# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_guocui_4-9-2_collect
_database_code_depnum_ccdc_archive 'CCDC 1885045'
loop_
_audit_author_name
_audit_author_address
'Gilluone A '
;South China Sea Institute of Oceanology 
China
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H30 O8'
_chemical_formula_sum            'C23 H30 O8'
_chemical_formula_weight         434.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H124 O28 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.00290(10)
_cell_length_b                   15.3468(3)
_cell_length_c                   17.8042(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2186.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    299.44(10)
_cell_measurement_theta_max      73.6560
_cell_measurement_theta_min      4.9720
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11698
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         4.968
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.44(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   0.50    1.00    --    0.00 -82.00 -60.00   62
  2  ω    -26.00  18.00   0.50    1.00    --    0.00 -82.00-120.00   88
  3  ω    -33.00  23.00   0.50    1.00    --    0.00 -82.00  60.00  112
  4  ω     74.00 122.00   0.50    6.32    --   95.20  15.00 120.00   96
  5  ω    158.00 184.00   0.50    6.32    --   95.20  30.00 120.00   52
  6  ω    115.00 181.00   0.50    6.32    --   95.20  82.00  90.00  132
  7  ω      6.00 109.00   0.50    6.32    --   95.20 -45.00-180.00  206
  8  ω     91.00 116.00   0.50    6.32    --   95.20 -77.00 120.00   50
  9  ω      6.00  43.00   0.50    6.32    --   95.20 -77.00 120.00   74
 10  ω     94.00 120.00   0.50    6.32    --   95.20  30.00 120.00   52
 11  ω    135.00 172.00   0.50    6.32    --   95.20  15.00 120.00   74
 12  ω     92.00 184.00   0.50    6.32    --   95.20  15.00  30.00  184
 13  ω      7.00 104.00   0.50    6.32    --   95.20 -30.00-180.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0186018000
_diffrn_orient_matrix_UB_12      -0.0487441000
_diffrn_orient_matrix_UB_13      0.0751672000
_diffrn_orient_matrix_UB_21      0.1678811000
_diffrn_orient_matrix_UB_22      -0.0380590000
_diffrn_orient_matrix_UB_23      -0.0267396000
_diffrn_orient_matrix_UB_31      0.0922916000
_diffrn_orient_matrix_UB_32      0.0790825000
_diffrn_orient_matrix_UB_33      0.0335031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                4025
_reflns_number_total             4299
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.081
_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)+(0.0509P)²+0.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9A(H9A), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.57080(19) 0.31866(9) 0.26966(8) 0.0373(3) Uani 1 1 d . . . . .
O11 O 0.30870(18) 0.35525(10) 0.31779(8) 0.0373(3) Uani 1 1 d . . . . .
O12 O 0.5639(2) 0.31513(10) 0.40086(8) 0.0389(3) Uani 1 1 d . . . . .
O6 O 0.4620(2) 0.56094(10) 0.18536(8) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.7466(2) 0.44373(12) 0.47072(9) 0.0456(4) Uani 1 1 d . . . . .
H4 H 0.8327 0.4614 0.4510 0.068 Uiso 1 1 calc GR . . . .
O2 O 0.17671(19) 0.41170(12) 0.42095(9) 0.0441(4) Uani 1 1 d . . . . .
H2 H 0.0990 0.4291 0.3949 0.066 Uiso 1 1 calc GR . . . .
O3 O 0.3339(2) 0.65037(11) 0.39723(10) 0.0534(4) Uani 1 1 d . . . . .
O5 O 0.9366(2) 0.49335(13) 0.33266(12) 0.0582(5) Uani 1 1 d . . . . .
C9A C 0.3576(3) 0.50111(14) 0.33906(11) 0.0331(4) Uani 1 1 d . . . . .
H9A H 0.2618 0.5195 0.3087 0.040 Uiso 1 1 calc R . . . .
C5 C 0.7950(3) 0.49243(15) 0.30618(13) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.6576(3) 0.34180(14) 0.33636(12) 0.0357(4) Uani 1 1 d . . . . .
C3 C 0.5738(3) 0.52816(13) 0.23287(11) 0.0337(4) Uani 1 1 d . . . . .
C2 C 0.4326(3) 0.37599(14) 0.26257(11) 0.0337(4) Uani 1 1 d . . . . .
C7A C 0.6088(3) 0.46179(15) 0.42314(11) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.4119(3) 0.57168(14) 0.39193(12) 0.0371(4) Uani 1 1 d . . . . .
C5A C 0.6508(2) 0.44285(14) 0.33931(11) 0.0329(4) Uani 1 1 d . . . . .
C7 C 0.4768(3) 0.38870(14) 0.43163(11) 0.0358(5) Uani 1 1 d . . . . .
C2A C 0.5009(2) 0.46697(13) 0.28963(11) 0.0308(4) Uani 1 1 d . . . . .
C10 C 0.3225(3) 0.41426(14) 0.37990(11) 0.0354(5) Uani 1 1 d . . . . .
C8 C 0.5398(3) 0.55249(15) 0.43635(12) 0.0399(5) Uani 1 1 d . . . . .
C4 C 0.7416(3) 0.54025(15) 0.24019(12) 0.0391(5) Uani 1 1 d . . . . .
C13 C 0.3553(3) 0.36632(15) 0.18443(12) 0.0398(5) Uani 1 1 d . . . . .
H13 H 0.2783 0.4152 0.1770 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4852(3) 0.36946(18) 0.12115(12) 0.0457(5) Uani 1 1 d . . . . .
H14A H 0.5702 0.4121 0.1336 0.055 Uiso 1 1 calc R . . . .
H14B H 0.5391 0.3131 0.1171 0.055 Uiso 1 1 calc R . . . .
C20 C 0.4285(4) 0.36591(18) 0.51144(12) 0.0487(6) Uani 1 1 d . . . . .
H20A H 0.3449 0.3210 0.5108 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.3847 0.4167 0.5360 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.5251 0.3455 0.5381 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.8237(3) 0.29611(16) 0.33625(14) 0.0472(5) Uani 1 1 d . . . . .
H17A H 0.8063 0.2343 0.3340 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.8836 0.3105 0.3813 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.8873 0.3144 0.2933 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.5169(4) 0.6170(2) 0.12467(16) 0.0587(7) Uani 1 1 d . . . . .
H19A H 0.4218 0.6355 0.0959 0.088 Uiso 1 1 calc GR . . . .
H19B H 0.5927 0.5856 0.0929 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.5724 0.6672 0.1451 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.2073(4) 0.67311(19) 0.34709(19) 0.0633(8) Uani 1 1 d . . . . .
H22A H 0.2465 0.6657 0.2965 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.1764 0.7329 0.3549 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.1119 0.6364 0.3553 0.095 Uiso 1 1 calc GR . . . .
C18 C 0.8670(4) 0.5912(2) 0.19582(17) 0.0626(7) Uani 1 1 d . . . . .
H18A H 0.9750 0.5858 0.2188 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.8348 0.6514 0.1947 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.8717 0.5690 0.1455 0.094 Uiso 1 1 calc GR . . . .
C21 C 0.6087(4) 0.6113(2) 0.49596(16) 0.0613(7) Uani 1 1 d . . . . .
H21A H 0.6023 0.5826 0.5438 0.092 Uiso 1 1 calc GR . . . .
H21B H 0.5449 0.6642 0.4975 0.092 Uiso 1 1 calc GR . . . .
H21C H 0.7233 0.6246 0.4848 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.2536(4) 0.2822(2) 0.17904(16) 0.0625(8) Uani 1 1 d . . . . .
H16A H 0.3254 0.2331 0.1878 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.2052 0.2776 0.1299 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.1663 0.2830 0.2160 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.4076(4) 0.3930(3) 0.04598(15) 0.0728(9) Uani 1 1 d . . . . .
H15A H 0.4931 0.3948 0.0082 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.3550 0.4490 0.0496 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.3257 0.3500 0.0327 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.421(2) . ?
O1 C2 1.419(3) . ?
O11 C2 1.432(2) . ?
O11 C10 1.434(3) . ?
O12 C6 1.431(3) . ?
O12 C7 1.435(3) . ?
O6 C3 1.330(3) . ?
O6 C19 1.450(3) . ?
O4 H4 0.8200 . ?
O4 C7A 1.418(2) . ?
O2 H2 0.8200 . ?
O2 C10 1.377(3) . ?
O3 C9 1.363(3) . ?
O3 C22 1.395(3) . ?
O5 C5 1.227(3) . ?
C9A H9A 0.9800 . ?
C9A C9 1.499(3) . ?
C9A C2A 1.538(3) . ?
C9A C10 1.544(3) . ?
C5 C5A 1.503(3) . ?
C5 C4 1.450(3) . ?
C6 C5A 1.553(3) . ?
C6 C17 1.503(3) . ?
C3 C2A 1.498(3) . ?
C3 C4 1.362(3) . ?
C2 C2A 1.575(3) . ?
C2 C13 1.530(3) . ?
C7A C5A 1.557(3) . ?
C7A C7 1.548(3) . ?
C7A C8 1.516(3) . ?
C9 C8 1.326(3) . ?
C5A C2A 1.535(3) . ?
C7 C10 1.590(3) . ?
C7 C20 1.514(3) . ?
C8 C21 1.498(3) . ?
C4 C18 1.498(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.534(3) . ?
C13 C16 1.530(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C2 O1 C6 107.50(15) . . ?
C2 O11 C10 109.64(15) . . ?
C6 O12 C7 109.62(15) . . ?
C3 O6 C19 119.67(19) . . ?
C7A O4 H4 109.5 . . ?
C10 O2 H2 109.5 . . ?
C9 O3 C22 120.7(2) . . ?
C9 C9A H9A 111.4 . . ?
C9 C9A C2A 112.92(17) . . ?
C9 C9A C10 112.38(16) . . ?
C2A C9A H9A 111.4 . . ?
C2A C9A C10 96.40(16) . . ?
C10 C9A H9A 111.4 . . ?
O5 C5 C5A 124.3(2) . . ?
O5 C5 C4 125.3(2) . . ?
C4 C5 C5A 110.35(17) . . ?
O1 C6 O12 110.03(16) . . ?
O1 C6 C5A 105.10(16) . . ?
O1 C6 C17 108.35(18) . . ?
O12 C6 C5A 103.88(16) . . ?
O12 C6 C17 109.35(17) . . ?
C17 C6 C5A 119.83(19) . . ?
O6 C3 C2A 113.87(18) . . ?
O6 C3 C4 132.3(2) . . ?
C4 C3 C2A 113.86(19) . . ?
O1 C2 O11 109.93(16) . . ?
O1 C2 C2A 104.56(15) . . ?
O1 C2 C13 109.63(17) . . ?
O11 C2 C2A 103.15(15) . . ?
O11 C2 C13 108.85(16) . . ?
C13 C2 C2A 120.31(17) . . ?
O4 C7A C5A 111.63(17) . . ?
O4 C7A C7 109.30(17) . . ?
O4 C7A C8 111.74(18) . . ?
C7 C7A C5A 96.05(16) . . ?
C8 C7A C5A 113.50(17) . . ?
C8 C7A C7 113.65(18) . . ?
O3 C9 C9A 123.45(19) . . ?
C8 C9 O3 120.6(2) . . ?
C8 C9 C9A 115.9(2) . . ?
C5 C5A C6 117.72(18) . . ?
C5 C5A C7A 116.56(18) . . ?
C5 C5A C2A 104.57(16) . . ?
C6 C5A C7A 103.09(16) . . ?
C2A C5A C6 104.42(16) . . ?
C2A C5A C7A 109.80(16) . . ?
O12 C7 C7A 101.62(16) . . ?
O12 C7 C10 110.49(16) . . ?
O12 C7 C20 107.50(18) . . ?
C7A C7 C10 107.15(17) . . ?
C20 C7 C7A 115.70(18) . . ?
C20 C7 C10 113.71(19) . . ?
C9A C2A C2 102.59(16) . . ?
C3 C2A C9A 117.58(17) . . ?
C3 C2A C2 118.98(16) . . ?
C3 C2A C5A 103.65(16) . . ?
C5A C2A C9A 109.57(16) . . ?
C5A C2A C2 103.52(16) . . ?
O11 C10 C9A 101.30(15) . . ?
O11 C10 C7 110.53(17) . . ?
O2 C10 O11 109.05(16) . . ?
O2 C10 C9A 115.40(18) . . ?
O2 C10 C7 110.10(16) . . ?
C9A C10 C7 110.12(16) . . ?
C9 C8 C7A 113.13(19) . . ?
C9 C8 C21 125.0(2) . . ?
C21 C8 C7A 121.9(2) . . ?
C5 C4 C18 119.6(2) . . ?
C3 C4 C5 107.42(19) . . ?
C3 C4 C18 133.0(2) . . ?
C2 C13 H13 107.6 . . ?
C2 C13 C14 113.02(18) . . ?
C14 C13 H13 107.6 . . ?
C16 C13 C2 110.74(19) . . ?
C16 C13 H13 107.6 . . ?
C16 C13 C14 109.9(2) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.2(2) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C6 C5A C5 -93.6(2) . . . . ?
O1 C6 C5A C7A 136.59(16) . . . . ?
O1 C6 C5A C2A 21.8(2) . . . . ?
O1 C2 C2A C9A -136.66(16) . . . . ?
O1 C2 C2A C3 91.6(2) . . . . ?
O1 C2 C2A C5A -22.66(18) . . . . ?
O1 C2 C13 C14 -48.5(2) . . . . ?
O1 C2 C13 C16 75.4(2) . . . . ?
O11 C2 C2A C9A -21.68(18) . . . . ?
O11 C2 C2A C3 -153.44(17) . . . . ?
O11 C2 C2A C5A 92.32(17) . . . . ?
O11 C2 C13 C14 -168.72(18) . . . . ?
O11 C2 C13 C16 -44.9(3) . . . . ?
O12 C6 C5A C5 150.85(17) . . . . ?
O12 C6 C5A C7A 21.00(19) . . . . ?
O12 C6 C5A C2A -93.77(17) . . . . ?
O12 C7 C10 O11 1.8(2) . . . . ?
O12 C7 C10 O2 122.38(18) . . . . ?
O12 C7 C10 C9A -109.27(19) . . . . ?
O6 C3 C2A C9A -55.9(2) . . . . ?
O6 C3 C2A C2 68.8(2) . . . . ?
O6 C3 C2A C5A -177.00(17) . . . . ?
O6 C3 C4 C5 175.5(2) . . . . ?
O6 C3 C4 C18 -3.6(5) . . . . ?
O4 C7A C5A C5 -59.0(3) . . . . ?
O4 C7A C5A C6 71.6(2) . . . . ?
O4 C7A C5A C2A -177.60(17) . . . . ?
O4 C7A C7 O12 -66.43(19) . . . . ?
O4 C7A C7 C10 177.63(16) . . . . ?
O4 C7A C7 C20 49.6(3) . . . . ?
O4 C7A C8 C9 179.22(19) . . . . ?
O4 C7A C8 C21 -2.8(3) . . . . ?
O3 C9 C8 C7A 179.19(19) . . . . ?
O3 C9 C8 C21 1.3(4) . . . . ?
O5 C5 C5A C6 -68.3(3) . . . . ?
O5 C5 C5A C7A 55.0(3) . . . . ?
O5 C5 C5A C2A 176.4(2) . . . . ?
O5 C5 C4 C3 -174.9(2) . . . . ?
O5 C5 C4 C18 4.3(4) . . . . ?
C9A C9 C8 C7A 1.3(3) . . . . ?
C9A C9 C8 C21 -176.7(2) . . . . ?
C5 C5A C2A C9A -126.36(18) . . . . ?
C5 C5A C2A C3 -0.1(2) . . . . ?
C5 C5A C2A C2 124.77(17) . . . . ?
C6 O1 C2 O11 -71.66(19) . . . . ?
C6 O1 C2 C2A 38.48(19) . . . . ?
C6 O1 C2 C13 168.73(17) . . . . ?
C6 O12 C7 C7A -39.61(19) . . . . ?
C6 O12 C7 C10 73.9(2) . . . . ?
C6 O12 C7 C20 -161.54(18) . . . . ?
C6 C5A C2A C9A 109.37(18) . . . . ?
C6 C5A C2A C3 -124.33(17) . . . . ?
C6 C5A C2A C2 0.50(19) . . . . ?
C2 O1 C6 O12 72.93(19) . . . . ?
C2 O1 C6 C5A -38.3(2) . . . . ?
C2 O1 C6 C17 -167.57(17) . . . . ?
C2 O11 C10 O2 162.15(16) . . . . ?
C2 O11 C10 C9A 40.02(19) . . . . ?
C2 O11 C10 C7 -76.68(19) . . . . ?
C2 C13 C14 C15 -159.1(2) . . . . ?
C7A C5A C2A C9A -0.6(2) . . . . ?
C7A C5A C2A C3 125.72(18) . . . . ?
C7A C5A C2A C2 -109.45(18) . . . . ?
C7A C7 C10 O11 111.73(19) . . . . ?
C7A C7 C10 O2 -127.73(18) . . . . ?
C7A C7 C10 C9A 0.6(2) . . . . ?
C9 C9A C2A C3 -66.7(2) . . . . ?
C9 C9A C2A C2 160.66(17) . . . . ?
C9 C9A C2A C5A 51.2(2) . . . . ?
C9 C9A C10 O11 -168.42(17) . . . . ?
C9 C9A C10 O2 74.0(2) . . . . ?
C9 C9A C10 C7 -51.4(2) . . . . ?
C5A C5 C4 C3 3.6(3) . . . . ?
C5A C5 C4 C18 -177.2(2) . . . . ?
C5A C7A C7 O12 49.03(17) . . . . ?
C5A C7A C7 C10 -66.90(19) . . . . ?
C5A C7A C7 C20 165.1(2) . . . . ?
C5A C7A C8 C9 51.9(3) . . . . ?
C5A C7A C8 C21 -130.1(2) . . . . ?
C7 O12 C6 O1 -100.63(18) . . . . ?
C7 O12 C6 C5A 11.4(2) . . . . ?
C7 O12 C6 C17 140.48(19) . . . . ?
C7 C7A C5A C5 -172.53(17) . . . . ?
C7 C7A C5A C6 -41.98(19) . . . . ?
C7 C7A C5A C2A 68.8(2) . . . . ?
C7 C7A C8 C9 -56.5(2) . . . . ?
C7 C7A C8 C21 121.5(2) . . . . ?
C2A C9A C9 O3 127.6(2) . . . . ?
C2A C9A C9 C8 -54.6(3) . . . . ?
C2A C9A C10 O11 -50.39(17) . . . . ?
C2A C9A C10 O2 -168.00(16) . . . . ?
C2A C9A C10 C7 66.62(18) . . . . ?
C2A C3 C4 C5 -3.8(3) . . . . ?
C2A C3 C4 C18 177.2(3) . . . . ?
C2A C2 C13 C14 72.7(3) . . . . ?
C2A C2 C13 C16 -163.4(2) . . . . ?
C10 O11 C2 O1 99.66(18) . . . . ?
C10 O11 C2 C2A -11.40(19) . . . . ?
C10 O11 C2 C13 -140.25(18) . . . . ?
C10 C9A C9 O3 -124.7(2) . . . . ?
C10 C9A C9 C8 53.2(3) . . . . ?
C10 C9A C2A C3 175.64(17) . . . . ?
C10 C9A C2A C2 43.05(17) . . . . ?
C10 C9A C2A C5A -66.43(19) . . . . ?
C8 C7A C5A C5 68.4(2) . . . . ?
C8 C7A C5A C6 -161.06(17) . . . . ?
C8 C7A C5A C2A -50.2(2) . . . . ?
C8 C7A C7 O12 167.99(16) . . . . ?
C8 C7A C7 C10 52.1(2) . . . . ?
C8 C7A C7 C20 -75.9(2) . . . . ?
C4 C5 C5A C6 113.2(2) . . . . ?
C4 C5 C5A C7A -123.5(2) . . . . ?
C4 C5 C5A C2A -2.1(2) . . . . ?
C4 C3 C2A C9A 123.5(2) . . . . ?
C4 C3 C2A C2 -111.8(2) . . . . ?
C4 C3 C2A C5A 2.4(2) . . . . ?
C13 C2 C2A C9A 99.7(2) . . . . ?
C13 C2 C2A C3 -32.0(3) . . . . ?
C13 C2 C2A C5A -146.29(18) . . . . ?
C20 C7 C10 O11 -119.1(2) . . . . ?
C20 C7 C10 O2 1.4(3) . . . . ?
C20 C7 C10 C9A 129.8(2) . . . . ?
C17 C6 C5A C5 28.5(3) . . . . ?
C17 C6 C5A C7A -101.4(2) . . . . ?
C17 C6 C5A C2A 143.9(2) . . . . ?
C19 O6 C3 C2A -176.3(2) . . . . ?
C19 O6 C3 C4 4.4(4) . . . . ?
C22 O3 C9 C9A -6.8(3) . . . . ?
C22 O3 C9 C8 175.4(2) . . . . ?
C16 C13 C14 C15 76.7(3) . . . . ?

_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 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_guocui_4-14-2_collect
_database_code_depnum_ccdc_archive 'CCDC 1900155'
loop_
_audit_author_name
_audit_author_address
'asterriquinone C'
;south China Sea Institute of Oceanology Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H26 N2 O4), H2 O'
_chemical_formula_sum            'C58 H54 N4 O9'
_chemical_formula_weight         951.05
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   14.30370(10)
_cell_length_b                   14.08450(10)
_cell_length_c                   23.7866(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9220(10)
_cell_angle_gamma                90
_cell_volume                     4789.36(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17936
_cell_measurement_temperature    104(7)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      4.3970
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33163
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.153
_diffrn_reflns_theta_min         3.719
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(7)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -17.00   0.50    0.50    --    0.00 -77.00-150.00   54
  2  ω    -16.00  58.00   0.50    0.50    --    0.00  38.00 -30.00  148
  3  ω    -16.00  45.00   0.50    0.50    --    0.00  38.00-150.00  122
  4  ω     27.00  54.00   0.50    0.50    --    0.00  38.00  30.00   54
  5  ω    -10.00  19.00   0.50    0.50    --    0.00 -57.00  60.00   58
  6  ω      0.00  29.00   0.50    0.50    --    0.00 -77.00   0.00   58
  7  ω    -45.00 -12.00   0.50    0.50    --    0.00 -77.00   0.00   66
  8  ω      2.00  27.00   0.50    0.50    --    0.00 -77.00-150.00   50
  9  ω    -16.00  20.00   0.50    0.50    --    0.00  38.00 -90.00   72
 10  ω     48.00  77.00   0.50    0.50    --    0.00  38.00 -90.00   58
 11  ω     71.00  97.00   0.50    2.00    --   95.20  63.00 -20.59   52
 12  ω    154.00 183.00   0.50    2.00    --   95.20  55.00  15.56   58
 13  ω     68.00  94.00   0.50    2.00    --   95.20  71.00-113.05   52
 14  ω    139.00 166.00   0.50    2.00    --   95.20  71.00-113.05   54
 15  ω     73.00 100.00   0.50    2.00    --   95.20  55.00  15.56   54
 16  ω     70.00  96.00   0.50    2.00    --   95.20  66.00 -79.97   52
 17  ω     70.00  97.00   0.50    2.00    --   95.20  69.00 -15.52   54
 18  ω     69.00 122.00   0.50    2.00    --   95.20  69.00-105.53  106
 19  ω     72.00  99.00   0.50    2.00    --   95.20  71.00 -35.90   54
 20  ω     67.00  94.00   0.50    2.00    --   95.20  75.00  -6.61   54
 21  ω    131.00 158.00   0.50    2.00    --   95.20  71.00 -35.90   54
 22  ω      7.00  61.00   0.50    2.00    --   95.20 -61.00-180.00  108
 23  ω      7.00 127.00   0.50    2.00    --   95.20 -82.00 -60.00  240
 24  ω     14.00 118.00   0.50    2.00    --   95.20 -61.00 -60.00  208
 25  ω     73.00  98.00   0.50    2.00    --   95.20  61.00 -60.00   50
 26  ω    158.00 183.00   0.50    2.00    --   95.20  61.00 -60.00   50
 27  ω     73.00 116.00   0.50    2.00    --   95.20  61.00-120.00   86
 28  ω     60.00 104.00   0.50    2.00    --   95.20 -82.00-120.00   88
 29  ω     73.00 100.00   0.50    2.00    --   95.20  57.00 -42.62   54
 30  ω     68.00  94.00   0.50    2.00    --   95.20  71.00 -38.52   52
 31  ω     68.00  94.00   0.50    2.00    --   95.20  71.00  43.15   52
 32  ω     70.00  96.00   0.50    2.00    --   95.20  68.00  20.54   52
 33  ω    160.00 185.00   0.50    2.00    --   95.20  52.00  27.79   50
 34  ω     72.00 184.00   0.50    2.00    --   95.20  15.00 -60.00  224
 35  ω     77.00 143.00   0.50    2.00    --   95.20  45.00 -60.00  132
 36  ω     71.00  98.00   0.50    2.00    --   95.20  68.00 -52.69   54
 37  ω     73.00  98.00   0.50    2.00    --   95.20  61.00 -90.00   50
 38  ω     72.00  99.00   0.50    2.00    --   95.20  61.00 -30.00   54
 39  ω     74.00 101.00   0.50    2.00    --   95.20  61.00   0.00   54
 40  ω     68.00  94.00   0.50    2.00    --   95.20  71.00 -24.57   52
 41  ω     74.00 101.00   0.50    2.00    --   95.20  52.00  27.79   54
 42  ω     80.00 184.00   0.50    2.00    --   95.20  30.00   0.00  208
 43  ω     80.00 105.00   0.50    2.00    --   95.20  45.00 -30.00   50
 44  ω     76.00 165.00   0.50    2.00    --   95.20  45.00  30.00  178
 45  ω    132.00 157.00   0.50    2.00    --   95.20  69.00 -15.52   50
 46  ω    141.00 166.00   0.50    2.00    --   95.20  57.00  -4.11   50
 47  ω     78.00 107.00   0.50    2.00    --   95.20 -61.00-180.00   58
 48  ω     73.00 118.00   0.50    2.00    --   95.20  57.00  -4.11   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1065155000
_diffrn_orient_matrix_UB_12      -0.0107064000
_diffrn_orient_matrix_UB_13      -0.0095833000
_diffrn_orient_matrix_UB_21      0.0115702000
_diffrn_orient_matrix_UB_22      0.0085840000
_diffrn_orient_matrix_UB_23      -0.0639639000
_diffrn_orient_matrix_UB_31      0.0114165000
_diffrn_orient_matrix_UB_32      -0.1085139000
_diffrn_orient_matrix_UB_33      -0.0041734000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.801
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                8150
_reflns_number_total             8517
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 3328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.033
_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)+(0.0750P)²+1.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C12A-H12B
 1.023 with sigma of 0.02
3.a Free rotating group:
 O0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 N1"(H1"), N1A"(H1A"), N1A'(H1A'), N1'(H1'), C2A'(H2A'), C2'(H2'), C5A'(H5A'),
 C6A'(H6A'), C7A'(H7A'), C4A"(H4A"), C4A'(H4A'), C5A"(H5A"), C4'(H4'),
 C7A"(H7A"), C4"(H4"), C7'(H7'), C5"(H5"), C7"(H7"), C5'(H5'), C6"(H6"),
 C6A"(H6A"), C11A(H11A), C6'(H6'), C11"(H11")
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C13"(H13D,H13E,H13F),
 C14A(H14A,H14B,H14C), C8A(H8AA,H8AB,H8AC), C13A(H13A,H13B,H13C), C14"(H14D,
 H14E,H14F)
;
_atom_sites_solution_hydrogens   mixed
_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
O1A O 0.55818(16) 0.66563(15) 0.44138(9) 0.0351(5) Uani 1 1 d . . . . .
O3 O 0.30372(16) 0.16219(15) 0.63089(11) 0.0399(5) Uani 1 1 d . . . . .
O3A O 0.45481(16) 0.81553(16) 0.48685(9) 0.0350(5) Uani 1 1 d . . . . .
O4 O 0.55572(16) 0.42608(15) 0.55587(10) 0.0374(5) Uani 1 1 d . . . . .
O4A O 0.38044(15) 0.66822(16) 0.27283(9) 0.0355(5) Uani 1 1 d . . . . .
O1 O 0.25088(15) 0.33629(15) 0.61212(10) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.60484(16) 0.25757(16) 0.57659(10) 0.0395(5) Uani 1 1 d . . . . .
O2A O 0.28475(15) 0.81850(16) 0.31519(9) 0.0366(5) Uani 1 1 d . . . . .
N1" N 0.31306(18) 0.64153(18) 0.56318(11) 0.0334(5) Uani 1 1 d . . . . .
H1" H 0.3095 0.7007 0.5719 0.040 Uiso 1 1 calc R . . . .
N1A" N 0.63138(18) 0.49087(18) 0.29014(11) 0.0334(5) Uani 1 1 d . . . . .
H1A" H 0.6782 0.4722 0.2713 0.040 Uiso 1 1 calc R . . . .
N1A' N 0.20104(18) 1.01270(18) 0.42676(11) 0.0320(5) Uani 1 1 d . . . . .
H1A' H 0.1453 1.0357 0.4261 0.038 Uiso 1 1 calc R . . . .
N1' N 0.60419(18) -0.01403(18) 0.63553(12) 0.0359(6) Uani 1 1 d . . . . .
H1' H 0.6431 -0.0570 0.6256 0.043 Uiso 1 1 calc R . . . .
C3A' C 0.3188(2) 0.9087(2) 0.41918(11) 0.0292(6) Uani 1 1 d . . . . .
C8A" C 0.5661(2) 0.4323(2) 0.31275(12) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.3711(2) 0.2224(2) 0.61534(13) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.4856(2) 0.3723(2) 0.57344(12) 0.0298(6) Uani 1 1 d . . . . .
C2" C 0.3581(2) 0.5731(2) 0.59561(13) 0.0304(6) Uani 1 1 d . . . . .
C2A' C 0.2242(2) 0.9222(2) 0.41191(12) 0.0306(6) Uani 1 1 d . . . . .
H2A' H 0.1820 0.8765 0.3988 0.037 Uiso 1 1 calc R . . . .
C5A C 0.3711(2) 0.8245(2) 0.40162(12) 0.0276(6) Uani 1 1 d . . . . .
C3" C 0.3504(2) 0.4870(2) 0.56749(12) 0.0286(6) Uani 1 1 d . . . . .
C9A' C 0.3575(2) 0.9976(2) 0.43913(12) 0.0290(6) Uani 1 1 d . . . . .
C8" C 0.2748(2) 0.6020(2) 0.51527(13) 0.0323(6) Uani 1 1 d . . . . .
C1 C 0.3331(2) 0.3196(2) 0.60283(12) 0.0289(6) Uani 1 1 d . . . . .
C4A C 0.3464(2) 0.7839(2) 0.34571(12) 0.0297(6) Uani 1 1 d . . . . .
C8A' C 0.2807(2) 1.0610(2) 0.44280(12) 0.0294(6) Uani 1 1 d . . . . .
C6A C 0.4421(2) 0.7852(2) 0.43312(12) 0.0283(6) Uani 1 1 d . . . . .
C2A C 0.4777(2) 0.6681(2) 0.35377(12) 0.0280(6) Uani 1 1 d . . . . .
C3A C 0.4017(2) 0.7018(2) 0.32507(12) 0.0293(6) Uani 1 1 d . . . . .
C9" C 0.2946(2) 0.5037(2) 0.51669(13) 0.0293(6) Uani 1 1 d . . . . .
C2' C 0.5744(2) 0.0610(2) 0.60312(14) 0.0342(6) Uani 1 1 d . . . . .
H2' H 0.5950 0.0744 0.5673 0.041 Uiso 1 1 calc R . . . .
C3' C 0.5099(2) 0.1138(2) 0.63088(13) 0.0299(6) Uani 1 1 d . . . . .
C8' C 0.5618(2) -0.0096(2) 0.68665(14) 0.0333(6) Uani 1 1 d . . . . .
C1A C 0.4980(2) 0.7045(2) 0.41112(12) 0.0280(6) Uani 1 1 d . . . . .
C5A' C 0.4591(2) 1.1263(2) 0.46630(14) 0.0359(6) Uani 1 1 d . . . . .
H5A' H 0.5190 1.1498 0.4738 0.043 Uiso 1 1 calc R . . . .
C10" C 0.4022(2) 0.6011(2) 0.65217(13) 0.0346(6) Uani 1 1 d . . . . .
C2 C 0.3944(2) 0.3944(2) 0.58069(12) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.4636(2) 0.2016(2) 0.61158(12) 0.0299(6) Uani 1 1 d . . . . .
C6A' C 0.3816(3) 1.1869(2) 0.47076(14) 0.0381(7) Uani 1 1 d . . . . .
H6A' H 0.3913 1.2496 0.4818 0.046 Uiso 1 1 calc R . . . .
C7A' C 0.2918(2) 1.1557(2) 0.45921(12) 0.0337(6) Uani 1 1 d . . . . .
H7A' H 0.2407 1.1960 0.4622 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5239(2) 0.2744(2) 0.58693(12) 0.0299(6) Uani 1 1 d . . . . .
C2A" C 0.6109(2) 0.5847(2) 0.30218(12) 0.0308(6) Uani 1 1 d . . . . .
C9A" C 0.5017(2) 0.4903(2) 0.34027(12) 0.0294(6) Uani 1 1 d . . . . .
C10A C 0.6668(2) 0.6638(2) 0.27589(14) 0.0349(6) Uani 1 1 d . . . . .
C4A" C 0.4247(2) 0.4499(2) 0.36592(13) 0.0346(6) Uani 1 1 d . . . . .
H4A" H 0.3818 0.4876 0.3842 0.042 Uiso 1 1 calc R . . . .
C3A" C 0.5314(2) 0.5871(2) 0.33303(12) 0.0284(6) Uani 1 1 d . . . . .
C4A' C 0.4477(2) 1.0320(2) 0.45092(13) 0.0327(6) Uani 1 1 d . . . . .
H4A' H 0.4993 0.9922 0.4485 0.039 Uiso 1 1 calc R . . . .
C9' C 0.5017(2) 0.0705(2) 0.68549(13) 0.0307(6) Uani 1 1 d . . . . .
C5A" C 0.4141(3) 0.3522(2) 0.36335(16) 0.0427(8) Uani 1 1 d . . . . .
H5A" H 0.3629 0.3239 0.3797 0.051 Uiso 1 1 calc R . . . .
C4' C 0.4526(2) 0.0934(2) 0.73361(13) 0.0347(6) Uani 1 1 d . . . . .
H4' H 0.4118 0.1449 0.7336 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3044(2) 0.0660(2) 0.61014(16) 0.0408(7) Uani 1 1 d . . . . .
H7A H 0.3295 0.0651 0.5732 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.2416 0.0417 0.6084 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.3424 0.0273 0.6350 0.061 Uiso 1 1 calc GR . . . .
C7A" C 0.5556(2) 0.3331(2) 0.31069(15) 0.0387(7) Uani 1 1 d . . . . .
H7A" H 0.5984 0.2949 0.2927 0.046 Uiso 1 1 calc R . . . .
C4" C 0.2612(2) 0.4459(2) 0.47254(14) 0.0343(6) Uani 1 1 d . . . . .
H4" H 0.2732 0.3810 0.4729 0.041 Uiso 1 1 calc R . . . .
C7' C 0.5718(2) -0.0676(2) 0.73393(16) 0.0426(8) Uani 1 1 d . . . . .
H7' H 0.6089 -0.1218 0.7336 0.051 Uiso 1 1 calc R . . . .
C5" C 0.2101(2) 0.4863(2) 0.42846(14) 0.0392(7) Uani 1 1 d . . . . .
H5" H 0.1870 0.4481 0.3993 0.047 Uiso 1 1 calc R . . . .
C7" C 0.2241(2) 0.6438(2) 0.47041(15) 0.0383(7) Uani 1 1 d . . . . .
H7" H 0.2118 0.7086 0.4697 0.046 Uiso 1 1 calc R . . . .
C7A C 0.5453(3) 0.8178(3) 0.51443(15) 0.0415(7) Uani 1 1 d . . . . .
H7AA H 0.5917 0.8317 0.4874 0.062 Uiso 1 1 calc GR . . . .
H7AB H 0.5583 0.7573 0.5314 0.062 Uiso 1 1 calc GR . . . .
H7AC H 0.5464 0.8661 0.5429 0.062 Uiso 1 1 calc GR . . . .
C5' C 0.4661(3) 0.0373(3) 0.78155(15) 0.0414(7) Uani 1 1 d . . . . .
H5' H 0.4355 0.0530 0.8142 0.050 Uiso 1 1 calc R . . . .
C6" C 0.1927(2) 0.5844(3) 0.42702(14) 0.0395(7) Uani 1 1 d . . . . .
H6" H 0.1594 0.6102 0.3964 0.047 Uiso 1 1 calc R . . . .
C6A" C 0.4796(3) 0.2951(2) 0.33629(16) 0.0443(8) Uani 1 1 d . . . . .
H6A" H 0.4711 0.2297 0.3357 0.053 Uiso 1 1 calc R . . . .
C11A C 0.7658(2) 0.6314(3) 0.26811(16) 0.0431(7) Uani 1 1 d . . . . .
H11A H 0.8017 0.6179 0.3004 0.052 Uiso 1 1 calc R . . . .
C6' C 0.5246(3) -0.0418(3) 0.78153(16) 0.0454(8) Uani 1 1 d . . . . .
H6' H 0.5320 -0.0781 0.8141 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5411(2) 0.5139(2) 0.52705(15) 0.0389(7) Uani 1 1 d . . . . .
H8A H 0.4969 0.5048 0.4962 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.5993 0.5360 0.5130 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.5172 0.5601 0.5525 0.058 Uiso 1 1 calc GR . . . .
C13" C 0.4527(3) 0.5176(3) 0.68050(14) 0.0411(7) Uani 1 1 d . . . . .
H13D H 0.4112 0.4641 0.6817 0.062 Uiso 1 1 calc GR . . . .
H13E H 0.4723 0.5350 0.7181 0.062 Uiso 1 1 calc GR . . . .
H13F H 0.5065 0.5010 0.6595 0.062 Uiso 1 1 calc GR . . . .
C11" C 0.4684(3) 0.6839(3) 0.64355(15) 0.0451(8) Uani 1 1 d . . . . .
H11" H 0.4421 0.7392 0.6286 0.054 Uiso 1 1 calc R . . . .
C14A C 0.6160(3) 0.6909(3) 0.22011(15) 0.0436(8) Uani 1 1 d . . . . .
H14A H 0.6156 0.6374 0.1951 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.6480 0.7430 0.2032 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.5529 0.7091 0.2273 0.065 Uiso 1 1 calc GR . . . .
C8A C 0.2860(3) 0.6406(4) 0.26095(18) 0.0580(11) Uani 1 1 d . . . . .
H8AA H 0.2850 0.5849 0.2377 0.087 Uiso 1 1 calc GR . . . .
H8AB H 0.2534 0.6912 0.2416 0.087 Uiso 1 1 calc GR . . . .
H8AC H 0.2559 0.6270 0.2955 0.087 Uiso 1 1 calc GR . . . .
C13A C 0.6703(3) 0.7525(2) 0.31431(16) 0.0441(8) Uani 1 1 d . . . . .
H13A H 0.6082 0.7775 0.3177 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.7095 0.7999 0.2982 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.6951 0.7352 0.3509 0.066 Uiso 1 1 calc GR . . . .
C14" C 0.3232(3) 0.6330(3) 0.69020(16) 0.0485(8) Uani 1 1 d . . . . .
H14D H 0.2922 0.6873 0.6738 0.073 Uiso 1 1 calc GR . . . .
H14E H 0.3492 0.6494 0.7267 0.073 Uiso 1 1 calc GR . . . .
H14F H 0.2791 0.5822 0.6938 0.073 Uiso 1 1 calc GR . . . .
C12" C 0.5597(3) 0.6854(4) 0.65518(17) 0.0544(10) Uani 1 1 d . . . . .
C12A C 0.8063(3) 0.6204(3) 0.21909(17) 0.0489(9) Uani 1 1 d D . . . .
H12C H 0.603(4) 0.745(4) 0.647(2) 0.081(17) Uiso 1 1 d . . . . .
H12D H 0.594(3) 0.626(4) 0.671(2) 0.058(12) Uiso 1 1 d . . . . .
H12A H 0.873(4) 0.595(3) 0.224(2) 0.058(12) Uiso 1 1 d . . . . .
H12B H 0.760(3) 0.642(4) 0.1839(18) 0.084(17) Uiso 1 1 d D . . . .
O0AA O 0.28229(18) 0.84668(17) 0.56532(11) 0.0430(5) Uani 1 1 d . . . . .
H0AA H 0.3047 0.8765 0.5378 0.064 Uiso 1 1 d G . . . .
H0AB H 0.2234 0.8534 0.5611 0.064 Uiso 1 1 d G . . . .


_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
O1A C1A 1.231(4) . ?
O3 C6 1.345(4) . ?
O3 C7 1.442(4) . ?
O3A C6A 1.354(3) . ?
O3A C7A 1.431(4) . ?
O4 C3 1.335(4) . ?
O4 C8 1.427(4) . ?
O4A C3A 1.355(3) . ?
O4A C8A 1.426(4) . ?
O1 C1 1.227(4) . ?
O2 C4 1.214(4) . ?
O2A C4A 1.225(4) . ?
N1" H1" 0.8600 . ?
N1" C2" 1.380(4) . ?
N1" C8" 1.366(4) . ?
N1A" H1A" 0.8600 . ?
N1A" C8A" 1.370(4) . ?
N1A" C2A" 1.385(4) . ?
N1A' H1A' 0.8600 . ?
N1A' C2A' 1.366(4) . ?
N1A' C8A' 1.371(4) . ?
N1' H1' 0.8600 . ?
N1' C2' 1.368(4) . ?
N1' C8' 1.379(4) . ?
C3A' C2A' 1.372(4) . ?
C3A' C5A 1.470(4) . ?
C3A' C9A' 1.443(4) . ?
C8A" C9A" 1.409(4) . ?
C8A" C7A" 1.404(4) . ?
C6 C1 1.499(4) . ?
C6 C5 1.362(4) . ?
C3 C2 1.358(4) . ?
C3 C4 1.515(4) . ?
C2" C3" 1.388(4) . ?
C2" C10" 1.518(4) . ?
C2A' H2A' 0.9300 . ?
C5A C4A 1.480(4) . ?
C5A C6A 1.359(4) . ?
C3" C9" 1.445(4) . ?
C3" C2 1.477(4) . ?
C9A' C8A' 1.420(4) . ?
C9A' C4A' 1.398(4) . ?
C8" C9" 1.414(4) . ?
C8" C7" 1.400(4) . ?
C1 C2 1.479(4) . ?
C4A C3A 1.493(4) . ?
C8A' C7A' 1.397(4) . ?
C6A C1A 1.495(4) . ?
C2A C3A 1.350(4) . ?
C2A C1A 1.477(4) . ?
C2A C3A" 1.470(4) . ?
C9" C4" 1.400(4) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.371(4) . ?
C3' C5 1.469(4) . ?
C3' C9' 1.443(4) . ?
C8' C9' 1.418(4) . ?
C8' C7' 1.394(5) . ?
C5A' H5A' 0.9300 . ?
C5A' C6A' 1.405(5) . ?
C5A' C4A' 1.385(5) . ?
C10" C13" 1.526(5) . ?
C10" C11" 1.521(5) . ?
C10" C14" 1.537(5) . ?
C5 C4 1.474(4) . ?
C6A' H6A' 0.9300 . ?
C6A' C7A' 1.377(5) . ?
C7A' H7A' 0.9300 . ?
C2A" C10A 1.519(4) . ?
C2A" C3A" 1.374(4) . ?
C9A" C4A" 1.398(4) . ?
C9A" C3A" 1.439(4) . ?
C10A C11A 1.504(5) . ?
C10A C14A 1.539(5) . ?
C10A C13A 1.548(5) . ?
C4A" H4A" 0.9300 . ?
C4A" C5A" 1.386(5) . ?
C4A' H4A' 0.9300 . ?
C9' C4' 1.400(4) . ?
C5A" H5A" 0.9300 . ?
C5A" C6A" 1.407(5) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.396(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7A" H7A" 0.9300 . ?
C7A" C6A" 1.373(5) . ?
C4" H4" 0.9300 . ?
C4" C5" 1.381(5) . ?
C7' H7' 0.9300 . ?
C7' C6' 1.386(6) . ?
C5" H5" 0.9300 . ?
C5" C6" 1.404(5) . ?
C7" H7" 0.9300 . ?
C7" C6" 1.391(5) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C5' H5' 0.9300 . ?
C5' C6' 1.393(5) . ?
C6" H6" 0.9300 . ?
C6A" H6A" 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.329(5) . ?
C6' H6' 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13" H13D 0.9600 . ?
C13" H13E 0.9600 . ?
C13" H13F 0.9600 . ?
C11" H11" 0.9300 . ?
C11" C12" 1.326(6) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14" H14D 0.9600 . ?
C14" H14E 0.9600 . ?
C14" H14F 0.9600 . ?
C12" H12C 1.07(6) . ?
C12" H12D 1.04(5) . ?
C12A H12A 1.02(5) . ?
C12A H12B 1.09(3) . ?
O0AA H0AA 0.8501 . ?
O0AA H0AB 0.8499 . ?

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
C6 O3 C7 119.0(3) . . ?
C6A O3A C7A 122.0(2) . . ?
C3 O4 C8 122.9(3) . . ?
C3A O4A C8A 117.4(3) . . ?
C2" N1" H1" 124.8 . . ?
C8" N1" H1" 124.8 . . ?
C8" N1" C2" 110.4(3) . . ?
C8A" N1A" H1A" 125.0 . . ?
C8A" N1A" C2A" 110.0(2) . . ?
C2A" N1A" H1A" 125.0 . . ?
C2A' N1A' H1A' 125.4 . . ?
C2A' N1A' C8A' 109.2(3) . . ?
C8A' N1A' H1A' 125.4 . . ?
C2' N1' H1' 125.6 . . ?
C2' N1' C8' 108.9(3) . . ?
C8' N1' H1' 125.6 . . ?
C2A' C3A' C5A 125.9(3) . . ?
C2A' C3A' C9A' 106.6(2) . . ?
C9A' C3A' C5A 126.9(3) . . ?
N1A" C8A" C9A" 107.3(3) . . ?
N1A" C8A" C7A" 131.2(3) . . ?
C7A" C8A" C9A" 121.5(3) . . ?
O3 C6 C1 111.9(3) . . ?
O3 C6 C5 126.1(3) . . ?
C5 C6 C1 122.0(3) . . ?
O4 C3 C2 130.1(3) . . ?
O4 C3 C4 108.2(2) . . ?
C2 C3 C4 121.6(3) . . ?
N1" C2" C3" 108.2(3) . . ?
N1" C2" C10" 119.1(3) . . ?
C3" C2" C10" 132.7(3) . . ?
N1A' C2A' C3A' 110.1(3) . . ?
N1A' C2A' H2A' 124.9 . . ?
C3A' C2A' H2A' 124.9 . . ?
C3A' C5A C4A 117.3(2) . . ?
C6A C5A C3A' 123.3(3) . . ?
C6A C5A C4A 119.3(3) . . ?
C2" C3" C9" 107.1(2) . . ?
C2" C3" C2 130.0(3) . . ?
C9" C3" C2 122.7(3) . . ?
C8A' C9A' C3A' 106.1(3) . . ?
C4A' C9A' C3A' 135.1(3) . . ?
C4A' C9A' C8A' 118.7(3) . . ?
N1" C8" C9" 107.8(3) . . ?
N1" C8" C7" 130.3(3) . . ?
C7" C8" C9" 121.9(3) . . ?
O1 C1 C6 118.8(3) . . ?
O1 C1 C2 120.7(3) . . ?
C2 C1 C6 120.4(3) . . ?
O2A C4A C5A 121.6(3) . . ?
O2A C4A C3A 119.5(3) . . ?
C5A C4A C3A 118.8(2) . . ?
N1A' C8A' C9A' 107.9(3) . . ?
N1A' C8A' C7A' 129.6(3) . . ?
C7A' C8A' C9A' 122.4(3) . . ?
O3A C6A C5A 117.8(3) . . ?
O3A C6A C1A 120.9(2) . . ?
C5A C6A C1A 121.0(2) . . ?
C3A C2A C1A 118.4(3) . . ?
C3A C2A C3A" 121.6(3) . . ?
C3A" C2A C1A 119.3(3) . . ?
O4A C3A C4A 117.8(2) . . ?
C2A C3A O4A 119.6(3) . . ?
C2A C3A C4A 122.2(3) . . ?
C8" C9" C3" 106.4(3) . . ?
C4" C9" C3" 134.3(3) . . ?
C4" C9" C8" 119.3(3) . . ?
N1' C2' H2' 124.8 . . ?
N1' C2' C3' 110.4(3) . . ?
C3' C2' H2' 124.8 . . ?
C2' C3' C5 127.5(3) . . ?
C2' C3' C9' 106.4(3) . . ?
C9' C3' C5 125.9(3) . . ?
N1' C8' C9' 107.7(3) . . ?
N1' C8' C7' 130.5(3) . . ?
C7' C8' C9' 121.9(3) . . ?
O1A C1A C6A 120.3(2) . . ?
O1A C1A C2A 119.9(3) . . ?
C2A C1A C6A 119.7(2) . . ?
C6A' C5A' H5A' 119.5 . . ?
C4A' C5A' H5A' 119.5 . . ?
C4A' C5A' C6A' 121.1(3) . . ?
C2" C10" C13" 111.6(3) . . ?
C2" C10" C11" 108.7(3) . . ?
C2" C10" C14" 107.8(3) . . ?
C13" C10" C14" 108.2(3) . . ?
C11" C10" C13" 111.3(3) . . ?
C11" C10" C14" 109.2(3) . . ?
C3 C2 C3" 125.5(3) . . ?
C3 C2 C1 117.7(3) . . ?
C3" C2 C1 116.8(3) . . ?
C6 C5 C3' 126.1(3) . . ?
C6 C5 C4 117.4(3) . . ?
C3' C5 C4 116.5(3) . . ?
C5A' C6A' H6A' 119.2 . . ?
C7A' C6A' C5A' 121.6(3) . . ?
C7A' C6A' H6A' 119.2 . . ?
C8A' C7A' H7A' 121.4 . . ?
C6A' C7A' C8A' 117.2(3) . . ?
C6A' C7A' H7A' 121.4 . . ?
O2 C4 C3 118.3(3) . . ?
O2 C4 C5 121.3(3) . . ?
C5 C4 C3 120.3(2) . . ?
N1A" C2A" C10A 119.8(3) . . ?
C3A" C2A" N1A" 108.6(3) . . ?
C3A" C2A" C10A 131.2(3) . . ?
C8A" C9A" C3A" 107.1(3) . . ?
C4A" C9A" C8A" 120.2(3) . . ?
C4A" C9A" C3A" 132.6(3) . . ?
C2A" C10A C14A 107.3(3) . . ?
C2A" C10A C13A 110.9(3) . . ?
C11A C10A C2A" 109.8(3) . . ?
C11A C10A C14A 112.8(3) . . ?
C11A C10A C13A 107.8(3) . . ?
C14A C10A C13A 108.3(3) . . ?
C9A" C4A" H4A" 120.9 . . ?
C5A" C4A" C9A" 118.2(3) . . ?
C5A" C4A" H4A" 120.9 . . ?
C2A" C3A" C2A 130.5(3) . . ?
C2A" C3A" C9A" 107.0(3) . . ?
C9A" C3A" C2A 122.4(3) . . ?
C9A' C4A' H4A' 120.5 . . ?
C5A' C4A' C9A' 119.0(3) . . ?
C5A' C4A' H4A' 120.5 . . ?
C8' C9' C3' 106.6(3) . . ?
C4' C9' C3' 134.2(3) . . ?
C4' C9' C8' 119.2(3) . . ?
C4A" C5A" H5A" 119.6 . . ?
C4A" C5A" C6A" 120.9(3) . . ?
C6A" C5A" H5A" 119.6 . . ?
C9' C4' H4' 120.7 . . ?
C5' C4' C9' 118.5(3) . . ?
C5' C4' H4' 120.7 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8A" C7A" H7A" 121.4 . . ?
C6A" C7A" C8A" 117.2(3) . . ?
C6A" C7A" H7A" 121.4 . . ?
C9" C4" H4" 120.4 . . ?
C5" C4" C9" 119.2(3) . . ?
C5" C4" H4" 120.4 . . ?
C8' C7' H7' 121.1 . . ?
C6' C7' C8' 117.8(3) . . ?
C6' C7' H7' 121.1 . . ?
C4" C5" H5" 119.5 . . ?
C4" C5" C6" 120.9(3) . . ?
C6" C5" H5" 119.5 . . ?
C8" C7" H7" 121.3 . . ?
C6" C7" C8" 117.3(3) . . ?
C6" C7" H7" 121.3 . . ?
O3A C7A H7AA 109.5 . . ?
O3A C7A H7AB 109.5 . . ?
O3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4' C5' H5' 119.3 . . ?
C6' C5' C4' 121.3(3) . . ?
C6' C5' H5' 119.3 . . ?
C5" C6" H6" 119.3 . . ?
C7" C6" C5" 121.4(3) . . ?
C7" C6" H6" 119.3 . . ?
C5A" C6A" H6A" 119.0 . . ?
C7A" C6A" C5A" 122.0(3) . . ?
C7A" C6A" H6A" 119.0 . . ?
C10A C11A H11A 117.2 . . ?
C12A C11A C10A 125.7(4) . . ?
C12A C11A H11A 117.2 . . ?
C7' C6' C5' 121.2(3) . . ?
C7' C6' H6' 119.4 . . ?
C5' C6' H6' 119.4 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10" C13" H13D 109.5 . . ?
C10" C13" H13E 109.5 . . ?
C10" C13" H13F 109.5 . . ?
H13D C13" H13E 109.5 . . ?
H13D C13" H13F 109.5 . . ?
H13E C13" H13F 109.5 . . ?
C10" C11" H11" 116.6 . . ?
C12" C11" C10" 126.7(4) . . ?
C12" C11" H11" 116.6 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O4A C8A H8AA 109.5 . . ?
O4A C8A H8AB 109.5 . . ?
O4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10" C14" H14D 109.5 . . ?
C10" C14" H14E 109.5 . . ?
C10" C14" H14F 109.5 . . ?
H14D C14" H14E 109.5 . . ?
H14D C14" H14F 109.5 . . ?
H14E C14" H14F 109.5 . . ?
C11" C12" H12C 123(3) . . ?
C11" C12" H12D 121(3) . . ?
H12C C12" H12D 116(4) . . ?
C11A C12A H12A 112(3) . . ?
C11A C12A H12B 112(3) . . ?
H12A C12A H12B 136(4) . . ?
H0AA O0AA H0AB 104.5 . . ?

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
O3 C6 C1 O1 5.9(4) . . . . ?
O3 C6 C1 C2 -175.2(3) . . . . ?
O3 C6 C5 C3' -8.8(5) . . . . ?
O3 C6 C5 C4 172.6(3) . . . . ?
O3A C6A C1A O1A -1.6(4) . . . . ?
O3A C6A C1A C2A 175.3(3) . . . . ?
O4 C3 C2 C3" 3.0(5) . . . . ?
O4 C3 C2 C1 -178.0(3) . . . . ?
O4 C3 C4 O2 -5.2(4) . . . . ?
O4 C3 C4 C5 175.3(2) . . . . ?
O1 C1 C2 C3 177.5(3) . . . . ?
O1 C1 C2 C3" -3.5(4) . . . . ?
O2A C4A C3A O4A -0.6(4) . . . . ?
O2A C4A C3A C2A 171.8(3) . . . . ?
N1" C2" C3" C9" -2.4(3) . . . . ?
N1" C2" C3" C2 172.6(3) . . . . ?
N1" C2" C10" C13" -177.2(3) . . . . ?
N1" C2" C10" C11" -54.1(4) . . . . ?
N1" C2" C10" C14" 64.2(4) . . . . ?
N1" C8" C9" C3" -2.2(3) . . . . ?
N1" C8" C9" C4" 178.8(3) . . . . ?
N1" C8" C7" C6" -179.3(3) . . . . ?
N1A" C8A" C9A" C4A" 177.9(3) . . . . ?
N1A" C8A" C9A" C3A" 0.1(3) . . . . ?
N1A" C8A" C7A" C6A" -177.6(3) . . . . ?
N1A" C2A" C10A C11A -32.4(4) . . . . ?
N1A" C2A" C10A C14A 90.5(3) . . . . ?
N1A" C2A" C10A C13A -151.4(3) . . . . ?
N1A" C2A" C3A" C2A -176.4(3) . . . . ?
N1A" C2A" C3A" C9A" 0.0(3) . . . . ?
N1A' C8A' C7A' C6A' -177.1(3) . . . . ?
N1' C2' C3' C5 177.7(3) . . . . ?
N1' C2' C3' C9' 2.4(4) . . . . ?
N1' C8' C9' C3' 0.2(3) . . . . ?
N1' C8' C9' C4' -177.5(3) . . . . ?
N1' C8' C7' C6' 175.4(3) . . . . ?
C3A' C5A C4A O2A -0.2(4) . . . . ?
C3A' C5A C4A C3A 176.5(3) . . . . ?
C3A' C5A C6A O3A 11.1(4) . . . . ?
C3A' C5A C6A C1A -174.9(3) . . . . ?
C3A' C9A' C8A' N1A' 0.7(3) . . . . ?
C3A' C9A' C8A' C7A' -178.0(3) . . . . ?
C3A' C9A' C4A' C5A' 175.6(3) . . . . ?
C8A" N1A" C2A" C10A -173.0(3) . . . . ?
C8A" N1A" C2A" C3A" 0.1(3) . . . . ?
C8A" C9A" C4A" C5A" 0.0(5) . . . . ?
C8A" C9A" C3A" C2A 176.7(3) . . . . ?
C8A" C9A" C3A" C2A" -0.1(3) . . . . ?
C8A" C7A" C6A" C5A" 0.3(5) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C1 C2 C3" 177.7(3) . . . . ?
C6 C5 C4 O2 -172.0(3) . . . . ?
C6 C5 C4 C3 7.5(4) . . . . ?
C2" N1" C8" C9" 0.8(3) . . . . ?
C2" N1" C8" C7" -179.4(3) . . . . ?
C2" C3" C9" C8" 2.9(3) . . . . ?
C2" C3" C9" C4" -178.3(3) . . . . ?
C2" C3" C2 C3 -74.0(4) . . . . ?
C2" C3" C2 C1 107.0(4) . . . . ?
C2" C10" C11" C12" -119.5(4) . . . . ?
C2A' N1A' C8A' C9A' -1.3(3) . . . . ?
C2A' N1A' C8A' C7A' 177.3(3) . . . . ?
C2A' C3A' C5A C4A 42.2(4) . . . . ?
C2A' C3A' C5A C6A -140.1(3) . . . . ?
C2A' C3A' C9A' C8A' 0.2(3) . . . . ?
C2A' C3A' C9A' C4A' -175.2(3) . . . . ?
C5A C3A' C2A' N1A' -172.5(3) . . . . ?
C5A C3A' C9A' C8A' 171.5(3) . . . . ?
C5A C3A' C9A' C4A' -3.9(5) . . . . ?
C5A C4A C3A O4A -177.3(3) . . . . ?
C5A C4A C3A C2A -5.0(4) . . . . ?
C5A C6A C1A O1A -175.4(3) . . . . ?
C5A C6A C1A C2A 1.5(4) . . . . ?
C3" C2" C10" C13" 4.8(5) . . . . ?
C3" C2" C10" C11" 127.9(4) . . . . ?
C3" C2" C10" C14" -113.9(4) . . . . ?
C3" C9" C4" C5" -178.4(3) . . . . ?
C9A' C3A' C2A' N1A' -1.0(3) . . . . ?
C9A' C3A' C5A C4A -127.5(3) . . . . ?
C9A' C3A' C5A C6A 50.1(5) . . . . ?
C9A' C8A' C7A' C6A' 1.4(4) . . . . ?
C8" N1" C2" C3" 1.1(3) . . . . ?
C8" N1" C2" C10" -177.4(3) . . . . ?
C8" C9" C4" C5" 0.3(5) . . . . ?
C8" C7" C6" C5" 0.8(5) . . . . ?
C1 C6 C5 C3' 170.2(3) . . . . ?
C1 C6 C5 C4 -8.5(4) . . . . ?
C4A C5A C6A O3A -171.3(3) . . . . ?
C4A C5A C6A C1A 2.7(4) . . . . ?
C8A' N1A' C2A' C3A' 1.5(3) . . . . ?
C8A' C9A' C4A' C5A' 0.6(4) . . . . ?
C6A C5A C4A O2A -177.9(3) . . . . ?
C6A C5A C4A C3A -1.2(4) . . . . ?
C3A C2A C1A O1A 169.4(3) . . . . ?
C3A C2A C1A C6A -7.5(4) . . . . ?
C3A C2A C3A" C2A" 95.7(4) . . . . ?
C3A C2A C3A" C9A" -80.2(4) . . . . ?
C9" C3" C2 C3 100.4(4) . . . . ?
C9" C3" C2 C1 -78.6(4) . . . . ?
C9" C8" C7" C6" 0.5(5) . . . . ?
C9" C4" C5" C6" 1.0(5) . . . . ?
C2' N1' C8' C9' 1.2(3) . . . . ?
C2' N1' C8' C7' -177.7(3) . . . . ?
C2' C3' C5 C6 136.0(4) . . . . ?
C2' C3' C5 C4 -45.4(4) . . . . ?
C2' C3' C9' C8' -1.6(3) . . . . ?
C2' C3' C9' C4' 175.6(3) . . . . ?
C3' C5 C4 O2 9.2(4) . . . . ?
C3' C5 C4 C3 -171.3(3) . . . . ?
C3' C9' C4' C5' -175.7(3) . . . . ?
C8' N1' C2' C3' -2.3(4) . . . . ?
C8' C9' C4' C5' 1.2(4) . . . . ?
C8' C7' C6' C5' 2.4(5) . . . . ?
C1A C2A C3A O4A -178.7(3) . . . . ?
C1A C2A C3A C4A 9.1(4) . . . . ?
C1A C2A C3A" C2A" -93.7(4) . . . . ?
C1A C2A C3A" C9A" 90.4(4) . . . . ?
C5A' C6A' C7A' C8A' 0.0(5) . . . . ?
C10" C2" C3" C9" 175.8(3) . . . . ?
C10" C2" C3" C2 -9.2(5) . . . . ?
C2 C3 C4 O2 176.0(3) . . . . ?
C2 C3 C4 C5 -3.5(4) . . . . ?
C2 C3" C9" C8" -172.6(3) . . . . ?
C2 C3" C9" C4" 6.2(5) . . . . ?
C5 C6 C1 O1 -173.1(3) . . . . ?
C5 C6 C1 C2 5.7(4) . . . . ?
C5 C3' C9' C8' -176.9(3) . . . . ?
C5 C3' C9' C4' 0.3(6) . . . . ?
C6A' C5A' C4A' C9A' 0.7(5) . . . . ?
C4 C3 C2 C3" -178.5(3) . . . . ?
C4 C3 C2 C1 0.5(4) . . . . ?
C2A" N1A" C8A" C9A" -0.1(3) . . . . ?
C2A" N1A" C8A" C7A" 178.2(3) . . . . ?
C2A" C10A C11A C12A 115.6(4) . . . . ?
C9A" C8A" C7A" C6A" 0.5(5) . . . . ?
C9A" C4A" C5A" C6A" 0.8(5) . . . . ?
C10A C2A" C3A" C2A -4.4(5) . . . . ?
C10A C2A" C3A" C9A" 172.0(3) . . . . ?
C4A" C9A" C3A" C2A -0.7(5) . . . . ?
C4A" C9A" C3A" C2A" -177.4(3) . . . . ?
C4A" C5A" C6A" C7A" -1.0(6) . . . . ?
C3A" C2A C3A O4A -8.0(4) . . . . ?
C3A" C2A C3A C4A 179.8(3) . . . . ?
C3A" C2A C1A O1A -1.5(4) . . . . ?
C3A" C2A C1A C6A -178.4(3) . . . . ?
C3A" C2A" C10A C11A 156.4(3) . . . . ?
C3A" C2A" C10A C14A -80.7(4) . . . . ?
C3A" C2A" C10A C13A 37.3(4) . . . . ?
C3A" C9A" C4A" C5A" 177.0(3) . . . . ?
C4A' C9A' C8A' N1A' 177.0(3) . . . . ?
C4A' C9A' C8A' C7A' -1.8(4) . . . . ?
C4A' C5A' C6A' C7A' -1.1(5) . . . . ?
C9' C3' C5 C6 -49.6(5) . . . . ?
C9' C3' C5 C4 129.0(3) . . . . ?
C9' C8' C7' C6' -3.3(5) . . . . ?
C9' C4' C5' C6' -2.1(5) . . . . ?
C4' C5' C6' C7' 0.3(6) . . . . ?
C7 O3 C6 C1 139.4(3) . . . . ?
C7 O3 C6 C5 -41.6(5) . . . . ?
C7A" C8A" C9A" C4A" -0.6(5) . . . . ?
C7A" C8A" C9A" C3A" -178.4(3) . . . . ?
C4" C5" C6" C7" -1.6(5) . . . . ?
C7' C8' C9' C3' 179.2(3) . . . . ?
C7' C8' C9' C4' 1.5(5) . . . . ?
C7" C8" C9" C3" 177.9(3) . . . . ?
C7" C8" C9" C4" -1.1(5) . . . . ?
C7A O3A C6A C5A -149.0(3) . . . . ?
C7A O3A C6A C1A 37.0(4) . . . . ?
C8 O4 C3 C2 -17.0(5) . . . . ?
C8 O4 C3 C4 164.3(3) . . . . ?
C13" C10" C11" C12" 3.8(5) . . . . ?
C14A C10A C11A C12A -4.0(5) . . . . ?
C8A O4A C3A C4A -55.3(4) . . . . ?
C8A O4A C3A C2A 132.2(4) . . . . ?
C13A C10A C11A C12A -123.6(4) . . . . ?
C14" C10" C11" C12" 123.1(4) . . . . ?

_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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_guocui_4-13-3_collect
_database_code_depnum_ccdc_archive 'CCDC 1900153'
loop_
_audit_author_name
_audit_author_address
Gilluone
;South China Sea Institute of Oceanology Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C28 H39 N O9), C H4 O'
_chemical_formula_sum            'C85 H119 N3 O28'
_chemical_formula_weight         1630.82
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.09067(8)
_cell_length_b                   25.4976(3)
_cell_length_c                   41.3088(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8521.69(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47077
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      73.5230
_cell_measurement_theta_min      4.0820
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            96685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.827
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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     -5.00  25.00   0.50    6.00    --    0.00 -82.00  90.00   60
  2  ω    -87.00 -38.00   0.50    6.00    --    0.00 -38.00 120.00   98
  3  ω    -33.00  14.00   0.50    6.00    --    0.00 -77.00  60.00   94
  4  ω     10.00  79.00   0.50    6.00    --    0.00  57.00  60.00  138
  5  ω    -32.00  28.00   0.50    6.00    --    0.00 -82.00 -90.00  120
  6  ω    -17.00  29.00   0.50    6.00    --    0.00 -82.00 120.00   92
  7  ω     18.00 117.00   0.50   30.10    --   94.60 -61.00 -30.00  198
  8  ω    101.00 184.00   0.50   30.10    --   94.60  82.00 -30.00  166
  9  ω     45.00  74.00   0.50   30.10    --   94.60 -82.00 -90.00   58
 10  ω     31.00 124.00   0.50   30.10    --   94.60 -82.00  60.00  186
 11  ω      7.00 126.00   0.50   30.10    --   94.60 -82.00-167.00  238
 12  ω     47.00 123.00   0.50   30.10    --   94.60 -77.00 -30.00  152
 13  ω     42.00  68.00   0.50   30.10    --   94.60 -82.00 -60.00   52
 14  ω     78.00 103.00   0.50   30.10    --   94.60 -82.00 -60.00   50
 15  ω     71.00 127.00   0.50   30.10    --   94.60  61.00   0.00  112
 16  ω     72.00 178.00   0.50   30.10    --   94.60  61.00  60.00  212
 17  ω      8.00  34.00   0.50   30.10    --   94.60 -82.00 150.00   52
 18  ω     75.00 183.00   0.50   30.10    --   94.60  45.00-180.00  216
 19  ω     78.00 103.00   0.50   30.10    --   94.60 -82.00 150.00   50
 20  ω     58.00 110.00   0.50   30.10    --   94.60 -61.00  60.00  104
 21  ω     75.00 180.00   0.50   30.10    --   94.60  45.00 -90.00  210
 22  ω     93.00 154.00   0.50   30.10    --   94.60  77.00  30.00  122
 23  ω     86.00 114.00   0.50   30.10    --   94.60 -82.00 120.00   56
 24  ω     11.00  36.00   0.50   30.10    --   94.60 -77.00 -30.00   50
 25  ω     89.00 114.00   0.50   30.10    --   94.60 -82.00 -90.00   50
 26  ω     15.00  42.00   0.50   30.10    --   94.60 -82.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0621488000
_diffrn_orient_matrix_UB_12      0.0550720000
_diffrn_orient_matrix_UB_13      0.0093507000
_diffrn_orient_matrix_UB_21      -0.0765579000
_diffrn_orient_matrix_UB_22      -0.0225963000
_diffrn_orient_matrix_UB_23      0.0311741000
_diffrn_orient_matrix_UB_31      0.1628549000
_diffrn_orient_matrix_UB_32      0.0104410000
_diffrn_orient_matrix_UB_33      0.0182058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                15448
_reflns_number_total             17002
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 6362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17002
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.046
_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)+(0.0483P)²+2.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0974
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 N1, C11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C20(H20), C20'(H20'), C15'(H15'), C15(H15), C20A(H20A), C15A(H15A)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16E,H16F), C21A(H21A,H21B), C7'(H7'A,H7'B), C7(H7A,H7B), C21'(H21C,H21D),
  C7A(H7AA,H7AB), C16'(H16C,H16D), C21(H21E,H21F), C16A(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C6'(H6'), C6A(H6A)
3.d X=CH2 refined with riding coordinates:
 N1'(H1'A,H1'B), N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 C24'(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C24(H24G,
 H24H,H24I), C25(H25G,H25H,H25I), C23(H23G,H23H,H23I), C17A(H17A,H17B,H17C),
 C23A(H23A,H23B,H23C), C26(H26G,H26H,H26I), C26'(H26D,H26E,H26F), C18A(H18A,
 H18B,H18C), C18'(H18D,H18E,H18F), C27A(H27A,H27B,H27C), C22(H22G,H22H,H22I),
 C27(H27G,H27H,H27I), C28A(H28A,H28B,H28C), C28'(H28D,H28E,H28F), C17'(H17D,
 H17E,H17F), C116(H11A,H11B,H11C), C28(H28G,H28H,H28I), C17(H17G,H17H,H17I),
 C25'(H25D,H25E,H25F), C22'(H22D,H22E,H22F), C24A(H24A,H24B,H24C), C18(H18G,
 H18H,H18I), C23'(H23D,H23E,H23F), C27'(H27D,H27E,H27F), C22A(H22A,H22B,H22C)
3.f Idealised tetrahedral OH refined as rotating group:
 O8'(H8'), O8A(H8A), O8(H8), O115(H115)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O5A O 0.5248(2) 0.40017(7) 0.38533(4) 0.0269(4) Uani 1 1 d . . . . .
O8' O -0.2337(2) 0.43298(8) 0.30156(4) 0.0320(4) Uani 1 1 d . . . . .
H8' H -0.2438 0.4304 0.2819 0.048 Uiso 1 1 calc GR . . . .
O5' O 0.0485(2) 0.55442(7) 0.20829(4) 0.0263(4) Uani 1 1 d . . . . .
N1A N 0.7539(3) 0.56531(9) 0.52085(5) 0.0261(5) Uani 1 1 d . . . . .
O7' O -0.0207(2) 0.45994(7) 0.25337(4) 0.0266(4) Uani 1 1 d . . . . .
C9A C 0.5774(3) 0.50850(10) 0.44551(6) 0.0225(5) Uani 1 1 d . . . . .
C14' C 0.0532(3) 0.54427(10) 0.37567(6) 0.0244(5) Uani 1 1 d . . . . .
O7A O 0.6248(2) 0.50413(7) 0.41713(4) 0.0277(4) Uani 1 1 d . . . . .
O4A O 0.1496(2) 0.37346(7) 0.47066(4) 0.0262(4) Uani 1 1 d . . . . .
C10A C 0.6665(3) 0.54886(10) 0.46648(6) 0.0222(5) Uani 1 1 d . . . . .
C24' C -0.1837(3) 0.57690(11) 0.26762(6) 0.0271(6) Uani 1 1 d . . . . .
H24D H -0.2794 0.5967 0.2738 0.041 Uiso 1 1 calc GR . . . .
H24E H -0.1270 0.5650 0.2867 0.041 Uiso 1 1 calc GR . . . .
H24F H -0.2173 0.5472 0.2549 0.041 Uiso 1 1 calc GR . . . .
C25A C 0.1950(3) 0.38215(11) 0.40348(6) 0.0263(5) Uani 1 1 d . . . . .
H25A H 0.0880 0.3900 0.4123 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.2015 0.3454 0.3986 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.2116 0.4021 0.3840 0.039 Uiso 1 1 calc GR . . . .
O8A O 0.8390(2) 0.54827(8) 0.46090(4) 0.0290(4) Uani 1 1 d . . . . .
H8A H 0.8569 0.5416 0.4418 0.044 Uiso 1 1 calc GR . . . .
N1' N -0.1864(3) 0.46320(9) 0.36107(5) 0.0259(5) Uani 1 1 d . . . . .
H1'A H -0.1918 0.4785 0.3796 0.031 Uiso 1 1 calc R . . . .
H1'B H -0.2593 0.4402 0.3558 0.031 Uiso 1 1 calc R . . . .
C26A C 0.5931(4) 0.60250(11) 0.45726(6) 0.0306(6) Uani 1 1 d . . . . .
H26A H 0.6060 0.6081 0.4344 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.6498 0.6297 0.4689 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.4778 0.6032 0.4627 0.046 Uiso 1 1 calc GR . . . .
C8' C 0.1604(3) 0.50505(10) 0.28903(6) 0.0229(5) Uani 1 1 d . . . . .
C2A C 0.6313(3) 0.35416(10) 0.43075(6) 0.0246(5) Uani 1 1 d . . . . .
O10' O -0.0188(2) 0.52765(7) 0.40019(4) 0.0279(4) Uani 1 1 d . . . . .
O2' O -0.1693(2) 0.63084(7) 0.22130(4) 0.0254(4) Uani 1 1 d . . . . .
O5 O 0.9423(2) 0.63807(7) 0.56165(4) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.9744(3) 0.65931(10) 0.58714(6) 0.0225(5) Uani 1 1 d . . . . .
C4 C 1.1535(3) 0.65989(10) 0.59939(6) 0.0215(5) Uani 1 1 d . . . . .
C24 C 0.7314(3) 0.64145(10) 0.62412(6) 0.0257(5) Uani 1 1 d . . . . .
H24G H 0.7004 0.6148 0.6089 0.039 Uiso 1 1 calc GR . . . .
H24H H 0.6337 0.6568 0.6333 0.039 Uiso 1 1 calc GR . . . .
H24I H 0.7969 0.6261 0.6410 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.6531(3) 0.76353(10) 0.54113(6) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.5477 0.7679 0.5525 0.030 Uiso 1 1 calc R . . . .
C25 C 1.2645(3) 0.68064(11) 0.57186(6) 0.0264(5) Uani 1 1 d . . . . .
H25G H 1.2504 0.6591 0.5530 0.040 Uiso 1 1 calc GR . . . .
H25H H 1.3781 0.6795 0.5786 0.040 Uiso 1 1 calc GR . . . .
H25I H 1.2343 0.7161 0.5669 0.040 Uiso 1 1 calc GR . . . .
O1 O 0.9220(2) 0.75837(7) 0.56687(4) 0.0289(4) Uani 1 1 d . . . . .
C6 C 1.0551(3) 0.72186(10) 0.64367(6) 0.0250(5) Uani 1 1 d . . . . .
H6 H 1.0813 0.7401 0.6625 0.030 Uiso 1 1 calc R . . . .
C19 C 0.7799(3) 0.74433(10) 0.56498(6) 0.0242(5) Uani 1 1 d . . . . .
C5 C 1.1761(3) 0.69426(10) 0.62882(6) 0.0223(5) Uani 1 1 d . . . . .
C23 C 0.6311(4) 0.72154(11) 0.51495(7) 0.0336(6) Uani 1 1 d . . . . .
H23G H 0.7344 0.7160 0.5040 0.050 Uiso 1 1 calc GR . . . .
H23H H 0.5496 0.7330 0.4996 0.050 Uiso 1 1 calc GR . . . .
H23I H 0.5956 0.6894 0.5248 0.050 Uiso 1 1 calc GR . . . .
O4 O 1.3360(2) 0.69600(7) 0.63759(4) 0.0252(4) Uani 1 1 d . . . . .
C4' C 0.2459(3) 0.57875(10) 0.24796(6) 0.0232(5) Uani 1 1 d . . . . .
C6' C 0.1509(4) 0.65511(11) 0.28314(6) 0.0266(5) Uani 1 1 d . . . . .
H6' H 0.1762 0.6780 0.3000 0.032 Uiso 1 1 calc R . . . .
O3' O -0.1114(3) 0.69198(8) 0.27565(5) 0.0362(5) Uani 1 1 d . . . . .
C16 C 0.9030(4) 0.67326(12) 0.74417(7) 0.0330(6) Uani 1 1 d . . . . .
H16E H 0.8725 0.6561 0.7642 0.040 Uiso 1 1 calc R . . . .
H16F H 0.9515 0.7069 0.7496 0.040 Uiso 1 1 calc R . . . .
C5' C 0.2691(3) 0.62184(10) 0.27287(6) 0.0241(5) Uani 1 1 d . . . . .
O8 O 0.7017(2) 0.49811(8) 0.63081(4) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.6926 0.5083 0.6121 0.041 Uiso 1 1 calc GR . . . .
C17A C 0.6916(4) 0.40056(13) 0.53880(7) 0.0374(7) Uani 1 1 d . . . . .
H17A H 0.6254 0.3895 0.5208 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.7699 0.3736 0.5441 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.7495 0.4322 0.5332 0.056 Uiso 1 1 calc GR . . . .
C19A C 0.6116(4) 0.28308(12) 0.39510(7) 0.0329(6) Uani 1 1 d . . . . .
C23A C 0.7059(5) 0.26702(18) 0.33965(9) 0.0563(10) Uani 1 1 d . . . . .
H23A H 0.5953 0.2733 0.3322 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.7597 0.2426 0.3254 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.7663 0.2994 0.3398 0.085 Uiso 1 1 calc GR . . . .
C11 C 0.8583(3) 0.52827(10) 0.67564(5) 0.0214(5) Uani 1 1 d . U . . .
N1 N 0.7330(3) 0.51132(9) 0.69315(5) 0.0262(5) Uani 1 1 d . U . . .
H1A H 0.7221 0.5215 0.7129 0.031 Uiso 1 1 calc R . . . .
H1B H 0.6621 0.4901 0.6848 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9583(4) 0.45388(10) 0.64312(6) 0.0277(6) Uani 1 1 d . . . . .
H26G H 0.9061 0.4313 0.6587 0.042 Uiso 1 1 calc GR . . . .
H26H H 1.0708 0.4601 0.6494 0.042 Uiso 1 1 calc GR . . . .
H26I H 0.9562 0.4375 0.6222 0.042 Uiso 1 1 calc GR . . . .
O7 O 0.9364(2) 0.53272(7) 0.58840(4) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.9640(3) 0.54006(9) 0.61738(6) 0.0213(5) Uani 1 1 d . . . . .
C26' C 0.0283(4) 0.39305(11) 0.31539(6) 0.0315(6) Uani 1 1 d . . . . .
H26D H -0.0237 0.3738 0.3326 0.047 Uiso 1 1 calc GR . . . .
H26E H 0.1399 0.4013 0.3214 0.047 Uiso 1 1 calc GR . . . .
H26F H 0.0288 0.3722 0.2960 0.047 Uiso 1 1 calc GR . . . .
O6A O 0.2532(2) 0.46786(7) 0.50070(4) 0.0255(4) Uani 1 1 d . . . . .
C4A C 0.3298(3) 0.39656(10) 0.42844(6) 0.0233(5) Uani 1 1 d . . . . .
C13A C 0.3990(3) 0.48861(10) 0.49056(6) 0.0221(5) Uani 1 1 d . . . . .
O3A O 0.6599(3) 0.28677(9) 0.47010(5) 0.0408(5) Uani 1 1 d . . . . .
O6' O 0.3154(2) 0.54892(7) 0.32912(4) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.9648(3) 0.58603(10) 0.71887(6) 0.0230(5) Uani 1 1 d . . . . .
C21A C 0.6148(4) 0.19056(14) 0.37543(9) 0.0507(9) Uani 1 1 d . . . . .
H21A H 0.5056 0.1937 0.3659 0.061 Uiso 1 1 calc R . . . .
H21B H 0.6772 0.1659 0.3623 0.061 Uiso 1 1 calc R . . . .
C13 C 1.1031(3) 0.57999(10) 0.66302(6) 0.0200(5) Uani 1 1 d . . . . .
C7' C 0.2767(3) 0.52269(10) 0.26261(6) 0.0240(5) Uani 1 1 d . . . . .
H7'A H 0.2710 0.4974 0.2451 0.029 Uiso 1 1 calc R . . . .
H7'B H 0.3884 0.5217 0.2711 0.029 Uiso 1 1 calc R . . . .
C12A C 0.5089(3) 0.51269(10) 0.51441(6) 0.0214(5) Uani 1 1 d . . . . .
C11A C 0.6420(3) 0.54187(10) 0.50270(6) 0.0223(5) Uani 1 1 d . . . . .
O2 O 0.7155(2) 0.70679(7) 0.58454(4) 0.0244(4) Uani 1 1 d . . . . .
O6 O 1.2358(2) 0.60662(7) 0.67521(4) 0.0231(4) Uani 1 1 d . . . . .
C18A C 0.3379(4) 0.45691(11) 0.59292(6) 0.0297(6) Uani 1 1 d . . . . .
H18A H 0.4069 0.4740 0.6086 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.3020 0.4237 0.6013 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.2433 0.4785 0.5885 0.045 Uiso 1 1 calc GR . . . .
C7 C 1.2044(3) 0.60157(10) 0.60653(6) 0.0219(5) Uani 1 1 d . . . . .
H7A H 1.2057 0.5823 0.5863 0.026 Uiso 1 1 calc R . . . .
H7B H 1.3159 0.6013 0.6151 0.026 Uiso 1 1 calc R . . . .
C18' C 0.2736(4) 0.60337(13) 0.39699(7) 0.0356(7) Uani 1 1 d . . . . .
H18D H 0.2488 0.5913 0.4185 0.053 Uiso 1 1 calc GR . . . .
H18E H 0.3109 0.6391 0.3979 0.053 Uiso 1 1 calc GR . . . .
H18F H 0.3587 0.5818 0.3878 0.053 Uiso 1 1 calc GR . . . .
C21' C -0.1883(4) 0.73579(11) 0.16600(7) 0.0326(6) Uani 1 1 d . . . . .
H21C H -0.0756 0.7465 0.1614 0.039 Uiso 1 1 calc R . . . .
H21D H -0.2552 0.7443 0.1472 0.039 Uiso 1 1 calc R . . . .
C3' C 0.0742(3) 0.57977(10) 0.23268(6) 0.0227(5) Uani 1 1 d . . . . .
O10 O 0.8829(2) 0.56277(8) 0.73990(4) 0.0292(4) Uani 1 1 d . . . . .
C13' C 0.1773(3) 0.52070(10) 0.32065(6) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.8320(3) 0.68381(10) 0.60685(6) 0.0223(5) Uani 1 1 d . . . . .
O2A O 0.7136(2) 0.31912(8) 0.40837(4) 0.0295(4) Uani 1 1 d . . . . .
C8 C 1.0928(3) 0.57339(10) 0.62993(6) 0.0208(5) Uani 1 1 d . . . . .
C6A C 0.4154(3) 0.33517(11) 0.47426(6) 0.0265(6) Uani 1 1 d . . . . .
H6A H 0.3909 0.3217 0.4946 0.032 Uiso 1 1 calc R . . . .
O1' O 0.0554(3) 0.67432(8) 0.20401(5) 0.0319(4) Uani 1 1 d . . . . .
C20' C -0.1923(4) 0.67670(11) 0.17142(6) 0.0275(6) Uani 1 1 d . . . . .
H20' H -0.3065 0.6658 0.1755 0.033 Uiso 1 1 calc R . . . .
C27A C 0.1082(4) 0.35136(12) 0.50167(6) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.1144 0.3138 0.5005 0.049 Uiso 1 1 calc GR . . . .
H27B H -0.0019 0.3616 0.5075 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.1847 0.3639 0.5177 0.049 Uiso 1 1 calc GR . . . .
C7A C 0.3142(3) 0.45735(10) 0.43477(6) 0.0225(5) Uani 1 1 d . . . . .
H7AA H 0.3253 0.4750 0.4141 0.027 Uiso 1 1 calc R . . . .
H7AB H 0.2029 0.4641 0.4425 0.027 Uiso 1 1 calc R . . . .
C3A C 0.4970(3) 0.38471(10) 0.41263(6) 0.0225(5) Uani 1 1 d . . . . .
C2' C -0.0683(3) 0.61151(10) 0.24762(6) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.5630(4) 0.84528(12) 0.51101(7) 0.0367(7) Uani 1 1 d . . . . .
H22G H 0.5191 0.8242 0.4938 0.055 Uiso 1 1 calc GR . . . .
H22H H 0.6022 0.8779 0.5024 0.055 Uiso 1 1 calc GR . . . .
H22I H 0.4779 0.8520 0.5267 0.055 Uiso 1 1 calc GR . . . .
O115 O 0.4196(3) 0.28098(9) 0.55077(6) 0.0427(5) Uani 1 1 d . . . . .
H115 H 0.3531 0.2580 0.5460 0.064 Uiso 1 1 calc GR . . . .
O1A O 0.4640(3) 0.28356(8) 0.40006(5) 0.0368(5) Uani 1 1 d . . . . .
C14A C 0.5047(3) 0.50001(10) 0.54914(6) 0.0225(5) Uani 1 1 d . . . . .
C15' C 0.1176(4) 0.60002(11) 0.37594(6) 0.0273(6) Uani 1 1 d . . . . .
H15' H 0.1462 0.6101 0.3537 0.033 Uiso 1 1 calc R . . . .
O3 O 0.7863(2) 0.75620(8) 0.64216(5) 0.0313(4) Uani 1 1 d . . . . .
O10A O 0.5768(2) 0.52865(7) 0.56884(4) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.9807(3) 0.56264(10) 0.68642(6) 0.0215(5) Uani 1 1 d . . . . .
C19' C -0.0872(3) 0.66196(10) 0.20009(6) 0.0259(5) Uani 1 1 d . . . . .
C8A C 0.4324(3) 0.48315(10) 0.45811(6) 0.0219(5) Uani 1 1 d . . . . .
C15 C 1.0328(3) 0.63993(11) 0.72695(6) 0.0267(5) Uani 1 1 d . . . . .
H15 H 1.0649 0.6575 0.7068 0.032 Uiso 1 1 calc R . . . .
C16' C -0.0171(4) 0.63727(12) 0.38847(7) 0.0330(6) Uani 1 1 d . . . . .
H16C H -0.0410 0.6287 0.4109 0.040 Uiso 1 1 calc R . . . .
H16D H 0.0246 0.6729 0.3878 0.040 Uiso 1 1 calc R . . . .
C1' C -0.0123(3) 0.65710(11) 0.26946(6) 0.0264(5) Uani 1 1 d . . . . .
C5A C 0.3037(3) 0.36633(10) 0.45960(6) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.7045(4) 0.81656(11) 0.52708(6) 0.0283(6) Uani 1 1 d . . . . .
H21E H 0.7487 0.8382 0.5443 0.034 Uiso 1 1 calc R . . . .
H21F H 0.7917 0.8111 0.5113 0.034 Uiso 1 1 calc R . . . .
C27 C 1.3797(4) 0.72536(11) 0.66600(6) 0.0301(6) Uani 1 1 d . . . . .
H27G H 1.3450 0.7611 0.6634 0.045 Uiso 1 1 calc GR . . . .
H27H H 1.4973 0.7242 0.6690 0.045 Uiso 1 1 calc GR . . . .
H27I H 1.3261 0.7104 0.6845 0.045 Uiso 1 1 calc GR . . . .
C1 C 0.8875(3) 0.72439(10) 0.63187(6) 0.0247(5) Uani 1 1 d . . . . .
C1A C 0.5707(3) 0.32202(11) 0.45964(6) 0.0280(6) Uani 1 1 d . . . . .
C9' C 0.0220(3) 0.47172(10) 0.28130(6) 0.0231(5) Uani 1 1 d . . . . .
C20A C 0.7004(4) 0.24433(13) 0.37388(8) 0.0425(8) Uani 1 1 d . . . . .
H20A H 0.8140 0.2405 0.3818 0.051 Uiso 1 1 calc R . . . .
O4' O 0.4276(2) 0.62339(8) 0.28256(4) 0.0282(4) Uani 1 1 d . . . . .
C11' C -0.0663(3) 0.47501(10) 0.34076(6) 0.0234(5) Uani 1 1 d . . . . .
C12' C 0.0583(3) 0.51126(10) 0.34643(6) 0.0231(5) Uani 1 1 d . . . . .
C15A C 0.4354(3) 0.44823(10) 0.56174(6) 0.0242(5) Uani 1 1 d . . . . .
H15A H 0.3624 0.4330 0.5453 0.029 Uiso 1 1 calc R . . . .
C10 C 0.8648(3) 0.50655(10) 0.64156(6) 0.0216(5) Uani 1 1 d . . . . .
C28A C 0.1419(4) 0.50137(12) 0.51818(7) 0.0343(6) Uani 1 1 d . . . . .
H28A H 0.0754 0.5208 0.5031 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.2041 0.5253 0.5314 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.0716 0.4804 0.5317 0.052 Uiso 1 1 calc GR . . . .
C28' C 0.4572(4) 0.51683(12) 0.33589(7) 0.0338(6) Uani 1 1 d . . . . .
H28D H 0.4762 0.4934 0.3181 0.051 Uiso 1 1 calc GR . . . .
H28E H 0.4377 0.4969 0.3552 0.051 Uiso 1 1 calc GR . . . .
H28F H 0.5523 0.5388 0.3389 0.051 Uiso 1 1 calc GR . . . .
C17' C -0.1763(4) 0.63448(13) 0.36904(7) 0.0387(7) Uani 1 1 d . . . . .
H17D H -0.1524 0.6400 0.3465 0.058 Uiso 1 1 calc GR . . . .
H17E H -0.2512 0.6611 0.3765 0.058 Uiso 1 1 calc GR . . . .
H17F H -0.2259 0.6006 0.3718 0.058 Uiso 1 1 calc GR . . . .
C116 C 0.5721(5) 0.25793(13) 0.55868(9) 0.0461(8) Uani 1 1 d . . . . .
H11A H 0.6407 0.2565 0.5397 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.5541 0.2230 0.5666 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.6259 0.2785 0.5751 0.069 Uiso 1 1 calc GR . . . .
C28 C 1.3830(3) 0.57520(12) 0.67747(6) 0.0288(6) Uani 1 1 d . . . . .
H28G H 1.4105 0.5616 0.6565 0.043 Uiso 1 1 calc GR . . . .
H28H H 1.3643 0.5466 0.6921 0.043 Uiso 1 1 calc GR . . . .
H28I H 1.4726 0.5964 0.6853 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.7475(4) 0.68257(14) 0.72426(8) 0.0433(8) Uani 1 1 d . . . . .
H17G H 0.7772 0.6971 0.7036 0.065 Uiso 1 1 calc GR . . . .
H17H H 0.6764 0.7066 0.7355 0.065 Uiso 1 1 calc GR . . . .
H17I H 0.6908 0.6499 0.7211 0.065 Uiso 1 1 calc GR . . . .
C25' C 0.3725(3) 0.58652(11) 0.22036(6) 0.0272(6) Uani 1 1 d . . . . .
H25D H 0.3535 0.6197 0.2101 0.041 Uiso 1 1 calc GR . . . .
H25E H 0.3602 0.5589 0.2047 0.041 Uiso 1 1 calc GR . . . .
H25F H 0.4824 0.5857 0.2291 0.041 Uiso 1 1 calc GR . . . .
C22' C -0.2515(5) 0.76631(14) 0.19489(8) 0.0484(9) Uani 1 1 d . . . . .
H22D H -0.2643 0.8025 0.1891 0.073 Uiso 1 1 calc GR . . . .
H22E H -0.1739 0.7634 0.2124 0.073 Uiso 1 1 calc GR . . . .
H22F H -0.3563 0.7523 0.2015 0.073 Uiso 1 1 calc GR . . . .
C24A C 0.7646(3) 0.39162(11) 0.44277(6) 0.0280(6) Uani 1 1 d . . . . .
H24A H 0.8556 0.3718 0.4513 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.7198 0.4137 0.4594 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.8025 0.4129 0.4251 0.042 Uiso 1 1 calc GR . . . .
C16A C 0.5805(4) 0.41080(11) 0.56787(6) 0.0280(6) Uani 1 1 d . . . . .
H16A H 0.6477 0.4251 0.5852 0.034 Uiso 1 1 calc R . . . .
H16B H 0.5366 0.3775 0.5753 0.034 Uiso 1 1 calc R . . . .
C18 C 1.1868(4) 0.63278(13) 0.74815(7) 0.0354(7) Uani 1 1 d . . . . .
H18G H 1.2391 0.6662 0.7514 0.053 Uiso 1 1 calc GR . . . .
H18H H 1.2626 0.6094 0.7376 0.053 Uiso 1 1 calc GR . . . .
H18I H 1.1551 0.6183 0.7687 0.053 Uiso 1 1 calc GR . . . .
C23' C -0.1267(4) 0.64742(12) 0.14182(7) 0.0353(7) Uani 1 1 d . . . . .
H23D H -0.1975 0.6541 0.1236 0.053 Uiso 1 1 calc GR . . . .
H23E H -0.1245 0.6105 0.1463 0.053 Uiso 1 1 calc GR . . . .
H23F H -0.0169 0.6593 0.1370 0.053 Uiso 1 1 calc GR . . . .
C10' C -0.0686(3) 0.44436(10) 0.30918(6) 0.0248(5) Uani 1 1 d . . . . .
C27' C 0.4723(4) 0.66265(12) 0.30595(7) 0.0361(7) Uani 1 1 d . . . . .
H27D H 0.4469 0.6968 0.2975 0.054 Uiso 1 1 calc GR . . . .
H27E H 0.5886 0.6604 0.3104 0.054 Uiso 1 1 calc GR . . . .
H27F H 0.4114 0.6570 0.3256 0.054 Uiso 1 1 calc GR . . . .
C22A C 0.5974(5) 0.16814(14) 0.40942(10) 0.0552(10) Uani 1 1 d . . . . .
H22A H 0.5479 0.1340 0.4083 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.5288 0.1909 0.4222 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.7046 0.1655 0.4193 0.083 Uiso 1 1 calc GR . . . .
H1AA H 0.838(4) 0.5812(12) 0.5109(7) 0.027(8) Uiso 1 1 d . . . . .
H1AB H 0.740(6) 0.5623(17) 0.5426(11) 0.069(13) Uiso 1 1 d . . . . .


_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
O5A C3A 1.216(3) . ?
O8' H8' 0.8200 . ?
O8' C10' 1.403(3) . ?
O5' C3' 1.215(3) . ?
N1A C11A 1.319(3) . ?
N1A H1AA 0.89(3) . ?
N1A H1AB 0.91(4) . ?
O7' C9' 1.241(3) . ?
C9A O7A 1.239(3) . ?
C9A C10A 1.526(3) . ?
C9A C8A 1.437(4) . ?
C14' O10' 1.243(3) . ?
C14' C15' 1.514(4) . ?
C14' C12' 1.473(3) . ?
O4A C27A 1.439(3) . ?
O4A C5A 1.340(3) . ?
C10A O8A 1.415(3) . ?
C10A C26A 1.539(4) . ?
C10A C11A 1.520(3) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C24' C2' 1.528(4) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25A C4A 1.545(3) . ?
O8A H8A 0.8200 . ?
N1' H1'A 0.8600 . ?
N1' H1'B 0.8600 . ?
N1' C11' 1.319(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C8' C7' 1.510(3) . ?
C8' C13' 1.373(3) . ?
C8' C9' 1.442(4) . ?
C2A O2A 1.448(3) . ?
C2A C3A 1.532(4) . ?
C2A C1A 1.528(4) . ?
C2A C24A 1.524(4) . ?
O2' C2' 1.447(3) . ?
O2' C19' 1.356(3) . ?
O5 C3 1.212(3) . ?
C3 C4 1.535(4) . ?
C3 C2 1.543(4) . ?
C4 C25 1.543(3) . ?
C4 C5 1.510(3) . ?
C4 C7 1.571(3) . ?
C24 H24G 0.9600 . ?
C24 H24H 0.9600 . ?
C24 H24I 0.9600 . ?
C24 C2 1.529(4) . ?
C20 H20 0.9800 . ?
C20 C19 1.504(4) . ?
C20 C23 1.532(4) . ?
C20 C21 1.529(4) . ?
C25 H25G 0.9600 . ?
C25 H25H 0.9600 . ?
C25 H25I 0.9600 . ?
O1 C19 1.207(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.353(4) . ?
C6 C1 1.442(4) . ?
C19 O2 1.356(3) . ?
C5 O4 1.344(3) . ?
C23 H23G 0.9600 . ?
C23 H23H 0.9600 . ?
C23 H23I 0.9600 . ?
O4 C27 1.436(3) . ?
C4' C5' 1.517(3) . ?
C4' C7' 1.572(4) . ?
C4' C3' 1.526(4) . ?
C4' C25' 1.545(4) . ?
C6' H6' 0.9300 . ?
C6' C5' 1.347(4) . ?
C6' C1' 1.437(4) . ?
O3' C1' 1.225(3) . ?
C16 H16E 0.9700 . ?
C16 H16F 0.9700 . ?
C16 C15 1.527(4) . ?
C16 C17 1.522(4) . ?
C5' O4' 1.344(3) . ?
O8 H8 0.8200 . ?
O8 C10 1.409(3) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17A C16A 1.522(4) . ?
C19A O2A 1.351(3) . ?
C19A O1A 1.212(4) . ?
C19A C20A 1.503(4) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23A C20A 1.528(5) . ?
C11 N1 1.318(3) . ?
C11 C12 1.396(4) . ?
C11 C10 1.514(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C26 H26G 0.9600 . ?
C26 H26H 0.9600 . ?
C26 H26I 0.9600 . ?
C26 C10 1.543(4) . ?
O7 C9 1.232(3) . ?
C9 C8 1.441(4) . ?
C9 C10 1.540(3) . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C26' C10' 1.547(4) . ?
O6A C13A 1.359(3) . ?
O6A C28A 1.436(3) . ?
C4A C7A 1.577(3) . ?
C4A C3A 1.533(4) . ?
C4A C5A 1.515(3) . ?
C13A C12A 1.462(3) . ?
C13A C8A 1.375(3) . ?
O3A C1A 1.231(3) . ?
O6' C13' 1.374(3) . ?
O6' C28' 1.437(3) . ?
C14 O10 1.243(3) . ?
C14 C12 1.473(3) . ?
C14 C15 1.518(4) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C20A 1.537(5) . ?
C21A C22A 1.523(6) . ?
C13 O6 1.366(3) . ?
C13 C8 1.380(3) . ?
C13 C12 1.453(3) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C12A C11A 1.396(4) . ?
C12A C14A 1.471(3) . ?
O2 C2 1.442(3) . ?
O6 C28 1.439(3) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A C15A 1.527(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C18' C15' 1.535(4) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C21' C20' 1.524(4) . ?
C21' C22' 1.513(4) . ?
C3' C2' 1.538(4) . ?
C13' C12' 1.455(3) . ?
C2 C1 1.530(4) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.347(4) . ?
C6A C1A 1.434(4) . ?
O1' C19' 1.207(3) . ?
C20' H20' 0.9800 . ?
C20' C19' 1.506(4) . ?
C20' C23' 1.527(4) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.509(3) . ?
C2' C1' 1.540(4) . ?
C22 H22G 0.9600 . ?
C22 H22H 0.9600 . ?
C22 H22I 0.9600 . ?
C22 C21 1.512(4) . ?
O115 H115 0.8200 . ?
O115 C116 1.406(4) . ?
C14A O10A 1.239(3) . ?
C14A C15A 1.526(4) . ?
C15' H15' 0.9800 . ?
C15' C16' 1.535(4) . ?
O3 C1 1.228(3) . ?
C15 H15 0.9800 . ?
C15 C18 1.534(4) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C16' C17' 1.520(4) . ?
C21 H21E 0.9700 . ?
C21 H21F 0.9700 . ?
C27 H27G 0.9600 . ?
C27 H27H 0.9600 . ?
C27 H27I 0.9600 . ?
C9' C10' 1.533(3) . ?
C20A H20A 0.9800 . ?
O4' C27' 1.438(3) . ?
C11' C12' 1.387(4) . ?
C11' C10' 1.521(3) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.534(4) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C28 H28G 0.9600 . ?
C28 H28H 0.9600 . ?
C28 H28I 0.9600 . ?
C17 H17G 0.9600 . ?
C17 H17H 0.9600 . ?
C17 H17I 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C18 H18G 0.9600 . ?
C18 H18H 0.9600 . ?
C18 H18I 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?

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
C10' O8' H8' 109.5 . . ?
C11A N1A H1AA 118(2) . . ?
C11A N1A H1AB 116(3) . . ?
H1AA N1A H1AB 126(4) . . ?
O7A C9A C10A 116.9(2) . . ?
O7A C9A C8A 123.7(2) . . ?
C8A C9A C10A 118.9(2) . . ?
O10' C14' C15' 118.4(2) . . ?
O10' C14' C12' 119.1(2) . . ?
C12' C14' C15' 122.2(2) . . ?
C5A O4A C27A 117.8(2) . . ?
C9A C10A C26A 106.1(2) . . ?
O8A C10A C9A 111.5(2) . . ?
O8A C10A C26A 110.5(2) . . ?
O8A C10A C11A 106.7(2) . . ?
C11A C10A C9A 114.7(2) . . ?
C11A C10A C26A 107.3(2) . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C2' C24' H24D 109.5 . . ?
C2' C24' H24E 109.5 . . ?
C2' C24' H24F 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C4A C25A H25A 109.5 . . ?
C4A C25A H25B 109.5 . . ?
C4A C25A H25C 109.5 . . ?
C10A O8A H8A 109.5 . . ?
H1'A N1' H1'B 120.0 . . ?
C11' N1' H1'A 120.0 . . ?
C11' N1' H1'B 120.0 . . ?
C10A C26A H26A 109.5 . . ?
C10A C26A H26B 109.5 . . ?
C10A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C13' C8' C7' 122.7(2) . . ?
C13' C8' C9' 117.3(2) . . ?
C9' C8' C7' 120.0(2) . . ?
O2A C2A C3A 109.14(19) . . ?
O2A C2A C1A 108.4(2) . . ?
O2A C2A C24A 105.6(2) . . ?
C1A C2A C3A 115.3(2) . . ?
C24A C2A C3A 110.0(2) . . ?
C24A C2A C1A 108.0(2) . . ?
C19' O2' C2' 114.1(2) . . ?
O5 C3 C4 119.5(2) . . ?
O5 C3 C2 118.6(2) . . ?
C4 C3 C2 121.8(2) . . ?
C3 C4 C25 108.1(2) . . ?
C3 C4 C7 107.5(2) . . ?
C25 C4 C7 108.1(2) . . ?
C5 C4 C3 112.7(2) . . ?
C5 C4 C25 108.9(2) . . ?
C5 C4 C7 111.51(19) . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
C2 C24 H24G 109.5 . . ?
C2 C24 H24H 109.5 . . ?
C2 C24 H24I 109.5 . . ?
C19 C20 H20 108.5 . . ?
C19 C20 C23 108.3(2) . . ?
C19 C20 C21 110.6(2) . . ?
C23 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C21 C20 C23 112.4(2) . . ?
C4 C25 H25G 109.5 . . ?
C4 C25 H25H 109.5 . . ?
C4 C25 H25I 109.5 . . ?
H25G C25 H25H 109.5 . . ?
H25G C25 H25I 109.5 . . ?
H25H C25 H25I 109.5 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C1 123.4(2) . . ?
C1 C6 H6 118.3 . . ?
O1 C19 C20 126.5(2) . . ?
O1 C19 O2 122.4(2) . . ?
O2 C19 C20 111.0(2) . . ?
C6 C5 C4 125.4(2) . . ?
O4 C5 C4 110.7(2) . . ?
O4 C5 C6 123.8(2) . . ?
C20 C23 H23G 109.5 . . ?
C20 C23 H23H 109.5 . . ?
C20 C23 H23I 109.5 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 109.5 . . ?
C5 O4 C27 118.3(2) . . ?
C5' C4' C7' 112.2(2) . . ?
C5' C4' C3' 112.4(2) . . ?
C5' C4' C25' 109.0(2) . . ?
C3' C4' C7' 108.6(2) . . ?
C3' C4' C25' 107.2(2) . . ?
C25' C4' C7' 107.2(2) . . ?
C5' C6' H6' 118.3 . . ?
C5' C6' C1' 123.4(2) . . ?
C1' C6' H6' 118.3 . . ?
H16E C16 H16F 107.7 . . ?
C15 C16 H16E 108.8 . . ?
C15 C16 H16F 108.8 . . ?
C17 C16 H16E 108.8 . . ?
C17 C16 H16F 108.8 . . ?
C17 C16 C15 113.8(2) . . ?
C6' C5' C4' 125.6(2) . . ?
O4' C5' C4' 110.0(2) . . ?
O4' C5' C6' 124.4(2) . . ?
C10 O8 H8 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
O2A C19A C20A 113.1(3) . . ?
O1A C19A O2A 121.7(3) . . ?
O1A C19A C20A 125.2(3) . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
N1 C11 C12 125.2(2) . . ?
N1 C11 C10 114.7(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 N1 H1A 120.0 . . ?
C11 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C10 C26 H26G 109.5 . . ?
C10 C26 H26H 109.5 . . ?
C10 C26 H26I 109.5 . . ?
O7 C9 C8 124.8(2) . . ?
O7 C9 C10 116.8(2) . . ?
C8 C9 C10 118.1(2) . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C10' C26' H26D 109.5 . . ?
C10' C26' H26E 109.5 . . ?
C10' C26' H26F 109.5 . . ?
C13A O6A C28A 117.9(2) . . ?
C25A C4A C7A 106.7(2) . . ?
C3A C4A C25A 106.97(19) . . ?
C3A C4A C7A 109.6(2) . . ?
C5A C4A C25A 110.4(2) . . ?
C5A C4A C7A 110.36(19) . . ?
C5A C4A C3A 112.6(2) . . ?
O6A C13A C12A 118.9(2) . . ?
O6A C13A C8A 115.6(2) . . ?
C8A C13A C12A 125.5(2) . . ?
C13' O6' C28' 113.6(2) . . ?
O10 C14 C12 119.3(2) . . ?
O10 C14 C15 118.1(2) . . ?
C12 C14 C15 122.3(2) . . ?
H21A C21A H21B 107.6 . . ?
C20A C21A H21A 108.6 . . ?
C20A C21A H21B 108.6 . . ?
C22A C21A H21A 108.6 . . ?
C22A C21A H21B 108.6 . . ?
C22A C21A C20A 114.5(3) . . ?
O6 C13 C8 118.3(2) . . ?
O6 C13 C12 116.2(2) . . ?
C8 C13 C12 125.5(2) . . ?
C8' C7' C4' 116.8(2) . . ?
C8' C7' H7'A 108.1 . . ?
C8' C7' H7'B 108.1 . . ?
C4' C7' H7'A 108.1 . . ?
C4' C7' H7'B 108.1 . . ?
H7'A C7' H7'B 107.3 . . ?
C13A C12A C14A 123.4(2) . . ?
C11A C12A C13A 117.4(2) . . ?
C11A C12A C14A 118.2(2) . . ?
N1A C11A C10A 114.6(2) . . ?
N1A C11A C12A 125.1(2) . . ?
C12A C11A C10A 120.3(2) . . ?
C19 O2 C2 114.6(2) . . ?
C13 O6 C28 113.44(19) . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
C4 C7 H7A 108.6 . . ?
C4 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C4 114.5(2) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C15' C18' H18D 109.5 . . ?
C15' C18' H18E 109.5 . . ?
C15' C18' H18F 109.5 . . ?
H21C C21' H21D 107.8 . . ?
C20' C21' H21C 109.1 . . ?
C20' C21' H21D 109.1 . . ?
C22' C21' H21C 109.1 . . ?
C22' C21' H21D 109.1 . . ?
C22' C21' C20' 112.7(3) . . ?
O5' C3' C4' 119.3(2) . . ?
O5' C3' C2' 119.0(2) . . ?
C4' C3' C2' 121.7(2) . . ?
C8' C13' O6' 118.4(2) . . ?
C8' C13' C12' 125.6(2) . . ?
O6' C13' C12' 116.0(2) . . ?
C24 C2 C3 111.0(2) . . ?
C24 C2 C1 108.6(2) . . ?
O2 C2 C3 108.35(19) . . ?
O2 C2 C24 103.7(2) . . ?
O2 C2 C1 110.4(2) . . ?
C1 C2 C3 114.3(2) . . ?
C19A O2A C2A 113.5(2) . . ?
C9 C8 C7 119.0(2) . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 C7 122.8(2) . . ?
C5A C6A H6A 118.8 . . ?
C5A C6A C1A 122.5(2) . . ?
C1A C6A H6A 118.8 . . ?
C21' C20' H20' 109.0 . . ?
C21' C20' C23' 111.0(2) . . ?
C19' C20' C21' 110.5(2) . . ?
C19' C20' H20' 109.0 . . ?
C19' C20' C23' 108.1(2) . . ?
C23' C20' H20' 109.0 . . ?
O4A C27A H27A 109.5 . . ?
O4A C27A H27B 109.5 . . ?
O4A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C4A C7A H7AA 107.6 . . ?
C4A C7A H7AB 107.6 . . ?
H7AA C7A H7AB 107.0 . . ?
C8A C7A C4A 118.9(2) . . ?
C8A C7A H7AA 107.6 . . ?
C8A C7A H7AB 107.6 . . ?
O5A C3A C2A 119.1(2) . . ?
O5A C3A C4A 119.6(2) . . ?
C2A C3A C4A 121.2(2) . . ?
C24' C2' C3' 111.8(2) . . ?
C24' C2' C1' 107.4(2) . . ?
O2' C2' C24' 104.9(2) . . ?
O2' C2' C3' 107.52(19) . . ?
O2' C2' C1' 110.5(2) . . ?
C3' C2' C1' 114.3(2) . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
C116 O115 H115 109.5 . . ?
C12A C14A C15A 122.1(2) . . ?
O10A C14A C12A 120.0(2) . . ?
O10A C14A C15A 117.3(2) . . ?
C14' C15' C18' 109.8(2) . . ?
C14' C15' H15' 108.7 . . ?
C14' C15' C16' 109.8(2) . . ?
C18' C15' H15' 108.7 . . ?
C16' C15' C18' 111.0(2) . . ?
C16' C15' H15' 108.7 . . ?
C11 C12 C14 118.8(2) . . ?
C11 C12 C13 117.6(2) . . ?
C13 C12 C14 122.8(2) . . ?
O2' C19' C20' 112.2(2) . . ?
O1' C19' O2' 122.3(2) . . ?
O1' C19' C20' 125.5(3) . . ?
C9A C8A C7A 118.8(2) . . ?
C13A C8A C9A 117.9(2) . . ?
C13A C8A C7A 122.9(2) . . ?
C16 C15 H15 108.9 . . ?
C16 C15 C18 111.0(2) . . ?
C14 C15 C16 110.9(2) . . ?
C14 C15 H15 108.9 . . ?
C14 C15 C18 108.2(2) . . ?
C18 C15 H15 108.9 . . ?
C15' C16' H16C 108.9 . . ?
C15' C16' H16D 108.9 . . ?
H16C C16' H16D 107.7 . . ?
C17' C16' C15' 113.2(2) . . ?
C17' C16' H16C 108.9 . . ?
C17' C16' H16D 108.9 . . ?
C6' C1' C2' 118.3(2) . . ?
O3' C1' C6' 123.0(2) . . ?
O3' C1' C2' 118.6(2) . . ?
O4A C5A C4A 110.5(2) . . ?
O4A C5A C6A 123.4(2) . . ?
C6A C5A C4A 126.1(2) . . ?
C20 C21 H21E 109.0 . . ?
C20 C21 H21F 109.0 . . ?
C22 C21 C20 112.9(2) . . ?
C22 C21 H21E 109.0 . . ?
C22 C21 H21F 109.0 . . ?
H21E C21 H21F 107.8 . . ?
O4 C27 H27G 109.5 . . ?
O4 C27 H27H 109.5 . . ?
O4 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C6 C1 C2 118.3(2) . . ?
O3 C1 C6 122.6(2) . . ?
O3 C1 C2 119.0(2) . . ?
O3A C1A C2A 118.5(2) . . ?
O3A C1A C6A 122.5(3) . . ?
C6A C1A C2A 119.0(2) . . ?
O7' C9' C8' 124.4(2) . . ?
O7' C9' C10' 117.1(2) . . ?
C8' C9' C10' 118.2(2) . . ?
C19A C20A C23A 107.7(3) . . ?
C19A C20A C21A 110.3(3) . . ?
C19A C20A H20A 108.6 . . ?
C23A C20A C21A 112.9(3) . . ?
C23A C20A H20A 108.6 . . ?
C21A C20A H20A 108.6 . . ?
C5' O4' C27' 117.5(2) . . ?
N1' C11' C12' 125.5(2) . . ?
N1' C11' C10' 114.8(2) . . ?
C12' C11' C10' 119.7(2) . . ?
C13' C12' C14' 121.6(2) . . ?
C11' C12' C14' 119.9(2) . . ?
C11' C12' C13' 117.9(2) . . ?
C18A C15A H15A 109.2 . . ?
C18A C15A C16A 110.3(2) . . ?
C14A C15A C18A 110.6(2) . . ?
C14A C15A H15A 109.2 . . ?
C14A C15A C16A 108.3(2) . . ?
C16A C15A H15A 109.2 . . ?
O8 C10 C11 108.4(2) . . ?
O8 C10 C26 109.9(2) . . ?
O8 C10 C9 111.63(19) . . ?
C11 C10 C26 107.3(2) . . ?
C11 C10 C9 114.7(2) . . ?
C9 C10 C26 104.7(2) . . ?
O6A C28A H28A 109.5 . . ?
O6A C28A H28B 109.5 . . ?
O6A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O6' C28' H28D 109.5 . . ?
O6' C28' H28E 109.5 . . ?
O6' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O115 C116 H11A 109.5 . . ?
O115 C116 H11B 109.5 . . ?
O115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O6 C28 H28G 109.5 . . ?
O6 C28 H28H 109.5 . . ?
O6 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C16 C17 H17G 109.5 . . ?
C16 C17 H17H 109.5 . . ?
C16 C17 H17I 109.5 . . ?
H17G C17 H17H 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
C4' C25' H25D 109.5 . . ?
C4' C25' H25E 109.5 . . ?
C4' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C2A C24A H24A 109.5 . . ?
C2A C24A H24B 109.5 . . ?
C2A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C17A C16A C15A 115.3(2) . . ?
C17A C16A H16A 108.4 . . ?
C17A C16A H16B 108.4 . . ?
C15A C16A H16A 108.4 . . ?
C15A C16A H16B 108.4 . . ?
H16A C16A H16B 107.5 . . ?
C15 C18 H18G 109.5 . . ?
C15 C18 H18H 109.5 . . ?
C15 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C20' C23' H23D 109.5 . . ?
C20' C23' H23E 109.5 . . ?
C20' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
O8' C10' C26' 110.2(2) . . ?
O8' C10' C9' 112.4(2) . . ?
O8' C10' C11' 108.1(2) . . ?
C9' C10' C26' 105.5(2) . . ?
C11' C10' C26' 106.6(2) . . ?
C11' C10' C9' 113.9(2) . . ?
O4' C27' H27D 109.5 . . ?
O4' C27' H27E 109.5 . . ?
O4' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 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
O5' C3' C2' C24' 79.8(3) . . . . ?
O5' C3' C2' O2' -34.9(3) . . . . ?
O5' C3' C2' C1' -157.9(2) . . . . ?
O7' C9' C10' O8' -32.2(3) . . . . ?
O7' C9' C10' C26' 87.9(3) . . . . ?
O7' C9' C10' C11' -155.5(2) . . . . ?
C9A C10A C11A N1A 160.5(2) . . . . ?
C9A C10A C11A C12A -19.8(3) . . . . ?
C14' C15' C16' C17' -56.8(3) . . . . ?
O7A C9A C10A O8A -41.0(3) . . . . ?
O7A C9A C10A C26A 79.2(3) . . . . ?
O7A C9A C10A C11A -162.5(2) . . . . ?
O7A C9A C8A C13A 176.1(2) . . . . ?
O7A C9A C8A C7A -10.9(4) . . . . ?
C10A C9A C8A C13A -12.5(3) . . . . ?
C10A C9A C8A C7A 160.5(2) . . . . ?
C24' C2' C1' C6' 102.9(3) . . . . ?
C24' C2' C1' O3' -73.6(3) . . . . ?
C25A C4A C7A C8A -179.3(2) . . . . ?
C25A C4A C3A O5A 48.0(3) . . . . ?
C25A C4A C3A C2A -132.7(2) . . . . ?
C25A C4A C5A O4A -53.8(3) . . . . ?
C25A C4A C5A C6A 124.4(3) . . . . ?
O8A C10A C11A N1A 36.5(3) . . . . ?
O8A C10A C11A C12A -143.8(2) . . . . ?
N1' C11' C12' C14' -6.6(4) . . . . ?
N1' C11' C12' C13' -177.7(2) . . . . ?
N1' C11' C10' O8' 31.4(3) . . . . ?
N1' C11' C10' C26' -87.0(3) . . . . ?
N1' C11' C10' C9' 157.0(2) . . . . ?
C26A C10A C11A N1A -82.0(3) . . . . ?
C26A C10A C11A C12A 97.8(3) . . . . ?
C8' C13' C12' C14' -157.3(3) . . . . ?
C8' C13' C12' C11' 13.6(4) . . . . ?
C8' C9' C10' O8' 153.9(2) . . . . ?
C8' C9' C10' C26' -86.0(3) . . . . ?
C8' C9' C10' C11' 30.5(3) . . . . ?
O10' C14' C15' C18' 74.7(3) . . . . ?
O10' C14' C15' C16' -47.6(3) . . . . ?
O10' C14' C12' C13' -162.0(2) . . . . ?
O10' C14' C12' C11' 27.3(4) . . . . ?
O2' C2' C1' C6' -143.2(2) . . . . ?
O2' C2' C1' O3' 40.3(3) . . . . ?
O5 C3 C4 C25 51.5(3) . . . . ?
O5 C3 C4 C5 171.9(2) . . . . ?
O5 C3 C4 C7 -64.9(3) . . . . ?
O5 C3 C2 C24 76.2(3) . . . . ?
O5 C3 C2 O2 -37.1(3) . . . . ?
O5 C3 C2 C1 -160.7(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 O4 -176.5(2) . . . . ?
C3 C4 C7 C8 -56.1(3) . . . . ?
C3 C2 C1 C6 -23.4(3) . . . . ?
C3 C2 C1 O3 159.8(2) . . . . ?
C4 C3 C2 C24 -102.1(3) . . . . ?
C4 C3 C2 O2 144.6(2) . . . . ?
C4 C3 C2 C1 21.0(3) . . . . ?
C4 C5 O4 C27 -177.6(2) . . . . ?
C4 C7 C8 C9 97.2(3) . . . . ?
C4 C7 C8 C13 -79.6(3) . . . . ?
C24 C2 C1 C6 101.1(3) . . . . ?
C24 C2 C1 O3 -75.7(3) . . . . ?
C20 C19 O2 C2 176.3(2) . . . . ?
C25 C4 C5 C6 120.4(3) . . . . ?
C25 C4 C5 O4 -56.6(3) . . . . ?
C25 C4 C7 C8 -172.5(2) . . . . ?
O1 C19 O2 C2 -2.2(3) . . . . ?
C6 C5 O4 C27 5.4(4) . . . . ?
C19 C20 C21 C22 -162.9(2) . . . . ?
C19 O2 C2 C3 -58.8(3) . . . . ?
C19 O2 C2 C24 -176.8(2) . . . . ?
C19 O2 C2 C1 67.0(3) . . . . ?
C5 C4 C7 C8 67.8(3) . . . . ?
C5 C6 C1 C2 16.0(4) . . . . ?
C5 C6 C1 O3 -167.3(3) . . . . ?
C23 C20 C19 O1 103.4(3) . . . . ?
C23 C20 C19 O2 -75.0(3) . . . . ?
C23 C20 C21 C22 75.9(3) . . . . ?
C4' C5' O4' C27' 179.2(2) . . . . ?
C4' C3' C2' C24' -99.3(3) . . . . ?
C4' C3' C2' O2' 146.0(2) . . . . ?
C4' C3' C2' C1' 23.0(3) . . . . ?
C6' C5' O4' C27' 1.3(4) . . . . ?
C5' C4' C7' C8' 63.6(3) . . . . ?
C5' C4' C3' O5' 166.1(2) . . . . ?
C5' C4' C3' C2' -14.8(3) . . . . ?
C5' C6' C1' O3' -169.5(3) . . . . ?
C5' C6' C1' C2' 14.3(4) . . . . ?
N1 C11 C12 C14 -5.5(4) . . . . ?
N1 C11 C12 C13 -175.8(2) . . . . ?
N1 C11 C10 O8 32.2(3) . . . . ?
N1 C11 C10 C26 -86.4(3) . . . . ?
N1 C11 C10 C9 157.8(2) . . . . ?
O7 C9 C8 C13 176.6(2) . . . . ?
O7 C9 C8 C7 -0.4(4) . . . . ?
O7 C9 C10 O8 -36.6(3) . . . . ?
O7 C9 C10 C11 -160.5(2) . . . . ?
O7 C9 C10 C26 82.2(3) . . . . ?
O6A C13A C12A C11A -168.6(2) . . . . ?
O6A C13A C12A C14A 23.0(4) . . . . ?
O6A C13A C8A C9A 174.4(2) . . . . ?
O6A C13A C8A C7A 1.7(4) . . . . ?
C4A C7A C8A C9A 96.2(3) . . . . ?
C4A C7A C8A C13A -91.1(3) . . . . ?
C13A C12A C11A N1A -178.8(2) . . . . ?
C13A C12A C11A C10A 1.5(4) . . . . ?
C13A C12A C14A O10A -165.8(2) . . . . ?
C13A C12A C14A C15A 23.3(4) . . . . ?
O6' C13' C12' C14' 21.0(4) . . . . ?
O6' C13' C12' C11' -168.1(2) . . . . ?
C7' C8' C13' O6' -7.1(4) . . . . ?
C7' C8' C13' C12' 171.1(2) . . . . ?
C7' C8' C9' O7' -7.5(4) . . . . ?
C7' C8' C9' C10' 165.9(2) . . . . ?
C7' C4' C5' C6' -117.2(3) . . . . ?
C7' C4' C5' O4' 65.0(3) . . . . ?
C7' C4' C3' O5' -69.2(3) . . . . ?
C7' C4' C3' C2' 110.0(3) . . . . ?
C12A C13A C8A C9A -8.0(4) . . . . ?
C12A C13A C8A C7A 179.3(2) . . . . ?
C12A C14A C15A C18A -141.0(2) . . . . ?
C12A C14A C15A C16A 98.1(3) . . . . ?
C11A C12A C14A O10A 25.9(4) . . . . ?
C11A C12A C14A C15A -145.0(3) . . . . ?
O2 C2 C1 C6 -145.8(2) . . . . ?
O2 C2 C1 O3 37.4(3) . . . . ?
O6 C13 C8 C9 172.7(2) . . . . ?
O6 C13 C8 C7 -10.5(4) . . . . ?
O6 C13 C12 C11 -169.9(2) . . . . ?
O6 C13 C12 C14 20.3(4) . . . . ?
C18A C15A C16A C17A -177.8(2) . . . . ?
C7 C4 C5 C6 -120.5(3) . . . . ?
C7 C4 C5 O4 62.6(3) . . . . ?
C18' C15' C16' C17' -178.4(2) . . . . ?
C21' C20' C19' O2' 129.5(2) . . . . ?
C21' C20' C19' O1' -52.7(4) . . . . ?
C3' C4' C5' C6' 5.5(4) . . . . ?
C3' C4' C5' O4' -172.3(2) . . . . ?
C3' C4' C7' C8' -61.3(3) . . . . ?
C3' C2' C1' C6' -21.8(3) . . . . ?
C3' C2' C1' O3' 161.7(2) . . . . ?
O10 C14 C12 C11 25.2(4) . . . . ?
O10 C14 C12 C13 -165.1(2) . . . . ?
O10 C14 C15 C16 -43.8(3) . . . . ?
O10 C14 C15 C18 78.3(3) . . . . ?
C13' C8' C7' C4' -80.4(3) . . . . ?
C13' C8' C9' O7' 170.6(2) . . . . ?
C13' C8' C9' C10' -16.0(4) . . . . ?
C2 C3 C4 C25 -130.2(2) . . . . ?
C2 C3 C4 C5 -9.9(3) . . . . ?
C2 C3 C4 C7 113.4(2) . . . . ?
O2A C2A C3A O5A -39.5(3) . . . . ?
O2A C2A C3A C4A 141.2(2) . . . . ?
O2A C2A C1A O3A 39.1(3) . . . . ?
O2A C2A C1A C6A -143.1(2) . . . . ?
O2A C19A C20A C23A -88.8(3) . . . . ?
O2A C19A C20A C21A 147.6(3) . . . . ?
C8 C9 C10 O8 149.6(2) . . . . ?
C8 C9 C10 C11 25.7(3) . . . . ?
C8 C9 C10 C26 -91.6(3) . . . . ?
C8 C13 O6 C28 -79.9(3) . . . . ?
C8 C13 C12 C11 12.6(4) . . . . ?
C8 C13 C12 C14 -157.3(2) . . . . ?
C27A O4A C5A C4A -174.5(2) . . . . ?
C27A O4A C5A C6A 7.3(4) . . . . ?
C7A C4A C3A O5A -67.3(3) . . . . ?
C7A C4A C3A C2A 112.0(2) . . . . ?
C7A C4A C5A O4A 63.9(3) . . . . ?
C7A C4A C5A C6A -117.8(3) . . . . ?
C3A C2A O2A C19A -61.3(3) . . . . ?
C3A C2A C1A O3A 161.7(2) . . . . ?
C3A C2A C1A C6A -20.4(3) . . . . ?
C3A C4A C7A C8A -63.8(3) . . . . ?
C3A C4A C5A O4A -173.3(2) . . . . ?
C3A C4A C5A C6A 5.0(4) . . . . ?
C2' O2' C19' O1' -3.6(3) . . . . ?
C2' O2' C19' C20' 174.3(2) . . . . ?
O1A C19A O2A C2A 5.2(4) . . . . ?
O1A C19A C20A C23A 90.4(4) . . . . ?
O1A C19A C20A C21A -33.2(5) . . . . ?
C14A C12A C11A N1A -9.7(4) . . . . ?
C14A C12A C11A C10A 170.5(2) . . . . ?
C14A C15A C16A C17A -56.7(3) . . . . ?
C15' C14' C12' C13' 24.3(4) . . . . ?
C15' C14' C12' C11' -146.4(3) . . . . ?
O10A C14A C15A C18A 47.9(3) . . . . ?
O10A C14A C15A C16A -73.0(3) . . . . ?
C12 C11 C10 O8 -148.9(2) . . . . ?
C12 C11 C10 C26 92.5(3) . . . . ?
C12 C11 C10 C9 -23.4(3) . . . . ?
C12 C14 C15 C16 131.1(3) . . . . ?
C12 C14 C15 C18 -106.9(3) . . . . ?
C12 C13 O6 C28 102.4(2) . . . . ?
C12 C13 C8 C9 -9.8(4) . . . . ?
C12 C13 C8 C7 167.0(2) . . . . ?
C19' O2' C2' C24' -178.7(2) . . . . ?
C19' O2' C2' C3' -59.5(3) . . . . ?
C19' O2' C2' C1' 65.8(3) . . . . ?
C8A C9A C10A O8A 147.0(2) . . . . ?
C8A C9A C10A C26A -92.8(3) . . . . ?
C8A C9A C10A C11A 25.5(3) . . . . ?
C8A C13A C12A C11A 13.9(4) . . . . ?
C8A C13A C12A C14A -154.6(3) . . . . ?
C15 C14 C12 C11 -149.6(2) . . . . ?
C15 C14 C12 C13 20.1(4) . . . . ?
C1' C6' C5' C4' -5.8(4) . . . . ?
C1' C6' C5' O4' 171.8(2) . . . . ?
C5A C4A C7A C8A 60.7(3) . . . . ?
C5A C4A C3A O5A 169.5(2) . . . . ?
C5A C4A C3A C2A -11.3(3) . . . . ?
C5A C6A C1A C2A 15.3(4) . . . . ?
C5A C6A C1A O3A -167.0(3) . . . . ?
C21 C20 C19 O1 -20.2(4) . . . . ?
C21 C20 C19 O2 161.4(2) . . . . ?
C1 C6 C5 C4 -3.8(4) . . . . ?
C1 C6 C5 O4 172.7(2) . . . . ?
C1A C2A O2A C19A 64.9(3) . . . . ?
C1A C2A C3A O5A -161.7(2) . . . . ?
C1A C2A C3A C4A 19.0(3) . . . . ?
C1A C6A C5A O4A 170.6(2) . . . . ?
C1A C6A C5A C4A -7.4(4) . . . . ?
C9' C8' C7' C4' 97.6(3) . . . . ?
C9' C8' C13' O6' 174.8(2) . . . . ?
C9' C8' C13' C12' -6.9(4) . . . . ?
C20A C19A O2A C2A -175.6(2) . . . . ?
C12' C14' C15' C18' -111.6(3) . . . . ?
C12' C14' C15' C16' 126.1(3) . . . . ?
C12' C11' C10' O8' -149.8(2) . . . . ?
C12' C11' C10' C26' 91.8(3) . . . . ?
C12' C11' C10' C9' -24.2(3) . . . . ?
C10 C11 C12 C14 175.7(2) . . . . ?
C10 C11 C12 C13 5.5(4) . . . . ?
C10 C9 C8 C13 -10.2(3) . . . . ?
C10 C9 C8 C7 172.9(2) . . . . ?
C28A O6A C13A C12A 56.0(3) . . . . ?
C28A O6A C13A C8A -126.3(3) . . . . ?
C28' O6' C13' C8' -83.5(3) . . . . ?
C28' O6' C13' C12' 98.1(3) . . . . ?
C17 C16 C15 C14 -60.5(3) . . . . ?
C17 C16 C15 C18 179.2(3) . . . . ?
C25' C4' C5' C6' 124.2(3) . . . . ?
C25' C4' C5' O4' -53.6(3) . . . . ?
C25' C4' C7' C8' -176.8(2) . . . . ?
C25' C4' C3' O5' 46.3(3) . . . . ?
C25' C4' C3' C2' -134.5(2) . . . . ?
C22' C21' C20' C19' -59.7(3) . . . . ?
C22' C21' C20' C23' -179.7(3) . . . . ?
C24A C2A O2A C19A -179.6(2) . . . . ?
C24A C2A C3A O5A 76.0(3) . . . . ?
C24A C2A C3A C4A -103.3(3) . . . . ?
C24A C2A C1A O3A -74.8(3) . . . . ?
C24A C2A C1A C6A 103.0(3) . . . . ?
C23' C20' C19' O2' -108.8(3) . . . . ?
C23' C20' C19' O1' 69.0(4) . . . . ?
C10' C11' C12' C14' 174.7(2) . . . . ?
C10' C11' C12' C13' 3.7(4) . . . . ?
C22A C21A C20A C19A -55.9(4) . . . . ?
C22A C21A C20A C23A -176.4(3) . . . . ?

_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 2.406
_oxdiff_exptl_absorpt_empirical_full_min 0.393
