3) 0.067(3) Uani 1 1 d . U . . .
H10 H 0.980184 0.627737 0.980139 0.080 Uiso 1 1 calc R U . . .
C11 C 0.9868(5) 0.891(4) 0.9554(4) 0.063(3) Uani 1 1 d . U . . .
C12 C 1.0071(4) 0.753(4) 0.9464(3) 0.062(3) Uani 1 1 d . U . . .
H12 H 1.012495 0.594480 0.953894 0.074 Uiso 1 1 calc R U . . .
C13 C 1.0184(4) 0.832(3) 0.9286(3) 0.059(3) Uani 1 1 d . U . . .
H13 H 1.014221 0.994262 0.922294 0.071 Uiso 1 1 calc R U . . .
C14 C 1.0377(4) 0.686(3) 0.9172(4) 0.060(3) Uani 1 1 d . U . . .
C15 C 1.0511(4) 0.468(3) 0.9291(4) 0.063(3) Uani 1 1 d . U . . .
H15 H 1.048945 0.405624 0.945741 0.075 Uiso 1 1 calc R U . . .
C16 C 1.0680(4) 0.336(4) 0.9171(4) 0.066(3) Uani 1 1 d . U . . .
H16 H 1.077358 0.185626 0.925589 0.079 Uiso 1 1 calc R U . . .
C17 C 1.0707(4) 0.426(4) 0.8929(4) 0.066(3) Uani 1 1 d . U . . .
C18 C 1.0569(4) 0.643(3) 0.8796(4) 0.066(3) Uani 1 1 d . U . . .
H18 H 1.057953 0.698133 0.862080 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0417(4) 0.778(4) 0.8926(4) 0.064(3) Uani 1 1 d . U . . .
H19 H 1.033852 0.933340 0.884982 0.076 Uiso 1 1 calc R U . . .
C20 C 1.1077(5) 0.336(4) 0.8738(4) 0.072(3) Uani 1 1 d . U . . .
C21 C 1.1148(4) 0.134(4) 0.8584(4) 0.073(3) Uani 1 1 d . U . . .
H21A H 1.094822 0.090998 0.840287 0.088 Uiso 1 1 calc R U . . .
H21B H 1.121210 -0.007072 0.871889 0.088 Uiso 1 1 calc R U . . .
C22 C 1.1410(4) 0.184(4) 0.8488(4) 0.077(3) Uani 1 1 d . U . . .
H22A H 1.136048 0.336433 0.837419 0.093 Uiso 1 1 calc R U . . .
H22B H 1.161665 0.204098 0.866980 0.093 Uiso 1 1 calc R U . . .
C23 C 1.1443(4) -0.015(4) 0.8295(4) 0.080(4) Uani 1 1 d . U . . .
H23A H 1.148174 -0.169114 0.840501 0.096 Uiso 1 1 calc R U . . .
H23B H 1.123868 -0.030296 0.810867 0.096 Uiso 1 1 calc R U . . .
C24 C 1.1710(5) 0.029(4) 0.8213(4) 0.084(4) Uani 1 1 d . U . . .
H24A H 1.167816 0.186985 0.811318 0.100 Uiso 1 1 calc R U . . .
H24B H 1.191598 0.033598 0.839821 0.100 Uiso 1 1 calc R U . . .
C25 C 1.1727(5) -0.159(4) 0.8010(4) 0.085(4) Uani 1 1 d . U . . .
H25A H 1.152071 -0.163622 0.782424 0.102 Uiso 1 1 calc R U . . .
H25B H 1.175703 -0.317576 0.810919 0.102 Uiso 1 1 calc R U . . .
C26 C 1.1998(5) -0.117(4) 0.7926(4) 0.098(6) Uani 1 1 d . U . . .
H26A H 1.219244 -0.070882 0.810562 0.147 Uiso 1 1 calc R U . . .
H26B H 1.193763 0.011204 0.777630 0.147 Uiso 1 1 calc R U . . .
H26C H 1.203840 -0.265123 0.784243 0.147 Uiso 1 1 calc R U . . .
C27 C 0.8268(4) 0.355(4) 1.0559(4) 0.066(3) Uani 1 1 d . U . . .
C28 C 0.8076(4) 0.167(3) 1.0604(4) 0.071(3) Uani 1 1 d . U . . .
H28A H 0.818949 0.011123 1.063522 0.085 Uiso 1 1 calc R U . . .
H28B H 0.786884 0.152384 1.042090 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8017(4) 0.219(4) 1.0867(4) 0.073(3) Uani 1 1 d . U . . .
H29A H 0.792335 0.381121 1.084574 0.087 Uiso 1 1 calc R U . . .
H29B H 0.822178 0.215148 1.105296 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7786(4) 0.032(4) 1.0888(4) 0.075(3) Uani 1 1 d . U . . .
H30A H 0.758030 0.041144 1.070269 0.091 Uiso 1 1 calc R U . . .
H30B H 0.787635 -0.129629 1.089639 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7720(4) 0.059(4) 1.1144(4) 0.081(4) Uani 1 1 d . U . . .
H31A H 0.762292 0.218930 1.113185 0.097 Uiso 1 1 calc R U . . .
H31B H 0.792641 0.056085 1.132900 0.097 Uiso 1 1 calc R U . . .
C32 C 0.7502(5) -0.127(4) 1.1175(4) 0.085(4) Uani 1 1 d . U . . .
H32A H 0.729609 -0.124670 1.098988 0.102 Uiso 1 1 calc R U . . .
H32B H 0.759975 -0.287074 1.118814 0.102 Uiso 1 1 calc R U . . .
C33 C 0.7435(5) -0.098(4) 1.1437(4) 0.097(5) Uani 1 1 d . U . . .
H33A H 0.763730 -0.091006 1.162155 0.145 Uiso 1 1 calc R U . . .
H33B H 0.730880 -0.235503 1.144630 0.145 Uiso 1 1 calc R U . . .
H33C H 0.731404 0.050057 1.141440 0.145 Uiso 1 1 calc R U . . .
O7 O 0.8434(3) 0.504(2) 0.8241(2) 0.061(3) Uani 1 1 d . U . . .
O8 O 0.8467(3) 0.249(2) 0.7918(2) 0.064(2) Uani 1 1 d . U . . .
O9 O 0.9498(3) 1.106(2) 0.7268(3) 0.061(3) Uani 1 1 d . U . . .
H9 H 0.964444 1.181634 0.725202 0.091 Uiso 1 1 calc R U . . .
O10 O 0.9895(3) 1.169(2) 0.7047(2) 0.063(3) Uani 1 1 d . U . . .
O11 O 1.0764(2) 0.362(2) 0.6186(2) 0.053(2) Uani 1 1 d . U . . .
O12 O 1.1185(3) 0.579(2) 0.6257(3) 0.062(3) Uani 1 1 d . U . . .
C34 C 0.7438(4) -0.203(4) 0.8883(4) 0.091(5) Uani 1 1 d . U . . .
H34A H 0.763347 -0.196250 0.907388 0.137 Uiso 1 1 calc R U . . .
H34B H 0.731068 -0.343125 0.888192 0.137 Uiso 1 1 calc R U . . .
H34C H 0.731224 -0.056767 0.885780 0.137 Uiso 1 1 calc R U . . .
C35 C 0.7521(4) -0.223(4) 0.8640(4) 0.077(4) Uani 1 1 d . U . . .
H35A H 0.732192 -0.223808 0.844801 0.092 Uiso 1 1 calc R U . . .
H35B H 0.762995 -0.378671 0.865707 0.092 Uiso 1 1 calc R U . . .
C36 C 0.7735(4) -0.027(4) 0.8628(4) 0.069(3) Uani 1 1 d . U . . .
H36A H 0.762126 0.127811 0.860568 0.083 Uiso 1 1 calc R U . . .
H36B H 0.792832 -0.022363 0.882408 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7838(4) -0.037(3) 0.8397(4) 0.065(3) Uani 1 1 d . U . . .
H37A H 0.764401 -0.036293 0.820045 0.078 Uiso 1 1 calc R U . . .
H37B H 0.794455 -0.193991 0.841472 0.078 Uiso 1 1 calc R U . . .
C38 C 0.8061(4) 0.155(3) 0.8386(4) 0.062(3) Uani 1 1 d . U . . .
H38A H 0.795076 0.311953 0.835020 0.074 Uiso 1 1 calc R U . . .
H38B H 0.825188 0.162583 0.858454 0.074 Uiso 1 1 calc R U . . .
C39 C 0.8165(4) 0.114(3) 0.8155(4) 0.059(3) Uani 1 1 d . U . . .
H39A H 0.797245 0.091011 0.795998 0.071 Uiso 1 1 calc R U . . .
H39B H 0.829030 -0.036211 0.820182 0.071 Uiso 1 1 calc R U . . .
C40 C 0.8373(4) 0.321(3) 0.8117(4) 0.055(3) Uani 1 1 d . U . . .
C41 C 0.8542(5) 0.622(3) 0.7702(4) 0.066(3) Uani 1 1 d . U . . .
H41 H 0.834153 0.678680 0.768100 0.079 Uiso 1 1 calc R U . . .
C42 C 0.8721(4) 0.760(3) 0.7600(3) 0.063(3) Uani 1 1 d . U . . .
H42 H 0.864927 0.915136 0.751887 0.076 Uiso 1 1 calc R U . . .
C43 C 0.9013(4) 0.668(3) 0.7618(3) 0.056(3) Uani 1 1 d . U . . .
C44 C 0.9118(4) 0.456(3) 0.7753(3) 0.054(3) Uani 1 1 d . U . . .
H44 H 0.931457 0.397848 0.776628 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8965(4) 0.318(3) 0.7873(3) 0.058(3) Uani 1 1 d . U . . .
H45 H 0.905760 0.174343 0.797800 0.070 Uiso 1 1 calc R U . . .
C46 C 0.8659(5) 0.399(3) 0.7834(4) 0.061(3) Uani 1 1 d . U . . .
C47 C 0.9173(4) 0.819(4) 0.7490(3) 0.059(3) Uani 1 1 d . U . . .
H47 H 0.910132 0.978589 0.743091 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9417(4) 0.733(4) 0.7458(3) 0.060(3) Uani 1 1 d . U . . .
H48 H 0.948877 0.573455 0.751518 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9578(5) 0.892(4) 0.7330(4) 0.062(3) Uani 1 1 d . U . . .
C50 C 0.9814(4) 0.812(4) 0.7268(3) 0.059(3) Uani 1 1 d . U . . .
H50 H 0.990172 0.658114 0.734041 0.071 Uiso 1 1 calc R U . . .
C51 C 0.9941(5) 0.944(4) 0.7103(4) 0.058(3) Uani 1 1 d . U . . .
C52 C 1.0132(4) 0.818(3) 0.6997(3) 0.054(3) Uani 1 1 d . U . . .
H52 H 1.019004 0.658135 0.706795 0.065 Uiso 1 1 calc R U . . .
C53 C 1.0236(4) 0.899(3) 0.6809(3) 0.050(3) Uani 1 1 d . U . . .
H53 H 1.020239 1.065342 0.676329 0.060 Uiso 1 1 calc R U . . .
C54 C 1.0398(4) 0.769(3) 0.6662(3) 0.047(2) Uani 1 1 d . U . . .
C55 C 1.0545(4) 0.552(3) 0.6768(3) 0.048(3) Uani 1 1 d . U . . .
H55 H 1.055128 0.488552 0.694722 0.058 Uiso 1 1 calc R U . . .
C56 C 1.0683(4) 0.423(3) 0.6621(3) 0.049(3) Uani 1 1 d . U . . .
H56 H 1.078756 0.274582 0.670085 0.058 Uiso 1 1 calc R U . . .
C57 C 1.0529(3) 0.736(3) 0.6242(3) 0.044(3) Uani 1 1 d . U . . .
H57 H 1.051973 0.800060 0.606169 0.053 Uiso 1 1 calc R U . . .
C58 C 1.0669(4) 0.514(3) 0.6348(4) 0.046(2) Uani 1 1 d . U . . .
C59 C 1.0404(3) 0.861(3) 0.6404(3) 0.045(3) Uani 1 1 d . U . . .
H59 H 1.031902 1.016562 0.633658 0.054 Uiso 1 1 calc R U . . .
C60 C 1.1039(4) 0.403(3) 0.6160(4) 0.051(3) Uani 1 1 d . U . . .
C61 C 1.1085(4) 0.203(3) 0.5996(3) 0.050(3) Uani 1 1 d . U . . .
H61A H 1.087949 0.171289 0.581715 0.060 Uiso 1 1 calc R U . . .
H61B H 1.113959 0.058993 0.612534 0.060 Uiso 1 1 calc R U . . .
C62 C 1.1347(4) 0.239(3) 0.5892(3) 0.050(3) Uani 1 1 d . U . . .
H62A H 1.129598 0.383650 0.576381 0.060 Uiso 1 1 calc R U . . .
H62B H 1.155519 0.266431 0.606987 0.060 Uiso 1 1 calc R U . . .
C63 C 1.1380(4) 0.029(3) 0.5719(3) 0.047(3) Uani 1 1 d . U . . .
H63A H 1.117506 0.006403 0.553643 0.057 Uiso 1 1 calc R U . . .
H63B H 1.142082 -0.117003 0.584375 0.057 Uiso 1 1 calc R U . . .
C64 C 1.1647(4) 0.056(3) 0.5627(4) 0.051(3) Uani 1 1 d . U . . .
H64A H 1.161057 0.202772 0.550401 0.062 Uiso 1 1 calc R U . . .
H64B H 1.185518 0.073786 0.580889 0.062 Uiso 1 1 calc R U . . .
C65 C 1.1660(4) -0.158(3) 0.5451(4) 0.055(3) Uani 1 1 d . U . . .
H65A H 1.144848 -0.179685 0.527463 0.066 Uiso 1 1 calc R U . . .
H65B H 1.170489 -0.303519 0.557754 0.066 Uiso 1 1 calc R U . . .
C66 C 1.1919(4) -0.133(4) 0.5342(4) 0.068(4) Uani 1 1 d . U . . .
H66A H 1.212258 -0.087341 0.551163 0.102 Uiso 1 1 calc R U . . .
H66B H 1.185380 -0.008516 0.518669 0.102 Uiso 1 1 calc R U . . .
H66C H 1.194387 -0.286014 0.525906 0.102 Uiso 1 1 calc R U . . .
O13 O 1.1091(3) 0.546(3) 0.3764(3) 0.075(4) Uani 1 1 d . U . . .
O14 O 1.0623(3) 0.367(2) 0.3625(2) 0.067(3) Uani 1 1 d . U . . .
O15 O 0.9768(3) 1.151(3) 0.4498(3) 0.068(3) Uani 1 1 d . U . . .
H15A H 0.964577 1.204950 0.456481 0.103 Uiso 1 1 calc R U . . .
O16 O 0.9403(3) 1.116(2) 0.4754(2) 0.060(3) Uani 1 1 d . U . . .
O17 O 0.8562(3) 0.514(2) 0.5771(2) 0.067(3) Uani 1 1 d . U . . .
O18 O 0.8208(3) 0.278(2) 0.5417(3) 0.066(3) Uani 1 1 d . U . . .
C67 C 1.1932(4) -0.212(4) 0.2982(4) 0.077(5) Uani 1 1 d . U . . .
H67A H 1.191680 -0.090088 0.283460 0.116 Uiso 1 1 calc R U . . .
H67B H 1.196057 -0.370404 0.291266 0.116 Uiso 1 1 calc R U . . .
H67C H 1.211525 -0.176046 0.317563 0.116 Uiso 1 1 calc R U . . .
C68 C 1.1621(4) -0.210(4) 0.3018(4) 0.064(4) Uani 1 1 d . U . . .
H68A H 1.143495 -0.208695 0.281660 0.077 Uiso 1 1 calc R U . . .
H68B H 1.161076 -0.360530 0.311956 0.077 Uiso 1 1 calc R U . . .
C69 C 1.1595(4) -0.001(4) 0.3194(4) 0.063(3) Uani 1 1 d . U . . .
H69A H 1.159598 0.148843 0.308845 0.076 Uiso 1 1 calc R U . . .
H69B H 1.178620 0.001269 0.339299 0.076 Uiso 1 1 calc R U . . .
C70 C 1.1301(4) -0.006(3) 0.3240(4) 0.060(3) Uani 1 1 d . U . . .
H70A H 1.130700 -0.153374 0.335369 0.072 Uiso 1 1 calc R U . . .
H70B H 1.111191 -0.018955 0.304073 0.072 Uiso 1 1 calc R U . . .
C71 C 1.1252(4) 0.208(3) 0.3404(4) 0.061(3) Uani 1 1 d . U . . .
H71A H 1.144915 0.231946 0.359469 0.073 Uiso 1 1 calc R U . . .
H71B H 1.122081 0.353650 0.327985 0.073 Uiso 1 1 calc R U . . .
C72 C 1.0972(4) 0.184(3) 0.3473(4) 0.063(3) Uani 1 1 d . U . . .
H72A H 1.077533 0.163956 0.328142 0.076 Uiso 1 1 calc R U . . .
H72B H 1.100112 0.035484 0.359145 0.076 Uiso 1 1 calc R U . . .
C73 C 1.0922(5) 0.382(4) 0.3637(4) 0.065(3) Uani 1 1 d . U . . .
C74 C 1.0521(4) 0.510(3) 0.3788(4) 0.058(3) Uani 1 1 d . U . . .
C75 C 1.0538(4) 0.416(3) 0.4059(4) 0.060(3) Uani 1 1 d . U . . .
H75 H 1.063870 0.265696 0.413132 0.072 Uiso 1 1 calc R U . . .
C76 C 1.0409(4) 0.540(3) 0.4219(4) 0.057(3) Uani 1 1 d . U . . .
H76 H 1.042181 0.476667 0.440034 0.068 Uiso 1 1 calc R U . . .
C77 C 1.0262(4) 0.760(3) 0.4110(4) 0.054(3) Uani 1 1 d . U . . .
C78 C 1.0262(4) 0.862(3) 0.3848(3) 0.053(3) Uani 1 1 d . U . . .
H78 H 1.017209 1.016358 0.377884 0.064 Uiso 1 1 calc R U . . .
C79 C 1.0395(4) 0.732(3) 0.3696(4) 0.056(3) Uani 1 1 d . U . . .
H79 H 1.039864 0.799417 0.352258 0.067 Uiso 1 1 calc R U . . .
C80 C 1.0088(4) 0.890(3) 0.4249(3) 0.052(3) Uani 1 1 d . U . . .
H80 H 1.003357 1.053257 0.419378 0.063 Uiso 1 1 calc R U . . .
C81 C 1.0000(4) 0.796(4) 0.4449(3) 0.057(3) Uani 1 1 d . U . . .
H81 H 1.006175 0.635892 0.451502 0.068 Uiso 1 1 calc R U . . .
C82 C 0.9821(4) 0.924(4) 0.4564(4) 0.058(3) Uani 1 1 d . U . . .
C83 C 0.9682(4) 0.803(4) 0.4742(3) 0.059(3) Uani 1 1 d . U . . .
H83 H 0.974737 0.642897 0.480835 0.071 Uiso 1 1 calc R U . . .
C84 C 0.9477(4) 0.903(4) 0.4811(4) 0.059(3) Uani 1 1 d . U . . .
C85 C 0.9325(4) 0.757(4) 0.4971(3) 0.060(3) Uani 1 1 d . U . . .
H85 H 0.939366 0.597559 0.503415 0.072 Uiso 1 1 calc R U . . .
C86 C 0.9107(4) 0.850(4) 0.5020(3) 0.063(3) Uani 1 1 d . U . . .
H86 H 0.903907 1.007832 0.494790 0.076 Uiso 1 1 calc R U . . .
C87 C 0.8950(4) 0.731(3) 0.5181(4) 0.060(3) Uani 1 1 d . U . . .
C88 C 0.9038(4) 0.515(3) 0.5326(3) 0.057(3) Uani 1 1 d . U . . .
H88 H 0.918919 0.419096 0.529611 0.068 Uiso 1 1 calc R U . . .
C89 C 0.8913(4) 0.431(3) 0.5517(3) 0.059(3) Uani 1 1 d . U . . .
H89 H 0.897650 0.280752 0.561630 0.071 Uiso 1 1 calc R U . . .
C90 C 0.8683(4) 0.584(3) 0.5557(4) 0.063(3) Uani 1 1 d . U . . .
C91 C 0.8575(4) 0.802(3) 0.5396(4) 0.068(3) Uani 1 1 d . U . . .
H91 H 0.841786 0.896368 0.541657 0.082 Uiso 1 1 calc R U . . .
C92 C 0.8705(4) 0.874(4) 0.5206(4) 0.066(3) Uani 1 1 d . U . . .
H92 H 0.863277 1.018112 0.509318 0.080 Uiso 1 1 calc R U . . .
C93 C 0.8327(4) 0.366(4) 0.5669(4) 0.064(3) Uani 1 1 d . U . . .
C94 C 0.8234(4) 0.322(3) 0.5912(4) 0.063(3) Uani 1 1 d . U . . .
H94A H 0.813335 0.469631 0.594036 0.076 Uiso 1 1 calc R U . . .
H94B H 0.843044 0.291598 0.610072 0.076 Uiso 1 1 calc R U . . .
C95 C 0.8005(4) 0.114(3) 0.5855(4) 0.058(3) Uani 1 1 d . U . . .
H95A H 0.810955 -0.036967 0.584119 0.070 Uiso 1 1 calc R U . . .
H95B H 0.781207 0.138236 0.566103 0.070 Uiso 1 1 calc R U . . .
C96 C 0.7907(4) 0.093(3) 0.6106(4) 0.060(3) Uani 1 1 d . U . . .
H96A H 0.810325 0.075311 0.629940 0.072 Uiso 1 1 calc R U . . .
H96B H 0.780146 0.244276 0.611585 0.072 Uiso 1 1 calc R U . . .
C97 C 0.7685(4) -0.114(3) 0.6075(4) 0.059(3) Uani 1 1 d . U . . .
H97A H 0.778759 -0.265438 0.606120 0.071 Uiso 1 1 calc R U . . .
H97B H 0.748548 -0.094542 0.588460 0.071 Uiso 1 1 calc R U . . .
C98 C 0.7598(4) -0.133(3) 0.6332(4) 0.062(3) Uani 1 1 d . U . . .
H98A H 0.747920 0.013107 0.633440 0.075 Uiso 1 1 calc R U . . .
H98B H 0.779779 -0.138577 0.652296 0.075 Uiso 1 1 calc R U . . .
C99 C 0.7395(4) -0.353(4) 0.6315(4) 0.075(5) Uani 1 1 d . U . . .
H99A H 0.721530 -0.363996 0.611284 0.113 Uiso 1 1 calc R U . . .
H99B H 0.731343 -0.337035 0.646271 0.113 Uiso 1 1 calc R U . . .
H99C H 0.752728 -0.497515 0.635697 0.113 Uiso 1 1 calc R U . . .
O19 O 0.6220(3) 0.461(3) 0.7525(3) 0.081(4) Uani 1 1 d . U . . .
O20 O 0.5804(3) 0.693(2) 0.7458(2) 0.067(3) Uani 1 1 d . U . . .
O21 O 0.4870(3) -0.115(3) 0.8254(3) 0.073(3) Uani 1 1 d . U . . .
O22 O 0.4472(3) -0.109(3) 0.8457(3) 0.090(4) Uani 1 1 d . U . . .
H22 H 0.456097 -0.165145 0.835751 0.135 Uiso 1 1 calc R U . . .
O23 O 0.3465(3) 0.777(3) 0.9134(3) 0.077(3) Uani 1 1 d . U . . .
O24 O 0.3442(3) 0.505(3) 0.9462(3) 0.082(4) Uani 1 1 d . U . . .
C100 C 0.6983(4) 1.135(4) 0.6611(4) 0.075(5) Uani 1 1 d . U . . .
H10A H 0.696846 1.263247 0.647118 0.112 Uiso 1 1 calc R U . . .
H10B H 0.695866 0.979008 0.651232 0.112 Uiso 1 1 calc R U . . .
H10C H 0.719276 1.142229 0.678838 0.112 Uiso 1 1 calc R U . . .
C101 C 0.6729(4) 1.166(4) 0.6703(4) 0.064(4) Uani 1 1 d . U . . .
H10D H 0.652253 1.183323 0.652013 0.077 Uiso 1 1 calc R U . . .
H10E H 0.676868 1.317570 0.681751 0.077 Uiso 1 1 calc R U . . .
C102 C 0.6692(4) 0.965(4) 0.6894(4) 0.064(3) Uani 1 1 d . U . . .
H10F H 0.665005 0.814140 0.677830 0.077 Uiso 1 1 calc R U . . .
H10G H 0.689994 0.946223 0.707512 0.077 Uiso 1 1 calc R U . . .
C103 C 0.6440(4) 0.992(4) 0.6995(4) 0.062(3) Uani 1 1 d . U . . .
H10H H 0.623527 1.025856 0.681599 0.074 Uiso 1 1 calc R U . . .
H10I H 0.649358 1.133987 0.712728 0.074 Uiso 1 1 calc R U . . .
C104 C 0.6386(4) 0.779(4) 0.7162(4) 0.061(3) Uani 1 1 d . U . . .
H10J H 0.632045 0.635823 0.703030 0.073 Uiso 1 1 calc R U . . .
H10K H 0.658841 0.740161 0.734234 0.073 Uiso 1 1 calc R U . . .
C105 C 0.6136(4) 0.838(4) 0.7254(4) 0.063(3) Uani 1 1 d . U . . .
H10L H 0.593617 0.879649 0.707230 0.075 Uiso 1 1 calc R U . . .
H10M H 0.620368 0.981563 0.738464 0.075 Uiso 1 1 calc R U . . .
C106 C 0.6065(4) 0.638(4) 0.7418(4) 0.065(3) Uani 1 1 d . U . . .
C107 C 0.5690(4) 0.544(4) 0.7621(4) 0.062(3) Uani 1 1 d . U . . .
C108 C 0.5679(4) 0.626(4) 0.7855(4) 0.063(3) Uani 1 1 d . U . . .
H108 H 0.577131 0.778644 0.792965 0.075 Uiso 1 1 calc R U . . .
C109 C 0.5540(4) 0.503(4) 0.8002(4) 0.059(3) Uani 1 1 d . U . . .
H109 H 0.554046 0.566893 0.817813 0.071 Uiso 1 1 calc R U . . .
C110 C 0.5395(4) 0.277(4) 0.7884(4) 0.056(3) Uani 1 1 d . U . . .
C111 C 0.5413(4) 0.189(4) 0.7635(3) 0.055(3) Uani 1 1 d . U . . .
H111 H 0.531707 0.039066 0.755200 0.066 Uiso 1 1 calc R U . . .
C112 C 0.5572(4) 0.317(3) 0.7503(4) 0.058(3) Uani 1 1 d . U . . .
H112 H 0.559872 0.253337 0.733993 0.069 Uiso 1 1 calc R U . . .
C113 C 0.5226(3) 0.149(4) 0.8014(3) 0.056(3) Uani 1 1 d . U . . .
H113 H 0.518542 -0.016662 0.796708 0.067 Uiso 1 1 calc R U . . .
C114 C 0.5120(4) 0.245(4) 0.8199(3) 0.061(3) Uani 1 1 d . U . . .
H114 H 0.517147 0.407917 0.825872 0.073 Uiso 1 1 calc R U . . .
C115 C 0.4924(5) 0.109(4) 0.8313(4) 0.065(3) Uani 1 1 d . U . . .
C116 C 0.4775(4) 0.235(4) 0.8449(3) 0.070(3) Uani 1 1 d . U . . .
H116 H 0.482180 0.401507 0.848683 0.084 Uiso 1 1 calc R U . . .
C117 C 0.4564(5) 0.136(5) 0.8531(4) 0.078(3) Uani 1 1 d . U . . .
C118 C 0.4395(4) 0.273(5) 0.8660(4) 0.077(3) Uani 1 1 d . U . . .
H118 H 0.448899 0.423980 0.873966 0.093 Uiso 1 1 calc R U . . .
C119 C 0.4150(4) 0.229(4) 0.8685(4) 0.078(3) Uani 1 1 d . U . . .
H119 H 0.406276 0.075265 0.860799 0.094 Uiso 1 1 calc R U . . .
C120 C 0.3968(5) 0.354(4) 0.8804(4) 0.075(3) Uani 1 1 d . U . . .
C121 C 0.4090(4) 0.588(4) 0.8949(4) 0.074(3) Uani 1 1 d . U . . .
H121 H 0.428057 0.653962 0.895589 0.088 Uiso 1 1 calc R U . . .
C122 C 0.3920(4) 0.712(4) 0.9078(4) 0.076(3) Uani 1 1 d . U . . .
H122 H 0.399693 0.859252 0.918129 0.091 Uiso 1 1 calc R U . . .
C123 C 0.3644(5) 0.615(4) 0.9050(4) 0.077(3) Uani 1 1 d . U . . .
C124 C 0.3527(5) 0.396(4) 0.8911(4) 0.079(3) Uani 1 1 d . U . . .
H124 H 0.333328 0.332626 0.890001 0.095 Uiso 1 1 calc R U . . .
C125 C 0.3689(4) 0.275(4) 0.8794(4) 0.079(3) Uani 1 1 d . U . . .
H125 H 0.360488 0.125688 0.869927 0.094 Uiso 1 1 calc R U . . .
C126 C 0.3356(5) 0.701(4) 0.9347(4) 0.071(3) Uani 1 1 d . U . . .
C127 C 0.3159(4) 0.872(4) 0.9377(4) 0.064(3) Uani 1 1 d . U . . .
H12A H 0.295541 0.875193 0.918871 0.077 Uiso 1 1 calc R U . . .
H12B H 0.326142 1.031141 0.939824 0.077 Uiso 1 1 calc R U . . .
C128 C 0.3079(4) 0.838(4) 0.9641(3) 0.064(3) Uani 1 1 d . U . . .
H12C H 0.298110 0.677820 0.962556 0.077 Uiso 1 1 calc R U . . .
H12D H 0.327939 0.843661 0.983178 0.077 Uiso 1 1 calc R U . . .
C129 C 0.2853(4) 1.027(4) 0.9646(3) 0.060(3) Uani 1 1 d . U . . .
H12E H 0.265044 1.019349 0.945723 0.072 Uiso 1 1 calc R U . . .
H12F H 0.294846 1.187730 0.965703 0.072 Uiso 1 1 calc R U . . .
C130 C 0.2775(4) 0.996(4) 0.9924(4) 0.062(3) Uani 1 1 d . U . . .
H13A H 0.268258 0.834681 0.991581 0.074 Uiso 1 1 calc R U . . .
H13B H 0.297612 1.008081 1.011355 0.074 Uiso 1 1 calc R U . . .
C131 C 0.2542(4) 1.186(4) 0.9918(4) 0.067(4) Uani 1 1 d . U . . .
H13C H 0.233807 1.168556 0.973206 0.080 Uiso 1 1 calc R U . . .
H13D H 0.263065 1.346782 0.991549 0.080 Uiso 1 1 calc R U . . .
C132 C 0.2475(4) 1.165(4) 1.0199(4) 0.082(5) Uani 1 1 d . U . . .
H13E H 0.231645 1.285330 1.018455 0.123 Uiso 1 1 calc R U . . .
H13F H 0.267471 1.191928 1.038277 0.123 Uiso 1 1 calc R U . . .
H13G H 0.239319 1.004139 1.020490 0.123 Uiso 1 1 calc R U . . .
O25 O 0.3479(4) 0.497(4) 0.6973(3) 0.142(6) Uani 1 1 d . U . . .
O26 O 0.3468(3) 0.756(3) 0.6678(3) 0.097(3) Uani 1 1 d . U . . .
O27 O 0.4462(3) -0.157(3) 0.5997(3) 0.090(4) Uani 1 1 d . U . . .
H27 H 0.448053 -0.200695 0.584451 0.135 Uiso 1 1 calc R U . . .
O28 O 0.4849(3) -0.163(3) 0.5780(3) 0.082(4) Uani 1 1 d . U . . .
O29 O 0.5696(3) 0.644(3) 0.4897(3) 0.076(3) Uani 1 1 d . U . . .
O30 O 0.6159(3) 0.456(3) 0.5023(3) 0.094(4) Uani 1 1 d . U . . .
C133 C 0.2427(4) 1.281(5) 0.7610(4) 0.107(6) Uani 1 1 d D U . . .
H13H H 0.233200 1.441530 0.758775 0.161 Uiso 1 1 calc R U . . .
H13I H 0.261084 1.267540 0.780941 0.161 Uiso 1 1 calc R U . . .
H13J H 0.226675 1.159722 0.758935 0.161 Uiso 1 1 calc R U . . .
C134 C 0.2532(4) 1.245(4) 0.7380(4) 0.102(5) Uani 1 1 d D U . . .
H13K H 0.262979 1.398556 0.736614 0.122 Uiso 1 1 calc R U . . .
H13L H 0.233317 1.227701 0.718935 0.122 Uiso 1 1 calc R U . . .
C135 C 0.2749(4) 1.056(4) 0.7375(4) 0.096(4) Uani 1 1 d D U . . .
H13M H 0.264732 0.900086 0.737300 0.115 Uiso 1 1 calc R U . . .
H13N H 0.294675 1.065766 0.756780 0.115 Uiso 1 1 calc R U . . .
C136 C 0.2847(4) 1.051(4) 0.7131(4) 0.096(4) Uani 1 1 d D U . . .
H13O H 0.295108 1.205985 0.713487 0.115 Uiso 1 1 calc R U . . .
H13P H 0.264905 1.042828 0.693828 0.115 Uiso 1 1 calc R U . . .
C137 C 0.3064(4) 0.857(4) 0.7129(4) 0.090(4) Uani 1 1 d D U . . .
H13Q H 0.295595 0.701129 0.711477 0.108 Uiso 1 1 calc R U . . .
H13R H 0.325857 0.859483 0.732481 0.108 Uiso 1 1 calc R U . . .
C138 C 0.3167(4) 0.864(4) 0.6888(4) 0.092(4) Uani 1 1 d D U . . .
H13S H 0.297296 0.879112 0.669242 0.110 Uiso 1 1 calc R U . . .
H13T H 0.329567 1.011480 0.691522 0.110 Uiso 1 1 calc R U . . .
C139 C 0.3338(5) 0.677(5) 0.6871(5) 0.090(3) Uani 1 1 d D U . . .
C140 C 0.3678(5) 0.562(4) 0.6641(5) 0.090(3) Uani 1 1 d . U . . .
C141 C 0.3566(4) 0.343(4) 0.6495(4) 0.090(4) Uani 1 1 d . U . . .
H141 H 0.337479 0.277933 0.648581 0.108 Uiso 1 1 calc R U . . .
C142 C 0.3715(4) 0.224(4) 0.6370(4) 0.087(3) Uani 1 1 d . U . . .
H142 H 0.363256 0.072125 0.628365 0.104 Uiso 1 1 calc R U . . .
C143 C 0.3982(4) 0.308(5) 0.6359(4) 0.081(3) Uani 1 1 d . U . . .
C144 C 0.4101(4) 0.541(4) 0.6509(4) 0.081(3) Uani 1 1 d . U . . .
H144 H 0.428688 0.611443 0.651234 0.098 Uiso 1 1 calc R U . . .
C145 C 0.3943(4) 0.653(4) 0.6644(4) 0.083(3) Uani 1 1 d . U . . .
H145 H 0.402374 0.800867 0.674312 0.100 Uiso 1 1 calc R U . . .
C146 C 0.4158(4) 0.185(5) 0.6236(4) 0.079(3) Uani 1 1 d . U . . .
H146 H 0.407535 0.029009 0.616905 0.095 Uiso 1 1 calc R U . . .
C147 C 0.4390(4) 0.227(4) 0.6194(4) 0.078(3) Uani 1 1 d . U . . .
H147 H 0.447666 0.383071 0.625770 0.093 Uiso 1 1 calc R U . . .
C148 C 0.4564(5) 0.086(5) 0.6065(4) 0.078(3) Uani 1 1 d . U . . .
C149 C 0.4759(4) 0.185(4) 0.5968(4) 0.070(3) Uani 1 1 d . U . . .
H149 H 0.480288 0.351936 0.599833 0.084 Uiso 1 1 calc R U . . .
C150 C 0.4900(5) 0.055(4) 0.5826(4) 0.067(3) Uani 1 1 d . U . . .
C151 C 0.5086(4) 0.191(4) 0.5705(3) 0.064(3) Uani 1 1 d . U . . .
H151 H 0.514036 0.352149 0.576792 0.076 Uiso 1 1 calc R U . . .
C152 C 0.5182(4) 0.100(4) 0.5511(3) 0.061(3) Uani 1 1 d . U . . .
H152 H 0.514230 -0.066020 0.546755 0.073 Uiso 1 1 calc R U . . .
C153 C 0.5331(4) 0.219(4) 0.5366(4) 0.062(3) Uani 1 1 d . U . . .
C154 C 0.5486(4) 0.448(4) 0.5476(4) 0.064(3) Uani 1 1 d . U . . .
H154 H 0.549824 0.511858 0.565712 0.077 Uiso 1 1 calc R U . . .
C155 C 0.5617(4) 0.573(4) 0.5321(4) 0.067(3) Uani 1 1 d . U . . .
H155 H 0.571778 0.724042 0.539385 0.080 Uiso 1 1 calc R U . . .
C156 C 0.5603(4) 0.485(4) 0.5071(4) 0.071(3) Uani 1 1 d . U . . .
C157 C 0.5467(4) 0.259(4) 0.4956(4) 0.069(3) Uani 1 1 d . U . . .
H157 H 0.546504 0.193946 0.477935 0.082 Uiso 1 1 calc R U . . .
C158 C 0.5339(4) 0.140(4) 0.5111(4) 0.064(3) Uani 1 1 d . U . . .
H158 H 0.524595 -0.012017 0.503612 0.077 Uiso 1 1 calc R U . . .
C159 C 0.5980(5) 0.616(4) 0.4904(4) 0.072(3) Uani 1 1 d . U . . .
C160 C 0.6039(4) 0.821(4) 0.4730(4) 0.067(3) Uani 1 1 d . U . . .
H16A H 0.584321 0.842427 0.453700 0.081 Uiso 1 1 calc R U . . .
H16B H 0.607266 0.971125 0.484605 0.081 Uiso 1 1 calc R U . . .
C161 C 0.6318(4) 0.786(4) 0.4663(4) 0.063(3) Uani 1 1 d . U . . .
H16C H 0.628000 0.643662 0.453234 0.076 Uiso 1 1 calc R U . . .
H16D H 0.651457 0.756194 0.485278 0.076 Uiso 1 1 calc R U . . .
C162 C 0.6366(4) 1.006(4) 0.4508(4) 0.061(3) Uani 1 1 d . U . . .
H16E H 0.616738 1.033487 0.431989 0.073 Uiso 1 1 calc R U . . .
H16F H 0.639660 1.147355 0.463915 0.073 Uiso 1 1 calc R U . . .
C163 C 0.6641(4) 0.995(4) 0.4434(4) 0.060(3) Uani 1 1 d . U . . .
H16G H 0.661973 0.846405 0.431813 0.072 Uiso 1 1 calc R U . . .
H16H H 0.684076 0.981859 0.462410 0.072 Uiso 1 1 calc R U . . .
C164 C 0.6676(4) 1.205(4) 0.4256(4) 0.061(4) Uani 1 1 d . U . . .
H16I H 0.647943 1.215137 0.406264 0.074 Uiso 1 1 calc R U . . .
H16J H 0.668961 1.354808 0.436832 0.074 Uiso 1 1 calc R U . . .
C165 C 0.6955(4) 1.198(4) 0.4192(4) 0.070(5) Uani 1 1 d . U . . .
H16K H 0.693568 1.325766 0.405001 0.105 Uiso 1 1 calc R U . . .
H16L H 0.696170 1.041762 0.410365 0.105 Uiso 1 1 calc R U . . .
H16M H 0.715258 1.220185 0.437855 0.105 Uiso 1 1 calc R U . . .
O31 O 0.8101(3) 0.283(2) 0.2903(2) 0.064(3) Uani 1 1 d . U . . .
O32 O 0.8440(3) 0.550(2) 0.3212(2) 0.052(2) Uani 1 1 d . U . . .
O33 O 0.9312(3) 1.077(2) 0.2200(3) 0.068(3) Uani 1 1 d . U . . .
O34 O 0.9680(3) 1.083(2) 0.1952(3) 0.068(3) Uani 1 1 d . U . . .
H34 H 0.951546 1.131491 0.196129 0.102 Uiso 1 1 calc R U . . .
O35 O 1.0683(3) 0.273(2) 0.1231(2) 0.060(2) Uani 1 1 d . U . . .
O36 O 1.1092(3) 0.520(2) 0.1293(3) 0.061(3) Uani 1 1 d . U . . .
C166 C 0.7380(4) -0.292(4) 0.3914(4) 0.073(5) Uani 1 1 d . U . . .
H16N H 0.719665 -0.329052 0.372083 0.109 Uiso 1 1 calc R U . . .
H16O H 0.730656 -0.268269 0.406681 0.109 Uiso 1 1 calc R U . . .
H16P H 0.753360 -0.424770 0.397313 0.109 Uiso 1 1 calc R U . . .
C167 C 0.7545(4) -0.059(3) 0.3883(4) 0.059(3) Uani 1 1 d . U . . .
H16Q H 0.739864 0.078345 0.385130 0.071 Uiso 1 1 calc R U . . .
H16R H 0.774046 -0.030550 0.407343 0.071 Uiso 1 1 calc R U . . .
C168 C 0.7634(4) -0.063(3) 0.3637(4) 0.057(3) Uani 1 1 d . U . . .
H16S H 0.743648 -0.076903 0.344447 0.069 Uiso 1 1 calc R U . . .
H16T H 0.776472 -0.207938 0.365823 0.069 Uiso 1 1 calc R U . . .
C169 C 0.7823(4) 0.158(3) 0.3618(4) 0.053(3) Uani 1 1 d . U . . .
H16U H 0.769018 0.302061 0.359341 0.064 Uiso 1 1 calc R U . . .
H16V H 0.801764 0.173405 0.381242 0.064 Uiso 1 1 calc R U . . .
C170 C 0.7923(4) 0.158(3) 0.3375(4) 0.052(3) Uani 1 1 d . U . . .
H17A H 0.804725 0.010645 0.339071 0.063 Uiso 1 1 calc R U . . .
H17B H 0.772982 0.155927 0.317845 0.063 Uiso 1 1 calc R U . . .
C171 C 0.8120(4) 0.371(3) 0.3390(3) 0.051(3) Uani 1 1 d . U . . .
H17C H 0.831862 0.367348 0.358314 0.061 Uiso 1 1 calc R U . . .
H17D H 0.800038 0.517666 0.338827 0.061 Uiso 1 1 calc R U . . .
C172 C 0.8210(4) 0.384(3) 0.3137(4) 0.051(3) Uani 1 1 d . U . . .
C173 C 0.8557(4) 0.613(3) 0.2997(4) 0.053(3) Uani 1 1 d . U . . .
C174 C 0.8774(4) 0.448(3) 0.2971(4) 0.055(3) Uani 1 1 d . U . . .
H174 H 0.883362 0.303675 0.308372 0.066 Uiso 1 1 calc R U . . .
C175 C 0.8898(4) 0.511(3) 0.2768(3) 0.055(3) Uani 1 1 d . U . . .
H175 H 0.903152 0.401674 0.273033 0.066 Uiso 1 1 calc R U . . .
C176 C 0.8826(4) 0.728(4) 0.2627(4) 0.060(3) Uani 1 1 d . U . . .
C177 C 0.8597(4) 0.883(3) 0.2653(4) 0.061(3) Uani 1 1 d . U . . .
H177 H 0.853729 1.027849 0.254005 0.073 Uiso 1 1 calc R U . . .
C178 C 0.8460(4) 0.825(3) 0.2842(3) 0.059(3) Uani 1 1 d . U . . .
H178 H 0.830801 0.926619 0.286176 0.071 Uiso 1 1 calc R U . . .
C179 C 0.8990(4) 0.836(4) 0.2451(4) 0.066(3) Uani 1 1 d . U . . .
H179 H 0.892191 0.989412 0.236255 0.079 Uiso 1 1 calc R U . . .
C180 C 0.9213(4) 0.731(4) 0.2418(3) 0.066(3) Uani 1 1 d . U . . .
H180 H 0.927905 0.573107 0.249297 0.080 Uiso 1 1 calc R U . . .
C181 C 0.9372(5) 0.864(4) 0.2253(4) 0.065(3) Uani 1 1 d . U . . .
C182 C 0.9574(4) 0.753(4) 0.2190(3) 0.064(3) Uani 1 1 d . U . . .
H182 H 0.963167 0.592717 0.225979 0.076 Uiso 1 1 calc R U . . .
C183 C 0.9719(4) 0.864(4) 0.2014(4) 0.058(3) Uani 1 1 d . U . . .
C184 C 0.9913(4) 0.719(4) 0.1916(3) 0.057(3) Uani 1 1 d . U . . .
H184 H 0.995706 0.555684 0.197721 0.068 Uiso 1 1 calc R U . . .
C185 C 1.0028(4) 0.815(3) 0.1739(3) 0.051(3) Uani 1 1 d . U . . .
H185 H 0.998899 0.980113 0.168677 0.061 Uiso 1 1 calc R U . . .
C186 C 1.0219(4) 0.670(3) 0.1621(3) 0.048(3) Uani 1 1 d . U . . .
C187 C 1.0361(4) 0.451(3) 0.1737(4) 0.052(3) Uani 1 1 d . U . . .
H187 H 1.034866 0.387075 0.190754 0.062 Uiso 1 1 calc R U . . .
C188 C 1.0520(4) 0.323(3) 0.1609(3) 0.056(3) Uani 1 1 d . U . . .
H188 H 1.060848 0.170176 0.168599 0.067 Uiso 1 1 calc R U . . .
C189 C 1.0553(4) 0.424(3) 0.1360(4) 0.053(3) Uani 1 1 d . U . . .
C190 C 1.0424(4) 0.639(3) 0.1257(3) 0.050(3) Uani 1 1 d . U . . .
H190 H 1.044438 0.703604 0.109101 0.060 Uiso 1 1 calc R U . . .
C191 C 1.0263(4) 0.773(3) 0.1379(3) 0.050(3) Uani 1 1 d . U . . .
H191 H 1.018417 0.928356 0.130456 0.060 Uiso 1 1 calc R U . . .
C192 C 1.0958(4) 0.336(4) 0.1207(4) 0.056(3) Uani 1 1 d . U . . .
C193 C 1.1024(4) 0.135(3) 0.1045(4) 0.053(3) Uani 1 1 d . U . . .
H19A H 1.083264 0.111324 0.085010 0.063 Uiso 1 1 calc R U . . .
H19B H 1.105700 -0.013633 0.116385 0.063 Uiso 1 1 calc R U . . .
C194 C 1.1312(4) 0.175(4) 0.0989(4) 0.056(3) Uani 1 1 d . U . . .
H19C H 1.150643 0.189860 0.118409 0.067 Uiso 1 1 calc R U . . .
H19D H 1.128467 0.327056 0.087775 0.067 Uiso 1 1 calc R U . . .
C195 C 1.1356(4) -0.032(3) 0.0809(4) 0.056(3) Uani 1 1 d . U . . .
H19E H 1.135444 -0.185374 0.090904 0.067 Uiso 1 1 calc R U . . .
H19F H 1.117091 -0.034194 0.060671 0.067 Uiso 1 1 calc R U . . .
C196 C 1.1660(4) -0.019(3) 0.0776(4) 0.058(3) Uani 1 1 d . U . . .
H19G H 1.166941 0.139341 0.068944 0.070 Uiso 1 1 calc R U . . .
H19H H 1.184584 -0.028631 0.097773 0.070 Uiso 1 1 calc R U . . .
C197 C 1.1690(4) -0.208(4) 0.0586(4) 0.062(3) Uani 1 1 d . U . . .
H19I H 1.151461 -0.189321 0.037977 0.074 Uiso 1 1 calc R U . . .
H19J H 1.166185 -0.365663 0.066240 0.074 Uiso 1 1 calc R U . . .
C198 C 1.2014(4) -0.209(4) 0.0571(4) 0.073(5) Uani 1 1 d . U . . .
H19K H 1.201221 -0.337341 0.043601 0.109 Uiso 1 1 calc R U . . .
H19L H 1.218889 -0.236905 0.077233 0.109 Uiso 1 1 calc R U . . .
H19M H 1.204467 -0.054087 0.049540 0.109 Uiso 1 1 calc R U . . .
O37 O 0.6080(3) 0.498(2) 0.2553(3) 0.065(3) Uani 1 1 d . U . . .
O38 O 0.5652(3) 0.721(2) 0.2462(2) 0.065(2) Uani 1 1 d . U . . .
O39 O 0.4722(3) -0.110(3) 0.3252(3) 0.078(4) Uani 1 1 d . U . . .
O40 O 0.4351(3) -0.124(3) 0.3476(3) 0.093(4) Uani 1 1 d . U . . .
H40 H 0.446790 -0.173521 0.340114 0.140 Uiso 1 1 calc R U . . .
O41 O 0.3495(3) 0.462(3) 0.4475(2) 0.069(3) Uani 1 1 d . U . . .
O42 O 0.3124(3) 0.723(3) 0.4164(3) 0.077(4) Uani 1 1 d . U . . .
C199 C 0.6953(4) 1.239(4) 0.1783(4) 0.082(5) Uani 1 1 d . U . . .
H19N H 0.714271 1.246839 0.197803 0.123 Uiso 1 1 calc R U . . .
H19O H 0.695283 1.375540 0.165900 0.123 Uiso 1 1 calc R U . . .
H19P H 0.695550 1.088961 0.168142 0.123 Uiso 1 1 calc R U . . .
C200 C 0.6654(4) 1.248(4) 0.1828(4) 0.071(4) Uani 1 1 d . U . . .
H20A H 0.646371 1.246463 0.162852 0.085 Uiso 1 1 calc R U . . .
H20B H 0.665206 1.400994 0.192719 0.085 Uiso 1 1 calc R U . . .
C201 C 0.6624(4) 1.036(4) 0.2019(4) 0.066(3) Uani 1 1 d . U . . .
H20C H 0.661907 0.882952 0.191697 0.079 Uiso 1 1 calc R U . . .
H20D H 0.681552 1.035018 0.221674 0.079 Uiso 1 1 calc R U . . .
C202 C 0.6324(4) 1.054(4) 0.2066(4) 0.063(3) Uani 1 1 d . U . . .
H20E H 0.633595 1.202600 0.217908 0.076 Uiso 1 1 calc R U . . .
H20F H 0.613380 1.065964 0.186819 0.076 Uiso 1 1 calc R U . . .
C203 C 0.6281(4) 0.845(4) 0.2233(4) 0.062(3) Uani 1 1 d . U . . .
H20G H 0.647420 0.828153 0.242840 0.075 Uiso 1 1 calc R U . . .
H20H H 0.625854 0.696261 0.211625 0.075 Uiso 1 1 calc R U . . .
C204 C 0.5993(4) 0.875(3) 0.2284(4) 0.060(3) Uani 1 1 d . U . . .
H20I H 0.602042 1.023949 0.240248 0.072 Uiso 1 1 calc R U . . .
H20J H 0.580386 0.898591 0.208748 0.072 Uiso 1 1 calc R U . . .
C205 C 0.5924(4) 0.675(4) 0.2442(4) 0.059(3) Uani 1 1 d . U . . .
C206 C 0.5546(4) 0.559(4) 0.2628(4) 0.057(3) Uani 1 1 d . U . . .
C207 C 0.5531(4) 0.653(4) 0.2861(4) 0.059(3) Uani 1 1 d . U . . .
H207 H 0.562575 0.804033 0.293887 0.071 Uiso 1 1 calc R U . . .
C208 C 0.5375(4) 0.527(3) 0.2989(4) 0.058(3) Uani 1 1 d . U . . .
H208 H 0.535735 0.595180 0.315471 0.069 Uiso 1 1 calc R U . . .
C209 C 0.5235(4) 0.294(4) 0.2883(4) 0.054(3) Uani 1 1 d . U . . .
C210 C 0.5268(3) 0.212(4) 0.2639(3) 0.053(3) Uani 1 1 d . U . . .
H210 H 0.518377 0.057601 0.256318 0.063 Uiso 1 1 calc R U . . .
C211 C 0.5413(4) 0.336(3) 0.2495(4) 0.056(3) Uani 1 1 d . U . . .
H211 H 0.542337 0.276423 0.232117 0.068 Uiso 1 1 calc R U . . .
C212 C 0.5067(4) 0.172(4) 0.3015(3) 0.060(3) Uani 1 1 d . U . . .
H212 H 0.503119 0.006249 0.296425 0.072 Uiso 1 1 calc R U . . .
C213 C 0.4948(4) 0.248(4) 0.3198(3) 0.064(3) Uani 1 1 d . U . . .
H213 H 0.498814 0.411114 0.325847 0.077 Uiso 1 1 calc R U . . .
C214 C 0.4770(5) 0.114(5) 0.3314(4) 0.071(3) Uani 1 1 d . U . . .
C215 C 0.4621(4) 0.233(5) 0.3452(4) 0.077(3) Uani 1 1 d . U . . .
H215 H 0.464834 0.402451 0.347293 0.093 Uiso 1 1 calc R U . . .
C216 C 0.4427(5) 0.120(5) 0.3566(4) 0.080(3) Uani 1 1 d . U . . .
C217 C 0.4256(4) 0.242(5) 0.3710(4) 0.077(3) Uani 1 1 d . U . . .
H217 H 0.432493 0.400332 0.377839 0.092 Uiso 1 1 calc R U . . .
C218 C 0.4030(4) 0.163(4) 0.3755(4) 0.073(3) Uani 1 1 d . U . . .
H218 H 0.394858 0.013026 0.366152 0.088 Uiso 1 1 calc R U . . .
C219 C 0.3874(4) 0.252(4) 0.3916(4) 0.068(3) Uani 1 1 d . U . . .
C220 C 0.3967(4) 0.478(4) 0.4082(4) 0.067(3) Uani 1 1 d . U . . .
H220 H 0.413266 0.571586 0.407426 0.081 Uiso 1 1 calc R U . . .
C221 C 0.3821(4) 0.557(4) 0.4246(4) 0.065(3) Uani 1 1 d . U . . .
H221 H 0.387578 0.709582 0.434023 0.078 Uiso 1 1 calc R U . . .
C222 C 0.3605(4) 0.424(4) 0.4274(4) 0.066(3) Uani 1 1 d . U . . .
C223 C 0.3522(4) 0.212(4) 0.4127(4) 0.069(3) Uani 1 1 d . U . . .
H223 H 0.336491 0.116597 0.414830 0.083 Uiso 1 1 calc R U . . .
C224 C 0.3650(4) 0.131(4) 0.3953(4) 0.070(3) Uani 1 1 d . U . . .
H224 H 0.357903 -0.018842 0.385359 0.084 Uiso 1 1 calc R U . . .
C225 C 0.3244(4) 0.631(4) 0.4393(4) 0.064(3) Uani 1 1 d . U . . .
C226 C 0.3147(4) 0.670(4) 0.4642(4) 0.065(3) Uani 1 1 d . U . . .
H22C H 0.334374 0.688242 0.483385 0.077 Uiso 1 1 calc R U . . .
H22D H 0.303568 0.523500 0.465798 0.077 Uiso 1 1 calc R U . . .
C227 C 0.2932(4) 0.884(4) 0.4603(4) 0.063(3) Uani 1 1 d . U . . .
H22E H 0.273676 0.870991 0.440777 0.076 Uiso 1 1 calc R U . . .
H22F H 0.304526 1.033076 0.459865 0.076 Uiso 1 1 calc R U . . .
C228 C 0.2834(4) 0.901(4) 0.4858(4) 0.064(3) Uani 1 1 d . U . . .
H22G H 0.271737 0.752528 0.485737 0.076 Uiso 1 1 calc R U . . .
H22H H 0.303019 0.908158 0.505153 0.076 Uiso 1 1 calc R U . . .
C229 C 0.2629(4) 1.111(4) 0.4838(4) 0.065(3) Uani 1 1 d . U . . .
H22I H 0.243292 1.105122 0.464311 0.078 Uiso 1 1 calc R U . . .
H22J H 0.274569 1.259727 0.484109 0.078 Uiso 1 1 calc R U . . .
C230 C 0.2528(4) 1.124(4) 0.5092(4) 0.069(4) Uani 1 1 d . U . . .
H23C H 0.239962 0.980648 0.508250 0.082 Uiso 1 1 calc R U . . .
H23D H 0.272282 1.122172 0.528811 0.082 Uiso 1 1 calc R U . . .
C231 C 0.2342(4) 1.339(4) 0.5075(4) 0.077(5) Uani 1 1 d . U . . .
H23E H 0.234400 1.367110 0.526993 0.115 Uiso 1 1 calc R U . . .
H23F H 0.212034 1.317278 0.492079 0.115 Uiso 1 1 calc R U . . .
H23G H 0.243570 1.478125 0.502355 0.115 Uiso 1 1 calc R U . . .
O43 O 0.3087(3) 0.767(3) 0.1681(3) 0.091(4) Uani 1 1 d . U . . .
O44 O 0.3413(3) 0.468(3) 0.1952(3) 0.072(3) Uani 1 1 d . U . . .
O45 O 0.4343(4) -0.067(3) 0.0956(4) 0.111(4) Uani 1 1 d . U . . .
H45A H 0.450725 -0.126582 0.095323 0.166 Uiso 1 1 calc R U . . .
O46 O 0.4721(4) -0.040(3) 0.0739(3) 0.096(4) Uani 1 1 d . U . . .
O47 O 0.5734(3) 0.778(2) 0.0032(2) 0.068(3) Uani 1 1 d . U . . .
O48 O 0.6116(3) 0.528(2) 0.0063(3) 0.074(4) Uani 1 1 d . U . . .
C232 C 0.2349(4) 1.290(4) 0.2672(4) 0.084(5) Uani 1 1 d . U . . .
H23H H 0.231400 1.277986 0.284991 0.125 Uiso 1 1 calc R U . . .
H23I H 0.214354 1.312635 0.249322 0.125 Uiso 1 1 calc R U . . .
H23J H 0.248876 1.427903 0.269322 0.125 Uiso 1 1 calc R U . . .
C233 C 0.2494(5) 1.082(4) 0.2641(4) 0.080(4) Uani 1 1 d . U . . .
H23K H 0.234633 0.946022 0.261083 0.096 Uiso 1 1 calc R U . . .
H23L H 0.268981 1.053299 0.283068 0.096 Uiso 1 1 calc R U . . .
C234 C 0.2583(4) 1.084(4) 0.2386(4) 0.076(4) Uani 1 1 d . U . . .
H23M H 0.238453 1.083088 0.219282 0.091 Uiso 1 1 calc R U . . .
H23N H 0.269937 1.234598 0.239476 0.091 Uiso 1 1 calc R U . . .
C235 C 0.2780(4) 0.882(4) 0.2391(4) 0.073(3) Uani 1 1 d . U . . .
H23O H 0.266488 0.732088 0.238494 0.088 Uiso 1 1 calc R U . . .
H23P H 0.297961 0.884876 0.258255 0.088 Uiso 1 1 calc R U . . .
C236 C 0.2873(4) 0.879(4) 0.2122(4) 0.070(3) Uani 1 1 d . U . . .
H23Q H 0.267504 0.870280 0.192877 0.085 Uiso 1 1 calc R U . . .
H23R H 0.298476 1.030134 0.212311 0.085 Uiso 1 1 calc R U . . .
C237 C 0.3084(4) 0.671(4) 0.2144(4) 0.072(3) Uani 1 1 d . U . . .
H23S H 0.296895 0.521546 0.214387 0.086 Uiso 1 1 calc R U . . .
H23T H 0.327728 0.679915 0.234029 0.086 Uiso 1 1 calc R U . . .
C238 C 0.3197(5) 0.648(4) 0.1890(4) 0.071(3) Uani 1 1 d . U . . .
C239 C 0.3537(4) 0.450(4) 0.1743(4) 0.076(3) Uani 1 1 d . U . . .
C240 C 0.3454(4) 0.232(4) 0.1570(4) 0.081(3) Uani 1 1 d . U . . .
H240 H 0.329661 0.128085 0.157646 0.098 Uiso 1 1 calc R U . . .
C241 C 0.3602(4) 0.173(4) 0.1397(4) 0.081(3) Uani 1 1 d . U . . .
H241 H 0.353672 0.028549 0.128289 0.098 Uiso 1 1 calc R U . . .
C242 C 0.3833(5) 0.305(5) 0.1376(4) 0.082(3) Uani 1 1 d . U . . .
C243 C 0.3917(4) 0.535(4) 0.1538(4) 0.078(3) Uani 1 1 d . U . . .
H243 H 0.407495 0.636000 0.152788 0.094 Uiso 1 1 calc R U . . .
C244 C 0.3760(4) 0.603(4) 0.1709(4) 0.079(3) Uani 1 1 d . U . . .
H244 H 0.380523 0.755533 0.180401 0.094 Uiso 1 1 calc R U . . .
C245 C 0.3996(4) 0.215(5) 0.1228(4) 0.083(3) Uani 1 1 d . U . . .
H245 H 0.391556 0.064527 0.113441 0.100 Uiso 1 1 calc R U . . .
C246 C 0.4221(5) 0.286(5) 0.1192(4) 0.088(3) Uani 1 1 d . U . . .
H246 H 0.429347 0.441278 0.127367 0.105 Uiso 1 1 calc R U . . .
C247 C 0.4404(5) 0.182(5) 0.1049(4) 0.091(3) Uani 1 1 d . U . . .
C248 C 0.4609(4) 0.295(5) 0.0958(4) 0.085(3) Uani 1 1 d . U . . .
H248 H 0.464246 0.461916 0.099512 0.102 Uiso 1 1 calc R U . . .
C249 C 0.4770(5) 0.186(4) 0.0817(4) 0.081(3) Uani 1 1 d . U . . .
C250 C 0.4958(4) 0.317(4) 0.0712(4) 0.075(3) Uani 1 1 d . U . . .
H250 H 0.500111 0.479068 0.077822 0.090 Uiso 1 1 calc R U . . .
C251 C 0.5081(4) 0.246(4) 0.0534(4) 0.071(3) Uani 1 1 d . U . . .
H251 H 0.503990 0.082099 0.047721 0.085 Uiso 1 1 calc R U . . .
C252 C 0.5262(4) 0.365(4) 0.0412(4) 0.068(3) Uani 1 1 d . U . . .
C253 C 0.5402(4) 0.595(4) 0.0525(4) 0.070(3) Uani 1 1 d . U . . .
H253 H 0.537499 0.665679 0.068517 0.084 Uiso 1 1 calc R U . . .
C254 C 0.5571(4) 0.712(4) 0.0408(4) 0.067(3) Uani 1 1 d . U . . .
H254 H 0.566912 0.860187 0.049390 0.080 Uiso 1 1 calc R U . . .
C255 C 0.5604(4) 0.625(4) 0.0176(4) 0.066(3) Uani 1 1 d . U . . .
C256 C 0.5492(4) 0.397(4) 0.0059(4) 0.067(3) Uani 1 1 d . U . . .
H256 H 0.553119 0.328118 -0.009507 0.081 Uiso 1 1 calc R U . . .
C257 C 0.5321(4) 0.279(4) 0.0180(4) 0.069(3) Uani 1 1 d . U . . .
H257 H 0.523650 0.125883 0.009939 0.083 Uiso 1 1 calc R U . . .
C258 C 0.5980(5) 0.717(4) -0.0026(4) 0.065(3) Uani 1 1 d . U . . .
C259 C 0.6062(4) 0.904(4) -0.0186(4) 0.064(3) Uani 1 1 d . U . . .
H25C H 0.611939 1.050638 -0.006111 0.076 Uiso 1 1 calc R U . . .
H25D H 0.586696 0.940549 -0.037391 0.076 Uiso 1 1 calc R U . . .
C260 C 0.6324(4) 0.850(4) -0.0264(3) 0.062(3) Uani 1 1 d . U . . .
H26D H 0.627438 0.699282 -0.038141 0.074 Uiso 1 1 calc R U . . .
H26E H 0.652473 0.824276 -0.007673 0.074 Uiso 1 1 calc R U . . .
C261 C 0.6377(4) 1.046(4) -0.0441(3) 0.062(3) Uani 1 1 d . U . . .
H26F H 0.641739 1.197278 -0.032572 0.074 Uiso 1 1 calc R U . . .
H26G H 0.617649 1.067972 -0.062992 0.074 Uiso 1 1 calc R U . . .
C262 C 0.6646(4) 1.007(4) -0.0520(4) 0.063(3) Uani 1 1 d . U . . .
H26H H 0.661315 0.850474 -0.062430 0.076 Uiso 1 1 calc R U . . .
H26I H 0.684864 0.996536 -0.033192 0.076 Uiso 1 1 calc R U . . .
C263 C 0.6681(4) 1.207(4) -0.0724(4) 0.067(4) Uani 1 1 d . U . . .
H26J H 0.647549 1.221300 -0.090913 0.080 Uiso 1 1 calc R U . . .
H26K H 0.672234 1.362089 -0.061666 0.080 Uiso 1 1 calc R U . . .
C264 C 0.6945(4) 1.159(4) -0.0810(4) 0.079(5) Uani 1 1 d . U . . .
H26L H 0.714686 1.224571 -0.065577 0.119 Uiso 1 1 calc R U . . .
H26M H 0.689299 1.235201 -0.100330 0.119 Uiso 1 1 calc R U . . .
H26N H 0.696783 0.985255 -0.082662 0.119 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0226
0 0 1 0.0224
1 0 0 0.0096
-1 0 0 0.0126
0 -1 0 0.1267
0 1 0 0.2837
-1 0 1 0.0231
1 0 -1 0.0210
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
C9 O1 H1 109.5 . . ?
C17 O3 C20 119.8(16) . . ?
C27 O5 C1 122.4(15) . . ?
O5 C1 C2 121.3(17) . . ?
C6 C1 O5 119.2(17) . . ?
C6 C1 C2 118.8(18) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(18) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C7 117.3(19) . . ?
C5 C4 C3 120.0(19) . . ?
C5 C4 C7 122.6(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(19) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(18) . . ?
C5 C6 H6 119.6 . . ?
C4 C7 H7 120.2 . . ?
C8 C7 C4 120(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117(2) . . ?
C9 C8 H8 121.3 . . ?
O1 C9 C8 121(2) . . ?
O1 C9 C10 119(2) . . ?
C10 C9 C8 120(2) . . ?
C9 C10 H10 117.6 . . ?
C9 C10 C11 125(2) . . ?
C11 C10 H10 117.6 . . ?
O2 C11 C10 120.7(19) . . ?
O2 C11 C12 118.8(18) . . ?
C10 C11 C12 120.4(19) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.4(19) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 117.3 . . ?
C12 C13 C14 125.3(19) . . ?
C14 C13 H13 117.3 . . ?
C15 C14 C13 123.5(17) . . ?
C15 C14 C19 118.3(18) . . ?
C19 C14 C13 118.2(17) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(18) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(19) . . ?
C17 C16 H16 120.6 . . ?
O3 C17 C16 115.2(18) . . ?
O3 C17 C18 121.6(17) . . ?
C16 C17 C18 122.0(19) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(18) . . ?
C19 C18 H18 120.8 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(19) . . ?
C18 C19 H19 119.7 . . ?
O3 C20 C21 107.9(18) . . ?
O4 C20 O3 123.4(19) . . ?
O4 C20 C21 129(2) . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C20 C21 C22 115.0(18) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 113.0(17) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 113.0(18) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.3(19) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.8(19) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 C28 110.4(18) . . ?
O6 C27 O5 117.5(18) . . ?
O6 C27 C28 131.7(19) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.7(17) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.5(16) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.5(17) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C30 C31 C32 116.3(18) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 116.1(19) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 O8 C46 121.2(15) . . ?
C49 O9 H9 109.5 . . ?
C60 O11 C58 121.3(14) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.8(19) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C37 C36 C35 118.3(18) . . ?
C37 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C36 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
C36 C37 C38 119.1(17) . . ?
H37A C37 H37B 107.0 . . ?
C38 C37 H37A 107.5 . . ?
C38 C37 H37B 107.5 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.6(15) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C38 C39 C40 115.5(15) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
O7 C40 O8 125.7(18) . . ?
O7 C40 C39 126.4(16) . . ?
O8 C40 C39 107.9(15) . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C46 119.3(19) . . ?
C46 C41 H41 120.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(18) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C47 115.7(17) . . ?
C44 C43 C42 118.3(18) . . ?
C44 C43 C47 126.0(19) . . ?
C43 C44 H44 117.5 . . ?
C43 C44 C45 125.0(19) . . ?
C45 C44 H44 117.5 . . ?
C44 C45 H45 121.4 . . ?
C44 C45 C46 117.3(17) . . ?
C46 C45 H45 121.3 . . ?
O8 C46 C45 120.3(16) . . ?
C41 C46 O8 119.8(18) . . ?
C41 C46 C45 119.9(18) . . ?
C43 C47 H47 120.2 . . ?
C48 C47 C43 119.7(19) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.7(19) . . ?
C49 C48 H48 120.7 . . ?
O9 C49 C48 121.4(19) . . ?
O9 C49 C50 116.4(19) . . ?
C50 C49 C48 122.2(19) . . ?
C49 C50 H50 117.8 . . ?
C49 C50 C51 124.4(19) . . ?
C51 C50 H50 117.8 . . ?
O10 C51 C50 123.9(19) . . ?
O10 C51 C52 118.7(18) . . ?
C52 C51 C50 117.3(18) . . ?
C51 C52 H52 116.8 . . ?
C53 C52 C51 126.4(18) . . ?
C53 C52 H52 116.8 . . ?
C52 C53 H53 115.5 . . ?
C52 C53 C54 129.0(18) . . ?
C54 C53 H53 115.5 . . ?
C55 C54 C53 121.6(15) . . ?
C55 C54 C59 117.4(16) . . ?
C59 C54 C53 120.9(16) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.8(16) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C58 119.5(16) . . ?
C58 C56 H56 120.3 . . ?
C58 C57 H57 120.8 . . ?
C59 C57 H57 120.8 . . ?
C59 C57 C58 118.4(15) . . ?
O11 C58 C56 117.1(15) . . ?
O11 C58 C57 122.9(15) . . ?
C57 C58 C56 119.6(16) . . ?
C54 C59 H59 118.4 . . ?
C57 C59 C54 123.1(16) . . ?
C57 C59 H59 118.5 . . ?
O11 C60 C61 108.2(15) . . ?
O12 C60 O11 120.1(16) . . ?
O12 C60 C61 131.7(17) . . ?
C60 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C60 C61 C62 116.0(15) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 C61 113.6(14) . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C62 C63 C64 114.2(14) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.8(14) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.3(15) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C74 O14 C73 124.0(15) . . ?
C82 O15 H15A 109.5 . . ?
C93 O17 C90 115.5(14) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 C67 113.8(17) . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C68 C69 C70 113.6(16) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 108.3 . . ?
C69 C70 H70B 108.3 . . ?
C69 C70 C71 116.1(16) . . ?
H70A C70 H70B 107.4 . . ?
C71 C70 H70A 108.3 . . ?
C71 C70 H70B 108.3 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 C70 114.3(16) . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 108.2 . . ?
C71 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
C73 C72 C71 116.2(17) . . ?
C73 C72 H72A 108.2 . . ?
C73 C72 H72B 108.2 . . ?
O13 C73 O14 119.4(18) . . ?
O13 C73 C72 130(2) . . ?
O14 C73 C72 110.5(18) . . ?
O14 C74 C75 118.0(16) . . ?
C79 C74 O14 122.8(17) . . ?
C79 C74 C75 119.1(17) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.1(17) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.8(17) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 C78 120.2(17) . . ?
C76 C77 C80 121.9(17) . . ?
C78 C77 C80 117.8(16) . . ?
C77 C78 H78 120.6 . . ?
C79 C78 C77 118.8(17) . . ?
C79 C78 H78 120.6 . . ?
C74 C79 C78 121.7(18) . . ?
C74 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
C77 C80 H80 117.4 . . ?
C81 C80 C77 125.2(18) . . ?
C81 C80 H80 117.4 . . ?
C80 C81 H81 118.5 . . ?
C80 C81 C82 122.9(18) . . ?
C82 C81 H81 118.5 . . ?
O15 C82 C81 117.9(17) . . ?
O15 C82 C83 120.8(18) . . ?
C81 C82 C83 121.3(19) . . ?
C82 C83 H83 118.4 . . ?
C84 C83 C82 123(2) . . ?
C84 C83 H83 118.4 . . ?
O16 C84 C83 121.4(19) . . ?
O16 C84 C85 119.0(19) . . ?
C83 C84 C85 120(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 120(2) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 117.6 . . ?
C85 C86 C87 125(2) . . ?
C87 C86 H86 117.6 . . ?
C88 C87 C86 125.3(18) . . ?
C88 C87 C92 120.2(17) . . ?
C92 C87 C86 114.2(17) . . ?
C87 C88 H88 119.0 . . ?
C87 C88 C89 122.1(17) . . ?
C89 C88 H88 119.0 . . ?
C88 C89 H89 121.3 . . ?
C88 C89 C90 117.3(16) . . ?
C90 C89 H89 121.3 . . ?
C89 C90 O17 119.8(15) . . ?
C91 C90 O17 119.0(17) . . ?
C91 C90 C89 121.2(17) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 C90 118.8(18) . . ?
C92 C91 H91 120.6 . . ?
C87 C92 H92 119.9 . . ?
C91 C92 C87 120.2(17) . . ?
C91 C92 H92 119.9 . . ?
O17 C93 C94 107.5(16) . . ?
O18 C93 O17 124.9(17) . . ?
O18 C93 C94 127.6(17) . . ?
C93 C94 H94A 108.6 . . ?
C93 C94 H94B 108.6 . . ?
C93 C94 C95 114.7(15) . . ?
H94A C94 H94B 107.6 . . ?
C95 C94 H94A 108.6 . . ?
C95 C94 H94B 108.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 C96 110.8(14) . . ?
H95A C95 H95B 108.1 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C95 C96 H96A 108.5 . . ?
C95 C96 H96B 108.5 . . ?
H96A C96 H96B 107.5 . . ?
C97 C96 C95 115.0(14) . . ?
C97 C96 H96A 108.5 . . ?
C97 C96 H96B 108.5 . . ?
C96 C97 H97A 108.8 . . ?
C96 C97 H97B 108.8 . . ?
C96 C97 C98 113.7(15) . . ?
H97A C97 H97B 107.7 . . ?
C98 C97 H97A 108.8 . . ?
C98 C97 H97B 108.8 . . ?
C97 C98 H98A 108.7 . . ?
C97 C98 H98B 108.7 . . ?
C97 C98 C99 114.1(15) . . ?
H98A C98 H98B 107.6 . . ?
C99 C98 H98A 108.7 . . ?
C99 C98 H98B 108.7 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C106 O20 C107 123.1(16) . . ?
C117 O22 H22 109.5 . . ?
C123 O23 C126 119.1(17) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C100 C101 H10D 108.1 . . ?
C100 C101 H10E 108.1 . . ?
C100 C101 C102 116.6(17) . . ?
H10D C101 H10E 107.3 . . ?
C102 C101 H10D 108.1 . . ?
C102 C101 H10E 108.1 . . ?
C101 C102 H10F 107.8 . . ?
C101 C102 H10G 107.8 . . ?
H10F C102 H10G 107.1 . . ?
C103 C102 C101 118.1(16) . . ?
C103 C102 H10F 107.8 . . ?
C103 C102 H10G 107.8 . . ?
C102 C103 H10H 107.9 . . ?
C102 C103 H10I 107.9 . . ?
C102 C103 C104 117.5(16) . . ?
H10H C103 H10I 107.2 . . ?
C104 C103 H10H 107.9 . . ?
C104 C103 H10I 107.9 . . ?
C103 C104 H10J 109.6 . . ?
C103 C104 H10K 109.6 . . ?
H10J C104 H10K 108.1 . . ?
C105 C104 C103 110.2(16) . . ?
C105 C104 H10J 109.6 . . ?
C105 C104 H10K 109.6 . . ?
C104 C105 H10L 108.8 . . ?
C104 C105 H10M 108.8 . . ?
C104 C105 C106 113.7(17) . . ?
H10L C105 H10M 107.7 . . ?
C106 C105 H10L 108.8 . . ?
C106 C105 H10M 108.8 . . ?
O19 C106 O20 121.4(19) . . ?
O19 C106 C105 128.1(18) . . ?
O20 C106 C105 110.3(17) . . ?
C108 C107 O20 120(2) . . ?
C108 C107 C112 122.3(19) . . ?
C112 C107 O20 117.9(17) . . ?
C107 C108 H108 118.7 . . ?
C107 C108 C109 123(2) . . ?
C109 C108 H108 118.7 . . ?
C108 C109 H109 120.8 . . ?
C108 C109 C110 118.4(18) . . ?
C110 C109 H109 120.8 . . ?
C109 C110 C113 121.0(18) . . ?
C111 C110 C109 118.4(17) . . ?
C111 C110 C113 120.5(19) . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120(2) . . ?
C112 C111 H111 119.8 . . ?
C107 C112 H112 121.2 . . ?
C111 C112 C107 117.5(18) . . ?
C111 C112 H112 121.2 . . ?
C110 C113 H113 117.7 . . ?
C114 C113 C110 125(2) . . ?
C114 C113 H113 117.7 . . ?
C113 C114 H114 118.5 . . ?
C113 C114 C115 123(2) . . ?
C115 C114 H114 118.5 . . ?
O21 C115 C114 119.9(19) . . ?
O21 C115 C116 122(2) . . ?
C116 C115 C114 118(2) . . ?
C115 C116 H116 118.4 . . ?
C117 C116 C115 123(2) . . ?
C117 C116 H116 118.4 . . ?
O22 C117 C118 117(2) . . ?
C116 C117 O22 119(2) . . ?
C116 C117 C118 123(3) . . ?
C117 C118 H118 114.2 . . ?
C119 C118 C117 132(3) . . ?
C119 C118 H118 114.2 . . ?
C118 C119 H119 112.6 . . ?
C118 C119 C120 135(3) . . ?
C120 C119 H119 112.6 . . ?
C119 C120 C121 118(2) . . ?
C125 C120 C119 125(2) . . ?
C125 C120 C121 117(2) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 C120 119(2) . . ?
C122 C121 H121 120.6 . . ?
C121 C122 H122 121.0 . . ?
C123 C122 C121 118(2) . . ?
C123 C122 H122 121.0 . . ?
C122 C123 O23 112(2) . . ?
C122 C123 C124 123(2) . . ?
C124 C123 O23 124(2) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 C123 119(2) . . ?
C125 C124 H124 120.4 . . ?
C120 C125 H125 118.3 . . ?
C124 C125 C120 123(2) . . ?
C124 C125 H125 118.3 . . ?
O24 C126 O23 117.6(19) . . ?
O24 C126 C127 131(2) . . ?
C127 C126 O23 110.9(19) . . ?
C126 C127 H12A 108.2 . . ?
C126 C127 H12B 108.2 . . ?
C126 C127 C128 116.2(18) . . ?
H12A C127 H12B 107.4 . . ?
C128 C127 H12A 108.2 . . ?
C128 C127 H12B 108.2 . . ?
C127 C128 H12C 109.2 . . ?
C127 C128 H12D 109.2 . . ?
H12C C128 H12D 107.9 . . ?
C129 C128 C127 112.0(15) . . ?
C129 C128 H12C 109.2 . . ?
C129 C128 H12D 109.2 . . ?
C128 C129 H12E 109.2 . . ?
C128 C129 H12F 109.2 . . ?
C128 C129 C130 112.1(15) . . ?
H12E C129 H12F 107.9 . . ?
C130 C129 H12E 109.2 . . ?
C130 C129 H12F 109.2 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 108.1 . . ?
C131 C130 C129 110.6(15) . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
C130 C131 H13C 109.4 . . ?
C130 C131 H13D 109.4 . . ?
C130 C131 C132 111.3(16) . . ?
H13C C131 H13D 108.0 . . ?
C132 C131 H13C 109.4 . . ?
C132 C131 H13D 109.4 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13F 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C139 O26 C140 111.1(18) . . ?
C148 O27 H27 109.5 . . ?
C159 O29 C156 118.9(17) . . ?
H13H C133 H13I 109.5 . . ?
H13H C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C134 C133 H13H 109.5 . . ?
C134 C133 H13I 109.5 . . ?
C134 C133 H13J 109.5 . . ?
C133 C134 H13K 105.6 . . ?
C133 C134 H13L 105.6 . . ?
C133 C134 C135 127(2) . . ?
H13K C134 H13L 106.1 . . ?
C135 C134 H13K 105.6 . . ?
C135 C134 H13L 105.6 . . ?
C134 C135 H13M 107.3 . . ?
C134 C135 H13N 107.3 . . ?
C134 C135 C136 120(2) . . ?
H13M C135 H13N 106.9 . . ?
C136 C135 H13M 107.3 . . ?
C136 C135 H13N 107.3 . . ?
C135 C136 H13O 107.5 . . ?
C135 C136 H13P 107.5 . . ?
C135 C136 C137 119.3(19) . . ?
H13O C136 H13P 107.0 . . ?
C137 C136 H13O 107.5 . . ?
C137 C136 H13P 107.5 . . ?
C136 C137 H13Q 108.0 . . ?
C136 C137 H13R 108.0 . . ?
C136 C137 C138 117.4(19) . . ?
H13Q C137 H13R 107.2 . . ?
C138 C137 H13Q 108.0 . . ?
C138 C137 H13R 108.0 . . ?
C137 C138 H13S 108.1 . . ?
C137 C138 H13T 108.1 . . ?
H13S C138 H13T 107.3 . . ?
C139 C138 C137 117(2) . . ?
C139 C138 H13S 108.1 . . ?
C139 C138 H13T 108.1 . . ?
O25 C139 O26 103(2) . . ?
O25 C139 C138 150(3) . . ?
C138 C139 O26 105(2) . . ?
C141 C140 O26 125.0(18) . . ?
C145 C140 O26 112(2) . . ?
C145 C140 C141 118(2) . . ?
C140 C141 H141 118.7 . . ?
C142 C141 C140 123(2) . . ?
C142 C141 H141 118.7 . . ?
C141 C142 H142 118.5 . . ?
C141 C142 C143 123(2) . . ?
C143 C142 H142 118.5 . . ?
C142 C143 C144 115(2) . . ?
C142 C143 C146 126(2) . . ?
C146 C143 C144 119(2) . . ?
C143 C144 H144 120.3 . . ?
C145 C144 C143 119(2) . . ?
C145 C144 H144 120.3 . . ?
C140 C145 C144 122(2) . . ?
C140 C145 H145 118.8 . . ?
C144 C145 H145 118.8 . . ?
C143 C146 H146 111.7 . . ?
C147 C146 C143 137(3) . . ?
C147 C146 H146 111.7 . . ?
C146 C147 H147 113.5 . . ?
C146 C147 C148 133(3) . . ?
C148 C147 H147 113.5 . . ?
O27 C148 C147 115.0(19) . . ?
C149 C148 O27 121(2) . . ?
C149 C148 C147 123(2) . . ?
C148 C149 H149 118.7 . . ?
C148 C149 C150 123(2) . . ?
C150 C149 H149 118.7 . . ?
O28 C150 C149 121(2) . . ?
O28 C150 C151 122(2) . . ?
C149 C150 C151 117(2) . . ?
C150 C151 H151 118.0 . . ?
C152 C151 C150 124(2) . . ?
C152 C151 H151 118.0 . . ?
C151 C152 H152 116.1 . . ?
C151 C152 C153 128(2) . . ?
C153 C152 H152 116.1 . . ?
C152 C153 C154 120.7(18) . . ?
C158 C153 C152 125(2) . . ?
C158 C153 C154 114.6(18) . . ?
C153 C154 H154 119.7 . . ?
C155 C154 C153 120.6(18) . . ?
C155 C154 H154 119.7 . . ?
C154 C155 H155 120.1 . . ?
C156 C155 C154 120(2) . . ?
C156 C155 H155 120.1 . . ?
C155 C156 O29 116(2) . . ?
C155 C156 C157 123(2) . . ?
C157 C156 O29 120.4(18) . . ?
C156 C157 H157 122.0 . . ?
C158 C157 C156 116.0(19) . . ?
C158 C157 H157 122.0 . . ?
C153 C158 H158 117.0 . . ?
C157 C158 C153 126(2) . . ?
C157 C158 H158 117.0 . . ?
O29 C159 C160 109.4(19) . . ?
O30 C159 O29 125(2) . . ?
O30 C159 C160 125(2) . . ?
C159 C160 H16A 108.5 . . ?
C159 C160 H16B 108.5 . . ?
H16A C160 H16B 107.5 . . ?
C161 C160 C159 115.2(18) . . ?
C161 C160 H16A 108.5 . . ?
C161 C160 H16B 108.5 . . ?
C160 C161 H16C 109.6 . . ?
C160 C161 H16D 109.6 . . ?
C160 C161 C162 110.5(17) . . ?
H16C C161 H16D 108.1 . . ?
C162 C161 H16C 109.6 . . ?
C162 C161 H16D 109.6 . . ?
C161 C162 H16E 108.3 . . ?
C161 C162 H16F 108.3 . . ?
H16E C162 H16F 107.4 . . ?
C163 C162 C161 115.7(16) . . ?
C163 C162 H16E 108.3 . . ?
C163 C162 H16F 108.3 . . ?
C162 C163 H16G 108.2 . . ?
C162 C163 H16H 108.2 . . ?
C162 C163 C164 116.6(16) . . ?
H16G C163 H16H 107.3 . . ?
C164 C163 H16G 108.2 . . ?
C164 C163 H16H 108.2 . . ?
C163 C164 H16I 108.2 . . ?
C163 C164 H16J 108.2 . . ?
H16I C164 H16J 107.3 . . ?
C165 C164 C163 116.4(17) . . ?
C165 C164 H16I 108.2 . . ?
C165 C164 H16J 108.2 . . ?
C164 C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
C164 C165 H16M 109.5 . . ?
H16K C165 H16L 109.5 . . ?
H16K C165 H16M 109.5 . . ?
H16L C165 H16M 109.5 . . ?
C172 O32 C173 119.0(13) . . ?
C183 O34 H34 109.5 . . ?
C189 O35 C192 121.1(15) . . ?
H16N C166 H16O 109.5 . . ?
H16N C166 H16P 109.5 . . ?
H16O C166 H16P 109.5 . . ?
C167 C166 H16N 109.5 . . ?
C167 C166 H16O 109.5 . . ?
C167 C166 H16P 109.5 . . ?
C166 C167 H16Q 108.6 . . ?
C166 C167 H16R 108.6 . . ?
H16Q C167 H16R 107.6 . . ?
C168 C167 C166 114.5(15) . . ?
C168 C167 H16Q 108.6 . . ?
C168 C167 H16R 108.6 . . ?
C167 C168 H16S 108.4 . . ?
C167 C168 H16T 108.4 . . ?
C167 C168 C169 115.3(15) . . ?
H16S C168 H16T 107.5 . . ?
C169 C168 H16S 108.4 . . ?
C169 C168 H16T 108.4 . . ?
C168 C169 H16U 108.1 . . ?
C168 C169 H16V 108.1 . . ?
H16U C169 H16V 107.3 . . ?
C170 C169 C168 116.9(14) . . ?
C170 C169 H16U 108.1 . . ?
C170 C169 H16V 108.1 . . ?
C169 C170 H17A 109.1 . . ?
C169 C170 H17B 109.1 . . ?
H17A C170 H17B 107.9 . . ?
C171 C170 C169 112.3(14) . . ?
C171 C170 H17A 109.1 . . ?
C171 C170 H17B 109.1 . . ?
C170 C171 H17C 108.8 . . ?
C170 C171 H17D 108.8 . . ?
C170 C171 C172 113.7(15) . . ?
H17C C171 H17D 107.7 . . ?
C172 C171 H17C 108.8 . . ?
C172 C171 H17D 108.8 . . ?
O31 C172 O32 122.6(16) . . ?
O31 C172 C171 130.3(18) . . ?
O32 C172 C171 107.0(15) . . ?
C174 C173 O32 116.0(15) . . ?
C178 C173 O32 119.2(16) . . ?
C178 C173 C174 124.8(16) . . ?
C173 C174 H174 121.7 . . ?
C173 C174 C175 116.7(16) . . ?
C175 C174 H174 121.7 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 C174 120.0(17) . . ?
C176 C175 H175 120.0 . . ?
C175 C176 C177 120.8(16) . . ?
C175 C176 C179 125.0(18) . . ?
C177 C176 C179 114.1(17) . . ?
C176 C177 H177 119.5 . . ?
C178 C177 C176 120.9(17) . . ?
C178 C177 H177 119.5 . . ?
C173 C178 C177 116.5(17) . . ?
C173 C178 H178 121.7 . . ?
C177 C178 H178 121.7 . . ?
C176 C179 H179 118.2 . . ?
C180 C179 C176 124(2) . . ?
C180 C179 H179 118.2 . . ?
C179 C180 H180 120.7 . . ?
C179 C180 C181 119(2) . . ?
C181 C180 H180 120.7 . . ?
O33 C181 C180 117.7(19) . . ?
O33 C181 C182 123(2) . . ?
C182 C181 C180 119(2) . . ?
C181 C182 H182 118.9 . . ?
C181 C182 C183 122(2) . . ?
C183 C182 H182 118.9 . . ?
O34 C183 C182 120.5(18) . . ?
O34 C183 C184 120.0(17) . . ?
C184 C183 C182 119.5(18) . . ?
C183 C184 H184 120.1 . . ?
C185 C184 C183 119.7(18) . . ?
C185 C184 H184 120.1 . . ?
C184 C185 H185 119.1 . . ?
C184 C185 C186 121.9(18) . . ?
C186 C185 H185 119.1 . . ?
C187 C186 C185 124.6(15) . . ?
C187 C186 C191 118.5(16) . . ?
C191 C186 C185 116.8(16) . . ?
C186 C187 H187 119.3 . . ?
C188 C187 C186 121.4(16) . . ?
C188 C187 H187 119.3 . . ?
C187 C188 H188 120.3 . . ?
C187 C188 C189 119.4(17) . . ?
C189 C188 H188 120.3 . . ?
O35 C189 C188 114.5(16) . . ?
C190 C189 O35 126.5(17) . . ?
C190 C189 C188 118.5(17) . . ?
C189 C190 H190 118.1 . . ?
C189 C190 C191 123.9(17) . . ?
C191 C190 H190 118.1 . . ?
C186 C191 H191 121.0 . . ?
C190 C191 C186 118.0(17) . . ?
C190 C191 H191 121.0 . . ?
O35 C192 C193 106.6(16) . . ?
O36 C192 O35 123.2(17) . . ?
O36 C192 C193 130.2(18) . . ?
C192 C193 H19A 108.7 . . ?
C192 C193 H19B 108.7 . . ?
C192 C193 C194 114.3(16) . . ?
H19A C193 H19B 107.6 . . ?
C194 C193 H19A 108.7 . . ?
C194 C193 H19B 108.7 . . ?
C193 C194 H19C 109.3 . . ?
C193 C194 H19D 109.3 . . ?
C193 C194 C195 111.5(15) . . ?
H19C C194 H19D 108.0 . . ?
C195 C194 H19C 109.3 . . ?
C195 C194 H19D 109.3 . . ?
C194 C195 H19E 108.7 . . ?
C194 C195 H19F 108.7 . . ?
H19E C195 H19F 107.6 . . ?
C196 C195 C194 114.3(15) . . ?
C196 C195 H19E 108.7 . . ?
C196 C195 H19F 108.7 . . ?
C195 C196 H19G 108.8 . . ?
C195 C196 H19H 108.8 . . ?
H19G C196 H19H 107.7 . . ?
C197 C196 C195 114.0(16) . . ?
C197 C196 H19G 108.8 . . ?
C197 C196 H19H 108.8 . . ?
C196 C197 H19I 108.6 . . ?
C196 C197 H19J 108.6 . . ?
C196 C197 C198 114.5(16) . . ?
H19I C197 H19J 107.6 . . ?
C198 C197 H19I 108.6 . . ?
C198 C197 H19J 108.6 . . ?
C197 C198 H19K 109.5 . . ?
C197 C198 H19L 109.5 . . ?
C197 C198 H19M 109.5 . . ?
H19K C198 H19L 109.5 . . ?
H19K C198 H19M 109.5 . . ?
H19L C198 H19M 109.5 . . ?
C205 O38 C206 120.2(14) . . ?
C216 O40 H40 109.5 . . ?
C222 O41 C225 116.3(14) . . ?
H19N C199 H19O 109.5 . . ?
H19N C199 H19P 109.5 . . ?
H19O C199 H19P 109.5 . . ?
C200 C199 H19N 109.5 . . ?
C200 C199 H19O 109.5 . . ?
C200 C199 H19P 109.5 . . ?
C199 C200 H20A 108.7 . . ?
C199 C200 H20B 108.7 . . ?
C199 C200 C201 114.3(16) . . ?
H20A C200 H20B 107.6 . . ?
C201 C200 H20A 108.7 . . ?
C201 C200 H20B 108.7 . . ?
C200 C201 H20C 109.0 . . ?
C200 C201 H20D 109.0 . . ?
H20C C201 H20D 107.8 . . ?
C202 C201 C200 113.0(16) . . ?
C202 C201 H20C 109.0 . . ?
C202 C201 H20D 109.0 . . ?
C201 C202 H20E 108.8 . . ?
C201 C202 H20F 108.8 . . ?
H20E C202 H20F 107.7 . . ?
C203 C202 C201 113.7(16) . . ?
C203 C202 H20E 108.8 . . ?
C203 C202 H20F 108.8 . . ?
C202 C203 H20G 109.3 . . ?
C202 C203 H20H 109.3 . . ?
C202 C203 C204 111.5(15) . . ?
H20G C203 H20H 108.0 . . ?
C204 C203 H20G 109.3 . . ?
C204 C203 H20H 109.3 . . ?
C203 C204 H20I 108.3 . . ?
C203 C204 H20J 108.3 . . ?
H20I C204 H20J 107.4 . . ?
C205 C204 C203 115.9(16) . . ?
C205 C204 H20I 108.3 . . ?
C205 C204 H20J 108.3 . . ?
O37 C205 O38 121.2(18) . . ?
O37 C205 C204 129.1(18) . . ?
O38 C205 C204 109.7(17) . . ?
C207 C206 O38 115.4(18) . . ?
C207 C206 C211 125.5(19) . . ?
C211 C206 O38 117.9(15) . . ?
C206 C207 H207 121.1 . . ?
C206 C207 C208 117.8(19) . . ?
C208 C207 H207 121.1 . . ?
C207 C208 H208 118.6 . . ?
C207 C208 C209 122.9(17) . . ?
C209 C208 H208 118.6 . . ?
C210 C209 C208 114.2(18) . . ?
C210 C209 C212 124.4(18) . . ?
C212 C209 C208 121.3(17) . . ?
C209 C210 H210 117.4 . . ?
C209 C210 C211 125.2(19) . . ?
C211 C210 H210 117.4 . . ?
C206 C211 H211 122.9 . . ?
C210 C211 C206 114.3(17) . . ?
C210 C211 H211 122.9 . . ?
C209 C212 H212 114.3 . . ?
C213 C212 C209 131(2) . . ?
C213 C212 H212 114.3 . . ?
C212 C213 H213 116.0 . . ?
C212 C213 C214 128(2) . . ?
C214 C213 H213 116.0 . . ?
O39 C214 C213 119(2) . . ?
O39 C214 C215 122(2) . . ?
C215 C214 C213 119(2) . . ?
C214 C215 H215 118.1 . . ?
C214 C215 C216 124(2) . . ?
C216 C215 H215 118.1 . . ?
O40 C216 C217 119(2) . . ?
C215 C216 O40 114(2) . . ?
C215 C216 C217 126(2) . . ?
C216 C217 H217 115.8 . . ?
C218 C217 C216 128(2) . . ?
C218 C217 H217 115.8 . . ?
C217 C218 H218 113.5 . . ?
C217 C218 C219 133(2) . . ?
C219 C218 H218 113.5 . . ?
C218 C219 C220 122(2) . . ?
C224 C219 C218 123(2) . . ?
C224 C219 C220 114.0(18) . . ?
C219 C220 H220 119.3 . . ?
C221 C220 C219 121.5(19) . . ?
C221 C220 H220 119.3 . . ?
C220 C221 H221 119.8 . . ?
C222 C221 C220 120(2) . . ?
C222 C221 H221 119.8 . . ?
O41 C222 C223 115.5(19) . . ?
C221 C222 O41 125(2) . . ?
C221 C222 C223 119(2) . . ?
C222 C223 H223 118.5 . . ?
C224 C223 C222 123(2) . . ?
C224 C223 H223 118.5 . . ?
C219 C224 C223 122(2) . . ?
C219 C224 H224 118.9 . . ?
C223 C224 H224 118.9 . . ?
O41 C225 C226 112.1(16) . . ?
O42 C225 O41 123.8(18) . . ?
O42 C225 C226 124.0(19) . . ?
C225 C226 H22C 108.4 . . ?
C225 C226 H22D 108.4 . . ?
C225 C226 C227 115.7(16) . . ?
H22C C226 H22D 107.4 . . ?
C227 C226 H22C 108.4 . . ?
C227 C226 H22D 108.4 . . ?
C226 C227 H22E 109.3 . . ?
C226 C227 H22F 109.3 . . ?
C226 C227 C228 111.7(15) . . ?
H22E C227 H22F 107.9 . . ?
C228 C227 H22E 109.3 . . ?
C228 C227 H22F 109.3 . . ?
C227 C228 H22G 108.6 . . ?
C227 C228 H22H 108.6 . . ?
H22G C228 H22H 107.6 . . ?
C229 C228 C227 114.7(15) . . ?
C229 C228 H22G 108.6 . . ?
C229 C228 H22H 108.6 . . ?
C228 C229 H22I 108.7 . . ?
C228 C229 H22J 108.7 . . ?
C228 C229 C230 114.3(15) . . ?
H22I C229 H22J 107.6 . . ?
C230 C229 H22I 108.7 . . ?
C230 C229 H22J 108.7 . . ?
C229 C230 H23C 109.0 . . ?
C229 C230 H23D 109.0 . . ?
H23C C230 H23D 107.8 . . ?
C231 C230 C229 112.8(16) . . ?
C231 C230 H23C 109.0 . . ?
C231 C230 H23D 109.0 . . ?
C230 C231 H23E 109.5 . . ?
C230 C231 H23F 109.5 . . ?
C230 C231 H23G 109.5 . . ?
H23E C231 H23F 109.5 . . ?
H23E C231 H23G 109.5 . . ?
H23F C231 H23G 109.5 . . ?
C238 O44 C239 113.7(15) . . ?
C247 O45 H45A 109.5 . . ?
C258 O47 C255 123.9(16) . . ?
H23H C232 H23I 109.5 . . ?
H23H C232 H23J 109.5 . . ?
H23I C232 H23J 109.5 . . ?
C233 C232 H23H 109.5 . . ?
C233 C232 H23I 109.5 . . ?
C233 C232 H23J 109.5 . . ?
C232 C233 H23K 108.5 . . ?
C232 C233 H23L 108.5 . . ?
C232 C233 C234 115.0(19) . . ?
H23K C233 H23L 107.5 . . ?
C234 C233 H23K 108.5 . . ?
C234 C233 H23L 108.5 . . ?
C233 C234 H23M 108.9 . . ?
C233 C234 H23N 108.9 . . ?
H23M C234 H23N 107.7 . . ?
C235 C234 C233 113.5(17) . . ?
C235 C234 H23M 108.9 . . ?
C235 C234 H23N 108.9 . . ?
C234 C235 H23O 108.7 . . ?
C234 C235 H23P 108.7 . . ?
C234 C235 C236 114.3(16) . . ?
H23O C235 H23P 107.6 . . ?
C236 C235 H23O 108.7 . . ?
C236 C235 H23P 108.7 . . ?
C235 C236 H23Q 109.3 . . ?
C235 C236 H23R 109.3 . . ?
H23Q C236 H23R 107.9 . . ?
C237 C236 C235 111.8(16) . . ?
C237 C236 H23Q 109.3 . . ?
C237 C236 H23R 109.3 . . ?
C236 C237 H23S 108.1 . . ?
C236 C237 H23T 108.1 . . ?
C236 C237 C238 116.9(17) . . ?
H23S C237 H23T 107.3 . . ?
C238 C237 H23S 108.1 . . ?
C238 C237 H23T 108.1 . . ?
O43 C238 O44 128(2) . . ?
O43 C238 C237 120(2) . . ?
O44 C238 C237 111.4(17) . . ?
O44 C239 C240 114.4(19) . . ?
O44 C239 C244 128.3(19) . . ?
C244 C239 C240 116.8(19) . . ?
C239 C240 H240 119.8 . . ?
C241 C240 C239 120(2) . . ?
C241 C240 H240 119.8 . . ?
C240 C241 H241 117.7 . . ?
C242 C241 C240 125(2) . . ?
C242 C241 H241 117.7 . . ?
C241 C242 C243 117(2) . . ?
C241 C242 C245 120(2) . . ?
C245 C242 C243 122(2) . . ?
C242 C243 H243 120.5 . . ?
C244 C243 C242 119(2) . . ?
C244 C243 H243 120.5 . . ?
C239 C244 H244 119.1 . . ?
C243 C244 C239 122(2) . . ?
C243 C244 H244 119.1 . . ?
C242 C245 H245 113.1 . . ?
C246 C245 C242 134(3) . . ?
C246 C245 H245 113.1 . . ?
C245 C246 H246 113.4 . . ?
C245 C246 C247 133(3) . . ?
C247 C246 H246 113.4 . . ?
O45 C247 C246 118(2) . . ?
C248 C247 O45 113(2) . . ?
C248 C247 C246 129(3) . . ?
C247 C248 H248 116.9 . . ?
C249 C248 C247 126(3) . . ?
C249 C248 H248 116.9 . . ?
O46 C249 C248 121(2) . . ?
O46 C249 C250 116(2) . . ?
C248 C249 C250 123(2) . . ?
C249 C250 H250 115.5 . . ?
C251 C250 C249 129(2) . . ?
C251 C250 H250 115.5 . . ?
C250 C251 H251 113.6 . . ?
C250 C251 C252 133(2) . . ?
C252 C251 H251 113.6 . . ?
C251 C252 C253 120.4(18) . . ?
C257 C252 C251 125(2) . . ?
C257 C252 C253 114.2(19) . . ?
C252 C253 H253 119.5 . . ?
C254 C253 C252 121.0(18) . . ?
C254 C253 H253 119.5 . . ?
C253 C254 H254 119.0 . . ?
C255 C254 C253 122(2) . . ?
C255 C254 H254 119.0 . . ?
C254 C255 O47 118.2(18) . . ?
C254 C255 C256 122(2) . . ?
C256 C255 O47 120.1(16) . . ?
C255 C256 H256 122.1 . . ?
C257 C256 C255 115.9(18) . . ?
C257 C256 H256 122.1 . . ?
C252 C257 H257 117.4 . . ?
C256 C257 C252 125(2) . . ?
C256 C257 H257 117.4 . . ?
O47 C258 C259 113.3(18) . . ?
O48 C258 O47 120(2) . . ?
O48 C258 C259 126(2) . . ?
C258 C259 H25C 108.0 . . ?
C258 C259 H25D 108.0 . . ?
C258 C259 C260 117.1(18) . . ?
H25C C259 H25D 107.3 . . ?
C260 C259 H25C 108.0 . . ?
C260 C259 H25D 108.0 . . ?
C259 C260 H26D 109.0 . . ?
C259 C260 H26E 109.0 . . ?
C259 C260 C261 112.8(17) . . ?
H26D C260 H26E 107.8 . . ?
C261 C260 H26D 109.0 . . ?
C261 C260 H26E 109.0 . . ?
C260 C261 H26F 108.4 . . ?
C260 C261 H26G 108.4 . . ?
C260 C261 C262 115.6(17) . . ?
H26F C261 H26G 107.4 . . ?
C262 C261 H26F 108.4 . . ?
C262 C261 H26G 108.4 . . ?
C261 C262 H26H 108.6 . . ?
C261 C262 H26I 108.6 . . ?
C261 C262 C263 114.5(16) . . ?
H26H C262 H26I 107.6 . . ?
C263 C262 H26H 108.6 . . ?
C263 C262 H26I 108.6 . . ?
C262 C263 H26J 108.8 . . ?
C262 C263 H26K 108.8 . . ?
H26J C263 H26K 107.7 . . ?
C264 C263 C262 113.6(16) . . ?
C264 C263 H26J 108.8 . . ?
C264 C263 H26K 108.8 . . ?
C263 C264 H26L 109.5 . . ?
C263 C264 H26M 109.5 . . ?
C263 C264 H26N 109.5 . . ?
H26L C264 H26M 109.5 . . ?
H26L C264 H26N 109.5 . . ?
H26M C264 H26N 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
O1 H1 0.8400 . ?
O1 C9 1.22(2) . ?
O2 C11 1.27(2) . ?
O3 C17 1.37(2) . ?
O3 C20 1.38(2) . ?
O4 C20 1.18(2) . ?
O5 C1 1.404(19) . ?
O5 C27 1.341(19) . ?
O6 C27 1.21(2) . ?
C1 C2 1.41(2) . ?
C1 C6 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.34(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 C5 1.37(2) . ?
C4 C7 1.50(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.29(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.51(3) . ?
C9 C10 1.34(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(2) . ?
C11 C12 1.44(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.299(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.50(2) . ?
C14 C15 1.38(2) . ?
C14 C19 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(2) . ?
C17 C18 1.39(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.48(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.53(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.52(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.48(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.53(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.46(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.49(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.54(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.45(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O7 C40 1.16(2) . ?
O8 C40 1.318(17) . ?
O8 C46 1.42(2) . ?
O9 H9 0.8400 . ?
O9 C49 1.25(2) . ?
O10 C51 1.28(2) . ?
O11 C58 1.379(18) . ?
O11 C60 1.370(18) . ?
O12 C60 1.17(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.438(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.50(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.441(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.51(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.464(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.57(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(2) . ?
C41 C46 1.40(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.42(2) . ?
C43 C44 1.34(2) . ?
C43 C47 1.45(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.36(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.43(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.32(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.48(2) . ?
C49 C50 1.35(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.42(2) . ?
C51 C52 1.41(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.321(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.46(2) . ?
C54 C55 1.38(2) . ?
C54 C59 1.401(19) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(2) . ?
C56 H56 0.9500 . ?
C56 C58 1.425(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.39(2) . ?
C57 C59 1.383(19) . ?
C59 H59 0.9500 . ?
C60 C61 1.45(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.548(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.50(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.523(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.50(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.542(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O13 C73 1.18(2) . ?
O14 C73 1.38(2) . ?
O14 C74 1.366(18) . ?
O15 H15A 0.8400 . ?
O15 C82 1.30(2) . ?
O16 C84 1.24(2) . ?
O17 C90 1.470(19) . ?
O17 C93 1.28(2) . ?
O18 C93 1.226(19) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.546(19) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.50(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.50(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.52(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.51(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.46(2) . ?
C74 C75 1.42(2) . ?
C74 C79 1.36(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.39(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.39(2) . ?
C77 C78 1.43(2) . ?
C77 C80 1.48(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.39(2) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.344(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.41(2) . ?
C82 C83 1.48(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.28(2) . ?
C84 C85 1.52(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.26(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.47(2) . ?
C87 C88 1.37(2) . ?
C87 C92 1.45(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.41(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.46(2) . ?
C90 C91 1.41(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.40(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.48(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.52(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.526(19) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.51(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.515(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.53(2) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O19 C106 1.20(2) . ?
O20 C106 1.36(2) . ?
O20 C107 1.42(2) . ?
O21 C115 1.29(2) . ?
O22 H22 0.8400 . ?
O22 C117 1.43(3) . ?
O23 C123 1.42(2) . ?
O23 C126 1.44(2) . ?
O24 C126 1.22(2) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.470(19) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.53(2) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.483(19) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 C104 1.54(2) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.476(19) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 C106 1.51(2) . ?
C107 C108 1.28(2) . ?
C107 C112 1.40(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.36(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.42(3) . ?
C110 C111 1.38(2) . ?
C110 C113 1.43(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.39(2) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.34(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.49(2) . ?
C115 C116 1.37(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.35(2) . ?
C117 C118 1.45(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.24(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.42(2) . ?
C120 C121 1.48(3) . ?
C120 C125 1.36(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.41(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.35(2) . ?
C123 C124 1.39(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.33(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.38(3) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C127 C128 1.538(18) . ?
C128 H12C 0.9900 . ?
C128 H12D 0.9900 . ?
C128 C129 1.50(2) . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C129 C130 1.594(19) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.51(2) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.576(19) . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
O25 C139 1.18(3) . ?
O26 C139 1.42(2) . ?
O26 C140 1.53(2) . ?
O27 H27 0.8400 . ?
O27 C148 1.42(3) . ?
O28 C150 1.24(3) . ?
O29 C156 1.44(2) . ?
O29 C159 1.32(2) . ?
O30 C159 1.18(2) . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 C134 1.455(17) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C134 C135 1.47(2) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.484(18) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C136 C137 1.49(2) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C137 C138 1.489(17) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C138 C139 1.34(2) . ?
C140 C141 1.40(3) . ?
C140 C145 1.33(2) . ?
C141 H141 0.9500 . ?
C141 C142 1.30(2) . ?
C142 H142 0.9500 . ?
C142 C143 1.36(2) . ?
C143 C144 1.48(3) . ?
C143 C146 1.41(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.35(2) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C146 C147 1.22(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.48(3) . ?
C148 C149 1.34(2) . ?
C149 H149 0.9500 . ?
C149 C150 1.37(2) . ?
C150 C151 1.47(2) . ?
C151 H151 0.9500 . ?
C151 C152 1.34(2) . ?
C152 H152 0.9500 . ?
C152 C153 1.38(2) . ?
C153 C154 1.45(3) . ?
C153 C158 1.36(2) . ?
C154 H154 0.9500 . ?
C154 C155 1.38(2) . ?
C155 H155 0.9500 . ?
C155 C156 1.31(2) . ?
C156 C157 1.41(3) . ?
C157 H157 0.9500 . ?
C157 C158 1.35(2) . ?
C158 H158 0.9500 . ?
C159 C160 1.54(3) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C161 1.50(2) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C161 C162 1.52(2) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C162 C163 1.49(2) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C163 C164 1.52(2) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C164 C165 1.481(19) . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
O31 C172 1.184(19) . ?
O32 C172 1.34(2) . ?
O32 C173 1.452(17) . ?
O33 C181 1.22(2) . ?
O34 H34 0.8400 . ?
O34 C183 1.25(2) . ?
O35 C189 1.359(18) . ?
O35 C192 1.393(19) . ?
O36 C192 1.18(2) . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C166 H16P 0.9800 . ?
C166 C167 1.55(2) . ?
C167 H16Q 0.9900 . ?
C167 H16R 0.9900 . ?
C167 C168 1.467(19) . ?
C168 H16S 0.9900 . ?
C168 H16T 0.9900 . ?
C168 C169 1.54(2) . ?
C169 H16U 0.9900 . ?
C169 H16V 0.9900 . ?
C169 C170 1.484(18) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.48(2) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.51(2) . ?
C173 C174 1.42(2) . ?
C173 C178 1.37(2) . ?
C174 H174 0.9500 . ?
C174 C175 1.425(19) . ?
C175 H175 0.9500 . ?
C175 C176 1.36(2) . ?
C176 C177 1.43(2) . ?
C176 C179 1.53(2) . ?
C177 H177 0.9500 . ?
C177 C178 1.40(2) . ?
C178 H178 0.9500 . ?
C179 H179 0.9500 . ?
C179 C180 1.28(2) . ?
C180 H180 0.9500 . ?
C180 C181 1.53(2) . ?
C181 C182 1.28(2) . ?
C182 H182 0.9500 . ?
C182 C183 1.47(2) . ?
C183 C184 1.46(2) . ?
C184 H184 0.9500 . ?
C184 C185 1.340(19) . ?
C185 H185 0.9500 . ?
C185 C186 1.51(2) . ?
C186 C187 1.38(2) . ?
C186 C191 1.437(19) . ?
C187 H187 0.9500 . ?
C187 C188 1.38(2) . ?
C188 H188 0.9500 . ?
C188 C189 1.44(2) . ?
C189 C190 1.33(2) . ?
C190 H190 0.9500 . ?
C190 C191 1.38(2) . ?
C191 H191 0.9500 . ?
C192 C193 1.49(2) . ?
C193 H19A 0.9900 . ?
C193 H19B 0.9900 . ?
C193 C194 1.514(19) . ?
C194 H19C 0.9900 . ?
C194 H19D 0.9900 . ?
C194 C195 1.53(2) . ?
C195 H19E 0.9900 . ?
C195 H19F 0.9900 . ?
C195 C196 1.511(19) . ?
C196 H19G 0.9900 . ?
C196 H19H 0.9900 . ?
C196 C197 1.47(2) . ?
C197 H19I 0.9900 . ?
C197 H19J 0.9900 . ?
C197 C198 1.551(19) . ?
C198 H19K 0.9800 . ?
C198 H19L 0.9800 . ?
C198 H19M 0.9800 . ?
O37 C205 1.20(2) . ?
O38 C205 1.347(19) . ?
O38 C206 1.46(2) . ?
O39 C214 1.29(3) . ?
O40 H40 0.8400 . ?
O40 C216 1.43(3) . ?
O41 C222 1.336(19) . ?
O41 C225 1.41(2) . ?
O42 C225 1.142(19) . ?
C199 H19N 0.9800 . ?
C199 H19O 0.9800 . ?
C199 H19P 0.9800 . ?
C199 C200 1.52(2) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 C201 1.56(2) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C201 C202 1.53(2) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C202 C203 1.49(2) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C203 C204 1.496(19) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C204 C205 1.48(2) . ?
C206 C207 1.31(2) . ?
C206 C211 1.41(2) . ?
C207 H207 0.9500 . ?
C207 C208 1.36(2) . ?
C208 H208 0.9500 . ?
C208 C209 1.44(2) . ?
C209 C210 1.37(2) . ?
C209 C212 1.41(2) . ?
C210 H210 0.9500 . ?
C210 C211 1.38(2) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C212 C213 1.338(19) . ?
C213 H213 0.9500 . ?
C213 C214 1.42(2) . ?
C214 C215 1.35(2) . ?
C215 H215 0.9500 . ?
C215 C216 1.42(3) . ?
C216 C217 1.46(3) . ?
C217 H217 0.9500 . ?
C217 C218 1.26(2) . ?
C218 H218 0.9500 . ?
C218 C219 1.39(2) . ?
C219 C220 1.46(3) . ?
C219 C224 1.33(2) . ?
C220 H220 0.9500 . ?
C220 C221 1.35(2) . ?
C221 H221 0.9500 . ?
C221 C222 1.31(2) . ?
C222 C223 1.35(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.34(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.52(2) . ?
C226 H22C 0.9900 . ?
C226 H22D 0.9900 . ?
C226 C227 1.52(2) . ?
C227 H22E 0.9900 . ?
C227 H22F 0.9900 . ?
C227 C228 1.540(19) . ?
C228 H22G 0.9900 . ?
C228 H22H 0.9900 . ?
C228 C229 1.49(2) . ?
C229 H22I 0.9900 . ?
C229 H22J 0.9900 . ?
C229 C230 1.54(2) . ?
C230 H23C 0.9900 . ?
C230 H23D 0.9900 . ?
C230 C231 1.46(2) . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C231 H23G 0.9800 . ?
O43 C238 1.15(2) . ?
O44 C238 1.36(2) . ?
O44 C239 1.41(2) . ?
O45 H45A 0.8400 . ?
O45 C247 1.46(3) . ?
O46 C249 1.31(3) . ?
O47 C255 1.42(2) . ?
O47 C258 1.35(2) . ?
O48 C258 1.21(2) . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C232 H23J 0.9800 . ?
C232 C233 1.39(3) . ?
C233 H23K 0.9900 . ?
C233 H23L 0.9900 . ?
C233 C234 1.51(2) . ?
C234 H23M 0.9900 . ?
C234 H23N 0.9900 . ?
C234 C235 1.45(2) . ?
C235 H23O 0.9900 . ?
C235 H23P 0.9900 . ?
C235 C236 1.59(2) . ?
C236 H23Q 0.9900 . ?
C236 H23R 0.9900 . ?
C236 C237 1.50(2) . ?
C237 H23S 0.9900 . ?
C237 H23T 0.9900 . ?
C237 C238 1.58(2) . ?
C239 C240 1.44(3) . ?
C239 C244 1.42(2) . ?
C240 H240 0.9500 . ?
C240 C241 1.37(2) . ?
C241 H241 0.9500 . ?
C241 C242 1.35(3) . ?
C242 C243 1.47(3) . ?
C242 C245 1.38(2) . ?
C243 H243 0.9500 . ?
C243 C244 1.40(2) . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C245 C246 1.22(2) . ?
C246 H246 0.9500 . ?
C246 C247 1.46(3) . ?
C247 C248 1.39(3) . ?
C248 H248 0.9500 . ?
C248 C249 1.38(3) . ?
C249 C250 1.41(3) . ?
C250 H250 0.9500 . ?
C250 C251 1.32(2) . ?
C251 H251 0.9500 . ?
C251 C252 1.42(2) . ?
C252 C253 1.43(3) . ?
C252 C257 1.40(2) . ?
C253 H253 0.9500 . ?
C253 C254 1.35(2) . ?
C254 H254 0.9500 . ?
C254 C255 1.33(2) . ?
C255 C256 1.40(3) . ?
C256 H256 0.9500 . ?
C256 C257 1.37(2) . ?
C257 H257 0.9500 . ?
C258 C259 1.47(2) . ?
C259 H25C 0.9900 . ?
C259 H25D 0.9900 . ?
C259 C260 1.48(2) . ?
C260 H26D 0.9900 . ?
C260 H26E 0.9900 . ?
C260 C261 1.50(2) . ?
C261 H26F 0.9900 . ?
C261 H26G 0.9900 . ?
C261 C262 1.50(2) . ?
C262 H26H 0.9900 . ?
C262 H26I 0.9900 . ?
C262 C263 1.57(2) . ?
C263 H26J 0.9900 . ?
C263 H26K 0.9900 . ?
C263 C264 1.51(2) . ?
C264 H26L 0.9800 . ?
C264 H26M 0.9800 . ?
C264 H26N 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C9 C10 C11 -11(3) . . . . ?
O2 C11 C12 C13 -10(3) . . . . ?
O3 C17 C18 C19 171.3(16) . . . . ?
O3 C20 C21 C22 176.3(15) . . . . ?
O4 C20 C21 C22 -1(3) . . . . ?
O5 C1 C2 C3 -174.1(16) . . . . ?
O5 C1 C6 C5 173.0(15) . . . . ?
O5 C27 C28 C29 173.8(14) . . . . ?
O6 C27 C28 C29 2(3) . . . . ?
C1 O5 C27 O6 -4(3) . . . . ?
C1 O5 C27 C28 -177.3(14) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C1 C6 C5 2(3) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 C7 178.0(16) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C3 C4 C7 C8 -171.4(17) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C4 C7 C8 C9 179.0(15) . . . . ?
C5 C4 C7 C8 10(3) . . . . ?
C6 C1 C2 C3 -3(3) . . . . ?
C7 C4 C5 C6 -179.5(16) . . . . ?
C7 C8 C9 O1 7(3) . . . . ?
C7 C8 C9 C10 -172.5(17) . . . . ?
C8 C9 C10 C11 168.8(16) . . . . ?
C9 C10 C11 O2 15(3) . . . . ?
C9 C10 C11 C12 -168.3(18) . . . . ?
C10 C11 C12 C13 172.8(17) . . . . ?
C11 C12 C13 C14 -175.6(16) . . . . ?
C12 C13 C14 C15 -14(3) . . . . ?
C12 C13 C14 C19 165.1(16) . . . . ?
C13 C14 C15 C16 177.9(16) . . . . ?
C13 C14 C19 C18 -174.7(15) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C14 C19 C18 4(3) . . . . ?
C15 C16 C17 O3 -168.9(15) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C19 4(3) . . . . ?
C17 O3 C20 O4 -1(3) . . . . ?
C17 O3 C20 C21 -178.8(15) . . . . ?
C17 C18 C19 C14 -6(3) . . . . ?
C19 C14 C15 C16 -1(3) . . . . ?
C20 O3 C17 C16 -128.9(18) . . . . ?
C20 O3 C17 C18 63(2) . . . . ?
C20 C21 C22 C23 -172.4(16) . . . . ?
C21 C22 C23 C24 -177.4(16) . . . . ?
C22 C23 C24 C25 -176.6(17) . . . . ?
C23 C24 C25 C26 -179.7(17) . . . . ?
C27 O5 C1 C2 -69(2) . . . . ?
C27 O5 C1 C6 119.4(18) . . . . ?
C27 C28 C29 C30 174.0(15) . . . . ?
C28 C29 C30 C31 177.6(16) . . . . ?
C29 C30 C31 C32 -178.1(16) . . . . ?
C30 C31 C32 C33 -179.8(17) . . . . ?
O9 C49 C50 C51 -9(3) . . . . ?
O10 C51 C52 C53 -10(3) . . . . ?
O11 C60 C61 C62 169.0(13) . . . . ?
O12 C60 C61 C62 -9(3) . . . . ?
C34 C35 C36 C37 178.0(17) . . . . ?
C35 C36 C37 C38 -178.2(16) . . . . ?
C36 C37 C38 C39 176.1(16) . . . . ?
C37 C38 C39 C40 174.9(15) . . . . ?
C38 C39 C40 O7 -5(3) . . . . ?
C38 C39 C40 O8 175.1(15) . . . . ?
C40 O8 C46 C41 -61(2) . . . . ?
C40 O8 C46 C45 121.9(18) . . . . ?
C41 C42 C43 C44 -5(3) . . . . ?
C41 C42 C43 C47 176.5(15) . . . . ?
C42 C41 C46 O8 -175.4(14) . . . . ?
C42 C41 C46 C45 2(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C42 C43 C47 C48 -170.2(15) . . . . ?
C43 C44 C45 C46 4(3) . . . . ?
C43 C47 C48 C49 -179.4(15) . . . . ?
C44 C43 C47 C48 11(3) . . . . ?
C44 C45 C46 O8 171.8(14) . . . . ?
C44 C45 C46 C41 -6(2) . . . . ?
C46 O8 C40 O7 -1(3) . . . . ?
C46 O8 C40 C39 179.5(14) . . . . ?
C46 C41 C42 C43 3(3) . . . . ?
C47 C43 C44 C45 179.5(16) . . . . ?
C47 C48 C49 O9 4(3) . . . . ?
C47 C48 C49 C50 -174.9(16) . . . . ?
C48 C49 C50 C51 169.5(16) . . . . ?
C49 C50 C51 O10 15(3) . . . . ?
C49 C50 C51 C52 -165.5(17) . . . . ?
C50 C51 C52 C53 170.8(16) . . . . ?
C51 C52 C53 C54 -171.3(16) . . . . ?
C52 C53 C54 C55 -19(3) . . . . ?
C52 C53 C54 C59 160.0(16) . . . . ?
C53 C54 C55 C56 176.7(15) . . . . ?
C53 C54 C59 C57 -174.3(15) . . . . ?
C54 C55 C56 C58 -1(2) . . . . ?
C55 C54 C59 C57 5(2) . . . . ?
C55 C56 C58 O11 -169.8(14) . . . . ?
C55 C56 C58 C57 3(2) . . . . ?
C58 O11 C60 O12 -6(3) . . . . ?
C58 O11 C60 C61 175.8(14) . . . . ?
C58 C57 C59 C54 -3(2) . . . . ?
C59 C54 C55 C56 -3(2) . . . . ?
C59 C57 C58 O11 171.6(14) . . . . ?
C59 C57 C58 C56 -1(2) . . . . ?
C60 O11 C58 C56 -111.0(17) . . . . ?
C60 O11 C58 C57 76(2) . . . . ?
C60 C61 C62 C63 -179.0(15) . . . . ?
C61 C62 C63 C64 -177.3(13) . . . . ?
C62 C63 C64 C65 -178.8(14) . . . . ?
C63 C64 C65 C66 177.6(13) . . . . ?
O14 C74 C75 C76 -173.4(15) . . . . ?
O14 C74 C79 C78 172.8(15) . . . . ?
O15 C82 C83 C84 8(3) . . . . ?
O16 C84 C85 C86 6(3) . . . . ?
O17 C90 C91 C92 176.4(15) . . . . ?
O17 C93 C94 C95 -168.3(14) . . . . ?
O18 C93 C94 C95 11(3) . . . . ?
C67 C68 C69 C70 -177.5(15) . . . . ?
C68 C69 C70 C71 -177.0(15) . . . . ?
C69 C70 C71 C72 -174.0(15) . . . . ?
C70 C71 C72 C73 178.4(16) . . . . ?
C71 C72 C73 O13 -12(3) . . . . ?
C71 C72 C73 O14 165.9(15) . . . . ?
C73 O14 C74 C75 -98(2) . . . . ?
C73 O14 C74 C79 84(2) . . . . ?
C74 O14 C73 O13 -10(3) . . . . ?
C74 O14 C73 C72 171.5(15) . . . . ?
C74 C75 C76 C77 0(3) . . . . ?
C75 C74 C79 C78 -5(3) . . . . ?
C75 C76 C77 C78 -4(2) . . . . ?
C75 C76 C77 C80 173.0(15) . . . . ?
C76 C77 C78 C79 4(2) . . . . ?
C76 C77 C80 C81 -14(3) . . . . ?
C77 C78 C79 C74 1(3) . . . . ?
C77 C80 C81 C82 -176.7(16) . . . . ?
C78 C77 C80 C81 163.6(15) . . . . ?
C79 C74 C75 C76 4(3) . . . . ?
C80 C77 C78 C79 -173.6(15) . . . . ?
C80 C81 C82 O15 -8(3) . . . . ?
C80 C81 C82 C83 169.5(15) . . . . ?
C81 C82 C83 C84 -168.9(17) . . . . ?
C82 C83 C84 O16 -6(3) . . . . ?
C82 C83 C84 C85 174.6(15) . . . . ?
C83 C84 C85 C86 -174.9(17) . . . . ?
C84 C85 C86 C87 -177.8(15) . . . . ?
C85 C86 C87 C88 7(3) . . . . ?
C85 C86 C87 C92 -179.6(17) . . . . ?
C86 C87 C88 C89 169.0(16) . . . . ?
C86 C87 C92 C91 -169.0(15) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C88 C87 C92 C91 5(3) . . . . ?
C88 C89 C90 O17 -175.7(14) . . . . ?
C88 C89 C90 C91 4(2) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 O17 C93 O18 2(3) . . . . ?
C90 O17 C93 C94 -178.6(14) . . . . ?
C90 C91 C92 C87 -1(3) . . . . ?
C92 C87 C88 C89 -4(3) . . . . ?
C93 O17 C90 C89 -83.4(19) . . . . ?
C93 O17 C90 C91 97.2(19) . . . . ?
C93 C94 C95 C96 -176.4(15) . . . . ?
C94 C95 C96 C97 -178.6(14) . . . . ?
C95 C96 C97 C98 178.7(14) . . . . ?
C96 C97 C98 C99 -175.4(15) . . . . ?
O20 C107 C108 C109 172.5(15) . . . . ?
O20 C107 C112 C111 -169.7(14) . . . . ?
O21 C115 C116 C117 0(3) . . . . ?
O22 C117 C118 C119 -11(3) . . . . ?
O23 C123 C124 C125 168.3(17) . . . . ?
O23 C126 C127 C128 -168.4(15) . . . . ?
O24 C126 C127 C128 13(4) . . . . ?
C100 C101 C102 C103 179.2(16) . . . . ?
C101 C102 C103 C104 174.7(16) . . . . ?
C102 C103 C104 C105 178.3(15) . . . . ?
C103 C104 C105 C106 179.5(15) . . . . ?
C104 C105 C106 O19 14(3) . . . . ?
C104 C105 C106 O20 -171.8(14) . . . . ?
C106 O20 C107 C108 119(2) . . . . ?
C106 O20 C107 C112 -65(2) . . . . ?
C107 O20 C106 O19 -2(3) . . . . ?
C107 O20 C106 C105 -176.5(15) . . . . ?
C107 C108 C109 C110 -2(3) . . . . ?
C108 C107 C112 C111 6(3) . . . . ?
C108 C109 C110 C111 3(2) . . . . ?
C108 C109 C110 C113 -175.3(15) . . . . ?
C109 C110 C111 C112 0(2) . . . . ?
C109 C110 C113 C114 17(3) . . . . ?
C110 C111 C112 C107 -4(2) . . . . ?
C110 C113 C114 C115 175.6(15) . . . . ?
C111 C110 C113 C114 -160.8(16) . . . . ?
C112 C107 C108 C109 -3(3) . . . . ?
C113 C110 C111 C112 178.4(15) . . . . ?
C113 C114 C115 O21 5(3) . . . . ?
C113 C114 C115 C116 -167.1(17) . . . . ?
C114 C115 C116 C117 172.4(17) . . . . ?
C115 C116 C117 O22 -4(3) . . . . ?
C115 C116 C117 C118 -176.8(18) . . . . ?
C116 C117 C118 C119 161(2) . . . . ?
C117 C118 C119 C120 -179(2) . . . . ?
C118 C119 C120 C121 -4(4) . . . . ?
C118 C119 C120 C125 176(2) . . . . ?
C119 C120 C121 C122 -177.8(17) . . . . ?
C119 C120 C125 C124 179.0(19) . . . . ?
C120 C121 C122 C123 -3(3) . . . . ?
C121 C120 C125 C124 -1(3) . . . . ?
C121 C122 C123 O23 -168.0(15) . . . . ?
C121 C122 C123 C124 2(3) . . . . ?
C122 C123 C124 C125 -1(3) . . . . ?
C123 O23 C126 O24 5(3) . . . . ?
C123 O23 C126 C127 -173.8(17) . . . . ?
C123 C124 C125 C120 0(3) . . . . ?
C125 C120 C121 C122 2(3) . . . . ?
C126 O23 C123 C122 -128.3(18) . . . . ?
C126 O23 C123 C124 61(3) . . . . ?
C126 C127 C128 C129 -177.7(18) . . . . ?
C127 C128 C129 C130 -178.8(15) . . . . ?
C128 C129 C130 C131 -178.8(15) . . . . ?
C129 C130 C131 C132 -177.3(14) . . . . ?
O26 C140 C141 C142 154(2) . . . . ?
O26 C140 C145 C144 -155.1(18) . . . . ?
O27 C148 C149 C150 -7(3) . . . . ?
O28 C150 C151 C152 8(3) . . . . ?
O29 C156 C157 C158 -169.2(16) . . . . ?
O29 C159 C160 C161 -167.6(16) . . . . ?
O30 C159 C160 C161 11(3) . . . . ?
C133 C134 C135 C136 -176.8(19) . . . . ?
C134 C135 C136 C137 -179.4(17) . . . . ?
C135 C136 C137 C138 -177.4(17) . . . . ?
C136 C137 C138 C139 -173.9(19) . . . . ?
C137 C138 C139 O25 -9(6) . . . . ?
C137 C138 C139 O26 -166.1(15) . . . . ?
C139 O26 C140 C141 67(3) . . . . ?
C139 O26 C140 C145 -139.4(18) . . . . ?
C140 O26 C139 O25 10(2) . . . . ?
C140 O26 C139 C138 178.8(16) . . . . ?
C140 C141 C142 C143 -3(4) . . . . ?
C141 C140 C145 C144 1(3) . . . . ?
C141 C142 C143 C144 2(3) . . . . ?
C141 C142 C143 C146 178(2) . . . . ?
C142 C143 C144 C145 0(3) . . . . ?
C142 C143 C146 C147 177(2) . . . . ?
C143 C144 C145 C140 -1(3) . . . . ?
C143 C146 C147 C148 179(2) . . . . ?
C144 C143 C146 C147 -8(4) . . . . ?
C145 C140 C141 C142 2(3) . . . . ?
C146 C143 C144 C145 -176.0(19) . . . . ?
C146 C147 C148 O27 -6(3) . . . . ?
C146 C147 C148 C149 162(2) . . . . ?
C147 C148 C149 C150 -174.7(17) . . . . ?
C148 C149 C150 O28 0(3) . . . . ?
C148 C149 C150 C151 174.2(17) . . . . ?
C149 C150 C151 C152 -165.9(17) . . . . ?
C150 C151 C152 C153 173.9(17) . . . . ?
C151 C152 C153 C154 18(3) . . . . ?
C151 C152 C153 C158 -159.7(18) . . . . ?
C152 C153 C154 C155 -175.8(17) . . . . ?
C152 C153 C158 C157 176.0(18) . . . . ?
C153 C154 C155 C156 0(3) . . . . ?
C154 C153 C158 C157 -2(3) . . . . ?
C154 C155 C156 O29 169.8(16) . . . . ?
C154 C155 C156 C157 -2(3) . . . . ?
C155 C156 C157 C158 2(3) . . . . ?
C156 O29 C159 O30 7(3) . . . . ?
C156 O29 C159 C160 -174.0(16) . . . . ?
C156 C157 C158 C153 0(3) . . . . ?
C158 C153 C154 C155 2(3) . . . . ?
C159 O29 C156 C155 104(2) . . . . ?
C159 O29 C156 C157 -84(2) . . . . ?
C159 C160 C161 C162 -176.3(16) . . . . ?
C160 C161 C162 C163 179.2(14) . . . . ?
C161 C162 C163 C164 175.2(15) . . . . ?
C162 C163 C164 C165 178.0(15) . . . . ?
O32 C173 C174 C175 -178.3(14) . . . . ?
O32 C173 C178 C177 176.0(14) . . . . ?
O33 C181 C182 C183 -8(3) . . . . ?
O34 C183 C184 C185 -5(3) . . . . ?
O35 C189 C190 C191 172.4(15) . . . . ?
O35 C192 C193 C194 178.2(13) . . . . ?
O36 C192 C193 C194 1(3) . . . . ?
C166 C167 C168 C169 -175.1(15) . . . . ?
C167 C168 C169 C170 178.9(15) . . . . ?
C168 C169 C170 C171 -176.3(14) . . . . ?
C169 C170 C171 C172 -176.7(14) . . . . ?
C170 C171 C172 O31 17(3) . . . . ?
C170 C171 C172 O32 -166.8(14) . . . . ?
C172 O32 C173 C174 -77.8(19) . . . . ?
C172 O32 C173 C178 103.7(18) . . . . ?
C173 O32 C172 O31 1(2) . . . . ?
C173 O32 C172 C171 -175.7(13) . . . . ?
C173 C174 C175 C176 5(2) . . . . ?
C174 C173 C178 C177 -2(3) . . . . ?
C174 C175 C176 C177 -7(3) . . . . ?
C174 C175 C176 C179 168.1(16) . . . . ?
C175 C176 C177 C178 5(3) . . . . ?
C175 C176 C179 C180 0(3) . . . . ?
C176 C177 C178 C173 0(3) . . . . ?
C176 C179 C180 C181 -176.3(16) . . . . ?
C177 C176 C179 C180 176.1(18) . . . . ?
C178 C173 C174 C175 0(3) . . . . ?
C179 C176 C177 C178 -170.9(15) . . . . ?
C179 C180 C181 O33 11(3) . . . . ?
C179 C180 C181 C182 -173.1(18) . . . . ?
C180 C181 C182 C183 175.7(16) . . . . ?
C181 C182 C183 O34 9(3) . . . . ?
C181 C182 C183 C184 -171.8(18) . . . . ?
C182 C183 C184 C185 175.7(15) . . . . ?
C183 C184 C185 C186 -177.5(14) . . . . ?
C184 C185 C186 C187 -17(3) . . . . ?
C184 C185 C186 C191 165.2(15) . . . . ?
C185 C186 C187 C188 177.2(15) . . . . ?
C185 C186 C191 C190 -177.1(14) . . . . ?
C186 C187 C188 C189 3(3) . . . . ?
C187 C186 C191 C190 5(2) . . . . ?
C187 C188 C189 O35 -173.2(14) . . . . ?
C187 C188 C189 C190 0(2) . . . . ?
C188 C189 C190 C191 1(3) . . . . ?
C189 O35 C192 O36 0(3) . . . . ?
C189 O35 C192 C193 -177.7(14) . . . . ?
C189 C190 C191 C186 -3(3) . . . . ?
C191 C186 C187 C188 -5(2) . . . . ?
C192 O35 C189 C188 -122.9(16) . . . . ?
C192 O35 C189 C190 65(2) . . . . ?
C192 C193 C194 C195 -177.3(15) . . . . ?
C193 C194 C195 C196 -173.3(14) . . . . ?
C194 C195 C196 C197 -176.0(15) . . . . ?
C195 C196 C197 C198 -175.2(15) . . . . ?
O38 C206 C207 C208 167.2(14) . . . . ?
O38 C206 C211 C210 -169.1(13) . . . . ?
O39 C214 C215 C216 6(3) . . . . ?
O40 C216 C217 C218 -4(3) . . . . ?
O41 C222 C223 C224 -169.8(16) . . . . ?
O41 C225 C226 C227 167.5(15) . . . . ?
O42 C225 C226 C227 -14(3) . . . . ?
C199 C200 C201 C202 178.6(16) . . . . ?
C200 C201 C202 C203 176.4(15) . . . . ?
C201 C202 C203 C204 177.6(14) . . . . ?
C202 C203 C204 C205 178.6(16) . . . . ?
C203 C204 C205 O37 6(3) . . . . ?
C203 C204 C205 O38 -177.3(14) . . . . ?
C205 O38 C206 C207 117.5(17) . . . . ?
C205 O38 C206 C211 -74(2) . . . . ?
C206 O38 C205 O37 2(3) . . . . ?
C206 O38 C205 C204 -175.3(14) . . . . ?
C206 C207 C208 C209 2(3) . . . . ?
C207 C206 C211 C210 -2(3) . . . . ?
C207 C208 C209 C210 -1(2) . . . . ?
C207 C208 C209 C212 -178.1(16) . . . . ?
C208 C209 C210 C211 -1(2) . . . . ?
C208 C209 C212 C213 15(3) . . . . ?
C209 C210 C211 C206 3(2) . . . . ?
C209 C212 C213 C214 177.6(17) . . . . ?
C210 C209 C212 C213 -161.7(17) . . . . ?
C211 C206 C207 C208 0(3) . . . . ?
C212 C209 C210 C211 175.5(16) . . . . ?
C212 C213 C214 O39 3(3) . . . . ?
C212 C213 C214 C215 -168.0(17) . . . . ?
C213 C214 C215 C216 177.6(17) . . . . ?
C214 C215 C216 O40 -11(3) . . . . ?
C214 C215 C216 C217 -178.6(18) . . . . ?
C215 C216 C217 C218 163(2) . . . . ?
C216 C217 C218 C219 172.1(19) . . . . ?
C217 C218 C219 C220 -1(3) . . . . ?
C217 C218 C219 C224 -175(2) . . . . ?
C218 C219 C220 C221 -177.4(17) . . . . ?
C218 C219 C224 C223 174.8(17) . . . . ?
C219 C220 C221 C222 4(3) . . . . ?
C220 C219 C224 C223 0(3) . . . . ?
C220 C221 C222 O41 166.2(16) . . . . ?
C220 C221 C222 C223 -3(3) . . . . ?
C221 C222 C223 C224 0(3) . . . . ?
C222 O41 C225 O42 5(3) . . . . ?
C222 O41 C225 C226 -177.3(17) . . . . ?
C222 C223 C224 C219 1(3) . . . . ?
C224 C219 C220 C221 -3(3) . . . . ?
C225 O41 C222 C221 84(2) . . . . ?
C225 O41 C222 C223 -107(2) . . . . ?
C225 C226 C227 C228 177.3(16) . . . . ?
C226 C227 C228 C229 178.5(15) . . . . ?
C227 C228 C229 C230 179.3(15) . . . . ?
C228 C229 C230 C231 176.9(16) . . . . ?
O44 C239 C240 C241 -169.0(16) . . . . ?
O44 C239 C244 C243 165.4(17) . . . . ?
O45 C247 C248 C249 -6(3) . . . . ?
O46 C249 C250 C251 3(3) . . . . ?
O47 C255 C256 C257 -169.1(16) . . . . ?
O47 C258 C259 C260 -178.9(14) . . . . ?
O48 C258 C259 C260 4(3) . . . . ?
C232 C233 C234 C235 170.1(18) . . . . ?
C233 C234 C235 C236 179.2(15) . . . . ?
C234 C235 C236 C237 178.4(15) . . . . ?
C235 C236 C237 C238 -179.4(15) . . . . ?
C236 C237 C238 O43 -10(3) . . . . ?
C236 C237 C238 O44 173.5(15) . . . . ?
C238 O44 C239 C240 -114.9(18) . . . . ?
C238 O44 C239 C244 73(2) . . . . ?
C239 O44 C238 O43 8(3) . . . . ?
C239 O44 C238 C237 -176.0(15) . . . . ?
C239 C240 C241 C242 1(3) . . . . ?
C240 C239 C244 C243 -6(3) . . . . ?
C240 C241 C242 C243 -4(3) . . . . ?
C240 C241 C242 C245 171.2(18) . . . . ?
C241 C242 C243 C244 1(3) . . . . ?
C241 C242 C245 C246 -175(2) . . . . ?
C242 C243 C244 C239 4(3) . . . . ?
C242 C245 C246 C247 176(2) . . . . ?
C243 C242 C245 C246 0(4) . . . . ?
C244 C239 C240 C241 4(3) . . . . ?
C245 C242 C243 C244 -173.6(18) . . . . ?
C245 C246 C247 O45 -9(4) . . . . ?
C245 C246 C247 C248 164(2) . . . . ?
C246 C247 C248 C249 -178.5(19) . . . . ?
C247 C248 C249 O46 5(3) . . . . ?
C247 C248 C249 C250 175.4(18) . . . . ?
C248 C249 C250 C251 -168.0(19) . . . . ?
C249 C250 C251 C252 178.0(19) . . . . ?
C250 C251 C252 C253 13(3) . . . . ?
C250 C251 C252 C257 -166.3(19) . . . . ?
C251 C252 C253 C254 -179.0(18) . . . . ?
C251 C252 C257 C256 178.7(18) . . . . ?
C252 C253 C254 C255 3(3) . . . . ?
C253 C252 C257 C256 -1(3) . . . . ?
C253 C254 C255 O47 168.6(16) . . . . ?
C253 C254 C255 C256 -6(3) . . . . ?
C254 C255 C256 C257 6(3) . . . . ?
C255 O47 C258 O48 -5(3) . . . . ?
C255 O47 C258 C259 178.1(15) . . . . ?
C255 C256 C257 C252 -2(3) . . . . ?
C257 C252 C253 C254 1(3) . . . . ?
C258 O47 C255 C254 129.3(18) . . . . ?
C258 O47 C255 C256 -56(2) . . . . ?
C258 C259 C260 C261 176.7(15) . . . . ?
C259 C260 C261 C262 178.2(14) . . . . ?
C260 C261 C262 C263 176.2(14) . . . . ?
C261 C262 C263 C264 -177.8(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 -1.0002 0.0096 0.0317 -0.0099
-0.0000 0.0000 1.0002 -0.0096 -0.0317 0.0099
1.0001 -0.0000 0.0001 -0.0349 -0.0098 -0.0070
-1.0001 0.0000 -0.0001 0.0349 0.0098 0.0070
-0.0013 -0.9996 0.0005 -0.0771 0.1000 0.2459
0.0013 0.9996 -0.0005 0.0771 -0.1000 -0.2459
-1.0002 0.0001 1.0001 0.0253 -0.0219 0.0168
1.0002 -0.0001 -1.0001 -0.0253 0.0219 -0.0168
