# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s1-btaallyl-butadiene
_audit_block_doi                 10.5517/ccdc.csd.cc2jsk30
_database_code_depnum_ccdc_archive 'CCDC 2347292'
loop_
_audit_author_name
_audit_author_address
'Krishanu Samanta'
;Dartmouth College
United States of America
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H92.03 N6 O18'
_chemical_formula_sum            'C106 H92.03 N6 O18'
_chemical_formula_weight         1737.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H51N3O9
_chemical_oxdiff_usercomment     S1-BTAallyl-Buta
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4561(7)
_cell_length_b                   21.9459(8)
_cell_length_c                   22.0092(6)
_cell_angle_alpha                60.305(3)
_cell_angle_beta                 83.030(3)
_cell_angle_gamma                74.276(4)
_cell_volume                     5837.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      52.7870
_cell_measurement_theta_min      3.4650
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66606
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -35.00   0.50   15.00    --  -47.40 -19.00 -30.00  176
  2  ω    -69.00  13.00   0.50   15.00    --  -47.40  77.00 -60.00  164
  3  ω    -51.00  10.00   0.50   15.00    --  -47.40  77.00-180.00  122
  4  ω    -31.00  21.00   0.50   15.00    --  -47.40  37.00-120.00  104
  5  ω    -62.00  17.00   0.50   15.00    --  -47.40  57.00 150.00  158
  6  ω    -47.00  16.00   0.50   15.00    --  -47.40  37.00 120.00  126
  7  ω     -7.00  70.00   0.50   15.00    --   47.40 -77.00 -30.00  154
  8  ω   -155.00-119.00   0.50   45.00    --  -91.75 -45.00 -90.00   72
  9  ω    -46.00 -20.00   0.50   45.00    --  -91.75  45.00  60.00   52
 10  ω    -47.00 -22.00   0.50   45.00    --  -91.75  45.00 -90.00   50
 11  ω    109.00 145.00   0.50   45.00    --  113.25  30.00  30.00   72
 12  ω     42.00  69.00   0.50   45.00    --  113.25 -61.00 120.00   54
 13  ω    133.00 173.00   0.50   45.00    --  113.25  77.00 120.00   80
 14  ω     42.00  67.00   0.50   45.00    --  113.25 -61.00-120.00   50
 15  ω     47.00  73.00   0.50   45.00    --  113.25 -94.00-120.00   52
 16  ω    107.00 177.00   0.50   45.00    --  113.25  15.00 -90.00  140
 17  ω     42.00  75.00   0.50   45.00    --  113.25 -85.00-164.52   66
 18  ω    145.00 178.00   0.50   45.00    --  113.25  45.00  90.00   66
 19  ω    101.00 177.00   0.50   45.00    --  113.25  15.00-150.00  152
 20  ω     73.00 104.00   0.50   45.00    --  113.25 -94.00 -60.00   62
 21  ω     57.00  85.00   0.50   45.00    --  113.25-125.00   0.00   56
 22  ω     42.00  67.00   0.50   45.00    --  113.25 -61.00  30.00   50
 23  ω     76.00 103.00   0.50   45.00    --  113.25 -94.00-120.00   54
 24  ω    108.00 144.00   0.50   45.00    --  113.25  15.00-180.00   72
 25  ω     43.00  78.00   0.50   45.00    --  113.25 -77.00 120.00   70
 26  ω     45.00  88.00   0.50   45.00    --  113.25-125.00 -30.00   86
 27  ω     49.00 100.00   0.50   45.00    --  113.25 -94.00  30.00  102
 28  ω     43.00 104.00   0.50   45.00    --  113.25 -94.00 120.00  122
 29  ω     66.00  93.00   0.50   45.00    --  113.25 -77.00-150.00   54
 30  ω    104.00 177.00   0.50   45.00    --  113.25  30.00  60.00  146
 31  ω     77.00 104.00   0.50   45.00    --  113.25 -94.00   0.00   54
 32  ω    116.00 142.00   0.50   45.00    --  113.25  45.00  90.00   52
 33  ω     79.00 104.00   0.50   45.00    --  113.25 -94.00-180.00   50
 34  ω     46.00  86.00   0.50   45.00    --  113.25 -94.00  60.00   80
 35  ω    101.00 173.00   0.50   45.00    --  113.25  45.00   0.00  144
 36  ω     42.00  68.00   0.50   45.00    --  113.25 -94.00-180.00   52
 37  ω     78.00 104.00   0.50   45.00    --  113.25 -94.00 150.00   52
 38  ω    101.00 168.00   0.50   45.00    --  113.25  30.00 -30.00  134
 39  ω     42.00  67.00   0.50   45.00    --  113.25 -61.00 150.00   50
 40  ω     47.00 104.00   0.50   45.00    --  113.25 -94.00 -90.00  114
 41  ω     44.00  69.00   0.50   45.00    --  113.25 -61.00-180.00   50
 42  ω    109.00 144.00   0.50   45.00    --  113.25  61.00-150.00   70
 43  ω    150.00 178.00   0.50   45.00    --  113.25  61.00-150.00   56
 44  ω     77.00 104.00   0.50   45.00    --  113.25 -94.00-150.00   54
 45  ω     75.00 104.00   0.50   45.00    --  113.25 -94.00  90.00   58
 46  ω     43.00  69.00   0.50   45.00    --  113.25 -61.00  60.00   52
 47  ω    102.00 151.00   0.50   45.00    --  113.25  15.00 150.00   98
 48  ω     42.00  67.00   0.50   45.00    --  113.25 -77.00   0.00   50
 49  ω     79.00 106.00   0.50   45.00    --  113.25 -85.00-164.52   54
 50  ω     43.00 104.00   0.50   45.00    --  113.25 -96.00 -17.80  122
 51  ω     79.00 104.00   0.50   45.00    --  113.25-125.00-150.00   50
 52  ω     47.00 105.00   0.50   45.00    --  113.25-105.00  89.49  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503847000
_diffrn_orient_matrix_UB_12      -0.0023831000
_diffrn_orient_matrix_UB_13      0.0666994000
_diffrn_orient_matrix_UB_21      -0.0697261000
_diffrn_orient_matrix_UB_22      -0.0393243000
_diffrn_orient_matrix_UB_23      -0.0052676000
_diffrn_orient_matrix_UB_31      0.0696968000
_diffrn_orient_matrix_UB_32      -0.0734412000
_diffrn_orient_matrix_UB_33      0.0449258000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8872
_reflns_number_total             16687
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         16687
_refine_ls_number_restraints     875
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.1498
_refine_ls_restrained_S_all      1.334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3900
_refine_ls_wR_factor_ref         0.4230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C0-C6
 2.6 with sigma of 0.02
 C2-C1
 2.6 with sigma of 0.02
 C033-C4
 2.6 with sigma of 0.02
 C6-C033
 1.54 with sigma of 0.02
 C2-C02V
 1.54 with sigma of 0.02
 C03A-C033 = C44-C03A = C44-C20 = C24-C20 = C24-C17 = C37-C17
 1.54 with sigma of 0.02
 C03A-C033
 1.54 with sigma of 0.02
 C37-C03C
 1.54 with sigma of 0.02
 C033-C44
 2.6 with sigma of 0.02
 C70B-C12
 1.5 with sigma of 0.02
 C44-C24
 2.6 with sigma of 0.02
 C24-C37
 2.6 with sigma of 0.02
 C17-C03C
 2.6 with sigma of 0.02
 C12-C11 = C15-C13
 1.54 with sigma of 0.02
 C70A-C15 = C70B-C12
 1.5 with sigma of 0.02
 C70B-C11
 2.6 with sigma of 0.02
 C13-C70A
 2.6 with sigma of 0.02
 C21-N00O
 2.6 with sigma of 0.02
 C41-C22
 2.6 with sigma of 0.02
 C28-C26 = C83-C77
 1.39 with sigma of 0.02
 C26-C1F = C83-C27
 1.5 with sigma of 0.02
 C28-C20
 1.5 with sigma of 0.02
 C28-C1F
 2.5 with sigma of 0.02
 C27-C77
 2.5 with sigma of 0.02
 C27-C02L
 2.4 with sigma of 0.02
 N01B-C83
 2.4 with sigma of 0.02
 C77-C1_$1
 1.5 with sigma of 0.02
 N00O-C7A
 2.45 with sigma of 0.02
 C70B-C12 \\sim C7B-C21
 with sigma of 0.02
 C03C-C8B \\sim C16-C02R
 with sigma of 0.02
 N00M-C0 \\sim N00M-C2
 with sigma of 0.02
 C5-C02A \\sim C10-C02A
 with sigma of 0.02
 C8-C01C \\sim C9-C01C
 with sigma of 0.02
 C035-C031 \\sim C3-C14
 with sigma of 0.02
 C3-C035 \\sim C14-C031
 with sigma of 0.02
 C70B-C12 \\sim C70A-C15
 with sigma of 0.02
 C15-C13 \\sim C12-C11
 with sigma of 0.02
 N00B-C13 \\sim N00B-C11
 with sigma of 0.02
 C7B-C21 \\sim C7A-C41
 with sigma of 0.02
 N00O-C22 \\sim N00O-C1B
 with sigma of 0.02
 C21-C1B \\sim C7A-C22
 with sigma of 0.02
 C7-C23 \\sim C1C-C1D
 with sigma of 0.02
 N00K-C7 \\sim N00K-C1C
 with sigma of 0.02
 C25-C23 \\sim C1E-C1D
 with sigma of 0.02
 C28-C26 \\sim C83-C77
 with sigma of 0.02
 C1F-C26 \\sim C83-C27
 with sigma of 0.02
 N01B-C1F \\sim N01B-C27
 with sigma of 0.02
 C28-C20 \\sim C28-C26 \\sim C26-C1F
 with sigma of 0.02
 C3-C035 \\sim C14-C031 \\sim C035-C031 \\sim C3-C14
 with sigma of 0.02
 C031-C021 \\sim C15A-C14
 with sigma of 0.02
 C1A-C19 \\sim C18-C16
 with sigma of 0.02
 C19-C02R \\sim C16-C02R
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C02V \\sim C0 \\sim C1 \\sim C4 \\sim C6 \\sim C2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C03C \\sim C37 \\sim C17 \\sim C24 \\sim C20 \\sim C44 \\sim C03A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13B \\sim C15B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C13B \\sim C15B \\sim C5 \\sim C8B \\sim C5B \\sim C9 \\sim C8 \\sim C13A \\sim
C15A \\sim C10 \\sim C8A \\sim C5A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C44 \\sim C20 \\sim C03A \\sim C24 \\sim C17 \\sim C37 \\sim C03C: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C11 \\sim C12 \\sim C70B \\sim C13 \\sim C15 \\sim C70A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C16 \\sim C18 \\sim C19 \\sim C1A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C22 \\sim C21 \\sim C7B \\sim C1B \\sim C7A \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O005 \\sim C7 \\sim C23 \\sim C25 \\sim C1C \\sim C1D \\sim C1E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C3 \\sim C035 \\sim C031: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C6 \\sim C4 \\sim C033: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C03A) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C03C) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 C02C, C02Y, C51, C27, C83, C7, C23, C25, C22, C21, C7B, C11, C12, C70B, C02V,
 C0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C6, C0, C2, C02V, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03A, C37, C44, C03A, C20, C24, C17, C37, C03C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C13B, C15B, C5, C8B, C5B, C8, C13A, C15A, C10, C8A, C5A, C14, C03C, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C12, C70B, C13, C15, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C18, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C21, C7B, C1B, C7A, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C23, C25, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H00D)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=1-FVAR(1)
 Sof(H00M)=Sof(C02V)=Sof(H02V)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=FVAR(1)
 Sof(C03C)=Sof(H03I)=Sof(H03J)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C13B)=
 Sof(H13B)=Sof(C15B)=Sof(H15B)=Sof(C5)=Sof(C8B)=Sof(C5B)=Sof(H5B)=Sof(C9)=1-
 FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C14)=Sof(H14)=Sof(C8)=Sof(C13A)=Sof(H13A)=
 Sof(C15A)=Sof(C10)=Sof(C8A)=Sof(H8A)=Sof(C5A)=Sof(H5A)=FVAR(2)
 Sof(H00A)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C12)=
 Sof(H12)=Sof(C70B)=Sof(H70A)=Sof(H70B)=Sof(C7A)=Sof(H7AA)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=1-FVAR(3)
 Sof(H00B)=Sof(H00O)=Sof(C21)=Sof(H21)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C13)=
 Sof(H13C)=Sof(H13D)=Sof(C15)=Sof(H15)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18A)=Sof(H18B)=1-FVAR(4)
 Sof(C19)=Sof(H19)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=FVAR(4)
 Sof(H00K)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=1-FVAR(5)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 FVAR(5)
 Sof(H01C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C83)=Sof(H83)=Sof(C77)=Sof(H77A)=
 Sof(H77B)=1-FVAR(6)
 Sof(H01B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C031(H031), C20(H20), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C02C(H02A,H02C), C11(H11A,H11B), C22(H22A,H22B), C7(H7A,H7B), C0(H0A,H0B),
 C035(H03E,H03F), C27(H27A,H27B), C03A(H03G,H03H), C03C(H03I,H03J), C4(H4A,H4B),
  C6(H6A,H6B), C2(H2A,H2B), C37(H37A,H37B), C17(H17A,H17B), C24(H24A,H24B),
 C44(H44A,H44B), C3(H3A,H3B), C13(H13C,H13D), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
 C26(H26A,H26B), C28(H28A,H28B), C1F(H1FA,H1FB)
6.c Aromatic/amide H refined with riding coordinates:
 N00B(H00A), N00B(H00B), N00K(H00K), N00M(H00D), N00M(H00M), N00O(H00O),
 C00Q(H00Q), C00U(H00U), C00W(H00W), C010(H010), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), N01B(H01C), N01B(H01B), C01G(H01G),
 C01H(H01H), C01I(H01I), C01M(H01M), C01N(H01N), C01O(H01O), C01T(H01T),
 C01V(H01V), C023(H023), C025(H025), C026(H026), C028(H028), C029(H029),
 C02B(H02B), C02D(H02D), C02E(H02E), C02G(H02G), C02P(H02P), C02T(H02T),
 C02V(H02V), C21(H21), C02X(H02X), C02Y(H02Y), C12(H12), C16(H16), C23(H23),
 C83(H83), C13B(H13B), C15B(H15B), C5B(H5B), C13A(H13A), C8A(H8A), C5A(H5A),
 C15(H15), C19(H19), C7A(H7AA), C1D(H1D)
6.d Fitted hexagon refined as free rotating group:
 C13B(C15B,C5,C8B,C5B,C9), C8(C13A,C15A,C10,C8A,C5A)
6.e X=CH2 refined with riding coordinates:
 C032(H03A,H03B), C034(H03C,H03D), C18(H18A,H18B), C70B(H70A,H70B), C7B(H7BA,
 H7BB), C51(H51A,H51B), C25(H25A,H25B), C1(H1A,H1B), C70A(H70C,H70D), C1A(H1AA,
 H1AB), C41(H41A,H41B), C1E(H1EA,H1EB), C77(H77A,H77B)
6.f Idealised tetrahedral OH refined as rotating group:
 O00C(H00C), O00E(H00E), O00H(H00H)
;
_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
O001 O 0.3889(4) 0.22384(18) 0.30240(18) 0.1164(15) Uani 1 1 d . . . . .
O002 O 0.8902(4) 0.4984(2) 0.68616(19) 0.1365(18) Uani 1 1 d . . . . .
O003 O 0.8578(4) 0.7229(2) 0.79269(19) 0.1418(19) Uani 1 1 d . . . . .
O004 O 0.6321(5) -0.1037(2) 0.5929(2) 0.150(2) Uani 1 1 d . . . . .
O005 O 0.4082(4) 0.3295(2) 0.5189(2) 0.1398(19) Uani 1 1 d . . . . .
O006 O 0.8909(5) 0.4783(3) 0.5824(2) 0.163(2) Uani 1 1 d . . . . .
O007 O 0.8657(4) -0.0650(2) 0.5519(2) 0.1333(17) Uani 1 1 d . . . . .
N008 N 0.3767(4) 0.3234(2) 0.1989(2) 0.1089(16) Uani 1 1 d . . . . .
O009 O 0.6550(4) 0.4736(3) 0.5603(3) 0.1421(18) Uani 1 1 d . . . . .
O00A O 0.6248(5) -0.1212(2) 0.5054(3) 0.168(2) Uani 1 1 d . . . . .
N00B N 0.8978(5) 0.4936(2) 0.7878(2) 0.134(2) Uani 1 1 d D . . . .
H00A H 0.903325 0.512678 0.813743 0.161 Uiso 0.477(18) 1 calc R U P A 2
H00B H 0.893073 0.518972 0.809380 0.161 Uiso 0.523(18) 1 calc R U P A 1
O00C O 0.5907(6) 0.5660(3) 0.4599(3) 0.157(2) Uani 1 1 d . . . . .
H00C H 0.575903 0.586550 0.484612 0.236 Uiso 1 1 calc R U . . .
C00D C 0.8731(5) 0.6098(3) 0.6848(2) 0.0924(16) Uani 1 1 d . . . . .
O00E O 0.8846(6) -0.0501(3) 0.4460(3) 0.177(3) Uani 1 1 d . . . . .
H00E H 0.866540 -0.088757 0.463679 0.266 Uiso 1 1 calc R U . . .
O00F O 0.8311(5) 0.5900(3) 0.5016(3) 0.171(2) Uani 1 1 d . . . . .
O00G O 0.6483(6) 0.5266(3) -0.0877(3) 0.176(3) Uani 1 1 d . . . . .
O00H O 0.8325(6) 0.6196(3) -0.0823(2) 0.164(2) Uani 1 1 d . . . . .
H00H H 0.874368 0.641197 -0.106729 0.246 Uiso 1 1 calc R U . . .
C00I C 0.3812(5) 0.2894(3) 0.2685(3) 0.0991(17) Uani 1 1 d . . . . .
C00J C 0.3748(5) 0.3335(3) 0.3034(3) 0.0942(16) Uani 1 1 d . . . . .
N00K N 0.4075(6) 0.2257(3) 0.5248(2) 0.143(2) Uani 1 1 d D . . . .
H00K H 0.417472 0.200891 0.502163 0.172 Uiso 0.315(17) 1 calc R U P B 2
O00L O 0.8639(6) 0.8260(3) 0.4688(2) 0.186(3) Uani 1 1 d . . . . .
N00M N 0.8448(5) 0.7317(3) 0.4633(2) 0.139(2) Uani 1 1 d D . . . .
H00D H 0.851251 0.684648 0.488514 0.167 Uiso 0.159(10) 1 calc R U P C 2
H00M H 0.838407 0.686920 0.486615 0.167 Uiso 0.841(10) 1 calc R U P C 1
O00N O 0.8875(5) 0.5281(3) -0.1016(2) 0.166(3) Uani 1 1 d . . . . .
N00O N 0.8592(5) 0.8258(3) 0.6955(3) 0.128(2) Uani 1 1 d D . . . .
H00O H 0.857797 0.848638 0.649469 0.154 Uiso 0.523(18) 1 calc R U P A 1
C00P C 0.6259(4) 0.1435(2) 0.4038(3) 0.0861(15) Uani 1 1 d . . . . .
C00Q C 0.8799(5) 0.4225(3) 0.2780(2) 0.1008(18) Uani 1 1 d . . . . .
H00Q H 0.878796 0.472573 0.253183 0.121 Uiso 1 1 calc R U . . .
C00R C 0.8814(4) 0.3861(3) 0.3517(3) 0.0881(15) Uani 1 1 d . . . . .
C00S C 0.6278(4) 0.2210(3) 0.3639(3) 0.0847(14) Uani 1 1 d . . . . .
C00T C 0.8802(5) 0.3870(3) 0.2417(2) 0.0959(17) Uani 1 1 d . . . . .
C00U C 0.8712(5) 0.6477(3) 0.7209(2) 0.0977(17) Uani 1 1 d . . . . .
H00U H 0.876709 0.622072 0.770445 0.117 Uiso 1 1 calc R U . . .
O00V O 0.3247(7) 0.5562(3) 0.1989(3) 0.211(4) Uani 1 1 d . . . . .
C00W C 0.6337(5) 0.2567(3) 0.2900(3) 0.1046(19) Uani 1 1 d . . . . .
H00W H 0.634309 0.230994 0.265568 0.125 Uiso 1 1 calc R U . . .
C00X C 0.8613(4) 0.7213(3) 0.6859(2) 0.0887(15) Uani 1 1 d . . . . .
C00Z C 0.8593(5) 0.7210(3) 0.5770(3) 0.0982(17) Uani 1 1 d . . . . .
C010 C 0.3861(5) 0.2969(3) 0.3751(3) 0.0973(17) Uani 1 1 d . . . . .
H010 H 0.396828 0.245715 0.399526 0.117 Uiso 1 1 calc R U . . .
C011 C 0.8697(6) 0.4931(4) 0.4718(3) 0.116(2) Uani 1 1 d . . . . .
C012 C 0.8814(4) 0.4239(3) 0.3925(3) 0.0930(16) Uani 1 1 d . . . . .
C013 C 0.8766(5) 0.4276(3) 0.1630(3) 0.0988(17) Uani 1 1 d . . . . .
C014 C 0.3821(5) 0.3336(3) 0.4126(3) 0.0966(17) Uani 1 1 d . . . . .
C015 C 0.8681(5) 0.6483(3) 0.6120(2) 0.0973(17) Uani 1 1 d . . . . .
H015 H 0.870926 0.623391 0.586422 0.117 Uiso 1 1 calc R U . . .
C016 C 0.8853(4) 0.3131(3) 0.3853(2) 0.0912(16) Uani 1 1 d . . . . .
H016 H 0.887732 0.287476 0.435014 0.109 Uiso 1 1 calc R U . . .
C017 C 0.6253(4) 0.2617(3) 0.3959(3) 0.0926(16) Uani 1 1 d . . . . .
H017 H 0.620283 0.239172 0.445397 0.111 Uiso 1 1 calc R U . . .
C018 C 0.8568(5) 0.7575(3) 0.6127(3) 0.1048(19) Uani 1 1 d . . . . .
H018 H 0.851876 0.808085 0.587541 0.126 Uiso 1 1 calc R U . . .
C019 C 0.6297(4) 0.3336(3) 0.3604(3) 0.0975(17) Uani 1 1 d . . . . .
C01A C 0.6610(6) 0.3408(3) 0.4650(3) 0.119(2) Uani 1 1 d . . . . .
H01A H 0.684383 0.289687 0.488119 0.143 Uiso 1 1 calc R U . . .
N01B N 0.3301(6) 0.5616(3) 0.2967(3) 0.158(3) Uani 1 1 d D . . . .
H01C H 0.313284 0.542578 0.340898 0.190 Uiso 0.659(13) 1 calc R U P D 2
H01B H 0.332844 0.538694 0.342724 0.190 Uiso 0.341(13) 1 calc R U P D 1
C01C C 0.6385(5) 0.3278(3) 0.2529(3) 0.0960(16) Uani 1 1 d D . . . .
C01D C 0.8657(7) 0.5043(4) 0.0181(3) 0.134(3) Uani 1 1 d . . . . .
C01E C 0.6274(5) 0.3737(3) 0.3980(3) 0.1005(17) Uani 1 1 d . . . . .
C01F C 0.8816(6) 0.0493(3) 0.4577(3) 0.115(2) Uani 1 1 d . . . . .
C01G C 0.9164(6) 0.3934(4) 0.1250(3) 0.120(2) Uani 1 1 d . . . . .
H01G H 0.948922 0.343620 0.148633 0.144 Uiso 1 1 calc R U . . .
C01H C 0.3667(5) 0.4077(3) 0.3767(3) 0.1008(18) Uani 1 1 d . . . . .
H01H H 0.365088 0.433291 0.401367 0.121 Uiso 1 1 calc R U . . .
C01I C 0.8844(5) 0.3132(3) 0.2771(3) 0.1005(18) Uani 1 1 d . . . . .
H01I H 0.886282 0.288322 0.251716 0.121 Uiso 1 1 calc R U . . .
C01J C 0.8882(5) 0.1963(3) 0.3876(3) 0.1000(17) Uani 1 1 d . . . . .
C01K C 0.6276(5) -0.0041(3) 0.4811(3) 0.0989(17) Uani 1 1 d . . . . .
C01L C 0.6274(6) -0.0825(3) 0.5278(4) 0.124(2) Uani 1 1 d . . . . .
C01M C 0.6374(5) 0.3656(3) 0.2878(3) 0.1038(18) Uani 1 1 d . . . . .
H01M H 0.642113 0.414412 0.261840 0.125 Uiso 1 1 calc R U . . .
C01N C 0.3602(5) 0.4080(3) 0.2686(3) 0.0983(17) Uani 1 1 d . . . . .
H01N H 0.355130 0.433237 0.219007 0.118 Uiso 1 1 calc R U . . .
C01O C 0.8428(6) 0.4993(3) 0.3636(3) 0.120(2) Uani 1 1 d . . . . .
H01O H 0.817858 0.526599 0.317042 0.145 Uiso 1 1 calc R U . . .
C01P C 0.8582(6) 0.7572(3) 0.7283(3) 0.124(2) Uani 1 1 d . . . . .
C01Q C 0.8622(6) 0.5253(4) 0.5203(4) 0.124(2) Uani 1 1 d . . . . .
O01R O 0.6954(8) 0.4150(4) -0.0708(3) 0.235(4) Uani 1 1 d . . . . .
C01S C 0.8858(4) 0.2759(3) 0.3504(2) 0.0864(14) Uani 1 1 d . . . . .
C01T C 0.6219(7) 0.1089(3) 0.4744(3) 0.137(3) Uani 1 1 d . . . . .
H01T H 0.619098 0.134641 0.499168 0.164 Uiso 1 1 calc R U . . .
C01U C 0.8879(6) 0.5293(3) 0.7202(3) 0.114(2) Uani 1 1 d . . . . .
C01V C 0.9054(6) 0.4222(3) 0.4982(3) 0.122(2) Uani 1 1 d . . . . .
H01V H 0.927913 0.394800 0.545359 0.147 Uiso 1 1 calc R U . . .
C01W C 0.8407(6) 0.5345(4) 0.4029(4) 0.127(2) Uani 1 1 d . . . . .
C01X C 0.6635(6) 0.3762(4) 0.5018(3) 0.124(2) Uani 1 1 d . . . . .
C01Y C 0.3530(5) 0.4463(3) 0.3031(3) 0.1025(18) Uani 1 1 d . . . . .
C01Z C 0.4017(6) 0.2980(3) 0.4877(3) 0.120(2) Uani 1 1 d . . . . .
C020 C 0.8773(6) -0.0284(4) 0.4916(4) 0.129(2) Uani 1 1 d . . . . .
C021 C 0.9100(6) 0.4302(5) 0.0519(3) 0.136(3) Uani 1 1 d D . . . .
C022 C 0.6253(5) 0.4527(3) 0.4683(3) 0.1091(19) Uani 1 1 d . . . . .
C023 C 0.9114(6) 0.3869(3) 0.4609(3) 0.125(2) Uani 1 1 d . . . . .
H023 H 0.936737 0.335988 0.482698 0.150 Uiso 1 1 calc R U . . .
C024 C 0.8718(6) 0.0854(4) 0.4956(3) 0.135(3) Uani 1 1 d . . . . .
C025 C 0.5905(5) 0.4481(3) 0.3668(3) 0.113(2) Uani 1 1 d . . . . .
H025 H 0.563662 0.473618 0.320923 0.135 Uiso 1 1 calc R U . . .
C026 C 0.8333(7) 0.4997(4) 0.1274(3) 0.151(3) Uani 1 1 d . . . . .
H026 H 0.806829 0.524579 0.153005 0.181 Uiso 1 1 calc R U . . .
C027 C 0.8541(7) 0.7637(3) 0.4989(3) 0.144(3) Uani 1 1 d . . . . .
C028 C 0.6218(6) 0.0359(3) 0.5111(3) 0.132(3) Uani 1 1 d . . . . .
H028 H 0.617387 0.013623 0.560600 0.159 Uiso 1 1 calc R U . . .
C029 C 0.8977(6) 0.1579(3) 0.3542(3) 0.132(3) Uani 1 1 d . . . . .
H029 H 0.904756 0.181586 0.304832 0.158 Uiso 1 1 calc R U . . .
C02A C 0.6688(8) 0.4639(5) -0.0504(4) 0.163(4) Uani 1 1 d D . . . .
C02B C 0.6268(8) 0.1028(3) 0.3734(3) 0.158(4) Uani 1 1 d . . . . .
H02B H 0.625927 0.125516 0.323749 0.189 Uiso 1 1 calc R U . . .
C02C C 0.3840(8) 0.2832(4) 0.1604(3) 0.147(3) Uani 1 1 d . . . . .
H02A H 0.356204 0.240883 0.188609 0.176 Uiso 1 1 calc R U . . .
H02C H 0.346654 0.314791 0.116015 0.176 Uiso 1 1 calc R U . . .
C02D C 0.8976(7) 0.0852(3) 0.3882(3) 0.143(3) Uani 1 1 d . . . . .
H02D H 0.908949 0.059960 0.362210 0.172 Uiso 1 1 calc R U . . .
C02E C 0.8267(8) 0.5376(4) 0.0553(3) 0.169(4) Uani 1 1 d . . . . .
H02E H 0.794370 0.587396 0.032149 0.203 Uiso 1 1 calc R U . . .
C02G C 0.8745(6) 0.1608(3) 0.4595(3) 0.125(2) Uani 1 1 d . . . . .
H02G H 0.866845 0.186234 0.485045 0.150 Uiso 1 1 calc R U . . .
C11 C 0.8985(19) 0.4177(9) 0.8153(15) 0.178(9) Uani 0.477(18) 1 d D U P A 2
H11A H 0.898644 0.405637 0.777519 0.214 Uiso 0.477(18) 1 calc R U P A 2
H11B H 0.844010 0.404208 0.846763 0.214 Uiso 0.477(18) 1 calc R U P A 2
C02K C 0.6249(7) 0.4970(4) 0.4999(4) 0.132(3) Uani 1 1 d . . . . .
C02L C 0.3373(8) 0.5258(3) 0.2629(4) 0.158(4) Uani 1 1 d D . . . .
C02M C 0.8638(8) 0.5489(4) -0.0623(4) 0.148(3) Uani 1 1 d . . . . .
C22 C 0.8666(18) 0.862(5) 0.738(5) 0.189(6) Uani 0.477(18) 1 d D U P A 2
H22A H 0.905062 0.826495 0.780713 0.226 Uiso 0.477(18) 1 calc R U P A 2
H22B H 0.900633 0.901208 0.709750 0.226 Uiso 0.477(18) 1 calc R U P A 2
C02P C 0.5923(6) 0.4847(3) 0.4012(4) 0.124(2) Uani 1 1 d . . . . .
H02P H 0.569262 0.535871 0.377106 0.149 Uiso 1 1 calc R U . . .
C7 C 0.398(3) 0.188(3) 0.6012(9) 0.199(9) Uani 0.315(17) 1 d D U P B 2
H7A H 0.380506 0.221909 0.619952 0.238 Uiso 0.315(17) 1 calc R U P B 2
H7B H 0.348486 0.159486 0.615136 0.238 Uiso 0.315(17) 1 calc R U P B 2
C02R C 0.6289(7) 0.0297(3) 0.4110(3) 0.140(3) Uani 1 1 d D . . . .
C02T C 0.7052(9) 0.3340(5) 0.5745(4) 0.179(4) Uani 1 1 d . . . . .
H02T H 0.701041 0.361096 0.598033 0.215 Uiso 1 1 calc R U . . .
C02V C 0.9520(13) 0.7644(7) 0.3593(5) 0.218(6) Uani 0.841(10) 1 d D U P C 1
H02V H 0.997310 0.720300 0.368421 0.262 Uiso 0.841(10) 1 calc R U P C 1
C21 C 0.7881(17) 0.9164(11) 0.7421(12) 0.199(6) Uani 0.523(18) 1 d D U P A 1
H21 H 0.790983 0.954432 0.750332 0.239 Uiso 0.523(18) 1 calc R U P A 1
C02X C 0.8501(10) 0.0539(5) 0.5732(4) 0.203(5) Uani 1 1 d . . . . .
H02X H 0.816329 0.016841 0.592641 0.244 Uiso 1 1 calc R U . . .
C02Y C 0.4850(11) 0.2584(6) 0.1450(5) 0.193(5) Uani 1 1 d . . . . .
H02Y H 0.519463 0.294949 0.121302 0.232 Uiso 1 1 calc R U . . .
C12 C 0.994(2) 0.3832(14) 0.8551(11) 0.209(10) Uani 0.477(18) 1 d D U P A 2
H12 H 1.004722 0.392880 0.890953 0.250 Uiso 0.477(18) 1 calc R U P A 2
C0 C 0.826(9) 0.761(3) 0.3895(17) 0.196(14) Uani 0.159(10) 1 d D U P C 2
H0A H 0.844280 0.807994 0.364728 0.236 Uiso 0.159(10) 1 calc R U P C 2
H0B H 0.755013 0.772913 0.383805 0.236 Uiso 0.159(10) 1 calc R U P C 2
C031 C 0.9422(11) 0.3809(6) 0.0163(5) 0.222(5) Uani 1 1 d D U . . .
H031 H 0.944776 0.408854 -0.035830 0.266 Uiso 1 1 calc R U . E 1
C032 C 0.7446(11) 0.2684(5) 0.6082(5) 0.238(7) Uani 1 1 d . . . . .
H03A H 0.751184 0.238200 0.587768 0.285 Uiso 1 1 calc R U . . .
H03B H 0.768108 0.248573 0.654359 0.285 Uiso 1 1 calc R U . . .
C033 C 0.7966(10) 0.6163(5) 0.3676(4) 0.197(5) Uani 1 1 d D U . . .
C034 C 0.8708(13) 0.0710(5) 0.6112(4) 0.266(8) Uani 1 1 d . . . . .
H03C H 0.904610 0.107869 0.594167 0.320 Uiso 1 1 calc R U . . .
H03D H 0.853998 0.048069 0.659069 0.320 Uiso 1 1 calc R U . . .
C035 C 1.0116(12) 0.3091(6) 0.0471(6) 0.248(5) Uani 1 1 d D U . . .
H03E H 1.061754 0.305310 0.076507 0.297 Uiso 1 1 calc R U . F 1
H03F H 1.041422 0.294969 0.011558 0.297 Uiso 1 1 calc R U . F 1
C16 C 0.615(3) -0.0060(14) 0.3671(14) 0.225(14) Uani 0.52(2) 1 d D U P G 2
H16 H 0.643726 -0.056078 0.384828 0.270 Uiso 0.52(2) 1 calc R U P G 2
C23 C 0.492(3) 0.1404(17) 0.6252(15) 0.204(7) Uani 0.315(17) 1 d D U P B 2
H23 H 0.525212 0.150887 0.582306 0.245 Uiso 0.315(17) 1 calc R U P B 2
C27 C 0.3496(18) 0.6328(10) 0.262(2) 0.37(2) Uani 0.659(13) 1 d D U P D 2
H27A H 0.389686 0.637060 0.292252 0.439 Uiso 0.659(13) 1 calc R U P D 2
H27B H 0.384445 0.641063 0.217792 0.439 Uiso 0.659(13) 1 calc R U P D 2
C03A C 0.7439(17) 0.6549(7) 0.2989(7) 0.395(13) Uani 1 1 d D U . . .
H03G H 0.789583 0.677141 0.262179 0.474 Uiso 1 1 calc R U . . .
H03H H 0.692509 0.695184 0.299007 0.474 Uiso 1 1 calc R U . . .
C18 C 0.567(3) 0.0277(13) 0.3086(10) 0.246(15) Uani 0.52(2) 1 d D U P G 2
H18A H 0.536604 0.077905 0.289149 0.296 Uiso 0.52(2) 1 calc R U P G 2
H18B H 0.561379 0.002239 0.285170 0.296 Uiso 0.52(2) 1 calc R U P G 2
C03C C 0.5725(16) 0.5614(7) 0.0302(7) 0.272(10) Uani 0.692(9) 1 d D U P H 2
H03I H 0.624146 0.580815 -0.001548 0.326 Uiso 0.692(9) 1 calc R U P H 2
H03J H 0.517599 0.574817 -0.000546 0.326 Uiso 0.692(9) 1 calc R U P H 2
C83 C 0.2582(19) 0.6852(9) 0.2469(10) 0.255(13) Uani 0.659(13) 1 d D U P D 2
H83 H 0.259082 0.734770 0.220279 0.306 Uiso 0.659(13) 1 calc R U P D 2
C70B C 1.071(3) 0.335(2) 0.837(2) 0.30(2) Uani 0.477(18) 1 d D U P A 2
H70A H 1.060018 0.325575 0.801510 0.364 Uiso 0.477(18) 1 calc R U P A 2
H70B H 1.130434 0.313419 0.861963 0.364 Uiso 0.477(18) 1 calc R U P A 2
C7B C 0.705(2) 0.8957(12) 0.7368(14) 0.191(5) Uani 0.523(18) 1 d D U P A 1
H7BA H 0.712378 0.856215 0.728362 0.229 Uiso 0.523(18) 1 calc R U P A 1
H7BB H 0.642974 0.921441 0.741679 0.229 Uiso 0.523(18) 1 calc R U P A 1
C51 C 0.5286(12) 0.1995(7) 0.1582(8) 0.258(7) Uani 1 1 d . . . . .
H51A H 0.498400 0.160407 0.181924 0.309 Uiso 1 1 calc R U . . .
H51B H 0.593981 0.191000 0.145187 0.309 Uiso 1 1 calc R U . . .
C25 C 0.557(4) 0.0938(19) 0.669(2) 0.239(10) Uani 0.315(17) 1 d D U P B 2
H25A H 0.543369 0.073320 0.717738 0.287 Uiso 0.315(17) 1 calc R U P B 2
H25B H 0.619045 0.079010 0.654016 0.287 Uiso 0.315(17) 1 calc R U P B 2
C1 C 0.9744(18) 0.8305(13) 0.3210(14) 0.377(15) Uani 0.841(10) 1 d D U P C 1
H1A H 0.927233 0.873539 0.312904 0.452 Uiso 0.841(10) 1 calc R U P C 1
H1B H 1.036989 0.833077 0.302524 0.452 Uiso 0.841(10) 1 calc R U P C 1
C4 C 0.868(4) 0.722(2) 0.352(2) 0.183(8) Uani 0.159(10) 1 d D U P C 2
H4A H 0.832541 0.749857 0.306295 0.219 Uiso 0.159(10) 1 calc R U P C 2
H4B H 0.933676 0.729529 0.340713 0.219 Uiso 0.159(10) 1 calc R U P C 2
C6 C 0.879(3) 0.649(2) 0.370(2) 0.183(8) Uani 0.159(10) 1 d D U P C 2
H6A H 0.903913 0.620106 0.419157 0.220 Uiso 0.159(10) 1 calc R U P C 2
H6B H 0.930972 0.638001 0.341085 0.220 Uiso 0.159(10) 1 calc R U P C 2
C2 C 0.8445(15) 0.7670(8) 0.3875(5) 0.205(7) Uani 0.841(10) 1 d D U P C 1
H2A H 0.807335 0.818018 0.368433 0.246 Uiso 0.841(10) 1 calc R U P C 1
H2B H 0.813125 0.742601 0.371400 0.246 Uiso 0.841(10) 1 calc R U P C 1
C37 C 0.5398(19) 0.6090(13) 0.0658(12) 0.362(12) Uani 0.692(9) 1 d D U P H 2
H37A H 0.490805 0.652166 0.034673 0.434 Uiso 0.692(9) 1 calc R U P H 2
H37B H 0.506779 0.581603 0.109308 0.434 Uiso 0.692(9) 1 calc R U P H 2
C17 C 0.613(2) 0.6358(16) 0.0852(14) 0.497(14) Uani 1 1 d D U . . .
H17A H 0.600376 0.688711 0.053746 0.597 Uiso 1 1 calc R U . H 2
H17B H 0.677183 0.613948 0.074022 0.597 Uiso 1 1 calc R U . H 2
C20 C 0.5999(18) 0.632(2) 0.2283(18) 0.553(16) Uani 1 1 d D U . . .
H20 H 0.589521 0.685891 0.203425 0.663 Uiso 1 1 calc R U . D 1
C24 C 0.617(3) 0.6218(19) 0.1626(15) 0.536(16) Uani 1 1 d D U . . .
H24A H 0.602192 0.573919 0.185312 0.643 Uiso 1 1 calc R U . . .
H24B H 0.688471 0.609407 0.165698 0.643 Uiso 1 1 calc R U . . .
C44 C 0.695(2) 0.6129(16) 0.2733(13) 0.499(14) Uani 1 1 d D U . . .
H44A H 0.747289 0.594941 0.248612 0.599 Uiso 1 1 calc R U . . .
H44B H 0.687352 0.569314 0.317583 0.599 Uiso 1 1 calc R U . . .
C3 C 0.9327(19) 0.2665(15) 0.0917(15) 0.228(7) Uani 0.308(9) 1 d D U P H 1
H3A H 0.932458 0.224631 0.085983 0.274 Uiso 0.308(9) 1 calc R U P H 1
H3B H 0.931650 0.253744 0.141703 0.274 Uiso 0.308(9) 1 calc R U P H 1
C14 C 0.8580(19) 0.3380(15) 0.0441(15) 0.223(7) Uani 0.308(9) 1 d D U P H 1
H14 H 0.845865 0.331300 0.004326 0.268 Uiso 0.308(9) 1 calc R U P H 1
C13B C 0.6894(10) 0.3276(5) 0.1411(5) 0.128(5) Uani 0.692(9) 1 d G U P H 2
H13B H 0.716595 0.277099 0.167844 0.153 Uiso 0.692(9) 1 calc R U P H 2
C15B C 0.6948(9) 0.3618(6) 0.0685(5) 0.137(4) Uani 0.692(9) 1 d G U P H 2
H15B H 0.725578 0.334654 0.045740 0.164 Uiso 0.692(9) 1 calc R U P H 2
C5 C 0.6550(10) 0.4356(6) 0.0294(3) 0.133(4) Uani 0.692(9) 1 d DG U P H 2
C8B C 0.6099(12) 0.4753(5) 0.0627(6) 0.146(5) Uani 0.692(9) 1 d DG U P H 2
C5B C 0.6046(13) 0.4411(8) 0.1353(6) 0.126(4) Uani 0.692(9) 1 d G U P H 2
H5B H 0.573735 0.468248 0.158070 0.151 Uiso 0.692(9) 1 calc R U P H 2
C9 C 0.6443(12) 0.3673(8) 0.1744(3) 0.115(5) Uani 0.692(9) 1 d DG U P H 2
C8 C 0.658(3) 0.3586(19) 0.1733(7) 0.118(9) Uani 0.308(9) 1 d DG U P H 1
C13A C 0.731(2) 0.3252(14) 0.1448(10) 0.122(7) Uani 0.308(9) 1 d G U P H 1
H13A H 0.771008 0.278929 0.174262 0.147 Uiso 0.308(9) 1 calc R U P H 1
C15A C 0.7472(18) 0.3597(16) 0.0732(11) 0.139(6) Uani 0.308(9) 1 d DG U P H 1
C10 C 0.689(2) 0.4275(17) 0.0301(6) 0.154(10) Uani 0.308(9) 1 d DG U P H 1
C8A C 0.616(3) 0.4608(15) 0.0586(13) 0.148(8) Uani 0.308(9) 1 d G U P H 1
H8A H 0.576170 0.507121 0.029185 0.177 Uiso 0.308(9) 1 calc R U P H 1
C5A C 0.600(3) 0.426(2) 0.1302(14) 0.140(10) Uani 0.308(9) 1 d G U P H 1
H5A H 0.549609 0.449126 0.149699 0.168 Uiso 0.308(9) 1 calc R U P H 1
C13 C 0.9162(15) 0.4145(5) 0.8316(10) 0.145(6) Uani 0.523(18) 1 d D U P A 1
H13C H 0.868315 0.396202 0.820939 0.174 Uiso 0.523(18) 1 calc R U P A 1
H13D H 0.911712 0.401182 0.881764 0.174 Uiso 0.523(18) 1 calc R U P A 1
C15 C 1.0171(17) 0.3823(10) 0.8153(10) 0.204(8) Uani 0.523(18) 1 d D U P A 1
H15 H 1.029081 0.378770 0.773597 0.245 Uiso 0.523(18) 1 calc R U P A 1
C70A C 1.0950(18) 0.357(2) 0.8652(17) 0.260(14) Uani 0.523(18) 1 d D U P A 1
H70C H 1.082178 0.360718 0.906702 0.311 Uiso 0.523(18) 1 calc R U P A 1
H70D H 1.158475 0.336633 0.856062 0.311 Uiso 0.523(18) 1 calc R U P A 1
C19 C 0.675(4) -0.0156(18) 0.3722(17) 0.249(17) Uani 0.48(2) 1 d D U P G 1
H19 H 0.676460 -0.065620 0.396449 0.299 Uiso 0.48(2) 1 calc R U P G 1
C1A C 0.712(3) 0.0097(13) 0.3099(12) 0.29(2) Uani 0.48(2) 1 d D U P G 1
H1AA H 0.712518 0.059390 0.283655 0.349 Uiso 0.48(2) 1 calc R U P G 1
H1AB H 0.738463 -0.021642 0.290669 0.349 Uiso 0.48(2) 1 calc R U P G 1
C1B C 0.863(2) 0.868(4) 0.733(4) 0.189(6) Uani 0.523(18) 1 d D U P A 1
H1BA H 0.888612 0.831318 0.779944 0.226 Uiso 0.523(18) 1 calc R U P A 1
H1BB H 0.912569 0.894948 0.708375 0.226 Uiso 0.523(18) 1 calc R U P A 1
C7A C 0.778(2) 0.8915(12) 0.7554(13) 0.187(5) Uani 0.477(18) 1 d D U P A 2
H7AA H 0.779008 0.889784 0.799342 0.225 Uiso 0.477(18) 1 calc R U P A 2
C41 C 0.684(2) 0.9239(14) 0.7227(19) 0.206(7) Uani 0.477(18) 1 d D U P A 2
H41A H 0.675127 0.928411 0.678551 0.248 Uiso 0.477(18) 1 calc R U P A 2
H41B H 0.631719 0.940844 0.745307 0.248 Uiso 0.477(18) 1 calc R U P A 2
C1C C 0.4431(17) 0.1850(12) 0.5980(5) 0.187(7) Uani 0.685(17) 1 d D U P B 1
H1CA H 0.398942 0.206499 0.624242 0.224 Uiso 0.685(17) 1 calc R U P B 1
H1CB H 0.436319 0.134992 0.617485 0.224 Uiso 0.685(17) 1 calc R U P B 1
C1D C 0.5403(16) 0.1800(7) 0.6139(6) 0.197(7) Uani 0.685(17) 1 d D U P B 1
H1D H 0.556634 0.223704 0.601961 0.236 Uiso 0.685(17) 1 calc R U P B 1
C1E C 0.6050(18) 0.1218(10) 0.6425(8) 0.234(8) Uani 0.685(17) 1 d D U P B 1
H1EA H 0.591398 0.077010 0.655223 0.281 Uiso 0.685(17) 1 calc R U P B 1
H1EB H 0.667072 0.122942 0.651244 0.281 Uiso 0.685(17) 1 calc R U P B 1
C26 C 0.406(2) 0.6635(15) 0.2461(16) 0.193(14) Uani 0.341(13) 1 d D U P D 1
H26A H 0.391372 0.713667 0.206722 0.232 Uiso 0.341(13) 1 calc R U P D 1
H26B H 0.414893 0.667338 0.287871 0.232 Uiso 0.341(13) 1 calc R U P D 1
C77 C 0.1690(17) 0.6698(7) 0.2680(8) 0.202(10) Uani 0.659(13) 1 d D U P D 2
H77A H 0.164512 0.620950 0.294714 0.242 Uiso 0.659(13) 1 calc R U P D 2
H77B H 0.112531 0.708046 0.255634 0.242 Uiso 0.659(13) 1 calc R U P D 2
C28 C 0.4976(18) 0.630(3) 0.232(4) 0.38(4) Uani 0.341(13) 1 d D U P D 1
H28A H 0.486864 0.635860 0.185994 0.455 Uiso 0.341(13) 1 calc R U P D 1
H28B H 0.501166 0.578462 0.265523 0.455 Uiso 0.341(13) 1 calc R U P D 1
C1F C 0.3173(16) 0.6402(6) 0.2578(9) 0.109(8) Uani 0.341(13) 1 d D U P D 1
H1FA H 0.286943 0.659019 0.211852 0.131 Uiso 0.341(13) 1 calc R U P D 1
H1FB H 0.272677 0.661841 0.283633 0.131 Uiso 0.341(13) 1 calc R U P D 1


_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
O001 C00I 1.228(6) . ?
O002 C01U 1.226(7) . ?
O003 C01P 1.232(6) . ?
O004 C01L 1.274(8) . ?
O005 C01Z 1.215(7) . ?
O006 C01Q 1.270(9) . ?
O007 C020 1.182(8) . ?
N008 C00I 1.331(7) . ?
N008 C02C 1.476(8) . ?
O009 C02K 1.250(9) . ?
O00A C01L 1.182(8) . ?
N00B H00A 0.8800 . ?
N00B H00B 0.8800 . ?
N00B C01U 1.298(7) . ?
N00B C11 1.460(16) . ?
N00B C13 1.471(11) . ?
O00C H00C 0.8400 . ?
O00C C02K 1.301(9) . ?
C00D C00U 1.399(7) . ?
C00D C015 1.393(7) . ?
C00D C01U 1.499(7) . ?
O00E H00E 0.8400 . ?
O00E C020 1.293(9) . ?
O00F C01Q 1.229(8) . ?
O00G C02A 1.173(10) . ?
O00H H00H 0.8400 . ?
O00H C02M 1.339(10) . ?
C00I C00J 1.487(8) . ?
C00J C010 1.376(7) . ?
C00J C01N 1.384(7) . ?
N00K H00K 0.8800 . ?
N00K C01Z 1.360(8) . ?
N00K C7 1.470(18) . ?
N00K C1C 1.478(11) . ?
O00L C027 1.230(8) . ?
N00M H00D 0.8800 . ?
N00M H00M 0.8800 . ?
N00M C027 1.324(9) . ?
N00M C0 1.45(2) . ?
N00M C2 1.449(10) . ?
O00N C02M 1.145(9) . ?
N00O H00O 0.8800 . ?
N00O C01P 1.312(7) . ?
N00O C22 1.524(15) . ?
N00O C1B 1.520(14) . ?
C00P C00S 1.485(7) . ?
C00P C01T 1.352(8) . ?
C00P C02B 1.352(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.410(7) . ?
C00Q C00T 1.362(7) . ?
C00R C012 1.493(8) . ?
C00R C016 1.380(7) . ?
C00S C00W 1.416(7) . ?
C00S C017 1.379(7) . ?
C00T C013 1.506(7) . ?
C00T C01I 1.394(7) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.376(7) . ?
O00V C02L 1.236(8) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.376(7) . ?
C00X C018 1.401(7) . ?
C00X C01P 1.480(8) . ?
C00Z C015 1.361(7) . ?
C00Z C018 1.364(8) . ?
C00Z C027 1.494(8) . ?
C010 H010 0.9500 . ?
C010 C014 1.400(7) . ?
C011 C01Q 1.524(9) . ?
C011 C01V 1.330(9) . ?
C011 C01W 1.372(9) . ?
C012 C01O 1.413(8) . ?
C012 C023 1.367(8) . ?
C013 C01G 1.367(9) . ?
C013 C026 1.365(9) . ?
C014 C01H 1.375(7) . ?
C014 C01Z 1.462(8) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01S 1.369(7) . ?
C017 H017 0.9500 . ?
C017 C019 1.387(7) . ?
C018 H018 0.9500 . ?
C019 C01E 1.468(8) . ?
C019 C01M 1.397(8) . ?
C01A H01A 0.9500 . ?
C01A C01E 1.365(9) . ?
C01A C01X 1.379(9) . ?
N01B H01C 0.8800 . ?
N01B H01B 0.8800 . ?
N01B C02L 1.303(9) . ?
N01B C27 1.453(17) . ?
N01B C1F 1.464(12) . ?
C01C C01M 1.377(8) . ?
C01C C9 1.504(8) . ?
C01C C8 1.554(13) . ?
C01D C021 1.400(10) . ?
C01D C02E 1.334(11) . ?
C01D C02M 1.540(10) . ?
C01E C025 1.388(8) . ?
C01F C020 1.501(9) . ?
C01F C024 1.381(10) . ?
C01F C02D 1.354(9) . ?
C01G H01G 0.9500 . ?
C01G C021 1.399(9) . ?
C01H H01H 0.9500 . ?
C01H C01Y 1.417(8) . ?
C01I H01I 0.9500 . ?
C01I C01S 1.402(7) . ?
C01J C01S 1.510(7) . ?
C01J C029 1.340(9) . ?
C01J C02G 1.392(8) . ?
C01K C01L 1.506(8) . ?
C01K C028 1.316(8) . ?
C01K C02R 1.342(8) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01Y 1.363(8) . ?
C01O H01O 0.9500 . ?
C01O C01W 1.411(9) . ?
O01R C02A 1.309(11) . ?
C01T H01T 0.9500 . ?
C01T C028 1.393(8) . ?
C01V H01V 0.9500 . ?
C01V C023 1.363(8) . ?
C01W C033 1.534(11) . ?
C01X C022 1.427(9) . ?
C01X C02T 1.499(11) . ?
C01Y C02L 1.477(8) . ?
C021 C031 1.573(12) . ?
C022 C02K 1.448(9) . ?
C022 C02P 1.364(9) . ?
C023 H023 0.9500 . ?
C024 C02G 1.447(9) . ?
C024 C02X 1.520(10) . ?
C025 H025 0.9500 . ?
C025 C02P 1.356(8) . ?
C026 H026 0.9500 . ?
C026 C02E 1.380(9) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02D 1.387(9) . ?
C02A C5 1.552(10) . ?
C02A C10 1.570(15) . ?
C02B H02B 0.9500 . ?
C02B C02R 1.387(8) . ?
C02C H02A 0.9900 . ?
C02C H02C 0.9900 . ?
C02C C02Y 1.473(14) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02G H02G 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C7A 1.37(2) . ?
C02P H02P 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C23 1.45(3) . ?
C02R C16 1.571(16) . ?
C02R C19 1.584(19) . ?
C02T H02T 0.9500 . ?
C02T C032 1.244(12) . ?
C02V H02V 0.9500 . ?
C02V C1 1.38(2) . ?
C02V C2 1.599(17) . ?
C21 H21 0.9500 . ?
C21 C7B 1.427(17) . ?
C21 C1B 1.37(2) . ?
C02X H02X 0.9500 . ?
C02X C034 1.166(15) . ?
C02Y H02Y 0.9500 . ?
C02Y C51 1.177(13) . ?
C12 H12 0.9500 . ?
C12 C70B 1.466(12) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C4 1.46(7) . ?
C031 H031 1.0000 . ?
C031 C035 1.482(13) . ?
C031 C14 1.62(2) . ?
C032 H03A 0.9500 . ?
C032 H03B 0.9500 . ?
C033 C03A 1.499(12) . ?
C033 C6 1.57(2) . ?
C034 H03C 0.9500 . ?
C034 H03D 0.9500 . ?
C035 H03E 0.9900 . ?
C035 H03F 0.9900 . ?
C035 C3 1.59(2) . ?
C16 H16 0.9500 . ?
C16 C18 1.30(3) . ?
C23 H23 0.9500 . ?
C23 C25 1.25(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C83 1.444(12) . ?
C03A H03G 0.9900 . ?
C03A H03H 0.9900 . ?
C03A C44 1.627(16) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C03C H03I 0.9900 . ?
C03C H03J 0.9900 . ?
C03C C37 1.543(17) . ?
C03C C8B 1.604(15) . ?
C83 H83 0.9500 . ?
C83 C77 1.387(12) . ?
C70B H70A 0.9500 . ?
C70B H70B 0.9500 . ?
C7B H7BA 0.9500 . ?
C7B H7BB 0.9500 . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C6 1.41(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C17 1.526(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C24 1.582(18) . ?
C20 H20 1.0000 . ?
C20 C24 1.553(19) . ?
C20 C44 1.622(18) . ?
C20 C28 1.481(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C14 1.57(2) . ?
C14 H14 1.0000 . ?
C14 C15A 1.69(2) . ?
C13B H13B 0.9500 . ?
C13B C15B 1.3900 . ?
C13B C9 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C5 1.3900 . ?
C5 C8B 1.3900 . ?
C8B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C9 1.3900 . ?
C8 C13A 1.3900 . ?
C8 C5A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C15A 1.3900 . ?
C15A C10 1.3900 . ?
C10 C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C15 1.524(15) . ?
C15 H15 0.9500 . ?
C15 C70A 1.463(13) . ?
C70A H70C 0.9500 . ?
C70A H70D 0.9500 . ?
C19 H19 0.9500 . ?
C19 C1A 1.30(3) . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C7A H7AA 0.9500 . ?
C7A C41 1.438(16) . ?
C41 H41A 0.9500 . ?
C41 H41B 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.45(2) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.264(18) . ?
C1E H1EA 0.9500 . ?
C1E H1EB 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C28 1.407(13) . ?
C26 C1F 1.455(13) . ?
C77 H77A 0.9500 . ?
C77 H77B 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?

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
C00I N008 C02C 121.1(5) . . ?
C01U N00B H00A 124.3 . . ?
C01U N00B H00B 117.0 . . ?
C01U N00B C11 111.3(13) . . ?
C01U N00B C13 125.9(10) . . ?
C11 N00B H00A 124.3 . . ?
C13 N00B H00B 117.0 . . ?
C02K O00C H00C 109.5 . . ?
C00U C00D C01U 123.3(4) . . ?
C015 C00D C00U 118.2(4) . . ?
C015 C00D C01U 118.3(5) . . ?
C020 O00E H00E 109.5 . . ?
C02M O00H H00H 109.5 . . ?
O001 C00I N008 120.7(5) . . ?
O001 C00I C00J 121.4(5) . . ?
N008 C00I C00J 117.8(4) . . ?
C010 C00J C00I 117.1(4) . . ?
C010 C00J C01N 118.6(5) . . ?
C01N C00J C00I 124.3(5) . . ?
C01Z N00K H00K 118.8 . . ?
C01Z N00K C7 122(3) . . ?
C01Z N00K C1C 118.9(11) . . ?
C7 N00K H00K 118.8 . . ?
C027 N00M H00D 114.7 . . ?
C027 N00M H00M 118.6 . . ?
C027 N00M C0 131(3) . . ?
C027 N00M C2 122.9(8) . . ?
C0 N00M H00D 114.7 . . ?
C2 N00M H00M 118.6 . . ?
C01P N00O H00O 118.1 . . ?
C01P N00O C22 120(4) . . ?
C01P N00O C1B 124(4) . . ?
C1B N00O H00O 118.1 . . ?
C01T C00P C00S 121.2(5) . . ?
C01T C00P C02B 115.4(5) . . ?
C02B C00P C00S 123.5(5) . . ?
C00R C00Q H00Q 119.5 . . ?
C00T C00Q H00Q 119.5 . . ?
C00T C00Q C00R 121.0(5) . . ?
C00Q C00R C012 121.9(5) . . ?
C016 C00R C00Q 117.3(5) . . ?
C016 C00R C012 120.8(4) . . ?
C00W C00S C00P 121.1(4) . . ?
C017 C00S C00P 122.5(5) . . ?
C017 C00S C00W 116.4(4) . . ?
C00Q C00T C013 119.9(5) . . ?
C00Q C00T C01I 120.4(5) . . ?
C01I C00T C013 119.7(5) . . ?
C00D C00U H00U 119.4 . . ?
C00X C00U C00D 121.3(4) . . ?
C00X C00U H00U 119.4 . . ?
C00S C00W H00W 119.4 . . ?
C01C C00W C00S 121.3(5) . . ?
C01C C00W H00W 119.4 . . ?
C00U C00X C018 118.3(5) . . ?
C00U C00X C01P 117.7(4) . . ?
C018 C00X C01P 124.0(5) . . ?
C015 C00Z C018 120.5(5) . . ?
C015 C00Z C027 122.1(5) . . ?
C018 C00Z C027 117.4(5) . . ?
C00J C010 H010 119.3 . . ?
C00J C010 C014 121.3(5) . . ?
C014 C010 H010 119.3 . . ?
C01V C011 C01Q 118.0(6) . . ?
C01V C011 C01W 119.5(6) . . ?
C01W C011 C01Q 122.5(7) . . ?
C01O C012 C00R 121.0(5) . . ?
C023 C012 C00R 121.9(5) . . ?
C023 C012 C01O 116.8(5) . . ?
C01G C013 C00T 121.1(5) . . ?
C026 C013 C00T 121.0(6) . . ?
C026 C013 C01G 117.9(5) . . ?
C010 C014 C01Z 124.2(5) . . ?
C01H C014 C010 118.8(5) . . ?
C01H C014 C01Z 116.8(5) . . ?
C00D C015 H015 119.6 . . ?
C00Z C015 C00D 120.9(5) . . ?
C00Z C015 H015 119.6 . . ?
C00R C016 H016 118.5 . . ?
C01S C016 C00R 123.1(4) . . ?
C01S C016 H016 118.5 . . ?
C00S C017 H017 117.9 . . ?
C00S C017 C019 124.1(5) . . ?
C019 C017 H017 117.9 . . ?
C00X C018 H018 119.6 . . ?
C00Z C018 C00X 120.8(5) . . ?
C00Z C018 H018 119.6 . . ?
C017 C019 C01E 121.3(5) . . ?
C017 C019 C01M 117.0(5) . . ?
C01M C019 C01E 121.8(5) . . ?
C01E C01A H01A 117.5 . . ?
C01E C01A C01X 124.9(6) . . ?
C01X C01A H01A 117.5 . . ?
C02L N01B H01C 119.8 . . ?
C02L N01B H01B 120.2 . . ?
C02L N01B C27 120.3(16) . . ?
C02L N01B C1F 119.7(8) . . ?
C27 N01B H01C 119.8 . . ?
C1F N01B H01B 120.2 . . ?
C00W C01C C01M 119.8(5) . . ?
C00W C01C C9 122.4(8) . . ?
C00W C01C C8 116.8(15) . . ?
C01M C01C C9 117.7(7) . . ?
C01M C01C C8 122.9(16) . . ?
C021 C01D C02M 120.6(7) . . ?
C02E C01D C021 120.3(6) . . ?
C02E C01D C02M 119.0(7) . . ?
C01A C01E C019 122.6(5) . . ?
C01A C01E C025 115.9(5) . . ?
C025 C01E C019 121.5(6) . . ?
C024 C01F C020 122.0(6) . . ?
C02D C01F C020 119.5(7) . . ?
C02D C01F C024 118.5(6) . . ?
C013 C01G H01G 119.4 . . ?
C013 C01G C021 121.3(7) . . ?
C021 C01G H01G 119.4 . . ?
C014 C01H H01H 119.7 . . ?
C014 C01H C01Y 120.5(5) . . ?
C01Y C01H H01H 119.7 . . ?
C00T C01I H01I 120.2 . . ?
C00T C01I C01S 119.6(5) . . ?
C01S C01I H01I 120.2 . . ?
C029 C01J C01S 123.3(5) . . ?
C029 C01J C02G 117.1(5) . . ?
C02G C01J C01S 119.5(5) . . ?
C028 C01K C01L 117.7(6) . . ?
C028 C01K C02R 116.7(5) . . ?
C02R C01K C01L 125.6(6) . . ?
O004 C01L C01K 114.3(6) . . ?
O00A C01L O004 123.2(6) . . ?
O00A C01L C01K 122.5(7) . . ?
C019 C01M H01M 119.3 . . ?
C01C C01M C019 121.4(5) . . ?
C01C C01M H01M 119.3 . . ?
C00J C01N H01N 118.9 . . ?
C01Y C01N C00J 122.2(5) . . ?
C01Y C01N H01N 118.9 . . ?
C012 C01O H01O 119.6 . . ?
C01W C01O C012 120.9(6) . . ?
C01W C01O H01O 119.6 . . ?
O003 C01P N00O 120.9(5) . . ?
O003 C01P C00X 120.9(5) . . ?
N00O C01P C00X 118.1(5) . . ?
O006 C01Q C011 113.3(6) . . ?
O00F C01Q O006 122.9(6) . . ?
O00F C01Q C011 123.8(7) . . ?
C016 C01S C01I 118.6(5) . . ?
C016 C01S C01J 122.8(4) . . ?
C01I C01S C01J 118.6(5) . . ?
C00P C01T H01T 119.8 . . ?
C00P C01T C028 120.3(6) . . ?
C028 C01T H01T 119.8 . . ?
O002 C01U N00B 121.3(5) . . ?
O002 C01U C00D 120.9(5) . . ?
N00B C01U C00D 117.8(5) . . ?
C011 C01V H01V 118.4 . . ?
C011 C01V C023 123.3(6) . . ?
C023 C01V H01V 118.4 . . ?
C011 C01W C01O 118.5(6) . . ?
C011 C01W C033 123.8(7) . . ?
C01O C01W C033 117.4(7) . . ?
C01A C01X C022 117.8(6) . . ?
C01A C01X C02T 119.8(7) . . ?
C022 C01X C02T 122.4(6) . . ?
C01H C01Y C02L 121.7(5) . . ?
C01N C01Y C01H 118.4(5) . . ?
C01N C01Y C02L 119.7(5) . . ?
O005 C01Z N00K 118.8(6) . . ?
O005 C01Z C014 124.1(5) . . ?
N00K C01Z C014 117.0(5) . . ?
O007 C020 O00E 123.5(6) . . ?
O007 C020 C01F 125.0(7) . . ?
O00E C020 C01F 111.4(6) . . ?
C01D C021 C031 126.0(6) . . ?
C01G C021 C01D 118.2(7) . . ?
C01G C021 C031 115.2(7) . . ?
C01X C022 C02K 123.9(7) . . ?
C02P C022 C01X 116.5(6) . . ?
C02P C022 C02K 119.6(6) . . ?
C012 C023 H023 119.6 . . ?
C01V C023 C012 120.8(6) . . ?
C01V C023 H023 119.6 . . ?
C01F C024 C02G 119.2(6) . . ?
C01F C024 C02X 125.0(7) . . ?
C02G C024 C02X 115.6(7) . . ?
C01E C025 H025 119.6 . . ?
C02P C025 C01E 120.8(6) . . ?
C02P C025 H025 119.6 . . ?
C013 C026 H026 119.0 . . ?
C013 C026 C02E 122.1(7) . . ?
C02E C026 H026 119.0 . . ?
O00L C027 N00M 121.0(5) . . ?
O00L C027 C00Z 120.3(6) . . ?
N00M C027 C00Z 118.6(5) . . ?
C01K C028 C01T 123.8(6) . . ?
C01K C028 H028 118.1 . . ?
C01T C028 H028 118.1 . . ?
C01J C029 H029 118.4 . . ?
C01J C029 C02D 123.1(6) . . ?
C02D C029 H029 118.4 . . ?
O00G C02A O01R 125.1(8) . . ?
O00G C02A C5 118.0(10) . . ?
O00G C02A C10 124.0(15) . . ?
O01R C02A C5 116.6(8) . . ?
O01R C02A C10 109.7(14) . . ?
C00P C02B H02B 118.3 . . ?
C00P C02B C02R 123.3(5) . . ?
C02R C02B H02B 118.3 . . ?
N008 C02C H02A 109.4 . . ?
N008 C02C H02C 109.4 . . ?
H02A C02C H02C 108.0 . . ?
C02Y C02C N008 111.0(8) . . ?
C02Y C02C H02A 109.4 . . ?
C02Y C02C H02C 109.4 . . ?
C01F C02D C029 121.4(7) . . ?
C01F C02D H02D 119.3 . . ?
C029 C02D H02D 119.3 . . ?
C01D C02E C026 120.0(7) . . ?
C01D C02E H02E 120.0 . . ?
C026 C02E H02E 120.0 . . ?
C01J C02G C024 120.5(6) . . ?
C01J C02G H02G 119.8 . . ?
C024 C02G H02G 119.8 . . ?
N00B C11 H11A 112.1 . . ?
N00B C11 H11B 112.1 . . ?
N00B C11 C12 98.6(17) . . ?
H11A C11 H11B 109.7 . . ?
C12 C11 H11A 112.1 . . ?
C12 C11 H11B 112.1 . . ?
O009 C02K O00C 120.2(6) . . ?
O009 C02K C022 125.0(8) . . ?
O00C C02K C022 114.8(7) . . ?
O00V C02L N01B 122.4(6) . . ?
O00V C02L C01Y 118.5(6) . . ?
N01B C02L C01Y 118.9(6) . . ?
O00H C02M C01D 110.0(7) . . ?
O00N C02M O00H 122.3(7) . . ?
O00N C02M C01D 127.7(8) . . ?
N00O C22 H22A 109.2 . . ?
N00O C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C7A C22 N00O 112.2(15) . . ?
C7A C22 H22A 109.2 . . ?
C7A C22 H22B 109.2 . . ?
C022 C02P H02P 118.0 . . ?
C025 C02P C022 124.0(6) . . ?
C025 C02P H02P 118.0 . . ?
N00K C7 H7A 111.2 . . ?
N00K C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C23 C7 N00K 103(2) . . ?
C23 C7 H7A 111.2 . . ?
C23 C7 H7B 111.2 . . ?
C01K C02R C02B 120.4(6) . . ?
C01K C02R C16 122.7(12) . . ?
C01K C02R C19 119.4(14) . . ?
C02B C02R C16 116.0(11) . . ?
C02B C02R C19 115.5(14) . . ?
C01X C02T H02T 115.6 . . ?
C032 C02T C01X 128.8(8) . . ?
C032 C02T H02T 115.6 . . ?
C1 C02V H02V 122.3 . . ?
C1 C02V C2 115.4(15) . . ?
C2 C02V H02V 122.3 . . ?
C7B C21 H21 128.4 . . ?
C1B C21 H21 128.4 . . ?
C1B C21 C7B 103(3) . . ?
C024 C02X H02X 116.9 . . ?
C034 C02X C024 126.1(11) . . ?
C034 C02X H02X 116.9 . . ?
C02C C02Y H02Y 115.6 . . ?
C51 C02Y C02C 128.7(16) . . ?
C51 C02Y H02Y 115.6 . . ?
C11 C12 H12 120.2 . . ?
C70B C12 C11 119.5(18) . . ?
C70B C12 H12 120.2 . . ?
N00M C0 H0A 106.7 . . ?
N00M C0 H0B 106.7 . . ?
N00M C0 C4 122(4) . . ?
H0A C0 H0B 106.6 . . ?
C4 C0 H0A 106.7 . . ?
C4 C0 H0B 106.7 . . ?
C021 C031 H031 113.5 . . ?
C021 C031 C14 99.0(13) . . ?
C035 C031 C021 125.0(9) . . ?
C035 C031 H031 113.5 . . ?
C035 C031 C14 87.1(12) . . ?
C14 C031 H031 113.5 . . ?
C02T C032 H03A 120.0 . . ?
C02T C032 H03B 120.0 . . ?
H03A C032 H03B 120.0 . . ?
C01W C033 C6 104(2) . . ?
C03A C033 C01W 120.9(8) . . ?
C03A C033 C6 115.3(19) . . ?
C02X C034 H03C 120.0 . . ?
C02X C034 H03D 120.0 . . ?
H03C C034 H03D 120.0 . . ?
C031 C035 H03E 112.9 . . ?
C031 C035 H03F 112.9 . . ?
C031 C035 C3 94.2(13) . . ?
H03E C035 H03F 110.3 . . ?
C3 C035 H03E 112.9 . . ?
C3 C035 H03F 112.9 . . ?
C02R C16 H16 117.4 . . ?
C18 C16 C02R 125.1(18) . . ?
C18 C16 H16 117.4 . . ?
C7 C23 H23 101.9 . . ?
C25 C23 C7 156(4) . . ?
C25 C23 H23 101.9 . . ?
N01B C27 H27A 110.3 . . ?
N01B C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C83 C27 N01B 107.3(13) . . ?
C83 C27 H27A 110.3 . . ?
C83 C27 H27B 110.3 . . ?
C033 C03A H03G 106.9 . . ?
C033 C03A H03H 106.9 . . ?
C033 C03A C44 121.6(13) . . ?
H03G C03A H03H 106.7 . . ?
C44 C03A H03G 106.9 . . ?
C44 C03A H03H 106.9 . . ?
C16 C18 H18A 120.0 . . ?
C16 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
H03I C03C H03J 105.6 . . ?
C37 C03C H03I 104.5 . . ?
C37 C03C H03J 104.5 . . ?
C37 C03C C8B 131.1(14) . . ?
C8B C03C H03I 104.5 . . ?
C8B C03C H03J 104.5 . . ?
C27 C83 H83 117.0 . . ?
C77 C83 C27 126.1(15) . . ?
C77 C83 H83 117.0 . . ?
C12 C70B H70A 120.0 . . ?
C12 C70B H70B 120.0 . . ?
H70A C70B H70B 120.0 . . ?
C21 C7B H7BA 120.0 . . ?
C21 C7B H7BB 120.0 . . ?
H7BA C7B H7BB 120.0 . . ?
C02Y C51 H51A 120.0 . . ?
C02Y C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
C23 C25 H25A 120.0 . . ?
C23 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C02V C1 H1A 120.0 . . ?
C02V C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C0 C4 H4A 104.6 . . ?
C0 C4 H4B 104.6 . . ?
H4A C4 H4B 105.7 . . ?
C6 C4 C0 131(4) . . ?
C6 C4 H4A 104.6 . . ?
C6 C4 H4B 104.6 . . ?
C033 C6 H6A 106.1 . . ?
C033 C6 H6B 106.1 . . ?
C4 C6 C033 125(4) . . ?
C4 C6 H6A 106.1 . . ?
C4 C6 H6B 106.1 . . ?
H6A C6 H6B 106.3 . . ?
N00M C2 C02V 110.4(11) . . ?
N00M C2 H2A 109.6 . . ?
N00M C2 H2B 109.6 . . ?
C02V C2 H2A 109.6 . . ?
C02V C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C03C C37 H37A 107.2 . . ?
C03C C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
C17 C37 C03C 121(2) . . ?
C17 C37 H37A 107.2 . . ?
C17 C37 H37B 107.2 . . ?
C37 C17 H17A 107.4 . . ?
C37 C17 H17B 107.4 . . ?
C37 C17 C24 120(2) . . ?
H17A C17 H17B 106.9 . . ?
C24 C17 H17A 107.4 . . ?
C24 C17 H17B 107.4 . . ?
C24 C20 H20 97.3 . . ?
C24 C20 C44 116.4(19) . . ?
C44 C20 H20 97.3 . . ?
C28 C20 H20 97.3 . . ?
C28 C20 C24 93(3) . . ?
C28 C20 C44 145(4) . . ?
C17 C24 H24A 95.6 . . ?
C17 C24 H24B 95.6 . . ?
C20 C24 C17 162(3) . . ?
C20 C24 H24A 95.6 . . ?
C20 C24 H24B 95.6 . . ?
H24A C24 H24B 103.3 . . ?
C03A C44 H44A 103.0 . . ?
C03A C44 H44B 103.0 . . ?
C20 C44 C03A 137(3) . . ?
C20 C44 H44A 103.0 . . ?
C20 C44 H44B 103.0 . . ?
H44A C44 H44B 105.1 . . ?
C035 C3 H3A 114.5 . . ?
C035 C3 H3B 114.5 . . ?
H3A C3 H3B 111.6 . . ?
C14 C3 C035 85.2(14) . . ?
C14 C3 H3A 114.5 . . ?
C14 C3 H3B 114.5 . . ?
C031 C14 H14 103.9 . . ?
C031 C14 C15A 131(2) . . ?
C3 C14 C031 90.1(14) . . ?
C3 C14 H14 103.9 . . ?
C3 C14 C15A 121(2) . . ?
C15A C14 H14 103.9 . . ?
C15B C13B H13B 120.0 . . ?
C15B C13B C9 120.0 . . ?
C9 C13B H13B 120.0 . . ?
C13B C15B H15B 120.0 . . ?
C5 C15B C13B 120.0 . . ?
C5 C15B H15B 120.0 . . ?
C15B C5 C02A 112.4(9) . . ?
C8B C5 C02A 127.6(9) . . ?
C8B C5 C15B 120.0 . . ?
C5 C8B C03C 128.8(10) . . ?
C5 C8B C5B 120.0 . . ?
C5B C8B C03C 110.6(10) . . ?
C8B C5B H5B 120.0 . . ?
C9 C5B C8B 120.0 . . ?
C9 C5B H5B 120.0 . . ?
C13B C9 C01C 118.2(10) . . ?
C5B C9 C01C 121.8(10) . . ?
C5B C9 C13B 120.0 . . ?
C13A C8 C01C 124(2) . . ?
C13A C8 C5A 120.0 . . ?
C5A C8 C01C 115(2) . . ?
C8 C13A H13A 120.0 . . ?
C15A C13A C8 120.0 . . ?
C15A C13A H13A 120.0 . . ?
C13A C15A C14 118.6(19) . . ?
C13A C15A C10 120.0 . . ?
C10 C15A C14 116.7(19) . . ?
C15A C10 C02A 128(2) . . ?
C15A C10 C8A 120.0 . . ?
C8A C10 C02A 108(2) . . ?
C10 C8A H8A 120.0 . . ?
C5A C8A C10 120.0 . . ?
C5A C8A H8A 120.0 . . ?
C8 C5A H5A 120.0 . . ?
C8A C5A C8 120.0 . . ?
C8A C5A H5A 120.0 . . ?
N00B C13 H13C 110.3 . . ?
N00B C13 H13D 110.3 . . ?
N00B C13 C15 107.2(14) . . ?
H13C C13 H13D 108.5 . . ?
C15 C13 H13C 110.3 . . ?
C15 C13 H13D 110.3 . . ?
C13 C15 H15 120.7 . . ?
C70A C15 C13 118.6(17) . . ?
C70A C15 H15 120.7 . . ?
C15 C70A H70C 120.0 . . ?
C15 C70A H70D 120.0 . . ?
H70C C70A H70D 120.0 . . ?
C02R C19 H19 117.1 . . ?
C1A C19 C02R 126(2) . . ?
C1A C19 H19 117.1 . . ?
C19 C1A H1AA 120.0 . . ?
C19 C1A H1AB 120.0 . . ?
H1AA C1A H1AB 120.0 . . ?
N00O C1B H1BA 105.4 . . ?
N00O C1B H1BB 105.4 . . ?
C21 C1B N00O 127.5(19) . . ?
C21 C1B H1BA 105.4 . . ?
C21 C1B H1BB 105.4 . . ?
H1BA C1B H1BB 106.0 . . ?
C22 C7A H7AA 112.8 . . ?
C22 C7A C41 134(2) . . ?
C41 C7A H7AA 112.8 . . ?
C7A C41 H41A 120.0 . . ?
C7A C41 H41B 120.0 . . ?
H41A C41 H41B 120.0 . . ?
N00K C1C H1CA 107.2 . . ?
N00K C1C H1CB 107.2 . . ?
H1CA C1C H1CB 106.9 . . ?
C1D C1C N00K 120.3(15) . . ?
C1D C1C H1CA 107.2 . . ?
C1D C1C H1CB 107.2 . . ?
C1C C1D H1D 117.5 . . ?
C1E C1D C1C 124.9(19) . . ?
C1E C1D H1D 117.5 . . ?
C1D C1E H1EA 120.0 . . ?
C1D C1E H1EB 120.0 . . ?
H1EA C1E H1EB 120.0 . . ?
H26A C26 H26B 106.0 . . ?
C28 C26 H26A 105.3 . . ?
C28 C26 H26B 105.3 . . ?
C28 C26 C1F 128(2) . . ?
C1F C26 H26A 105.3 . . ?
C1F C26 H26B 105.3 . . ?
C83 C77 H77A 120.0 . . ?
C83 C77 H77B 120.0 . . ?
H77A C77 H77B 120.0 . . ?
C20 C28 H28A 101.6 . . ?
C20 C28 H28B 101.6 . . ?
C26 C28 C20 142(5) . . ?
C26 C28 H28A 101.6 . . ?
C26 C28 H28B 101.6 . . ?
H28A C28 H28B 104.6 . . ?
N01B C1F H1FA 108.7 . . ?
N01B C1F H1FB 108.7 . . ?
C26 C1F N01B 114.3(15) . . ?
C26 C1F H1FA 108.7 . . ?
C26 C1F H1FB 108.7 . . ?
H1FA C1F H1FB 107.6 . . ?

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
O001 C00I C00J C010 5.4(10) . . . . ?
O001 C00I C00J C01N -175.9(6) . . . . ?
N008 C00I C00J C010 -175.7(6) . . . . ?
N008 C00I C00J C01N 2.9(10) . . . . ?
N008 C02C C02Y C51 125.8(14) . . . . ?
N00B C11 C12 C70B -122(3) . . . . ?
N00B C13 C15 C70A 103(2) . . . . ?
C00D C00U C00X C018 -2.3(10) . . . . ?
C00D C00U C00X C01P 178.9(6) . . . . ?
O00G C02A C5 C15B -171.1(9) . . . . ?
O00G C02A C5 C8B 8.5(15) . . . . ?
O00G C02A C10 C15A -152.8(18) . . . . ?
O00G C02A C10 C8A 48.4(19) . . . . ?
C00I N008 C02C C02Y -89.2(8) . . . . ?
C00I C00J C010 C014 179.4(6) . . . . ?
C00I C00J C01N C01Y 178.7(7) . . . . ?
C00J C010 C014 C01H 0.0(10) . . . . ?
C00J C010 C014 C01Z -174.5(7) . . . . ?
C00J C01N C01Y C01H 3.9(11) . . . . ?
C00J C01N C01Y C02L -179.9(7) . . . . ?
N00K C7 C23 C25 179(9) . . . . ?
N00K C1C C1D C1E -117.7(19) . . . . ?
N00M C0 C4 C6 44(14) . . . . ?
N00O C22 C7A C41 -33(8) . . . . ?
C00P C00S C00W C01C -177.9(6) . . . . ?
C00P C00S C017 C019 178.1(6) . . . . ?
C00P C01T C028 C01K 1.5(14) . . . . ?
C00P C02B C02R C01K 1.9(16) . . . . ?
C00P C02B C02R C16 172(2) . . . . ?
C00P C02B C02R C19 -154(2) . . . . ?
C00Q C00R C012 C01O 25.4(9) . . . . ?
C00Q C00R C012 C023 -159.9(6) . . . . ?
C00Q C00R C016 C01S -1.3(9) . . . . ?
C00Q C00T C013 C01G 151.8(7) . . . . ?
C00Q C00T C013 C026 -28.5(10) . . . . ?
C00Q C00T C01I C01S 1.7(10) . . . . ?
C00R C00Q C00T C013 178.8(6) . . . . ?
C00R C00Q C00T C01I -1.7(10) . . . . ?
C00R C012 C01O C01W 178.4(6) . . . . ?
C00R C012 C023 C01V -176.1(7) . . . . ?
C00R C016 C01S C01I 1.4(9) . . . . ?
C00R C016 C01S C01J -178.8(6) . . . . ?
C00S C00P C01T C028 -178.9(7) . . . . ?
C00S C00P C02B C02R 177.3(8) . . . . ?
C00S C00W C01C C01M -0.1(10) . . . . ?
C00S C00W C01C C9 -179.7(9) . . . . ?
C00S C00W C01C C8 172.4(17) . . . . ?
C00S C017 C019 C01E -179.5(6) . . . . ?
C00S C017 C019 C01M -0.3(10) . . . . ?
C00T C00Q C00R C012 179.9(6) . . . . ?
C00T C00Q C00R C016 1.5(10) . . . . ?
C00T C013 C01G C021 177.5(7) . . . . ?
C00T C013 C026 C02E -178.1(8) . . . . ?
C00T C01I C01S C016 -1.5(9) . . . . ?
C00T C01I C01S C01J 178.7(6) . . . . ?
C00U C00D C015 C00Z -1.5(10) . . . . ?
C00U C00D C01U O002 -179.1(7) . . . . ?
C00U C00D C01U N00B 1.1(11) . . . . ?
C00U C00X C018 C00Z 1.8(10) . . . . ?
C00U C00X C01P O003 -4.9(11) . . . . ?
C00U C00X C01P N00O 172.9(7) . . . . ?
C00W C00S C017 C019 -1.0(9) . . . . ?
C00W C01C C01M C019 -1.3(10) . . . . ?
C00W C01C C9 C13B -30.3(14) . . . . ?
C00W C01C C9 C5B 148.5(8) . . . . ?
C00W C01C C8 C13A -50(3) . . . . ?
C00W C01C C8 C5A 134.6(16) . . . . ?
C010 C00J C01N C01Y -2.6(10) . . . . ?
C010 C014 C01H C01Y 1.3(10) . . . . ?
C010 C014 C01Z O005 171.9(7) . . . . ?
C010 C014 C01Z N00K -11.9(11) . . . . ?
C011 C01V C023 C012 1.0(13) . . . . ?
C011 C01W C033 C03A -164.3(13) . . . . ?
C011 C01W C033 C6 64(2) . . . . ?
C012 C00R C016 C01S -179.7(6) . . . . ?
C012 C01O C01W C011 -5.3(12) . . . . ?
C012 C01O C01W C033 -179.5(8) . . . . ?
C013 C00T C01I C01S -178.8(6) . . . . ?
C013 C01G C021 C01D 3.0(12) . . . . ?
C013 C01G C021 C031 -169.4(9) . . . . ?
C013 C026 C02E C01D -1.9(16) . . . . ?
C014 C01H C01Y C01N -3.1(10) . . . . ?
C014 C01H C01Y C02L -179.3(8) . . . . ?
C015 C00D C00U C00X 2.2(10) . . . . ?
C015 C00D C01U O002 -4.0(11) . . . . ?
C015 C00D C01U N00B 176.2(7) . . . . ?
C015 C00Z C018 C00X -1.2(11) . . . . ?
C015 C00Z C027 O00L -166.7(8) . . . . ?
C015 C00Z C027 N00M 9.3(13) . . . . ?
C016 C00R C012 C01O -156.2(6) . . . . ?
C016 C00R C012 C023 18.5(10) . . . . ?
C017 C00S C00W C01C 1.2(9) . . . . ?
C017 C019 C01E C01A 28.5(10) . . . . ?
C017 C019 C01E C025 -151.4(7) . . . . ?
C017 C019 C01M C01C 1.5(10) . . . . ?
C018 C00X C01P O003 176.4(7) . . . . ?
C018 C00X C01P N00O -5.8(12) . . . . ?
C018 C00Z C015 C00D 1.1(11) . . . . ?
C018 C00Z C027 O00L 12.1(13) . . . . ?
C018 C00Z C027 N00M -172.0(8) . . . . ?
C019 C01E C025 C02P -177.4(7) . . . . ?
C01A C01E C025 C02P 2.6(11) . . . . ?
C01A C01X C022 C02K -178.7(7) . . . . ?
C01A C01X C022 C02P -2.3(11) . . . . ?
C01A C01X C02T C032 3.9(19) . . . . ?
N01B C27 C83 C77 5(4) . . . . ?
C01C C8 C13A C15A -175(3) . . . . ?
C01C C8 C5A C8A 176(3) . . . . ?
C01D C021 C031 C035 162.2(13) . . . . ?
C01D C021 C031 C14 -105.0(14) . . . . ?
C01E C019 C01M C01C -179.3(6) . . . . ?
C01E C01A C01X C022 2.2(12) . . . . ?
C01E C01A C01X C02T -178.0(8) . . . . ?
C01E C025 C02P C022 -3.1(13) . . . . ?
C01F C024 C02G C01J -1.0(13) . . . . ?
C01F C024 C02X C034 153.6(14) . . . . ?
C01G C013 C026 C02E 1.6(14) . . . . ?
C01G C021 C031 C035 -26.1(18) . . . . ?
C01G C021 C031 C14 66.7(14) . . . . ?
C01H C014 C01Z O005 -2.6(12) . . . . ?
C01H C014 C01Z N00K 173.6(7) . . . . ?
C01H C01Y C02L O00V -179.1(9) . . . . ?
C01H C01Y C02L N01B -4.2(14) . . . . ?
C01I C00T C013 C01G -27.7(10) . . . . ?
C01I C00T C013 C026 152.0(7) . . . . ?
C01J C029 C02D C01F 4.3(15) . . . . ?
C01K C02R C16 C18 141(3) . . . . ?
C01K C02R C19 C1A -155(4) . . . . ?
C01L C01K C028 C01T 179.5(8) . . . . ?
C01L C01K C02R C02B 178.6(8) . . . . ?
C01L C01K C02R C16 10(2) . . . . ?
C01L C01K C02R C19 -27(2) . . . . ?
C01M C019 C01E C01A -150.7(7) . . . . ?
C01M C019 C01E C025 29.4(10) . . . . ?
C01M C01C C9 C13B 150.1(8) . . . . ?
C01M C01C C9 C5B -31.1(12) . . . . ?
C01M C01C C8 C13A 122(2) . . . . ?
C01M C01C C8 C5A -53(2) . . . . ?
C01N C00J C010 C014 0.7(10) . . . . ?
C01N C01Y C02L O00V 4.8(14) . . . . ?
C01N C01Y C02L N01B 179.7(8) . . . . ?
C01O C012 C023 C01V -1.2(11) . . . . ?
C01O C01W C033 C03A 9.6(17) . . . . ?
C01O C01W C033 C6 -122(2) . . . . ?
C01P N00O C22 C7A -89(6) . . . . ?
C01P N00O C1B C21 -103(7) . . . . ?
C01P C00X C018 C00Z -179.5(7) . . . . ?
C01Q C011 C01V C023 176.8(7) . . . . ?
C01Q C011 C01W C01O -174.7(7) . . . . ?
C01Q C011 C01W C033 -0.9(13) . . . . ?
O01R C02A C5 C15B 14.2(14) . . . . ?
O01R C02A C5 C8B -166.3(10) . . . . ?
O01R C02A C10 C15A 15(3) . . . . ?
O01R C02A C10 C8A -143.4(16) . . . . ?
C01S C01J C029 C02D -178.4(7) . . . . ?
C01S C01J C02G C024 177.0(7) . . . . ?
C01T C00P C00S C00W 178.9(7) . . . . ?
C01T C00P C00S C017 -0.2(10) . . . . ?
C01T C00P C02B C02R -3.5(14) . . . . ?
C01U N00B C11 C12 124.4(17) . . . . ?
C01U N00B C13 C15 67.9(17) . . . . ?
C01U C00D C00U C00X 177.3(6) . . . . ?
C01U C00D C015 C00Z -176.9(6) . . . . ?
C01V C011 C01Q O006 -1.0(11) . . . . ?
C01V C011 C01Q O00F 179.4(8) . . . . ?
C01V C011 C01W C01O 4.9(12) . . . . ?
C01V C011 C01W C033 178.7(9) . . . . ?
C01W C011 C01Q O006 178.7(7) . . . . ?
C01W C011 C01Q O00F -1.0(13) . . . . ?
C01W C011 C01V C023 -2.9(13) . . . . ?
C01W C033 C03A C44 24(3) . . . . ?
C01W C033 C6 C4 -172(4) . . . . ?
C01X C01A C01E C019 177.7(7) . . . . ?
C01X C01A C01E C025 -2.3(11) . . . . ?
C01X C022 C02K O009 -2.2(13) . . . . ?
C01X C022 C02K O00C 177.1(7) . . . . ?
C01X C022 C02P C025 2.8(12) . . . . ?
C01Z N00K C7 C23 -114(3) . . . . ?
C01Z N00K C1C C1D -63(2) . . . . ?
C01Z C014 C01H C01Y 176.1(6) . . . . ?
C020 C01F C024 C02G -178.6(7) . . . . ?
C020 C01F C024 C02X -3.9(15) . . . . ?
C020 C01F C02D C029 177.0(8) . . . . ?
C021 C01D C02E C026 2.6(15) . . . . ?
C021 C01D C02M O00H -169.8(8) . . . . ?
C021 C01D C02M O00N 7.9(16) . . . . ?
C021 C031 C035 C3 85.0(18) . . . . ?
C021 C031 C14 C3 -110.9(17) . . . . ?
C021 C031 C14 C15A 22(3) . . . . ?
C022 C01X C02T C032 -176.3(13) . . . . ?
C023 C012 C01O C01W 3.4(11) . . . . ?
C024 C01F C020 O007 0.0(14) . . . . ?
C024 C01F C020 O00E 177.6(8) . . . . ?
C024 C01F C02D C029 -4.5(14) . . . . ?
C026 C013 C01G C021 -2.2(11) . . . . ?
C027 N00M C0 C4 144(6) . . . . ?
C027 N00M C2 C02V 80.5(14) . . . . ?
C027 C00Z C015 C00D 179.8(7) . . . . ?
C027 C00Z C018 C00X -180.0(7) . . . . ?
C028 C01K C01L O004 -7.2(11) . . . . ?
C028 C01K C01L O00A 174.0(9) . . . . ?
C028 C01K C02R C02B 1.6(14) . . . . ?
C028 C01K C02R C16 -167(2) . . . . ?
C028 C01K C02R C19 156(2) . . . . ?
C029 C01J C01S C016 -173.7(7) . . . . ?
C029 C01J C01S C01I 6.1(10) . . . . ?
C029 C01J C02G C024 0.7(12) . . . . ?
C02A C5 C8B C03C -9.0(18) . . . . ?
C02A C5 C8B C5B -179.5(12) . . . . ?
C02A C10 C8A C5A 161(2) . . . . ?
C02B C00P C00S C00W -1.9(10) . . . . ?
C02B C00P C00S C017 178.9(7) . . . . ?
C02B C00P C01T C028 1.9(12) . . . . ?
C02B C02R C16 C18 -28(5) . . . . ?
C02B C02R C19 C1A 1(6) . . . . ?
C02C N008 C00I O001 -2.1(11) . . . . ?
C02C N008 C00I C00J 179.0(7) . . . . ?
C02D C01F C020 O007 178.4(9) . . . . ?
C02D C01F C020 O00E -3.9(12) . . . . ?
C02D C01F C024 C02G 2.9(13) . . . . ?
C02D C01F C024 C02X 177.6(10) . . . . ?
C02E C01D C021 C01G -3.2(14) . . . . ?
C02E C01D C021 C031 168.3(11) . . . . ?
C02E C01D C02M O00H 8.4(13) . . . . ?
C02E C01D C02M O00N -173.9(11) . . . . ?
C02G C01J C01S C016 10.3(10) . . . . ?
C02G C01J C01S C01I -170.0(6) . . . . ?
C02G C01J C029 C02D -2.3(13) . . . . ?
C02G C024 C02X C034 -31(2) . . . . ?
C11 N00B C01U O002 -7.4(16) . . . . ?
C11 N00B C01U C00D 172.3(13) . . . . ?
C02K C022 C02P C025 179.4(8) . . . . ?
C02L N01B C27 C83 104(2) . . . . ?
C02L N01B C1F C26 -96(2) . . . . ?
C02M C01D C021 C01G 175.0(8) . . . . ?
C02M C01D C021 C031 -13.5(15) . . . . ?
C02M C01D C02E C026 -175.6(9) . . . . ?
C22 N00O C01P O003 4.1(16) . . . . ?
C22 N00O C01P C00X -173.7(13) . . . . ?
C02P C022 C02K O009 -178.6(8) . . . . ?
C02P C022 C02K O00C 0.8(12) . . . . ?
C7 N00K C01Z O005 15(2) . . . . ?
C7 N00K C01Z C014 -161(2) . . . . ?
C02R C01K C01L O004 175.8(8) . . . . ?
C02R C01K C01L O00A -3.0(14) . . . . ?
C02R C01K C028 C01T -3.2(14) . . . . ?
C02T C01X C022 C02K 1.5(13) . . . . ?
C02T C01X C022 C02P 177.9(8) . . . . ?
C02X C024 C02G C01J -176.2(9) . . . . ?
C0 N00M C027 O00L -13(7) . . . . ?
C0 N00M C027 C00Z 171(7) . . . . ?
C0 C4 C6 C033 78(8) . . . . ?
C031 C035 C3 C14 14.4(18) . . . . ?
C031 C14 C15A C13A -103(3) . . . . ?
C031 C14 C15A C10 52(3) . . . . ?
C033 C03A C44 C20 146(3) . . . . ?
C035 C031 C14 C3 14.2(17) . . . . ?
C035 C031 C14 C15A 147(3) . . . . ?
C035 C3 C14 C031 -13.2(16) . . . . ?
C035 C3 C14 C15A -153(2) . . . . ?
C27 N01B C02L O00V -28(2) . . . . ?
C27 N01B C02L C01Y 157.5(14) . . . . ?
C03A C033 C6 C4 53(5) . . . . ?
C03C C37 C17 C24 -127(3) . . . . ?
C03C C8B C5B C9 -172.2(14) . . . . ?
C7B C21 C1B N00O 23(8) . . . . ?
C1 C02V C2 N00M -115.0(18) . . . . ?
C6 C033 C03A C44 152(3) . . . . ?
C2 N00M C027 O00L -0.5(17) . . . . ?
C2 N00M C027 C00Z -176.4(11) . . . . ?
C37 C03C C8B C5 -166.9(18) . . . . ?
C37 C03C C8B C5B 4(3) . . . . ?
C37 C17 C24 C20 -93(10) . . . . ?
C24 C20 C44 C03A 123(4) . . . . ?
C24 C20 C28 C26 -140(8) . . . . ?
C44 C20 C24 C17 -133(9) . . . . ?
C44 C20 C28 C26 72(13) . . . . ?
C3 C14 C15A C13A 18(3) . . . . ?
C3 C14 C15A C10 174(2) . . . . ?
C14 C031 C035 C3 -14.0(17) . . . . ?
C14 C15A C10 C02A 48(3) . . . . ?
C14 C15A C10 C8A -155(2) . . . . ?
C13B C15B C5 C02A 179.6(10) . . . . ?
C13B C15B C5 C8B 0.0 . . . . ?
C15B C13B C9 C01C 178.8(13) . . . . ?
C15B C13B C9 C5B 0.0 . . . . ?
C15B C5 C8B C03C 170.6(17) . . . . ?
C15B C5 C8B C5B 0.0 . . . . ?
C5 C8B C5B C9 0.0 . . . . ?
C8B C03C C37 C17 88(3) . . . . ?
C8B C5B C9 C01C -178.8(13) . . . . ?
C8B C5B C9 C13B 0.0 . . . . ?
C9 C01C C01M C019 178.3(9) . . . . ?
C9 C13B C15B C5 0.0 . . . . ?
C8 C01C C01M C019 -173.4(18) . . . . ?
C8 C13A C15A C14 155(2) . . . . ?
C8 C13A C15A C10 0.0 . . . . ?
C13A C8 C5A C8A 0.0 . . . . ?
C13A C15A C10 C02A -157(3) . . . . ?
C13A C15A C10 C8A 0.0 . . . . ?
C15A C10 C8A C5A 0.0 . . . . ?
C10 C8A C5A C8 0.0 . . . . ?
C5A C8 C13A C15A 0.0 . . . . ?
C13 N00B C01U O002 2.5(16) . . . . ?
C13 N00B C01U C00D -177.8(12) . . . . ?
C1B N00O C01P O003 1.7(18) . . . . ?
C1B N00O C01P C00X -176.1(14) . . . . ?
C1C N00K C01Z O005 -13.8(16) . . . . ?
C1C N00K C01Z C014 169.8(12) . . . . ?
C28 C20 C24 C17 67(11) . . . . ?
C28 C20 C44 C03A -93(8) . . . . ?
C28 C26 C1F N01B 37(5) . . . . ?
C1F N01B C02L O00V -7.1(19) . . . . ?
C1F N01B C02L C01Y 178.2(12) . . . . ?
C1F C26 C28 C20 -168(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 417 electrons were 
found in a volume of 1603Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C6H14] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.442 0.000 0.000 1603.0 417.3 '8 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.370
# start Validation Reply Form
_vrf_PLAT234_s1-btaallyl-butadiene-0.9 
;
PROBLEM: Large Hirshfeld Difference C02R --C19 . 0.33 Ang.
RESPONSE: RIGU restraints were applied to the disordered atoms, which are still 
not ideally shaped and this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT410_s1-btaallyl-butadiene-0.9 
;
PROBLEM: Short Intra H...H Contact H01O ..H44A . 1.69 Ang.
RESPONSE: This is caused by the disorder in the respective carbon atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ck822a
_database_code_depnum_ccdc_archive 'CCDC 2347283'
loop_
_audit_author_name
_audit_author_address
'Krishanu Samanta'
;Dartmouth College
United States of America
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C33 H24 O6), 2(C18 H21 N3 O3), [3(C4 H8 O2),(C9 H12)]'
_chemical_formula_sum            'C102 H90 N6 O18'
_chemical_formula_weight         1687.79
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3348(2)
_cell_length_b                   21.7619(3)
_cell_length_c                   21.9674(3)
_cell_angle_alpha                114.6420(10)
_cell_angle_beta                 97.6090(10)
_cell_angle_gamma                108.0790(10)
_cell_volume                     5642.85(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29979
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9470
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91833
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.255
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -59.00   0.50    0.72    --  -47.37-148.00-108.00  118
  2  ω    -79.00 -23.00   0.50    0.72    --  -47.37 123.00 135.00  112
  3  ω    -82.00 -56.00   0.50    0.72    --  -47.37 148.00 -60.00   52
  4  ω     53.00 109.00   0.50    0.72    --   47.37-148.00-108.00  112
  5  ω     46.00  81.00   0.50    0.72    --   47.37-123.00  55.00   70
  6  ω   -121.00 -78.00   0.50    2.87    --  -91.75-123.00  55.00   86
  7  ω    -76.00 -51.00   0.50    2.87    --  -91.75 123.00 135.00   50
  8  ω   -127.00-102.00   0.50    2.87    --  -91.75-148.00-108.00   50
  9  ω     63.00  88.00   0.50    2.87    --  113.25-148.00-108.00   50
 10  ω    107.00 132.00   0.50    2.87    --  113.25 148.00 -60.00   50
 11  ω    117.00 142.00   0.50    2.87    --  113.25 123.00 135.00   50
 12  ω     52.00  77.00   0.50    2.87    --  113.25-123.00  55.00   50
 13  ω    -27.00  25.00   0.50    0.72    --  -47.37  19.00 150.00  104
 14  ω    -36.00  24.00   0.50    0.72    --  -47.37  37.00 -60.00  120
 15  ω    -43.00   0.00   0.50    0.72    --  -47.37  37.00 -90.00   86
 16  ω    -25.00  25.00   0.50    0.72    --  -47.37  19.00  90.00  100
 17  ω    -26.00  16.00   0.50    0.72    --  -47.37  19.00  60.00   84
 18  ω    -25.00   1.00   0.50    0.72    --   47.37 -19.00 120.00   52
 19  ω    -20.00  23.00   0.50    0.72    --   47.37 -19.00 -90.00   86
 20  ω    -14.00  40.00   0.50    0.72    --   47.37 -37.00-120.00  108
 21  ω   -163.00-123.00   0.50    2.87    --  -91.75 -45.00  60.00   80
 22  ω   -161.00-127.00   0.50    2.87    --  -91.75 -61.00-120.00   68
 23  ω     44.00  69.00   0.50    2.87    --  113.25 -61.00 -60.00   50
 24  ω     77.00 104.00   0.50    2.87    --  113.25 -94.00-150.00   54
 25  ω     45.00  71.00   0.50    2.87    --  113.25 -94.00  60.00   52
 26  ω     78.00 104.00   0.50    2.87    --  113.25 -94.00  60.00   52
 27  ω     71.00 104.00   0.50    2.87    --  113.25 -94.00  90.00   66
 28  ω    124.00 150.00   0.50    2.87    --  113.25 125.00  90.00   52
 29  ω     42.00  69.00   0.50    2.87    --  113.25 -61.00 -90.00   54
 30  ω     80.00 107.00   0.50    2.87    --  113.25-125.00  30.00   54
 31  ω     48.00  73.00   0.50    2.87    --  113.25-125.00  30.00   50
 32  ω     43.00 103.00   0.50    2.87    --  113.25 -94.00-180.00  120
 33  ω     43.00  69.00   0.50    2.87    --  113.25 -61.00 -30.00   52
 34  ω     42.00  68.00   0.50    2.87    --  113.25 -94.00  90.00   52
 35  ω    134.00 173.00   0.50    2.87    --  113.25  61.00  30.00   78
 36  ω     47.00  72.00   0.50    2.87    --  113.25 -94.00-150.00   50
 37  ω     72.00 102.00   0.50    2.87    --  113.25 -94.00 -90.00   60
 38  ω     42.00  67.00   0.50    2.87    --  113.25 -61.00 120.00   50
 39  ω    102.00 177.00   0.50    2.87    --  113.25  30.00 -30.00  150
 40  ω     50.00  99.00   0.50    2.87    --  113.25 -94.00 -60.00   98
 41  ω     42.00 102.00   0.50    2.87    --  113.25 -94.00  30.00  120
 42  ω     46.00 106.00   0.50    2.87    --  113.25-111.00 159.10  120
 43  ω     42.00  68.00   0.50    2.87    --  113.25 -61.00-150.00   52
 44  ω    127.00 163.00   0.50    2.87    --  113.25  61.00   0.00   72
 45  ω     51.00 103.00   0.50    2.87    --  113.25-102.00 -14.25  104
 46  ω    122.00 173.00   0.50    2.87    --  113.25  45.00 150.00  102
 47  ω    142.00 178.00   0.50    2.87    --  113.25  45.00  60.00   72
 48  ω    100.00 131.00   0.50    2.87    --  113.25  15.00 120.00   62
 49  ω    136.00 161.00   0.50    2.87    --  113.25  61.00-180.00   50
 50  ω    130.00 177.00   0.50    2.87    --  113.25  61.00 -90.00   94
 51  ω     49.00  75.00   0.50    2.87    --  113.25 -94.00 120.00   52
 52  ω    136.00 162.00   0.50    2.87    --  113.25  77.00 -60.00   52
 53  ω     57.00 104.00   0.50    2.87    --  113.25 -94.00-120.00   94
 54  ω    123.00 178.00   0.50    2.87    --  113.25  45.00-150.00  110
 55  ω    105.00 156.00   0.50    2.87    --  113.25  15.00 -90.00  102
 56  ω     67.00 104.00   0.50    2.87    --  113.25 -94.00 150.00   74
 57  ω    104.00 167.00   0.50    2.87    --  113.25  30.00 -60.00  126
 58  ω    108.00 152.00   0.50    2.87    --  113.25  30.00 120.00   88
 59  ω     42.00  67.00   0.50    2.87    --  113.25 -61.00  90.00   50
 60  ω     42.00  67.00   0.50    2.87    --  113.25 -61.00  60.00   50
 61  ω    142.00 172.00   0.50    2.87    --  113.25  77.00 -30.00   60
 62  ω     43.00  69.00   0.50    2.87    --  113.25 -94.00 -90.00   52
 63  ω     42.00  70.00   0.50    2.87    --  113.25 -61.00  30.00   56
 64  ω     79.00 104.00   0.50    2.87    --  113.25 -94.00   0.00   50
 65  ω     48.00  73.00   0.50    2.87    --  113.25-117.00-111.92   50
 66  ω     82.00 107.00   0.50    2.87    --  113.25-117.00-111.92   50
 67  ω    104.00 152.00   0.50    2.87    --  113.25  30.00  60.00   96
 68  ω     45.00  70.00   0.50    2.87    --  113.25 -61.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20904
_reflns_number_total             23959
_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 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         23959
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.047
_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)+(0.1346P)²+9.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C16_4-C17B_4 \\sim C17A_4-C16_4
 with sigma of 0.02
 C17A_4-C16_4 \\sim C16_4-C17B_4
 with sigma of 0.02
 C15B_2-C14B_2 \\sim C15A_2-C14A_2
 with sigma of 0.02
 C18B_4-C17B_4 \\sim C18A_4-C17A_4
 with sigma of 0.02
 C14B_2-C9_2 \\sim C14A_2-C9_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17B_4 \\sim C18B_4 \\sim C17A_4 \\sim C18A_4: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C14B_2 \\sim C15B_2 \\sim C14A_2 \\sim C15A_2: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C14A_2) \\sim Ueq, Uanis(C14B_2) \\sim Ueq, Uanis(C15B_2) \\sim Ueq,
Uanis(C15A_2) \\sim Ueq, Uanis(C16_4) \\sim Ueq, Uanis(C17B_4) \\sim Ueq,
Uanis(C18A_4) \\sim Ueq, Uanis(C18B_4) \\sim Ueq, Uanis(C17A_4) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C14B_2, C15B_2, C14A_2, C15A_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17B_4, C18B_4, C17A_4, C18A_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C17B)=Sof(H17B)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=FVAR(1)
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=1-FVAR(2)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C16(H16A,H16B), C13(H13A,H13B), C10(H10A,H10B),
 C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), N1(H1), C2(H2), C6(H6), C9(H9), C4(H4), N2(H2A), N3(H3), C17(H17),
 C2(H2), C27(H27), C30(H30), C32(H32), C26(H26), C4(H4A), C6(H6), C8(H8),
 C12(H12), C21(H21), C17(H17), C11(H11), C18(H18), C14B(H14B), C14A(H14A),
 C23(H23), C29(H29), C26(H26), C32(H32), C30(H30), C6(H6), C4(H4A), C2(H2),
 C8(H8), C12(H12), C21(H21), C17(H17), C11(H11), C18(H18), C14(H14), C23(H23),
 N2(H2), C6(H6), C4(H4), C14(H14), C2(H2A), N3(H3), N1(H1), C11(H11),
 C17B(H17B), C17A(H17A)
6.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C18(H18A,H18B), C33(H33A,H33B), C15B(H15A,
 H15B), C15A(H15C,H15D), C24(H24A,H24B), C15(H15A,H15B), C33(H33A,H33B),
 C24(H24A,H24B), C18B(H18A,H18B), C15(H15A,H15B), C12(H12A,H12B), C18A(H18C,
 H18D)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2A), O6(H6A), O4(H4), O5(H5), O1(H1)
;
_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
C13_1 C -0.4097(4) 0.1408(3) -0.63884(18) 0.0612(11) Uani 1 1 d . . . . .
H13_1 H -0.397607 0.103672 -0.631240 0.073 Uiso 1 1 calc R U . . .
O2_1 O -0.40047(18) 0.19475(11) -0.30232(11) 0.0362(5) Uani 1 1 d . . . . .
C7_1 C -0.3460(2) 0.26148(15) -0.26845(14) 0.0292(6) Uani 1 1 d . . . . .
C1_1 C -0.3209(2) 0.30751(15) -0.30445(14) 0.0265(5) Uani 1 1 d . . . . .
N1_1 N -0.3067(2) 0.29599(13) -0.19911(12) 0.0331(5) Uani 1 1 d . . . . .
H1_1 H -0.271106 0.344204 -0.176868 0.040 Uiso 1 1 calc R U . . .
C2_1 C -0.3631(2) 0.27230(15) -0.37724(14) 0.0269(5) Uani 1 1 d . . . . .
H2_1 H -0.409581 0.221671 -0.402080 0.032 Uiso 1 1 calc R U . . .
C6_1 C -0.2537(2) 0.38226(15) -0.26821(14) 0.0276(5) Uani 1 1 d . . . . .
H6_1 H -0.225363 0.406523 -0.218573 0.033 Uiso 1 1 calc R U . . .
C8_1 C -0.3201(3) 0.25726(17) -0.15792(15) 0.0376(7) Uani 1 1 d . . . . .
H8A_1 H -0.386921 0.213680 -0.181931 0.045 Uiso 1 1 calc R U . . .
H8B_1 H -0.322338 0.290605 -0.111281 0.045 Uiso 1 1 calc R U . . .
C3_1 C -0.3372(2) 0.31126(15) -0.41366(15) 0.0283(5) Uani 1 1 d . . . . .
C5_1 C -0.2281(2) 0.42143(15) -0.30427(14) 0.0273(5) Uani 1 1 d . . . . .
C9_1 C -0.2373(4) 0.2326(2) -0.14810(19) 0.0529(9) Uani 1 1 d . . . . .
H9_1 H -0.169339 0.265979 -0.138875 0.063 Uiso 1 1 calc R U . . .
C4_1 C -0.2699(2) 0.38557(15) -0.37691(15) 0.0283(5) Uani 1 1 d . . . . .
H4_1 H -0.252212 0.412092 -0.401718 0.034 Uiso 1 1 calc R U . . .
C11_1 C -0.3755(2) 0.27665(16) -0.49209(15) 0.0308(6) Uani 1 1 d . . . . .
C15_1 C -0.1525(2) 0.50061(15) -0.26209(14) 0.0270(5) Uani 1 1 d . . . . .
C10_1 C -0.2474(6) 0.1700(3) -0.1507(3) 0.0881(18) Uani 1 1 d . . . . .
H10A_1 H -0.313747 0.134737 -0.159792 0.106 Uiso 1 1 calc R U . . .
H10B_1 H -0.188560 0.159594 -0.143598 0.106 Uiso 1 1 calc R U . . .
O3_1 O -0.34286(18) 0.31186(12) -0.52244(11) 0.0394(5) Uani 1 1 d . . . . .
N2_1 N -0.4453(2) 0.20694(13) -0.52863(13) 0.0343(5) Uani 1 1 d . . . . .
H2A_1 H -0.469596 0.183121 -0.506355 0.041 Uiso 1 1 calc R U . . .
O1_1 O -0.12549(17) 0.53242(11) -0.19702(10) 0.0357(5) Uani 1 1 d . . . . .
N3_1 N -0.1143(2) 0.53483(13) -0.29665(12) 0.0328(5) Uani 1 1 d . . . . .
H3_1 H -0.137041 0.511475 -0.342864 0.039 Uiso 1 1 calc R U . . .
C12_1 C -0.4815(3) 0.16988(17) -0.60498(16) 0.0408(7) Uani 1 1 d . . . . .
H12A_1 H -0.491456 0.205078 -0.619928 0.049 Uiso 1 1 calc R U . . .
H12B_1 H -0.549283 0.128289 -0.621754 0.049 Uiso 1 1 calc R U . . .
C16_1 C -0.0356(2) 0.61002(15) -0.25993(15) 0.0357(7) Uani 1 1 d . . . . .
H16A_1 H 0.009553 0.615379 -0.289437 0.043 Uiso 1 1 calc R U . . .
H16B_1 H 0.007359 0.618098 -0.215861 0.043 Uiso 1 1 calc R U . . .
C17_1 C -0.0763(3) 0.66886(17) -0.24222(16) 0.0390(7) Uani 1 1 d . . . . .
H17_1 H -0.026752 0.718599 -0.218944 0.047 Uiso 1 1 calc R U . . .
C14_1 C -0.3636(6) 0.1611(5) -0.6766(3) 0.116(3) Uani 1 1 d . . . . .
H14A_1 H -0.373412 0.198102 -0.685661 0.140 Uiso 1 1 calc R U . . .
H14B_1 H -0.319161 0.139423 -0.696092 0.140 Uiso 1 1 calc R U . . .
C18_1 C -0.1740(3) 0.65862(19) -0.25567(18) 0.0437(8) Uani 1 1 d . . . . .
H18A_1 H -0.226555 0.609919 -0.278853 0.052 Uiso 1 1 calc R U . . .
H18B_1 H -0.191866 0.699944 -0.242169 0.052 Uiso 1 1 calc R U . . .
C2_2 C 0.0931(2) 0.71491(15) 0.29013(14) 0.0276(5) Uani 1 1 d . . . . .
H2_2 H 0.115886 0.741998 0.266547 0.033 Uiso 1 1 calc R U . . .
O4_2 O -0.21479(17) 0.40219(11) 0.44822(11) 0.0361(5) Uani 1 1 d . . . . .
H4_2 H -0.244009 0.379527 0.467982 0.054 Uiso 1 1 calc R U . . .
C31_2 C -0.1520(2) 0.47015(16) 0.49588(15) 0.0297(6) Uani 1 1 d . . . . .
O3_2 O -0.13907(17) 0.49386(11) 0.55865(10) 0.0346(5) Uani 1 1 d . . . . .
C28_2 C -0.0997(2) 0.51389(16) 0.46398(15) 0.0292(6) Uani 1 1 d . . . . .
C29_2 C -0.0400(2) 0.59145(15) 0.50336(14) 0.0275(5) Uani 1 1 d . . . . .
C27_2 C -0.1117(2) 0.47798(15) 0.39244(15) 0.0303(6) Uani 1 1 d . . . . .
H27_2 H -0.149931 0.425932 0.365982 0.036 Uiso 1 1 calc R U . . .
C30_2 C 0.0011(2) 0.62806(15) 0.46777(14) 0.0273(5) Uani 1 1 d . . . . .
H30_2 H 0.040753 0.679949 0.493906 0.033 Uiso 1 1 calc R U . . .
C32_2 C -0.0225(2) 0.63610(16) 0.57979(15) 0.0320(6) Uani 1 1 d . . . . .
H32_2 H -0.077027 0.622877 0.598371 0.038 Uiso 1 1 calc R U . . .
C26_2 C -0.0696(2) 0.51586(15) 0.35857(14) 0.0276(5) Uani 1 1 d . . . . .
H26_2 H -0.079224 0.489548 0.309593 0.033 Uiso 1 1 calc R U . . .
C25_2 C -0.0132(2) 0.59225(15) 0.39575(14) 0.0265(5) Uani 1 1 d . . . . .
C33_2 C 0.0643(3) 0.69306(18) 0.62338(16) 0.0424(8) Uani 1 1 d . . . . .
H33A_2 H 0.120095 0.707573 0.606307 0.051 Uiso 1 1 calc R U . . .
H33B_2 H 0.070940 0.719592 0.671858 0.051 Uiso 1 1 calc R U . . .
C5_2 C 0.0258(2) 0.63410(15) 0.35888(14) 0.0263(5) Uani 1 1 d . . . . .
C4_2 C 0.1009(2) 0.70670(15) 0.39587(14) 0.0288(6) Uani 1 1 d . . . . .
H4A_2 H 0.129970 0.728338 0.445187 0.035 Uiso 1 1 calc R U . . .
C6_2 C -0.0145(2) 0.60295(15) 0.28621(14) 0.0265(5) Uani 1 1 d . . . . .
H6_2 H -0.065813 0.553803 0.260034 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.1346(2) 0.74845(15) 0.36322(14) 0.0266(5) Uani 1 1 d . . . . .
C1_2 C 0.0186(2) 0.64207(15) 0.25135(14) 0.0267(5) Uani 1 1 d . . . . .
C7_2 C 0.2126(2) 0.82627(15) 0.40437(14) 0.0277(5) Uani 1 1 d . . . . .
C16_2 C -0.0249(2) 0.60725(15) 0.17422(14) 0.0265(5) Uani 1 1 d . . . . .
C8_2 C 0.2325(2) 0.87369(16) 0.37621(15) 0.0344(6) Uani 1 1 d . . . . .
H8_2 H 0.196713 0.854923 0.328401 0.041 Uiso 1 1 calc R U . . .
C12_2 C 0.2664(2) 0.85549(17) 0.47444(16) 0.0358(6) Uani 1 1 d . . . . .
H12_2 H 0.256029 0.824559 0.495426 0.043 Uiso 1 1 calc R U . . .
C21_2 C -0.0551(2) 0.53176(15) 0.13168(14) 0.0271(5) Uani 1 1 d . . . . .
H21_2 H -0.046952 0.503235 0.153361 0.033 Uiso 1 1 calc R U . . .
C17_2 C -0.0372(2) 0.64827(15) 0.14173(14) 0.0306(6) Uani 1 1 d . . . . .
H17_2 H -0.019319 0.699719 0.169592 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.3025(3) 0.94766(16) 0.41466(16) 0.0361(7) Uani 1 1 d D . . . .
C11_2 C 0.3347(2) 0.92885(16) 0.51403(16) 0.0358(6) Uani 1 1 d . . . . .
H11_2 H 0.370142 0.947443 0.561859 0.043 Uiso 1 1 calc R U . . .
C20_2 C -0.0968(2) 0.49565(15) 0.05862(15) 0.0293(6) Uani 1 1 d . . . . .
C18_2 C -0.0751(2) 0.61539(16) 0.06980(15) 0.0312(6) Uani 1 1 d . . . . .
H18_2 H -0.081383 0.644740 0.048711 0.037 Uiso 1 1 calc R U . . .
C10_2 C 0.3526(2) 0.97609(15) 0.48539(15) 0.0307(6) Uani 1 1 d . . . . .
C14B_2 C 0.292(4) 0.9942(18) 0.3824(16) 0.071(10) Uani 0.20(3) 1 d D U P A 2
H14B_2 H 0.289414 1.039498 0.413404 0.086 Uiso 0.20(3) 1 calc R U P A 2
C14A_2 C 0.3230(7) 0.9921(3) 0.3779(3) 0.0415(18) Uani 0.80(3) 1 d D U P A 1
H14A_2 H 0.323806 1.040352 0.399781 0.050 Uiso 0.80(3) 1 calc R U P A 1
C19_2 C -0.1044(2) 0.53938(15) 0.02709(14) 0.0287(6) Uani 1 1 d . . . . .
C23_2 C -0.1262(2) 0.41531(16) 0.01838(15) 0.0343(6) Uani 1 1 d . . . . .
H23_2 H -0.119448 0.395484 -0.027558 0.041 Uiso 1 1 calc R U . . .
C13_2 C 0.4269(2) 1.05464(16) 0.53061(15) 0.0330(6) Uani 1 1 d . . . . .
C15B_2 C 0.285(4) 0.983(2) 0.3194(14) 0.082(11) Uani 0.20(3) 1 d D U P A 2
H15A_2 H 0.286591 0.939208 0.285099 0.099 Uiso 0.20(3) 1 calc R U P A 2
H15B_2 H 0.278260 1.019024 0.307237 0.099 Uiso 0.20(3) 1 calc R U P A 2
C15A_2 C 0.3397(10) 0.9684(3) 0.3179(3) 0.068(3) Uani 0.80(3) 1 d D U P A 1
H15C_2 H 0.339320 0.920326 0.295040 0.081 Uiso 0.80(3) 1 calc R U P A 1
H15D_2 H 0.352458 0.998809 0.296473 0.081 Uiso 0.80(3) 1 calc R U P A 1
C22_2 C -0.1406(2) 0.50805(16) -0.05041(15) 0.0319(6) Uani 1 1 d . . . . .
C24_2 C -0.1611(3) 0.36969(18) 0.04257(18) 0.0443(8) Uani 1 1 d . . . . .
H24A_2 H -0.168602 0.388020 0.088343 0.053 Uiso 1 1 calc R U . . .
H24B_2 H -0.178900 0.318322 0.014315 0.053 Uiso 1 1 calc R U . . .
O1_2 O 0.45552(18) 1.09873(12) 0.51053(12) 0.0415(5) Uani 1 1 d . . . . .
O2_2 O 0.4598(2) 1.07089(12) 0.59711(12) 0.0499(7) Uani 1 1 d . . . . .
H2A_2 H 0.506423 1.113889 0.620235 0.075 Uiso 1 1 calc R U . . .
O6_2 O -0.12197(18) 0.55994(12) -0.06953(11) 0.0378(5) Uani 1 1 d . . . . .
H6A_2 H -0.144690 0.539941 -0.113470 0.057 Uiso 1 1 calc R U . . .
O5_2 O -0.1812(2) 0.44269(12) -0.09254(11) 0.0454(6) Uani 1 1 d . . . . .
C15_3 C -0.3056(3) 0.6460(2) 0.05868(18) 0.0442(8) Uani 1 1 d . . . . .
H15A_3 H -0.253680 0.673990 0.102910 0.053 Uiso 1 1 calc R U . . .
H15B_3 H -0.317004 0.669011 0.031649 0.053 Uiso 1 1 calc R U . . .
O3_3 O -0.50071(17) 0.39211(11) 0.52030(10) 0.0346(5) Uani 1 1 d . . . . .
C31_3 C -0.4296(2) 0.45089(15) 0.54195(14) 0.0281(5) Uani 1 1 d . . . . .
O4_3 O -0.37670(17) 0.49548(11) 0.60970(10) 0.0346(5) Uani 1 1 d . . . . .
H4_3 H -0.403713 0.477788 0.633654 0.052 Uiso 1 1 calc R U . . .
C28_3 C -0.3903(2) 0.48307(15) 0.49723(14) 0.0278(5) Uani 1 1 d . . . . .
C27_3 C -0.4285(2) 0.44354(15) 0.42367(14) 0.0278(5) Uani 1 1 d . . . . .
C29_3 C -0.3177(2) 0.55593(16) 0.53035(14) 0.0296(6) Uani 1 1 d . . . . .
H29_3 H -0.293168 0.583220 0.580219 0.036 Uiso 1 1 calc R U . . .
C26_3 C -0.3917(2) 0.47933(15) 0.38640(14) 0.0292(6) Uani 1 1 d . . . . .
H26_3 H -0.418198 0.453005 0.336575 0.035 Uiso 1 1 calc R U . . .
C32_3 C -0.5026(3) 0.36502(16) 0.38324(15) 0.0369(7) Uani 1 1 d . . . . .
H32_3 H -0.497108 0.332666 0.400770 0.044 Uiso 1 1 calc R U . . .
C30_3 C -0.2809(2) 0.58919(15) 0.49184(14) 0.0284(6) Uani 1 1 d . . . . .
H30_3 H -0.229403 0.638313 0.515579 0.034 Uiso 1 1 calc R U . . .
C25_3 C -0.3181(2) 0.55165(14) 0.41862(13) 0.0251(5) Uani 1 1 d . . . . .
C33_3 C -0.5754(3) 0.33761(19) 0.32445(18) 0.0499(9) Uani 1 1 d . . . . .
H33A_3 H -0.582688 0.368674 0.305691 0.060 Uiso 1 1 calc R U . . .
H33B_3 H -0.620781 0.286734 0.300728 0.060 Uiso 1 1 calc R U . . .
C5_3 C -0.2782(2) 0.58744(14) 0.37706(14) 0.0248(5) Uani 1 1 d . . . . .
C6_3 C -0.3080(2) 0.54837(15) 0.30370(14) 0.0266(5) Uani 1 1 d . . . . .
H6_3 H -0.354040 0.497646 0.279685 0.032 Uiso 1 1 calc R U . . .
C4_3 C -0.2097(2) 0.66197(15) 0.41083(14) 0.0274(5) Uani 1 1 d . . . . .
H4A_3 H -0.188974 0.689431 0.460677 0.033 Uiso 1 1 calc R U . . .
C1_3 C -0.2713(2) 0.58247(15) 0.26494(14) 0.0275(5) Uani 1 1 d . . . . .
C3_3 C -0.1708(2) 0.69715(15) 0.37350(15) 0.0274(5) Uani 1 1 d . . . . .
C7_3 C -0.3032(2) 0.53991(15) 0.18749(14) 0.0270(5) Uani 1 1 d . . . . .
C2_3 C -0.2033(2) 0.65694(15) 0.30012(14) 0.0273(5) Uani 1 1 d . . . . .
H2_3 H -0.178942 0.680469 0.273956 0.033 Uiso 1 1 calc R U . . .
C16_3 C -0.0967(2) 0.77535(15) 0.41078(15) 0.0286(5) Uani 1 1 d . . . . .
C8_3 C -0.3177(2) 0.57302(15) 0.14643(14) 0.0279(5) Uani 1 1 d . . . . .
H8_3 H -0.305195 0.623976 0.169501 0.033 Uiso 1 1 calc R U . . .
C12_3 C -0.3217(2) 0.46462(15) 0.15230(14) 0.0283(5) Uani 1 1 d . . . . .
H12_3 H -0.309908 0.440816 0.178415 0.034 Uiso 1 1 calc R U . . .
C21_3 C -0.0291(2) 0.80654(16) 0.47784(15) 0.0309(6) Uani 1 1 d . . . . .
H21_3 H -0.034306 0.777022 0.500204 0.037 Uiso 1 1 calc R U . . .
C17_3 C -0.0894(2) 0.82016(16) 0.37941(15) 0.0337(6) Uani 1 1 d . . . . .
H17_3 H -0.135884 0.801076 0.334485 0.040 Uiso 1 1 calc R U . . .
C9_3 C -0.3496(2) 0.53456(15) 0.07336(14) 0.0274(5) Uani 1 1 d . . . . .
C11_3 C -0.3570(2) 0.42515(15) 0.07981(15) 0.0298(6) Uani 1 1 d . . . . .
H11_3 H -0.371350 0.373878 0.056850 0.036 Uiso 1 1 calc R U . . .
C20_3 C 0.0459(2) 0.87912(16) 0.51368(15) 0.0325(6) Uani 1 1 d . . . . .
C18_3 C -0.0159(2) 0.89154(16) 0.41278(16) 0.0343(6) Uani 1 1 d . . . . .
H18_3 H -0.011830 0.920835 0.390253 0.041 Uiso 1 1 calc R U . . .
C10_3 C -0.3722(2) 0.45842(16) 0.03932(14) 0.0292(6) Uani 1 1 d . . . . .
C14_3 C -0.3616(2) 0.57556(17) 0.03491(15) 0.0340(6) Uani 1 1 d . . . . .
H14_3 H -0.412900 0.549104 -0.009493 0.041 Uiso 1 1 calc R U . . .
C19_3 C 0.0530(2) 0.92177(15) 0.47925(15) 0.0313(6) Uani 1 1 d . . . . .
C23_3 C 0.1158(4) 0.9052(2) 0.5833(2) 0.0661(14) Uani 1 1 d . . . . .
H23_3 H 0.170432 0.952610 0.602562 0.079 Uiso 1 1 calc R U . . .
C13_3 C -0.4134(2) 0.41182(16) -0.03849(15) 0.0322(6) Uani 1 1 d . . . . .
C22_3 C 0.1324(2) 0.99877(16) 0.51095(16) 0.0316(6) Uani 1 1 d . . . . .
C24_3 C 0.1147(4) 0.8754(2) 0.6206(2) 0.0667(13) Uani 1 1 d . . . . .
H24A_3 H 0.062472 0.827934 0.605053 0.080 Uiso 1 1 calc R U . . .
H24B_3 H 0.166066 0.899996 0.664716 0.080 Uiso 1 1 calc R U . . .
O5_3 O -0.45768(19) 0.34003(12) -0.05855(11) 0.0396(5) Uani 1 1 d . . . . .
H5_3 H -0.485417 0.315926 -0.102293 0.059 Uiso 1 1 calc R U . . .
O6_3 O -0.40995(19) 0.43482(13) -0.07986(11) 0.0420(5) Uani 1 1 d . . . . .
O2_3 O 0.19052(18) 1.03455(11) 0.57025(12) 0.0392(5) Uani 1 1 d . . . . .
O1_3 O 0.13316(19) 1.02450(12) 0.46596(11) 0.0403(5) Uani 1 1 d . . . . .
H1_3 H 0.180606 1.067014 0.484718 0.060 Uiso 1 1 calc R U . . .
C18B_4 C -0.5647(10) 0.0603(5) -0.2591(4) 0.062(3) Uani 0.555(14) 1 d D U P B 2
H18A_4 H -0.546644 0.091079 -0.279903 0.074 Uiso 0.555(14) 1 calc R U P B 2
H18B_4 H -0.522858 0.035646 -0.253210 0.074 Uiso 0.555(14) 1 calc R U P B 2
O3_4 O -0.73431(19) 0.14939(11) -0.50987(11) 0.0396(5) Uani 1 1 d . . . . .
C8_4 C -0.6744(2) 0.21529(16) -0.47865(15) 0.0316(6) Uani 1 1 d . . . . .
N2_4 N -0.6560(2) 0.25268(13) -0.51432(12) 0.0336(5) Uani 1 1 d . . . . .
H2_4 H -0.614596 0.299964 -0.491705 0.040 Uiso 1 1 calc R U . . .
C5_4 C -0.6220(2) 0.25564(15) -0.40083(14) 0.0270(5) Uani 1 1 d . . . . .
C13_4 C -0.7037(3) 0.21595(17) -0.59020(15) 0.0392(7) Uani 1 1 d . . . . .
H13A_4 H -0.696533 0.168326 -0.612385 0.047 Uiso 1 1 calc R U . . .
H13B_4 H -0.666704 0.247151 -0.608973 0.047 Uiso 1 1 calc R U . . .
C6_4 C -0.5608(2) 0.33107(15) -0.36364(14) 0.0272(5) Uani 1 1 d . . . . .
H6_4 H -0.548766 0.358923 -0.387680 0.033 Uiso 1 1 calc R U . . .
C4_4 C -0.6405(2) 0.21479(15) -0.36565(15) 0.0292(6) Uani 1 1 d . . . . .
H4_4 H -0.682779 0.163272 -0.391299 0.035 Uiso 1 1 calc R U . . .
C14_4 C -0.8155(3) 0.20166(17) -0.60972(16) 0.0409(7) Uani 1 1 d . . . . .
H14_4 H -0.860013 0.173970 -0.593342 0.049 Uiso 1 1 calc R U . . .
C1_4 C -0.5171(2) 0.36597(15) -0.29088(14) 0.0279(5) Uani 1 1 d . . . . .
C3_4 C -0.5974(2) 0.24911(16) -0.29279(15) 0.0299(6) Uani 1 1 d . . . . .
C15_4 C -0.8551(4) 0.2253(2) -0.6481(2) 0.0592(11) Uani 1 1 d . . . . .
H15A_4 H -0.812398 0.253112 -0.665215 0.071 Uiso 1 1 calc R U . . .
H15B_4 H -0.926644 0.214617 -0.658937 0.071 Uiso 1 1 calc R U . . .
C9_4 C -0.4503(2) 0.44734(15) -0.25469(14) 0.0269(5) Uani 1 1 d . . . . .
C2_4 C -0.5358(2) 0.32453(16) -0.25621(14) 0.0292(6) Uani 1 1 d . . . . .
H2A_4 H -0.505912 0.348223 -0.206743 0.035 Uiso 1 1 calc R U . . .
C7_4 C -0.6130(3) 0.20859(16) -0.25130(16) 0.0366(7) Uani 1 1 d . . . . .
O2_4 O -0.43379(16) 0.48101(11) -0.28795(10) 0.0327(4) Uani 1 1 d . . . . .
N3_4 N -0.4087(2) 0.48163(13) -0.18523(12) 0.0319(5) Uani 1 1 d . . . . .
H3_4 H -0.421634 0.456128 -0.162774 0.038 Uiso 1 1 calc R U . . .
O1_4 O -0.5693(2) 0.24078(12) -0.18785(11) 0.0468(6) Uani 1 1 d . . . . .
N1_4 N -0.6769(2) 0.13724(15) -0.28609(14) 0.0440(7) Uani 1 1 d . . . . .
H1_4 H -0.706512 0.116485 -0.331555 0.053 Uiso 1 1 calc R U . . .
C10_4 C -0.3418(2) 0.56096(15) -0.14519(15) 0.0317(6) Uani 1 1 d . . . . .
H10A_4 H -0.296510 0.573888 -0.172213 0.038 Uiso 1 1 calc R U . . .
H10B_4 H -0.297362 0.571818 -0.100282 0.038 Uiso 1 1 calc R U . . .
C16_4 C -0.6994(4) 0.0923(2) -0.2514(2) 0.0724(16) Uani 1 1 d D U . . .
H16A_4 H -0.770977 0.054194 -0.274383 0.087 Uiso 1 1 calc R U . B 1
H16B_4 H -0.691290 0.123672 -0.201342 0.087 Uiso 1 1 calc R U . B 1
C11_4 C -0.4021(3) 0.60737(18) -0.13019(17) 0.0398(7) Uani 1 1 d . . . . .
H11_4 H -0.452953 0.597572 -0.107849 0.048 Uiso 1 1 calc R U . . .
C17B_4 C -0.6454(10) 0.0521(8) -0.2391(7) 0.083(4) Uani 0.555(14) 1 d D U P B 2
H17B_4 H -0.666866 0.022022 -0.218041 0.100 Uiso 0.555(14) 1 calc R U P B 2
C17A_4 C -0.6231(12) 0.0558(9) -0.2579(10) 0.075(5) Uani 0.445(14) 1 d D U P B
1
H17A_4 H -0.617696 0.034881 -0.304101 0.090 Uiso 0.445(14) 1 calc R U P B 1
C12_4 C -0.3901(4) 0.6603(3) -0.1455(3) 0.0658(12) Uani 1 1 d . . . . .
H12A_4 H -0.339991 0.671648 -0.167894 0.079 Uiso 1 1 calc R U . . .
H12B_4 H -0.431430 0.687741 -0.134400 0.079 Uiso 1 1 calc R U . . .
C18A_4 C -0.5626(11) 0.0463(8) -0.2146(6) 0.083(4) Uani 0.445(14) 1 d D U P B 1
H18C_4 H -0.561351 0.064906 -0.166816 0.099 Uiso 0.445(14) 1 calc R U P B 1
H18D_4 H -0.520503 0.020888 -0.231387 0.099 Uiso 0.445(14) 1 calc R U P B 1


_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
C13_1 H13_1 0.9500 . ?
C13_1 C12_1 1.493(6) . ?
C13_1 C14_1 1.261(8) . ?
O2_1 C7_1 1.230(3) . ?
C7_1 C1_1 1.507(4) . ?
C7_1 N1_1 1.326(4) . ?
C1_1 C2_1 1.394(4) . ?
C1_1 C6_1 1.397(4) . ?
N1_1 H1_1 0.8800 . ?
N1_1 C8_1 1.465(4) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.395(4) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C5_1 1.391(4) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C9_1 1.472(6) . ?
C3_1 C4_1 1.391(4) . ?
C3_1 C11_1 1.499(4) . ?
C5_1 C4_1 1.390(4) . ?
C5_1 C15_1 1.499(4) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.300(7) . ?
C4_1 H4_1 0.9500 . ?
C11_1 O3_1 1.240(4) . ?
C11_1 N2_1 1.333(4) . ?
C15_1 O1_1 1.239(3) . ?
C15_1 N3_1 1.327(4) . ?
C10_1 H10A_1 0.9500 . ?
C10_1 H10B_1 0.9500 . ?
N2_1 H2A_1 0.8800 . ?
N2_1 C12_1 1.454(4) . ?
N3_1 H3_1 0.8800 . ?
N3_1 C16_1 1.454(3) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C16_1 C17_1 1.496(5) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.320(5) . ?
C14_1 H14A_1 0.9500 . ?
C14_1 H14B_1 0.9500 . ?
C18_1 H18A_1 0.9500 . ?
C18_1 H18B_1 0.9500 . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.402(4) . ?
C2_2 C1_2 1.400(4) . ?
O4_2 H4_2 0.8400 . ?
O4_2 C31_2 1.314(4) . ?
C31_2 O3_2 1.217(3) . ?
C31_2 C28_2 1.487(4) . ?
C28_2 C29_2 1.421(4) . ?
C28_2 C27_2 1.390(4) . ?
C29_2 C30_2 1.394(4) . ?
C29_2 C32_2 1.484(4) . ?
C27_2 H27_2 0.9500 . ?
C27_2 C26_2 1.385(4) . ?
C30_2 H30_2 0.9500 . ?
C30_2 C25_2 1.393(4) . ?
C32_2 H32_2 0.9500 . ?
C32_2 C33_2 1.319(5) . ?
C26_2 H26_2 0.9500 . ?
C26_2 C25_2 1.394(4) . ?
C25_2 C5_2 1.489(4) . ?
C33_2 H33A_2 0.9500 . ?
C33_2 H33B_2 0.9500 . ?
C5_2 C4_2 1.399(4) . ?
C5_2 C6_2 1.397(4) . ?
C4_2 H4A_2 0.9500 . ?
C4_2 C3_2 1.391(4) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C1_2 1.388(4) . ?
C3_2 C7_2 1.489(4) . ?
C1_2 C16_2 1.480(4) . ?
C7_2 C8_2 1.388(4) . ?
C7_2 C12_2 1.390(4) . ?
C16_2 C21_2 1.389(4) . ?
C16_2 C17_2 1.391(4) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.397(4) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C11_2 1.382(4) . ?
C21_2 H21_2 0.9500 . ?
C21_2 C20_2 1.398(4) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.376(4) . ?
C9_2 C10_2 1.393(4) . ?
C9_2 C14B_2 1.491(18) . ?
C9_2 C14A_2 1.488(5) . ?
C11_2 H11_2 0.9500 . ?
C11_2 C10_2 1.392(4) . ?
C20_2 C19_2 1.411(4) . ?
C20_2 C23_2 1.473(4) . ?
C18_2 H18_2 0.9500 . ?
C18_2 C19_2 1.401(4) . ?
C10_2 C13_2 1.489(4) . ?
C14B_2 H14B_2 0.9500 . ?
C14B_2 C15B_2 1.285(18) . ?
C14A_2 H14A_2 0.9500 . ?
C14A_2 C15A_2 1.286(7) . ?
C19_2 C22_2 1.487(4) . ?
C23_2 H23_2 0.9500 . ?
C23_2 C24_2 1.312(5) . ?
C13_2 O1_2 1.200(4) . ?
C13_2 O2_2 1.328(4) . ?
C15B_2 H15A_2 0.9500 . ?
C15B_2 H15B_2 0.9500 . ?
C15A_2 H15C_2 0.9500 . ?
C15A_2 H15D_2 0.9500 . ?
C22_2 O6_2 1.327(4) . ?
C22_2 O5_2 1.210(4) . ?
C24_2 H24A_2 0.9500 . ?
C24_2 H24B_2 0.9500 . ?
O2_2 H2A_2 0.8400 . ?
O6_2 H6A_2 0.8400 . ?
C15_3 H15A_3 0.9500 . ?
C15_3 H15B_3 0.9500 . ?
C15_3 C14_3 1.314(5) . ?
O3_3 C31_3 1.207(3) . ?
C31_3 O4_3 1.331(3) . ?
C31_3 C28_3 1.499(4) . ?
O4_3 H4_3 0.8400 . ?
C28_3 C27_3 1.402(4) . ?
C28_3 C29_3 1.393(4) . ?
C27_3 C26_3 1.395(4) . ?
C27_3 C32_3 1.481(4) . ?
C29_3 H29_3 0.9500 . ?
C29_3 C30_3 1.382(4) . ?
C26_3 H26_3 0.9500 . ?
C26_3 C25_3 1.391(4) . ?
C32_3 H32_3 0.9500 . ?
C32_3 C33_3 1.314(5) . ?
C30_3 H30_3 0.9500 . ?
C30_3 C25_3 1.395(4) . ?
C25_3 C5_3 1.491(3) . ?
C33_3 H33A_3 0.9500 . ?
C33_3 H33B_3 0.9500 . ?
C5_3 C6_3 1.397(4) . ?
C5_3 C4_3 1.400(4) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C1_3 1.398(4) . ?
C4_3 H4A_3 0.9500 . ?
C4_3 C3_3 1.396(4) . ?
C1_3 C7_3 1.476(4) . ?
C1_3 C2_3 1.396(4) . ?
C3_3 C2_3 1.397(4) . ?
C3_3 C16_3 1.477(4) . ?
C7_3 C8_3 1.400(4) . ?
C7_3 C12_3 1.404(4) . ?
C2_3 H2_3 0.9500 . ?
C16_3 C21_3 1.396(4) . ?
C16_3 C17_3 1.398(4) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.391(4) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C11_3 1.380(4) . ?
C21_3 H21_3 0.9500 . ?
C21_3 C20_3 1.398(4) . ?
C17_3 H17_3 0.9500 . ?
C17_3 C18_3 1.375(4) . ?
C9_3 C10_3 1.407(4) . ?
C9_3 C14_3 1.492(4) . ?
C11_3 H11_3 0.9500 . ?
C11_3 C10_3 1.395(4) . ?
C20_3 C19_3 1.411(4) . ?
C20_3 C23_3 1.477(5) . ?
C18_3 H18_3 0.9500 . ?
C18_3 C19_3 1.398(4) . ?
C10_3 C13_3 1.488(4) . ?
C14_3 H14_3 0.9500 . ?
C19_3 C22_3 1.490(4) . ?
C23_3 H23_3 0.9500 . ?
C23_3 C24_3 1.239(6) . ?
C13_3 O5_3 1.332(4) . ?
C13_3 O6_3 1.206(4) . ?
C22_3 O2_3 1.209(4) . ?
C22_3 O1_3 1.323(4) . ?
C24_3 H24A_3 0.9500 . ?
C24_3 H24B_3 0.9500 . ?
O5_3 H5_3 0.8400 . ?
O1_3 H1_3 0.8400 . ?
C18B_4 H18A_4 0.9500 . ?
C18B_4 H18B_4 0.9500 . ?
C18B_4 C17B_4 1.278(14) . ?
O3_4 C8_4 1.234(3) . ?
C8_4 N2_4 1.341(4) . ?
C8_4 C5_4 1.502(4) . ?
N2_4 H2_4 0.8800 . ?
N2_4 C13_4 1.460(4) . ?
C5_4 C6_4 1.389(4) . ?
C5_4 C4_4 1.393(4) . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C13_4 C14_4 1.499(5) . ?
C6_4 H6_4 0.9500 . ?
C6_4 C1_4 1.397(4) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C3_4 1.399(4) . ?
C14_4 H14_4 0.9500 . ?
C14_4 C15_4 1.310(5) . ?
C1_4 C9_4 1.502(4) . ?
C1_4 C2_4 1.394(4) . ?
C3_4 C2_4 1.390(4) . ?
C3_4 C7_4 1.503(4) . ?
C15_4 H15A_4 0.9500 . ?
C15_4 H15B_4 0.9500 . ?
C9_4 O2_4 1.229(3) . ?
C9_4 N3_4 1.332(3) . ?
C2_4 H2A_4 0.9500 . ?
C7_4 O1_4 1.228(4) . ?
C7_4 N1_4 1.333(4) . ?
N3_4 H3_4 0.8800 . ?
N3_4 C10_4 1.468(3) . ?
N1_4 H1_4 0.8800 . ?
N1_4 C16_4 1.460(4) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C10_4 C11_4 1.489(5) . ?
C16_4 H16A_4 0.9900 . ?
C16_4 H16B_4 0.9900 . ?
C16_4 C17B_4 1.414(13) . ?
C16_4 C17A_4 1.528(15) . ?
C11_4 H11_4 0.9500 . ?
C11_4 C12_4 1.299(6) . ?
C17B_4 H17B_4 0.9500 . ?
C17A_4 H17A_4 0.9500 . ?
C17A_4 C18A_4 1.324(14) . ?
C12_4 H12A_4 0.9500 . ?
C12_4 H12B_4 0.9500 . ?
C18A_4 H18C_4 0.9500 . ?
C18A_4 H18D_4 0.9500 . ?

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
C12_1 C13_1 H13_1 117.1 . . ?
C14_1 C13_1 H13_1 117.1 . . ?
C14_1 C13_1 C12_1 125.8(5) . . ?
O2_1 C7_1 C1_1 121.1(2) . . ?
O2_1 C7_1 N1_1 121.8(3) . . ?
N1_1 C7_1 C1_1 117.1(2) . . ?
C2_1 C1_1 C7_1 117.8(2) . . ?
C2_1 C1_1 C6_1 119.5(2) . . ?
C6_1 C1_1 C7_1 122.5(2) . . ?
C7_1 N1_1 H1_1 118.6 . . ?
C7_1 N1_1 C8_1 122.8(2) . . ?
C8_1 N1_1 H1_1 118.6 . . ?
C1_1 C2_1 H2_1 119.9 . . ?
C1_1 C2_1 C3_1 120.1(2) . . ?
C3_1 C2_1 H2_1 119.9 . . ?
C1_1 C6_1 H6_1 119.8 . . ?
C5_1 C6_1 C1_1 120.5(2) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
N1_1 C8_1 H8A_1 109.0 . . ?
N1_1 C8_1 H8B_1 109.0 . . ?
N1_1 C8_1 C9_1 112.9(3) . . ?
H8A_1 C8_1 H8B_1 107.8 . . ?
C9_1 C8_1 H8A_1 109.0 . . ?
C9_1 C8_1 H8B_1 109.0 . . ?
C2_1 C3_1 C11_1 123.4(2) . . ?
C4_1 C3_1 C2_1 119.6(3) . . ?
C4_1 C3_1 C11_1 116.9(2) . . ?
C6_1 C5_1 C15_1 117.4(2) . . ?
C4_1 C5_1 C6_1 119.4(2) . . ?
C4_1 C5_1 C15_1 123.2(2) . . ?
C8_1 C9_1 H9_1 116.6 . . ?
C10_1 C9_1 C8_1 126.8(5) . . ?
C10_1 C9_1 H9_1 116.6 . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 C3_1 120.7(2) . . ?
C5_1 C4_1 H4_1 119.6 . . ?
O3_1 C11_1 C3_1 120.9(3) . . ?
O3_1 C11_1 N2_1 120.6(3) . . ?
N2_1 C11_1 C3_1 118.5(2) . . ?
O1_1 C15_1 C5_1 120.8(2) . . ?
O1_1 C15_1 N3_1 121.3(2) . . ?
N3_1 C15_1 C5_1 117.9(2) . . ?
C9_1 C10_1 H10A_1 120.0 . . ?
C9_1 C10_1 H10B_1 120.0 . . ?
H10A_1 C10_1 H10B_1 120.0 . . ?
C11_1 N2_1 H2A_1 119.7 . . ?
C11_1 N2_1 C12_1 120.6(2) . . ?
C12_1 N2_1 H2A_1 119.7 . . ?
C15_1 N3_1 H3_1 119.3 . . ?
C15_1 N3_1 C16_1 121.5(2) . . ?
C16_1 N3_1 H3_1 119.3 . . ?
C13_1 C12_1 H12A_1 108.9 . . ?
C13_1 C12_1 H12B_1 108.9 . . ?
N2_1 C12_1 C13_1 113.4(3) . . ?
N2_1 C12_1 H12A_1 108.9 . . ?
N2_1 C12_1 H12B_1 108.9 . . ?
H12A_1 C12_1 H12B_1 107.7 . . ?
N3_1 C16_1 H16A_1 108.6 . . ?
N3_1 C16_1 H16B_1 108.6 . . ?
N3_1 C16_1 C17_1 114.7(3) . . ?
H16A_1 C16_1 H16B_1 107.6 . . ?
C17_1 C16_1 H16A_1 108.6 . . ?
C17_1 C16_1 H16B_1 108.6 . . ?
C16_1 C17_1 H17_1 116.7 . . ?
C18_1 C17_1 C16_1 126.6(3) . . ?
C18_1 C17_1 H17_1 116.7 . . ?
C13_1 C14_1 H14A_1 120.0 . . ?
C13_1 C14_1 H14B_1 120.0 . . ?
H14A_1 C14_1 H14B_1 120.0 . . ?
C17_1 C18_1 H18A_1 120.0 . . ?
C17_1 C18_1 H18B_1 120.0 . . ?
H18A_1 C18_1 H18B_1 120.0 . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 C3_2 121.0(2) . . ?
C31_2 O4_2 H4_2 109.5 . . ?
O4_2 C31_2 C28_2 112.1(2) . . ?
O3_2 C31_2 O4_2 123.3(3) . . ?
O3_2 C31_2 C28_2 124.6(3) . . ?
C29_2 C28_2 C31_2 122.7(2) . . ?
C27_2 C28_2 C31_2 118.8(3) . . ?
C27_2 C28_2 C29_2 118.5(2) . . ?
C28_2 C29_2 C32_2 123.6(2) . . ?
C30_2 C29_2 C28_2 118.2(2) . . ?
C30_2 C29_2 C32_2 118.2(2) . . ?
C28_2 C27_2 H27_2 119.0 . . ?
C26_2 C27_2 C28_2 121.9(3) . . ?
C26_2 C27_2 H27_2 119.0 . . ?
C29_2 C30_2 H30_2 118.4 . . ?
C25_2 C30_2 C29_2 123.2(3) . . ?
C25_2 C30_2 H30_2 118.4 . . ?
C29_2 C32_2 H32_2 118.1 . . ?
C33_2 C32_2 C29_2 123.8(3) . . ?
C33_2 C32_2 H32_2 118.1 . . ?
C27_2 C26_2 H26_2 119.7 . . ?
C27_2 C26_2 C25_2 120.6(2) . . ?
C25_2 C26_2 H26_2 119.7 . . ?
C30_2 C25_2 C26_2 117.6(2) . . ?
C30_2 C25_2 C5_2 121.5(2) . . ?
C26_2 C25_2 C5_2 120.9(2) . . ?
C32_2 C33_2 H33A_2 120.0 . . ?
C32_2 C33_2 H33B_2 120.0 . . ?
H33A_2 C33_2 H33B_2 120.0 . . ?
C4_2 C5_2 C25_2 121.4(2) . . ?
C6_2 C5_2 C25_2 120.9(2) . . ?
C6_2 C5_2 C4_2 117.7(2) . . ?
C5_2 C4_2 H4A_2 118.7 . . ?
C3_2 C4_2 C5_2 122.6(2) . . ?
C3_2 C4_2 H4A_2 118.7 . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 C5_2 121.6(2) . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C2_2 C3_2 C7_2 120.8(2) . . ?
C4_2 C3_2 C2_2 118.0(2) . . ?
C4_2 C3_2 C7_2 121.2(2) . . ?
C2_2 C1_2 C16_2 120.6(2) . . ?
C6_2 C1_2 C2_2 119.2(2) . . ?
C6_2 C1_2 C16_2 120.3(2) . . ?
C8_2 C7_2 C3_2 122.3(2) . . ?
C8_2 C7_2 C12_2 116.9(3) . . ?
C12_2 C7_2 C3_2 120.7(2) . . ?
C21_2 C16_2 C1_2 120.7(2) . . ?
C21_2 C16_2 C17_2 117.7(2) . . ?
C17_2 C16_2 C1_2 121.7(2) . . ?
C7_2 C8_2 H8_2 118.4 . . ?
C7_2 C8_2 C9_2 123.3(3) . . ?
C9_2 C8_2 H8_2 118.4 . . ?
C7_2 C12_2 H12_2 119.5 . . ?
C11_2 C12_2 C7_2 121.0(3) . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C16_2 C21_2 H21_2 118.3 . . ?
C16_2 C21_2 C20_2 123.4(3) . . ?
C20_2 C21_2 H21_2 118.3 . . ?
C16_2 C17_2 H17_2 119.5 . . ?
C18_2 C17_2 C16_2 120.9(3) . . ?
C18_2 C17_2 H17_2 119.5 . . ?
C8_2 C9_2 C14B_2 114.7(15) . . ?
C8_2 C9_2 C14A_2 118.7(3) . . ?
C10_2 C9_2 C8_2 118.6(3) . . ?
C10_2 C9_2 C14B_2 123.9(14) . . ?
C10_2 C9_2 C14A_2 122.7(3) . . ?
C12_2 C11_2 H11_2 119.3 . . ?
C12_2 C11_2 C10_2 121.5(3) . . ?
C10_2 C11_2 H11_2 119.3 . . ?
C21_2 C20_2 C19_2 117.5(2) . . ?
C21_2 C20_2 C23_2 119.0(3) . . ?
C19_2 C20_2 C23_2 123.5(3) . . ?
C17_2 C18_2 H18_2 119.4 . . ?
C17_2 C18_2 C19_2 121.2(3) . . ?
C19_2 C18_2 H18_2 119.4 . . ?
C9_2 C10_2 C13_2 122.1(3) . . ?
C11_2 C10_2 C9_2 118.7(3) . . ?
C11_2 C10_2 C13_2 119.1(3) . . ?
C9_2 C14B_2 H14B_2 114.7 . . ?
C15B_2 C14B_2 C9_2 131(3) . . ?
C15B_2 C14B_2 H14B_2 114.7 . . ?
C9_2 C14A_2 H14A_2 118.5 . . ?
C15A_2 C14A_2 C9_2 123.0(5) . . ?
C15A_2 C14A_2 H14A_2 118.5 . . ?
C20_2 C19_2 C22_2 122.4(3) . . ?
C18_2 C19_2 C20_2 119.3(2) . . ?
C18_2 C19_2 C22_2 118.3(3) . . ?
C20_2 C23_2 H23_2 118.2 . . ?
C24_2 C23_2 C20_2 123.5(3) . . ?
C24_2 C23_2 H23_2 118.2 . . ?
O1_2 C13_2 C10_2 125.2(3) . . ?
O1_2 C13_2 O2_2 123.0(3) . . ?
O2_2 C13_2 C10_2 111.8(3) . . ?
C14B_2 C15B_2 H15A_2 120.0 . . ?
C14B_2 C15B_2 H15B_2 120.0 . . ?
H15A_2 C15B_2 H15B_2 120.0 . . ?
C14A_2 C15A_2 H15C_2 120.0 . . ?
C14A_2 C15A_2 H15D_2 120.0 . . ?
H15C_2 C15A_2 H15D_2 120.0 . . ?
O6_2 C22_2 C19_2 112.6(2) . . ?
O5_2 C22_2 C19_2 124.8(3) . . ?
O5_2 C22_2 O6_2 122.6(3) . . ?
C23_2 C24_2 H24A_2 120.0 . . ?
C23_2 C24_2 H24B_2 120.0 . . ?
H24A_2 C24_2 H24B_2 120.0 . . ?
C13_2 O2_2 H2A_2 109.5 . . ?
C22_2 O6_2 H6A_2 109.5 . . ?
H15A_3 C15_3 H15B_3 120.0 . . ?
C14_3 C15_3 H15A_3 120.0 . . ?
C14_3 C15_3 H15B_3 120.0 . . ?
O3_3 C31_3 O4_3 123.2(2) . . ?
O3_3 C31_3 C28_3 125.1(3) . . ?
O4_3 C31_3 C28_3 111.7(2) . . ?
C31_3 O4_3 H4_3 109.5 . . ?
C27_3 C28_3 C31_3 122.0(2) . . ?
C29_3 C28_3 C31_3 118.5(2) . . ?
C29_3 C28_3 C27_3 119.4(2) . . ?
C28_3 C27_3 C32_3 123.7(2) . . ?
C26_3 C27_3 C28_3 118.1(2) . . ?
C26_3 C27_3 C32_3 118.2(2) . . ?
C28_3 C29_3 H29_3 119.5 . . ?
C30_3 C29_3 C28_3 121.1(2) . . ?
C30_3 C29_3 H29_3 119.5 . . ?
C27_3 C26_3 H26_3 118.4 . . ?
C25_3 C26_3 C27_3 123.2(2) . . ?
C25_3 C26_3 H26_3 118.4 . . ?
C27_3 C32_3 H32_3 118.2 . . ?
C33_3 C32_3 C27_3 123.7(3) . . ?
C33_3 C32_3 H32_3 118.2 . . ?
C29_3 C30_3 H30_3 119.5 . . ?
C29_3 C30_3 C25_3 120.9(2) . . ?
C25_3 C30_3 H30_3 119.5 . . ?
C26_3 C25_3 C30_3 117.2(2) . . ?
C26_3 C25_3 C5_3 121.8(2) . . ?
C30_3 C25_3 C5_3 120.9(2) . . ?
C32_3 C33_3 H33A_3 120.0 . . ?
C32_3 C33_3 H33B_3 120.0 . . ?
H33A_3 C33_3 H33B_3 120.0 . . ?
C6_3 C5_3 C25_3 121.5(2) . . ?
C6_3 C5_3 C4_3 117.9(2) . . ?
C4_3 C5_3 C25_3 120.6(2) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C5_3 C6_3 C1_3 121.3(2) . . ?
C1_3 C6_3 H6_3 119.4 . . ?
C5_3 C4_3 H4A_3 119.0 . . ?
C3_3 C4_3 C5_3 122.0(2) . . ?
C3_3 C4_3 H4A_3 119.0 . . ?
C6_3 C1_3 C7_3 120.3(2) . . ?
C2_3 C1_3 C6_3 119.5(2) . . ?
C2_3 C1_3 C7_3 120.2(2) . . ?
C4_3 C3_3 C2_3 118.7(2) . . ?
C4_3 C3_3 C16_3 120.7(2) . . ?
C2_3 C3_3 C16_3 120.6(2) . . ?
C8_3 C7_3 C1_3 121.0(2) . . ?
C8_3 C7_3 C12_3 117.6(2) . . ?
C12_3 C7_3 C1_3 121.3(2) . . ?
C1_3 C2_3 C3_3 120.6(2) . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C21_3 C16_3 C3_3 121.1(3) . . ?
C21_3 C16_3 C17_3 117.6(3) . . ?
C17_3 C16_3 C3_3 121.2(3) . . ?
C7_3 C8_3 H8_3 118.6 . . ?
C9_3 C8_3 C7_3 122.9(3) . . ?
C9_3 C8_3 H8_3 118.6 . . ?
C7_3 C12_3 H12_3 120.0 . . ?
C11_3 C12_3 C7_3 120.1(3) . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C16_3 C21_3 H21_3 118.4 . . ?
C16_3 C21_3 C20_3 123.2(3) . . ?
C20_3 C21_3 H21_3 118.4 . . ?
C16_3 C17_3 H17_3 119.6 . . ?
C18_3 C17_3 C16_3 120.8(3) . . ?
C18_3 C17_3 H17_3 119.6 . . ?
C8_3 C9_3 C10_3 118.5(3) . . ?
C8_3 C9_3 C14_3 118.3(3) . . ?
C10_3 C9_3 C14_3 123.2(2) . . ?
C12_3 C11_3 H11_3 119.1 . . ?
C12_3 C11_3 C10_3 121.9(3) . . ?
C10_3 C11_3 H11_3 119.1 . . ?
C21_3 C20_3 C19_3 117.5(3) . . ?
C21_3 C20_3 C23_3 118.4(3) . . ?
C19_3 C20_3 C23_3 124.0(3) . . ?
C17_3 C18_3 H18_3 119.4 . . ?
C17_3 C18_3 C19_3 121.2(3) . . ?
C19_3 C18_3 H18_3 119.4 . . ?
C9_3 C10_3 C13_3 122.2(3) . . ?
C11_3 C10_3 C9_3 119.0(2) . . ?
C11_3 C10_3 C13_3 118.8(3) . . ?
C15_3 C14_3 C9_3 124.0(3) . . ?
C15_3 C14_3 H14_3 118.0 . . ?
C9_3 C14_3 H14_3 118.0 . . ?
C20_3 C19_3 C22_3 122.4(3) . . ?
C18_3 C19_3 C20_3 119.7(3) . . ?
C18_3 C19_3 C22_3 117.9(3) . . ?
C20_3 C23_3 H23_3 114.8 . . ?
C24_3 C23_3 C20_3 130.5(4) . . ?
C24_3 C23_3 H23_3 114.8 . . ?
O5_3 C13_3 C10_3 112.2(2) . . ?
O6_3 C13_3 C10_3 125.3(3) . . ?
O6_3 C13_3 O5_3 122.5(3) . . ?
O2_3 C22_3 C19_3 125.4(3) . . ?
O2_3 C22_3 O1_3 122.8(3) . . ?
O1_3 C22_3 C19_3 111.9(3) . . ?
C23_3 C24_3 H24A_3 120.0 . . ?
C23_3 C24_3 H24B_3 120.0 . . ?
H24A_3 C24_3 H24B_3 120.0 . . ?
C13_3 O5_3 H5_3 109.5 . . ?
C22_3 O1_3 H1_3 109.5 . . ?
H18A_4 C18B_4 H18B_4 120.0 . . ?
C17B_4 C18B_4 H18A_4 120.0 . . ?
C17B_4 C18B_4 H18B_4 120.0 . . ?
O3_4 C8_4 N2_4 119.8(3) . . ?
O3_4 C8_4 C5_4 121.6(3) . . ?
N2_4 C8_4 C5_4 118.6(2) . . ?
C8_4 N2_4 H2_4 119.6 . . ?
C8_4 N2_4 C13_4 120.9(2) . . ?
C13_4 N2_4 H2_4 119.6 . . ?
C6_4 C5_4 C8_4 122.7(2) . . ?
C6_4 C5_4 C4_4 120.1(2) . . ?
C4_4 C5_4 C8_4 117.2(2) . . ?
N2_4 C13_4 H13A_4 109.1 . . ?
N2_4 C13_4 H13B_4 109.1 . . ?
N2_4 C13_4 C14_4 112.7(3) . . ?
H13A_4 C13_4 H13B_4 107.8 . . ?
C14_4 C13_4 H13A_4 109.1 . . ?
C14_4 C13_4 H13B_4 109.1 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0(2) . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C5_4 C4_4 H4_4 119.8 . . ?
C5_4 C4_4 C3_4 120.4(3) . . ?
C3_4 C4_4 H4_4 119.8 . . ?
C13_4 C14_4 H14_4 118.2 . . ?
C15_4 C14_4 C13_4 123.5(4) . . ?
C15_4 C14_4 H14_4 118.2 . . ?
C6_4 C1_4 C9_4 116.8(2) . . ?
C2_4 C1_4 C6_4 119.4(2) . . ?
C2_4 C1_4 C9_4 123.8(2) . . ?
C4_4 C3_4 C7_4 123.5(3) . . ?
C2_4 C3_4 C4_4 118.9(3) . . ?
C2_4 C3_4 C7_4 117.6(2) . . ?
C14_4 C15_4 H15A_4 120.0 . . ?
C14_4 C15_4 H15B_4 120.0 . . ?
H15A_4 C15_4 H15B_4 120.0 . . ?
O2_4 C9_4 C1_4 121.3(2) . . ?
O2_4 C9_4 N3_4 121.1(2) . . ?
N3_4 C9_4 C1_4 117.6(2) . . ?
C1_4 C2_4 H2A_4 119.4 . . ?
C3_4 C2_4 C1_4 121.1(2) . . ?
C3_4 C2_4 H2A_4 119.4 . . ?
O1_4 C7_4 C3_4 120.8(3) . . ?
O1_4 C7_4 N1_4 122.0(3) . . ?
N1_4 C7_4 C3_4 117.2(3) . . ?
C9_4 N3_4 H3_4 119.2 . . ?
C9_4 N3_4 C10_4 121.6(2) . . ?
C10_4 N3_4 H3_4 119.2 . . ?
C7_4 N1_4 H1_4 118.8 . . ?
C7_4 N1_4 C16_4 122.3(3) . . ?
C16_4 N1_4 H1_4 118.8 . . ?
N3_4 C10_4 H10A_4 109.2 . . ?
N3_4 C10_4 H10B_4 109.2 . . ?
N3_4 C10_4 C11_4 111.9(3) . . ?
H10A_4 C10_4 H10B_4 107.9 . . ?
C11_4 C10_4 H10A_4 109.2 . . ?
C11_4 C10_4 H10B_4 109.2 . . ?
N1_4 C16_4 H16A_4 110.4 . . ?
N1_4 C16_4 H16B_4 110.4 . . ?
N1_4 C16_4 C17A_4 106.8(7) . . ?
H16A_4 C16_4 H16B_4 108.6 . . ?
C17B_4 C16_4 N1_4 128.3(7) . . ?
C17A_4 C16_4 H16A_4 110.4 . . ?
C17A_4 C16_4 H16B_4 110.4 . . ?
C10_4 C11_4 H11_4 117.7 . . ?
C12_4 C11_4 C10_4 124.5(4) . . ?
C12_4 C11_4 H11_4 117.7 . . ?
C18B_4 C17B_4 C16_4 113.3(9) . . ?
C18B_4 C17B_4 H17B_4 123.4 . . ?
C16_4 C17B_4 H17B_4 123.4 . . ?
C16_4 C17A_4 H17A_4 112.2 . . ?
C18A_4 C17A_4 C16_4 135.5(17) . . ?
C18A_4 C17A_4 H17A_4 112.2 . . ?
C11_4 C12_4 H12A_4 120.0 . . ?
C11_4 C12_4 H12B_4 120.0 . . ?
H12A_4 C12_4 H12B_4 120.0 . . ?
C17A_4 C18A_4 H18C_4 120.0 . . ?
C17A_4 C18A_4 H18D_4 120.0 . . ?
H18C_4 C18A_4 H18D_4 120.0 . . ?

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
O2_1 C7_1 C1_1 C2_1 1.3(4) . . . . ?
O2_1 C7_1 C1_1 C6_1 -175.6(3) . . . . ?
O2_1 C7_1 N1_1 C8_1 3.4(5) . . . . ?
C7_1 C1_1 C2_1 C3_1 -176.0(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 176.2(3) . . . . ?
C7_1 N1_1 C8_1 C9_1 90.7(4) . . . . ?
C1_1 C7_1 N1_1 C8_1 -176.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(4) . . . . ?
C1_1 C2_1 C3_1 C11_1 177.2(3) . . . . ?
C1_1 C6_1 C5_1 C4_1 -0.1(4) . . . . ?
C1_1 C6_1 C5_1 C15_1 -177.7(2) . . . . ?
N1_1 C7_1 C1_1 C2_1 -178.9(3) . . . . ?
N1_1 C7_1 C1_1 C6_1 4.3(4) . . . . ?
N1_1 C8_1 C9_1 C10_1 -139.6(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.6(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(4) . . . . ?
C2_1 C3_1 C11_1 O3_1 -173.3(3) . . . . ?
C2_1 C3_1 C11_1 N2_1 6.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.9(4) . . . . ?
C6_1 C5_1 C4_1 C3_1 0.4(4) . . . . ?
C6_1 C5_1 C15_1 O1_1 -9.9(4) . . . . ?
C6_1 C5_1 C15_1 N3_1 168.8(3) . . . . ?
C3_1 C11_1 N2_1 C12_1 -177.3(3) . . . . ?
C5_1 C15_1 N3_1 C16_1 -176.0(3) . . . . ?
C4_1 C3_1 C11_1 O3_1 4.6(4) . . . . ?
C4_1 C3_1 C11_1 N2_1 -175.7(3) . . . . ?
C4_1 C5_1 C15_1 O1_1 172.6(3) . . . . ?
C4_1 C5_1 C15_1 N3_1 -8.7(4) . . . . ?
C11_1 C3_1 C4_1 C5_1 -178.0(3) . . . . ?
C11_1 N2_1 C12_1 C13_1 80.5(4) . . . . ?
C15_1 C5_1 C4_1 C3_1 177.9(3) . . . . ?
C15_1 N3_1 C16_1 C17_1 -90.8(4) . . . . ?
O3_1 C11_1 N2_1 C12_1 2.4(5) . . . . ?
O1_1 C15_1 N3_1 C16_1 2.8(5) . . . . ?
N3_1 C16_1 C17_1 C18_1 1.1(5) . . . . ?
C14_1 C13_1 C12_1 N2_1 -117.1(6) . . . . ?
C2_2 C3_2 C7_2 C8_2 13.5(4) . . . . ?
C2_2 C3_2 C7_2 C12_2 -169.1(3) . . . . ?
C2_2 C1_2 C16_2 C21_2 147.7(3) . . . . ?
C2_2 C1_2 C16_2 C17_2 -32.4(4) . . . . ?
O4_2 C31_2 C28_2 C29_2 170.6(3) . . . . ?
O4_2 C31_2 C28_2 C27_2 -7.7(4) . . . . ?
C31_2 C28_2 C29_2 C30_2 -176.4(3) . . . . ?
C31_2 C28_2 C29_2 C32_2 0.9(4) . . . . ?
C31_2 C28_2 C27_2 C26_2 176.6(3) . . . . ?
O3_2 C31_2 C28_2 C29_2 -9.3(5) . . . . ?
O3_2 C31_2 C28_2 C27_2 172.4(3) . . . . ?
C28_2 C29_2 C30_2 C25_2 -0.4(4) . . . . ?
C28_2 C29_2 C32_2 C33_2 144.5(3) . . . . ?
C28_2 C27_2 C26_2 C25_2 -0.1(5) . . . . ?
C29_2 C28_2 C27_2 C26_2 -1.7(4) . . . . ?
C29_2 C30_2 C25_2 C26_2 -1.4(4) . . . . ?
C29_2 C30_2 C25_2 C5_2 175.7(3) . . . . ?
C27_2 C28_2 C29_2 C30_2 1.9(4) . . . . ?
C27_2 C28_2 C29_2 C32_2 179.3(3) . . . . ?
C27_2 C26_2 C25_2 C30_2 1.7(4) . . . . ?
C27_2 C26_2 C25_2 C5_2 -175.5(3) . . . . ?
C30_2 C29_2 C32_2 C33_2 -38.1(4) . . . . ?
C30_2 C25_2 C5_2 C4_2 17.5(4) . . . . ?
C30_2 C25_2 C5_2 C6_2 -160.0(3) . . . . ?
C32_2 C29_2 C30_2 C25_2 -177.8(3) . . . . ?
C26_2 C25_2 C5_2 C4_2 -165.4(3) . . . . ?
C26_2 C25_2 C5_2 C6_2 17.1(4) . . . . ?
C25_2 C5_2 C4_2 C3_2 -176.4(3) . . . . ?
C25_2 C5_2 C6_2 C1_2 177.9(3) . . . . ?
C5_2 C4_2 C3_2 C2_2 -1.9(4) . . . . ?
C5_2 C4_2 C3_2 C7_2 178.4(3) . . . . ?
C5_2 C6_2 C1_2 C2_2 -1.0(4) . . . . ?
C5_2 C6_2 C1_2 C16_2 179.4(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(4) . . . . ?
C4_2 C3_2 C7_2 C8_2 -166.8(3) . . . . ?
C4_2 C3_2 C7_2 C12_2 10.7(4) . . . . ?
C6_2 C5_2 C4_2 C3_2 1.2(4) . . . . ?
C6_2 C1_2 C16_2 C21_2 -32.7(4) . . . . ?
C6_2 C1_2 C16_2 C17_2 147.2(3) . . . . ?
C3_2 C2_2 C1_2 C6_2 0.2(4) . . . . ?
C3_2 C2_2 C1_2 C16_2 179.8(3) . . . . ?
C3_2 C7_2 C8_2 C9_2 177.5(3) . . . . ?
C3_2 C7_2 C12_2 C11_2 -176.3(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(4) . . . . ?
C1_2 C2_2 C3_2 C7_2 -179.1(3) . . . . ?
C1_2 C16_2 C21_2 C20_2 179.9(3) . . . . ?
C1_2 C16_2 C17_2 C18_2 178.1(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 -2.1(5) . . . . ?
C7_2 C8_2 C9_2 C14B_2 -163.6(19) . . . . ?
C7_2 C8_2 C9_2 C14A_2 176.0(5) . . . . ?
C7_2 C12_2 C11_2 C10_2 -0.3(5) . . . . ?
C16_2 C21_2 C20_2 C19_2 2.5(4) . . . . ?
C16_2 C21_2 C20_2 C23_2 179.9(3) . . . . ?
C16_2 C17_2 C18_2 C19_2 1.4(5) . . . . ?
C8_2 C7_2 C12_2 C11_2 1.3(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 3.0(5) . . . . ?
C8_2 C9_2 C10_2 C13_2 -178.8(3) . . . . ?
C8_2 C9_2 C14B_2 C15B_2 -49(4) . . . . ?
C8_2 C9_2 C14A_2 C15A_2 -45.9(9) . . . . ?
C12_2 C7_2 C8_2 C9_2 -0.1(5) . . . . ?
C12_2 C11_2 C10_2 C9_2 -1.9(5) . . . . ?
C12_2 C11_2 C10_2 C13_2 179.9(3) . . . . ?
C21_2 C16_2 C17_2 C18_2 -2.0(4) . . . . ?
C21_2 C20_2 C19_2 C18_2 -3.1(4) . . . . ?
C21_2 C20_2 C19_2 C22_2 175.6(3) . . . . ?
C21_2 C20_2 C23_2 C24_2 32.7(5) . . . . ?
C17_2 C16_2 C21_2 C20_2 0.0(4) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.2(4) . . . . ?
C17_2 C18_2 C19_2 C22_2 -177.5(3) . . . . ?
C9_2 C10_2 C13_2 O1_2 -5.1(5) . . . . ?
C9_2 C10_2 C13_2 O2_2 175.6(3) . . . . ?
C11_2 C10_2 C13_2 O1_2 173.1(3) . . . . ?
C11_2 C10_2 C13_2 O2_2 -6.2(4) . . . . ?
C20_2 C19_2 C22_2 O6_2 -166.8(3) . . . . ?
C20_2 C19_2 C22_2 O5_2 12.1(5) . . . . ?
C18_2 C19_2 C22_2 O6_2 11.9(4) . . . . ?
C18_2 C19_2 C22_2 O5_2 -169.3(3) . . . . ?
C10_2 C9_2 C14B_2 C15B_2 150(3) . . . . ?
C10_2 C9_2 C14A_2 C15A_2 132.1(7) . . . . ?
C14B_2 C9_2 C10_2 C11_2 163(2) . . . . ?
C14B_2 C9_2 C10_2 C13_2 -19(2) . . . . ?
C14A_2 C9_2 C10_2 C11_2 -175.0(5) . . . . ?
C14A_2 C9_2 C10_2 C13_2 3.2(7) . . . . ?
C19_2 C20_2 C23_2 C24_2 -150.1(3) . . . . ?
C23_2 C20_2 C19_2 C18_2 179.7(3) . . . . ?
C23_2 C20_2 C19_2 C22_2 -1.6(4) . . . . ?
O3_3 C31_3 C28_3 C27_3 -5.6(5) . . . . ?
O3_3 C31_3 C28_3 C29_3 170.7(3) . . . . ?
C31_3 C28_3 C27_3 C26_3 176.4(3) . . . . ?
C31_3 C28_3 C27_3 C32_3 -6.2(5) . . . . ?
C31_3 C28_3 C29_3 C30_3 -178.2(3) . . . . ?
O4_3 C31_3 C28_3 C27_3 174.8(3) . . . . ?
O4_3 C31_3 C28_3 C29_3 -8.8(4) . . . . ?
C28_3 C27_3 C26_3 C25_3 1.0(4) . . . . ?
C28_3 C27_3 C32_3 C33_3 144.8(4) . . . . ?
C28_3 C29_3 C30_3 C25_3 2.4(5) . . . . ?
C27_3 C28_3 C29_3 C30_3 -1.7(4) . . . . ?
C27_3 C26_3 C25_3 C30_3 -0.3(4) . . . . ?
C27_3 C26_3 C25_3 C5_3 178.1(3) . . . . ?
C29_3 C28_3 C27_3 C26_3 0.1(4) . . . . ?
C29_3 C28_3 C27_3 C32_3 177.5(3) . . . . ?
C29_3 C30_3 C25_3 C26_3 -1.4(4) . . . . ?
C29_3 C30_3 C25_3 C5_3 -179.8(3) . . . . ?
C26_3 C27_3 C32_3 C33_3 -37.8(5) . . . . ?
C26_3 C25_3 C5_3 C6_3 -4.2(4) . . . . ?
C26_3 C25_3 C5_3 C4_3 175.4(3) . . . . ?
C32_3 C27_3 C26_3 C25_3 -176.6(3) . . . . ?
C30_3 C25_3 C5_3 C6_3 174.2(3) . . . . ?
C30_3 C25_3 C5_3 C4_3 -6.2(4) . . . . ?
C25_3 C5_3 C6_3 C1_3 179.2(3) . . . . ?
C25_3 C5_3 C4_3 C3_3 180.0(3) . . . . ?
C5_3 C6_3 C1_3 C7_3 179.5(3) . . . . ?
C5_3 C6_3 C1_3 C2_3 0.2(4) . . . . ?
C5_3 C4_3 C3_3 C2_3 1.4(4) . . . . ?
C5_3 C4_3 C3_3 C16_3 -178.5(3) . . . . ?
C6_3 C5_3 C4_3 C3_3 -0.4(4) . . . . ?
C6_3 C1_3 C7_3 C8_3 145.1(3) . . . . ?
C6_3 C1_3 C7_3 C12_3 -33.8(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.8(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(4) . . . . ?
C4_3 C3_3 C2_3 C1_3 -1.6(4) . . . . ?
C4_3 C3_3 C16_3 C21_3 29.2(4) . . . . ?
C4_3 C3_3 C16_3 C17_3 -152.8(3) . . . . ?
C1_3 C7_3 C8_3 C9_3 -178.7(3) . . . . ?
C1_3 C7_3 C12_3 C11_3 176.4(3) . . . . ?
C3_3 C16_3 C21_3 C20_3 176.7(3) . . . . ?
C3_3 C16_3 C17_3 C18_3 -176.0(3) . . . . ?
C7_3 C1_3 C2_3 C3_3 -178.5(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 2.6(4) . . . . ?
C7_3 C8_3 C9_3 C14_3 -179.4(3) . . . . ?
C7_3 C12_3 C11_3 C10_3 2.1(4) . . . . ?
C2_3 C1_3 C7_3 C8_3 -35.6(4) . . . . ?
C2_3 C1_3 C7_3 C12_3 145.5(3) . . . . ?
C2_3 C3_3 C16_3 C21_3 -150.7(3) . . . . ?
C2_3 C3_3 C16_3 C17_3 27.4(4) . . . . ?
C16_3 C3_3 C2_3 C1_3 178.3(3) . . . . ?
C16_3 C21_3 C20_3 C19_3 -0.6(4) . . . . ?
C16_3 C21_3 C20_3 C23_3 -177.7(4) . . . . ?
C16_3 C17_3 C18_3 C19_3 -0.7(5) . . . . ?
C8_3 C7_3 C12_3 C11_3 -2.6(4) . . . . ?
C8_3 C9_3 C10_3 C11_3 -3.1(4) . . . . ?
C8_3 C9_3 C10_3 C13_3 175.8(3) . . . . ?
C8_3 C9_3 C14_3 C15_3 31.5(4) . . . . ?
C12_3 C7_3 C8_3 C9_3 0.3(4) . . . . ?
C12_3 C11_3 C10_3 C9_3 0.8(4) . . . . ?
C12_3 C11_3 C10_3 C13_3 -178.1(3) . . . . ?
C21_3 C16_3 C17_3 C18_3 2.1(5) . . . . ?
C21_3 C20_3 C19_3 C18_3 2.0(4) . . . . ?
C21_3 C20_3 C19_3 C22_3 -177.6(3) . . . . ?
C21_3 C20_3 C23_3 C24_3 -7.5(8) . . . . ?
C17_3 C16_3 C21_3 C20_3 -1.5(4) . . . . ?
C17_3 C18_3 C19_3 C20_3 -1.4(5) . . . . ?
C17_3 C18_3 C19_3 C22_3 178.2(3) . . . . ?
C9_3 C10_3 C13_3 O5_3 -161.2(3) . . . . ?
C9_3 C10_3 C13_3 O6_3 17.6(5) . . . . ?
C11_3 C10_3 C13_3 O5_3 17.7(4) . . . . ?
C11_3 C10_3 C13_3 O6_3 -163.5(3) . . . . ?
C20_3 C19_3 C22_3 O2_3 -7.7(5) . . . . ?
C20_3 C19_3 C22_3 O1_3 171.8(3) . . . . ?
C18_3 C19_3 C22_3 O2_3 172.7(3) . . . . ?
C18_3 C19_3 C22_3 O1_3 -7.8(4) . . . . ?
C10_3 C9_3 C14_3 C15_3 -150.7(3) . . . . ?
C14_3 C9_3 C10_3 C11_3 179.0(3) . . . . ?
C14_3 C9_3 C10_3 C13_3 -2.0(4) . . . . ?
C19_3 C20_3 C23_3 C24_3 175.6(6) . . . . ?
C23_3 C20_3 C19_3 C18_3 178.9(4) . . . . ?
C23_3 C20_3 C19_3 C22_3 -0.7(5) . . . . ?
O3_4 C8_4 N2_4 C13_4 -1.7(5) . . . . ?
O3_4 C8_4 C5_4 C6_4 -174.7(3) . . . . ?
O3_4 C8_4 C5_4 C4_4 2.5(4) . . . . ?
C8_4 N2_4 C13_4 C14_4 74.9(4) . . . . ?
C8_4 C5_4 C6_4 C1_4 177.7(3) . . . . ?
C8_4 C5_4 C4_4 C3_4 -177.7(3) . . . . ?
N2_4 C8_4 C5_4 C6_4 4.4(4) . . . . ?
N2_4 C8_4 C5_4 C4_4 -178.3(3) . . . . ?
N2_4 C13_4 C14_4 C15_4 123.8(4) . . . . ?
C5_4 C8_4 N2_4 C13_4 179.1(3) . . . . ?
C5_4 C6_4 C1_4 C9_4 178.8(2) . . . . ?
C5_4 C6_4 C1_4 C2_4 -0.3(4) . . . . ?
C5_4 C4_4 C3_4 C2_4 0.0(4) . . . . ?
C5_4 C4_4 C3_4 C7_4 -179.4(3) . . . . ?
C6_4 C5_4 C4_4 C3_4 -0.4(4) . . . . ?
C6_4 C1_4 C9_4 O2_4 -1.2(4) . . . . ?
C6_4 C1_4 C9_4 N3_4 179.4(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.1(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.5(4) . . . . ?
C4_4 C3_4 C2_4 C1_4 0.3(4) . . . . ?
C4_4 C3_4 C7_4 O1_4 176.6(3) . . . . ?
C4_4 C3_4 C7_4 N1_4 -4.4(5) . . . . ?
C1_4 C9_4 N3_4 C10_4 179.6(3) . . . . ?
C3_4 C7_4 N1_4 C16_4 -179.1(4) . . . . ?
C9_4 C1_4 C2_4 C3_4 -179.2(3) . . . . ?
C9_4 N3_4 C10_4 C11_4 81.5(3) . . . . ?
C2_4 C1_4 C9_4 O2_4 177.9(3) . . . . ?
C2_4 C1_4 C9_4 N3_4 -1.5(4) . . . . ?
C2_4 C3_4 C7_4 O1_4 -2.8(5) . . . . ?
C2_4 C3_4 C7_4 N1_4 176.2(3) . . . . ?
C7_4 C3_4 C2_4 C1_4 179.7(3) . . . . ?
C7_4 N1_4 C16_4 C17B_4 -87.7(9) . . . . ?
C7_4 N1_4 C16_4 C17A_4 -92.6(8) . . . . ?
O2_4 C9_4 N3_4 C10_4 0.2(4) . . . . ?
N3_4 C10_4 C11_4 C12_4 -126.2(4) . . . . ?
O1_4 C7_4 N1_4 C16_4 -0.1(6) . . . . ?
N1_4 C16_4 C17B_4 C18B_4 3.2(16) . . . . ?
N1_4 C16_4 C17A_4 C18A_4 133.7(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 427 electrons were 
found in a volume of 1808Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C21O6H36] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.770 0.000 0.000 1808.4 426.6 '2 C21O6H36'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_ck1222b_1
_audit_block_doi                 10.5517/ccdc.csd.cc2jsk2z
_database_code_depnum_ccdc_archive 'CCDC 2347291'
loop_
_audit_author_name
_audit_author_address
'Krishanu Samanta'
;Dartmouth College
United States of America
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H103 N6 O18, 3[C6H14]'
_chemical_formula_sum            'C107 H98.10 N6 O18'
_chemical_formula_weight         1756.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H53N3O9
_chemical_oxdiff_usercomment     S1-BTAallyl-Isoprene
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4122(8)
_cell_length_b                   21.9201(8)
_cell_length_c                   22.0159(5)
_cell_angle_alpha                60.357(3)
_cell_angle_beta                 83.564(3)
_cell_angle_gamma                74.230(4)
_cell_volume                     5815.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      52.6740
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50666
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         4.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -28.00   0.50   10.00    --  -48.74 -72.00 147.00  156
  2  ω    -68.00  12.00   0.50   10.00    --  -48.74  72.00 -83.00  160
  3  ω    -20.00  70.00   0.50   10.00    --   48.74 -72.00 147.00  180
  4  ω     28.00 112.00   0.50   10.00    --   48.74  72.00 -83.00  168
  5  ω    -91.00 -19.00   0.50   40.00    --  -86.25  72.00 -83.00  144
  6  ω   -150.00 -65.00   0.50   40.00    --  -86.25 -72.00 147.00  170
  7  ω     87.00 164.00   0.50   40.00    --  107.75  72.00 -83.00  154
  8  ω     35.00  91.00   0.50   40.00    --  107.75 -72.00 147.00  112
  9  ω    -26.00  27.00   0.50   10.00    --   48.74 -19.00 150.00  106
 10  ω    -51.00 -14.00   0.50   40.00    --  -86.25  45.00 120.00   74
 11  ω    -71.00 -13.00   0.50   40.00    --  -86.25  61.00  90.00  116
 12  ω     94.00 178.00   0.50   40.00    --  107.75  15.00-150.00  168
 13  ω     36.00 106.00   0.50   40.00    --  107.75 -94.00 120.00  140
 14  ω     46.00 112.00   0.50   40.00    --  107.75-125.00 -60.00  132
 15  ω     95.00 178.00   0.50   40.00    --  107.75  30.00-120.00  166
 16  ω    116.00 178.00   0.50   40.00    --  107.75  45.00 150.00  124
 17  ω     35.00  70.00   0.50   40.00    --  107.75 -61.00 -30.00   70
 18  ω     39.00 112.00   0.50   40.00    --  107.75-125.00   0.00  146
 19  ω     40.00 112.00   0.50   40.00    --  107.75-125.00  90.00  144
 20  ω     95.00 178.00   0.50   40.00    --  107.75 125.00  90.00  166
 21  ω     36.00 104.00   0.50   40.00    --  107.75 -94.00  90.00  136
 22  ω     38.00 112.00   0.50   40.00    --  107.75-125.00  60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0306261000
_diffrn_orient_matrix_UB_12      -0.0687476000
_diffrn_orient_matrix_UB_13      0.0552516000
_diffrn_orient_matrix_UB_21      0.1015076000
_diffrn_orient_matrix_UB_22      -0.0322572000
_diffrn_orient_matrix_UB_23      0.0345258000
_diffrn_orient_matrix_UB_31      -0.0332326000
_diffrn_orient_matrix_UB_32      0.0347852000
_diffrn_orient_matrix_UB_33      0.0473499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8388
_reflns_number_total             16236
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1384
_refine_ls_number_reflns         16236
_refine_ls_number_restraints     1089
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.1490
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3708
_refine_ls_wR_factor_ref         0.4088
_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, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C77B-C76B = C76B-C75 = C77B_$3-C85 = C84-C85 = C88-C85 = C86-C85 = C89B-C90B =
  C87-C89B = C87-C86 = C86-C105 = C1B-C105 = C88-C85 = C1B-C105 = C86-C105
 1.54 with sigma of 0.02
 C84-C88
 2.6 with sigma of 0.02
 C74-C73
 1.3 with sigma of 0.02
 C73-C72
 1.5 with sigma of 0.02
 C104-C103 = C1B-C1D
 1.5 with sigma of 0.02
 N6A-C103 = N6B-C1D = N6A-C102 = N6B-C102
 1.45 with sigma of 0.02
 C104-N6A
 2.4 with sigma of 0.02
 C104-C1
 1.35 with sigma of 0.02
 C103-C1
 2.5 with sigma of 0.02
 C87-C90B
 2.6 with sigma of 0.02
 C1D-C105
 2.6 with sigma of 0.02
 C47-C101
 2.6 with sigma of 0.02
 C84-C86
 2.6 with sigma of 0.02
 C1-C80B_$2
 1.54 with sigma of 0.02
 C1_$1-C80B
 1.54 with sigma of 0.02
 C79B-C1_$1
 2.66 with sigma of 0.02
 C78B-C80B
 2.66 with sigma of 0.02
 C1-C1D
 2.66 with sigma of 0.02
 C75-C77B
 2.66 with sigma of 0.02
 C105-C103
 2.66 with sigma of 0.02
 C105-C85
 2.66 with sigma of 0.02
 C1B-C86
 2.6 with sigma of 0.02
 C83-C82
 1.54 with sigma of 0.02
 C103-C1B
 1.54 with sigma of 0.02
 C86-C85
 1.54 with sigma of 0.02
 N2-C78A = N2-C78B
 1.47 with sigma of 0.02
 C105-C87
 2.6 with sigma of 0.02
 C85-C87
 2.6 with sigma of 0.02
 C103-C102
 2.6 with sigma of 0.02
 C103-C1G
 2.6 with sigma of 0.02
 O19A-N6A
 2.3 with sigma of 0.02
 C57-N6A
 2.5 with sigma of 0.02
 C77-C92
 2.5 with sigma of 0.02
 C75-C77A
 2.6 with sigma of 0.02
 C80B_$2-C104
 2.6 with sigma of 0.02
 C79B_$2-C1
 2.6 with sigma of 0.02
 C77A_$3-C85 = C77B_$3-C85
 1.54 with sigma of 0.02
 C84-C77A_$3
 2.6 with sigma of 0.02
 C84-C83
 1.54 with sigma of 0.02
 C90A-C91A
 1.5 with sigma of 0.02
 H4A-H84B
 1.8 with sigma of 0.02
 H87A-H16
 1.8 with sigma of 0.02
 H84B-H4A
 2 with sigma of 0.02
 H16-H87A
 2 with sigma of 0.02
 C85-C83
 2.5 with sigma of 0.02
 C86-C88 \\sim C88-C77B_$3
 with sigma of 0.02
 C87-C89B \\sim C87-C86 \\sim C86-C85 \\sim C88-C85 \\sim C84-C85 \\sim
C86-C105 \\sim C1B-C105
 with sigma of 0.02
 C76A-C77A \\sim C76B-C77B
 with sigma of 0.02
 C86-C88 \\sim C88-C84
 with sigma of 0.02
 C90B-C91B \\sim C87-C86 \\sim C86-C85 \\sim C84-C85
 with sigma of 0.02
 C86-C105 \\sim C1B-C105
 with sigma of 0.02
 C89B-C90B \\sim C87-C89B \\sim C87-C86
 with sigma of 0.02
 C1E-C47 \\sim C100-C47
 with sigma of 0.02
 C100-C1F \\sim C1E-C101
 with sigma of 0.02
 C96A-C97 \\sim C96B-C97
 with sigma of 0.02
 C93A-C43 \\sim C43-C93B
 with sigma of 0.02
 C79A-C78A \\sim C79B-C78B
 with sigma of 0.02
 N2-C78A \\sim N2-C78B
 with sigma of 0.02
 N6B-C1D \\sim N6A-C103
 with sigma of 0.02
 N6B-C102 \\sim N6A-C102
 with sigma of 0.02
 C104-C103 \\sim C1D-C1B
 with sigma of 0.02
 C4B-C77 \\sim C4A-C1A
 with sigma of 0.02
 C104-C1D \\sim C104-C1 \\sim C1_$1-C80B \\sim C79B-C80B \\sim C79B-C78B
 with sigma of 0.02
 C102-C57 \\sim C1G-C57
 with sigma of 0.02
 N6A-C1G \\sim N6B-C102
 with sigma of 0.02
 O18A-C102 \\sim O19A-C1G
 with sigma of 0.02
 C80A-C79A \\sim C80A-C82
 with sigma of 0.02
 C4B-N4 \\sim N4-C4A
 with sigma of 0.02
 O19A-C1G \\sim O18A-C102
 with sigma of 0.02
 N6B-C1G \\sim N6A-C102
 with sigma of 0.02
 C1G-C57 \\sim C102-C57
 with sigma of 0.02
 C4B-C92 \\sim C4A-C92
 with sigma of 0.02
 C4A-C1A \\sim C4B-C77
 with sigma of 0.02
 C83-C82 \\sim C84-C83 \\sim C84-C85 \\sim C86-C85 \\sim C87-C86
 with sigma of 0.02
 C99-C98 \\sim C90A-C98 \\sim C89A-C90A \\sim C89A-C99
 with sigma of 0.02
3. Restrained planarity
 C57, C102, O18A, N6A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim C76B \\sim C77B \\sim C75 \\sim C71 \\sim O5 \\sim C76A \\sim C77A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C83 \\sim C84 \\sim C85 \\sim C88 \\sim C86: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C88 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C89B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C87 \\sim C85 \\sim C84 \\sim C86 \\sim C90B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C89A \\sim C92A \\sim C91A \\sim C90A \\sim C96A \\sim C95A \\sim C94A \\sim
C93A \\sim C92B \\sim C93B \\sim C96B \\sim C94B \\sim C91B \\sim C90B \\sim
C95B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C101 \\sim C100: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C101 \\sim C100 \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C72 \\sim C73: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C79A \\sim C80A \\sim C78A \\sim C78B \\sim C79B \\sim C80B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C103 \\sim N6B \\sim C1B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N6A \\sim C103 \\sim C104 \\sim N6B \\sim C1B \\sim C1D: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C104: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C105 \\sim C1B \\sim C1D: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C72 \\sim C73 \\sim C74: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1 \\sim C103 \\sim C104 \\sim C1B \\sim C1D: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C92 \\sim C1A \\sim C4A \\sim C77 \\sim C4B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C78B \\sim C79B \\sim C80B \\sim C1 \\sim C104 \\sim C1D: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C83 \\sim C82: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C102 \\sim C1G: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O18A \\sim O19A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N6B \\sim N6A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1G \\sim C102: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C78A) \\sim Ueq, Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C89B)
\\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1D)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 N1, C76B, C77B, C75, C71, O5, C76A, C77A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84, C85, C88, C86, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C85, C84, C86, C90B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C100, C72, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C100, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C89A, C92A, C91A, C90A, C96A, C95A, C94A, C93A, C92B, C93B, C96B, C94B,
 C91B, C90B, C95B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C79A, C80A, C78A, C78B, C79B, C80B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C103, N6B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6A, C103, C104, N6B, C1B, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C105, C1B, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C72, C73, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C103, C104, C1B, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C92, C1A, C4A, C77, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C104, C79B, C80B, C1D, C78B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77B, C76B, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H98)=Sof(C89B)=Sof(H89A)=Sof(H89B)=Sof(C92B)=Sof(H92F)=Sof(C93B)=
 Sof(C96B)=Sof(C94B)=Sof(H94B)=Sof(C91B)=Sof(C90B)=Sof(H90B)=Sof(H90C)=
 Sof(C95B)=Sof(H95B)=1-FVAR(1)
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C92A)=Sof(H92E)=Sof(C91A)=Sof(C96A)=
 Sof(C95A)=Sof(H95A)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(C90A)=Sof(H90A)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C104)=Sof(H10E)=Sof(H10F)=Sof(N6B)=Sof(H6B)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1G)=Sof(O19A)=1-FVAR(2)
 Sof(O18A)=Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(C102)=Sof(N6A)=Sof(H6A)=Sof(C103)=
 Sof(H10C)=Sof(H10D)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=FVAR(2)
 Sof(H2B)=Sof(C78B)=Sof(H78C)=Sof(H78D)=Sof(C79B)=Sof(H79C)=Sof(H79D)=
 Sof(C80B)=Sof(H80C)=Sof(H80D)=1-FVAR(3)
 Sof(H2A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=
 Sof(C78A)=Sof(H78A)=Sof(H78B)=FVAR(3)
 Sof(H92C)=Sof(H92D)=Sof(C77)=Sof(H77C)=Sof(H77D)=Sof(C4B)=Sof(H4B)=1-FVAR(4)
 Sof(H92A)=Sof(H92B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C4A)=Sof(H4AA)=FVAR(4)
 Sof(C101)=Sof(H10G)=Sof(H10H)=Sof(C1E)=Sof(H1E)=1-FVAR(5)
 Sof(C100)=Sof(H100)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=FVAR(5)
 Sof(C76B)=Sof(H76A)=Sof(H76B)=Sof(C77B)=Sof(H77A)=Sof(H77B)=Sof(H75C)=
 Sof(H75D)=1-FVAR(6)
 Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77E)=
 Sof(H77F)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C86(H86), C82(H82), C90A(H90A)
7.b Secondary CH2 refined with riding coordinates:
 C99(H99A,H99B), C87(H87A,H87B), C105(H10A,H10B), C89B(H89A,H89B), C76B(H76A,
 H76B), C77B(H77A,H77B), C84(H84A,H84B), C1(H1A,H1B), C60(H60A,H60B), C75(H75C,
 H75D), C75(H75A,H75B), C89A(H89C,H89D), C92(H92A,H92B), C92(H92C,H92D),
 C103(H10C,H10D), C79A(H79A,H79B), C104(H10E,H10F), C80A(H80A,H80B), C78A(H78A,
 H78B), C1B(H1BA,H1BB), C78B(H78C,H78D), C79B(H79C,H79D), C72(H72A,H72B),
 C90B(H90B,H90C), C80B(H80C,H80D), C1D(H1DA,H1DB), C76A(H76C,H76D), C77A(H77E,
 H77F), C83(H83A,H83B)
7.c Me refined with riding coordinates:
 C88(H88A,H88B,H88C)
7.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), N1(H1), N2(H2A), N2(H2B), N4(H4), C98(H98), C46(H46),
 C40(H40), C61(H61), C9(H9), C50(H50), C34(H34), C35(H35), C6(H6), C69(H69),
 C49(H49), C52(H52), C42(H42), C5(H5A), C67(H67), C19(H19), C54(H54), C32(H32),
 C15(H15A), C13(H13), C28(H28), C37(H37), C4(H4A), C11(H11A), C16(H16),
 C22(H22), C65(H65), C56(H56), C25(H25), C44(H44), N6A(H6A), C92A(H92E),
 C95A(H95A), C94A(H94A), C4A(H4AA), N6B(H6B), C92B(H92F), C94B(H94B),
 C95B(H95B), C73(H73), C100(H100), C4B(H4B), C1E(H1E), C26(H26)
7.e Fitted hexagon refined as free rotating group:
 C92A(C91A,C96A,C95A,C94A,C93A)
7.f X=CH2 refined with riding coordinates:
 C38(H38A,H38B), C62(H62A,H62B), C29(H29A,H29B), C1A(H1AA,H1AB), C101(H10G,
 H10H), C77(H77C,H77D), C74(H74A,H74B), C1F(H1FA,H1FB)
7.g Idealised tetrahedral OH refined as rotating group:
 O8(H8), O15(H15), O11(H11)
;
_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
O7 O -0.1095(4) -0.2757(2) 0.30105(19) 0.1165(16) Uani 1 1 d . . . . .
O17 O 0.3590(4) 0.2228(2) 0.79004(17) 0.1331(19) Uani 1 1 d . . . . .
O3 O 0.3917(5) -0.0254(3) 0.5826(2) 0.156(2) Uani 1 1 d . . . . .
O13 O 0.1293(5) -0.6035(2) 0.5961(2) 0.143(2) Uani 1 1 d . . . . .
O2 O 0.0898(5) 0.0641(3) 0.4610(3) 0.151(2) Uani 1 1 d . . . . .
O6 O -0.0889(4) -0.1699(2) 0.5175(2) 0.1298(18) Uani 1 1 d . . . . .
O14 O 0.3648(4) -0.5653(2) 0.5476(2) 0.1233(16) Uani 1 1 d . . . . .
O12 O 0.1274(5) -0.6238(2) 0.5083(3) 0.157(2) Uani 1 1 d . . . . .
O1 O 0.1535(5) -0.0266(3) 0.5602(3) 0.1375(19) Uani 1 1 d . . . . .
O4 O 0.3290(5) 0.0867(3) 0.5033(3) 0.160(2) Uani 1 1 d . . . . .
O8 O 0.1971(8) -0.0861(3) -0.0701(3) 0.215(4) Uani 1 1 d . . . . .
H8 H 0.199629 -0.064262 -0.113894 0.322 Uiso 1 1 calc R U . . .
O15 O 0.3874(6) -0.5512(3) 0.4412(2) 0.160(2) Uani 1 1 d . . . . .
H15 H 0.411173 -0.596214 0.460637 0.240 Uiso 1 1 calc R U . . .
O18A O -0.232(5) 0.051(3) 0.212(3) 0.195(14) Uani 0.118(9) 1 d D U P A 1
O16 O 0.3672(6) 0.3231(3) 0.4658(2) 0.188(3) Uani 1 1 d . . . . .
O9 O 0.1487(6) 0.0246(3) -0.0878(3) 0.164(2) Uani 1 1 d . . . . .
O11 O 0.3353(6) 0.1195(3) -0.0846(2) 0.153(2) Uani 1 1 d . . . . .
H11 H 0.312816 0.141190 -0.125676 0.229 Uiso 1 1 calc R U . . .
N5 N -0.1201(5) -0.1765(2) 0.1976(2) 0.1121(19) Uani 1 1 d . . . . .
H5 H -0.127916 -0.129148 0.174434 0.135 Uiso 1 1 calc R U . . .
N3 N 0.3563(5) 0.3261(3) 0.6927(2) 0.125(2) Uani 1 1 d . . . . .
H3 H 0.353200 0.349265 0.646661 0.150 Uiso 1 1 calc R U . . .
N1 N 0.4015(5) -0.0089(2) 0.7885(2) 0.126(2) Uani 1 1 d . U . . .
H1 H 0.392623 0.014812 0.812114 0.152 Uiso 1 1 calc R U . . .
N2 N 0.3456(5) 0.2296(3) 0.4609(2) 0.128(2) Uani 1 1 d D . . . .
H2A H 0.357993 0.182009 0.484215 0.154 Uiso 0.469(10) 1 calc R U P B 1
H2B H 0.326627 0.189203 0.480159 0.154 Uiso 0.531(10) 1 calc R U P B 2
N4 N -0.0908(6) -0.2735(3) 0.5243(2) 0.142(3) Uani 1 1 d D . . . .
H4 H -0.097372 -0.296997 0.502811 0.171 Uiso 1 1 calc R U . . .
C27 C 0.3781(6) -0.5289(3) 0.4882(3) 0.106(2) Uani 1 1 d . . . . .
C99 C 0.4981(13) -0.1935(6) 0.0525(7) 0.257(8) Uani 1 1 d D U . . .
H99A H 0.547059 -0.197706 0.083449 0.309 Uiso 1 1 calc R U . C 1
H99B H 0.530369 -0.208546 0.018183 0.309 Uiso 1 1 calc R U . C 1
C87 C 0.1479(13) 0.1414(17) 0.0856(16) 0.59(2) Uani 1 1 d D U . . .
H87A H 0.199916 0.141941 0.052037 0.706 Uiso 1 1 calc DR U . D 2
H87B H 0.117644 0.193028 0.071219 0.706 Uiso 1 1 calc R U . D 2
C98 C 0.4305(10) -0.1183(6) 0.0175(4) 0.201(5) Uani 1 1 d D U . . .
H98 H 0.400652 -0.101452 -0.026154 0.241 Uiso 0.528(10) 1 calc R U P E 2
C36 C 0.1247(6) -0.0038(4) 0.5016(4) 0.116(2) Uani 1 1 d . . . . .
C48 C 0.1286(5) -0.5048(3) 0.4827(3) 0.1009(19) Uani 1 1 d . . . . .
C85 C 0.2638(13) 0.1550(15) 0.1725(10) 0.565(18) Uani 1 1 d D U . . .
C105 C 0.133(3) 0.081(3) 0.2160(16) 0.204(12) Uani 0.118(9) 1 d D U P A 1
H10A H 0.153065 0.027448 0.238456 0.245 Uiso 0.118(9) 1 calc R U P A 1
H10B H 0.137699 0.095081 0.251732 0.245 Uiso 0.118(9) 1 calc R U P A 1
C24 C 0.3823(6) -0.4506(4) 0.4538(3) 0.112(2) Uani 1 1 d . . . . .
C63 C 0.3541(7) 0.2603(3) 0.4977(3) 0.136(3) Uani 1 1 d . . . . .
C47 C 0.1350(7) -0.4727(3) 0.4122(3) 0.131(3) Uani 1 1 d D . . . .
C59 C -0.1164(5) -0.2107(3) 0.2674(3) 0.102(2) Uani 1 1 d . . . . .
C89B C 0.071(2) 0.118(3) 0.063(4) 0.49(3) Uani 0.528(10) 1 d D U P E 2
H89A H 0.028761 0.164034 0.027871 0.593 Uiso 0.528(10) 1 calc R U P E 2
H89B H 0.030450 0.099053 0.104679 0.593 Uiso 0.528(10) 1 calc R U P E 2
C46 C 0.1341(7) -0.4008(3) 0.3751(3) 0.137(3) Uani 1 1 d . . . . .
H46 H 0.139065 -0.379526 0.325713 0.164 Uiso 1 1 calc R U . . .
C40 C 0.1287(5) -0.2397(3) 0.3960(3) 0.0892(16) Uani 1 1 d . . . . .
H40 H 0.126256 -0.262655 0.445538 0.107 Uiso 1 1 calc R U . . .
C38 C 0.2496(12) -0.2326(6) 0.6097(5) 0.220(7) Uani 1 1 d . . . . .
H38A H 0.255273 -0.264524 0.591327 0.264 Uiso 1 1 calc R U . . .
H38B H 0.274009 -0.250722 0.655417 0.264 Uiso 1 1 calc R U . . .
C70 C 0.3582(6) 0.2571(3) 0.7263(3) 0.111(2) Uani 1 1 d . . . . .
C61 C -0.0102(14) -0.2406(8) 0.1461(6) 0.202(6) Uani 1 1 d . . . . .
H61 H 0.027356 -0.206047 0.128687 0.243 Uiso 1 1 calc R U . . .
C88 C 0.2124(19) 0.2365(16) 0.1197(14) 0.62(3) Uani 1 1 d D U . . .
H88A H 0.241981 0.269124 0.124657 0.927 Uiso 1 1 calc R U . . .
H88B H 0.219695 0.244349 0.071722 0.927 Uiso 1 1 calc R U . . .
H88C H 0.143679 0.246305 0.129982 0.927 Uiso 1 1 calc R U . . .
C76B C 0.5298(13) -0.1260(9) 0.8209(10) 0.193(6) Uani 0.666(19) 1 d D U P F 2
H76A H 0.545436 -0.090058 0.773897 0.231 Uiso 0.666(19) 1 calc R U P F 2
H76B H 0.520696 -0.165659 0.814390 0.231 Uiso 0.666(19) 1 calc R U P F 2
C9 C 0.3804(5) -0.0774(3) 0.2774(2) 0.0920(18) Uani 1 1 d . . . . .
H9 H 0.379707 -0.027372 0.253262 0.110 Uiso 1 1 calc R U . . .
C77B C 0.6267(11) -0.1595(11) 0.8582(10) 0.228(8) Uani 0.666(19) 1 d D U P F 2
H77A H 0.630343 -0.211995 0.885451 0.274 Uiso 0.666(19) 1 calc R U P F 2
H77B H 0.620477 -0.142579 0.892993 0.274 Uiso 0.666(19) 1 calc R U P F 2
C21 C 0.3878(5) -0.3049(3) 0.3861(2) 0.0893(16) Uani 1 1 d . . . . .
C84 C 0.2146(12) 0.1456(12) 0.2444(9) 0.503(15) Uani 1 1 d D U . . .
H84A H 0.147958 0.176734 0.231700 0.604 Uiso 1 1 calc R U . . .
H84B H 0.208686 0.094978 0.270733 0.604 Uiso 1 1 calc DR U . . .
C57 C -0.1481(5) -0.0534(3) 0.3029(3) 0.102(2) Uani 1 1 d D . . . .
C86 C 0.204(2) 0.1140(17) 0.1546(14) 0.583(18) Uani 1 1 d D U . . .
H86 H 0.254099 0.070092 0.158978 0.699 Uiso 1 1 calc R U . A 1
C50 C 0.1177(7) -0.3919(3) 0.4749(3) 0.128(3) Uani 1 1 d . . . . .
H50 H 0.111440 -0.364924 0.498822 0.153 Uiso 1 1 calc R U . . .
C1 C -0.3685(12) 0.1949(10) 0.3130(9) 0.291(7) Uani 0.882(9) 1 d D U P A 2
H1A H -0.340968 0.231148 0.313973 0.350 Uiso 0.882(9) 1 calc R U P A 2
H1B H -0.349923 0.150643 0.358728 0.350 Uiso 0.882(9) 1 calc R U P A 2
C30 C 0.1282(6) -0.0495(4) 0.4676(4) 0.112(2) Uani 1 1 d . . . . .
C34 C 0.0915(6) -0.0527(3) 0.3670(4) 0.115(2) Uani 1 1 d . . . . .
H34 H 0.065985 -0.027026 0.320477 0.137 Uiso 1 1 calc R U . . .
C8 C 0.3811(4) -0.1137(3) 0.3492(2) 0.0828(15) Uani 1 1 d . . . . .
C35 C 0.0903(6) -0.0159(4) 0.4020(4) 0.114(2) Uani 1 1 d . . . . .
H35 H 0.061940 0.034840 0.379786 0.137 Uiso 1 1 calc R U . . .
C43 C 0.1389(5) -0.1724(3) 0.2528(3) 0.0965(18) Uani 1 1 d D . . . .
C33 C 0.1296(5) -0.1270(3) 0.3981(3) 0.0913(17) Uani 1 1 d . . . . .
C17 C 0.3655(6) 0.0056(4) 0.0146(3) 0.119(2) Uani 1 1 d . . . . .
C62 C 0.0274(19) -0.2963(10) 0.1553(9) 0.295(11) Uani 1 1 d . . . . .
H62A H -0.007232 -0.332660 0.172759 0.354 Uiso 1 1 calc R U . . .
H62B H 0.093919 -0.307288 0.145722 0.354 Uiso 1 1 calc R U . . .
C6 C 0.4058(6) -0.0805(4) 0.4985(3) 0.114(2) Uani 1 1 d . . . . .
H6 H 0.428521 -0.108326 0.545819 0.137 Uiso 1 1 calc R U . . .
C64 C 0.3599(6) 0.2199(3) 0.5735(3) 0.104(2) Uani 1 1 d . . . . .
C69 C 0.3567(5) 0.2559(3) 0.6109(3) 0.0989(19) Uani 1 1 d . . . . .
H69 H 0.351388 0.306641 0.586055 0.119 Uiso 1 1 calc R U . . .
C49 C 0.1176(7) -0.4626(3) 0.5128(3) 0.138(3) Uani 1 1 d . . . . .
H49 H 0.109553 -0.483278 0.561908 0.165 Uiso 1 1 calc R U . . .
C10 C 0.3806(4) -0.1130(3) 0.2393(2) 0.0837(15) Uani 1 1 d . . . . .
C52 C -0.1412(5) -0.0920(3) 0.2679(3) 0.0959(18) Uani 1 1 d . . . . .
H52 H -0.147929 -0.066402 0.218325 0.115 Uiso 1 1 calc R U . . .
O10 O 0.3881(5) 0.0273(2) -0.10289(19) 0.149(2) Uani 1 1 d . . . . .
C42 C 0.1339(5) -0.2445(3) 0.2909(3) 0.0982(19) Uani 1 1 d . . . . .
H42 H 0.133041 -0.270040 0.266628 0.118 Uiso 1 1 calc R U . . .
C2 C 0.3355(6) 0.0336(3) 0.4026(3) 0.112(2) Uani 1 1 d . . . . .
C102 C -0.174(4) 0.0271(11) 0.261(2) 0.135(9) Uani 0.118(9) 1 d D U P A 1
C3 C 0.3666(5) -0.0074(4) 0.4715(3) 0.102(2) Uani 1 1 d . . . . .
C66 C 0.3741(5) 0.1079(3) 0.6836(2) 0.0841(16) Uani 1 1 d . . . . .
C5 C 0.4134(6) -0.1148(3) 0.4596(3) 0.107(2) Uani 1 1 d . . . . .
H5A H 0.442198 -0.165349 0.479906 0.129 Uiso 1 1 calc R U . . .
C60 C -0.1117(10) -0.2159(4) 0.1585(4) 0.153(4) Uani 1 1 d . . . . .
H60A H -0.139888 -0.258092 0.185403 0.184 Uiso 1 1 calc R U . . .
H60B H -0.147605 -0.183746 0.113220 0.184 Uiso 1 1 calc R U . . .
C67 C 0.3708(5) 0.1472(3) 0.7187(2) 0.0872(16) Uani 1 1 d . . . . .
H67 H 0.375408 0.122618 0.768352 0.105 Uiso 1 1 calc R U . . .
C53 C -0.1253(5) -0.1652(3) 0.3017(2) 0.0862(16) Uani 1 1 d . . . . .
C19 C 0.4161(6) -0.1057(3) 0.1241(3) 0.107(2) Uani 1 1 d . . . . .
H19 H 0.449773 -0.155425 0.148184 0.129 Uiso 1 1 calc R U . . .
C54 C -0.1116(5) -0.2035(3) 0.3751(3) 0.0917(17) Uani 1 1 d . . . . .
H54 H -0.100316 -0.254808 0.399810 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1632(6) -0.1610(3) 0.4660(3) 0.106(2) Uani 1 1 d . . . . .
H32 H 0.185622 -0.212348 0.489542 0.128 Uiso 1 1 calc R U . . .
C15 C 0.3346(8) -0.0003(4) 0.1255(3) 0.150(4) Uani 1 1 d . . . . .
H15A H 0.305882 0.025022 0.150347 0.181 Uiso 1 1 calc R U . . .
C68 C 0.3610(5) 0.2210(3) 0.6821(2) 0.0844(16) Uani 1 1 d . . . . .
C58 C -0.0983(6) -0.2034(3) 0.4881(3) 0.108(2) Uani 1 1 d . . . . .
C45 C 0.1263(4) -0.3575(3) 0.4047(3) 0.0826(15) Uani 1 1 d . . . . .
C7 C 0.3614(6) 0.0225(4) 0.5204(4) 0.114(2) Uani 1 1 d . . . . .
C13 C 0.3851(5) -0.1868(3) 0.3840(3) 0.0908(17) Uani 1 1 d . . . . .
H13 H 0.387913 -0.212569 0.433682 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3713(6) -0.4148(3) 0.4932(3) 0.121(2) Uani 1 1 d . . . . .
C75 C 0.4292(9) -0.0903(4) 0.8277(3) 0.154(4) Uani 1 1 d D U . . .
H75C H 0.417658 -0.106211 0.877933 0.185 Uiso 0.666(19) 1 calc R U P F 2
H75D H 0.385569 -0.107827 0.811827 0.185 Uiso 0.666(19) 1 calc R U P F 2
H75A H 0.421228 -0.108584 0.796058 0.185 Uiso 0.334(19) 1 calc R U P F 1
H75B H 0.384727 -0.107307 0.866832 0.185 Uiso 0.334(19) 1 calc R U P F 1
C28 C 0.3456(10) -0.4444(5) 0.5667(4) 0.177(4) Uani 1 1 d . . . . .
H28 H 0.308687 -0.479318 0.584170 0.212 Uiso 1 1 calc R U . . .
C71 C 0.3899(6) 0.0282(3) 0.7199(3) 0.112(2) Uani 1 1 d . U . . .
C37 C 0.2110(9) -0.1684(5) 0.5747(4) 0.172(4) Uani 1 1 d . . . . .
H37 H 0.208499 -0.140606 0.597232 0.206 Uiso 1 1 calc R U . . .
C4 C 0.3422(6) -0.0030(4) 0.3643(3) 0.121(3) Uani 1 1 d . . . . .
H4A H 0.319474 0.024718 0.317064 0.145 Uiso 1 1 calc DR U . . .
C11 C 0.3827(5) -0.1861(3) 0.2767(2) 0.0906(17) Uani 1 1 d . . . . .
H11A H 0.382469 -0.210604 0.251208 0.109 Uiso 1 1 calc R U . . .
C16 C 0.3328(8) 0.0366(4) 0.0531(3) 0.151(4) Uani 1 1 d . . . . .
H16 H 0.306217 0.087512 0.029969 0.181 Uiso 1 1 calc DR U . . .
C22 C 0.3729(5) -0.3409(3) 0.4553(3) 0.0996(18) Uani 1 1 d . . . . .
H22 H 0.362890 -0.314809 0.480386 0.120 Uiso 1 1 calc R U . . .
C97 C 0.1688(8) -0.0377(5) -0.0473(4) 0.144(3) Uani 1 1 d D . . . .
C65 C 0.3679(5) 0.1466(3) 0.6106(2) 0.0908(17) Uani 1 1 d . . . . .
H65 H 0.369219 0.121220 0.585706 0.109 Uiso 1 1 calc R U . . .
C56 C -0.1345(5) -0.0904(3) 0.3741(3) 0.0975(19) Uani 1 1 d . . . . .
H56 H -0.138603 -0.064330 0.398695 0.117 Uiso 1 1 calc R U . . .
C25 C 0.4022(7) -0.4158(4) 0.3857(3) 0.135(3) Uani 1 1 d . . . . .
H25 H 0.417915 -0.442154 0.360772 0.162 Uiso 1 1 calc R U . . .
C51 C 0.1289(6) -0.5851(3) 0.5309(4) 0.113(2) Uani 1 1 d . . . . .
C55 C -0.1148(5) -0.1658(3) 0.4110(3) 0.0872(16) Uani 1 1 d . . . . .
C82 C 0.2949(11) 0.1133(5) 0.3710(4) 0.201(4) Uani 1 1 d D U . . .
H82 H 0.246079 0.122902 0.403255 0.241 Uiso 1 1 calc R U . B 1
C44 C 0.1377(5) -0.1353(3) 0.2884(3) 0.0961(18) Uani 1 1 d . . . . .
H44 H 0.141881 -0.086337 0.262853 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1302(4) -0.2800(3) 0.3632(3) 0.0842(15) Uani 1 1 d . . . . .
C14 C 0.3770(6) -0.0722(3) 0.1612(3) 0.102(2) Uani 1 1 d . . . . .
C29 C 0.3683(12) -0.4274(4) 0.6088(4) 0.217(6) Uani 1 1 d . . . . .
H29A H 0.405192 -0.392652 0.593538 0.260 Uiso 1 1 calc R U . . .
H29B H 0.348591 -0.449330 0.655935 0.260 Uiso 1 1 calc R U . . .
C31 C 0.1662(6) -0.1249(4) 0.5017(3) 0.111(2) Uani 1 1 d . . . . .
C12 C 0.3850(5) -0.2241(3) 0.3466(2) 0.0881(16) Uani 1 1 d . . . . .
C18 C 0.4092(6) -0.0695(4) 0.0495(3) 0.119(2) Uani 1 1 d . . . . .
C39 C 0.1307(5) -0.1670(3) 0.3596(3) 0.0868(16) Uani 1 1 d . . . . .
N6A N -0.132(5) 0.068(2) 0.277(3) 0.173(6) Uani 0.118(9) 1 d D U P A 1
H6A H -0.152035 0.070791 0.314818 0.208 Uiso 0.118(9) 1 calc R U P A 1
C89A C 0.4173(12) -0.2382(8) 0.0967(8) 0.141(5) Uani 0.472(10) 1 d D U P E 1
H89C H 0.419925 -0.281187 0.091747 0.169 Uiso 0.472(10) 1 calc R U P E 1
H89D H 0.412372 -0.249305 0.146111 0.169 Uiso 0.472(10) 1 calc R U P E 1
C92 C -0.0720(10) -0.3127(5) 0.5991(4) 0.164(4) Uani 1 1 d D U . . .
H92A H -0.090145 -0.359407 0.619834 0.197 Uiso 0.728(15) 1 calc R U P G 1
H92B H -0.111401 -0.284055 0.620563 0.197 Uiso 0.728(15) 1 calc R U P G 1
H92C H -0.129011 -0.330582 0.623125 0.197 Uiso 0.272(15) 1 calc R U P G 2
H92D H -0.062378 -0.279125 0.614186 0.197 Uiso 0.272(15) 1 calc R U P G 2
C92A C 0.2290(11) -0.1740(6) 0.1454(5) 0.108(3) Uani 0.472(10) 1 d G U P E 1
H92E H 0.269045 -0.220236 0.175463 0.130 Uiso 0.472(10) 1 calc R U P E 1
C91A C 0.2411(10) -0.1422(7) 0.0735(5) 0.116(3) Uani 0.472(10) 1 d DG U P E 1
C96A C 0.1825(11) -0.0746(7) 0.0295(4) 0.116(3) Uani 0.472(10) 1 d DG U P E 1
C95A C 0.1118(11) -0.0387(6) 0.0574(6) 0.116(3) Uani 0.472(10) 1 d G U P E 1
H95A H 0.071736 0.007493 0.027288 0.139 Uiso 0.472(10) 1 calc R U P E 1
C94A C 0.0997(12) -0.0705(7) 0.1292(6) 0.115(3) Uani 0.472(10) 1 d G U P E 1
H94A H 0.051424 -0.046022 0.148251 0.138 Uiso 0.472(10) 1 calc R U P E 1
C93A C 0.1583(13) -0.1382(8) 0.1732(4) 0.107(3) Uani 0.472(10) 1 d DG U P E 1
C103 C -0.057(3) 0.106(3) 0.238(4) 0.191(9) Uani 0.118(9) 1 d D U P A 1
H10C H -0.024963 0.105474 0.275589 0.229 Uiso 0.118(9) 1 calc R U P A 1
H10D H -0.096715 0.156485 0.211582 0.229 Uiso 0.118(9) 1 calc R U P A 1
C90A C 0.3437(11) -0.1658(7) 0.0440(7) 0.138(4) Uani 0.472(10) 1 d D U P E 1
H90A H 0.330594 -0.172551 0.004339 0.166 Uiso 0.472(10) 1 calc R U P E 1
C79A C 0.3913(17) 0.2329(9) 0.3470(8) 0.158(4) Uani 0.469(10) 1 d D U P B 1
H79A H 0.456111 0.234015 0.356729 0.190 Uiso 0.469(10) 1 calc R U P B 1
H79B H 0.377698 0.263989 0.296068 0.190 Uiso 0.469(10) 1 calc R U P B 1
C104 C -0.3086(11) 0.1763(8) 0.2642(8) 0.246(5) Uani 0.882(9) 1 d D U P A 2
H10E H -0.322919 0.222009 0.219188 0.296 Uiso 0.882(9) 1 calc R U P A 2
H10F H -0.339937 0.143583 0.259875 0.296 Uiso 0.882(9) 1 calc R U P A 2
C80A C 0.3922(16) 0.1463(9) 0.3700(9) 0.155(5) Uani 0.469(10) 1 d D U P B 1
H80A H 0.420795 0.116152 0.417938 0.186 Uiso 0.469(10) 1 calc R U P B 1
H80B H 0.439872 0.133365 0.339566 0.186 Uiso 0.469(10) 1 calc R U P B 1
C1A C 0.1016(16) -0.3838(10) 0.6494(8) 0.207(6) Uani 0.728(15) 1 d D U P G 1
H1AA H 0.088563 -0.430310 0.673475 0.249 Uiso 0.728(15) 1 calc R U P G 1
H1AB H 0.164691 -0.379137 0.651291 0.249 Uiso 0.728(15) 1 calc R U P G 1
C4A C 0.0331(14) -0.3266(8) 0.6139(6) 0.173(4) Uani 0.728(15) 1 d D U P G 1
H4AA H 0.054574 -0.283286 0.592113 0.208 Uiso 0.728(15) 1 calc R U P G 1
C78A C 0.3181(17) 0.2635(11) 0.3851(6) 0.145(5) Uani 0.469(10) 1 d D U P B 1
H78A H 0.255043 0.255445 0.381501 0.175 Uiso 0.469(10) 1 calc R U P B 1
H78B H 0.310767 0.316415 0.362508 0.175 Uiso 0.469(10) 1 calc R U P B 1
N6B N -0.1716(9) 0.0637(4) 0.2962(4) 0.153(3) Uani 0.882(9) 1 d D U P A 2
H6B H -0.158273 0.039551 0.341461 0.184 Uiso 0.882(9) 1 calc R U P A 2
C92B C 0.1069(15) -0.0604(9) 0.1360(8) 0.113(3) Uani 0.528(10) 1 d . U P E 2
H92F H 0.076746 -0.034537 0.160079 0.136 Uiso 0.528(10) 1 calc R U P E 2
C93B C 0.1391(15) -0.1353(8) 0.1745(5) 0.106(3) Uani 0.528(10) 1 d D U P E 2
C96B C 0.1529(15) -0.0680(9) 0.0285(6) 0.121(3) Uani 0.528(10) 1 d D U P E 2
C1B C 0.027(3) 0.109(4) 0.188(2) 0.199(11) Uani 0.118(9) 1 d D U P A 1
H1BA H 0.020607 0.080700 0.165040 0.239 Uiso 0.118(9) 1 calc R U P A 1
H1BB H 0.018666 0.159798 0.150238 0.239 Uiso 0.118(9) 1 calc R U P A 1
C101 C 0.082(2) -0.4841(9) 0.3144(8) 0.185(9) Uani 0.555(16) 1 d D U P H 2
H10G H 0.027434 -0.447963 0.314642 0.222 Uiso 0.555(16) 1 calc R U P H 2
H10H H 0.083260 -0.500867 0.281788 0.222 Uiso 0.555(16) 1 calc R U P H 2
C94B C 0.1860(13) -0.1748(8) 0.1423(7) 0.109(3) Uani 0.528(10) 1 d . U P E 2
H94B H 0.214849 -0.225243 0.169014 0.130 Uiso 0.528(10) 1 calc R U P E 2
C91B C 0.1164(15) -0.0225(7) 0.0661(8) 0.124(3) Uani 0.528(10) 1 d D U P E 2
C78B C 0.3703(12) 0.2671(9) 0.3822(5) 0.139(4) Uani 0.531(10) 1 d D U P B 2
H78C H 0.332766 0.252502 0.358843 0.167 Uiso 0.531(10) 1 calc R U P B 2
H78D H 0.343420 0.319847 0.364166 0.167 Uiso 0.531(10) 1 calc R U P B 2
C79B C 0.4694(12) 0.2582(9) 0.3559(8) 0.165(4) Uani 0.531(10) 1 d D U P B 2
H79C H 0.475009 0.308726 0.326594 0.198 Uiso 0.531(10) 1 calc R U P B 2
H79D H 0.510282 0.238090 0.398035 0.198 Uiso 0.531(10) 1 calc R U P B 2
C72 C 0.3592(9) 0.3659(4) 0.7294(4) 0.167(4) Uani 1 1 d D U . . .
H72A H 0.396601 0.331695 0.773710 0.200 Uiso 1 1 calc R U . . .
H72B H 0.394908 0.403261 0.700553 0.200 Uiso 1 1 calc R U . . .
C1C C 0.3794(5) -0.0760(3) 0.3909(2) 0.0869(16) Uani 1 1 d . . . . .
C90B C 0.0855(14) 0.0648(6) 0.0336(7) 0.149(4) Uani 0.528(10) 1 d D U P E 2
H90B H 0.132458 0.081300 -0.003757 0.179 Uiso 0.528(10) 1 calc R U P E 2
H90C H 0.023432 0.079431 0.008855 0.179 Uiso 0.528(10) 1 calc R U P E 2
C95B C 0.1902(14) -0.1394(8) 0.0699(7) 0.116(3) Uani 0.528(10) 1 d . U P E 2
H95B H 0.221374 -0.167471 0.048151 0.139 Uiso 0.528(10) 1 calc R U P E 2
C77 C 0.038(4) -0.4319(16) 0.6796(17) 0.209(9) Uani 0.272(15) 1 d D U P G 2
H77C H -0.001783 -0.439321 0.718707 0.251 Uiso 0.272(15) 1 calc R U P G 2
H77D H 0.096825 -0.466988 0.684259 0.251 Uiso 0.272(15) 1 calc R U P G 2
C73 C 0.2693(11) 0.4003(6) 0.7451(6) 0.194(4) Uani 1 1 d D U . . .
H73 H 0.271968 0.422333 0.772535 0.233 Uiso 1 1 calc R U . . .
C74 C 0.1891(13) 0.4054(8) 0.7282(7) 0.221(5) Uani 1 1 d D U . . .
H74A H 0.181461 0.384498 0.700725 0.265 Uiso 1 1 calc R U . . .
H74B H 0.133996 0.430208 0.742360 0.265 Uiso 1 1 calc R U . . .
C80B C 0.5247(11) 0.2219(10) 0.3184(9) 0.184(5) Uani 0.531(10) 1 d D U P B 2
H80C H 0.501518 0.254642 0.269258 0.221 Uiso 0.531(10) 1 calc R U P B 2
H80D H 0.499330 0.178837 0.334564 0.221 Uiso 0.531(10) 1 calc R U P B 2
C100 C 0.098(2) -0.5084(13) 0.3742(11) 0.157(9) Uani 0.445(16) 1 d D U P H 1
H100 H 0.045223 -0.529681 0.383796 0.189 Uiso 0.445(16) 1 calc R U P H 1
C4B C 0.013(3) -0.3745(18) 0.6204(13) 0.184(6) Uani 0.272(15) 1 d D U P G 2
H4B H 0.057351 -0.371422 0.584111 0.220 Uiso 0.272(15) 1 calc R U P G 2
C1D C -0.2012(10) 0.1441(4) 0.2604(5) 0.180(4) Uani 0.882(9) 1 d D U P A 2
H1DA H -0.184148 0.162727 0.210562 0.216 Uiso 0.882(9) 1 calc R U P A 2
H1DB H -0.163816 0.161254 0.281184 0.216 Uiso 0.882(9) 1 calc R U P A 2
C1E C 0.1780(16) -0.5197(7) 0.3739(7) 0.139(7) Uani 0.555(16) 1 d D U P H 2
H1E H 0.236784 -0.555329 0.381015 0.166 Uiso 0.555(16) 1 calc R U P H 2
C1F C 0.184(2) -0.4966(12) 0.3102(12) 0.181(10) Uani 0.445(16) 1 d D U P H 1
H1FA H 0.232983 -0.473925 0.307795 0.217 Uiso 0.445(16) 1 calc R U P H 1
H1FB H 0.182204 -0.512757 0.277638 0.217 Uiso 0.445(16) 1 calc R U P H 1
O5 O 0.3924(4) -0.0042(2) 0.68690(19) 0.1254(17) Uani 1 1 d . U . . .
C76A C 0.534(3) -0.1227(18) 0.8573(13) 0.183(9) Uani 0.334(19) 1 d D U P F 1
H76C H 0.538310 -0.104134 0.889442 0.219 Uiso 0.334(19) 1 calc R U P F 1
H76D H 0.541384 -0.175586 0.886698 0.219 Uiso 0.334(19) 1 calc R U P F 1
C77A C 0.6222(15) -0.113(2) 0.813(2) 0.274(17) Uani 0.334(19) 1 d D U P F 1
H77E H 0.621372 -0.061950 0.794277 0.329 Uiso 0.334(19) 1 calc R U P F 1
H77F H 0.605156 -0.116566 0.772149 0.329 Uiso 0.334(19) 1 calc R U P F 1
C83 C 0.2530(12) 0.1598(6) 0.2974(5) 0.221(5) Uani 1 1 d D U . . .
H83A H 0.302857 0.185955 0.271254 0.265 Uiso 1 1 calc R U . . .
H83B H 0.198806 0.196837 0.301023 0.265 Uiso 1 1 calc R U . . .
C1G C -0.1646(10) 0.0271(4) 0.2614(5) 0.135(3) Uani 0.882(9) 1 d D U P A 2
O19A O -0.1721(10) 0.0589(4) 0.1967(3) 0.186(4) Uani 0.882(9) 1 d D U P A 2
C20 C 0.3664(7) 0.0486(4) -0.0632(3) 0.131(3) Uani 1 1 d . . . . .
C26 C 0.4007(6) -0.3433(3) 0.3507(3) 0.121(3) Uani 1 1 d . . . . .
H26 H 0.408616 -0.319589 0.301577 0.145 Uiso 1 1 calc R U . . .


_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
O7 C59 1.217(6) . ?
O17 C70 1.221(6) . ?
O3 C7 1.277(8) . ?
O13 C51 1.284(8) . ?
O2 C36 1.283(9) . ?
O6 C58 1.234(6) . ?
O14 C27 1.174(7) . ?
O12 C51 1.184(7) . ?
O1 C36 1.206(8) . ?
O4 C7 1.224(8) . ?
O8 H8 0.8400 . ?
O8 C97 1.338(10) . ?
O15 H15 0.8400 . ?
O15 C27 1.327(8) . ?
O18A C102 1.23(2) . ?
O16 C63 1.257(8) . ?
O9 C97 1.175(9) . ?
O11 H11 0.8400 . ?
O11 C20 1.334(9) . ?
N5 H5 0.8800 . ?
N5 C59 1.337(7) . ?
N5 C60 1.469(8) . ?
N3 H3 0.8800 . ?
N3 C70 1.309(7) . ?
N3 C72 1.463(7) . ?
N1 H1 0.8800 . ?
N1 C75 1.500(8) . ?
N1 C71 1.319(7) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C63 1.316(7) . ?
N2 C78A 1.502(11) . ?
N2 C78B 1.554(10) . ?
N4 H4 0.8800 . ?
N4 C58 1.314(7) . ?
N4 C92 1.448(9) . ?
C27 C24 1.512(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.516(13) . ?
C99 C89A 1.640(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C89B 1.558(13) . ?
C87 C86 1.562(12) . ?
C98 H98 0.9500 . ?
C98 C18 1.500(11) . ?
C98 C90A 1.714(15) . ?
C36 C30 1.508(9) . ?
C48 C47 1.355(8) . ?
C48 C49 1.349(8) . ?
C48 C51 1.541(9) . ?
C85 C88 1.585(10) . ?
C85 C77B 1.654(13) 2_656 ?
C85 C84 1.599(11) . ?
C85 C86 1.595(10) . ?
C85 C77A 1.627(18) 2_656 ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C86 1.586(10) . ?
C105 C1B 1.557(11) . ?
C24 C23 1.403(9) . ?
C24 C25 1.343(8) . ?
C63 C64 1.451(8) . ?
C47 C46 1.367(8) . ?
C47 C100 1.605(15) . ?
C47 C1E 1.598(13) . ?
C59 C53 1.495(7) . ?
C89B H89A 0.9900 . ?
C89B H89B 0.9900 . ?
C89B C90B 1.556(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.369(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(7) . ?
C40 C39 1.391(7) . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C38 C37 1.217(13) . ?
C70 C68 1.518(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.115(18) . ?
C61 C60 1.460(18) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C76B H76A 0.9900 . ?
C76B H76B 0.9900 . ?
C76B C77B 1.506(14) . ?
C76B C75 1.479(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(7) . ?
C9 C10 1.399(7) . ?
C77B H77A 0.9900 . ?
C77B H77B 0.9900 . ?
C21 C22 1.350(7) . ?
C21 C12 1.531(8) . ?
C21 C26 1.370(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.536(12) . ?
C57 C52 1.381(7) . ?
C57 C102 1.49(2) . ?
C57 C56 1.370(8) . ?
C57 C1G 1.494(9) . ?
C86 H86 1.0000 . ?
C50 H50 0.9500 . ?
C50 C49 1.350(8) . ?
C50 C45 1.354(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C104 1.449(11) . ?
C1 C80B 1.506(10) 1_455 ?
C30 C35 1.354(10) . ?
C30 C31 1.404(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.359(8) . ?
C34 C33 1.385(8) . ?
C8 C13 1.381(7) . ?
C8 C1C 1.503(7) . ?
C35 H35 0.9500 . ?
C43 C42 1.393(8) . ?
C43 C44 1.378(7) . ?
C43 C93A 1.554(9) . ?
C43 C93B 1.499(12) . ?
C33 C32 1.373(8) . ?
C33 C39 1.488(7) . ?
C17 C16 1.306(9) . ?
C17 C18 1.411(10) . ?
C17 C20 1.492(9) . ?
C62 H62A 0.9500 . ?
C62 H62B 0.9500 . ?
C6 H6 0.9500 . ?
C6 C3 1.371(9) . ?
C6 C5 1.371(7) . ?
C64 C69 1.383(7) . ?
C64 C65 1.373(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.363(7) . ?
C49 H49 0.9500 . ?
C10 C11 1.386(7) . ?
C10 C14 1.495(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.355(7) . ?
O10 C20 1.160(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(7) . ?
C2 C3 1.377(9) . ?
C2 C4 1.404(8) . ?
C2 C82 1.487(11) . ?
C102 N6A 1.396(15) . ?
C3 C7 1.498(8) . ?
C66 C67 1.403(7) . ?
C66 C71 1.479(8) . ?
C66 C65 1.398(7) . ?
C5 H5A 0.9500 . ?
C5 C1C 1.386(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C67 H67 0.9500 . ?
C67 C68 1.378(7) . ?
C53 C54 1.413(7) . ?
C19 H19 0.9500 . ?
C19 C14 1.338(8) . ?
C19 C18 1.428(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(8) . ?
C15 H15A 0.9500 . ?
C15 C16 1.386(8) . ?
C15 C14 1.354(9) . ?
C58 C55 1.490(8) . ?
C45 C41 1.493(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.418(7) . ?
C23 C28 1.462(10) . ?
C23 C22 1.413(8) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76A 1.54(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.256(12) . ?
C71 O5 1.234(6) . ?
C37 H37 0.9500 . ?
C37 C31 1.513(12) . ?
C4 H4A 0.9500 . ?
C4 C1C 1.367(8) . ?
C11 H11A 0.9500 . ?
C11 C12 1.339(7) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C97 C96A 1.480(10) . ?
C97 C96B 1.476(13) . ?
C65 H65 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.394(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(8) . ?
C82 H82 1.0000 . ?
C82 C80A 1.737(18) . ?
C82 C83 1.510(10) . ?
C44 H44 0.9500 . ?
C44 C39 1.369(8) . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
N6A H6A 0.8800 . ?
N6A C103 1.484(15) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.590(16) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C92 C4A 1.502(18) . ?
C92 C4B 1.47(2) . ?
C92A H92E 0.9500 . ?
C92A C91A 1.3900 . ?
C92A C93A 1.3900 . ?
C91A C96A 1.3900 . ?
C91A C90A 1.606(15) . ?
C96A C95A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C1B 1.54(2) . ?
C90A H90A 1.0000 . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79A C80A 1.703(18) . ?
C79A C78A 1.496(15) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C1D 1.528(13) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1A C4A 1.300(19) . ?
C4A H4AA 0.9500 . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
N6B H6B 0.8800 . ?
N6B C1D 1.483(9) . ?
N6B C1G 1.338(9) . ?
C92B H92F 0.9500 . ?
C92B C93B 1.388(18) . ?
C92B C91B 1.352(18) . ?
C93B C94B 1.374(18) . ?
C96B C91B 1.55(2) . ?
C96B C95B 1.346(18) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C101 H10G 0.9500 . ?
C101 H10H 0.9500 . ?
C101 C1E 1.75(2) . ?
C94B H94B 0.9500 . ?
C94B C95B 1.388(16) . ?
C91B C90B 1.620(13) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79B 1.480(13) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.450(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.412(13) . ?
C90B H90B 0.9900 . ?
C90B H90C 0.9900 . ?
C95B H95B 0.9500 . ?
C77 H77C 0.9500 . ?
C77 H77D 0.9500 . ?
C77 C4B 1.28(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.214(14) . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C100 H100 0.9500 . ?
C100 C1F 1.73(2) . ?
C4B H4B 0.9500 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1E 0.9500 . ?
C1F H1FA 0.9500 . ?
C1F H1FB 0.9500 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.51(2) . ?
C77A H77E 0.9900 . ?
C77A H77F 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C1G O19A 1.239(9) . ?
C26 H26 0.9500 . ?

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
C97 O8 H8 109.5 . . ?
C27 O15 H15 109.5 . . ?
C20 O11 H11 109.5 . . ?
C59 N5 H5 119.2 . . ?
C59 N5 C60 121.5(5) . . ?
C60 N5 H5 119.2 . . ?
C70 N3 H3 119.0 . . ?
C70 N3 C72 121.9(5) . . ?
C72 N3 H3 119.0 . . ?
C75 N1 H1 118.9 . . ?
C71 N1 H1 118.9 . . ?
C71 N1 C75 122.3(4) . . ?
C63 N2 H2A 115.1 . . ?
C63 N2 H2B 121.1 . . ?
C63 N2 C78A 129.9(9) . . ?
C63 N2 C78B 117.8(8) . . ?
C78A N2 H2A 115.1 . . ?
C78B N2 H2B 121.1 . . ?
C58 N4 H4 119.6 . . ?
C58 N4 C92 120.9(5) . . ?
C92 N4 H4 119.6 . . ?
O14 C27 O15 123.5(5) . . ?
O14 C27 C24 125.8(5) . . ?
O15 C27 C24 110.7(5) . . ?
H99A C99 H99B 109.8 . . ?
C98 C99 H99A 112.2 . . ?
C98 C99 H99B 112.2 . . ?
C98 C99 C89A 97.7(11) . . ?
C89A C99 H99A 112.2 . . ?
C89A C99 H99B 112.2 . . ?
H87A C87 H87B 105.1 . . ?
C89B C87 H87A 103.1 . . ?
C89B C87 H87B 103.1 . . ?
C86 C87 H87A 103.1 . . ?
C86 C87 H87B 103.1 . . ?
C86 C87 C89B 136(4) . . ?
C99 C98 H98 118.8 . . ?
C99 C98 C90A 83.0(9) . . ?
C18 C98 C99 122.3(8) . . ?
C18 C98 H98 118.8 . . ?
C18 C98 C90A 107.4(9) . . ?
O2 C36 C30 113.2(7) . . ?
O1 C36 O2 121.7(6) . . ?
O1 C36 C30 125.1(8) . . ?
C47 C48 C51 125.0(5) . . ?
C49 C48 C47 117.5(5) . . ?
C49 C48 C51 117.4(6) . . ?
C88 C85 C77B 95.8(12) . 2_656 ?
C88 C85 C84 101.6(10) . . ?
C88 C85 C77A 130.4(18) . 2_656 ?
C84 C85 C77B 134.0(14) . 2_656 ?
C84 C85 C77A 109.3(14) . 2_656 ?
C86 C85 C88 99.8(12) . . ?
C86 C85 C77B 119.7(17) . 2_656 ?
C86 C85 C84 98.9(11) . . ?
C86 C85 C77A 112(3) . 2_656 ?
C77A C85 C77B 35.5(13) 2_656 2_656 ?
H10A C105 H10B 108.1 . . ?
C86 C105 H10A 109.5 . . ?
C86 C105 H10B 109.5 . . ?
C1B C105 H10A 109.5 . . ?
C1B C105 H10B 109.5 . . ?
C1B C105 C86 110.8(14) . . ?
C23 C24 C27 120.7(5) . . ?
C25 C24 C27 120.0(5) . . ?
C25 C24 C23 119.2(6) . . ?
O16 C63 N2 118.3(5) . . ?
O16 C63 C64 120.2(5) . . ?
N2 C63 C64 121.0(5) . . ?
C48 C47 C46 119.6(5) . . ?
C48 C47 C100 116.5(10) . . ?
C48 C47 C1E 121.0(7) . . ?
C46 C47 C100 118.7(10) . . ?
C46 C47 C1E 116.3(8) . . ?
O7 C59 N5 120.9(4) . . ?
O7 C59 C53 122.1(5) . . ?
N5 C59 C53 117.0(5) . . ?
C87 C89B H89A 105.1 . . ?
C87 C89B H89B 105.1 . . ?
C87 C89B C90B 129(2) . . ?
H89A C89B H89B 105.9 . . ?
C90B C89B H89A 105.1 . . ?
C90B C89B H89B 105.1 . . ?
C47 C46 H46 118.0 . . ?
C47 C46 C45 123.9(6) . . ?
C45 C46 H46 118.0 . . ?
C41 C40 H40 118.5 . . ?
C41 C40 C39 122.9(5) . . ?
C39 C40 H40 118.5 . . ?
H38A C38 H38B 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
O17 C70 N3 121.8(5) . . ?
O17 C70 C68 121.4(5) . . ?
N3 C70 C68 116.8(5) . . ?
C62 C61 H61 117.0 . . ?
C62 C61 C60 126(2) . . ?
C60 C61 H61 117.0 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
H76A C76B H76B 104.7 . . ?
C77B C76B H76A 101.7 . . ?
C77B C76B H76B 101.7 . . ?
C75 C76B H76A 101.7 . . ?
C75 C76B H76B 101.7 . . ?
C75 C76B C77B 141.1(17) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C85 C77B H77A 104.6 2_656 . ?
C85 C77B H77B 104.6 2_656 . ?
C76B C77B C85 130.7(15) . 2_656 ?
C76B C77B H77A 104.6 . . ?
C76B C77B H77B 104.6 . . ?
H77A C77B H77B 105.7 . . ?
C22 C21 C12 122.8(5) . . ?
C22 C21 C26 116.8(5) . . ?
C26 C21 C12 120.3(4) . . ?
C85 C84 H84A 105.9 . . ?
C85 C84 H84B 105.9 . . ?
H84A C84 H84B 106.3 . . ?
C83 C84 C85 125.5(15) . . ?
C83 C84 H84A 105.9 . . ?
C83 C84 H84B 105.9 . . ?
C52 C57 C102 117.3(17) . . ?
C52 C57 C1G 118.6(6) . . ?
C56 C57 C52 119.0(5) . . ?
C56 C57 C102 123.7(17) . . ?
C56 C57 C1G 122.3(5) . . ?
C87 C86 C85 128.7(16) . . ?
C87 C86 C105 105.7(12) . . ?
C87 C86 H86 103.2 . . ?
C85 C86 H86 103.2 . . ?
C105 C86 C85 110.0(13) . . ?
C105 C86 H86 103.2 . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C45 123.3(5) . . ?
C45 C50 H50 118.3 . . ?
H1A C1 H1B 105.3 . . ?
C104 C1 H1A 103.5 . . ?
C104 C1 H1B 103.5 . . ?
C80B C1 H1A 103.5 1_455 . ?
C80B C1 H1B 103.5 1_455 . ?
C35 C30 C36 118.0(7) . . ?
C35 C30 C31 119.1(5) . . ?
C31 C30 C36 122.9(7) . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 120.9(6) . . ?
C33 C34 H34 119.5 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C1C 121.6(5) . . ?
C13 C8 C1C 119.2(4) . . ?
C30 C35 C34 121.9(6) . . ?
C30 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C42 C43 C93A 120.3(7) . . ?
C42 C43 C93B 120.2(7) . . ?
C44 C43 C42 118.5(5) . . ?
C44 C43 C93A 120.7(7) . . ?
C44 C43 C93B 121.1(8) . . ?
C34 C33 C39 120.7(5) . . ?
C32 C33 C34 116.6(5) . . ?
C32 C33 C39 122.7(5) . . ?
C16 C17 C18 117.4(5) . . ?
C16 C17 C20 121.7(7) . . ?
C18 C17 C20 120.6(6) . . ?
C61 C62 H62A 120.0 . . ?
C61 C62 H62B 120.0 . . ?
H62A C62 H62B 120.0 . . ?
C3 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C3 122.3(6) . . ?
C69 C64 C63 119.5(5) . . ?
C65 C64 C63 122.6(5) . . ?
C65 C64 C69 117.9(5) . . ?
C64 C69 H69 118.9 . . ?
C68 C69 C64 122.1(5) . . ?
C68 C69 H69 118.9 . . ?
C48 C49 C50 121.6(6) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C9 C10 C14 120.3(5) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C14 122.1(4) . . ?
C57 C52 H52 118.9 . . ?
C53 C52 C57 122.2(5) . . ?
C53 C52 H52 118.9 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 122.1(4) . . ?
C41 C42 H42 119.0 . . ?
C3 C2 C4 117.3(6) . . ?
C3 C2 C82 120.8(5) . . ?
C4 C2 C82 121.8(6) . . ?
O18A C102 C57 114(4) . . ?
O18A C102 N6A 126(4) . . ?
N6A C102 C57 120(2) . . ?
C6 C3 C7 116.5(6) . . ?
C2 C3 C6 119.3(5) . . ?
C2 C3 C7 124.3(6) . . ?
C67 C66 C71 123.2(4) . . ?
C65 C66 C67 117.4(4) . . ?
C65 C66 C71 119.4(4) . . ?
C6 C5 H5A 119.9 . . ?
C6 C5 C1C 120.3(6) . . ?
C1C C5 H5A 119.9 . . ?
N5 C60 H60A 109.7 . . ?
N5 C60 H60B 109.7 . . ?
C61 C60 N5 109.6(9) . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.8(4) . . ?
C68 C67 H67 119.6 . . ?
C52 C53 C59 125.4(5) . . ?
C52 C53 C54 118.9(4) . . ?
C54 C53 C59 115.7(4) . . ?
C14 C19 H19 118.8 . . ?
C14 C19 C18 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C33 C32 H32 118.2 . . ?
C31 C32 C33 123.7(6) . . ?
C31 C32 H32 118.2 . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C14 C15 C16 120.4(6) . . ?
C69 C68 C70 124.9(5) . . ?
C69 C68 C67 119.6(4) . . ?
C67 C68 C70 115.5(4) . . ?
O6 C58 N4 120.2(5) . . ?
O6 C58 C55 120.8(5) . . ?
N4 C58 C55 118.9(4) . . ?
C46 C45 C41 122.8(5) . . ?
C50 C45 C46 113.9(5) . . ?
C50 C45 C41 123.2(4) . . ?
O3 C7 C3 114.0(6) . . ?
O4 C7 O3 122.4(5) . . ?
O4 C7 C3 123.6(7) . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C24 C23 C28 125.4(6) . . ?
C24 C23 C22 115.9(5) . . ?
C22 C23 C28 118.1(6) . . ?
N1 C75 H75C 108.2 . . ?
N1 C75 H75D 108.2 . . ?
N1 C75 H75A 108.9 . . ?
N1 C75 H75B 108.9 . . ?
N1 C75 C76A 113.4(15) . . ?
C76B C75 N1 116.5(9) . . ?
C76B C75 H75C 108.2 . . ?
C76B C75 H75D 108.2 . . ?
H75C C75 H75D 107.3 . . ?
H75A C75 H75B 107.7 . . ?
C76A C75 H75A 108.9 . . ?
C76A C75 H75B 108.9 . . ?
C23 C28 H28 117.3 . . ?
C29 C28 C23 125.4(10) . . ?
C29 C28 H28 117.3 . . ?
N1 C71 C66 119.6(4) . . ?
O5 C71 N1 119.4(5) . . ?
O5 C71 C66 121.0(5) . . ?
C38 C37 H37 114.2 . . ?
C38 C37 C31 131.6(7) . . ?
C31 C37 H37 114.2 . . ?
C2 C4 H4A 118.0 . . ?
C1C C4 C2 124.0(6) . . ?
C1C C4 H4A 118.0 . . ?
C10 C11 H11A 118.2 . . ?
C12 C11 C10 123.7(5) . . ?
C12 C11 H11A 118.2 . . ?
C17 C16 C15 124.1(7) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C21 C22 C23 124.6(5) . . ?
C21 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
O8 C97 C96A 110.0(8) . . ?
O8 C97 C96B 115.7(9) . . ?
O9 C97 O8 119.8(7) . . ?
O9 C97 C96A 129.6(9) . . ?
O9 C97 C96B 124.1(10) . . ?
C64 C65 C66 122.3(4) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.8(4) . . ?
C55 C56 H56 119.6 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(6) . . ?
C26 C25 H25 118.8 . . ?
O13 C51 C48 113.0(5) . . ?
O12 C51 O13 125.3(6) . . ?
O12 C51 C48 121.8(7) . . ?
C54 C55 C58 122.1(5) . . ?
C54 C55 C56 119.3(5) . . ?
C56 C55 C58 118.6(4) . . ?
C2 C82 H82 108.2 . . ?
C2 C82 C80A 104.2(11) . . ?
C2 C82 C83 122.8(7) . . ?
C80A C82 H82 108.2 . . ?
C83 C82 H82 108.2 . . ?
C83 C82 C80A 104.3(10) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 C43 121.8(5) . . ?
C39 C44 H44 119.1 . . ?
C40 C41 C45 120.8(5) . . ?
C42 C41 C40 116.7(5) . . ?
C42 C41 C45 122.5(4) . . ?
C19 C14 C10 120.9(6) . . ?
C19 C14 C15 117.7(5) . . ?
C15 C14 C10 121.4(5) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C30 C31 C37 124.0(5) . . ?
C32 C31 C30 117.6(6) . . ?
C32 C31 C37 118.4(6) . . ?
C13 C12 C21 120.1(4) . . ?
C11 C12 C21 122.2(4) . . ?
C11 C12 C13 117.7(5) . . ?
C17 C18 C98 125.7(6) . . ?
C17 C18 C19 117.7(5) . . ?
C19 C18 C98 115.2(7) . . ?
C40 C39 C33 120.2(5) . . ?
C44 C39 C40 117.9(4) . . ?
C44 C39 C33 121.9(5) . . ?
C102 N6A H6A 116.4 . . ?
C102 N6A C103 127(2) . . ?
C103 N6A H6A 116.4 . . ?
C99 C89A H89C 114.8 . . ?
C99 C89A H89D 114.8 . . ?
H89C C89A H89D 111.8 . . ?
C90A C89A C99 83.2(10) . . ?
C90A C89A H89C 114.8 . . ?
C90A C89A H89D 114.8 . . ?
N4 C92 H92A 109.7 . . ?
N4 C92 H92B 109.7 . . ?
N4 C92 H92C 109.1 . . ?
N4 C92 H92D 109.1 . . ?
N4 C92 C4A 109.8(9) . . ?
N4 C92 C4B 112.7(12) . . ?
H92A C92 H92B 108.2 . . ?
H92C C92 H92D 107.8 . . ?
C4A C92 H92A 109.7 . . ?
C4A C92 H92B 109.7 . . ?
C4B C92 H92C 109.1 . . ?
C4B C92 H92D 109.1 . . ?
C91A C92A H92E 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H92E 120.0 . . ?
C92A C91A C90A 119.1(9) . . ?
C96A C91A C92A 120.0 . . ?
C96A C91A C90A 116.6(9) . . ?
C91A C96A C97 129.0(9) . . ?
C95A C96A C97 109.9(9) . . ?
C95A C96A C91A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C92A C93A C43 122.2(9) . . ?
C94A C93A C43 117.7(9) . . ?
C94A C93A C92A 120.0 . . ?
N6A C103 H10C 100.5 . . ?
N6A C103 H10D 100.5 . . ?
N6A C103 C1B 145(5) . . ?
H10C C103 H10D 104.3 . . ?
C1B C103 H10C 100.5 . . ?
C1B C103 H10D 100.5 . . ?
C98 C90A H90A 107.1 . . ?
C89A C90A C98 92.0(10) . . ?
C89A C90A H90A 107.1 . . ?
C91A C90A C98 124.5(12) . . ?
C91A C90A C89A 117.5(11) . . ?
C91A C90A H90A 107.1 . . ?
H79A C79A H79B 107.8 . . ?
C80A C79A H79A 109.0 . . ?
C80A C79A H79B 109.0 . . ?
C78A C79A H79A 109.0 . . ?
C78A C79A H79B 109.0 . . ?
C78A C79A C80A 112.9(16) . . ?
C1 C104 H10E 103.3 . . ?
C1 C104 H10F 103.3 . . ?
C1 C104 C1D 135.4(15) . . ?
H10E C104 H10F 105.2 . . ?
C1D C104 H10E 103.3 . . ?
C1D C104 H10F 103.3 . . ?
C82 C80A H80A 105.4 . . ?
C82 C80A H80B 105.4 . . ?
C79A C80A C82 127.6(15) . . ?
C79A C80A H80A 105.4 . . ?
C79A C80A H80B 105.4 . . ?
H80A C80A H80B 106.0 . . ?
H1AA C1A H1AB 120.0 . . ?
C4A C1A H1AA 120.0 . . ?
C4A C1A H1AB 120.0 . . ?
C92 C4A H4AA 112.5 . . ?
C1A C4A C92 135.1(16) . . ?
C1A C4A H4AA 112.5 . . ?
N2 C78A H78A 109.1 . . ?
N2 C78A H78B 109.1 . . ?
C79A C78A N2 112.4(13) . . ?
C79A C78A H78A 109.1 . . ?
C79A C78A H78B 109.1 . . ?
H78A C78A H78B 107.9 . . ?
C1D N6B H6B 119.3 . . ?
C1G N6B H6B 119.3 . . ?
C1G N6B C1D 121.4(7) . . ?
C93B C92B H92F 118.4 . . ?
C91B C92B H92F 118.4 . . ?
C91B C92B C93B 123.3(14) . . ?
C92B C93B C43 120.0(13) . . ?
C94B C93B C43 118.8(12) . . ?
C94B C93B C92B 120.4(11) . . ?
C97 C96B C91B 124.8(12) . . ?
C95B C96B C97 117.7(13) . . ?
C95B C96B C91B 116.1(10) . . ?
C105 C1B C103 120(2) . . ?
C105 C1B H1BA 107.3 . . ?
C105 C1B H1BB 107.3 . . ?
C103 C1B H1BA 107.3 . . ?
C103 C1B H1BB 107.3 . . ?
H1BA C1B H1BB 106.9 . . ?
H10G C101 H10H 120.0 . . ?
C1E C101 H10G 120.0 . . ?
C1E C101 H10H 120.0 . . ?
C93B C94B H94B 120.7 . . ?
C93B C94B C95B 118.6(12) . . ?
C95B C94B H94B 120.7 . . ?
C92B C91B C96B 115.9(11) . . ?
C92B C91B C90B 114.8(13) . . ?
C96B C91B C90B 129.3(12) . . ?
N2 C78B H78C 106.3 . . ?
N2 C78B H78D 106.3 . . ?
H78C C78B H78D 106.4 . . ?
C79B C78B N2 123.9(13) . . ?
C79B C78B H78C 106.3 . . ?
C79B C78B H78D 106.3 . . ?
C78B C79B H79C 103.1 . . ?
C78B C79B H79D 103.1 . . ?
H79C C79B H79D 105.1 . . ?
C80B C79B C78B 136.1(16) . . ?
C80B C79B H79C 103.1 . . ?
C80B C79B H79D 103.1 . . ?
N3 C72 H72A 108.2 . . ?
N3 C72 H72B 108.2 . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 N3 116.5(10) . . ?
C73 C72 H72A 108.2 . . ?
C73 C72 H72B 108.2 . . ?
C5 C1C C8 120.8(5) . . ?
C4 C1C C8 122.4(5) . . ?
C4 C1C C5 116.7(4) . . ?
C89B C90B C91B 136(3) . . ?
C89B C90B H90B 103.3 . . ?
C89B C90B H90C 103.3 . . ?
C91B C90B H90B 103.3 . . ?
C91B C90B H90C 103.3 . . ?
H90B C90B H90C 105.2 . . ?
C96B C95B C94B 124.3(13) . . ?
C96B C95B H95B 117.8 . . ?
C94B C95B H95B 117.8 . . ?
H77C C77 H77D 120.0 . . ?
C4B C77 H77C 120.0 . . ?
C4B C77 H77D 120.0 . . ?
C72 C73 H73 115.8 . . ?
C74 C73 C72 128.4(15) . . ?
C74 C73 H73 115.8 . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
C1 C80B H80C 104.1 1_655 . ?
C1 C80B H80D 104.1 1_655 . ?
C79B C80B H80C 104.1 . . ?
C79B C80B H80D 104.1 . . ?
H80C C80B H80D 105.5 . . ?
C47 C100 H100 130.6 . . ?
C47 C100 C1F 98.7(13) . . ?
C1F C100 H100 130.6 . . ?
C92 C4B H4B 114.5 . . ?
C77 C4B C92 131(3) . . ?
C77 C4B H4B 114.5 . . ?
C104 C1D H1DA 108.6 . . ?
C104 C1D H1DB 108.6 . . ?
N6B C1D C104 114.7(11) . . ?
N6B C1D H1DA 108.6 . . ?
N6B C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
C47 C1E C101 97.1(10) . . ?
C47 C1E H1E 131.5 . . ?
C101 C1E H1E 131.5 . . ?
C100 C1F H1FA 120.0 . . ?
C100 C1F H1FB 120.0 . . ?
H1FA C1F H1FB 120.0 . . ?
C75 C76A H76C 106.3 . . ?
C75 C76A H76D 106.3 . . ?
H76C C76A H76D 106.4 . . ?
C77A C76A C75 124(2) . . ?
C77A C76A H76C 106.3 . . ?
C77A C76A H76D 106.3 . . ?
C85 C77A H77E 103.8 2_656 . ?
C85 C77A H77F 103.8 2_656 . ?
C76A C77A C85 134(3) . 2_656 ?
C76A C77A H77E 103.8 . . ?
C76A C77A H77F 103.8 . . ?
H77E C77A H77F 105.4 . . ?
C84 C83 H83A 103.4 . . ?
C84 C83 H83B 103.4 . . ?
C82 C83 C84 135.2(12) . . ?
C82 C83 H83A 103.4 . . ?
C82 C83 H83B 103.4 . . ?
H83A C83 H83B 105.2 . . ?
N6B C1G C57 117.8(7) . . ?
O19A C1G C57 120.9(6) . . ?
O19A C1G N6B 121.2(7) . . ?
O11 C20 C17 110.8(6) . . ?
O10 C20 O11 121.2(6) . . ?
O10 C20 C17 128.0(7) . . ?
C21 C26 C25 120.7(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?

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
O7 C59 C53 C52 -174.2(7) . . . . ?
O7 C59 C53 C54 8.6(10) . . . . ?
O17 C70 C68 C69 177.5(7) . . . . ?
O17 C70 C68 C67 -4.1(11) . . . . ?
O2 C36 C30 C35 -3.8(10) . . . . ?
O2 C36 C30 C31 178.1(7) . . . . ?
O6 C58 C55 C54 170.4(7) . . . . ?
O6 C58 C55 C56 -10.0(10) . . . . ?
O14 C27 C24 C23 0.9(13) . . . . ?
O14 C27 C24 C25 177.1(8) . . . . ?
O1 C36 C30 C35 178.1(7) . . . . ?
O1 C36 C30 C31 0.0(12) . . . . ?
O8 C97 C96A C91A 19.6(15) . . . . ?
O8 C97 C96A C95A -147.8(10) . . . . ?
O8 C97 C96B C91B -177.5(16) . . . . ?
O8 C97 C96B C95B 16(2) . . . . ?
O15 C27 C24 C23 178.2(8) . . . . ?
O15 C27 C24 C25 -5.6(11) . . . . ?
O18A C102 N6A C103 -71(7) . . . . ?
O16 C63 C64 C69 15.5(13) . . . . ?
O16 C63 C64 C65 -165.0(9) . . . . ?
O9 C97 C96A C91A -150.9(11) . . . . ?
O9 C97 C96A C95A 41.6(16) . . . . ?
O9 C97 C96B C91B -6(3) . . . . ?
O9 C97 C96B C95B -171.9(14) . . . . ?
N5 C59 C53 C52 3.1(11) . . . . ?
N5 C59 C53 C54 -174.0(6) . . . . ?
N3 C70 C68 C69 -3.5(11) . . . . ?
N3 C70 C68 C67 174.9(7) . . . . ?
N3 C72 C73 C74 -5(2) . . . . ?
N1 C75 C76A C77A -63(4) . . . . ?
N2 C63 C64 C69 -172.0(8) . . . . ?
N2 C63 C64 C65 7.5(13) . . . . ?
N2 C78B C79B C80B 109(2) . . . . ?
N4 C58 C55 C54 -7.4(11) . . . . ?
N4 C58 C55 C56 172.2(7) . . . . ?
N4 C92 C4A C1A -124.7(14) . . . . ?
N4 C92 C4B C77 -159(5) . . . . ?
C27 C24 C23 C28 -6.5(14) . . . . ?
C27 C24 C23 C22 -177.8(7) . . . . ?
C27 C24 C25 C26 175.6(8) . . . . ?
C99 C98 C18 C17 165.0(11) . . . . ?
C99 C98 C18 C19 -28.4(15) . . . . ?
C99 C98 C90A C89A 15.5(10) . . . . ?
C99 C98 C90A C91A 141.2(13) . . . . ?
C99 C89A C90A C98 -14.3(9) . . . . ?
C99 C89A C90A C91A -145.4(13) . . . . ?
C87 C89B C90B C91B 77(8) . . . . ?
C98 C99 C89A C90A 16.3(10) . . . . ?
C36 C30 C35 C34 179.0(7) . . . . ?
C36 C30 C31 C32 178.3(7) . . . . ?
C36 C30 C31 C37 -2.3(12) . . . . ?
C48 C47 C46 C45 -0.4(15) . . . . ?
C48 C47 C100 C1F -142.5(14) . . . . ?
C48 C47 C1E C101 127.5(11) . . . . ?
C85 C84 C83 C82 -112(2) . . . . ?
C24 C23 C28 C29 152.6(11) . . . . ?
C24 C23 C22 C21 -2.6(12) . . . . ?
C24 C25 C26 C21 6.5(14) . . . . ?
C63 N2 C78A C79A 125.7(16) . . . . ?
C63 N2 C78B C79B 82.6(17) . . . . ?
C63 C64 C69 C68 179.4(7) . . . . ?
C63 C64 C65 C66 179.6(7) . . . . ?
C47 C48 C49 C50 -3.2(14) . . . . ?
C47 C48 C51 O13 175.0(8) . . . . ?
C47 C48 C51 O12 -6.0(13) . . . . ?
C47 C46 C45 C50 -1.2(13) . . . . ?
C47 C46 C45 C41 177.0(8) . . . . ?
C59 N5 C60 C61 -88.3(11) . . . . ?
C59 C53 C54 C55 177.4(6) . . . . ?
C89B C87 C86 C85 -165(2) . . . . ?
C46 C47 C100 C1F 63.0(19) . . . . ?
C46 C47 C1E C101 -72.3(13) . . . . ?
C46 C45 C41 C40 -175.5(7) . . . . ?
C46 C45 C41 C42 5.4(11) . . . . ?
C38 C37 C31 C30 -176.9(14) . . . . ?
C38 C37 C31 C32 2.4(19) . . . . ?
C70 N3 C72 C73 -91.5(11) . . . . ?
C88 C85 C84 C83 -91(2) . . . . ?
C88 C85 C86 C87 24(3) . . . . ?
C88 C85 C86 C105 -107(2) . . . . ?
C9 C8 C13 C12 -2.2(9) . . . . ?
C9 C8 C1C C5 -157.1(6) . . . . ?
C9 C8 C1C C4 24.8(10) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C9 C10 C14 C19 151.7(7) . . . . ?
C9 C10 C14 C15 -28.0(10) . . . . ?
C77B C85 C84 C83 19(3) 2_656 . . . ?
C77B C85 C86 C87 -78(3) 2_656 . . . ?
C77B C76B C75 N1 98(2) . . . . ?
C84 C85 C86 C87 128(2) . . . . ?
C84 C85 C86 C105 -3(2) . . . . ?
C57 C52 C53 C59 -179.5(7) . . . . ?
C57 C52 C53 C54 -2.4(10) . . . . ?
C57 C102 N6A C103 107(7) . . . . ?
C57 C56 C55 C54 -1.9(10) . . . . ?
C57 C56 C55 C58 178.5(6) . . . . ?
C86 C87 C89B C90B -91(7) . . . . ?
C86 C85 C84 C83 166.8(19) . . . . ?
C86 C105 C1B C103 -159(5) . . . . ?
C50 C45 C41 C40 2.6(10) . . . . ?
C50 C45 C41 C42 -176.5(7) . . . . ?
C1 C104 C1D N6B 88(2) . . . . ?
C34 C33 C32 C31 -4.2(10) . . . . ?
C34 C33 C39 C40 -152.4(6) . . . . ?
C34 C33 C39 C44 30.3(10) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C8 C9 C10 C14 178.3(6) . . . . ?
C8 C13 C12 C21 -179.1(6) . . . . ?
C8 C13 C12 C11 1.2(9) . . . . ?
C35 C30 C31 C32 0.3(11) . . . . ?
C35 C30 C31 C37 179.6(8) . . . . ?
C35 C34 C33 C32 1.5(11) . . . . ?
C35 C34 C33 C39 179.9(7) . . . . ?
C43 C42 C41 C40 1.8(10) . . . . ?
C43 C42 C41 C45 -179.0(6) . . . . ?
C43 C44 C39 C40 2.6(10) . . . . ?
C43 C44 C39 C33 179.9(6) . . . . ?
C43 C93B C94B C95B -176.8(13) . . . . ?
C33 C34 C35 C30 1.9(12) . . . . ?
C33 C32 C31 C30 3.3(11) . . . . ?
C33 C32 C31 C37 -176.1(7) . . . . ?
C62 C61 C60 N5 132.3(14) . . . . ?
C6 C3 C7 O3 -2.4(10) . . . . ?
C6 C3 C7 O4 179.4(8) . . . . ?
C6 C5 C1C C8 -175.8(7) . . . . ?
C6 C5 C1C C4 2.4(10) . . . . ?
C64 C69 C68 C70 179.8(7) . . . . ?
C64 C69 C68 C67 1.4(10) . . . . ?
C69 C64 C65 C66 -0.9(11) . . . . ?
C49 C48 C47 C46 2.5(13) . . . . ?
C49 C48 C47 C100 -151.7(13) . . . . ?
C49 C48 C47 C1E 162.0(11) . . . . ?
C49 C48 C51 O13 -7.5(11) . . . . ?
C49 C48 C51 O12 171.5(9) . . . . ?
C49 C50 C45 C46 0.6(13) . . . . ?
C49 C50 C45 C41 -177.6(8) . . . . ?
C10 C9 C8 C13 2.0(9) . . . . ?
C10 C9 C8 C1C -179.0(6) . . . . ?
C10 C11 C12 C21 -179.6(6) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C52 C57 C102 O18A 35(3) . . . . ?
C52 C57 C102 N6A -143(2) . . . . ?
C52 C57 C56 C55 -0.4(11) . . . . ?
C52 C57 C1G N6B 179.6(9) . . . . ?
C52 C57 C1G O19A 0.0(17) . . . . ?
C52 C53 C54 C55 0.1(10) . . . . ?
C42 C43 C44 C39 -0.8(10) . . . . ?
C42 C43 C93A C92A -44.7(14) . . . . ?
C42 C43 C93A C94A 132.8(8) . . . . ?
C42 C43 C93B C92B 154.9(13) . . . . ?
C42 C43 C93B C94B -36(2) . . . . ?
C2 C3 C7 O3 178.1(7) . . . . ?
C2 C3 C7 O4 -0.2(12) . . . . ?
C2 C4 C1C C8 177.1(7) . . . . ?
C2 C4 C1C C5 -1.1(11) . . . . ?
C2 C82 C80A C79A -173.9(12) . . . . ?
C2 C82 C83 C84 19(2) . . . . ?
C102 C57 C52 C53 -175(2) . . . . ?
C102 C57 C56 C55 177(2) . . . . ?
C102 N6A C103 C1B -26(13) . . . . ?
C3 C6 C5 C1C -1.2(12) . . . . ?
C3 C2 C4 C1C -1.5(12) . . . . ?
C3 C2 C82 C80A 66.9(11) . . . . ?
C3 C2 C82 C83 -175.3(11) . . . . ?
C66 C67 C68 C70 179.9(6) . . . . ?
C66 C67 C68 C69 -1.6(10) . . . . ?
C5 C6 C3 C2 -1.4(12) . . . . ?
C5 C6 C3 C7 179.0(7) . . . . ?
C60 N5 C59 O7 -2.9(12) . . . . ?
C60 N5 C59 C53 179.7(8) . . . . ?
C67 C66 C71 N1 0.0(11) . . . . ?
C67 C66 C71 O5 -179.9(7) . . . . ?
C67 C66 C65 C64 0.7(10) . . . . ?
C53 C54 C55 C58 -178.4(6) . . . . ?
C53 C54 C55 C56 2.0(10) . . . . ?
C32 C33 C39 C40 25.9(9) . . . . ?
C32 C33 C39 C44 -151.4(6) . . . . ?
C58 N4 C92 C4A -78.3(11) . . . . ?
C58 N4 C92 C4B -125(2) . . . . ?
C45 C50 C49 C48 1.7(15) . . . . ?
C13 C8 C1C C5 21.9(9) . . . . ?
C13 C8 C1C C4 -156.2(6) . . . . ?
C23 C24 C25 C26 -8.2(14) . . . . ?
C75 N1 C71 C66 -172.6(8) . . . . ?
C75 N1 C71 O5 7.3(12) . . . . ?
C75 C76B C77B C85 -140(2) . . . 2_656 ?
C75 C76A C77A C85 -163(4) . . . 2_656 ?
C28 C23 C22 C21 -174.5(8) . . . . ?
C71 N1 C75 C76B 72.2(12) . . . . ?
C71 N1 C75 C76A 108.1(13) . . . . ?
C71 C66 C67 C68 176.6(6) . . . . ?
C71 C66 C65 C64 -175.5(7) . . . . ?
C4 C2 C3 C6 2.7(11) . . . . ?
C4 C2 C3 C7 -177.8(7) . . . . ?
C4 C2 C82 C80A -114.2(10) . . . . ?
C4 C2 C82 C83 3.6(18) . . . . ?
C11 C10 C14 C19 -29.3(10) . . . . ?
C11 C10 C14 C15 151.0(8) . . . . ?
C16 C17 C18 C98 165.1(10) . . . . ?
C16 C17 C18 C19 -1.2(12) . . . . ?
C16 C17 C20 O11 3.3(12) . . . . ?
C16 C17 C20 O10 -175.1(10) . . . . ?
C16 C15 C14 C10 179.4(8) . . . . ?
C16 C15 C14 C19 -0.3(13) . . . . ?
C22 C21 C12 C13 12.4(10) . . . . ?
C22 C21 C12 C11 -167.9(6) . . . . ?
C22 C21 C26 C25 -2.7(12) . . . . ?
C22 C23 C28 C29 -36.3(16) . . . . ?
C97 C96A C95A C94A 168.7(12) . . . . ?
C97 C96B C91B C92B -179.7(17) . . . . ?
C97 C96B C91B C90B 2(3) . . . . ?
C97 C96B C95B C94B 176.2(14) . . . . ?
C65 C64 C69 C68 -0.2(11) . . . . ?
C65 C66 C67 C68 0.5(9) . . . . ?
C65 C66 C71 N1 176.0(7) . . . . ?
C65 C66 C71 O5 -3.9(11) . . . . ?
C56 C57 C52 C53 2.7(11) . . . . ?
C56 C57 C102 O18A -142(3) . . . . ?
C56 C57 C102 N6A 40(3) . . . . ?
C56 C57 C1G N6B -3.8(16) . . . . ?
C56 C57 C1G O19A 176.6(11) . . . . ?
C25 C24 C23 C28 177.3(9) . . . . ?
C25 C24 C23 C22 6.0(12) . . . . ?
C51 C48 C47 C46 -179.9(8) . . . . ?
C51 C48 C47 C100 25.8(15) . . . . ?
C51 C48 C47 C1E -20.5(14) . . . . ?
C51 C48 C49 C50 179.1(8) . . . . ?
C82 C2 C3 C6 -178.4(9) . . . . ?
C82 C2 C3 C7 1.1(13) . . . . ?
C82 C2 C4 C1C 179.6(9) . . . . ?
C44 C43 C42 C41 -1.5(10) . . . . ?
C44 C43 C93A C92A 127.5(10) . . . . ?
C44 C43 C93A C94A -55.0(12) . . . . ?
C44 C43 C93B C92B -21(2) . . . . ?
C44 C43 C93B C94B 148.1(13) . . . . ?
C41 C40 C39 C33 -179.6(6) . . . . ?
C41 C40 C39 C44 -2.3(10) . . . . ?
C14 C10 C11 C12 -179.4(6) . . . . ?
C14 C19 C18 C98 -162.9(9) . . . . ?
C14 C19 C18 C17 4.8(11) . . . . ?
C14 C15 C16 C17 4.0(16) . . . . ?
C31 C30 C35 C34 -2.8(11) . . . . ?
C12 C21 C22 C23 177.4(7) . . . . ?
C12 C21 C26 C25 -179.2(7) . . . . ?
C18 C98 C90A C89A -106.3(10) . . . . ?
C18 C98 C90A C91A 19.4(15) . . . . ?
C18 C17 C16 C15 -3.1(15) . . . . ?
C18 C17 C20 O11 -170.2(8) . . . . ?
C18 C17 C20 O10 11.4(14) . . . . ?
C18 C19 C14 C10 176.3(6) . . . . ?
C18 C19 C14 C15 -4.0(11) . . . . ?
C39 C40 C41 C42 0.1(10) . . . . ?
C39 C40 C41 C45 -179.0(6) . . . . ?
C39 C33 C32 C31 177.5(7) . . . . ?
N6A C103 C1B C105 -104(8) . . . . ?
C89A C99 C98 C18 91.1(13) . . . . ?
C89A C99 C98 C90A -15.1(9) . . . . ?
C92 N4 C58 O6 0.3(13) . . . . ?
C92 N4 C58 C55 178.2(8) . . . . ?
C92A C91A C96A C97 -166.3(14) . . . . ?
C92A C91A C96A C95A 0.0 . . . . ?
C92A C91A C90A C98 -98.2(13) . . . . ?
C92A C91A C90A C89A 15.7(18) . . . . ?
C91A C92A C93A C43 177.5(14) . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C91A C96A C95A C94A 0.0 . . . . ?
C96A C91A C90A C98 58.6(15) . . . . ?
C96A C91A C90A C89A 172.5(11) . . . . ?
C96A C95A C94A C93A 0.0 . . . . ?
C95A C94A C93A C43 -177.6(13) . . . . ?
C95A C94A C93A C92A 0.0 . . . . ?
C93A C43 C42 C41 170.8(9) . . . . ?
C93A C43 C44 C39 -173.1(9) . . . . ?
C93A C92A C91A C96A 0.0 . . . . ?
C93A C92A C91A C90A 156.0(14) . . . . ?
C90A C98 C18 C17 -102.2(10) . . . . ?
C90A C98 C18 C19 64.3(10) . . . . ?
C90A C91A C96A C97 37.1(15) . . . . ?
C90A C91A C96A C95A -156.6(14) . . . . ?
C80A C82 C83 C84 136.9(18) . . . . ?
C80A C79A C78A N2 71(2) . . . . ?
C78A N2 C63 O16 -21.6(19) . . . . ?
C78A N2 C63 C64 165.7(14) . . . . ?
C78A C79A C80A C82 52(2) . . . . ?
C92B C93B C94B C95B -8(2) . . . . ?
C92B C91B C90B C89B 18(3) . . . . ?
C93B C43 C42 C41 -177.7(10) . . . . ?
C93B C43 C44 C39 175.4(11) . . . . ?
C93B C92B C91B C96B 8(3) . . . . ?
C93B C92B C91B C90B -173.0(17) . . . . ?
C93B C94B C95B C96B 1(3) . . . . ?
C96B C91B C90B C89B -163(2) . . . . ?
C1B C105 C86 C87 -18(5) . . . . ?
C1B C105 C86 C85 124(4) . . . . ?
C91B C92B C93B C43 171.3(17) . . . . ?
C91B C92B C93B C94B 2(3) . . . . ?
C91B C96B C95B C94B 9(3) . . . . ?
C78B N2 C63 O16 10.6(14) . . . . ?
C78B N2 C63 C64 -162.0(10) . . . . ?
C78B C79B C80B C1 -157.2(19) . . . 1_655 ?
C72 N3 C70 O17 2.6(13) . . . . ?
C72 N3 C70 C68 -176.4(8) . . . . ?
C1C C8 C13 C12 178.7(6) . . . . ?
C95B C96B C91B C92B -13(2) . . . . ?
C95B C96B C91B C90B 168.1(19) . . . . ?
C80B C1 C104 C1D -175.0(18) 1_455 . . . ?
C100 C47 C46 C45 153.3(13) . . . . ?
C1D N6B C1G C57 -171.4(11) . . . . ?
C1D N6B C1G O19A 8(2) . . . . ?
C1E C47 C46 C45 -160.8(11) . . . . ?
C77A C85 C84 C83 49(3) 2_656 . . . ?
C77A C85 C86 C87 -117(3) 2_656 . . . ?
C77A C85 C86 C105 112(2) 2_656 . . . ?
C83 C82 C80A C79A 56.2(16) . . . . ?
C1G C57 C52 C53 179.3(8) . . . . ?
C1G C57 C56 C55 -177.0(8) . . . . ?
C1G N6B C1D C104 95.5(14) . . . . ?
C20 C17 C16 C15 -176.7(9) . . . . ?
C20 C17 C18 C98 -21.2(14) . . . . ?
C20 C17 C18 C19 172.6(7) . . . . ?
C26 C21 C22 C23 1.0(11) . . . . ?
C26 C21 C12 C13 -171.3(7) . . . . ?
C26 C21 C12 C11 8.5(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were 
found in a volume of 1636Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C6H12] per Asymmetric Unit 
which account for 288 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.291 0.500 0.000 1635.7 268.5 '6 C6H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.613
# start Validation Reply Form
_vrf_PLAT410_ck1222b_1           
;
PROBLEM: Short Intra H...H Contact H15A ..H86 . 1.15 Ang.
RESPONSE: This is caused by the disorder in the respective carbon atoms.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_ck922a
_database_code_depnum_ccdc_archive 'CCDC 2347284'
loop_
_audit_author_name
_audit_author_address
'Krishanu Samanta'
;Dartmouth College
United States of America
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C33 H24 O6), 3(C15 H21 N3 O3)'
_chemical_formula_sum            'C144 H135 N9 O27'
_chemical_formula_weight         2423.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H45N3O9
_chemical_oxdiff_usercomment     S1-BTAEt
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.1160(9)
_cell_length_b                   21.9306(4)
_cell_length_c                   42.5599(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.440(2)
_cell_angle_gamma                90
_cell_volume                     34601.8(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41529
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5410
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    0.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1207
0 0 1 0.1360
1 1 0 0.0172
-1 -1 0 0.0172
-20 8 3 0.0485
20 -8 1 0.0343

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -0.0002 -0.9999 -0.0166 0.0331 0.0037
-0.0003 0.0002 0.9999 0.0166 -0.0331 -0.0037
1.0011 0.9998 0.0004 -0.0680 -0.0447 -0.0072
-1.0011 -0.9998 -0.0004 0.0680 0.0447 0.0072
-20.2230 8.0933 2.7260 -0.0906 0.1640 -0.9823
19.7019 -7.9598 1.1667 0.1559 -0.2845 0.9459

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            138822
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.036
_diffrn_reflns_theta_min         2.455
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   5.00   0.50   13.00    --  -47.19 103.00  -3.00  142
  2  ω     21.00  81.00   0.50   13.00    --   47.19-103.00-106.00  120
  3  ω   -148.00-123.00   0.50   52.00    --  -91.75-103.00-106.00   50
  4  ω    -74.00 -49.00   0.50   52.00    --  -91.75 103.00  -3.00   50
  5  ω     49.00  74.00   0.50   52.00    --  113.25-103.00-106.00   50
  6  ω    109.00 144.00   0.50   52.00    --  113.25 103.00  -3.00   70
  7  ω    -27.00  -2.00   0.50   13.00    --  -47.19  19.00  90.00   50
  8  ω    -82.00 -31.00   0.50   13.00    --  -47.19 125.00-120.00  102
  9  ω    -25.00  27.00   0.50   13.00    --  -47.19  19.00-180.00  104
 10  ω    -50.00 -25.00   0.50   52.00    --  -91.75  45.00-180.00   50
 11  ω   -153.00-127.00   0.50   52.00    --  -91.75 -61.00-180.00   52
 12  ω    -52.00 -26.00   0.50   52.00    --  -91.75  45.00 150.00   52
 13  ω   -163.00-138.00   0.50   52.00    --  -91.75 -45.00   0.00   50
 14  ω    130.00 156.00   0.50   52.00    --  113.25  61.00-150.00   52
 15  ω    137.00 178.00   0.50   52.00    --  113.25  45.00  60.00   82
 16  ω     43.00  69.00   0.50   52.00    --  113.25 -61.00  30.00   52
 17  ω     42.00  67.00   0.50   52.00    --  113.25 -61.00  60.00   50
 18  ω    128.00 156.00   0.50   52.00    --  113.25  61.00 -30.00   56
 19  ω     46.00 101.00   0.50   52.00    --  113.25-125.00-180.00  110
 20  ω     42.00  67.00   0.50   52.00    --  113.25 -61.00-180.00   50
 21  ω     42.00  67.00   0.50   52.00    --  113.25 -61.00 -90.00   50
 22  ω     42.00  68.00   0.50   52.00    --  113.25 -61.00-120.00   52
 23  ω     42.00  69.00   0.50   52.00    --  113.25 -61.00 150.00   54
 24  ω    131.00 167.00   0.50   52.00    --  113.25  61.00 -60.00   72
 25  ω    135.00 177.00   0.50   52.00    --  113.25  77.00 150.00   84
 26  ω    131.00 175.00   0.50   52.00    --  113.25  61.00  30.00   88
 27  ω     42.00  81.00   0.50   52.00    --  113.25 -77.00  30.00   78
 28  ω    126.00 166.00   0.50   52.00    --  113.25  45.00 150.00   80
 29  ω    127.00 178.00   0.50   52.00    --  113.25  61.00   0.00  102
 30  ω    130.00 171.00   0.50   52.00    --  113.25  61.00-120.00   82
 31  ω     72.00  98.00   0.50   52.00    --  113.25-125.00   0.00   52
 32  ω     42.00  67.00   0.50   52.00    --  113.25 -61.00 120.00   50
 33  ω     53.00  99.00   0.50   52.00    --  113.25 -94.00 -90.00   92
 34  ω    117.00 146.00   0.50   52.00    --  113.25 125.00   0.00   58
 35  ω     42.00  70.00   0.50   52.00    --  113.25 -61.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146211000
_diffrn_orient_matrix_UB_12      -0.0533341000
_diffrn_orient_matrix_UB_13      0.0166543000
_diffrn_orient_matrix_UB_21      -0.0217450000
_diffrn_orient_matrix_UB_22      -0.0229338000
_diffrn_orient_matrix_UB_23      -0.0330705000
_diffrn_orient_matrix_UB_31      0.0322531000
_diffrn_orient_matrix_UB_32      -0.0395442000
_diffrn_orient_matrix_UB_33      -0.0036682000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28770
_reflns_number_total             36110
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         36110
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1628P)²+76.9557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.3023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C15B_3-C14_3 \\sim C15A-C14_3
 with sigma of 0.02
 N2_4-C11B_4 \\sim N2_4-C11A
 with sigma of 0.02
 C12B_4-C11B_4 \\sim C12A-C11A
 with sigma of 0.02
 C12B_4-N2_4 \\sim N2_4-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11B_4 \\sim C12B_4 \\sim C11A \\sim C12A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C15B_3, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11B_4, C12B_4, C11A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H14A)=Sof(C15B)=Sof(H15A)=Sof(H15B)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H14)=FVAR(1)
 Sof(H2B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(H2A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C11(H11A,H11B), C8(H8A,H8B), C14(H14A,H14B), C14(H14A,H14B),
 C8(H8A,H8B), C11(H11A,H11B), C14(H14A,H14B), C8(H8A,H8B), C11B(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C6(H6), C2(H2A), N3(H3), N2(H2), C4(H4), C6(H6),
 C2(H2A), N1(H1), N3(H3), C20(H20), C21(H21), C17(H17), C22(H22), C6(H6),
 C2(H2), C4(H4), C26(H26), C30(H30), C12(H12), C8(H8), C27(H27), C9(H9),
 C32(H32), C14(H14), C14(H14A), N1(H1), N3(H3), C1(H1A), C5(H5), C3(H3A),
 N2(H2A), N2(H2B), C11(H11), C12(H12), C8(H8), C14(H14), C4(H4), C2(H2A),
 C6(H6), C30(H30), C26(H26), C21(H21), C17(H17), C29(H29), C18(H18), C32(H32),
 C23(H23), C9(H9), C12(H12), C14(H14), C8(H8), C2(H2), C4(H4), C6(H6), C21(H21),
  C17(H17), C30(H30), C26(H26), C20(H20), C27(H27), C22(H22), C31(H31)
6.c X=CH2 refined with riding coordinates:
 C15A(H15A,H15B), C23(H23A,H23B), C33(H33A,H33B), C15B(H15A,H15B), C15(H15A,
 H15B), C33(H33A,H33B), C24(H24A,H24B), C23(H23A,H23B), C15(H15A,H15B),
 C32(H32A,H32B)
6.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C15(H15A,H15B,
 H15C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C15(H15A,
 H15B,H15C), C9(H9A,H9B,H9C), C12B(H12A,H12B,H12C)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O3(H3), O1(H1), O2(H2), O4(H4A), O6(H6A), O1(H1), O5(H5), O3(H3)
;
_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
C15A C 0.5271(4) 0.3655(6) 0.4367(6) 0.088(5) Uani 0.46(3) 1 d D . P A 1
H15A H 0.547137 0.362287 0.427040 0.105 Uiso 0.46(3) 1 calc R U P A 1
H15B H 0.510981 0.332101 0.435666 0.105 Uiso 0.46(3) 1 calc R U P A 1
C11A C 0.3865(4) 0.7319(5) 0.4877(6) 0.064(4) Uani 0.57(5) 1 d D U P B 1
H11A H 0.373358 0.766696 0.475463 0.077 Uiso 0.57(5) 1 calc R U P B 1
H11B H 0.410927 0.730435 0.483441 0.077 Uiso 0.57(5) 1 calc R U P B 1
C12A C 0.3893(5) 0.7409(8) 0.5237(5) 0.081(5) Uani 0.57(5) 1 d D U P B 1
H12A H 0.365092 0.741156 0.527847 0.121 Uiso 0.57(5) 1 calc R U P B 1
H12B H 0.401269 0.779860 0.530565 0.121 Uiso 0.57(5) 1 calc R U P B 1
H12C H 0.403414 0.707561 0.535756 0.121 Uiso 0.57(5) 1 calc R U P B 1
N1_1 N 0.10429(7) 1.15770(12) 0.27178(10) 0.0620(9) Uani 1 1 d . . . . .
H1_1 H 0.093246 1.124551 0.276046 0.074 Uiso 1 1 calc R U . . .
O2_1 O 0.10659(5) 0.93125(9) 0.28567(5) 0.0409(5) Uani 1 1 d . . . . .
C10_1 C 0.13923(7) 0.93046(12) 0.28952(7) 0.0342(5) Uani 1 1 d . . . . .
C5_1 C 0.16101(8) 0.98835(12) 0.29233(7) 0.0347(6) Uani 1 1 d . . . . .
N2_1 N 0.15742(6) 0.87793(10) 0.29091(6) 0.0390(5) Uani 1 1 d . . . . .
H2_1 H 0.181059 0.878832 0.293972 0.047 Uiso 1 1 calc R U . . .
C4_1 C 0.14148(8) 1.04276(12) 0.28545(7) 0.0352(6) Uani 1 1 d . . . . .
H4_1 H 0.115864 1.041911 0.280598 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.19826(8) 0.99032(12) 0.29976(7) 0.0364(6) Uani 1 1 d . . . . .
H6_1 H 0.211602 0.953568 0.304704 0.044 Uiso 1 1 calc R U . . .
C11_1 C 0.13884(8) 0.81902(13) 0.28745(8) 0.0434(7) Uani 1 1 d . . . . .
H11A_1 H 0.118090 0.821121 0.297733 0.052 Uiso 1 1 calc R U . . .
H11B_1 H 0.155540 0.787184 0.298691 0.052 Uiso 1 1 calc R U . . .
C3_1 C 0.15943(8) 1.09797(12) 0.28570(7) 0.0367(6) Uani 1 1 d . . . . .
C1_1 C 0.21666(8) 1.04573(13) 0.30011(7) 0.0377(6) Uani 1 1 d . . . . .
C12_1 C 0.12568(9) 0.80196(14) 0.25251(9) 0.0467(7) Uani 1 1 d . . . . .
H12A_1 H 0.113750 0.762119 0.250914 0.070 Uiso 1 1 calc R U . . .
H12B_1 H 0.146193 0.799896 0.242292 0.070 Uiso 1 1 calc R U . . .
H12C_1 H 0.108506 0.832734 0.241514 0.070 Uiso 1 1 calc R U . . .
C7_1 C 0.13978(8) 1.15728(13) 0.27594(9) 0.0444(7) Uani 1 1 d . . . . .
C2_1 C 0.19680(8) 1.09922(13) 0.29308(7) 0.0380(6) Uani 1 1 d . . . . .
H2A_1 H 0.208986 1.137069 0.293348 0.046 Uiso 1 1 calc R U . . .
C13_1 C 0.25722(8) 1.04401(13) 0.30699(9) 0.0444(7) Uani 1 1 d . . . . .
O1_1 O 0.15622(6) 1.20345(9) 0.27108(7) 0.0547(6) Uani 1 1 d . . . . .
O3_1 O 0.27353(6) 0.99460(10) 0.31297(8) 0.0593(7) Uani 1 1 d . . . . .
N3_1 N 0.27460(7) 1.09603(12) 0.30618(8) 0.0540(7) Uani 1 1 d . . . . .
H3_1 H 0.262240 1.130228 0.302548 0.065 Uiso 1 1 calc R U . . .
C8_1 C 0.08264(11) 1.21316(17) 0.26001(18) 0.096(2) Uani 1 1 d . . . . .
H8A_1 H 0.091758 1.247444 0.274785 0.116 Uiso 1 1 calc R U . . .
H8B_1 H 0.086313 1.223991 0.238417 0.116 Uiso 1 1 calc R U . . .
C14_1 C 0.31472(10) 1.09804(17) 0.31128(13) 0.0682(12) Uani 1 1 d . . . . .
H14A_1 H 0.323220 1.061233 0.301796 0.082 Uiso 1 1 calc R U . . .
H14B_1 H 0.321816 1.134296 0.300351 0.082 Uiso 1 1 calc R U . . .
C9_1 C 0.04471(17) 1.2064(3) 0.25776(17) 0.105(2) Uani 1 1 d . . . . .
H9A_1 H 0.040486 1.200950 0.279441 0.158 Uiso 1 1 calc R U . . .
H9B_1 H 0.035727 1.170607 0.244505 0.158 Uiso 1 1 calc R U . . .
H9C_1 H 0.031990 1.242875 0.247799 0.158 Uiso 1 1 calc R U . . .
C15_1 C 0.33161(11) 1.1008(2) 0.34636(13) 0.0785(13) Uani 1 1 d . . . . .
H15A_1 H 0.324160 1.065277 0.357147 0.118 Uiso 1 1 calc R U . . .
H15B_1 H 0.323908 1.138181 0.355479 0.118 Uiso 1 1 calc R U . . .
H15C_1 H 0.357924 1.100918 0.349628 0.118 Uiso 1 1 calc R U . . .
C9_2 C 0.10425(15) 1.2089(3) 0.34490(16) 0.0948(16) Uani 1 1 d . . . . .
H9A_2 H 0.088853 1.242613 0.348612 0.142 Uiso 1 1 calc R U . . .
H9B_2 H 0.089237 1.176636 0.332630 0.142 Uiso 1 1 calc R U . . .
H9C_2 H 0.121367 1.223628 0.332662 0.142 Uiso 1 1 calc R U . . .
O2_2 O 0.13849(5) 0.79762(9) 0.36593(6) 0.0468(5) Uani 1 1 d . . . . .
C13_2 C 0.12152(7) 0.84644(12) 0.36485(8) 0.0370(6) Uani 1 1 d . . . . .
N2_2 N 0.08614(7) 0.84688(11) 0.36053(8) 0.0519(7) Uani 1 1 d . . . . .
H2_2 H 0.074969 0.882268 0.358861 0.062 Uiso 1 1 calc R U . . .
C5_2 C 0.14104(7) 0.90657(12) 0.36840(7) 0.0345(6) Uani 1 1 d . . . . .
C14_2 C 0.06469(10) 0.79135(15) 0.35839(13) 0.0662(12) Uani 1 1 d . . . . .
H14A_2 H 0.077185 0.758070 0.349661 0.079 Uiso 1 1 calc R U . . .
H14B_2 H 0.041095 0.798063 0.343150 0.079 Uiso 1 1 calc R U . . .
C4_2 C 0.12351(7) 0.96245(12) 0.36863(7) 0.0351(6) Uani 1 1 d . . . . .
H4_2 H 0.098002 0.963618 0.365409 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.17842(7) 0.90506(12) 0.37313(7) 0.0356(6) Uani 1 1 d . . . . .
H6_2 H 0.190344 0.867094 0.372861 0.043 Uiso 1 1 calc R U . . .
C15_2 C 0.0586(2) 0.7726(3) 0.38998(19) 0.122(2) Uani 1 1 d . . . . .
H15A_2 H 0.080745 0.754498 0.403048 0.183 Uiso 1 1 calc R U . . .
H15B_2 H 0.039090 0.742469 0.386699 0.183 Uiso 1 1 calc R U . . .
H15C_2 H 0.051943 0.808264 0.401169 0.183 Uiso 1 1 calc R U . . .
C3_2 C 0.14325(7) 1.01640(12) 0.37356(7) 0.0344(5) Uani 1 1 d . . . . .
C1_2 C 0.19853(7) 0.95882(12) 0.37828(7) 0.0349(6) Uani 1 1 d . . . . .
C7_2 C 0.12259(8) 1.07440(12) 0.37370(8) 0.0382(6) Uani 1 1 d . . . . .
C2_2 C 0.18047(7) 1.01405(12) 0.37864(7) 0.0357(6) Uani 1 1 d . . . . .
H2A_2 H 0.193975 1.050817 0.382447 0.043 Uiso 1 1 calc R U . . .
C10_2 C 0.23856(8) 0.95994(13) 0.38465(9) 0.0442(7) Uani 1 1 d . . . . .
N1_2 N 0.14061(7) 1.12698(10) 0.37339(7) 0.0429(6) Uani 1 1 d . . . . .
H1_2 H 0.163488 1.125905 0.372667 0.051 Uiso 1 1 calc R U . . .
O1_2 O 0.09081(6) 1.07385(9) 0.37468(7) 0.0542(6) Uani 1 1 d . . . . .
N3_2 N 0.25597(7) 0.90943(12) 0.38080(9) 0.0556(8) Uani 1 1 d . . . . .
H3_2 H 0.243533 0.875677 0.375443 0.067 Uiso 1 1 calc R U . . .
O3_2 O 0.25548(6) 1.00813(10) 0.39322(8) 0.0583(7) Uani 1 1 d . . . . .
C8_2 C 0.12297(10) 1.18584(14) 0.37424(12) 0.0606(10) Uani 1 1 d . . . . .
H8A_2 H 0.105983 1.182066 0.388548 0.073 Uiso 1 1 calc R U . . .
H8B_2 H 0.141589 1.215955 0.384216 0.073 Uiso 1 1 calc R U . . .
C11_2 C 0.29525(10) 0.90756(16) 0.38514(11) 0.0595(9) Uani 1 1 d . . . . .
H11A_2 H 0.301998 0.871427 0.373901 0.071 Uiso 1 1 calc R U . . .
H11B_2 H 0.303376 0.944431 0.375431 0.071 Uiso 1 1 calc R U . . .
C12_2 C 0.31275(14) 0.9047(2) 0.41873(12) 0.0761(12) Uani 1 1 d . . . . .
H12A_2 H 0.306485 0.940931 0.429746 0.114 Uiso 1 1 calc R U . . .
H12B_2 H 0.338940 0.903149 0.421150 0.114 Uiso 1 1 calc R U . . .
H12C_2 H 0.304810 0.868045 0.428290 0.114 Uiso 1 1 calc R U . . .
O2_3 O 0.47071(5) 0.49421(10) 0.46562(6) 0.0448(5) Uani 1 1 d . . . . .
O5_3 O 0.81990(5) 0.77100(9) 0.47879(5) 0.0397(4) Uani 1 1 d . . . . .
H5_3 H 0.831970 0.801822 0.476139 0.060 Uiso 1 1 calc R U . . .
C24_3 C 0.78510(7) 0.78245(12) 0.46762(7) 0.0340(5) Uani 1 1 d . . . . .
O6_3 O 0.77364(5) 0.83362(8) 0.45965(6) 0.0409(5) Uani 1 1 d . . . . .
C19_3 C 0.76212(7) 0.72729(11) 0.46522(7) 0.0327(5) Uani 1 1 d . . . . .
C20_3 C 0.77791(7) 0.67176(12) 0.47747(7) 0.0341(5) Uani 1 1 d . . . . .
H20_3 H 0.803064 0.670363 0.486916 0.041 Uiso 1 1 calc R U . . .
C18_3 C 0.72479(7) 0.72880(11) 0.45122(7) 0.0330(5) Uani 1 1 d . . . . .
C21_3 C 0.75778(7) 0.61928(12) 0.47610(7) 0.0338(5) Uani 1 1 d . . . . .
H21_3 H 0.769211 0.582381 0.484609 0.041 Uiso 1 1 calc R U . . .
C17_3 C 0.70528(7) 0.67476(11) 0.44979(7) 0.0328(5) Uani 1 1 d . . . . .
H17_3 H 0.680253 0.675437 0.439792 0.039 Uiso 1 1 calc R U . . .
C22_3 C 0.70502(8) 0.78411(12) 0.43656(7) 0.0379(6) Uani 1 1 d . . . . .
H22_3 H 0.716630 0.810607 0.424506 0.045 Uiso 1 1 calc R U . . .
C16_3 C 0.72077(7) 0.61967(11) 0.46235(7) 0.0309(5) Uani 1 1 d . . . . .
C23_3 C 0.67221(9) 0.79852(13) 0.43934(9) 0.0479(7) Uani 1 1 d . . . . .
H23A_3 H 0.659934 0.772879 0.451251 0.057 Uiso 1 1 calc R U . . .
H23B_3 H 0.660908 0.834518 0.429426 0.057 Uiso 1 1 calc R U . . .
C1_3 C 0.69873(7) 0.56350(12) 0.46067(7) 0.0328(5) Uani 1 1 d . . . . .
C6_3 C 0.71431(7) 0.50612(12) 0.46049(7) 0.0334(5) Uani 1 1 d . . . . .
H6_3 H 0.739307 0.502956 0.461060 0.040 Uiso 1 1 calc R U . . .
C2_3 C 0.66184(7) 0.56712(12) 0.45895(7) 0.0336(5) Uani 1 1 d . . . . .
H2_3 H 0.651058 0.606146 0.459105 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.69370(8) 0.45299(12) 0.45948(7) 0.0345(6) Uani 1 1 d . . . . .
C3_3 C 0.64022(7) 0.51532(12) 0.45700(7) 0.0327(5) Uani 1 1 d . . . . .
C25_3 C 0.71137(7) 0.39214(12) 0.46011(7) 0.0342(5) Uani 1 1 d . . . . .
C4_3 C 0.65718(8) 0.45836(12) 0.45761(7) 0.0353(6) Uani 1 1 d . . . . .
H4_3 H 0.643089 0.422391 0.456694 0.042 Uiso 1 1 calc R U . . .
C7_3 C 0.60091(7) 0.52049(12) 0.45605(7) 0.0332(5) Uani 1 1 d . . . . .
C26_3 C 0.69253(8) 0.34235(12) 0.44419(7) 0.0365(6) Uani 1 1 d . . . . .
H26_3 H 0.667922 0.346510 0.433225 0.044 Uiso 1 1 calc R U . . .
C30_3 C 0.74725(7) 0.38417(12) 0.47624(7) 0.0356(6) Uani 1 1 d . . . . .
H30_3 H 0.760052 0.417939 0.487334 0.043 Uiso 1 1 calc R U . . .
C12_3 C 0.57862(8) 0.46935(14) 0.45473(9) 0.0482(8) Uani 1 1 d . . . . .
H12_3 H 0.588695 0.430270 0.452850 0.058 Uiso 1 1 calc R U . . .
C8_3 C 0.58449(8) 0.57675(13) 0.45725(10) 0.0487(8) Uani 1 1 d . . . . .
H8_3 H 0.598212 0.612883 0.457134 0.058 Uiso 1 1 calc R U . . .
C27_3 C 0.70982(8) 0.28685(12) 0.44444(7) 0.0371(6) Uani 1 1 d . . . . .
H27_3 H 0.696702 0.253265 0.433446 0.044 Uiso 1 1 calc R U . . .
C29_3 C 0.76525(7) 0.32837(12) 0.47678(7) 0.0351(6) Uani 1 1 d . . . . .
C11_3 C 0.54303(9) 0.47258(15) 0.45599(10) 0.0512(8) Uani 1 1 d . . . . .
C9_3 C 0.54897(8) 0.58145(15) 0.45861(10) 0.0505(8) Uani 1 1 d . . . . .
H9_3 H 0.538689 0.620708 0.459440 0.061 Uiso 1 1 calc R U . . .
C28_3 C 0.74565(8) 0.27861(12) 0.46019(7) 0.0358(6) Uani 1 1 d . . . . .
C32_3 C 0.80315(8) 0.32470(14) 0.49541(9) 0.0459(7) Uani 1 1 d . . . . .
H32_3 H 0.811797 0.285657 0.503266 0.055 Uiso 1 1 calc R U . . .
C10_3 C 0.52772(8) 0.53001(15) 0.45879(8) 0.0431(7) Uani 1 1 d . . . . .
C14_3 C 0.52203(13) 0.4132(2) 0.45071(16) 0.0868(17) Uani 1 1 d D . . . .
H14_3 H 0.501416 0.412419 0.459671 0.104 Uiso 0.46(3) 1 calc R U P A 1
H14A_3 H 0.497497 0.416776 0.439429 0.104 Uiso 0.54(3) 1 calc R U P A 2
C31_3 C 0.76172(8) 0.21634(12) 0.45954(7) 0.0378(6) Uani 1 1 d . . . . .
C33_3 C 0.82547(10) 0.36941(17) 0.50196(12) 0.0710(12) Uani 1 1 d . . . . .
H33A_3 H 0.818050 0.409318 0.494622 0.085 Uiso 1 1 calc R U . . .
H33B_3 H 0.849377 0.362541 0.514148 0.085 Uiso 1 1 calc R U . . .
C13_3 C 0.48994(8) 0.53625(15) 0.46222(8) 0.0424(6) Uani 1 1 d . . . . .
C15B_3 C 0.5320(2) 0.3619(3) 0.4588(4) 0.065(4) Uani 0.54(3) 1 d D . P A 2
H15A_3 H 0.556238 0.354812 0.470183 0.078 Uiso 0.54(3) 1 calc R U P A 2
H15B_3 H 0.515644 0.328712 0.453759 0.078 Uiso 0.54(3) 1 calc R U P A 2
O3_3 O 0.73834(6) 0.17681(9) 0.44313(6) 0.0440(5) Uani 1 1 d . . . . .
H3_3 H 0.748052 0.142277 0.443940 0.066 Uiso 1 1 calc R U . . .
O4_3 O 0.79283(5) 0.20308(9) 0.47235(6) 0.0466(5) Uani 1 1 d . . . . .
O1_3 O 0.47899(6) 0.59418(11) 0.46105(7) 0.0546(6) Uani 1 1 d . . . . .
H1_3 H 0.457901 0.595677 0.463835 0.082 Uiso 1 1 calc R U . . .
N1_4 N 0.41717(6) 0.39673(11) 0.46067(7) 0.0422(6) Uani 1 1 d . . . . .
H1_4 H 0.426984 0.431036 0.456239 0.051 Uiso 1 1 calc R U . . .
O3_4 O 0.25047(5) 0.56014(9) 0.44588(6) 0.0423(5) Uani 1 1 d . . . . .
C13_4 C 0.26742(7) 0.51115(11) 0.45091(7) 0.0332(5) Uani 1 1 d . . . . .
N3_4 N 0.24966(6) 0.45897(10) 0.45157(6) 0.0368(5) Uani 1 1 d . . . . .
H3_4 H 0.262064 0.425087 0.456574 0.044 Uiso 1 1 calc R U . . .
C6_4 C 0.30743(8) 0.50982(12) 0.45642(7) 0.0339(5) Uani 1 1 d . . . . .
C14_4 C 0.21056(8) 0.45615(13) 0.44430(8) 0.0420(7) Uani 1 1 d . . . . .
H14A_4 H 0.201126 0.492300 0.453584 0.050 Uiso 1 1 calc R U . . .
H14B_4 H 0.202983 0.419342 0.454459 0.050 Uiso 1 1 calc R U . . .
C1_4 C 0.32732(8) 0.45564(12) 0.45783(7) 0.0350(6) Uani 1 1 d . . . . .
H1A_4 H 0.315195 0.417500 0.456048 0.042 Uiso 1 1 calc R U . . .
C5_4 C 0.32573(7) 0.56524(12) 0.45985(7) 0.0337(5) Uani 1 1 d . . . . .
H5_4 H 0.312552 0.602176 0.459198 0.040 Uiso 1 1 calc R U . . .
C15_4 C 0.19468(9) 0.45417(16) 0.40820(9) 0.0529(8) Uani 1 1 d . . . . .
H15A_4 H 0.203738 0.418117 0.399001 0.079 Uiso 1 1 calc R U . . .
H15B_4 H 0.201710 0.491004 0.398155 0.079 Uiso 1 1 calc R U . . .
H15C_4 H 0.168321 0.452103 0.404098 0.079 Uiso 1 1 calc R U . . .
C2_4 C 0.36430(7) 0.45711(12) 0.46178(7) 0.0328(5) Uani 1 1 d . . . . .
C4_4 C 0.36294(8) 0.56731(12) 0.46422(7) 0.0346(6) Uani 1 1 d . . . . .
C3_4 C 0.38206(7) 0.51286(12) 0.46466(7) 0.0338(5) Uani 1 1 d . . . . .
H3A_4 H 0.407446 0.513961 0.466942 0.041 Uiso 1 1 calc R U . . .
C7_4 C 0.38370(7) 0.39715(12) 0.46369(7) 0.0360(6) Uani 1 1 d . . . . .
C10_4 C 0.38391(8) 0.62541(13) 0.46911(8) 0.0406(6) Uani 1 1 d . . . . .
O1_4 O 0.36823(5) 0.34899(9) 0.46829(6) 0.0452(5) Uani 1 1 d . . . . .
O2_4 O 0.41552(6) 0.62752(10) 0.46686(7) 0.0573(7) Uani 1 1 d . . . . .
N2_4 N 0.36709(7) 0.67444(12) 0.47678(9) 0.0588(8) Uani 1 1 d D . . . .
H2A_4 H 0.343706 0.672622 0.475335 0.071 Uiso 0.57(5) 1 calc R U P B 1
H2B_4 H 0.345353 0.669679 0.480192 0.071 Uiso 0.43(5) 1 calc R U P B 2
C8_4 C 0.43876(9) 0.34040(15) 0.46448(11) 0.0559(9) Uani 1 1 d . . . . .
H8A_4 H 0.430946 0.313616 0.480303 0.067 Uiso 1 1 calc R U . . .
H8B_4 H 0.464409 0.350893 0.473365 0.067 Uiso 1 1 calc R U . . .
C11B_4 C 0.3828(8) 0.7367(8) 0.4799(6) 0.077(6) Uani 0.43(5) 1 d D U P B 2
H11A_4 H 0.363843 0.767233 0.471510 0.093 Uiso 0.43(5) 1 calc R U P B 2
H11B_4 H 0.401595 0.739868 0.467365 0.093 Uiso 0.43(5) 1 calc R U P B 2
C9_4 C 0.43558(13) 0.3065(2) 0.43389(13) 0.0786(13) Uani 1 1 d . . . . .
H9A_4 H 0.443607 0.332485 0.418185 0.118 Uiso 1 1 calc R U . . .
H9B_4 H 0.410376 0.294704 0.425305 0.118 Uiso 1 1 calc R U . . .
H9C_4 H 0.450668 0.269839 0.437931 0.118 Uiso 1 1 calc R U . . .
C12B_4 C 0.3994(9) 0.7485(10) 0.5158(6) 0.095(7) Uani 0.43(5) 1 d D U P B 2
H12A_4 H 0.414909 0.784662 0.518081 0.143 Uiso 0.43(5) 1 calc R U P B 2
H12B_4 H 0.413826 0.713114 0.525188 0.143 Uiso 0.43(5) 1 calc R U P B 2
H12C_4 H 0.380133 0.755257 0.527175 0.143 Uiso 0.43(5) 1 calc R U P B 2
O2_5 O 0.52796(5) 0.53443(9) 0.37959(6) 0.0428(5) Uani 1 1 d . . . . .
H2_5 H 0.550237 0.535011 0.380620 0.064 Uiso 1 1 calc R U . . .
C13_5 C 0.51563(8) 0.47892(13) 0.37307(8) 0.0384(6) Uani 1 1 d . . . . .
O1_5 O 0.53466(6) 0.43626(9) 0.36829(6) 0.0465(5) Uani 1 1 d . . . . .
C10_5 C 0.47688(7) 0.47267(12) 0.37258(7) 0.0339(5) Uani 1 1 d . . . . .
C11_5 C 0.46019(7) 0.51919(12) 0.38627(7) 0.0356(6) Uani 1 1 d . . . . .
H11_5 H 0.473683 0.554615 0.394263 0.043 Uiso 1 1 calc R U . . .
C9_5 C 0.45591(7) 0.42060(12) 0.36013(7) 0.0357(6) Uani 1 1 d . . . . .
C12_5 C 0.42484(7) 0.51517(12) 0.38849(7) 0.0352(6) Uani 1 1 d . . . . .
H12_5 H 0.414571 0.547282 0.398364 0.042 Uiso 1 1 calc R U . . .
C8_5 C 0.42034(7) 0.41829(12) 0.36237(7) 0.0355(6) Uani 1 1 d . . . . .
H8_5 H 0.406380 0.383576 0.353948 0.043 Uiso 1 1 calc R U . . .
C14_5 C 0.47074(8) 0.37080(14) 0.34328(9) 0.0448(7) Uani 1 1 d . . . . .
H14_5 H 0.488832 0.380611 0.332061 0.054 Uiso 1 1 calc R U . . .
C7_5 C 0.40391(7) 0.46454(12) 0.37643(7) 0.0326(5) Uani 1 1 d . . . . .
C15_5 C 0.45986(10) 0.31340(16) 0.34321(11) 0.0623(10) Uani 1 1 d . . . . .
H15A_5 H 0.441800 0.302524 0.354265 0.075 Uiso 1 1 calc R U . . .
H15B_5 H 0.470113 0.283133 0.332111 0.075 Uiso 1 1 calc R U . . .
C3_5 C 0.36542(7) 0.46064(12) 0.37743(6) 0.0325(5) Uani 1 1 d . . . . .
C4_5 C 0.34463(7) 0.51399(12) 0.37373(7) 0.0320(5) Uani 1 1 d . . . . .
H4_5 H 0.355651 0.551988 0.371256 0.038 Uiso 1 1 calc R U . . .
C2_5 C 0.34900(7) 0.40511(12) 0.38079(7) 0.0333(5) Uani 1 1 d . . . . .
H2A_5 H 0.363019 0.368849 0.383692 0.040 Uiso 1 1 calc R U . . .
C5_5 C 0.30804(7) 0.51218(12) 0.37360(7) 0.0340(5) Uani 1 1 d . . . . .
C1_5 C 0.31213(7) 0.40198(12) 0.37994(7) 0.0335(5) Uani 1 1 d . . . . .
C25_5 C 0.28614(7) 0.56898(12) 0.37013(7) 0.0346(6) Uani 1 1 d . . . . .
C6_5 C 0.29200(7) 0.45564(12) 0.37672(7) 0.0331(5) Uani 1 1 d . . . . .
H6_5 H 0.267076 0.453879 0.376632 0.040 Uiso 1 1 calc R U . . .
C16_5 C 0.29500(8) 0.34177(12) 0.38224(7) 0.0359(6) Uani 1 1 d . . . . .
C30_5 C 0.24945(8) 0.56845(13) 0.35540(7) 0.0382(6) Uani 1 1 d . . . . .
H30_5 H 0.238253 0.531913 0.346099 0.046 Uiso 1 1 calc R U . . .
C26_5 C 0.30182(8) 0.62391(12) 0.38261(7) 0.0374(6) Uani 1 1 d . . . . .
H26_5 H 0.326866 0.624520 0.392545 0.045 Uiso 1 1 calc R U . . .
C21_5 C 0.25956(8) 0.33198(13) 0.36598(7) 0.0366(6) Uani 1 1 d . . . . .
H21_5 H 0.246328 0.365122 0.354647 0.044 Uiso 1 1 calc R U . . .
C17_5 C 0.31381(8) 0.29343(13) 0.39941(7) 0.0391(6) Uani 1 1 d . . . . .
H17_5 H 0.337725 0.299598 0.411745 0.047 Uiso 1 1 calc R U . . .
C29_5 C 0.22921(8) 0.62166(14) 0.35435(8) 0.0426(6) Uani 1 1 d . . . . .
H29_5 H 0.204074 0.620674 0.344796 0.051 Uiso 1 1 calc R U . . .
C27_5 C 0.28225(8) 0.67807(13) 0.38111(8) 0.0395(6) Uani 1 1 d . . . . .
C20_5 C 0.24220(8) 0.27519(13) 0.36546(8) 0.0406(6) Uani 1 1 d . . . . .
C18_5 C 0.29816(9) 0.23644(13) 0.39877(8) 0.0432(7) Uani 1 1 d . . . . .
H18_5 H 0.311794 0.203449 0.409872 0.052 Uiso 1 1 calc R U . . .
C28_5 C 0.24506(8) 0.67608(13) 0.36699(7) 0.0403(6) Uani 1 1 d . . . . .
C32_5 C 0.30191(10) 0.73407(15) 0.39649(9) 0.0518(8) Uani 1 1 d . . . . .
H32_5 H 0.288360 0.763262 0.405191 0.062 Uiso 1 1 calc R U . . .
C19_5 C 0.26257(9) 0.22690(13) 0.38200(7) 0.0415(7) Uani 1 1 d . . . . .
C23_5 C 0.20355(9) 0.27031(16) 0.34575(9) 0.0521(8) Uani 1 1 d . . . . .
H23_5 H 0.196282 0.232663 0.335186 0.063 Uiso 1 1 calc R U . . .
C31_5 C 0.22188(8) 0.73080(14) 0.36610(8) 0.0418(6) Uani 1 1 d . . . . .
C33_5 C 0.33567(11) 0.74573(17) 0.39885(12) 0.0667(11) Uani 1 1 d . . . . .
H33A_5 H 0.350208 0.717758 0.390469 0.080 Uiso 1 1 calc R U . . .
H33B_5 H 0.345942 0.782279 0.408961 0.080 Uiso 1 1 calc R U . . .
C22_5 C 0.24660(9) 0.16391(13) 0.38180(8) 0.0421(7) Uani 1 1 d . . . . .
C24_5 C 0.17917(11) 0.31450(19) 0.34214(11) 0.0654(10) Uani 1 1 d . . . . .
H24A_5 H 0.185378 0.352827 0.352317 0.078 Uiso 1 1 calc R U . . .
H24B_5 H 0.155500 0.307814 0.329382 0.078 Uiso 1 1 calc R U . . .
O4_5 O 0.18693(6) 0.71760(10) 0.36017(7) 0.0516(6) Uani 1 1 d . . . . .
H4A_5 H 0.175409 0.748470 0.363760 0.077 Uiso 1 1 calc R U . . .
O3_5 O 0.23275(6) 0.78281(10) 0.37018(7) 0.0537(6) Uani 1 1 d . . . . .
O5_5 O 0.21494(6) 0.15256(10) 0.37189(6) 0.0511(5) Uani 1 1 d . . . . .
O6_5 O 0.27090(6) 0.12303(10) 0.39378(7) 0.0542(6) Uani 1 1 d . . . . .
H6A_5 H 0.260707 0.089726 0.395692 0.081 Uiso 1 1 calc R U . . .
C23_6 C 0.35528(9) 0.26229(14) 0.32520(8) 0.0476(7) Uani 1 1 d . . . . .
H23A_6 H 0.370515 0.289318 0.317049 0.057 Uiso 1 1 calc R U . . .
H23B_6 H 0.365153 0.227120 0.337045 0.057 Uiso 1 1 calc R U . . .
O1_6 O 0.54768(6) 0.47256(9) 0.29847(6) 0.0441(5) Uani 1 1 d . . . . .
H1_6 H 0.568790 0.470530 0.295769 0.066 Uiso 1 1 calc R U . . .
C13_6 C 0.53691(8) 0.53070(14) 0.29662(8) 0.0404(6) Uani 1 1 d . . . . .
O2_6 O 0.55626(6) 0.57277(10) 0.29334(7) 0.0515(6) Uani 1 1 d . . . . .
C10_6 C 0.49822(7) 0.53643(12) 0.29771(7) 0.0362(6) Uani 1 1 d . . . . .
C11_6 C 0.48449(8) 0.58732(13) 0.31075(7) 0.0376(6) Uani 1 1 d . . . . .
C9_6 C 0.47475(8) 0.48943(12) 0.28372(7) 0.0370(6) Uani 1 1 d . . . . .
H9_6 H 0.484150 0.454920 0.274953 0.044 Uiso 1 1 calc R U . . .
C12_6 C 0.44784(7) 0.58803(12) 0.31019(7) 0.0363(6) Uani 1 1 d . . . . .
H12_6 H 0.438526 0.621606 0.319791 0.044 Uiso 1 1 calc R U . . .
C14_6 C 0.50836(8) 0.63683(14) 0.32679(9) 0.0466(7) Uani 1 1 d . . . . .
H14_6 H 0.532835 0.626894 0.336088 0.056 Uiso 1 1 calc R U . . .
C8_6 C 0.43849(8) 0.49234(12) 0.28244(7) 0.0350(6) Uani 1 1 d . . . . .
H8_6 H 0.423020 0.460647 0.272159 0.042 Uiso 1 1 calc R U . . .
C7_6 C 0.42404(7) 0.54180(12) 0.29622(7) 0.0327(5) Uani 1 1 d . . . . .
C15_6 C 0.49806(10) 0.69450(16) 0.32915(12) 0.0656(11) Uani 1 1 d . . . . .
H15A_6 H 0.473800 0.706139 0.320142 0.079 Uiso 1 1 calc R U . . .
H15B_6 H 0.514986 0.723890 0.339851 0.079 Uiso 1 1 calc R U . . .
C3_6 C 0.38510(7) 0.54379(12) 0.29588(7) 0.0333(5) Uani 1 1 d . . . . .
C2_6 C 0.36430(7) 0.49063(11) 0.29247(7) 0.0322(5) Uani 1 1 d . . . . .
H2_6 H 0.375708 0.452468 0.291250 0.039 Uiso 1 1 calc R U . . .
C4_6 C 0.36733(7) 0.59915(12) 0.29783(7) 0.0352(6) Uani 1 1 d . . . . .
H4_6 H 0.380836 0.635935 0.299997 0.042 Uiso 1 1 calc R U . . .
C1_6 C 0.32737(7) 0.49189(12) 0.29081(7) 0.0329(5) Uani 1 1 d . . . . .
C5_6 C 0.33075(7) 0.60205(12) 0.29669(7) 0.0343(5) Uani 1 1 d . . . . .
C16_6 C 0.30601(7) 0.43480(12) 0.28785(7) 0.0334(5) Uani 1 1 d . . . . .
C6_6 C 0.31093(7) 0.54795(12) 0.29306(7) 0.0339(5) Uani 1 1 d . . . . .
H6_6 H 0.285798 0.549374 0.292111 0.041 Uiso 1 1 calc R U . . .
C25_6 C 0.31262(7) 0.66135(12) 0.29915(7) 0.0352(6) Uani 1 1 d . . . . .
C21_6 C 0.26960(8) 0.43363(13) 0.27216(8) 0.0400(6) Uani 1 1 d . . . . .
H21_6 H 0.258520 0.469406 0.261783 0.048 Uiso 1 1 calc R U . . .
C17_6 C 0.32115(7) 0.38048(12) 0.30220(7) 0.0340(5) Uani 1 1 d . . . . .
H17_6 H 0.346047 0.380299 0.312684 0.041 Uiso 1 1 calc R U . . .
C30_6 C 0.27573(7) 0.66902(12) 0.28629(7) 0.0361(6) Uani 1 1 d . . . . .
H30_6 H 0.262317 0.635413 0.275635 0.043 Uiso 1 1 calc R U . . .
C26_6 C 0.33231(8) 0.71107(14) 0.31416(8) 0.0445(7) Uani 1 1 d . . . . .
H26_6 H 0.357342 0.706915 0.323633 0.053 Uiso 1 1 calc R U . . .
C20_6 C 0.24940(8) 0.38114(13) 0.27149(8) 0.0405(6) Uani 1 1 d . . . . .
H20_6 H 0.224617 0.381520 0.260673 0.049 Uiso 1 1 calc R U . . .
C18_6 C 0.30172(8) 0.32693(12) 0.30192(7) 0.0362(6) Uani 1 1 d . . . . .
C29_6 C 0.25755(8) 0.72369(13) 0.28829(7) 0.0384(6) Uani 1 1 d . . . . .
C27_6 C 0.31547(8) 0.76618(14) 0.31526(8) 0.0453(7) Uani 1 1 d . . . . .
H27_6 H 0.329353 0.800223 0.324799 0.054 Uiso 1 1 calc R U . . .
C19_6 C 0.26462(8) 0.32759(13) 0.28637(7) 0.0380(6) Uani 1 1 d . . . . .
C22_6 C 0.32035(8) 0.27360(13) 0.32004(8) 0.0402(6) Uani 1 1 d . . . . .
H22_6 H 0.306026 0.245487 0.328582 0.048 Uiso 1 1 calc R U . . .
C28_6 C 0.27860(8) 0.77339(14) 0.30274(8) 0.0423(6) Uani 1 1 d . . . . .
C31_6 C 0.21849(8) 0.72683(14) 0.27425(8) 0.0417(6) Uani 1 1 d . . . . .
H31_6 H 0.208730 0.764823 0.265681 0.050 Uiso 1 1 calc R U . . .
C24_6 C 0.24083(8) 0.27270(13) 0.28458(8) 0.0412(6) Uani 1 1 d . . . . .
C33_6 C 0.26235(8) 0.83566(14) 0.30455(8) 0.0436(7) Uani 1 1 d . . . . .
C32_6 C 0.19616(9) 0.68063(16) 0.27274(10) 0.0526(8) Uani 1 1 d . . . . .
H32A_6 H 0.204994 0.641971 0.281080 0.063 Uiso 1 1 calc R U . . .
H32B_6 H 0.171189 0.685914 0.263321 0.063 Uiso 1 1 calc R U . . .
O6_6 O 0.25135(6) 0.22198(9) 0.29419(6) 0.0434(5) Uani 1 1 d . . . . .
O5_6 O 0.20653(6) 0.28466(10) 0.27066(7) 0.0540(6) Uani 1 1 d . . . . .
H5_6 H 0.193628 0.254837 0.273179 0.081 Uiso 1 1 calc R U . . .
O4_6 O 0.23081(6) 0.84522(10) 0.30259(7) 0.0529(6) Uani 1 1 d . . . . .
O3_6 O 0.28696(6) 0.87933(10) 0.30842(7) 0.0547(6) Uani 1 1 d . . . . .
H3_6 H 0.276935 0.913366 0.308723 0.082 Uiso 1 1 calc R U . . .


_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
C15A H15A 0.9500 . ?
C15A H15B 0.9500 . ?
C15A C14_3 1.242(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.524(13) . ?
C11A N2_4 1.480(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N1_1 H1_1 0.8800 . ?
N1_1 C7_1 1.323(4) . ?
N1_1 C8_1 1.490(5) . ?
O2_1 C10_1 1.216(3) . ?
C10_1 C5_1 1.506(4) . ?
C10_1 N2_1 1.339(3) . ?
C5_1 C4_1 1.401(4) . ?
C5_1 C6_1 1.382(4) . ?
N2_1 H2_1 0.8800 . ?
N2_1 C11_1 1.464(4) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C3_1 1.389(4) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C1_1 1.401(4) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C11_1 C12_1 1.502(5) . ?
C3_1 C7_1 1.510(4) . ?
C3_1 C2_1 1.386(4) . ?
C1_1 C2_1 1.391(4) . ?
C1_1 C13_1 1.506(4) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C7_1 O1_1 1.233(4) . ?
C2_1 H2A_1 0.9500 . ?
C13_1 O3_1 1.246(4) . ?
C13_1 N3_1 1.324(4) . ?
N3_1 H3_1 0.8800 . ?
N3_1 C14_1 1.495(4) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C9_1 1.434(7) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C14_1 C15_1 1.483(7) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C9_2 C8_2 1.382(7) . ?
O2_2 C13_2 1.246(3) . ?
C13_2 N2_2 1.318(4) . ?
C13_2 C5_2 1.505(4) . ?
N2_2 H2_2 0.8800 . ?
N2_2 C14_2 1.458(4) . ?
C5_2 C4_2 1.397(4) . ?
C5_2 C6_2 1.392(4) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C14_2 C15_2 1.475(8) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C3_2 1.392(4) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C1_2 1.395(4) . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C3_2 C7_2 1.497(4) . ?
C3_2 C2_2 1.386(4) . ?
C1_2 C2_2 1.395(4) . ?
C1_2 C10_2 1.487(4) . ?
C7_2 N1_2 1.344(4) . ?
C7_2 O1_2 1.222(4) . ?
C2_2 H2A_2 0.9500 . ?
C10_2 N3_2 1.321(4) . ?
C10_2 O3_2 1.248(4) . ?
N1_2 H1_2 0.8800 . ?
N1_2 C8_2 1.460(4) . ?
N3_2 H3_2 0.8800 . ?
N3_2 C11_2 1.466(5) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C11_2 C12_2 1.432(6) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
O2_3 C13_3 1.207(4) . ?
O5_3 H5_3 0.8400 . ?
O5_3 C24_3 1.325(3) . ?
C24_3 O6_3 1.223(3) . ?
C24_3 C19_3 1.483(3) . ?
C19_3 C20_3 1.404(4) . ?
C19_3 C18_3 1.409(4) . ?
C20_3 H20_3 0.9500 . ?
C20_3 C21_3 1.377(4) . ?
C18_3 C17_3 1.393(4) . ?
C18_3 C22_3 1.486(4) . ?
C21_3 H21_3 0.9500 . ?
C21_3 C16_3 1.396(4) . ?
C17_3 H17_3 0.9500 . ?
C17_3 C16_3 1.396(4) . ?
C22_3 H22_3 0.9500 . ?
C22_3 C23_3 1.321(4) . ?
C16_3 C1_3 1.483(3) . ?
C23_3 H23A_3 0.9500 . ?
C23_3 H23B_3 0.9500 . ?
C1_3 C6_3 1.392(4) . ?
C1_3 C2_3 1.393(4) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C5_3 1.400(4) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.395(4) . ?
C5_3 C25_3 1.493(4) . ?
C5_3 C4_3 1.380(4) . ?
C3_3 C4_3 1.404(4) . ?
C3_3 C7_3 1.494(4) . ?
C25_3 C26_3 1.393(4) . ?
C25_3 C30_3 1.391(4) . ?
C4_3 H4_3 0.9500 . ?
C7_3 C12_3 1.400(4) . ?
C7_3 C8_3 1.390(4) . ?
C26_3 H26_3 0.9500 . ?
C26_3 C27_3 1.383(4) . ?
C30_3 H30_3 0.9500 . ?
C30_3 C29_3 1.401(4) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C11_3 1.372(4) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.372(4) . ?
C27_3 H27_3 0.9500 . ?
C27_3 C28_3 1.386(4) . ?
C29_3 C28_3 1.415(4) . ?
C29_3 C32_3 1.480(4) . ?
C11_3 C10_3 1.405(5) . ?
C11_3 C14_3 1.518(5) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.390(4) . ?
C28_3 C31_3 1.500(4) . ?
C32_3 H32_3 0.9500 . ?
C32_3 C33_3 1.285(5) . ?
C10_3 C13_3 1.487(4) . ?
C14_3 H14_3 0.9500 . ?
C14_3 H14A_3 0.9500 . ?
C14_3 C15B_3 1.212(9) . ?
C31_3 O3_3 1.321(4) . ?
C31_3 O4_3 1.219(4) . ?
C33_3 H33A_3 0.9500 . ?
C33_3 H33B_3 0.9500 . ?
C13_3 O1_3 1.334(4) . ?
C15B_3 H15A_3 0.9500 . ?
C15B_3 H15B_3 0.9500 . ?
O3_3 H3_3 0.8400 . ?
O1_3 H1_3 0.8400 . ?
N1_4 H1_4 0.8800 . ?
N1_4 C7_4 1.312(4) . ?
N1_4 C8_4 1.472(4) . ?
O3_4 C13_4 1.246(3) . ?
C13_4 N3_4 1.333(3) . ?
C13_4 C6_4 1.488(4) . ?
N3_4 H3_4 0.8800 . ?
N3_4 C14_4 1.451(4) . ?
C6_4 C1_4 1.403(4) . ?
C6_4 C5_4 1.392(4) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C14_4 C15_4 1.515(5) . ?
C1_4 H1A_4 0.9500 . ?
C1_4 C2_4 1.381(4) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C4_4 1.388(4) . ?
C15_4 H15A_4 0.9800 . ?
C15_4 H15B_4 0.9800 . ?
C15_4 H15C_4 0.9800 . ?
C2_4 C3_4 1.389(4) . ?
C2_4 C7_4 1.501(4) . ?
C4_4 C3_4 1.397(4) . ?
C4_4 C10_4 1.493(4) . ?
C3_4 H3A_4 0.9500 . ?
C7_4 O1_4 1.247(3) . ?
C10_4 O2_4 1.231(4) . ?
C10_4 N2_4 1.331(4) . ?
N2_4 H2A_4 0.8800 . ?
N2_4 H2B_4 0.8800 . ?
N2_4 C11B_4 1.485(14) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C8_4 C9_4 1.480(6) . ?
C11B_4 H11A_4 0.9900 . ?
C11B_4 H11B_4 0.9900 . ?
C11B_4 C12B_4 1.534(16) . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C12B_4 H12A_4 0.9800 . ?
C12B_4 H12B_4 0.9800 . ?
C12B_4 H12C_4 0.9800 . ?
O2_5 H2_5 0.8400 . ?
O2_5 C13_5 1.311(3) . ?
C13_5 O1_5 1.230(3) . ?
C13_5 C10_5 1.479(4) . ?
C10_5 C11_5 1.399(4) . ?
C10_5 C9_5 1.424(4) . ?
C11_5 H11_5 0.9500 . ?
C11_5 C12_5 1.375(4) . ?
C9_5 C8_5 1.382(4) . ?
C9_5 C14_5 1.488(4) . ?
C12_5 H12_5 0.9500 . ?
C12_5 C7_5 1.394(4) . ?
C8_5 H8_5 0.9500 . ?
C8_5 C7_5 1.397(4) . ?
C14_5 H14_5 0.9500 . ?
C14_5 C15_5 1.325(5) . ?
C7_5 C3_5 1.480(4) . ?
C15_5 H15A_5 0.9500 . ?
C15_5 H15B_5 0.9500 . ?
C3_5 C4_5 1.401(4) . ?
C3_5 C2_5 1.391(4) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.394(4) . ?
C2_5 H2A_5 0.9500 . ?
C2_5 C1_5 1.399(4) . ?
C5_5 C25_5 1.488(4) . ?
C5_5 C6_5 1.402(4) . ?
C1_5 C6_5 1.394(4) . ?
C1_5 C16_5 1.486(4) . ?
C25_5 C30_5 1.393(4) . ?
C25_5 C26_5 1.394(4) . ?
C6_5 H6_5 0.9500 . ?
C16_5 C21_5 1.384(4) . ?
C16_5 C17_5 1.389(4) . ?
C30_5 H30_5 0.9500 . ?
C30_5 C29_5 1.394(4) . ?
C26_5 H26_5 0.9500 . ?
C26_5 C27_5 1.396(4) . ?
C21_5 H21_5 0.9500 . ?
C21_5 C20_5 1.408(4) . ?
C17_5 H17_5 0.9500 . ?
C17_5 C18_5 1.382(4) . ?
C29_5 H29_5 0.9500 . ?
C29_5 C28_5 1.388(4) . ?
C27_5 C28_5 1.406(4) . ?
C27_5 C32_5 1.507(5) . ?
C20_5 C19_5 1.402(5) . ?
C20_5 C23_5 1.520(5) . ?
C18_5 H18_5 0.9500 . ?
C18_5 C19_5 1.394(5) . ?
C28_5 C31_5 1.486(4) . ?
C32_5 H32_5 0.9500 . ?
C32_5 C33_5 1.293(5) . ?
C19_5 C22_5 1.509(4) . ?
C23_5 H23_5 0.9500 . ?
C23_5 C24_5 1.327(5) . ?
C31_5 O4_5 1.329(4) . ?
C31_5 O3_5 1.212(4) . ?
C33_5 H33A_5 0.9500 . ?
C33_5 H33B_5 0.9500 . ?
C22_5 O5_5 1.208(4) . ?
C22_5 O6_5 1.304(4) . ?
C24_5 H24A_5 0.9500 . ?
C24_5 H24B_5 0.9500 . ?
O4_5 H4A_5 0.8400 . ?
O6_5 H6A_5 0.8400 . ?
C23_6 H23A_6 0.9500 . ?
C23_6 H23B_6 0.9500 . ?
C23_6 C22_6 1.322(5) . ?
O1_6 H1_6 0.8400 . ?
O1_6 C13_6 1.336(4) . ?
C13_6 O2_6 1.209(4) . ?
C13_6 C10_6 1.491(4) . ?
C10_6 C11_6 1.401(4) . ?
C10_6 C9_6 1.404(4) . ?
C11_6 C12_6 1.392(4) . ?
C11_6 C14_6 1.478(4) . ?
C9_6 H9_6 0.9500 . ?
C9_6 C8_6 1.372(4) . ?
C12_6 H12_6 0.9500 . ?
C12_6 C7_6 1.398(4) . ?
C14_6 H14_6 0.9500 . ?
C14_6 C15_6 1.335(5) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C7_6 1.405(4) . ?
C7_6 C3_6 1.482(4) . ?
C15_6 H15A_6 0.9500 . ?
C15_6 H15B_6 0.9500 . ?
C3_6 C2_6 1.398(4) . ?
C3_6 C4_6 1.402(4) . ?
C2_6 H2_6 0.9500 . ?
C2_6 C1_6 1.393(4) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.385(4) . ?
C1_6 C16_6 1.483(4) . ?
C1_6 C6_6 1.393(4) . ?
C5_6 C6_6 1.396(4) . ?
C5_6 C25_6 1.488(4) . ?
C16_6 C21_6 1.393(4) . ?
C16_6 C17_6 1.401(4) . ?
C6_6 H6_6 0.9500 . ?
C25_6 C30_6 1.395(4) . ?
C25_6 C26_6 1.392(4) . ?
C21_6 H21_6 0.9500 . ?
C21_6 C20_6 1.382(4) . ?
C17_6 H17_6 0.9500 . ?
C17_6 C18_6 1.387(4) . ?
C30_6 H30_6 0.9500 . ?
C30_6 C29_6 1.397(4) . ?
C26_6 H26_6 0.9500 . ?
C26_6 C27_6 1.375(4) . ?
C20_6 H20_6 0.9500 . ?
C20_6 C19_6 1.395(4) . ?
C18_6 C19_6 1.415(4) . ?
C18_6 C22_6 1.488(4) . ?
C29_6 C28_6 1.407(4) . ?
C29_6 C31_6 1.472(4) . ?
C27_6 H27_6 0.9500 . ?
C27_6 C28_6 1.391(4) . ?
C19_6 C24_6 1.498(4) . ?
C22_6 H22_6 0.9500 . ?
C28_6 C33_6 1.509(4) . ?
C31_6 H31_6 0.9500 . ?
C31_6 C32_6 1.315(4) . ?
C24_6 O6_6 1.220(4) . ?
C24_6 O5_6 1.330(4) . ?
C33_6 O4_6 1.204(4) . ?
C33_6 O3_6 1.324(4) . ?
C32_6 H32A_6 0.9500 . ?
C32_6 H32B_6 0.9500 . ?
O5_6 H5_6 0.8400 . ?
O3_6 H3_6 0.8400 . ?

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
H15A C15A H15B 120.0 . . ?
C14_3 C15A H15A 120.0 . . ?
C14_3 C15A H15B 120.0 . . ?
H11A C11A H11B 108.2 . . ?
C12A C11A H11A 109.7 . . ?
C12A C11A H11B 109.7 . . ?
N2_4 C11A H11A 109.7 . . ?
N2_4 C11A H11B 109.7 . . ?
N2_4 C11A C12A 109.8(9) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7_1 N1_1 H1_1 119.3 . . ?
C7_1 N1_1 C8_1 121.3(3) . . ?
C8_1 N1_1 H1_1 119.3 . . ?
O2_1 C10_1 C5_1 121.7(2) . . ?
O2_1 C10_1 N2_1 121.4(2) . . ?
N2_1 C10_1 C5_1 116.8(2) . . ?
C4_1 C5_1 C10_1 116.4(2) . . ?
C6_1 C5_1 C10_1 124.2(2) . . ?
C6_1 C5_1 C4_1 119.3(2) . . ?
C10_1 N2_1 H2_1 119.3 . . ?
C10_1 N2_1 C11_1 121.4(2) . . ?
C11_1 N2_1 H2_1 119.3 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 C5_1 120.2(3) . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C5_1 C6_1 C1_1 121.0(2) . . ?
C1_1 C6_1 H6_1 119.5 . . ?
N2_1 C11_1 H11A_1 109.4 . . ?
N2_1 C11_1 H11B_1 109.4 . . ?
N2_1 C11_1 C12_1 111.2(3) . . ?
H11A_1 C11_1 H11B_1 108.0 . . ?
C12_1 C11_1 H11A_1 109.4 . . ?
C12_1 C11_1 H11B_1 109.4 . . ?
C4_1 C3_1 C7_1 122.4(3) . . ?
C2_1 C3_1 C4_1 119.8(3) . . ?
C2_1 C3_1 C7_1 117.6(2) . . ?
C6_1 C1_1 C13_1 118.0(2) . . ?
C2_1 C1_1 C6_1 118.9(3) . . ?
C2_1 C1_1 C13_1 123.1(3) . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N1_1 C7_1 C3_1 118.0(3) . . ?
O1_1 C7_1 N1_1 121.0(3) . . ?
O1_1 C7_1 C3_1 121.0(3) . . ?
C3_1 C2_1 C1_1 120.8(3) . . ?
C3_1 C2_1 H2A_1 119.6 . . ?
C1_1 C2_1 H2A_1 119.6 . . ?
O3_1 C13_1 C1_1 120.2(3) . . ?
O3_1 C13_1 N3_1 121.7(3) . . ?
N3_1 C13_1 C1_1 118.1(3) . . ?
C13_1 N3_1 H3_1 119.2 . . ?
C13_1 N3_1 C14_1 121.5(3) . . ?
C14_1 N3_1 H3_1 119.2 . . ?
N1_1 C8_1 H8A_1 108.7 . . ?
N1_1 C8_1 H8B_1 108.7 . . ?
H8A_1 C8_1 H8B_1 107.6 . . ?
C9_1 C8_1 N1_1 114.1(4) . . ?
C9_1 C8_1 H8A_1 108.7 . . ?
C9_1 C8_1 H8B_1 108.7 . . ?
N3_1 C14_1 H14A_1 109.7 . . ?
N3_1 C14_1 H14B_1 109.7 . . ?
H14A_1 C14_1 H14B_1 108.2 . . ?
C15_1 C14_1 N3_1 109.7(4) . . ?
C15_1 C14_1 H14A_1 109.7 . . ?
C15_1 C14_1 H14B_1 109.7 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
O2_2 C13_2 N2_2 121.1(2) . . ?
O2_2 C13_2 C5_2 120.6(2) . . ?
N2_2 C13_2 C5_2 118.3(2) . . ?
C13_2 N2_2 H2_2 118.5 . . ?
C13_2 N2_2 C14_2 122.9(3) . . ?
C14_2 N2_2 H2_2 118.5 . . ?
C4_2 C5_2 C13_2 122.9(2) . . ?
C6_2 C5_2 C13_2 117.3(2) . . ?
C6_2 C5_2 C4_2 119.7(2) . . ?
N2_2 C14_2 H14A_2 109.1 . . ?
N2_2 C14_2 H14B_2 109.1 . . ?
N2_2 C14_2 C15_2 112.4(4) . . ?
H14A_2 C14_2 H14B_2 107.9 . . ?
C15_2 C14_2 H14A_2 109.1 . . ?
C15_2 C14_2 H14B_2 109.1 . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 C5_2 120.3(2) . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C5_2 C6_2 C1_2 120.6(2) . . ?
C1_2 C6_2 H6_2 119.7 . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C4_2 C3_2 C7_2 117.2(2) . . ?
C2_2 C3_2 C4_2 119.3(2) . . ?
C2_2 C3_2 C7_2 123.5(2) . . ?
C6_2 C1_2 C10_2 123.1(2) . . ?
C2_2 C1_2 C6_2 118.8(2) . . ?
C2_2 C1_2 C10_2 118.1(2) . . ?
N1_2 C7_2 C3_2 117.3(2) . . ?
O1_2 C7_2 C3_2 121.2(2) . . ?
O1_2 C7_2 N1_2 121.5(3) . . ?
C3_2 C2_2 C1_2 121.4(3) . . ?
C3_2 C2_2 H2A_2 119.3 . . ?
C1_2 C2_2 H2A_2 119.3 . . ?
N3_2 C10_2 C1_2 119.2(3) . . ?
O3_2 C10_2 C1_2 120.4(3) . . ?
O3_2 C10_2 N3_2 120.4(3) . . ?
C7_2 N1_2 H1_2 119.4 . . ?
C7_2 N1_2 C8_2 121.3(3) . . ?
C8_2 N1_2 H1_2 119.4 . . ?
C10_2 N3_2 H3_2 118.8 . . ?
C10_2 N3_2 C11_2 122.4(3) . . ?
C11_2 N3_2 H3_2 118.8 . . ?
C9_2 C8_2 N1_2 116.4(4) . . ?
C9_2 C8_2 H8A_2 108.2 . . ?
C9_2 C8_2 H8B_2 108.2 . . ?
N1_2 C8_2 H8A_2 108.2 . . ?
N1_2 C8_2 H8B_2 108.2 . . ?
H8A_2 C8_2 H8B_2 107.3 . . ?
N3_2 C11_2 H11A_2 109.5 . . ?
N3_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 108.1 . . ?
C12_2 C11_2 N3_2 110.6(4) . . ?
C12_2 C11_2 H11A_2 109.5 . . ?
C12_2 C11_2 H11B_2 109.5 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C24_3 O5_3 H5_3 109.5 . . ?
O5_3 C24_3 C19_3 113.3(2) . . ?
O6_3 C24_3 O5_3 122.5(2) . . ?
O6_3 C24_3 C19_3 124.2(2) . . ?
C20_3 C19_3 C24_3 119.1(2) . . ?
C20_3 C19_3 C18_3 118.7(2) . . ?
C18_3 C19_3 C24_3 122.1(2) . . ?
C19_3 C20_3 H20_3 119.2 . . ?
C21_3 C20_3 C19_3 121.5(2) . . ?
C21_3 C20_3 H20_3 119.2 . . ?
C19_3 C18_3 C22_3 124.1(2) . . ?
C17_3 C18_3 C19_3 118.3(2) . . ?
C17_3 C18_3 C22_3 117.5(2) . . ?
C20_3 C21_3 H21_3 119.6 . . ?
C20_3 C21_3 C16_3 120.8(2) . . ?
C16_3 C21_3 H21_3 119.6 . . ?
C18_3 C17_3 H17_3 118.5 . . ?
C18_3 C17_3 C16_3 123.1(2) . . ?
C16_3 C17_3 H17_3 118.5 . . ?
C18_3 C22_3 H22_3 118.1 . . ?
C23_3 C22_3 C18_3 123.7(3) . . ?
C23_3 C22_3 H22_3 118.1 . . ?
C21_3 C16_3 C17_3 117.5(2) . . ?
C21_3 C16_3 C1_3 121.4(2) . . ?
C17_3 C16_3 C1_3 121.1(2) . . ?
C22_3 C23_3 H23A_3 120.0 . . ?
C22_3 C23_3 H23B_3 120.0 . . ?
H23A_3 C23_3 H23B_3 120.0 . . ?
C6_3 C1_3 C16_3 120.9(2) . . ?
C6_3 C1_3 C2_3 118.5(2) . . ?
C2_3 C1_3 C16_3 120.6(2) . . ?
C1_3 C6_3 H6_3 119.5 . . ?
C1_3 C6_3 C5_3 121.0(2) . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C1_3 C2_3 H2_3 118.9 . . ?
C1_3 C2_3 C3_3 122.1(2) . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C6_3 C5_3 C25_3 119.7(2) . . ?
C4_3 C5_3 C6_3 118.8(2) . . ?
C4_3 C5_3 C25_3 121.5(2) . . ?
C2_3 C3_3 C4_3 117.4(2) . . ?
C2_3 C3_3 C7_3 121.0(2) . . ?
C4_3 C3_3 C7_3 121.5(2) . . ?
C26_3 C25_3 C5_3 120.8(2) . . ?
C30_3 C25_3 C5_3 120.6(2) . . ?
C30_3 C25_3 C26_3 118.6(2) . . ?
C5_3 C4_3 C3_3 122.1(2) . . ?
C5_3 C4_3 H4_3 119.0 . . ?
C3_3 C4_3 H4_3 119.0 . . ?
C12_3 C7_3 C3_3 122.4(2) . . ?
C8_3 C7_3 C3_3 121.6(2) . . ?
C8_3 C7_3 C12_3 116.0(3) . . ?
C25_3 C26_3 H26_3 120.2 . . ?
C27_3 C26_3 C25_3 119.7(3) . . ?
C27_3 C26_3 H26_3 120.2 . . ?
C25_3 C30_3 H30_3 118.7 . . ?
C25_3 C30_3 C29_3 122.6(3) . . ?
C29_3 C30_3 H30_3 118.7 . . ?
C7_3 C12_3 H12_3 118.2 . . ?
C11_3 C12_3 C7_3 123.6(3) . . ?
C11_3 C12_3 H12_3 118.2 . . ?
C7_3 C8_3 H8_3 119.2 . . ?
C9_3 C8_3 C7_3 121.7(3) . . ?
C9_3 C8_3 H8_3 119.2 . . ?
C26_3 C27_3 H27_3 118.9 . . ?
C26_3 C27_3 C28_3 122.2(3) . . ?
C28_3 C27_3 H27_3 118.9 . . ?
C30_3 C29_3 C28_3 117.8(3) . . ?
C30_3 C29_3 C32_3 118.0(2) . . ?
C28_3 C29_3 C32_3 124.2(2) . . ?
C12_3 C11_3 C10_3 118.9(3) . . ?
C12_3 C11_3 C14_3 116.2(3) . . ?
C10_3 C11_3 C14_3 124.5(3) . . ?
C8_3 C9_3 H9_3 119.3 . . ?
C8_3 C9_3 C10_3 121.4(3) . . ?
C10_3 C9_3 H9_3 119.3 . . ?
C27_3 C28_3 C29_3 119.2(2) . . ?
C27_3 C28_3 C31_3 118.1(2) . . ?
C29_3 C28_3 C31_3 122.7(3) . . ?
C29_3 C32_3 H32_3 116.9 . . ?
C33_3 C32_3 C29_3 126.1(3) . . ?
C33_3 C32_3 H32_3 116.9 . . ?
C11_3 C10_3 C13_3 121.4(3) . . ?
C9_3 C10_3 C11_3 118.2(3) . . ?
C9_3 C10_3 C13_3 120.3(3) . . ?
C15A C14_3 C11_3 131.2(8) . . ?
C15A C14_3 H14_3 114.4 . . ?
C11_3 C14_3 H14_3 114.4 . . ?
C11_3 C14_3 H14A_3 115.3 . . ?
C15B_3 C14_3 C11_3 129.4(7) . . ?
C15B_3 C14_3 H14A_3 115.3 . . ?
O3_3 C31_3 C28_3 112.3(2) . . ?
O4_3 C31_3 C28_3 124.6(3) . . ?
O4_3 C31_3 O3_3 123.1(2) . . ?
C32_3 C33_3 H33A_3 120.0 . . ?
C32_3 C33_3 H33B_3 120.0 . . ?
H33A_3 C33_3 H33B_3 120.0 . . ?
O2_3 C13_3 C10_3 124.8(3) . . ?
O2_3 C13_3 O1_3 122.6(3) . . ?
O1_3 C13_3 C10_3 112.7(3) . . ?
C14_3 C15B_3 H15A_3 120.0 . . ?
C14_3 C15B_3 H15B_3 120.0 . . ?
H15A_3 C15B_3 H15B_3 120.0 . . ?
C31_3 O3_3 H3_3 109.5 . . ?
C13_3 O1_3 H1_3 109.5 . . ?
C7_4 N1_4 H1_4 119.1 . . ?
C7_4 N1_4 C8_4 121.8(2) . . ?
C8_4 N1_4 H1_4 119.1 . . ?
O3_4 C13_4 N3_4 119.9(2) . . ?
O3_4 C13_4 C6_4 121.0(2) . . ?
N3_4 C13_4 C6_4 119.1(2) . . ?
C13_4 N3_4 H3_4 118.9 . . ?
C13_4 N3_4 C14_4 122.2(2) . . ?
C14_4 N3_4 H3_4 118.9 . . ?
C1_4 C6_4 C13_4 123.2(2) . . ?
C5_4 C6_4 C13_4 118.0(2) . . ?
C5_4 C6_4 C1_4 118.8(3) . . ?
N3_4 C14_4 H14A_4 109.3 . . ?
N3_4 C14_4 H14B_4 109.3 . . ?
N3_4 C14_4 C15_4 111.5(3) . . ?
H14A_4 C14_4 H14B_4 108.0 . . ?
C15_4 C14_4 H14A_4 109.3 . . ?
C15_4 C14_4 H14B_4 109.3 . . ?
C6_4 C1_4 H1A_4 119.6 . . ?
C2_4 C1_4 C6_4 120.8(2) . . ?
C2_4 C1_4 H1A_4 119.6 . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C4_4 C5_4 C6_4 120.9(2) . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C14_4 C15_4 H15A_4 109.5 . . ?
C14_4 C15_4 H15B_4 109.5 . . ?
C14_4 C15_4 H15C_4 109.5 . . ?
H15A_4 C15_4 H15B_4 109.5 . . ?
H15A_4 C15_4 H15C_4 109.5 . . ?
H15B_4 C15_4 H15C_4 109.5 . . ?
C1_4 C2_4 C3_4 119.6(2) . . ?
C1_4 C2_4 C7_4 117.5(2) . . ?
C3_4 C2_4 C7_4 122.8(2) . . ?
C5_4 C4_4 C3_4 119.2(2) . . ?
C5_4 C4_4 C10_4 123.0(2) . . ?
C3_4 C4_4 C10_4 117.8(2) . . ?
C2_4 C3_4 C4_4 120.6(2) . . ?
C2_4 C3_4 H3A_4 119.7 . . ?
C4_4 C3_4 H3A_4 119.7 . . ?
N1_4 C7_4 C2_4 118.6(2) . . ?
O1_4 C7_4 N1_4 121.0(2) . . ?
O1_4 C7_4 C2_4 120.4(2) . . ?
O2_4 C10_4 C4_4 121.5(3) . . ?
O2_4 C10_4 N2_4 121.6(3) . . ?
N2_4 C10_4 C4_4 116.8(2) . . ?
C11A N2_4 H2A_4 119.0 . . ?
C10_4 N2_4 C11A 122.1(6) . . ?
C10_4 N2_4 H2A_4 119.0 . . ?
C10_4 N2_4 H2B_4 118.1 . . ?
C10_4 N2_4 C11B_4 123.9(13) . . ?
C11B_4 N2_4 H2B_4 118.1 . . ?
N1_4 C8_4 H8A_4 108.9 . . ?
N1_4 C8_4 H8B_4 108.9 . . ?
N1_4 C8_4 C9_4 113.3(3) . . ?
H8A_4 C8_4 H8B_4 107.7 . . ?
C9_4 C8_4 H8A_4 108.9 . . ?
C9_4 C8_4 H8B_4 108.9 . . ?
N2_4 C11B_4 H11A_4 110.1 . . ?
N2_4 C11B_4 H11B_4 110.1 . . ?
N2_4 C11B_4 C12B_4 108.0(12) . . ?
H11A_4 C11B_4 H11B_4 108.4 . . ?
C12B_4 C11B_4 H11A_4 110.1 . . ?
C12B_4 C11B_4 H11B_4 110.1 . . ?
C8_4 C9_4 H9A_4 109.5 . . ?
C8_4 C9_4 H9B_4 109.5 . . ?
C8_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C11B_4 C12B_4 H12A_4 109.5 . . ?
C11B_4 C12B_4 H12B_4 109.5 . . ?
C11B_4 C12B_4 H12C_4 109.5 . . ?
H12A_4 C12B_4 H12B_4 109.5 . . ?
H12A_4 C12B_4 H12C_4 109.5 . . ?
H12B_4 C12B_4 H12C_4 109.5 . . ?
C13_5 O2_5 H2_5 109.5 . . ?
O2_5 C13_5 C10_5 113.4(2) . . ?
O1_5 C13_5 O2_5 123.0(3) . . ?
O1_5 C13_5 C10_5 123.6(3) . . ?
C11_5 C10_5 C13_5 118.4(2) . . ?
C11_5 C10_5 C9_5 118.0(2) . . ?
C9_5 C10_5 C13_5 123.5(2) . . ?
C10_5 C11_5 H11_5 119.0 . . ?
C12_5 C11_5 C10_5 122.0(2) . . ?
C12_5 C11_5 H11_5 119.0 . . ?
C10_5 C9_5 C14_5 121.6(2) . . ?
C8_5 C9_5 C10_5 118.6(2) . . ?
C8_5 C9_5 C14_5 119.7(3) . . ?
C11_5 C12_5 H12_5 119.6 . . ?
C11_5 C12_5 C7_5 120.8(3) . . ?
C7_5 C12_5 H12_5 119.6 . . ?
C9_5 C8_5 H8_5 118.4 . . ?
C9_5 C8_5 C7_5 123.2(3) . . ?
C7_5 C8_5 H8_5 118.4 . . ?
C9_5 C14_5 H14_5 118.5 . . ?
C15_5 C14_5 C9_5 123.0(3) . . ?
C15_5 C14_5 H14_5 118.5 . . ?
C12_5 C7_5 C8_5 117.4(2) . . ?
C12_5 C7_5 C3_5 121.5(2) . . ?
C8_5 C7_5 C3_5 121.1(2) . . ?
C14_5 C15_5 H15A_5 120.0 . . ?
C14_5 C15_5 H15B_5 120.0 . . ?
H15A_5 C15_5 H15B_5 120.0 . . ?
C4_5 C3_5 C7_5 119.1(2) . . ?
C2_5 C3_5 C7_5 121.7(2) . . ?
C2_5 C3_5 C4_5 119.1(2) . . ?
C3_5 C4_5 H4_5 119.5 . . ?
C5_5 C4_5 C3_5 121.0(2) . . ?
C5_5 C4_5 H4_5 119.5 . . ?
C3_5 C2_5 H2A_5 119.6 . . ?
C3_5 C2_5 C1_5 120.9(2) . . ?
C1_5 C2_5 H2A_5 119.6 . . ?
C4_5 C5_5 C25_5 121.0(2) . . ?
C4_5 C5_5 C6_5 118.9(2) . . ?
C6_5 C5_5 C25_5 120.2(2) . . ?
C2_5 C1_5 C16_5 119.7(2) . . ?
C6_5 C1_5 C2_5 119.2(2) . . ?
C6_5 C1_5 C16_5 121.1(2) . . ?
C30_5 C25_5 C5_5 121.3(2) . . ?
C30_5 C25_5 C26_5 118.4(2) . . ?
C26_5 C25_5 C5_5 120.3(3) . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C1_5 C6_5 C5_5 120.9(2) . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C21_5 C16_5 C1_5 119.8(3) . . ?
C21_5 C16_5 C17_5 118.0(3) . . ?
C17_5 C16_5 C1_5 122.1(3) . . ?
C25_5 C30_5 H30_5 120.1 . . ?
C25_5 C30_5 C29_5 119.8(3) . . ?
C29_5 C30_5 H30_5 120.1 . . ?
C25_5 C26_5 H26_5 118.6 . . ?
C25_5 C26_5 C27_5 122.7(3) . . ?
C27_5 C26_5 H26_5 118.6 . . ?
C16_5 C21_5 H21_5 118.5 . . ?
C16_5 C21_5 C20_5 123.1(3) . . ?
C20_5 C21_5 H21_5 118.5 . . ?
C16_5 C17_5 H17_5 119.6 . . ?
C18_5 C17_5 C16_5 120.8(3) . . ?
C18_5 C17_5 H17_5 119.6 . . ?
C30_5 C29_5 H29_5 119.4 . . ?
C28_5 C29_5 C30_5 121.3(3) . . ?
C28_5 C29_5 H29_5 119.4 . . ?
C26_5 C27_5 C28_5 117.9(3) . . ?
C26_5 C27_5 C32_5 117.8(3) . . ?
C28_5 C27_5 C32_5 124.2(3) . . ?
C21_5 C20_5 C23_5 117.6(3) . . ?
C19_5 C20_5 C21_5 117.2(3) . . ?
C19_5 C20_5 C23_5 125.2(3) . . ?
C17_5 C18_5 H18_5 119.7 . . ?
C17_5 C18_5 C19_5 120.6(3) . . ?
C19_5 C18_5 H18_5 119.7 . . ?
C29_5 C28_5 C27_5 119.8(3) . . ?
C29_5 C28_5 C31_5 118.8(3) . . ?
C27_5 C28_5 C31_5 121.4(3) . . ?
C27_5 C32_5 H32_5 117.3 . . ?
C33_5 C32_5 C27_5 125.5(3) . . ?
C33_5 C32_5 H32_5 117.3 . . ?
C20_5 C19_5 C22_5 120.9(3) . . ?
C18_5 C19_5 C20_5 120.2(3) . . ?
C18_5 C19_5 C22_5 118.9(3) . . ?
C20_5 C23_5 H23_5 117.4 . . ?
C24_5 C23_5 C20_5 125.1(3) . . ?
C24_5 C23_5 H23_5 117.4 . . ?
O4_5 C31_5 C28_5 113.1(3) . . ?
O3_5 C31_5 C28_5 125.1(3) . . ?
O3_5 C31_5 O4_5 121.8(3) . . ?
C32_5 C33_5 H33A_5 120.0 . . ?
C32_5 C33_5 H33B_5 120.0 . . ?
H33A_5 C33_5 H33B_5 120.0 . . ?
O5_5 C22_5 C19_5 124.0(3) . . ?
O5_5 C22_5 O6_5 123.8(3) . . ?
O6_5 C22_5 C19_5 112.2(3) . . ?
C23_5 C24_5 H24A_5 120.0 . . ?
C23_5 C24_5 H24B_5 120.0 . . ?
H24A_5 C24_5 H24B_5 120.0 . . ?
C31_5 O4_5 H4A_5 109.5 . . ?
C22_5 O6_5 H6A_5 109.5 . . ?
H23A_6 C23_6 H23B_6 120.0 . . ?
C22_6 C23_6 H23A_6 120.0 . . ?
C22_6 C23_6 H23B_6 120.0 . . ?
C13_6 O1_6 H1_6 109.5 . . ?
O1_6 C13_6 C10_6 111.8(2) . . ?
O2_6 C13_6 O1_6 123.2(3) . . ?
O2_6 C13_6 C10_6 125.0(3) . . ?
C11_6 C10_6 C13_6 122.9(2) . . ?
C11_6 C10_6 C9_6 119.5(3) . . ?
C9_6 C10_6 C13_6 117.5(3) . . ?
C10_6 C11_6 C14_6 121.4(3) . . ?
C12_6 C11_6 C10_6 117.9(3) . . ?
C12_6 C11_6 C14_6 120.5(3) . . ?
C10_6 C9_6 H9_6 119.3 . . ?
C8_6 C9_6 C10_6 121.3(3) . . ?
C8_6 C9_6 H9_6 119.3 . . ?
C11_6 C12_6 H12_6 118.4 . . ?
C11_6 C12_6 C7_6 123.3(3) . . ?
C7_6 C12_6 H12_6 118.4 . . ?
C11_6 C14_6 H14_6 117.6 . . ?
C15_6 C14_6 C11_6 124.8(3) . . ?
C15_6 C14_6 H14_6 117.6 . . ?
C9_6 C8_6 H8_6 119.7 . . ?
C9_6 C8_6 C7_6 120.6(3) . . ?
C7_6 C8_6 H8_6 119.7 . . ?
C12_6 C7_6 C8_6 117.3(2) . . ?
C12_6 C7_6 C3_6 122.2(2) . . ?
C8_6 C7_6 C3_6 120.5(2) . . ?
C14_6 C15_6 H15A_6 120.0 . . ?
C14_6 C15_6 H15B_6 120.0 . . ?
H15A_6 C15_6 H15B_6 120.0 . . ?
C2_6 C3_6 C7_6 121.3(2) . . ?
C2_6 C3_6 C4_6 117.3(2) . . ?
C4_6 C3_6 C7_6 121.4(2) . . ?
C3_6 C2_6 H2_6 119.0 . . ?
C1_6 C2_6 C3_6 122.0(2) . . ?
C1_6 C2_6 H2_6 119.0 . . ?
C3_6 C4_6 H4_6 118.9 . . ?
C5_6 C4_6 C3_6 122.3(2) . . ?
C5_6 C4_6 H4_6 118.9 . . ?
C2_6 C1_6 C16_6 121.1(2) . . ?
C2_6 C1_6 C6_6 118.6(2) . . ?
C6_6 C1_6 C16_6 120.3(2) . . ?
C4_6 C5_6 C6_6 118.6(2) . . ?
C4_6 C5_6 C25_6 121.2(2) . . ?
C6_6 C5_6 C25_6 120.2(2) . . ?
C21_6 C16_6 C1_6 121.5(2) . . ?
C21_6 C16_6 C17_6 117.2(2) . . ?
C17_6 C16_6 C1_6 121.2(2) . . ?
C1_6 C6_6 C5_6 121.2(2) . . ?
C1_6 C6_6 H6_6 119.4 . . ?
C5_6 C6_6 H6_6 119.4 . . ?
C30_6 C25_6 C5_6 121.3(2) . . ?
C26_6 C25_6 C5_6 120.5(2) . . ?
C26_6 C25_6 C30_6 118.2(2) . . ?
C16_6 C21_6 H21_6 119.6 . . ?
C20_6 C21_6 C16_6 120.9(3) . . ?
C20_6 C21_6 H21_6 119.6 . . ?
C16_6 C17_6 H17_6 118.3 . . ?
C18_6 C17_6 C16_6 123.4(3) . . ?
C18_6 C17_6 H17_6 118.3 . . ?
C25_6 C30_6 H30_6 118.4 . . ?
C25_6 C30_6 C29_6 123.3(3) . . ?
C29_6 C30_6 H30_6 118.4 . . ?
C25_6 C26_6 H26_6 120.1 . . ?
C27_6 C26_6 C25_6 119.9(3) . . ?
C27_6 C26_6 H26_6 120.1 . . ?
C21_6 C20_6 H20_6 119.3 . . ?
C21_6 C20_6 C19_6 121.4(3) . . ?
C19_6 C20_6 H20_6 119.3 . . ?
C17_6 C18_6 C19_6 118.0(3) . . ?
C17_6 C18_6 C22_6 118.1(3) . . ?
C19_6 C18_6 C22_6 123.7(2) . . ?
C30_6 C29_6 C28_6 116.8(3) . . ?
C30_6 C29_6 C31_6 119.0(3) . . ?
C28_6 C29_6 C31_6 124.2(3) . . ?
C26_6 C27_6 H27_6 119.2 . . ?
C26_6 C27_6 C28_6 121.7(3) . . ?
C28_6 C27_6 H27_6 119.2 . . ?
C20_6 C19_6 C18_6 119.0(2) . . ?
C20_6 C19_6 C24_6 118.1(3) . . ?
C18_6 C19_6 C24_6 122.9(3) . . ?
C23_6 C22_6 C18_6 125.1(3) . . ?
C23_6 C22_6 H22_6 117.5 . . ?
C18_6 C22_6 H22_6 117.5 . . ?
C29_6 C28_6 C33_6 121.6(3) . . ?
C27_6 C28_6 C29_6 120.1(3) . . ?
C27_6 C28_6 C33_6 118.3(3) . . ?
C29_6 C31_6 H31_6 117.8 . . ?
C32_6 C31_6 C29_6 124.5(3) . . ?
C32_6 C31_6 H31_6 117.8 . . ?
O6_6 C24_6 C19_6 124.6(3) . . ?
O6_6 C24_6 O5_6 122.8(3) . . ?
O5_6 C24_6 C19_6 112.6(3) . . ?
O4_6 C33_6 C28_6 124.7(3) . . ?
O4_6 C33_6 O3_6 123.4(3) . . ?
O3_6 C33_6 C28_6 111.9(3) . . ?
C31_6 C32_6 H32A_6 120.0 . . ?
C31_6 C32_6 H32B_6 120.0 . . ?
H32A_6 C32_6 H32B_6 120.0 . . ?
C24_6 O5_6 H5_6 109.5 . . ?
C33_6 O3_6 H3_6 109.5 . . ?

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
C12A C11A N2_4 C10_4 -108.0(10) . . . . ?
O2_1 C10_1 C5_1 C4_1 -9.3(4) . . . . ?
O2_1 C10_1 C5_1 C6_1 173.6(3) . . . . ?
O2_1 C10_1 N2_1 C11_1 0.8(4) . . . . ?
C10_1 C5_1 C4_1 C3_1 -176.4(3) . . . . ?
C10_1 C5_1 C6_1 C1_1 176.3(3) . . . . ?
C10_1 N2_1 C11_1 C12_1 85.1(3) . . . . ?
C5_1 C10_1 N2_1 C11_1 -178.1(3) . . . . ?
C5_1 C4_1 C3_1 C7_1 175.1(3) . . . . ?
C5_1 C4_1 C3_1 C2_1 -0.6(4) . . . . ?
C5_1 C6_1 C1_1 C2_1 0.5(4) . . . . ?
C5_1 C6_1 C1_1 C13_1 -177.4(3) . . . . ?
N2_1 C10_1 C5_1 C4_1 169.6(3) . . . . ?
N2_1 C10_1 C5_1 C6_1 -7.5(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(4) . . . . ?
C4_1 C3_1 C7_1 N1_1 10.4(5) . . . . ?
C4_1 C3_1 C7_1 O1_1 -167.5(3) . . . . ?
C4_1 C3_1 C2_1 C1_1 0.3(5) . . . . ?
C6_1 C5_1 C4_1 C3_1 0.8(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.3(5) . . . . ?
C6_1 C1_1 C13_1 O3_1 -1.8(5) . . . . ?
C6_1 C1_1 C13_1 N3_1 177.6(3) . . . . ?
C1_1 C13_1 N3_1 C14_1 -177.3(3) . . . . ?
C7_1 N1_1 C8_1 C9_1 -178.3(5) . . . . ?
C7_1 C3_1 C2_1 C1_1 -175.6(3) . . . . ?
C2_1 C3_1 C7_1 N1_1 -173.8(3) . . . . ?
C2_1 C3_1 C7_1 O1_1 8.3(5) . . . . ?
C2_1 C1_1 C13_1 O3_1 -179.6(3) . . . . ?
C2_1 C1_1 C13_1 N3_1 -0.2(5) . . . . ?
C13_1 C1_1 C2_1 C3_1 177.5(3) . . . . ?
C13_1 N3_1 C14_1 C15_1 -85.4(5) . . . . ?
O3_1 C13_1 N3_1 C14_1 2.1(6) . . . . ?
C8_1 N1_1 C7_1 C3_1 -175.8(4) . . . . ?
C8_1 N1_1 C7_1 O1_1 2.1(7) . . . . ?
O2_2 C13_2 N2_2 C14_2 3.2(6) . . . . ?
O2_2 C13_2 C5_2 C4_2 -177.4(3) . . . . ?
O2_2 C13_2 C5_2 C6_2 -0.5(4) . . . . ?
C13_2 N2_2 C14_2 C15_2 92.7(5) . . . . ?
C13_2 C5_2 C4_2 C3_2 176.9(3) . . . . ?
C13_2 C5_2 C6_2 C1_2 -176.7(3) . . . . ?
N2_2 C13_2 C5_2 C4_2 2.7(5) . . . . ?
N2_2 C13_2 C5_2 C6_2 179.6(3) . . . . ?
C5_2 C13_2 N2_2 C14_2 -176.9(3) . . . . ?
C5_2 C4_2 C3_2 C7_2 -179.6(3) . . . . ?
C5_2 C4_2 C3_2 C2_2 -0.8(4) . . . . ?
C5_2 C6_2 C1_2 C2_2 0.1(4) . . . . ?
C5_2 C6_2 C1_2 C10_2 177.8(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(4) . . . . ?
C4_2 C3_2 C7_2 N1_2 -169.9(3) . . . . ?
C4_2 C3_2 C7_2 O1_2 11.5(5) . . . . ?
C4_2 C3_2 C2_2 C1_2 1.3(4) . . . . ?
C6_2 C5_2 C4_2 C3_2 0.0(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.9(4) . . . . ?
C6_2 C1_2 C10_2 N3_2 10.0(5) . . . . ?
C6_2 C1_2 C10_2 O3_2 -170.6(3) . . . . ?
C3_2 C7_2 N1_2 C8_2 -178.6(3) . . . . ?
C1_2 C10_2 N3_2 C11_2 177.1(3) . . . . ?
C7_2 C3_2 C2_2 C1_2 180.0(3) . . . . ?
C7_2 N1_2 C8_2 C9_2 -85.0(5) . . . . ?
C2_2 C3_2 C7_2 N1_2 11.4(5) . . . . ?
C2_2 C3_2 C7_2 O1_2 -167.3(3) . . . . ?
C2_2 C1_2 C10_2 N3_2 -172.3(3) . . . . ?
C2_2 C1_2 C10_2 O3_2 7.1(5) . . . . ?
C10_2 C1_2 C2_2 C3_2 -178.7(3) . . . . ?
C10_2 N3_2 C11_2 C12_2 79.5(5) . . . . ?
O1_2 C7_2 N1_2 C8_2 0.0(5) . . . . ?
O3_2 C10_2 N3_2 C11_2 -2.3(6) . . . . ?
O5_3 C24_3 C19_3 C20_3 6.2(4) . . . . ?
O5_3 C24_3 C19_3 C18_3 -174.2(2) . . . . ?
C24_3 C19_3 C20_3 C21_3 179.5(3) . . . . ?
C24_3 C19_3 C18_3 C17_3 179.6(3) . . . . ?
C24_3 C19_3 C18_3 C22_3 2.3(4) . . . . ?
O6_3 C24_3 C19_3 C20_3 -175.0(3) . . . . ?
O6_3 C24_3 C19_3 C18_3 4.6(4) . . . . ?
C19_3 C20_3 C21_3 C16_3 0.1(4) . . . . ?
C19_3 C18_3 C17_3 C16_3 1.8(4) . . . . ?
C19_3 C18_3 C22_3 C23_3 -141.6(3) . . . . ?
C20_3 C19_3 C18_3 C17_3 -0.8(4) . . . . ?
C20_3 C19_3 C18_3 C22_3 -178.2(3) . . . . ?
C20_3 C21_3 C16_3 C17_3 0.8(4) . . . . ?
C20_3 C21_3 C16_3 C1_3 179.9(3) . . . . ?
C18_3 C19_3 C20_3 C21_3 -0.1(4) . . . . ?
C18_3 C17_3 C16_3 C21_3 -1.8(4) . . . . ?
C18_3 C17_3 C16_3 C1_3 179.1(3) . . . . ?
C21_3 C16_3 C1_3 C6_3 -25.5(4) . . . . ?
C21_3 C16_3 C1_3 C2_3 155.1(3) . . . . ?
C17_3 C18_3 C22_3 C23_3 41.0(4) . . . . ?
C17_3 C16_3 C1_3 C6_3 153.6(3) . . . . ?
C17_3 C16_3 C1_3 C2_3 -25.8(4) . . . . ?
C22_3 C18_3 C17_3 C16_3 179.3(3) . . . . ?
C16_3 C1_3 C6_3 C5_3 178.9(3) . . . . ?
C16_3 C1_3 C2_3 C3_3 179.3(3) . . . . ?
C1_3 C6_3 C5_3 C25_3 -178.6(3) . . . . ?
C1_3 C6_3 C5_3 C4_3 2.1(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(4) . . . . ?
C1_3 C2_3 C3_3 C7_3 178.4(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(4) . . . . ?
C6_3 C5_3 C25_3 C26_3 -148.4(3) . . . . ?
C6_3 C5_3 C25_3 C30_3 30.7(4) . . . . ?
C6_3 C5_3 C4_3 C3_3 -0.6(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.7(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.1(4) . . . . ?
C2_3 C3_3 C7_3 C12_3 -178.7(3) . . . . ?
C2_3 C3_3 C7_3 C8_3 -0.4(4) . . . . ?
C5_3 C25_3 C26_3 C27_3 178.3(3) . . . . ?
C5_3 C25_3 C30_3 C29_3 -178.3(3) . . . . ?
C3_3 C7_3 C12_3 C11_3 175.5(3) . . . . ?
C3_3 C7_3 C8_3 C9_3 -175.5(3) . . . . ?
C25_3 C5_3 C4_3 C3_3 180.0(3) . . . . ?
C25_3 C26_3 C27_3 C28_3 0.2(4) . . . . ?
C25_3 C30_3 C29_3 C28_3 -0.2(4) . . . . ?
C25_3 C30_3 C29_3 C32_3 -178.5(3) . . . . ?
C4_3 C5_3 C25_3 C26_3 31.0(4) . . . . ?
C4_3 C5_3 C25_3 C30_3 -150.0(3) . . . . ?
C4_3 C3_3 C7_3 C12_3 -2.0(4) . . . . ?
C4_3 C3_3 C7_3 C8_3 176.4(3) . . . . ?
C7_3 C3_3 C4_3 C5_3 -178.0(3) . . . . ?
C7_3 C12_3 C11_3 C10_3 0.0(6) . . . . ?
C7_3 C12_3 C11_3 C14_3 173.8(4) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.1(6) . . . . ?
C26_3 C25_3 C30_3 C29_3 0.8(4) . . . . ?
C26_3 C27_3 C28_3 C29_3 0.4(4) . . . . ?
C26_3 C27_3 C28_3 C31_3 178.9(3) . . . . ?
C30_3 C25_3 C26_3 C27_3 -0.8(4) . . . . ?
C30_3 C29_3 C28_3 C27_3 -0.4(4) . . . . ?
C30_3 C29_3 C28_3 C31_3 -178.8(3) . . . . ?
C30_3 C29_3 C32_3 C33_3 -25.7(6) . . . . ?
C12_3 C7_3 C8_3 C9_3 3.0(5) . . . . ?
C12_3 C11_3 C10_3 C9_3 3.0(5) . . . . ?
C12_3 C11_3 C10_3 C13_3 -176.4(3) . . . . ?
C12_3 C11_3 C14_3 C15A -23.4(17) . . . . ?
C12_3 C11_3 C14_3 C15B_3 35.3(13) . . . . ?
C8_3 C7_3 C12_3 C11_3 -2.9(5) . . . . ?
C8_3 C9_3 C10_3 C11_3 -3.0(6) . . . . ?
C8_3 C9_3 C10_3 C13_3 176.4(3) . . . . ?
C27_3 C28_3 C31_3 O3_3 0.4(4) . . . . ?
C27_3 C28_3 C31_3 O4_3 179.9(3) . . . . ?
C29_3 C28_3 C31_3 O3_3 178.8(3) . . . . ?
C29_3 C28_3 C31_3 O4_3 -1.7(5) . . . . ?
C11_3 C10_3 C13_3 O2_3 6.6(5) . . . . ?
C11_3 C10_3 C13_3 O1_3 -173.2(3) . . . . ?
C9_3 C10_3 C13_3 O2_3 -172.8(3) . . . . ?
C9_3 C10_3 C13_3 O1_3 7.4(5) . . . . ?
C28_3 C29_3 C32_3 C33_3 156.2(4) . . . . ?
C32_3 C29_3 C28_3 C27_3 177.7(3) . . . . ?
C32_3 C29_3 C28_3 C31_3 -0.7(5) . . . . ?
C10_3 C11_3 C14_3 C15A 150.1(16) . . . . ?
C10_3 C11_3 C14_3 C15B_3 -151.2(11) . . . . ?
C14_3 C11_3 C10_3 C9_3 -170.3(4) . . . . ?
C14_3 C11_3 C10_3 C13_3 10.3(6) . . . . ?
O3_4 C13_4 N3_4 C14_4 4.5(4) . . . . ?
O3_4 C13_4 C6_4 C1_4 -171.1(3) . . . . ?
O3_4 C13_4 C6_4 C5_4 8.0(4) . . . . ?
C13_4 N3_4 C14_4 C15_4 82.2(3) . . . . ?
C13_4 C6_4 C1_4 C2_4 177.5(3) . . . . ?
C13_4 C6_4 C5_4 C4_4 -178.3(3) . . . . ?
N3_4 C13_4 C6_4 C1_4 9.2(4) . . . . ?
N3_4 C13_4 C6_4 C5_4 -171.7(3) . . . . ?
C6_4 C13_4 N3_4 C14_4 -175.8(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5(4) . . . . ?
C6_4 C1_4 C2_4 C7_4 178.9(3) . . . . ?
C6_4 C5_4 C4_4 C3_4 1.0(4) . . . . ?
C6_4 C5_4 C4_4 C10_4 -177.9(3) . . . . ?
C1_4 C6_4 C5_4 C4_4 0.8(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.3(4) . . . . ?
C1_4 C2_4 C7_4 N1_4 166.0(3) . . . . ?
C1_4 C2_4 C7_4 O1_4 -14.5(4) . . . . ?
C5_4 C6_4 C1_4 C2_4 -1.5(4) . . . . ?
C5_4 C4_4 C3_4 C2_4 -2.0(4) . . . . ?
C5_4 C4_4 C10_4 O2_4 -166.1(3) . . . . ?
C5_4 C4_4 C10_4 N2_4 15.5(5) . . . . ?
C4_4 C10_4 N2_4 C11A 169.4(12) . . . . ?
C4_4 C10_4 N2_4 C11B_4 -174.9(13) . . . . ?
C3_4 C2_4 C7_4 N1_4 -15.7(4) . . . . ?
C3_4 C2_4 C7_4 O1_4 163.8(3) . . . . ?
C3_4 C4_4 C10_4 O2_4 15.0(5) . . . . ?
C3_4 C4_4 C10_4 N2_4 -163.4(3) . . . . ?
C7_4 N1_4 C8_4 C9_4 90.0(4) . . . . ?
C7_4 C2_4 C3_4 C4_4 -177.0(3) . . . . ?
C10_4 C4_4 C3_4 C2_4 176.9(3) . . . . ?
C10_4 N2_4 C11B_4 C12B_4 -97(2) . . . . ?
O2_4 C10_4 N2_4 C11A -9.0(13) . . . . ?
O2_4 C10_4 N2_4 C11B_4 6.7(14) . . . . ?
C8_4 N1_4 C7_4 C2_4 175.7(3) . . . . ?
C8_4 N1_4 C7_4 O1_4 -3.8(5) . . . . ?
O2_5 C13_5 C10_5 C11_5 -15.3(4) . . . . ?
O2_5 C13_5 C10_5 C9_5 167.4(3) . . . . ?
C13_5 C10_5 C11_5 C12_5 -176.1(3) . . . . ?
C13_5 C10_5 C9_5 C8_5 176.8(3) . . . . ?
C13_5 C10_5 C9_5 C14_5 -6.7(5) . . . . ?
O1_5 C13_5 C10_5 C11_5 163.8(3) . . . . ?
O1_5 C13_5 C10_5 C9_5 -13.5(5) . . . . ?
C10_5 C11_5 C12_5 C7_5 -1.4(4) . . . . ?
C10_5 C9_5 C8_5 C7_5 -0.3(4) . . . . ?
C10_5 C9_5 C14_5 C15_5 151.2(4) . . . . ?
C11_5 C10_5 C9_5 C8_5 -0.5(4) . . . . ?
C11_5 C10_5 C9_5 C14_5 176.0(3) . . . . ?
C11_5 C12_5 C7_5 C8_5 0.5(4) . . . . ?
C11_5 C12_5 C7_5 C3_5 -177.5(3) . . . . ?
C9_5 C10_5 C11_5 C12_5 1.3(4) . . . . ?
C9_5 C8_5 C7_5 C12_5 0.3(4) . . . . ?
C9_5 C8_5 C7_5 C3_5 178.3(3) . . . . ?
C12_5 C7_5 C3_5 C4_5 34.1(4) . . . . ?
C12_5 C7_5 C3_5 C2_5 -148.3(3) . . . . ?
C8_5 C9_5 C14_5 C15_5 -32.4(5) . . . . ?
C8_5 C7_5 C3_5 C4_5 -143.9(3) . . . . ?
C8_5 C7_5 C3_5 C2_5 33.7(4) . . . . ?
C14_5 C9_5 C8_5 C7_5 -176.9(3) . . . . ?
C7_5 C3_5 C4_5 C5_5 178.2(3) . . . . ?
C7_5 C3_5 C2_5 C1_5 -176.5(3) . . . . ?
C3_5 C4_5 C5_5 C25_5 179.1(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.1(4) . . . . ?
C3_5 C2_5 C1_5 C6_5 -2.1(4) . . . . ?
C3_5 C2_5 C1_5 C16_5 177.5(3) . . . . ?
C4_5 C3_5 C2_5 C1_5 1.1(4) . . . . ?
C4_5 C5_5 C25_5 C30_5 149.8(3) . . . . ?
C4_5 C5_5 C25_5 C26_5 -32.3(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.1(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.5(4) . . . . ?
C2_5 C1_5 C16_5 C21_5 -147.0(3) . . . . ?
C2_5 C1_5 C16_5 C17_5 30.6(4) . . . . ?
C5_5 C25_5 C30_5 C29_5 176.0(3) . . . . ?
C5_5 C25_5 C26_5 C27_5 -177.5(3) . . . . ?
C1_5 C16_5 C21_5 C20_5 176.1(3) . . . . ?
C1_5 C16_5 C17_5 C18_5 -174.2(3) . . . . ?
C25_5 C5_5 C6_5 C1_5 179.9(3) . . . . ?
C25_5 C30_5 C29_5 C28_5 1.7(5) . . . . ?
C25_5 C26_5 C27_5 C28_5 1.4(4) . . . . ?
C25_5 C26_5 C27_5 C32_5 177.9(3) . . . . ?
C6_5 C5_5 C25_5 C30_5 -30.0(4) . . . . ?
C6_5 C5_5 C25_5 C26_5 147.9(3) . . . . ?
C6_5 C1_5 C16_5 C21_5 32.6(4) . . . . ?
C6_5 C1_5 C16_5 C17_5 -149.8(3) . . . . ?
C16_5 C1_5 C6_5 C5_5 -178.1(3) . . . . ?
C16_5 C21_5 C20_5 C19_5 -0.9(4) . . . . ?
C16_5 C21_5 C20_5 C23_5 -178.1(3) . . . . ?
C16_5 C17_5 C18_5 C19_5 -2.8(5) . . . . ?
C30_5 C25_5 C26_5 C27_5 0.4(4) . . . . ?
C30_5 C29_5 C28_5 C27_5 0.1(5) . . . . ?
C30_5 C29_5 C28_5 C31_5 -178.0(3) . . . . ?
C26_5 C25_5 C30_5 C29_5 -2.0(4) . . . . ?
C26_5 C27_5 C28_5 C29_5 -1.7(4) . . . . ?
C26_5 C27_5 C28_5 C31_5 176.5(3) . . . . ?
C26_5 C27_5 C32_5 C33_5 30.9(6) . . . . ?
C21_5 C16_5 C17_5 C18_5 3.5(4) . . . . ?
C21_5 C20_5 C19_5 C18_5 1.7(4) . . . . ?
C21_5 C20_5 C19_5 C22_5 -177.9(3) . . . . ?
C21_5 C20_5 C23_5 C24_5 -34.7(5) . . . . ?
C17_5 C16_5 C21_5 C20_5 -1.6(4) . . . . ?
C17_5 C18_5 C19_5 C20_5 0.1(5) . . . . ?
C17_5 C18_5 C19_5 C22_5 179.7(3) . . . . ?
C29_5 C28_5 C31_5 O4_5 15.4(4) . . . . ?
C29_5 C28_5 C31_5 O3_5 -164.5(3) . . . . ?
C27_5 C28_5 C31_5 O4_5 -162.8(3) . . . . ?
C27_5 C28_5 C31_5 O3_5 17.4(5) . . . . ?
C20_5 C19_5 C22_5 O5_5 -10.9(5) . . . . ?
C20_5 C19_5 C22_5 O6_5 169.5(3) . . . . ?
C18_5 C19_5 C22_5 O5_5 169.5(3) . . . . ?
C18_5 C19_5 C22_5 O6_5 -10.1(4) . . . . ?
C28_5 C27_5 C32_5 C33_5 -152.9(4) . . . . ?
C32_5 C27_5 C28_5 C29_5 -177.9(3) . . . . ?
C32_5 C27_5 C28_5 C31_5 0.3(5) . . . . ?
C19_5 C20_5 C23_5 C24_5 148.4(4) . . . . ?
C23_5 C20_5 C19_5 C18_5 178.6(3) . . . . ?
C23_5 C20_5 C19_5 C22_5 -1.0(5) . . . . ?
O1_6 C13_6 C10_6 C11_6 149.7(3) . . . . ?
O1_6 C13_6 C10_6 C9_6 -33.0(4) . . . . ?
C13_6 C10_6 C11_6 C12_6 179.3(3) . . . . ?
C13_6 C10_6 C11_6 C14_6 -5.1(5) . . . . ?
C13_6 C10_6 C9_6 C8_6 -177.2(3) . . . . ?
O2_6 C13_6 C10_6 C11_6 -32.7(5) . . . . ?
O2_6 C13_6 C10_6 C9_6 144.6(3) . . . . ?
C10_6 C11_6 C12_6 C7_6 -2.6(4) . . . . ?
C10_6 C11_6 C14_6 C15_6 154.2(4) . . . . ?
C10_6 C9_6 C8_6 C7_6 -2.2(4) . . . . ?
C11_6 C10_6 C9_6 C8_6 0.2(4) . . . . ?
C11_6 C12_6 C7_6 C8_6 0.6(4) . . . . ?
C11_6 C12_6 C7_6 C3_6 -179.8(3) . . . . ?
C9_6 C10_6 C11_6 C12_6 2.1(4) . . . . ?
C9_6 C10_6 C11_6 C14_6 177.7(3) . . . . ?
C9_6 C8_6 C7_6 C12_6 1.9(4) . . . . ?
C9_6 C8_6 C7_6 C3_6 -177.8(3) . . . . ?
C12_6 C11_6 C14_6 C15_6 -30.4(6) . . . . ?
C12_6 C7_6 C3_6 C2_6 -157.6(3) . . . . ?
C12_6 C7_6 C3_6 C4_6 24.7(4) . . . . ?
C14_6 C11_6 C12_6 C7_6 -178.2(3) . . . . ?
C8_6 C7_6 C3_6 C2_6 22.0(4) . . . . ?
C8_6 C7_6 C3_6 C4_6 -155.7(3) . . . . ?
C7_6 C3_6 C2_6 C1_6 -177.4(3) . . . . ?
C7_6 C3_6 C4_6 C5_6 178.3(3) . . . . ?
C3_6 C2_6 C1_6 C16_6 -178.8(3) . . . . ?
C3_6 C2_6 C1_6 C6_6 -0.9(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.9(4) . . . . ?
C3_6 C4_6 C5_6 C25_6 179.4(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.4(4) . . . . ?
C2_6 C1_6 C16_6 C21_6 -150.6(3) . . . . ?
C2_6 C1_6 C16_6 C17_6 32.8(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.4(4) . . . . ?
C4_6 C3_6 C2_6 C1_6 0.4(4) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.4(4) . . . . ?
C4_6 C5_6 C25_6 C30_6 155.3(3) . . . . ?
C4_6 C5_6 C25_6 C26_6 -24.0(4) . . . . ?
C1_6 C16_6 C21_6 C20_6 -175.5(3) . . . . ?
C1_6 C16_6 C17_6 C18_6 175.7(3) . . . . ?
C5_6 C25_6 C30_6 C29_6 179.4(3) . . . . ?
C5_6 C25_6 C26_6 C27_6 177.7(3) . . . . ?
C16_6 C1_6 C6_6 C5_6 178.4(3) . . . . ?
C16_6 C21_6 C20_6 C19_6 -0.1(5) . . . . ?
C16_6 C17_6 C18_6 C19_6 -0.2(4) . . . . ?
C16_6 C17_6 C18_6 C22_6 -175.7(3) . . . . ?
C6_6 C1_6 C16_6 C21_6 31.5(4) . . . . ?
C6_6 C1_6 C16_6 C17_6 -145.1(3) . . . . ?
C6_6 C5_6 C25_6 C30_6 -24.4(4) . . . . ?
C6_6 C5_6 C25_6 C26_6 156.3(3) . . . . ?
C25_6 C5_6 C6_6 C1_6 -179.8(3) . . . . ?
C25_6 C30_6 C29_6 C28_6 3.2(4) . . . . ?
C25_6 C30_6 C29_6 C31_6 -179.3(3) . . . . ?
C25_6 C26_6 C27_6 C28_6 2.5(5) . . . . ?
C21_6 C16_6 C17_6 C18_6 -1.0(4) . . . . ?
C21_6 C20_6 C19_6 C18_6 -1.2(5) . . . . ?
C21_6 C20_6 C19_6 C24_6 179.9(3) . . . . ?
C17_6 C16_6 C21_6 C20_6 1.2(4) . . . . ?
C17_6 C18_6 C19_6 C20_6 1.3(4) . . . . ?
C17_6 C18_6 C19_6 C24_6 -179.8(3) . . . . ?
C17_6 C18_6 C22_6 C23_6 -29.4(5) . . . . ?
C30_6 C25_6 C26_6 C27_6 -1.6(5) . . . . ?
C30_6 C29_6 C28_6 C27_6 -2.3(5) . . . . ?
C30_6 C29_6 C28_6 C33_6 176.4(3) . . . . ?
C30_6 C29_6 C31_6 C32_6 31.7(5) . . . . ?
C26_6 C25_6 C30_6 C29_6 -1.3(5) . . . . ?
C26_6 C27_6 C28_6 C29_6 -0.4(5) . . . . ?
C26_6 C27_6 C28_6 C33_6 -179.2(3) . . . . ?
C20_6 C19_6 C24_6 O6_6 173.7(3) . . . . ?
C20_6 C19_6 C24_6 O5_6 -5.1(4) . . . . ?
C18_6 C19_6 C24_6 O6_6 -5.2(5) . . . . ?
C18_6 C19_6 C24_6 O5_6 176.0(3) . . . . ?
C29_6 C28_6 C33_6 O4_6 21.3(5) . . . . ?
C29_6 C28_6 C33_6 O3_6 -158.4(3) . . . . ?
C27_6 C28_6 C33_6 O4_6 -160.0(3) . . . . ?
C27_6 C28_6 C33_6 O3_6 20.4(4) . . . . ?
C19_6 C18_6 C22_6 C23_6 155.4(3) . . . . ?
C22_6 C18_6 C19_6 C20_6 176.6(3) . . . . ?
C22_6 C18_6 C19_6 C24_6 -4.6(4) . . . . ?
C28_6 C29_6 C31_6 C32_6 -151.0(4) . . . . ?
C31_6 C29_6 C28_6 C27_6 -179.7(3) . . . . ?
C31_6 C29_6 C28_6 C33_6 -0.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1566 electrons were 
found in a volume of 13014Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C4H8O2] per Asymmetric Unit 
which account for 1536 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.471 6507.4 783.3 '16 C4H8O2'
2 0.500 0.000 -0.845 6507.4 783.3 '16 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.771
