# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx5125_sq
_database_code_depnum_ccdc_archive 'CCDC 2067432'
loop_
_audit_author_name
_audit_author_address
'Tongling Liang'
;ICCAS
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H76 O12, C6 H10 O, C4 H10 O'
_chemical_formula_sum            'C84 H96 O14'
_chemical_formula_weight         1329.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.71520(10)
_cell_length_b                   15.94590(10)
_cell_length_c                   18.62990(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.7110(10)
_cell_angle_gamma                90
_cell_volume                     3958.28(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42503
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      74.9940
_cell_measurement_theta_min      2.4160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57056
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.374
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -5.00   0.50    0.20    --  -47.20 103.00  92.00  154
  2  ω      5.00  70.00   0.50    0.20    --   47.20-103.00  -9.00  130
  3  ω   -153.00-126.00   0.50    0.80    --  -99.00-103.00  -9.00   54
  4  ω    -90.00 -65.00   0.50    0.80    --  -99.00 103.00  92.00   50
  5  ω    105.00 132.00   0.50    0.80    --  103.25 103.00  92.00   54
  6  ω     67.00 102.00   0.50    0.80    --  103.25-103.00  -9.00   70
  7  ω   -103.00 -72.00   0.50    0.20    --  -47.20 -77.00 -60.00   62
  8  ω    -40.00  26.00   0.50    0.20    --  -47.20  38.00 -30.00  132
  9  ω   -120.00 -82.00   0.50    0.20    --  -47.20-125.00 120.00   76
 10  ω   -107.00 -74.00   0.50    0.20    --  -47.20-125.00 150.00   66
 11  ω     13.00  46.00   0.50    0.20    --   47.20 -38.00 -30.00   66
 12  ω    -19.00  29.00   0.50    0.20    --   47.20 -19.00  60.00   96
 13  ω    -24.00  47.00   0.50    0.20    --   47.20 -38.00  30.00  142
 14  ω    -51.00 -26.00   0.50    0.80    --  -99.00 125.00-120.00   50
 15  ω   -118.00 -89.00   0.50    0.80    --  -99.00 -49.00 -97.80   58
 16  ω   -108.00 -68.00   0.50    0.80    --  -99.00 112.00 -47.28   80
 17  ω   -112.00 -74.00   0.50    0.80    --  -99.00 125.00-120.00   76
 18  ω    -65.00 -39.00   0.50    0.80    --  -99.00  61.00-120.00   52
 19  ω   -167.00-122.00   0.50    0.80    --  -99.00 -49.00 -97.80   90
 20  ω   -112.00 -42.00   0.50    0.80    --  -99.00 125.00  60.00  140
 21  ω   -167.00 -86.00   0.50    0.80    --  -99.00 -54.00-108.91  162
 22  ω   -111.00 -58.00   0.50    0.80    --  -99.00 125.00  90.00  106
 23  ω   -167.00 -91.00   0.50    0.80    --  -99.00 -94.00 -30.00  152
 24  ω   -126.00 -76.00   0.50    0.80    --  -99.00 144.00  -1.02  100
 25  ω   -112.00 -80.00   0.50    0.80    --  -99.00 -77.00  60.00   64
 26  ω    -59.00 -32.00   0.50    0.80    --  -99.00 112.00 -47.28   54
 27  ω   -104.00 -38.00   0.50    0.80    --  -99.00 125.00 120.00  132
 28  ω    -58.00 -26.00   0.50    0.80    --  -99.00  61.00  90.00   64
 29  ω   -156.00 -80.00   0.50    0.80    --  -99.00 -67.00  31.14  152
 30  ω    -68.00 -27.00   0.50    0.80    --  -99.00  61.00 -90.00   82
 31  ω     37.00  85.00   0.50    0.80    --  103.25-125.00  60.00   96
 32  ω     98.00 165.00   0.50    0.80    --  103.25  15.00 150.00  134
 33  ω     31.00 102.00   0.50    0.80    --  103.25-125.00-180.00  142
 34  ω     55.00 111.00   0.50    0.80    --  103.25-125.00   0.00  112
 35  ω    127.00 168.00   0.50    0.80    --  103.25  45.00  30.00   82
 36  ω    143.00 169.00   0.50    0.80    --  103.25  45.00-180.00   52
 37  ω     47.00  74.00   0.50    0.80    --  103.25 -61.00  30.00   54
 38  ω     57.00  83.00   0.50    0.80    --  103.25 -94.00 -90.00   52
 39  ω     31.00  70.00   0.50    0.80    --  103.25 -61.00 -30.00   78
 40  ω     90.00 164.00   0.50    0.80    --  103.25  15.00   0.00  148
 41  ω    132.00 157.00   0.50    0.80    --  103.25  45.00-150.00   50
 42  ω     31.00  74.00   0.50    0.80    --  103.25 -61.00 -90.00   86
 43  ω     41.00  75.00   0.50    0.80    --  103.25 -61.00   0.00   68
 44  ω     92.00 169.00   0.50    0.80    --  103.25  45.00  60.00  154
 45  ω     92.00 124.00   0.50    0.80    --  103.25  45.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0630981000
_diffrn_orient_matrix_UB_12      0.0696083000
_diffrn_orient_matrix_UB_13      -0.0464203000
_diffrn_orient_matrix_UB_21      0.0890205000
_diffrn_orient_matrix_UB_22      0.0611108000
_diffrn_orient_matrix_UB_23      0.0223663000
_diffrn_orient_matrix_UB_31      0.0381004000
_diffrn_orient_matrix_UB_32      -0.0274616000
_diffrn_orient_matrix_UB_33      -0.0678017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                15007
_reflns_number_total             15673
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 6737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         15673
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C51A-C50A = C51-C50 = C52-C51 = C52-C51A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C51A \\sim C50A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H49C)=Sof(H49D)=Sof(H52C)=Sof(H52D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H52A)=Sof(H52B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C28(H28A,H28B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C49(H49A,H49B), C49(H49C,H49D),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C65(H65A,
 H65B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C51A(H51C,H51D), C50A(H50C,
 H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C22(H22), C25(H25), C31(H31), C34(H34), C38(H38), C54(H54),
 C58(H58), C61(H61), C67(H67), C70(H70)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39891(15) 0.67671(14) 0.15481(12) 0.0529(5) Uani 1 1 d . . . . .
H1 H 0.378981 0.654437 0.114308 0.079 Uiso 1 1 calc R U . . .
O2 O 0.49997(16) 0.73293(12) 0.34116(10) 0.0484(4) Uani 1 1 d . . . . .
H2 H 0.505573 0.738127 0.385741 0.073 Uiso 1 1 calc R U . . .
O3 O 0.48944(14) 0.80233(13) 0.47377(10) 0.0461(4) Uani 1 1 d . . . . .
O4 O 0.09197(15) 0.70951(15) 0.43609(13) 0.0554(5) Uani 1 1 d . . . . .
O5 O 0.38701(14) 0.56593(11) 0.60492(10) 0.0445(4) Uani 1 1 d . . . . .
O6 O 0.02502(15) 0.42860(14) 0.45734(13) 0.0585(5) Uani 1 1 d . . . . .
O7 O 0.12972(18) 0.35182(13) 0.36227(10) 0.0516(5) Uani 1 1 d . . . . .
H7 H 0.092547 0.383627 0.377899 0.077 Uiso 1 1 calc R U . . .
O8 O 0.31222(16) 0.25365(16) 0.30624(10) 0.0564(5) Uani 1 1 d . . . . .
H8 H 0.354960 0.246586 0.282619 0.085 Uiso 1 1 calc R U . . .
O9 O 0.23126(17) 0.36746(14) -0.02516(11) 0.0555(5) Uani 1 1 d . . . . .
O10 O 0.40804(17) 0.16950(19) 0.21327(13) 0.0682(7) Uani 1 1 d . . . . .
O11 O 0.60882(16) 0.34922(12) 0.10743(13) 0.0552(5) Uani 1 1 d . . . . .
O12 O 0.40611(17) 0.64176(13) 0.00910(12) 0.0562(5) Uani 1 1 d . . . . .
C1 C 0.4965(2) 0.70057(15) 0.16346(14) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.56408(19) 0.65312(14) 0.13449(13) 0.0383(5) Uani 1 1 d . . . . .
C3 C 0.66290(19) 0.68006(16) 0.14788(14) 0.0410(5) Uani 1 1 d . . . . .
H3 H 0.708456 0.648830 0.129066 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6964(2) 0.75205(16) 0.18839(14) 0.0436(5) Uani 1 1 d . . . . .
C5 C 0.8052(2) 0.7782(2) 0.19904(18) 0.0564(7) Uani 1 1 d . . . . .
H5A H 0.846315 0.742278 0.236245 0.068 Uiso 1 1 calc R U . . .
H5B H 0.825270 0.768823 0.153126 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8269(3) 0.8677(3) 0.2218(3) 0.0769(11) Uani 1 1 d . . . . .
H6A H 0.898843 0.876737 0.236647 0.092 Uiso 1 1 calc R U . . .
H6B H 0.799254 0.904739 0.180727 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7813(4) 0.8853(3) 0.2835(2) 0.0879(14) Uani 1 1 d . . . . .
H7A H 0.799384 0.941681 0.301359 0.105 Uiso 1 1 calc R U . . .
H7B H 0.808257 0.846660 0.323498 0.105 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 0.8773(2) 0.26176(18) 0.0638(9) Uani 1 1 d . . . . .
H8A H 0.637773 0.876497 0.306334 0.077 Uiso 1 1 calc R U . . .
H8B H 0.634247 0.925787 0.232870 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6290(2) 0.79834(16) 0.21759(13) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.5284(2) 0.77278(15) 0.20467(13) 0.0420(5) Uani 1 1 d . . . . .
C11 C 0.4530(2) 0.81875(16) 0.23576(14) 0.0444(6) Uani 1 1 d . . . . .
C12 C 0.3929(3) 0.88087(18) 0.19536(15) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.4067(4) 0.9049(2) 0.11913(18) 0.0745(12) Uani 1 1 d . . . . .
H13A H 0.379600 0.860526 0.084520 0.089 Uiso 1 1 calc R U . . .
H13B H 0.477850 0.909347 0.121364 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3558(6) 0.9875(3) 0.0902(3) 0.122(3) Uani 1 1 d . . . . .
H14A H 0.396016 1.033796 0.114820 0.146 Uiso 1 1 calc R U . . .
H14B H 0.352142 0.991929 0.037744 0.146 Uiso 1 1 calc R U . . .
C15 C 0.2544(5) 0.9938(4) 0.1025(3) 0.116(2) Uani 1 1 d . . . . .
H15A H 0.213482 0.948820 0.076037 0.139 Uiso 1 1 calc R U . . .
H15B H 0.224748 1.046520 0.082371 0.139 Uiso 1 1 calc R U . . .
C16 C 0.2527(4) 0.9890(3) 0.1832(2) 0.0820(13) Uani 1 1 d . . . . .
H16A H 0.184140 0.980348 0.187170 0.098 Uiso 1 1 calc R U . . .
H16B H 0.275699 1.041953 0.206807 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3179(3) 0.91894(19) 0.22351(16) 0.0572(8) Uani 1 1 d . . . . .
C18 C 0.3017(2) 0.89066(16) 0.29031(15) 0.0475(6) Uani 1 1 d . . . . .
H18 H 0.250591 0.915067 0.308230 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3588(2) 0.82732(15) 0.33145(13) 0.0403(5) Uani 1 1 d . . . . .
C20 C 0.32664(19) 0.79108(14) 0.39618(13) 0.0379(5) Uani 1 1 d . . . . .
C21 C 0.39059(19) 0.77772(15) 0.46545(13) 0.0379(5) Uani 1 1 d . . . . .
C22 C 0.35476(19) 0.74137(15) 0.52209(13) 0.0369(5) Uani 1 1 d . . . . .
H22 H 0.398520 0.732856 0.567928 0.044 Uiso 1 1 calc R U . . .
C23 C 0.25550(19) 0.71768(14) 0.51157(14) 0.0378(5) Uani 1 1 d . . . . .
C24 C 0.19046(19) 0.73268(16) 0.44249(15) 0.0422(5) Uani 1 1 d . . . . .
C25 C 0.2260(2) 0.76879(16) 0.38634(14) 0.0432(5) Uani 1 1 d . . . . .
H25 H 0.181854 0.778470 0.340884 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5551(2) 0.7899(2) 0.54535(15) 0.0536(7) Uani 1 1 d . . . . .
H26A H 0.620524 0.811489 0.545470 0.080 Uiso 1 1 calc R U . . .
H26B H 0.559952 0.731121 0.556628 0.080 Uiso 1 1 calc R U . . .
H26C H 0.528856 0.818921 0.581839 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0253(3) 0.7191(4) 0.3657(3) 0.0890(14) Uani 1 1 d . . . . .
H27A H 0.040294 0.677805 0.332370 0.133 Uiso 1 1 calc R U . . .
H27B H 0.032997 0.774178 0.346884 0.133 Uiso 1 1 calc R U . . .
H27C H -0.042543 0.711911 0.370056 0.133 Uiso 1 1 calc R U . . .
C28 C 0.2204(2) 0.67120(15) 0.57164(14) 0.0400(5) Uani 1 1 d . . . . .
H28A H 0.155109 0.692145 0.574731 0.048 Uiso 1 1 calc R U . . .
H28B H 0.267062 0.680901 0.618865 0.048 Uiso 1 1 calc R U . . .
C29 C 0.21351(19) 0.57795(15) 0.55521(14) 0.0382(5) Uani 1 1 d . . . . .
C30 C 0.29966(19) 0.52695(15) 0.57039(13) 0.0369(5) Uani 1 1 d . . . . .
C31 C 0.29317(19) 0.44258(15) 0.55037(12) 0.0375(5) Uani 1 1 d . . . . .
H31 H 0.350562 0.409416 0.561410 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2022(2) 0.40730(15) 0.51416(13) 0.0393(5) Uani 1 1 d . . . . .
C33 C 0.1170(2) 0.45772(17) 0.49937(15) 0.0434(5) Uani 1 1 d . . . . .
C34 C 0.1223(2) 0.54150(16) 0.52007(16) 0.0435(5) Uani 1 1 d . . . . .
H34 H 0.064133 0.573767 0.510385 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4782(2) 0.5195(2) 0.6122(2) 0.0579(7) Uani 1 1 d . . . . .
H35A H 0.485827 0.503815 0.564058 0.087 Uiso 1 1 calc R U . . .
H35B H 0.475747 0.469961 0.640971 0.087 Uiso 1 1 calc R U . . .
H35C H 0.534012 0.553599 0.636321 0.087 Uiso 1 1 calc R U . . .
C36 C -0.0274(3) 0.3730(3) 0.4941(3) 0.0840(12) Uani 1 1 d . . . . .
H36A H -0.087953 0.354671 0.460452 0.126 Uiso 1 1 calc R U . . .
H36B H -0.043872 0.401269 0.535198 0.126 Uiso 1 1 calc R U . . .
H36C H 0.014100 0.325255 0.511719 0.126 Uiso 1 1 calc R U . . .
C37 C 0.20233(19) 0.31781(15) 0.49044(14) 0.0384(5) Uani 1 1 d . . . . .
C38 C 0.2419(2) 0.25575(16) 0.54151(14) 0.0420(5) Uani 1 1 d . . . . .
H38 H 0.262154 0.269947 0.591242 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2521(2) 0.17228(16) 0.52033(14) 0.0422(5) Uani 1 1 d . . . . .
C40 C 0.2931(3) 0.10777(18) 0.57919(17) 0.0540(7) Uani 1 1 d . . . . .
H40A H 0.265978 0.118279 0.621930 0.065 Uiso 1 1 calc R U . . .
H40B H 0.365491 0.113461 0.594514 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2671(4) 0.0191(2) 0.5521(2) 0.0767(11) Uani 1 1 d . . . . .
H41A H 0.302812 -0.020648 0.588385 0.092 Uiso 1 1 calc R U . . .
H41B H 0.195717 0.009613 0.545600 0.092 Uiso 1 1 calc R U . . .
C42 C 0.2960(4) 0.0063(2) 0.4797(2) 0.0751(11) Uani 1 1 d . . . . .
H42A H 0.367382 0.016568 0.486727 0.090 Uiso 1 1 calc R U . . .
H42B H 0.283224 -0.051551 0.464244 0.090 Uiso 1 1 calc R U . . .
C43 C 0.2391(3) 0.06320(18) 0.41975(17) 0.0562(7) Uani 1 1 d . . . . .
H43A H 0.173424 0.039131 0.399456 0.067 Uiso 1 1 calc R U . . .
H43B H 0.274314 0.065520 0.380352 0.067 Uiso 1 1 calc R U . . .
C44 C 0.2258(2) 0.15165(16) 0.44528(15) 0.0426(5) Uani 1 1 d . . . . .
C45 C 0.1851(2) 0.21374(15) 0.39330(13) 0.0387(5) Uani 1 1 d . . . . .
C46 C 0.1708(2) 0.29480(15) 0.41601(14) 0.0402(5) Uani 1 1 d . . . . .
C47 C 0.1571(2) 0.19587(15) 0.31201(13) 0.0399(5) Uani 1 1 d . . . . .
C48 C 0.0636(2) 0.16268(16) 0.27850(14) 0.0419(5) Uani 1 1 d . . . . .
C49 C -0.0117(2) 0.1453(2) 0.32437(18) 0.0534(7) Uani 1 1 d . . . . .
H49A H 0.023788 0.123374 0.371937 0.064 Uiso 0.778(12) 1 calc R U P A 1
H49B H -0.042448 0.197957 0.333180 0.064 Uiso 0.778(12) 1 calc R U P A 1
H49C H -0.011756 0.191572 0.358208 0.064 Uiso 0.222(12) 1 calc R U P A 2
H49D H 0.007540 0.094915 0.353375 0.064 Uiso 0.222(12) 1 calc R U P A 2
C50 C -0.0916(4) 0.0860(4) 0.2907(3) 0.0657(17) Uani 0.778(12) 1 d D U P A 1
H50A H -0.143892 0.086955 0.317825 0.079 Uiso 0.778(12) 1 calc R U P A 1
H50B H -0.064394 0.029623 0.293395 0.079 Uiso 0.778(12) 1 calc R U P A 1
C51 C -0.1357(4) 0.1089(5) 0.2112(3) 0.0657(16) Uani 0.778(12) 1 d D U P A 1
H51A H -0.165065 0.164387 0.209253 0.079 Uiso 0.778(12) 1 calc R U P A 1
H51B H -0.189134 0.069731 0.190520 0.079 Uiso 0.778(12) 1 calc R U P A 1
C52 C -0.0591(3) 0.1080(3) 0.16353(19) 0.0628(8) Uani 1 1 d D . . . .
H52A H -0.046539 0.050497 0.151405 0.075 Uiso 0.778(12) 1 calc R U P A 1
H52B H -0.086790 0.137474 0.117668 0.075 Uiso 0.778(12) 1 calc R U P A 1
H52C H -0.098803 0.149793 0.131573 0.075 Uiso 0.222(12) 1 calc R U P A 2
H52D H -0.044093 0.063953 0.131908 0.075 Uiso 0.222(12) 1 calc R U P A 2
C53 C 0.0388(2) 0.14850(16) 0.20169(15) 0.0440(5) Uani 1 1 d . . . . .
C54 C 0.1063(2) 0.17130(16) 0.16102(14) 0.0405(5) Uani 1 1 d . . . . .
H54 H 0.088905 0.162569 0.110225 0.049 Uiso 1 1 calc R U . . .
C55 C 0.19982(19) 0.20690(15) 0.19241(13) 0.0380(5) Uani 1 1 d . . . . .
C56 C 0.22470(19) 0.21805(16) 0.26970(14) 0.0408(5) Uani 1 1 d . . . . .
C57 C 0.26307(19) 0.23625(16) 0.14303(13) 0.0388(5) Uani 1 1 d . . . . .
C58 C 0.2182(2) 0.28643(16) 0.08254(13) 0.0402(5) Uani 1 1 d . . . . .
H58 H 0.150644 0.300263 0.074956 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2725(2) 0.31595(16) 0.03367(13) 0.0416(5) Uani 1 1 d . . . . .
C60 C 0.3731(2) 0.29439(16) 0.04261(13) 0.0407(5) Uani 1 1 d . . . . .
C61 C 0.4172(2) 0.24380(18) 0.10127(15) 0.0450(5) Uani 1 1 d . . . . .
H61 H 0.483722 0.227634 0.106932 0.054 Uiso 1 1 calc R U . . .
C62 C 0.3651(2) 0.21647(19) 0.15191(15) 0.0465(6) Uani 1 1 d . . . . .
C63 C 0.1347(4) 0.3979(4) -0.0296(3) 0.109(2) Uani 1 1 d . . . . .
H63A H 0.113499 0.431089 -0.073567 0.163 Uiso 1 1 calc R U . . .
H63B H 0.134654 0.431938 0.012898 0.163 Uiso 1 1 calc R U . . .
H63C H 0.089323 0.351705 -0.031256 0.163 Uiso 1 1 calc R U . . .
C64 C 0.5152(4) 0.1590(6) 0.2287(3) 0.141(3) Uani 1 1 d . . . . .
H64A H 0.532122 0.123760 0.191739 0.212 Uiso 1 1 calc R U . . .
H64B H 0.538411 0.133591 0.276442 0.212 Uiso 1 1 calc R U . . .
H64C H 0.546571 0.212813 0.228380 0.212 Uiso 1 1 calc R U . . .
C65 C 0.4365(2) 0.33219(16) -0.00592(14) 0.0432(5) Uani 1 1 d . . . . .
H65A H 0.492397 0.295405 -0.007140 0.052 Uiso 1 1 calc R U . . .
H65B H 0.396381 0.338837 -0.055994 0.052 Uiso 1 1 calc R U . . .
C66 C 0.4752(2) 0.41699(16) 0.02563(13) 0.0399(5) Uani 1 1 d . . . . .
C67 C 0.4246(2) 0.48987(17) -0.00055(14) 0.0436(5) Uani 1 1 d . . . . .
H67 H 0.370146 0.487277 -0.041178 0.052 Uiso 1 1 calc R U . . .
C68 C 0.4535(2) 0.56730(16) 0.03266(14) 0.0411(5) Uani 1 1 d . . . . .
C69 C 0.53382(19) 0.57272(15) 0.09434(14) 0.0391(5) Uani 1 1 d . . . . .
C70 C 0.58736(19) 0.49996(16) 0.11884(15) 0.0411(5) Uani 1 1 d . . . . .
H70 H 0.643168 0.502805 0.158460 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5589(2) 0.42279(16) 0.08507(15) 0.0433(5) Uani 1 1 d . . . . .
C72 C 0.3271(3) 0.6406(2) -0.0550(2) 0.0653(8) Uani 1 1 d . . . . .
H72A H 0.351827 0.620584 -0.095975 0.098 Uiso 1 1 calc R U . . .
H72B H 0.300929 0.696231 -0.065316 0.098 Uiso 1 1 calc R U . . .
H72C H 0.274883 0.604041 -0.047337 0.098 Uiso 1 1 calc R U . . .
C73 C 0.6774(3) 0.3493(2) 0.1778(2) 0.0686(9) Uani 1 1 d . . . . .
H73A H 0.731611 0.387134 0.177097 0.103 Uiso 1 1 calc R U . . .
H73B H 0.703583 0.293714 0.189097 0.103 Uiso 1 1 calc R U . . .
H73C H 0.643470 0.366946 0.214711 0.103 Uiso 1 1 calc R U . . .
C91 C 0.4379(2) 0.79424(15) 0.30432(13) 0.0405(5) Uani 1 1 d . . . . .
O13 O 0.4919(4) 0.3763(3) 0.2897(3) 0.1169(13) Uani 1 1 d . . . . .
C74 C 0.4388(4) 0.4389(3) 0.2814(3) 0.0811(11) Uani 1 1 d . . . . .
C75 C 0.3629(4) 0.4559(3) 0.2122(3) 0.0856(12) Uani 1 1 d . . . . .
H75A H 0.358161 0.407827 0.179653 0.103 Uiso 1 1 calc R U . . .
H75B H 0.384094 0.503719 0.187547 0.103 Uiso 1 1 calc R U . . .
C76 C 0.2623(5) 0.4734(4) 0.2264(4) 0.1083(18) Uani 1 1 d . . . . .
H76A H 0.236188 0.422496 0.243467 0.130 Uiso 1 1 calc R U . . .
H76B H 0.216445 0.490265 0.180621 0.130 Uiso 1 1 calc R U . . .
C77 C 0.2673(6) 0.5417(5) 0.2835(5) 0.129(2) Uani 1 1 d . . . . .
H77A H 0.285511 0.594184 0.263887 0.154 Uiso 1 1 calc R U . . .
H77B H 0.201445 0.548722 0.293477 0.154 Uiso 1 1 calc R U . . .
C78 C 0.3421(7) 0.5220(5) 0.3545(4) 0.130(3) Uani 1 1 d . . . . .
H78A H 0.319002 0.473902 0.377733 0.156 Uiso 1 1 calc R U . . .
H78B H 0.347068 0.569287 0.387861 0.156 Uiso 1 1 calc R U . . .
C79 C 0.4441(6) 0.5033(4) 0.3412(4) 0.121(2) Uani 1 1 d . . . . .
H79A H 0.472889 0.554653 0.327328 0.145 Uiso 1 1 calc R U . . .
H79B H 0.487883 0.483042 0.386678 0.145 Uiso 1 1 calc R U . . .
O14 O -0.0933(2) 0.4430(2) 0.1895(2) 0.0929(9) Uani 1 1 d . . . . .
C80 C -0.1305(6) 0.5303(5) 0.2834(4) 0.129(2) Uani 1 1 d . . . . .
H80A H -0.125778 0.579926 0.255221 0.193 Uiso 1 1 calc R U . . .
H80B H -0.109645 0.542980 0.335158 0.193 Uiso 1 1 calc R U . . .
H80C H -0.198696 0.510886 0.271976 0.193 Uiso 1 1 calc R U . . .
C81 C -0.0637(4) 0.4631(4) 0.2643(3) 0.1067(17) Uani 1 1 d . . . . .
H81A H 0.005260 0.482652 0.275950 0.128 Uiso 1 1 calc R U . . .
H81B H -0.067080 0.413461 0.293694 0.128 Uiso 1 1 calc R U . . .
C82 C -0.0388(5) 0.3749(4) 0.1709(4) 0.1143(19) Uani 1 1 d . . . . .
H82A H -0.043183 0.327289 0.202321 0.137 Uiso 1 1 calc R U . . .
H82B H 0.031354 0.390083 0.177910 0.137 Uiso 1 1 calc R U . . .
C83 C -0.0816(6) 0.3529(5) 0.0927(5) 0.129(2) Uani 1 1 d . . . . .
H83A H -0.070027 0.398005 0.061591 0.193 Uiso 1 1 calc R U . . .
H83B H -0.152464 0.343643 0.085148 0.193 Uiso 1 1 calc R U . . .
H83C H -0.050114 0.302827 0.080605 0.193 Uiso 1 1 calc R U . . .
C51A C -0.1222(15) 0.0716(11) 0.2091(9) 0.060(5) Uani 0.222(12) 1 d D U P A 2
H51C H -0.093363 0.019235 0.230676 0.072 Uiso 0.222(12) 1 calc R U P A 2
H51D H -0.188806 0.060177 0.178828 0.072 Uiso 0.222(12) 1 calc R U P A 2
C50A C -0.1289(12) 0.1330(10) 0.2695(8) 0.050(4) Uani 0.222(12) 1 d D U P A 2
H50C H -0.173989 0.111772 0.298228 0.061 Uiso 0.222(12) 1 calc R U P A 2
H50D H -0.154515 0.186424 0.248146 0.061 Uiso 0.222(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 0.8200 . ?
O1 C1 1.364(3) . ?
O2 H2 0.8200 . ?
O2 C91 1.369(3) . ?
O3 C21 1.384(3) . ?
O3 C26 1.435(3) . ?
O4 C24 1.378(3) . ?
O4 C27 1.419(5) . ?
O5 C30 1.367(3) . ?
O5 C35 1.431(4) . ?
O6 C33 1.398(3) . ?
O6 C36 1.417(5) . ?
O7 H7 0.8200 . ?
O7 C46 1.371(3) . ?
O8 H8 0.8200 . ?
O8 C56 1.356(3) . ?
O9 C59 1.379(3) . ?
O9 C63 1.395(5) . ?
O10 C62 1.377(3) . ?
O10 C64 1.439(5) . ?
O11 C71 1.372(3) . ?
O11 C73 1.421(4) . ?
O12 C68 1.375(3) . ?
O12 C72 1.409(4) . ?
C1 C2 1.400(4) . ?
C1 C10 1.395(3) . ?
C2 C3 1.387(4) . ?
C2 C69 1.493(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 C5 1.517(4) . ?
C4 C9 1.391(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.498(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.461(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.586(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(4) . ?
C9 C10 1.404(4) . ?
C10 C11 1.492(4) . ?
C11 C12 1.390(4) . ?
C11 C91 1.397(3) . ?
C12 C13 1.525(4) . ?
C12 C17 1.399(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.465(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(4) . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(4) . ?
C19 C20 1.495(3) . ?
C19 C91 1.403(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 C24 1.402(4) . ?
C23 C28 1.513(3) . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(3) . ?
C29 C30 1.407(4) . ?
C29 C34 1.394(4) . ?
C30 C31 1.393(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.494(3) . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.391(4) . ?
C37 C46 1.400(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(4) . ?
C39 C40 1.512(4) . ?
C39 C44 1.398(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.515(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.508(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.506(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.513(4) . ?
C44 C45 1.405(4) . ?
C45 C46 1.388(4) . ?
C45 C47 1.499(3) . ?
C47 C48 1.391(4) . ?
C47 C56 1.398(4) . ?
C48 C49 1.514(4) . ?
C48 C53 1.408(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 C50 1.471(5) . ?
C49 C50A 1.699(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.506(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.528(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 C53 1.507(4) . ?
C52 C51A 1.469(12) . ?
C53 C54 1.378(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.397(4) . ?
C55 C56 1.410(3) . ?
C55 C57 1.482(3) . ?
C57 C58 1.400(4) . ?
C57 C62 1.405(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.388(4) . ?
C59 C60 1.393(4) . ?
C60 C61 1.378(4) . ?
C60 C65 1.520(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.519(3) . ?
C66 C67 1.382(4) . ?
C66 C71 1.396(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.396(4) . ?
C68 C69 1.393(4) . ?
C69 C70 1.391(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.395(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
O13 C74 1.223(6) . ?
C74 C75 1.477(7) . ?
C74 C79 1.505(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.492(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.513(10) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.502(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.507(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
O14 C81 1.393(7) . ?
O14 C82 1.408(7) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C81 1.506(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.478(10) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C50A 1.510(13) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?

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
C1 O1 H1 109.5 . . ?
C91 O2 H2 109.5 . . ?
C21 O3 C26 116.59(19) . . ?
C24 O4 C27 117.0(3) . . ?
C30 O5 C35 117.2(2) . . ?
C33 O6 C36 115.6(3) . . ?
C46 O7 H7 109.5 . . ?
C56 O8 H8 109.5 . . ?
C59 O9 C63 117.3(2) . . ?
C62 O10 C64 116.4(3) . . ?
C71 O11 C73 117.0(2) . . ?
C68 O12 C72 118.0(2) . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C10 117.8(2) . . ?
C10 C1 C2 120.6(2) . . ?
C1 C2 C69 121.8(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C69 120.0(2) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C9 119.1(2) . . ?
C9 C4 C5 121.9(2) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.0(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.8(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.6(3) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C9 C8 120.5(3) . . ?
C4 C9 C10 119.8(2) . . ?
C10 C9 C8 119.7(3) . . ?
C1 C10 C9 120.1(2) . . ?
C1 C10 C11 117.6(2) . . ?
C9 C10 C11 122.3(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 C91 119.8(2) . . ?
C91 C11 C10 118.9(2) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C17 120.0(2) . . ?
C17 C12 C13 120.3(3) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.4(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.1(4) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 113.0(5) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.6(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C12 C17 C16 122.3(3) . . ?
C18 C17 C12 118.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.7(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 C91 117.2(2) . . ?
C91 C19 C20 123.1(2) . . ?
C21 C20 C19 124.4(2) . . ?
C21 C20 C25 117.9(2) . . ?
C25 C20 C19 117.7(2) . . ?
O3 C21 C20 116.4(2) . . ?
O3 C21 C22 123.1(2) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.3(2) . . ?
C22 C23 C28 120.3(2) . . ?
C24 C23 C28 121.2(2) . . ?
O4 C24 C23 115.5(2) . . ?
O4 C24 C25 124.2(2) . . ?
C25 C24 C23 120.3(2) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C23 C28 C29 110.28(19) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C30 C29 C28 121.1(2) . . ?
C34 C29 C28 120.6(2) . . ?
C34 C29 C30 118.1(2) . . ?
O5 C30 C29 115.6(2) . . ?
O5 C30 C31 123.9(2) . . ?
C31 C30 C29 120.5(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 118.5(2) . . ?
C31 C32 C37 117.8(2) . . ?
C33 C32 C37 123.6(2) . . ?
C32 C33 O6 121.6(2) . . ?
C34 C33 O6 117.1(2) . . ?
C34 C33 C32 121.1(3) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.6 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 120.3(2) . . ?
C38 C37 C46 118.0(2) . . ?
C46 C37 C32 121.4(2) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.1(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C40 119.1(2) . . ?
C44 C39 C38 119.0(2) . . ?
C44 C39 C40 121.9(2) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.1(3) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 C40 109.5(3) . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.5(3) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.1(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C39 C44 C43 120.8(2) . . ?
C39 C44 C45 119.3(2) . . ?
C45 C44 C43 119.9(2) . . ?
C44 C45 C47 121.8(2) . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 C47 117.7(2) . . ?
O7 C46 C37 121.8(2) . . ?
O7 C46 C45 117.3(2) . . ?
C45 C46 C37 120.9(2) . . ?
C48 C47 C45 120.9(2) . . ?
C48 C47 C56 120.5(2) . . ?
C56 C47 C45 118.5(2) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 C53 119.5(2) . . ?
C53 C48 C49 120.8(2) . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 H49C 109.5 . . ?
C48 C49 H49D 109.5 . . ?
C48 C49 C50A 110.8(5) . . ?
H49A C49 H49B 107.6 . . ?
H49C C49 H49D 108.1 . . ?
C50 C49 C48 114.6(3) . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C50A C49 H49C 109.5 . . ?
C50A C49 H49D 109.5 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C49 C50 C51 110.4(5) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.5(5) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
H52C C52 H52D 107.1 . . ?
C53 C52 C51 112.4(3) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C53 C52 H52C 107.7 . . ?
C53 C52 H52D 107.7 . . ?
C51A C52 H52C 107.7 . . ?
C51A C52 H52D 107.7 . . ?
C51A C52 C53 118.5(7) . . ?
C48 C53 C52 121.4(2) . . ?
C54 C53 C48 119.0(2) . . ?
C54 C53 C52 119.6(2) . . ?
C53 C54 H54 118.4 . . ?
C53 C54 C55 123.2(2) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C56 117.0(2) . . ?
C54 C55 C57 118.9(2) . . ?
C56 C55 C57 123.9(2) . . ?
O8 C56 C47 116.7(2) . . ?
O8 C56 C55 122.5(2) . . ?
C47 C56 C55 120.8(2) . . ?
C58 C57 C55 118.0(2) . . ?
C58 C57 C62 117.3(2) . . ?
C62 C57 C55 124.7(2) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(2) . . ?
C59 C58 H58 119.3 . . ?
O9 C59 C58 122.7(2) . . ?
O9 C59 C60 116.7(2) . . ?
C58 C59 C60 120.5(2) . . ?
C59 C60 C65 121.4(2) . . ?
C61 C60 C59 118.4(2) . . ?
C61 C60 C65 119.9(2) . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.7(3) . . ?
C62 C61 H61 119.2 . . ?
O10 C62 C57 116.0(2) . . ?
O10 C62 C61 123.4(2) . . ?
C61 C62 C57 120.7(2) . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O10 C64 H64A 109.5 . . ?
O10 C64 H64B 109.5 . . ?
O10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 110.0 . . ?
C60 C65 H65B 110.0 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 C60 108.66(19) . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C67 C66 C65 120.8(2) . . ?
C67 C66 C71 118.3(2) . . ?
C71 C66 C65 120.8(2) . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(2) . . ?
C68 C67 H67 119.3 . . ?
O12 C68 C67 124.0(2) . . ?
O12 C68 C69 115.6(2) . . ?
C69 C68 C67 120.4(2) . . ?
C68 C69 C2 122.6(2) . . ?
C70 C69 C2 119.3(2) . . ?
C70 C69 C68 118.1(2) . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(2) . . ?
C71 C70 H70 119.4 . . ?
O11 C71 C66 116.2(2) . . ?
O11 C71 C70 123.4(2) . . ?
C70 C71 C66 120.4(2) . . ?
O12 C72 H72A 109.5 . . ?
O12 C72 H72B 109.5 . . ?
O12 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O11 C73 H73A 109.5 . . ?
O11 C73 H73B 109.5 . . ?
O11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C91 C11 116.7(2) . . ?
O2 C91 C19 122.0(2) . . ?
C11 C91 C19 121.2(2) . . ?
O13 C74 C75 122.4(5) . . ?
O13 C74 C79 122.7(5) . . ?
C75 C74 C79 114.9(5) . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C74 C75 C76 111.7(4) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C75 C76 C77 111.7(5) . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C76 C77 H77A 109.2 . . ?
C76 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 C76 112.1(6) . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C77 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C77 C78 C79 111.4(6) . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C74 C79 C78 111.9(5) . . ?
C74 C79 H79A 109.2 . . ?
C74 C79 H79B 109.2 . . ?
C78 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 O14 C82 112.2(5) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
O14 C81 C80 110.5(5) . . ?
O14 C81 H81A 109.5 . . ?
O14 C81 H81B 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
O14 C82 H82A 110.0 . . ?
O14 C82 H82B 110.0 . . ?
O14 C82 C83 108.4(5) . . ?
H82A C82 H82B 108.4 . . ?
C83 C82 H82A 110.0 . . ?
C83 C82 H82B 110.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C52 C51A H51C 109.9 . . ?
C52 C51A H51D 109.9 . . ?
C52 C51A C50A 108.8(11) . . ?
H51C C51A H51D 108.3 . . ?
C50A C51A H51C 109.9 . . ?
C50A C51A H51D 109.9 . . ?
C49 C50A H50C 110.1 . . ?
C49 C50A H50D 110.1 . . ?
C51A C50A C49 107.9(12) . . ?
C51A C50A H50C 110.1 . . ?
C51A C50A H50D 110.1 . . ?
H50C C50A H50D 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O12 0.82 2.09 2.796(3) 144.1 . yes
O2 H2 O3 0.82 1.99 2.742(3) 152.2 . yes
O7 H7 O6 0.82 2.05 2.811(3) 153.8 . yes
O8 H8 O10 0.82 2.04 2.758(3) 146.2 . yes

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 C1 C2 C3 -177.8(2) . . . . ?
O1 C1 C2 C69 -1.7(4) . . . . ?
O1 C1 C10 C9 177.6(2) . . . . ?
O1 C1 C10 C11 -0.4(3) . . . . ?
O3 C21 C22 C23 180.0(2) . . . . ?
O4 C24 C25 C20 179.9(2) . . . . ?
O5 C30 C31 C32 -178.8(2) . . . . ?
O6 C33 C34 C29 -173.2(2) . . . . ?
O9 C59 C60 C61 179.3(2) . . . . ?
O9 C59 C60 C65 5.4(3) . . . . ?
O12 C68 C69 C2 2.5(4) . . . . ?
O12 C68 C69 C70 -177.3(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C69 C68 56.3(3) . . . . ?
C1 C2 C69 C70 -123.8(3) . . . . ?
C1 C10 C11 C12 -88.7(3) . . . . ?
C1 C10 C11 C91 86.5(3) . . . . ?
C2 C1 C10 C9 -0.2(4) . . . . ?
C2 C1 C10 C11 -178.2(2) . . . . ?
C2 C3 C4 C5 -178.6(2) . . . . ?
C2 C3 C4 C9 0.9(4) . . . . ?
C2 C69 C70 C71 177.0(2) . . . . ?
C3 C2 C69 C68 -127.7(3) . . . . ?
C3 C2 C69 C70 52.2(3) . . . . ?
C3 C4 C5 C6 161.8(3) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C3 C4 C9 C10 -1.2(4) . . . . ?
C4 C5 C6 C7 48.7(5) . . . . ?
C4 C9 C10 C1 0.8(4) . . . . ?
C4 C9 C10 C11 178.7(2) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C5 C4 C9 C10 178.4(2) . . . . ?
C5 C6 C7 C8 -63.3(5) . . . . ?
C6 C7 C8 C9 45.7(5) . . . . ?
C7 C8 C9 C4 -12.7(4) . . . . ?
C7 C8 C9 C10 168.7(3) . . . . ?
C8 C9 C10 C1 179.4(3) . . . . ?
C8 C9 C10 C11 -2.7(4) . . . . ?
C9 C4 C5 C6 -17.8(4) . . . . ?
C9 C10 C11 C12 93.3(4) . . . . ?
C9 C10 C11 C91 -91.4(3) . . . . ?
C10 C1 C2 C3 -0.1(4) . . . . ?
C10 C1 C2 C69 176.0(2) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C10 C11 C12 C17 175.4(3) . . . . ?
C10 C11 C91 O2 4.9(4) . . . . ?
C10 C11 C91 C19 -171.1(2) . . . . ?
C11 C12 C13 C14 -165.3(4) . . . . ?
C11 C12 C17 C16 177.8(4) . . . . ?
C11 C12 C17 C18 -3.1(5) . . . . ?
C12 C11 C91 O2 -179.8(3) . . . . ?
C12 C11 C91 C19 4.1(4) . . . . ?
C12 C13 C14 C15 -44.3(7) . . . . ?
C12 C17 C18 C19 1.7(5) . . . . ?
C13 C12 C17 C16 -4.5(6) . . . . ?
C13 C12 C17 C18 174.6(4) . . . . ?
C13 C14 C15 C16 59.9(7) . . . . ?
C14 C15 C16 C17 -45.6(7) . . . . ?
C15 C16 C17 C12 17.9(7) . . . . ?
C15 C16 C17 C18 -161.1(5) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C17 C12 C13 C14 17.0(6) . . . . ?
C17 C18 C19 C20 -170.3(3) . . . . ?
C17 C18 C19 C91 2.5(4) . . . . ?
C18 C19 C20 C21 -133.2(3) . . . . ?
C18 C19 C20 C25 47.1(3) . . . . ?
C18 C19 C91 O2 178.7(2) . . . . ?
C18 C19 C91 C11 -5.4(4) . . . . ?
C19 C20 C21 O3 1.8(3) . . . . ?
C19 C20 C21 C22 -178.1(2) . . . . ?
C19 C20 C25 C24 178.1(2) . . . . ?
C20 C19 C91 O2 -8.7(4) . . . . ?
C20 C19 C91 C11 167.1(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C21 C22 C23 C28 174.4(2) . . . . ?
C22 C23 C24 O4 -178.5(2) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C22 C23 C28 C29 -99.5(3) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C23 C28 C29 C30 79.5(3) . . . . ?
C23 C28 C29 C34 -96.3(3) . . . . ?
C24 C23 C28 C29 76.1(3) . . . . ?
C25 C20 C21 O3 -178.6(2) . . . . ?
C25 C20 C21 C22 1.5(3) . . . . ?
C26 O3 C21 C20 179.0(2) . . . . ?
C26 O3 C21 C22 -1.1(4) . . . . ?
C27 O4 C24 C23 -176.3(3) . . . . ?
C27 O4 C24 C25 4.0(5) . . . . ?
C28 C23 C24 O4 5.8(3) . . . . ?
C28 C23 C24 C25 -174.4(2) . . . . ?
C28 C29 C30 O5 4.2(3) . . . . ?
C28 C29 C30 C31 -175.6(2) . . . . ?
C28 C29 C34 C33 174.6(2) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C30 C31 C32 C37 176.4(2) . . . . ?
C31 C32 C33 O6 174.1(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C31 C32 C37 C38 54.9(3) . . . . ?
C31 C32 C37 C46 -119.8(3) . . . . ?
C32 C33 C34 C29 1.1(4) . . . . ?
C32 C37 C38 C39 -173.9(2) . . . . ?
C32 C37 C46 O7 -6.1(4) . . . . ?
C32 C37 C46 C45 170.4(2) . . . . ?
C33 C32 C37 C38 -127.8(3) . . . . ?
C33 C32 C37 C46 57.6(3) . . . . ?
C34 C29 C30 O5 -180.0(2) . . . . ?
C34 C29 C30 C31 0.3(3) . . . . ?
C35 O5 C30 C29 -171.6(2) . . . . ?
C35 O5 C30 C31 8.1(4) . . . . ?
C36 O6 C33 C32 76.1(4) . . . . ?
C36 O6 C33 C34 -109.7(3) . . . . ?
C37 C32 C33 O6 -3.2(4) . . . . ?
C37 C32 C33 C34 -177.3(2) . . . . ?
C37 C38 C39 C40 -178.4(3) . . . . ?
C37 C38 C39 C44 2.8(4) . . . . ?
C38 C37 C46 O7 179.1(2) . . . . ?
C38 C37 C46 C45 -4.4(4) . . . . ?
C38 C39 C40 C41 160.6(3) . . . . ?
C38 C39 C44 C43 177.8(3) . . . . ?
C38 C39 C44 C45 -3.3(4) . . . . ?
C39 C40 C41 C42 50.9(5) . . . . ?
C39 C44 C45 C46 -0.1(4) . . . . ?
C39 C44 C45 C47 178.9(2) . . . . ?
C40 C39 C44 C43 -1.0(4) . . . . ?
C40 C39 C44 C45 178.0(3) . . . . ?
C40 C41 C42 C43 -62.4(5) . . . . ?
C41 C42 C43 C44 40.6(5) . . . . ?
C42 C43 C44 C39 -8.8(5) . . . . ?
C42 C43 C44 C45 172.2(3) . . . . ?
C43 C44 C45 C46 178.9(3) . . . . ?
C43 C44 C45 C47 -2.1(4) . . . . ?
C44 C39 C40 C41 -20.6(4) . . . . ?
C44 C45 C46 O7 -179.3(2) . . . . ?
C44 C45 C46 C37 4.0(4) . . . . ?
C44 C45 C47 C48 85.6(3) . . . . ?
C44 C45 C47 C56 -98.2(3) . . . . ?
C45 C47 C48 C49 0.8(4) . . . . ?
C45 C47 C48 C53 178.5(2) . . . . ?
C45 C47 C56 O8 0.8(4) . . . . ?
C45 C47 C56 C55 -176.5(2) . . . . ?
C46 C37 C38 C39 1.0(4) . . . . ?
C46 C45 C47 C48 -95.4(3) . . . . ?
C46 C45 C47 C56 80.8(3) . . . . ?
C47 C45 C46 O7 1.6(3) . . . . ?
C47 C45 C46 C37 -175.0(2) . . . . ?
C47 C48 C49 C50 -160.5(4) . . . . ?
C47 C48 C49 C50A 163.3(6) . . . . ?
C47 C48 C53 C52 176.4(3) . . . . ?
C47 C48 C53 C54 -2.8(4) . . . . ?
C48 C47 C56 O8 176.9(2) . . . . ?
C48 C47 C56 C55 -0.3(4) . . . . ?
C48 C49 C50 C51 -47.5(6) . . . . ?
C48 C49 C50A C51A 49.2(12) . . . . ?
C48 C53 C54 C55 1.1(4) . . . . ?
C49 C48 C53 C52 -6.0(4) . . . . ?
C49 C48 C53 C54 174.9(3) . . . . ?
C49 C50 C51 C52 59.9(8) . . . . ?
C50 C51 C52 C53 -43.3(7) . . . . ?
C51 C52 C53 C48 16.5(5) . . . . ?
C51 C52 C53 C54 -164.3(4) . . . . ?
C52 C53 C54 C55 -178.1(3) . . . . ?
C52 C51A C50A C49 -63.6(17) . . . . ?
C53 C48 C49 C50 21.9(5) . . . . ?
C53 C48 C49 C50A -14.3(7) . . . . ?
C53 C52 C51A C50A 45.9(19) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C53 C54 C55 C57 -174.5(2) . . . . ?
C54 C55 C56 O8 -178.5(3) . . . . ?
C54 C55 C56 C47 -1.4(4) . . . . ?
C54 C55 C57 C58 48.1(3) . . . . ?
C54 C55 C57 C62 -131.0(3) . . . . ?
C55 C57 C58 C59 -179.7(2) . . . . ?
C55 C57 C62 O10 -3.0(4) . . . . ?
C55 C57 C62 C61 177.3(3) . . . . ?
C56 C47 C48 C49 -175.2(3) . . . . ?
C56 C47 C48 C53 2.4(4) . . . . ?
C56 C55 C57 C58 -127.1(3) . . . . ?
C56 C55 C57 C62 53.8(4) . . . . ?
C57 C55 C56 O8 -3.2(4) . . . . ?
C57 C55 C56 C47 173.9(2) . . . . ?
C57 C58 C59 O9 -178.1(2) . . . . ?
C57 C58 C59 C60 1.7(4) . . . . ?
C58 C57 C62 O10 177.8(3) . . . . ?
C58 C57 C62 C61 -1.9(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C58 C59 C60 C65 -174.4(2) . . . . ?
C59 C60 C61 C62 -1.9(4) . . . . ?
C59 C60 C65 C66 83.3(3) . . . . ?
C60 C61 C62 O10 -176.5(3) . . . . ?
C60 C61 C62 C57 3.2(4) . . . . ?
C60 C65 C66 C67 -94.9(3) . . . . ?
C60 C65 C66 C71 80.8(3) . . . . ?
C61 C60 C65 C66 -90.5(3) . . . . ?
C62 C57 C58 C59 -0.5(4) . . . . ?
C63 O9 C59 C58 7.5(5) . . . . ?
C63 O9 C59 C60 -172.3(4) . . . . ?
C64 O10 C62 C57 -171.4(5) . . . . ?
C64 O10 C62 C61 8.3(6) . . . . ?
C65 C60 C61 C62 172.1(2) . . . . ?
C65 C66 C67 C68 173.6(2) . . . . ?
C65 C66 C71 O11 6.5(4) . . . . ?
C65 C66 C71 C70 -173.0(2) . . . . ?
C66 C67 C68 O12 -180.0(3) . . . . ?
C66 C67 C68 C69 -1.1(4) . . . . ?
C67 C66 C71 O11 -177.7(2) . . . . ?
C67 C66 C71 C70 2.8(4) . . . . ?
C67 C68 C69 C2 -176.4(2) . . . . ?
C67 C68 C69 C70 3.7(4) . . . . ?
C68 C69 C70 C71 -3.1(4) . . . . ?
C69 C2 C3 C4 -176.5(2) . . . . ?
C69 C70 C71 O11 -179.6(3) . . . . ?
C69 C70 C71 C66 -0.2(4) . . . . ?
C71 C66 C67 C68 -2.2(4) . . . . ?
C72 O12 C68 C67 -3.8(4) . . . . ?
C72 O12 C68 C69 177.3(3) . . . . ?
C73 O11 C71 C66 -164.8(3) . . . . ?
C73 O11 C71 C70 14.7(4) . . . . ?
C91 C11 C12 C13 -177.4(3) . . . . ?
C91 C11 C12 C17 0.3(5) . . . . ?
C91 C19 C20 C21 54.4(3) . . . . ?
C91 C19 C20 C25 -125.3(3) . . . . ?
O13 C74 C75 C76 127.7(5) . . . . ?
O13 C74 C79 C78 -128.6(6) . . . . ?
C74 C75 C76 C77 52.7(7) . . . . ?
C75 C74 C79 C78 50.1(7) . . . . ?
C75 C76 C77 C78 -55.3(8) . . . . ?
C76 C77 C78 C79 54.2(9) . . . . ?
C77 C78 C79 C74 -50.7(8) . . . . ?
C79 C74 C75 C76 -51.0(6) . . . . ?
C81 O14 C82 C83 174.6(6) . . . . ?
C82 O14 C81 C80 -174.4(6) . . . . ?
C51A C52 C53 C48 -9.2(11) . . . . ?
C51A C52 C53 C54 169.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx2347c_sq
_database_code_depnum_ccdc_archive 'CCDC 2067429'
loop_
_audit_author_name
_audit_author_address
'Yongye Zhao'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C74 H76 O12), 0.5(C74 H74 O12), C2 H3 N'
_chemical_formula_sum            'C76 H78 N O12'
_chemical_formula_weight         1197.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C  H  O  N  Zn'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.06780(10)
_cell_length_b                   15.89110(10)
_cell_length_c                   25.6047(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.9620(10)
_cell_angle_gamma                90
_cell_volume                     7722.22(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62384
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      74.9900
_cell_measurement_theta_min      2.4310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            128124
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.437
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -8.00   0.50    0.20    --  -47.20 110.00 -85.00  154
  2  ω    -57.00 -31.00   0.50    2.00    --  -99.00  61.00 -60.00   52
  3  ω    -19.00  21.00   0.50    0.20    --  -47.20  19.00-150.00   80
  4  ω     -9.00  20.00   0.50    0.20    --  -47.20  19.00-180.00   58
  5  ω   -101.00 -75.00   0.50    0.20    --  -47.20-125.00 -30.00   52
  6  ω   -113.00 -75.00   0.50    0.20    --  -47.20-125.00 -90.00   76
  7  ω   -119.00 -83.00   0.50    0.20    --  -47.20-125.00 -60.00   72
  8  ω   -112.00 -86.00   0.50    2.00    --  -99.00 -61.00-150.00   52
  9  ω   -168.00 -97.00   0.50    2.00    --  -99.00 -45.00-180.00  142
 10  ω   -168.00-141.00   0.50    2.00    --  -99.00 -61.00-150.00   54
 11  ω   -102.00 -27.00   0.50    2.00    --  -99.00  77.00 -90.00  150
 12  ω   -102.00 -26.00   0.50    2.00    --  -99.00 110.00 -85.00  152
 13  ω    -68.00 -27.00   0.50    2.00    --  -99.00  61.00  60.00   82
 14  ω    -68.00 -42.00   0.50    2.00    --  -99.00  61.00 120.00   52
 15  ω    -68.00 -29.00   0.50    2.00    --  -99.00  61.00  90.00   78
 16  ω    -20.00  23.00   0.50    0.20    --  -47.20  38.00  90.00   86
 17  ω     23.00  49.00   0.50    0.20    --   47.20-110.00 179.00   52
 18  ω     75.00 105.00   0.50    2.00    --  103.25-110.00 179.00   60
 19  ω     38.00  75.00   0.50    2.00    --  103.25 -61.00 150.00   74
 20  ω     90.00 156.00   0.50    2.00    --  103.25  15.00  30.00  132
 21  ω     93.00 169.00   0.50    2.00    --  103.25 110.00 -85.00  152
 22  ω    107.00 157.00   0.50    2.00    --  103.25  61.00-120.00  100
 23  ω     56.00 104.00   0.50    2.00    --  103.25 -94.00-180.00   96
 24  ω     36.00  71.00   0.50    2.00    --  103.25 -61.00-150.00   70
 25  ω     40.00 104.00   0.50    2.00    --  103.25-125.00 -60.00  128
 26  ω   -139.00-114.00   0.50    2.00    --  -99.00-110.00 179.00   50
 27  ω    104.00 129.00   0.50    2.00    --  103.25 110.00 -85.00   50
 28  ω    -34.00   6.00   0.50    0.20    --  -47.20  38.00 -30.00   80
 29  ω    -61.00  24.00   0.50    0.20    --  -47.20  57.00-120.00  170
 30  ω   -120.00 -94.00   0.50    0.20    --  -47.20-125.00  60.00   52
 31  ω    -31.00  25.00   0.50    0.20    --  -47.20  38.00 150.00  112
 32  ω     -6.00  28.00   0.50    0.20    --   47.20 -19.00 150.00   68
 33  ω    -89.00 -63.00   0.50    2.00    --  -99.00  77.00-180.00   52
 34  ω   -124.00 -98.00   0.50    2.00    --  -99.00 142.00 -69.27   52
 35  ω    -58.00 -26.00   0.50    2.00    --  -99.00 125.00-120.00   64
 36  ω    -59.00 -33.00   0.50    2.00    --  -99.00 143.00  16.09   52
 37  ω    -58.00 -32.00   0.50    2.00    --  -99.00 138.00 165.54   52
 38  ω    -56.00 -29.00   0.50    2.00    --  -99.00  61.00 -30.00   54
 39  ω   -143.00 -90.00   0.50    2.00    --  -99.00 -73.00-173.74  106
 40  ω   -151.00 -94.00   0.50    2.00    --  -99.00 -53.00  12.80  114
 41  ω   -167.00-132.00   0.50    2.00    --  -99.00 -53.00  25.79   70
 42  ω   -160.00-124.00   0.50    2.00    --  -99.00 -77.00-120.00   72
 43  ω   -121.00 -94.00   0.50    2.00    --  -99.00 -53.00  25.79   54
 44  ω   -153.00 -85.00   0.50    2.00    --  -99.00 -52.00  43.12  136
 45  ω   -118.00 -78.00   0.50    2.00    --  -99.00 138.00 165.54   80
 46  ω   -126.00-100.00   0.50    2.00    --  -99.00 144.00-171.50   52
 47  ω   -125.00-100.00   0.50    2.00    --  -99.00 143.00  16.09   50
 48  ω    -51.00 -26.00   0.50    2.00    --  -99.00  77.00-180.00   50
 49  ω   -112.00 -86.00   0.50    2.00    --  -99.00 125.00-120.00   52
 50  ω     33.00 111.00   0.50    2.00    --  103.25-125.00   0.00  156
 51  ω     82.00 109.00   0.50    2.00    --  103.25 -77.00 -30.00   54
 52  ω     33.00  76.00   0.50    2.00    --  103.25 -77.00 -30.00   86
 53  ω     78.00 111.00   0.50    2.00    --  103.25-125.00 120.00   66
 54  ω     83.00 108.00   0.50    2.00    --  103.25-110.00 179.00   50
 55  ω     31.00  69.00   0.50    2.00    --  103.25 -61.00-180.00   76
 56  ω     40.00 109.00   0.50    2.00    --  103.25-125.00-180.00  138
 57  ω     61.00 106.00   0.50    2.00    --  103.25 -94.00 -30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247797000
_diffrn_orient_matrix_UB_12      -0.0646384000
_diffrn_orient_matrix_UB_13      0.0472127000
_diffrn_orient_matrix_UB_21      -0.0426026000
_diffrn_orient_matrix_UB_22      -0.0692274000
_diffrn_orient_matrix_UB_23      -0.0387692000
_diffrn_orient_matrix_UB_31      0.0644536000
_diffrn_orient_matrix_UB_32      -0.0208053000
_diffrn_orient_matrix_UB_33      -0.0177735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                27346
_reflns_number_total             30735
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 11569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         30735
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.089
_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)+(0.1327P)²+1.3196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          SQUEEZE
_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
 C98-C100 = C97-C103 = C110-C105 = C113-C106 = C150-C145 = C147-C146 = C44-C40
 = C47-C41 = C50-C49 = C54-C53 = C7-C4 = C3-C10 = C17-C16 = C20-C15
 1.51 with sigma of 0.01
 C101-C100 = C102-C101 = C103-C102 = C111-C110 = C112-C111 = C113-C112 = C150-
 C149 = C149-C148 = C148-C147 = C138-C137 = C139-C138 = C140-C139 = C51-C50 =
 C52-C51 = C53-C52 = C45-C44 = C46-C45 = C47-C46 = C8-C7 = C9-C8 = C9-C10 = C18-
 C17 = C19-C18 = C20-C19
 1.53 with sigma of 0.01
 C44A-C40 = C44-C40 = C47A-C41 = C47-C41
 1.51 with sigma of 0.01
 C45-C44 = C45A-C44A = C46-C45 = C46A-C45A = C47A-C46A = C47-C46 = C47A-C41 =
 C47-C41
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C110 \\sim C111 \\sim C112 \\sim
C113 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C137 \\sim C138 \\sim
C139 \\sim C140 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C50 \\sim C51
\\sim C52 \\sim C53 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C17 \\sim C18
\\sim C19 \\sim C20: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C44 \\sim C45 \\sim C46 \\sim C46A \\sim C45A \\sim C44A \\sim C47 \\sim C47A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C140) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C46A)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
 Fixed Y: O24(0.17424)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C29(H29A,H29B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C66(H66A,H66B), C85(H85A,H85B),
 C100(H10C,H10D), C101(H10E,H10F), C102(H10G,H10H), C103(H10I,H10J), C110(H11A,
 H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C122(H12D,H12E),
 C137(H13D,H13E), C138(H13F,H13G), C139(H13H,H13I), C140(H14B,H14C), C147(H14D,
 H14E), C150(H15A,H15B), C47A(H47C,H47D), C46A(H46C,H46D), C45A(H45C,H45D),
 C44A(H44C,H44D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C23(H23), C26(H26), C31(H31), C34(H34), C39(H39), C55(H55),
 C59(H59), C62(H62), C68(H68), C71(H71), C78(H78), C81(H81), C87(H87), C90(H90),
  C99(H99), C107(H107), C115(H115), C118(H118), C124(H124), C127(H127),
 C132(H132), C144(H144), C148(H148), C149(H149)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C120(H12A,H12B,H12C), C129(H12F,H12G,H12H), C130(H13A,
 H13B,H13C), C155(H15C,H15D,H15E), C76(H76A,H76B,H76C), C154(H15F,H15G,H15H)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O7(H7), O8(H8), O13(H13), O14(H14A), O19(H19), O20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27249(16) 0.5856(2) 1.11009(12) 0.0590(7) Uani 1 1 d . . . . .
H1 H 0.238216 0.597065 1.119505 0.088 Uiso 1 1 calc GR . . . .
O2 O 0.41211(14) 0.51392(19) 1.06507(11) 0.0496(6) Uani 1 1 d . . . . .
H2 H 0.442521 0.499472 1.051907 0.074 Uiso 1 1 calc GR . . . .
O3 O 0.47080(14) 0.4350(2) 0.99549(11) 0.0504(6) Uani 1 1 d . . . . .
O4 O 0.26013(17) 0.5534(3) 0.81155(13) 0.0707(8) Uani 1 1 d . . . . .
O5 O 0.50149(14) 0.67475(18) 0.89190(12) 0.0527(6) Uani 1 1 d . . . . .
O6 O 0.2593(3) 0.8461(3) 0.77933(17) 0.1164(19) Uani 1 1 d . . . . .
O7 O 0.2612(2) 0.8924(2) 0.89406(16) 0.0741(9) Uani 1 1 d . . . . .
H7 H 0.267844 0.848053 0.880108 0.111 Uiso 1 1 calc GR . . . .
O8 O 0.31932(15) 1.0077(3) 1.01495(11) 0.0610(8) Uani 1 1 d . . . . .
H8 H 0.326976 1.018303 1.047726 0.092 Uiso 1 1 calc GR . . . .
O9 O 0.31109(16) 1.0911(2) 1.10621(12) 0.0610(7) Uani 1 1 d . . . . .
O10 O 0.10163(15) 0.8809(2) 1.12837(12) 0.0585(7) Uani 1 1 d . . . . .
O11 O 0.36158(15) 0.8944(2) 1.26005(13) 0.0548(6) Uani 1 1 d . . . . .
O12 O 0.20600(15) 0.6056(2) 1.18919(17) 0.0685(9) Uani 1 1 d . . . . .
C1 C 0.32475(18) 0.5532(2) 1.15414(15) 0.0419(7) Uani 1 1 d . . . . .
C2 C 0.35532(18) 0.4778(2) 1.14624(14) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.41077(19) 0.4437(2) 1.18896(15) 0.0446(7) Uani 1 1 d D . . . .
C4 C 0.43701(17) 0.4864(2) 1.23910(15) 0.0444(7) Uani 1 1 d D . . . .
C5 C 0.40483(18) 0.5615(2) 1.24622(15) 0.0434(7) Uani 1 1 d . . . . .
H5 H 0.422117 0.589746 1.279727 0.052 Uiso 1 1 calc R . . . .
C6 C 0.34817(17) 0.5952(2) 1.20513(15) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.4981(2) 0.4525(3) 1.2860(2) 0.0642(11) Uani 1 1 d D U . . .
H7A H 0.481543 0.432811 1.315518 0.077 Uiso 1 1 calc R . . . .
H7B H 0.532418 0.496747 1.300655 0.077 Uiso 1 1 calc R . . . .
C8 C 0.5341(2) 0.3760(3) 1.2637(3) 0.0821(16) Uani 1 1 d D U . . .
H8A H 0.560973 0.398269 1.241418 0.098 Uiso 1 1 calc R . . . .
H8B H 0.566362 0.346273 1.294779 0.098 Uiso 1 1 calc R . . . .
C9 C 0.4803(3) 0.3172(4) 1.2304(2) 0.0847(15) Uani 1 1 d D U . . .
H9A H 0.502670 0.267299 1.221895 0.102 Uiso 1 1 calc R . . . .
H9B H 0.449397 0.300074 1.250785 0.102 Uiso 1 1 calc R . . . .
C10 C 0.4399(3) 0.3595(3) 1.17965(19) 0.0618(11) Uani 1 1 d D U . . .
H10A H 0.401051 0.323495 1.159383 0.074 Uiso 1 1 calc R . . . .
H10B H 0.469777 0.367649 1.156967 0.074 Uiso 1 1 calc R . . . .
C11 C 0.3271(2) 0.4356(2) 1.09048(16) 0.0460(8) Uani 1 1 d . . . . .
C12 C 0.35758(19) 0.4563(2) 1.05049(15) 0.0437(7) Uani 1 1 d . . . . .
C13 C 0.3298(2) 0.4252(2) 0.99660(15) 0.0466(8) Uani 1 1 d . . . . .
C14 C 0.2737(2) 0.3679(3) 0.98568(18) 0.0568(10) Uani 1 1 d . . . . .
H14 H 0.255777 0.344958 0.950470 0.068 Uiso 1 1 calc R . . . .
C15 C 0.2439(3) 0.3444(3) 1.02509(19) 0.0626(11) Uani 1 1 d D . . . .
C16 C 0.2697(2) 0.3795(3) 1.07749(17) 0.0535(9) Uani 1 1 d D . . . .
C17 C 0.2375(3) 0.3583(3) 1.12206(19) 0.0662(12) Uani 1 1 d D U . . .
H17A H 0.208800 0.405231 1.126243 0.079 Uiso 1 1 calc R . . . .
H17B H 0.275096 0.350795 1.156891 0.079 Uiso 1 1 calc R . . . .
C18 C 0.1922(4) 0.2787(5) 1.1094(3) 0.117(3) Uani 1 1 d D U . . .
H18A H 0.222580 0.229705 1.118067 0.140 Uiso 1 1 calc R . . . .
H18B H 0.162653 0.277408 1.132829 0.140 Uiso 1 1 calc R . . . .
C19 C 0.1481(4) 0.2746(5) 1.0524(3) 0.123(3) Uani 1 1 d D U . . .
H19A H 0.113838 0.319759 1.045676 0.147 Uiso 1 1 calc R . . . .
H19B H 0.122242 0.221928 1.046798 0.147 Uiso 1 1 calc R . . . .
C20 C 0.1849(3) 0.2805(4) 1.0102(2) 0.0899(18) Uani 1 1 d D U . . .
H20A H 0.150836 0.295556 0.974904 0.108 Uiso 1 1 calc R . . . .
H20B H 0.203978 0.225693 1.006193 0.108 Uiso 1 1 calc R . . . .
C21 C 0.3497(2) 0.4589(2) 0.94936(15) 0.0439(7) Uani 1 1 d . . . . .
C22 C 0.41933(19) 0.4655(2) 0.95000(14) 0.0439(7) Uani 1 1 d . . . . .
C23 C 0.4336(2) 0.5024(2) 0.90502(14) 0.0431(7) Uani 1 1 d . . . . .
H23 H 0.480109 0.506664 0.905701 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3803(2) 0.5328(2) 0.85956(14) 0.0448(7) Uani 1 1 d . . . . .
C25 C 0.3106(2) 0.5229(3) 0.85828(16) 0.0509(8) Uani 1 1 d . . . . .
C26 C 0.2956(2) 0.4867(3) 0.90220(16) 0.0517(8) Uani 1 1 d . . . . .
H26 H 0.248853 0.480700 0.900595 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1877(3) 0.5397(7) 0.8073(3) 0.124(3) Uani 1 1 d . . . . .
H27A H 0.157557 0.562838 0.773219 0.186 Uiso 1 1 calc GR . . . .
H27B H 0.178240 0.566715 0.837713 0.186 Uiso 1 1 calc GR . . . .
H27C H 0.179100 0.480396 0.808297 0.186 Uiso 1 1 calc GR . . . .
C28 C 0.5415(2) 0.4376(4) 0.99394(18) 0.0659(12) Uani 1 1 d . . . . .
H28A H 0.543773 0.408441 0.961702 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.572586 0.410920 1.026399 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.555660 0.495054 0.992683 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.3976(2) 0.5811(2) 0.81546(14) 0.0480(8) Uani 1 1 d . . . . .
H29A H 0.365956 0.564707 0.779446 0.058 Uiso 1 1 calc R . . . .
H29B H 0.445439 0.568677 0.816788 0.058 Uiso 1 1 calc R . . . .
C30 C 0.3901(2) 0.6751(2) 0.82435(14) 0.0465(8) Uani 1 1 d . . . . .
C31 C 0.3298(2) 0.7181(3) 0.79503(16) 0.0593(10) Uani 1 1 d . . . . .
H31 H 0.295832 0.690690 0.766499 0.071 Uiso 1 1 calc R . . . .
C32 C 0.3185(3) 0.8013(3) 0.80692(17) 0.0635(11) Uani 1 1 d . . . . .
C33 C 0.3689(2) 0.8437(3) 0.84908(15) 0.0495(8) Uani 1 1 d . . . . .
C34 C 0.4305(2) 0.8016(2) 0.87797(15) 0.0450(7) Uani 1 1 d . . . . .
H34 H 0.464892 0.829353 0.906035 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4418(2) 0.7187(2) 0.86568(15) 0.0434(7) Uani 1 1 d . . . . .
C36 C 0.5508(3) 0.7117(4) 0.9385(2) 0.0693(12) Uani 1 1 d . . . . .
H36A H 0.566519 0.764239 0.928170 0.104 Uiso 1 1 calc GR . . . .
H36B H 0.590314 0.674608 0.952752 0.104 Uiso 1 1 calc GR . . . .
H36C H 0.529126 0.721364 0.966316 0.104 Uiso 1 1 calc GR . . . .
C37 C 0.2193(4) 0.8322(9) 0.7335(4) 0.167(5) Uani 1 1 d . . . . .
H37A H 0.245122 0.831339 0.707794 0.250 Uiso 1 1 calc GR . . . .
H37B H 0.184142 0.875518 0.723148 0.250 Uiso 1 1 calc GR . . . .
H37C H 0.197006 0.778659 0.733059 0.250 Uiso 1 1 calc GR . . . .
C38 C 0.3586(2) 0.9321(3) 0.86432(15) 0.0524(9) Uani 1 1 d . . . . .
C39 C 0.4046(2) 0.9955(3) 0.85994(16) 0.0521(9) Uani 1 1 d . . . . .
H39 H 0.440566 0.982123 0.845878 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3984(2) 1.0786(2) 0.87600(15) 0.0494(8) Uani 1 1 d D U . . .
C41 C 0.3452(2) 1.0984(2) 0.89813(15) 0.0503(8) Uani 1 1 d D . . . .
C42 C 0.2998(2) 1.0345(3) 0.90504(15) 0.0488(8) Uani 1 1 d . . . . .
C43 C 0.3065(2) 0.9525(3) 0.88714(16) 0.0517(8) Uani 1 1 d . . . . .
C44 C 0.4480(6) 1.1437(5) 0.8672(7) 0.058(4) Uani 0.639(11) 1 d D U P A 1
H44A H 0.427516 1.170390 0.831515 0.070 Uiso 0.639(11) 1 calc R . P A 1
H44B H 0.492131 1.117717 0.868380 0.070 Uiso 0.639(11) 1 calc R . P A 1
C45 C 0.4607(5) 1.2090(7) 0.9132(5) 0.097(3) Uani 0.639(11) 1 d D U P A 1
H45A H 0.482210 1.182099 0.948764 0.116 Uiso 0.639(11) 1 calc R . P A 1
H45B H 0.492640 1.251939 0.908684 0.116 Uiso 0.639(11) 1 calc R . P A 1
C46 C 0.3927(5) 1.2484(6) 0.9116(5) 0.068(2) Uani 0.639(11) 1 d D U P A 1
H46A H 0.371859 1.275789 0.876202 0.082 Uiso 0.639(11) 1 calc R . P A 1
H46B H 0.401837 1.291309 0.940066 0.082 Uiso 0.639(11) 1 calc R . P A 1
C47 C 0.3409(7) 1.1858(5) 0.9203(6) 0.060(3) Uani 0.639(11) 1 d D U P A 1
H47A H 0.293666 1.207313 0.902824 0.071 Uiso 0.639(11) 1 calc R . P A 1
H47B H 0.348383 1.181555 0.959569 0.071 Uiso 0.639(11) 1 calc R . P A 1
C48 C 0.2425(2) 1.0520(2) 0.92913(14) 0.0463(8) Uani 1 1 d . . . . .
C49 C 0.1761(2) 1.0801(3) 0.89522(15) 0.0495(8) Uani 1 1 d D . . . .
C50 C 0.1636(3) 1.0938(3) 0.83422(16) 0.0599(10) Uani 1 1 d D U . . .
H50A H 0.205864 1.117520 0.829611 0.072 Uiso 1 1 calc R . . . .
H50B H 0.155170 1.039760 0.815638 0.072 Uiso 1 1 calc R . . . .
C51 C 0.1030(3) 1.1506(4) 0.8072(2) 0.0754(13) Uani 1 1 d D U . . .
H51A H 0.116962 1.208375 0.817177 0.091 Uiso 1 1 calc R . . . .
H51B H 0.090730 1.145591 0.767429 0.091 Uiso 1 1 calc R . . . .
C52 C 0.0401(3) 1.1305(5) 0.8235(2) 0.097(2) Uani 1 1 d D U . . .
H52A H 0.022318 1.075928 0.808309 0.117 Uiso 1 1 calc R . . . .
H52B H 0.003754 1.171668 0.806609 0.117 Uiso 1 1 calc R . . . .
C53 C 0.0518(3) 1.1289(4) 0.8851(2) 0.0720(12) Uani 1 1 d D U . . .
H53A H 0.048266 1.185818 0.897755 0.086 Uiso 1 1 calc R . . . .
H53B H 0.014961 1.095631 0.891984 0.086 Uiso 1 1 calc R . . . .
C54 C 0.1225(2) 1.0928(3) 0.91782(16) 0.0515(8) Uani 1 1 d D . . . .
C55 C 0.1347(2) 1.0735(3) 0.97324(16) 0.0511(8) Uani 1 1 d . . . . .
H55 H 0.098227 1.080690 0.987787 0.061 Uiso 1 1 calc R . . . .
C56 C 0.1992(2) 1.0440(3) 1.00757(15) 0.0480(8) Uani 1 1 d . . . . .
C57 C 0.2542(2) 1.0360(3) 0.98513(15) 0.0495(8) Uani 1 1 d . . . . .
C58 C 0.20499(19) 1.0171(3) 1.06455(14) 0.0463(8) Uani 1 1 d . . . . .
C59 C 0.1508(2) 0.9647(3) 1.07001(15) 0.0473(8) Uani 1 1 d . . . . .
H59 H 0.113471 0.950109 1.038789 0.057 Uiso 1 1 calc R . . . .
C60 C 0.15256(19) 0.9345(3) 1.12138(15) 0.0458(7) Uani 1 1 d . . . . .
C61 C 0.20724(19) 0.9544(2) 1.16884(14) 0.0429(7) Uani 1 1 d . . . . .
C62 C 0.25928(19) 1.0093(2) 1.16340(14) 0.0442(7) Uani 1 1 d . . . . .
H62 H 0.294959 1.026633 1.194937 0.053 Uiso 1 1 calc R . . . .
C63 C 0.25899(19) 1.0385(3) 1.11204(15) 0.0481(8) Uani 1 1 d . . . . .
C64 C 0.3638(3) 1.1195(4) 1.1553(2) 0.0820(16) Uani 1 1 d . . . . .
H64A H 0.392991 1.160748 1.145921 0.123 Uiso 1 1 calc GR . . . .
H64B H 0.392332 1.072670 1.173326 0.123 Uiso 1 1 calc GR . . . .
H64C H 0.341638 1.144110 1.179674 0.123 Uiso 1 1 calc GR . . . .
C65 C 0.0477(3) 0.8544(5) 1.0802(2) 0.0906(19) Uani 1 1 d . . . . .
H65A H 0.028517 0.902340 1.057526 0.136 Uiso 1 1 calc GR . . . .
H65B H 0.011117 0.827017 1.090470 0.136 Uiso 1 1 calc GR . . . .
H65C H 0.066842 0.815740 1.060013 0.136 Uiso 1 1 calc GR . . . .
C66 C 0.21531(19) 0.9136(2) 1.22353(14) 0.0430(7) Uani 1 1 d . . . . .
H66A H 0.169415 0.905793 1.227781 0.052 Uiso 1 1 calc R . . . .
H66B H 0.243272 0.949346 1.253340 0.052 Uiso 1 1 calc R . . . .
C67 C 0.25132(18) 0.8294(2) 1.22574(14) 0.0417(7) Uani 1 1 d . . . . .
C68 C 0.21116(19) 0.7567(3) 1.20872(16) 0.0479(8) Uani 1 1 d . . . . .
H68 H 0.162487 0.759421 1.200151 0.057 Uiso 1 1 calc R . . . .
C69 C 0.24273(19) 0.6801(3) 1.20434(17) 0.0481(8) Uani 1 1 d . . . . .
C70 C 0.31468(18) 0.6747(2) 1.21477(15) 0.0426(7) Uani 1 1 d . . . . .
C71 C 0.35519(19) 0.7456(2) 1.23485(15) 0.0431(7) Uani 1 1 d . . . . .
H71 H 0.403975 0.741962 1.244670 0.052 Uiso 1 1 calc R . . . .
C72 C 0.32426(19) 0.8224(2) 1.24067(14) 0.0419(7) Uani 1 1 d . . . . .
C73 C 0.4356(2) 0.8877(3) 1.2782(3) 0.0747(14) Uani 1 1 d . . . . .
H73A H 0.451151 0.875979 1.247270 0.112 Uiso 1 1 calc GR . . . .
H73B H 0.449999 0.842884 1.304649 0.112 Uiso 1 1 calc GR . . . .
H73C H 0.455987 0.939653 1.295129 0.112 Uiso 1 1 calc GR . . . .
C74 C 0.1337(3) 0.6068(4) 1.1763(3) 0.0854(16) Uani 1 1 d . . . . .
H74A H 0.114009 0.648486 1.148408 0.128 Uiso 1 1 calc GR . . . .
H74B H 0.121778 0.620133 1.208746 0.128 Uiso 1 1 calc GR . . . .
H74C H 0.114860 0.552488 1.162714 0.128 Uiso 1 1 calc GR . . . .
O13 O 0.25583(16) 0.3890(2) 0.60972(13) 0.0568(7) Uani 1 1 d . . . . .
H13 H 0.249584 0.343844 0.622955 0.085 Uiso 1 1 calc GR . . . .
O14 O 0.18583(14) 0.4872(3) 0.48499(11) 0.0589(8) Uani 1 1 d . . . . .
H14A H 0.168265 0.510008 0.454890 0.088 Uiso 1 1 calc GR . . . .
O15 O 0.18133(15) 0.5686(3) 0.38934(11) 0.0644(8) Uani 1 1 d . . . . .
O16 O 0.39924(14) 0.3765(2) 0.36409(11) 0.0501(6) Uani 1 1 d . . . . .
O17 O 0.13753(15) 0.3874(2) 0.22927(13) 0.0573(7) Uani 1 1 d . . . . .
O18 O 0.29290(13) 0.09998(19) 0.30662(13) 0.0532(6) Uani 1 1 d . . . . .
O19 O 0.21956(15) 0.0710(2) 0.37809(11) 0.0571(7) Uani 1 1 d . . . . .
H19 H 0.253807 0.083492 0.368895 0.086 Uiso 1 1 calc GR . . . .
O20 O 0.07940(13) 0.01135(19) 0.42385(10) 0.0464(5) Uani 1 1 d . . . . .
H20 H 0.053105 0.003164 0.442055 0.070 Uiso 1 1 calc GR . . . .
O21 O 0.02119(12) -0.0646(2) 0.49532(9) 0.0442(5) Uani 1 1 d . . . . .
O22 O 0.24383(16) 0.0305(3) 0.67692(13) 0.0728(9) Uani 1 1 d . . . . .
O23 O 0.26675(17) 0.3182(2) 0.71325(14) 0.0701(9) Uani 1 1 d . . . . .
O24 O 0.00547(13) 0.174240 0.61312(11) 0.0445(5) Uani 1 1 d . . . . .
C77 C 0.34704(17) 0.4259(2) 0.37163(14) 0.0398(6) Uani 1 1 d . . . . .
C78 C 0.34853(16) 0.4567(2) 0.42271(13) 0.0377(6) Uani 1 1 d . . . . .
H78 H 0.387429 0.445388 0.453562 0.045 Uiso 1 1 calc R . . . .
C79 C 0.29294(16) 0.5044(2) 0.42894(13) 0.0388(6) Uani 1 1 d . . . . .
C80 C 0.23667(18) 0.5222(3) 0.38175(14) 0.0464(8) Uani 1 1 d . . . . .
C81 C 0.23592(18) 0.4939(3) 0.33042(14) 0.0449(7) Uani 1 1 d . . . . .
H81 H 0.198157 0.507900 0.299350 0.054 Uiso 1 1 calc R . . . .
C82 C 0.29005(17) 0.4452(2) 0.32429(13) 0.0398(7) Uani 1 1 d . . . . .
C83 C 0.4571(3) 0.3558(4) 0.4115(2) 0.0790(15) Uani 1 1 d . . . . .
H83A H 0.490509 0.322922 0.400687 0.119 Uiso 1 1 calc GR . . . .
H83B H 0.440591 0.324014 0.436751 0.119 Uiso 1 1 calc GR . . . .
H83C H 0.479195 0.406581 0.429149 0.119 Uiso 1 1 calc GR . . . .
C84 C 0.1239(3) 0.5882(6) 0.3407(2) 0.119(3) Uani 1 1 d . . . . .
H84A H 0.141315 0.616962 0.314835 0.178 Uiso 1 1 calc GR . . . .
H84B H 0.090866 0.623592 0.350292 0.178 Uiso 1 1 calc GR . . . .
H84C H 0.100890 0.537085 0.324368 0.178 Uiso 1 1 calc GR . . . .
C85 C 0.28342(19) 0.4065(2) 0.26881(14) 0.0426(7) Uani 1 1 d . . . . .
H85A H 0.329704 0.399510 0.265114 0.051 Uiso 1 1 calc R . . . .
H85B H 0.255761 0.442851 0.239276 0.051 Uiso 1 1 calc R . . . .
C86 C 0.24764(18) 0.3218(2) 0.26531(13) 0.0406(7) Uani 1 1 d . . . . .
C87 C 0.28747(18) 0.2489(2) 0.28382(14) 0.0418(7) Uani 1 1 d . . . . .
H87 H 0.336271 0.251605 0.293462 0.050 Uiso 1 1 calc R . . . .
C88 C 0.25572(18) 0.1724(2) 0.28817(15) 0.0408(7) Uani 1 1 d . . . . .
C89 C 0.18290(17) 0.1673(2) 0.27506(14) 0.0388(6) Uani 1 1 d . . . . .
C90 C 0.14313(17) 0.2386(2) 0.25445(14) 0.0408(7) Uani 1 1 d . . . . .
H90 H 0.094272 0.235520 0.244060 0.049 Uiso 1 1 calc R . . . .
C91 C 0.17459(19) 0.3146(2) 0.24896(14) 0.0430(7) Uani 1 1 d . . . . .
C92 C 0.0632(3) 0.3816(3) 0.2125(3) 0.0834(17) Uani 1 1 d . . . . .
H92A H 0.047385 0.338243 0.185160 0.125 Uiso 1 1 calc GR . . . .
H92B H 0.042844 0.434408 0.197240 0.125 Uiso 1 1 calc GR . . . .
H92C H 0.048906 0.368097 0.243892 0.125 Uiso 1 1 calc GR . . . .
C93 C 0.3674(2) 0.1027(3) 0.3229(2) 0.0676(12) Uani 1 1 d . . . . .
H93A H 0.381559 0.121531 0.292507 0.101 Uiso 1 1 calc GR . . . .
H93B H 0.386057 0.047448 0.333945 0.101 Uiso 1 1 calc GR . . . .
H93C H 0.384978 0.140847 0.353365 0.101 Uiso 1 1 calc GR . . . .
C94 C 0.14684(16) 0.0880(2) 0.28274(14) 0.0380(6) Uani 1 1 d . . . . .
C95 C 0.16573(17) 0.0438(2) 0.33256(14) 0.0413(7) Uani 1 1 d . . . . .
C96 C 0.13002(19) -0.0283(2) 0.33849(15) 0.0432(7) Uani 1 1 d . . . . .
C97 C 0.0721(2) -0.0568(2) 0.29417(17) 0.0488(8) Uani 1 1 d D . . . .
C98 C 0.05226(17) -0.0130(2) 0.24468(16) 0.0456(8) Uani 1 1 d D . . . .
C99 C 0.08950(17) 0.0591(2) 0.23975(15) 0.0421(7) Uani 1 1 d . . . . .
H99 H 0.075421 0.088682 0.206609 0.050 Uiso 1 1 calc R . . . .
C100 C -0.0091(2) -0.0405(3) 0.19522(19) 0.0601(10) Uani 1 1 d D U . . .
H10C H -0.048045 -0.002266 0.191397 0.072 Uiso 1 1 calc R . . . .
H10D H 0.004691 -0.034535 0.162426 0.072 Uiso 1 1 calc R . . . .
C101 C -0.0348(3) -0.1281(4) 0.1967(2) 0.0894(16) Uani 1 1 d D U . . .
H10E H -0.080658 -0.135154 0.168835 0.107 Uiso 1 1 calc R . . . .
H10F H -0.002411 -0.167880 0.189242 0.107 Uiso 1 1 calc R . . . .
C102 C -0.0399(3) -0.1433(4) 0.2516(2) 0.0808(15) Uani 1 1 d D U . . .
H10G H -0.059025 -0.199124 0.252354 0.097 Uiso 1 1 calc R . . . .
H10H H -0.072658 -0.103071 0.258195 0.097 Uiso 1 1 calc R . . . .
C103 C 0.0327(3) -0.1360(3) 0.29952(19) 0.0663(12) Uani 1 1 d D U . . .
H10I H 0.024415 -0.135544 0.334781 0.080 Uiso 1 1 calc R . . . .
H10J H 0.061463 -0.184714 0.298719 0.080 Uiso 1 1 calc R . . . .
C104 C 0.1550(2) -0.0742(2) 0.39220(17) 0.0498(8) Uani 1 1 d . . . . .
C105 C 0.2080(3) -0.1350(3) 0.4021(2) 0.0693(14) Uani 1 1 d D . . . .
C106 C 0.2339(3) -0.1735(3) 0.4540(2) 0.0715(14) Uani 1 1 d D . . . .
C107 C 0.2101(2) -0.1459(3) 0.49618(18) 0.0557(10) Uani 1 1 d . . . . .
H107 H 0.229106 -0.169693 0.531053 0.067 Uiso 1 1 calc R . . . .
C108 C 0.15862(19) -0.0838(2) 0.48828(15) 0.0428(7) Uani 1 1 d . . . . .
C109 C 0.12961(18) -0.0503(2) 0.43506(14) 0.0406(7) Uani 1 1 d . . . . .
C110 C 0.2369(3) -0.1591(3) 0.3563(2) 0.0832(17) Uani 1 1 d D U . . .
H11A H 0.266655 -0.113842 0.351236 0.100 Uiso 1 1 calc R . . . .
H11B H 0.197983 -0.165270 0.322169 0.100 Uiso 1 1 calc R . . . .
C111 C 0.2796(4) -0.2407(4) 0.3677(3) 0.119(3) Uani 1 1 d D U . . .
H11C H 0.247677 -0.288250 0.361388 0.143 Uiso 1 1 calc R . . . .
H11D H 0.306185 -0.245138 0.342240 0.143 Uiso 1 1 calc R . . . .
C112 C 0.3293(4) -0.2436(5) 0.4258(3) 0.116(3) Uani 1 1 d D U . . .
H11E H 0.361226 -0.196046 0.432147 0.139 Uiso 1 1 calc R . . . .
H11F H 0.357204 -0.294675 0.431058 0.139 Uiso 1 1 calc R . . . .
C113 C 0.2898(4) -0.2414(4) 0.4677(3) 0.099(2) Uani 1 1 d D U . . .
H11G H 0.267813 -0.295644 0.468200 0.119 Uiso 1 1 calc R . . . .
H11H H 0.323006 -0.231255 0.504272 0.119 Uiso 1 1 calc R . . . .
C114 C 0.14396(17) -0.0491(2) 0.53767(14) 0.0404(7) Uani 1 1 d . . . . .
C115 C 0.20057(19) -0.0276(3) 0.58375(16) 0.0485(8) Uani 1 1 d . . . . .
H115 H 0.246168 -0.037303 0.583515 0.058 Uiso 1 1 calc R . . . .
C116 C 0.19063(19) 0.0080(3) 0.63013(16) 0.0507(8) Uani 1 1 d . . . . .
C117 C 0.12241(18) 0.0243(2) 0.63158(14) 0.0404(7) Uani 1 1 d . . . . .
C118 C 0.06605(17) 0.0000(2) 0.58676(14) 0.0386(6) Uani 1 1 d . . . . .
H118 H 0.020529 0.009099 0.587361 0.046 Uiso 1 1 calc R . . . .
C119 C 0.07563(17) -0.0380(2) 0.54035(13) 0.0372(6) Uani 1 1 d . . . . .
C120 C 0.3138(3) 0.0056(6) 0.6812(3) 0.110(3) Uani 1 1 d . . . . .
H12A H 0.329945 0.038625 0.656355 0.164 Uiso 1 1 calc GR . . . .
H12B H 0.313988 -0.052892 0.671853 0.164 Uiso 1 1 calc GR . . . .
H12C H 0.344371 0.014250 0.718385 0.164 Uiso 1 1 calc GR . . . .
C122 C 0.1116(2) 0.0711(2) 0.67909(13) 0.0427(7) Uani 1 1 d . . . . .
H12D H 0.145093 0.051437 0.713517 0.051 Uiso 1 1 calc R . . . .
H12E H 0.064481 0.060652 0.680180 0.051 Uiso 1 1 calc R . . . .
C123 C 0.12178(18) 0.1648(2) 0.67258(13) 0.0395(7) Uani 1 1 d . . . . .
C124 C 0.1865(2) 0.2034(3) 0.69889(14) 0.0478(8) Uani 1 1 d . . . . .
H124 H 0.222124 0.172487 0.723833 0.057 Uiso 1 1 calc R . . . .
C125 C 0.1989(2) 0.2863(3) 0.68890(15) 0.0485(8) Uani 1 1 d . . . . .
C126 C 0.14524(19) 0.3363(2) 0.65309(13) 0.0404(7) Uani 1 1 d . . . . .
C127 C 0.07987(17) 0.2982(2) 0.62772(13) 0.0372(6) Uani 1 1 d . . . . .
H127 H 0.043465 0.329576 0.603903 0.045 Uiso 1 1 calc R . . . .
C128 C 0.06834(17) 0.2144(2) 0.63745(13) 0.0372(6) Uani 1 1 d . . . . .
C129 C -0.0479(2) 0.2181(3) 0.57228(17) 0.0543(9) Uani 1 1 d . . . . .
H12F H -0.031021 0.233110 0.542458 0.081 Uiso 1 1 calc GR . . . .
H12G H -0.060075 0.268232 0.588065 0.081 Uiso 1 1 calc GR . . . .
H12H H -0.088687 0.182874 0.558587 0.081 Uiso 1 1 calc GR . . . .
C130 C 0.2776(4) 0.3713(5) 0.7568(3) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.241816 0.413991 0.747744 0.151 Uiso 1 1 calc GR . . . .
H13B H 0.323069 0.397088 0.765067 0.151 Uiso 1 1 calc GR . . . .
H13C H 0.275458 0.340182 0.788381 0.151 Uiso 1 1 calc GR . . . .
C131 C 0.15629(19) 0.4251(2) 0.63885(13) 0.0408(7) Uani 1 1 d . . . . .
C132 C 0.10929(19) 0.4872(2) 0.64323(14) 0.0428(7) Uani 1 1 d . . . . .
H132 H 0.075065 0.473440 0.659075 0.051 Uiso 1 1 calc R . . . .
C133 C 0.11193(18) 0.5692(2) 0.62464(13) 0.0395(7) Uani 1 1 d . . . . .
C134 C 0.16202(18) 0.5895(2) 0.59934(13) 0.0401(7) Uani 1 1 d . . . . .
C135 C 0.20953(18) 0.5280(2) 0.59433(13) 0.0389(6) Uani 1 1 d . . . . .
C136 C 0.20732(19) 0.4469(2) 0.61521(13) 0.0417(7) Uani 1 1 d . . . . .
C137 C 0.1639(2) 0.6756(2) 0.57452(17) 0.0494(8) Uani 1 1 d D U . . .
H13D H 0.211420 0.697619 0.589276 0.059 Uiso 1 1 calc R . . . .
H13E H 0.153131 0.669322 0.534954 0.059 Uiso 1 1 calc R . . . .
C138 C 0.1138(2) 0.7394(3) 0.5848(2) 0.0628(10) Uani 1 1 d D U . . .
H13F H 0.103184 0.781828 0.556010 0.075 Uiso 1 1 calc R . . . .
H13G H 0.136476 0.767255 0.619799 0.075 Uiso 1 1 calc R . . . .
C139 C 0.0453(3) 0.6997(3) 0.5860(2) 0.0668(11) Uani 1 1 d D U . . .
H13H H 0.021550 0.673162 0.550727 0.080 Uiso 1 1 calc R . . . .
H13I H 0.014520 0.742970 0.592076 0.080 Uiso 1 1 calc R . . . .
C140 C 0.0606(2) 0.6344(3) 0.63195(16) 0.0485(8) Uani 1 1 d D U . . .
H14B H 0.080345 0.661872 0.667479 0.058 Uiso 1 1 calc R . . . .
H14C H 0.017027 0.607102 0.631199 0.058 Uiso 1 1 calc R . . . .
C141 C 0.26358(17) 0.5452(2) 0.56701(13) 0.0370(6) Uani 1 1 d . . . . .
C142 C 0.25006(17) 0.5234(2) 0.51186(13) 0.0403(7) Uani 1 1 d . . . . .
C143 C 0.30109(16) 0.5346(2) 0.48590(13) 0.0362(6) Uani 1 1 d . . . . .
C144 C 0.36466(16) 0.5710(2) 0.51657(13) 0.0374(6) Uani 1 1 d . . . . .
H144 H 0.398915 0.579422 0.499847 0.045 Uiso 1 1 calc R . . . .
C145 C 0.37915(17) 0.5955(2) 0.57127(14) 0.0406(7) Uani 1 1 d D . . . .
C146 C 0.32879(18) 0.5808(2) 0.59720(13) 0.0388(6) Uani 1 1 d D . . . .
C147 C 0.3432(2) 0.6028(3) 0.65731(14) 0.0517(8) Uani 1 1 d D U . . .
H14D H 0.306420 0.640462 0.660075 0.062 Uiso 1 1 calc R . . . .
H14E H 0.340447 0.551818 0.677319 0.062 Uiso 1 1 calc R . . . .
C148 C 0.4123(4) 0.6431(6) 0.6844(2) 0.127(3) Uani 1 1 d D U . . .
H148 H 0.426891 0.651740 0.722371 0.152 Uiso 1 1 calc R . . . .
C149 C 0.4557(3) 0.6680(5) 0.6553(2) 0.103(2) Uani 1 1 d D U . . .
H149 H 0.491572 0.706152 0.671712 0.123 Uiso 1 1 calc R . . . .
C150 C 0.4481(2) 0.6377(3) 0.60020(16) 0.0561(9) Uani 1 1 d D U . . .
H15A H 0.485876 0.598212 0.602659 0.067 Uiso 1 1 calc R . . . .
H15B H 0.453670 0.684887 0.577932 0.067 Uiso 1 1 calc R . . . .
C155 C -0.04746(18) -0.0617(3) 0.50097(15) 0.0529(9) Uani 1 1 d . . . . .
H15C H -0.080936 -0.087427 0.469293 0.079 Uiso 1 1 calc GR . . . .
H15D H -0.060601 -0.004237 0.503725 0.079 Uiso 1 1 calc GR . . . .
H15E H -0.046881 -0.091674 0.533683 0.079 Uiso 1 1 calc GR . . . .
N1 N 0.4165(4) 0.9014(7) 1.1335(3) 0.141(3) Uani 1 1 d . . . . .
C75 C 0.3666(5) 0.8608(7) 1.1146(3) 0.107(3) Uani 1 1 d . . . . .
C76 C 0.3048(5) 0.8166(5) 1.0927(3) 0.107(2) Uani 1 1 d . . . . .
H76A H 0.277919 0.840786 1.057863 0.161 Uiso 1 1 calc GR . . . .
H76B H 0.277901 0.819185 1.117599 0.161 Uiso 1 1 calc GR . . . .
H76C H 0.315320 0.758930 1.087368 0.161 Uiso 1 1 calc GR . . . .
N3 N 0.0855(5) 0.3768(8) 0.3704(4) 0.156(4) Uani 1 1 d . . . . .
C153 C 0.1366(5) 0.3396(7) 0.3848(3) 0.113(3) Uani 1 1 d . . . . .
C154 C 0.2007(5) 0.2973(6) 0.4014(3) 0.117(3) Uani 1 1 d . . . . .
H15F H 0.226743 0.311468 0.377100 0.175 Uiso 1 1 calc GR . . . .
H15G H 0.192397 0.237746 0.400087 0.175 Uiso 1 1 calc GR . . . .
H15H H 0.227236 0.313541 0.438437 0.175 Uiso 1 1 calc GR . . . .
C47A C 0.3248(12) 1.1877(7) 0.9080(10) 0.050(4) Uani 0.361(11) 1 d D U P A 2
H47C H 0.275642 1.196638 0.886677 0.060 Uiso 0.361(11) 1 calc R . P A 2
H47D H 0.329561 1.193961 0.946704 0.060 Uiso 0.361(11) 1 calc R . P A 2
C46A C 0.3685(11) 1.2540(13) 0.8926(9) 0.081(5) Uani 0.361(11) 1 d D U P A 2
H46C H 0.335921 1.295799 0.870938 0.098 Uiso 0.361(11) 1 calc R . P A 2
H46D H 0.395872 1.281413 0.926672 0.098 Uiso 0.361(11) 1 calc R . P A 2
C45A C 0.4184(8) 1.2337(7) 0.8619(7) 0.072(3) Uani 0.361(11) 1 d D U P A 2
H45C H 0.456969 1.273708 0.872815 0.087 Uiso 0.361(11) 1 calc R . P A 2
H45D H 0.394004 1.241525 0.822785 0.087 Uiso 0.361(11) 1 calc R . P A 2
C44A C 0.4490(12) 1.1451(9) 0.8709(15) 0.068(7) Uani 0.361(11) 1 d D U P A 2
H44C H 0.465206 1.130819 0.840142 0.082 Uiso 0.361(11) 1 calc R . P A 2
H44D H 0.489759 1.144811 0.904117 0.082 Uiso 0.361(11) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.366(5) . ?
O2 C12 1.382(4) . ?
O3 C22 1.370(5) . ?
O3 C28 1.434(5) . ?
O4 C25 1.380(5) . ?
O4 C27 1.438(7) . ?
O5 C35 1.361(5) . ?
O5 C36 1.407(5) . ?
O6 C32 1.368(6) . ?
O6 C37 1.207(10) . ?
O7 C43 1.370(5) . ?
O8 C57 1.359(5) . ?
O9 C63 1.383(4) . ?
O9 C64 1.428(6) . ?
O10 C60 1.386(4) . ?
O10 C65 1.415(6) . ?
O11 C72 1.370(4) . ?
O11 C73 1.408(5) . ?
O12 C69 1.382(4) . ?
O12 C74 1.380(6) . ?
C1 C2 1.391(4) . ?
C1 C6 1.404(5) . ?
C2 C3 1.392(5) . ?
C2 C11 1.511(5) . ?
C3 C4 1.395(5) . ?
C3 C10 1.509(5) . ?
C4 C5 1.397(5) . ?
C4 C7 1.510(5) . ?
C5 C6 1.382(5) . ?
C6 C70 1.490(4) . ?
C7 C8 1.611(7) . ?
C8 C9 1.474(7) . ?
C9 C10 1.454(6) . ?
C11 C12 1.392(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.400(5) . ?
C13 C14 1.404(5) . ?
C13 C21 1.491(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.389(6) . ?
C15 C20 1.512(5) . ?
C16 C17 1.521(5) . ?
C17 C18 1.530(6) . ?
C18 C19 1.441(8) . ?
C19 C20 1.496(6) . ?
C21 C22 1.396(5) . ?
C21 C26 1.408(6) . ?
C22 C23 1.403(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.397(5) . ?
C24 C29 1.497(5) . ?
C25 C26 1.381(6) . ?
C29 C30 1.526(5) . ?
C30 C31 1.379(6) . ?
C30 C35 1.401(5) . ?
C31 C32 1.392(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.390(6) . ?
C33 C38 1.490(5) . ?
C34 C35 1.390(5) . ?
C38 C39 1.396(6) . ?
C38 C43 1.391(5) . ?
C39 C40 1.400(5) . ?
C40 C41 1.399(5) . ?
C40 C44 1.501(8) . ?
C40 C44A 1.501(13) . ?
C41 C42 1.413(6) . ?
C41 C47 1.513(7) . ?
C41 C47A 1.520(9) . ?
C42 C43 1.403(5) . ?
C42 C48 1.497(5) . ?
C44 C45 1.527(10) . ?
C45 C46 1.490(8) . ?
C46 C47 1.506(8) . ?
C48 C49 1.406(5) . ?
C48 C57 1.399(5) . ?
C49 C50 1.515(5) . ?
C49 C54 1.392(5) . ?
C50 C51 1.491(6) . ?
C51 C52 1.487(7) . ?
C52 C53 1.519(7) . ?
C53 C54 1.508(6) . ?
C54 C55 1.394(5) . ?
C55 C56 1.388(6) . ?
C56 C57 1.406(5) . ?
C56 C58 1.488(5) . ?
C58 C59 1.412(5) . ?
C58 C63 1.383(5) . ?
C59 C60 1.390(5) . ?
C60 C61 1.383(5) . ?
C61 C62 1.402(5) . ?
C61 C66 1.503(5) . ?
C62 C63 1.393(5) . ?
C66 C67 1.514(4) . ?
C67 C68 1.394(5) . ?
C67 C72 1.392(5) . ?
C68 C69 1.393(5) . ?
C69 C70 1.383(5) . ?
C70 C71 1.386(5) . ?
C71 C72 1.399(5) . ?
O13 C136 1.379(4) . ?
O14 C142 1.374(4) . ?
O15 C80 1.398(4) . ?
O15 C84 1.429(6) . ?
O16 C77 1.372(4) . ?
O16 C83 1.418(6) . ?
O17 C91 1.378(4) . ?
O17 C92 1.415(6) . ?
O18 C88 1.369(4) . ?
O18 C93 1.415(5) . ?
O19 C95 1.376(4) . ?
O20 C109 1.368(4) . ?
O21 C119 1.372(4) . ?
O21 C155 1.432(4) . ?
O22 C116 1.368(5) . ?
O22 C120 1.427(6) . ?
O23 C125 1.395(5) . ?
O23 C130 1.358(7) . ?
O24 C128 1.370(4) . ?
O24 C129 1.413(5) . ?
C77 C78 1.388(4) . ?
C77 C82 1.404(5) . ?
C78 C79 1.400(4) . ?
C79 C80 1.389(5) . ?
C79 C143 1.493(4) . ?
C80 C81 1.385(5) . ?
C81 C82 1.383(5) . ?
C82 C85 1.514(4) . ?
C85 C86 1.515(4) . ?
C86 C87 1.399(5) . ?
C86 C91 1.392(5) . ?
C87 C88 1.394(5) . ?
C88 C89 1.391(5) . ?
C89 C90 1.388(5) . ?
C89 C94 1.497(4) . ?
C90 C91 1.391(4) . ?
C94 C95 1.396(5) . ?
C94 C99 1.387(5) . ?
C95 C96 1.385(5) . ?
C96 C97 1.410(6) . ?
C96 C104 1.492(5) . ?
C97 C98 1.386(6) . ?
C97 C103 1.515(4) . ?
C98 C99 1.396(5) . ?
C98 C100 1.516(5) . ?
C100 C101 1.490(6) . ?
C101 C102 1.460(7) . ?
C102 C103 1.576(7) . ?
C104 C105 1.398(5) . ?
C104 C109 1.404(5) . ?
C105 C106 1.400(6) . ?
C105 C110 1.517(5) . ?
C106 C107 1.387(6) . ?
C106 C113 1.514(5) . ?
C107 C108 1.395(5) . ?
C108 C109 1.401(5) . ?
C108 C114 1.494(5) . ?
C110 C111 1.528(6) . ?
C111 C112 1.500(9) . ?
C112 C113 1.527(6) . ?
C114 C115 1.389(5) . ?
C114 C119 1.406(4) . ?
C115 C116 1.387(6) . ?
C116 C117 1.405(5) . ?
C117 C118 1.379(5) . ?
C117 C122 1.500(5) . ?
C118 C119 1.401(4) . ?
C122 C123 1.520(4) . ?
C123 C124 1.395(5) . ?
C123 C128 1.397(5) . ?
C124 C125 1.379(5) . ?
C125 C126 1.412(5) . ?
C126 C127 1.398(5) . ?
C126 C131 1.491(4) . ?
C127 C128 1.388(4) . ?
C131 C132 1.395(5) . ?
C131 C136 1.392(5) . ?
C132 C133 1.394(5) . ?
C133 C134 1.399(4) . ?
C133 C140 1.516(5) . ?
C134 C135 1.400(5) . ?
C134 C137 1.515(4) . ?
C135 C136 1.402(5) . ?
C135 C141 1.495(4) . ?
C137 C138 1.510(5) . ?
C138 C139 1.520(6) . ?
C139 C140 1.524(6) . ?
C141 C142 1.393(4) . ?
C141 C146 1.404(5) . ?
C142 C143 1.402(4) . ?
C143 C144 1.389(5) . ?
C144 C145 1.390(5) . ?
C145 C146 1.398(5) . ?
C145 C150 1.499(4) . ?
C146 C147 1.512(4) . ?
C147 C148 1.479(6) . ?
C148 C149 1.376(7) . ?
C149 C150 1.451(6) . ?
N1 C75 1.156(14) . ?
C75 C76 1.377(14) . ?
N3 C153 1.134(14) . ?
C153 C154 1.391(15) . ?
C47A C46A 1.502(13) . ?
C46A C45A 1.495(13) . ?
C45A C44A 1.524(14) . ?

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
C22 O3 C28 116.5(3) . . ?
C25 O4 C27 116.8(4) . . ?
C35 O5 C36 117.9(3) . . ?
C37 O6 C32 126.7(7) . . ?
C63 O9 C64 117.8(3) . . ?
C60 O10 C65 117.3(3) . . ?
C72 O11 C73 116.7(3) . . ?
C74 O12 C69 118.6(4) . . ?
O1 C1 C2 117.4(3) . . ?
O1 C1 C6 121.6(3) . . ?
C2 C1 C6 120.9(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C11 118.2(3) . . ?
C3 C2 C11 121.9(3) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 C10 118.2(3) . . ?
C4 C3 C10 121.8(4) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 119.4(4) . . ?
C6 C5 C4 122.2(3) . . ?
C1 C6 C70 121.6(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C70 120.5(3) . . ?
C4 C7 C8 109.2(4) . . ?
C9 C8 C7 110.8(4) . . ?
C10 C9 C8 108.3(5) . . ?
C9 C10 C3 113.7(4) . . ?
C12 C11 C2 118.1(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 C2 122.0(3) . . ?
O2 C12 C11 117.1(3) . . ?
O2 C12 C13 121.8(3) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C21 123.2(3) . . ?
C14 C13 C21 118.7(3) . . ?
C15 C14 C13 122.7(4) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C20 119.2(4) . . ?
C16 C15 C20 121.9(4) . . ?
C11 C16 C17 118.5(3) . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 C17 121.3(3) . . ?
C16 C17 C18 113.2(4) . . ?
C19 C18 C17 112.3(6) . . ?
C18 C19 C20 116.3(6) . . ?
C19 C20 C15 113.0(4) . . ?
C22 C21 C13 123.2(3) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 C13 118.3(3) . . ?
O3 C22 C21 117.3(3) . . ?
O3 C22 C23 123.2(3) . . ?
C21 C22 C23 119.5(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C29 120.5(3) . . ?
C25 C24 C29 121.1(3) . . ?
O4 C25 C24 115.3(3) . . ?
O4 C25 C26 124.0(4) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C26 C21 121.2(4) . . ?
C24 C29 C30 109.3(3) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 C35 118.0(3) . . ?
C35 C30 C29 120.8(3) . . ?
C30 C31 C32 121.9(4) . . ?
O6 C32 C31 123.9(4) . . ?
O6 C32 C33 116.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C38 122.2(4) . . ?
C34 C33 C38 119.3(4) . . ?
C35 C34 C33 121.2(4) . . ?
O5 C35 C30 115.9(3) . . ?
O5 C35 C34 123.8(3) . . ?
C34 C35 C30 120.3(3) . . ?
C39 C38 C33 120.5(3) . . ?
C43 C38 C33 121.1(4) . . ?
C43 C38 C39 118.2(3) . . ?
C38 C39 C40 122.2(3) . . ?
C39 C40 C44 118.7(5) . . ?
C39 C40 C44A 120.8(10) . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 C44 122.4(5) . . ?
C41 C40 C44A 120.3(10) . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 C47 120.2(6) . . ?
C40 C41 C47A 124.0(9) . . ?
C42 C41 C47 119.7(5) . . ?
C42 C41 C47A 115.5(9) . . ?
C41 C42 C48 122.1(3) . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 C48 118.4(3) . . ?
O7 C43 C38 120.8(3) . . ?
O7 C43 C42 117.9(3) . . ?
C38 C43 C42 121.3(4) . . ?
C40 C44 C45 107.8(9) . . ?
C46 C45 C44 110.0(8) . . ?
C45 C46 C47 112.8(9) . . ?
C46 C47 C41 115.2(8) . . ?
C49 C48 C42 120.3(3) . . ?
C57 C48 C42 119.6(3) . . ?
C57 C48 C49 120.0(3) . . ?
C48 C49 C50 119.3(3) . . ?
C54 C49 C48 119.6(3) . . ?
C54 C49 C50 121.1(4) . . ?
C51 C50 C49 113.7(4) . . ?
C52 C51 C50 112.3(4) . . ?
C51 C52 C53 115.9(5) . . ?
C54 C53 C52 112.5(4) . . ?
C49 C54 C53 122.7(4) . . ?
C49 C54 C55 119.2(4) . . ?
C55 C54 C53 118.1(4) . . ?
C56 C55 C54 122.6(3) . . ?
C55 C56 C57 117.8(3) . . ?
C55 C56 C58 118.6(3) . . ?
C57 C56 C58 123.5(3) . . ?
O8 C57 C48 116.5(3) . . ?
O8 C57 C56 122.7(3) . . ?
C48 C57 C56 120.7(4) . . ?
C59 C58 C56 116.7(3) . . ?
C63 C58 C56 125.5(3) . . ?
C63 C58 C59 117.8(3) . . ?
C60 C59 C58 120.9(3) . . ?
O10 C60 C59 122.8(3) . . ?
C61 C60 O10 115.8(3) . . ?
C61 C60 C59 121.4(3) . . ?
C60 C61 C62 117.3(3) . . ?
C60 C61 C66 122.3(3) . . ?
C62 C61 C66 120.1(3) . . ?
C63 C62 C61 121.8(3) . . ?
O9 C63 C62 122.1(3) . . ?
C58 C63 O9 117.2(3) . . ?
C58 C63 C62 120.6(3) . . ?
C61 C66 C67 108.7(3) . . ?
C68 C67 C66 120.0(3) . . ?
C72 C67 C66 121.8(3) . . ?
C72 C67 C68 118.0(3) . . ?
C69 C68 C67 121.1(3) . . ?
O12 C69 C68 123.8(3) . . ?
O12 C69 C70 115.4(3) . . ?
C70 C69 C68 120.8(3) . . ?
C69 C70 C6 121.3(3) . . ?
C69 C70 C71 118.1(3) . . ?
C71 C70 C6 120.6(3) . . ?
C70 C71 C72 121.4(3) . . ?
O11 C72 C67 115.8(3) . . ?
O11 C72 C71 124.0(3) . . ?
C67 C72 C71 120.2(3) . . ?
C80 O15 C84 116.5(3) . . ?
C77 O16 C83 117.5(3) . . ?
C91 O17 C92 116.5(3) . . ?
C88 O18 C93 118.8(3) . . ?
C119 O21 C155 115.8(2) . . ?
C116 O22 C120 117.6(4) . . ?
C130 O23 C125 117.7(5) . . ?
C128 O24 C129 118.1(3) . . ?
O16 C77 C78 123.4(3) . . ?
O16 C77 C82 116.7(3) . . ?
C78 C77 C82 119.9(3) . . ?
C77 C78 C79 121.6(3) . . ?
C78 C79 C143 116.5(3) . . ?
C80 C79 C78 117.7(3) . . ?
C80 C79 C143 125.7(3) . . ?
C79 C80 O15 116.4(3) . . ?
C81 C80 O15 122.6(3) . . ?
C81 C80 C79 120.9(3) . . ?
C82 C81 C80 121.5(3) . . ?
C77 C82 C85 121.3(3) . . ?
C81 C82 C77 118.3(3) . . ?
C81 C82 C85 120.1(3) . . ?
C82 C85 C86 108.2(3) . . ?
C87 C86 C85 120.5(3) . . ?
C91 C86 C85 121.5(3) . . ?
C91 C86 C87 117.6(3) . . ?
C88 C87 C86 121.6(3) . . ?
O18 C88 C87 123.3(3) . . ?
O18 C88 C89 116.5(3) . . ?
C89 C88 C87 120.2(3) . . ?
C88 C89 C94 122.1(3) . . ?
C90 C89 C88 118.3(3) . . ?
C90 C89 C94 119.6(3) . . ?
C89 C90 C91 121.6(3) . . ?
O17 C91 C86 115.6(3) . . ?
O17 C91 C90 123.8(3) . . ?
C90 C91 C86 120.6(3) . . ?
C95 C94 C89 123.0(3) . . ?
C99 C94 C89 119.1(3) . . ?
C99 C94 C95 117.8(3) . . ?
O19 C95 C94 121.4(3) . . ?
O19 C95 C96 117.3(3) . . ?
C96 C95 C94 121.3(3) . . ?
C95 C96 C97 119.9(3) . . ?
C95 C96 C104 118.3(3) . . ?
C97 C96 C104 121.8(3) . . ?
C96 C97 C103 120.8(4) . . ?
C98 C97 C96 119.4(3) . . ?
C98 C97 C103 119.8(4) . . ?
C97 C98 C99 119.4(3) . . ?
C97 C98 C100 122.2(3) . . ?
C99 C98 C100 118.3(3) . . ?
C94 C99 C98 122.0(3) . . ?
C101 C100 C98 116.3(4) . . ?
C102 C101 C100 108.2(4) . . ?
C101 C102 C103 113.7(4) . . ?
C97 C103 C102 111.6(4) . . ?
C105 C104 C96 120.9(3) . . ?
C105 C104 C109 119.5(3) . . ?
C109 C104 C96 119.3(3) . . ?
C104 C105 C106 120.0(3) . . ?
C104 C105 C110 119.6(4) . . ?
C106 C105 C110 120.4(4) . . ?
C105 C106 C113 123.4(4) . . ?
C107 C106 C105 119.0(3) . . ?
C107 C106 C113 117.5(4) . . ?
C106 C107 C108 122.5(4) . . ?
C107 C108 C109 117.6(3) . . ?
C107 C108 C114 118.6(3) . . ?
C109 C108 C114 123.4(3) . . ?
O20 C109 C104 117.3(3) . . ?
O20 C109 C108 121.4(3) . . ?
C108 C109 C104 121.1(3) . . ?
C105 C110 C111 113.5(4) . . ?
C112 C111 C110 111.5(5) . . ?
C111 C112 C113 111.5(5) . . ?
C106 C113 C112 111.6(4) . . ?
C115 C114 C108 118.6(3) . . ?
C115 C114 C119 118.0(3) . . ?
C119 C114 C108 123.4(3) . . ?
C116 C115 C114 121.5(3) . . ?
O22 C116 C115 124.6(3) . . ?
O22 C116 C117 114.8(3) . . ?
C115 C116 C117 120.6(3) . . ?
C116 C117 C122 120.7(3) . . ?
C118 C117 C116 118.0(3) . . ?
C118 C117 C122 121.2(3) . . ?
C117 C118 C119 121.7(3) . . ?
O21 C119 C114 116.3(3) . . ?
O21 C119 C118 123.7(3) . . ?
C118 C119 C114 120.0(3) . . ?
C117 C122 C123 109.7(3) . . ?
C124 C123 C122 121.0(3) . . ?
C124 C123 C128 117.5(3) . . ?
C128 C123 C122 121.4(3) . . ?
C125 C124 C123 121.8(3) . . ?
O23 C125 C126 120.9(3) . . ?
C124 C125 O23 118.3(3) . . ?
C124 C125 C126 120.8(3) . . ?
C125 C126 C131 123.3(3) . . ?
C127 C126 C125 117.4(3) . . ?
C127 C126 C131 119.2(3) . . ?
C128 C127 C126 121.2(3) . . ?
O24 C128 C123 115.5(3) . . ?
O24 C128 C127 123.2(3) . . ?
C127 C128 C123 121.2(3) . . ?
C132 C131 C126 119.4(3) . . ?
C136 C131 C126 122.0(3) . . ?
C136 C131 C132 118.1(3) . . ?
C133 C132 C131 122.2(3) . . ?
C132 C133 C134 119.1(3) . . ?
C132 C133 C140 119.6(3) . . ?
C134 C133 C140 121.3(3) . . ?
C133 C134 C135 119.7(3) . . ?
C133 C134 C137 121.5(3) . . ?
C135 C134 C137 118.8(3) . . ?
C134 C135 C136 120.0(3) . . ?
C134 C135 C141 122.3(3) . . ?
C136 C135 C141 117.7(3) . . ?
O13 C136 C131 121.4(3) . . ?
O13 C136 C135 117.6(3) . . ?
C131 C136 C135 120.9(3) . . ?
C138 C137 C134 115.1(3) . . ?
C137 C138 C139 112.5(4) . . ?
C138 C139 C140 110.0(4) . . ?
C133 C140 C139 110.1(3) . . ?
C142 C141 C135 119.8(3) . . ?
C142 C141 C146 119.9(3) . . ?
C146 C141 C135 120.3(3) . . ?
O14 C142 C141 117.0(3) . . ?
O14 C142 C143 121.8(3) . . ?
C141 C142 C143 121.2(3) . . ?
C142 C143 C79 123.9(3) . . ?
C144 C143 C79 118.4(3) . . ?
C144 C143 C142 117.6(3) . . ?
C143 C144 C145 122.6(3) . . ?
C144 C145 C146 119.0(3) . . ?
C144 C145 C150 118.7(3) . . ?
C146 C145 C150 122.3(3) . . ?
C141 C146 C147 119.3(3) . . ?
C145 C146 C141 119.6(3) . . ?
C145 C146 C147 121.1(3) . . ?
C148 C147 C146 114.7(4) . . ?
C149 C148 C147 122.2(4) . . ?
C148 C149 C150 123.1(4) . . ?
C149 C150 C145 114.7(3) . . ?
N1 C75 C76 176.4(10) . . ?
N3 C153 C154 177.1(11) . . ?
C46A C47A C41 113.6(15) . . ?
C45A C46A C47A 122.3(17) . . ?
C46A C45A C44A 115.3(15) . . ?
C40 C44A C45A 114.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.507
