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

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

data_kad1i
_database_code_depnum_ccdc_archive 'CCDC 2015307'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H80 O8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0566(3)
_cell_length_b                   13.1211(3)
_cell_length_c                   15.1852(3)
_cell_angle_alpha                92.7541(18)
_cell_angle_beta                 96.9186(18)
_cell_angle_gamma                94.0236(18)
_cell_volume                     2571.97(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17949
_cell_measurement_temperature    210.05(10)
_cell_measurement_theta_max      70.5380
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 0 0.0533
8 0 0 0.0393
2 -5 8 0.0926
-2 5 -8 0.1176
-3 8 0 0.1105
1 -6 -7 0.1319
5 -7 -1 0.0717
-6 6 -1 0.0780
-1 7 -6 0.1014
6 -4 -6 0.1008

_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0000 0.0000 0.0000 0.0975 0.9450 0.0828
8.0000 -0.0000 -0.0000 -0.0975 -0.9450 -0.0828
2.0000 -5.0000 8.0000 0.2852 -0.4056 0.8950
-2.0000 5.0000 -8.0000 -0.2852 0.4056 -0.8950
-3.0000 8.0000 -0.0000 0.5929 0.2906 -0.7279
1.0000 -6.0000 -7.0000 -1.0046 0.1128 0.1727
5.0000 -7.0000 -1.0000 -0.6299 -0.5087 0.5571
-6.0000 6.0000 -1.0000 0.4082 0.6871 -0.5622
-1.0000 7.0000 -6.0000 0.0060 0.2192 -0.9847
6.0000 -4.0000 -6.0000 -0.8443 -0.5200 -0.0137

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46925
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        70.597
_diffrn_reflns_theta_max         70.597
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    2.23    --  -42.46  37.00   0.00   99
  2  ω    -92.00  -2.00   1.00    2.23    --  -42.46 125.00 -90.00   90
  3  ω    -67.00  32.00   1.00    2.23    --  -42.46  37.00 150.00   99
  4  ω   -117.00 -18.00   1.00    2.23    --  -42.46 -37.00-180.00   99
  5  ω      1.00  83.00   1.00    2.23    --   42.46 -99.00  90.00   82
  6  ω     27.00 118.00   1.00    8.93    --  100.00-125.00 -90.00   91
  7  ω     71.00 172.00   1.00    8.93    --  100.00  61.00-150.00  101
  8  ω     94.00 173.00   1.00    8.93    --  100.00 125.00 -60.00   79
  9  ω     27.00 118.00   1.00    8.93    --  100.00-125.00  30.00   91
 10  ω     72.00 176.00   1.00    8.93    --  100.00  30.00 -90.00  104
 11  ω     27.00 118.00   1.00    8.93    --  100.00-125.00-180.00   91
 12  ω     94.00 173.00   1.00    8.93    --  100.00 125.00  60.00   79
 13  ω     27.00 118.00   1.00    8.93    --  100.00-125.00  90.00   91
 14  ω     94.00 173.00   1.00    8.93    --  100.00 125.00  30.00   79
 15  ω     94.00 173.00   1.00    8.93    --  100.00 125.00  90.00   79
 16  ω     74.00 173.00   1.00    8.93    --  100.00  45.00 150.00   99
 17  ω     94.00 173.00   1.00    8.93    --  100.00 125.00-180.00   79
 18  ω     94.00 173.00   1.00    8.93    --  100.00 125.00 150.00   79
 19  ω     94.00 173.00   1.00    8.93    --  100.00 125.00-150.00   79
 20  ω   -119.00 -10.00   1.00    2.23    --  -42.46 -77.00 120.00  109
 21  ω    -67.00  32.00   1.00    2.23    --  -42.46  37.00-120.00   99
 22  ω   -117.00 -18.00   1.00    2.23    --  -42.46 -37.00   0.00   99
 23  ω   -119.00 -10.00   1.00    2.23    --  -42.46 -77.00-150.00  109
 24  ω   -115.00 -14.00   1.00    2.23    --  -42.46 -57.00 -60.00  101
 25  ω     71.00 172.00   1.00    8.93    --  100.00  61.00 -30.00  101
 26  ω     74.00 173.00   1.00    8.93    --  100.00  45.00  30.00   99
 27  ω     67.00 176.00   1.00    8.93    --  100.00  77.00  30.00  109
 28  ω     67.00 176.00   1.00    8.93    --  100.00  77.00 -90.00  109
 29  ω     67.00 166.00   1.00    8.93    --  100.00  77.00 150.00   99
 30  ω     71.00 172.00   1.00    8.93    --  100.00  61.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121876000
_diffrn_orient_matrix_UB_12      0.0695408000
_diffrn_orient_matrix_UB_13      0.0821623000
_diffrn_orient_matrix_UB_21      -0.1181293000
_diffrn_orient_matrix_UB_22      -0.0079715000
_diffrn_orient_matrix_UB_23      -0.0261509000
_diffrn_orient_matrix_UB_31      -0.0103557000
_diffrn_orient_matrix_UB_32      -0.0948651000
_diffrn_orient_matrix_UB_33      0.0551683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8197
_reflns_number_total             9768
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.566
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9768
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.038
_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)+(0.1035P)²+0.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C55 = C55-C56 = C54A-C55A = C55A-C56A
 1.54 with sigma of 0.02
 C54-C56 = C54A-C56A
 2.5 with sigma of 0.04
3. Restrained planarity
 C16, C20, C15A, C17A, C18A, C19A, C46A
 with sigma of 0.1
4. Rigid bond restraints
 C14, C15, C16, C17, C18, C19, C20, C46, C21, O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, O7, O8, C21, C22, C23, C24, C25, C26, C27, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, O3, O4, C8, C9, C10, C11, C12, C13, C14, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C21A) = Uanis(C21)
Uanis(C22) = Uanis(C22A)
Uanis(O5) = Uanis(O5A)
Uanis(C44A) = Uanis(C44)
Uanis(C45A) = Uanis(C45)
Uanis(C43A) = Uanis(C43)
Uanis(C46) = Uanis(C46A)
Uanis(C47A) = Uanis(C47)
Uanis(O6) = Uanis(O6A)
Uanis(C48A) = Uanis(C48)
Uanis(C49A) = Uanis(C49)
Uanis(C23A) = Uanis(C23)
Uanis(C24A) = Uanis(C24)
Uanis(C25A) = Uanis(C25)
Uanis(C27A) = Uanis(C27)
Uanis(C26A) = Uanis(C26)
Uanis(C8A) = Uanis(C8)
Uanis(C14) = Uanis(C14A)
Uanis(C13A) = Uanis(C13)
Uanis(C12A) = Uanis(C12)
Uanis(C11A) = Uanis(C11)
Uanis(C9A) = Uanis(C9)
Uanis(C10A) = Uanis(C10)
Uanis(C39) = Uanis(C39A)
Uanis(C53A) = Uanis(C53)
Uanis(O4) = Uanis(O4A)
Uanis(O3A) = Uanis(O3)
Uanis(O8A) = Uanis(O8)
Uanis(O7A) = Uanis(O7)
Uanis(C54) = Uanis(C54A)
Uanis(C55) = Uanis(C55A)
Uanis(C56) = Uanis(C56A)
Uanis(C17) = Uanis(C17A)
Uanis(C19) = Uanis(C19A)
Uanis(C18A) = Uanis(C18)
Uanis(C15A) = Uanis(C15)
6. Same fragment restrains
{O3, O4, C8, C9, C10, C11, C12, C13, C14, C39} sigma for 1-2: 0.01, 1-3: 0.02
as
{O3A, O4A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C39A}
{O7, O8, C21, C22, C23, C24, C25, C26, C27, C53} sigma for 1-2: 0.01, 1-3: 0.02
as
{O7A, O8A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C53A}
7. Others
 Sof(H7BC)=Sof(H7BD)=Sof(H28C)=Sof(H28D)=Sof(O3A)=Sof(O4A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(O5A)=Sof(O6A)=Sof(C15A)=Sof(H15A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(O7A)=
 Sof(O8A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=
 Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=
 Sof(H36C)=Sof(H36D)=Sof(H40C)=Sof(H40D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(H50C)=Sof(H50D)=Sof(C54A)=Sof(H54A)=
 Sof(H54B)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56D)=Sof(H56E)=
 Sof(H56F)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(H28A)=Sof(H28B)=Sof(O3)=Sof(O4)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(O5)=Sof(O6)=Sof(C15)=Sof(H15)=
 Sof(C17)=Sof(C18)=Sof(C19)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(O7)=
 Sof(O8)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=
 Sof(C25)=Sof(C26)=Sof(C27)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(H36A)=
 Sof(H36B)=Sof(H40A)=Sof(H40B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(H50A)=
 Sof(H50B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C54)=Sof(H54C)=Sof(H54D)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C28(H28A,H28B), C28(H28C,H28D), C14(H14A,H14B),
 C14A(H14C,H14D), C21(H21A,H21B), C21A(H21C,H21D), C29(H29A,H29B), C30(H30A,
 H30B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B), C36(H36C,H36D),
 C37(H37A,H37B), C40(H40A,H40B), C40(H40C,H40D), C41(H41A,H41B), C43(H43A,H43B),
  C44(H44A,H44B), C43A(H43C,H43D), C44A(H44C,H44D), C47(H47A,H47B), C48(H48A,
 H48B), C47A(H47C,H47D), C48A(H48C,H48D), C50(H50A,H50B), C50(H50C,H50D),
 C54A(H54A,H54B), C51(H51A,H51B), C55(H55A,H55B), C54(H54C,H54D), C55A(H55C,
 H55D)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C8A(H8A), C15(H15), C15A(H15A), C22(H22), C22A(H22A)
8.c Idealised Me refined with riding coordinates:
 C53A(H53D,H53E,H53F), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C45A(H45D,H45E,H45F),
 C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C52(H52A,H52B,H52C), C56(H56A,H56B,
 H56C), C56A(H56D,H56E,H56F)
8.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C46(H46A,H46B,H46C), C46A(H46D,
 H46E,H46F), C53(H53A,H53B,H53C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.74451(9) 0.61911(9) 0.47599(8) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.64915(9) 0.34690(9) 0.65834(7) 0.0446(3) Uani 1 1 d . . . . .
C1 C 0.55598(12) 0.39850(12) 0.42933(10) 0.0405(3) Uani 1 1 d . . . . .
H1 H 0.506115 0.370857 0.382933 0.049 Uiso 1 1 calc R . . . .
C2 C 0.61586(12) 0.48679(12) 0.41611(10) 0.0397(3) Uani 1 1 d . . . . .
C3 C 0.68712(12) 0.52805(12) 0.48653(10) 0.0399(3) Uani 1 1 d . . . . .
C4 C 0.70030(12) 0.48327(12) 0.56837(10) 0.0408(3) Uani 1 1 d . . . . .
C5 C 0.63967(12) 0.39350(12) 0.57729(10) 0.0395(3) Uani 1 1 d . . . . .
C6 C 0.56704(12) 0.34947(12) 0.50865(10) 0.0392(3) Uani 1 1 d . . . . .
C7 C 0.50099(13) 0.25260(13) 0.52130(10) 0.0430(4) Uani 1 1 d . U . . .
H7AA H 0.540910 0.211181 0.562945 0.052 Uiso 0.7997(15) 1 calc R . P A 1
H7AB H 0.440252 0.271712 0.548579 0.052 Uiso 0.7997(15) 1 calc R . P A 1
H7BC H 0.539428 0.209896 0.562808 0.052 Uiso 0.2003(15) 1 calc R . P A 2
H7BD H 0.438029 0.270058 0.545933 0.052 Uiso 0.2003(15) 1 calc R . P A 2
C28 C 0.60336(14) 0.53862(13) 0.32872(10) 0.0458(4) Uani 1 1 d . U . . .
H28A H 0.671123 0.569801 0.318768 0.055 Uiso 0.7997(15) 1 calc R . P A 1
H28B H 0.557672 0.594107 0.334321 0.055 Uiso 0.7997(15) 1 calc R . P A 1
H28C H 0.556373 0.593122 0.333506 0.055 Uiso 0.2003(15) 1 calc R . P A 2
H28D H 0.670753 0.570794 0.318886 0.055 Uiso 0.2003(15) 1 calc R . P A 2
O3 O 0.6356(5) 0.1302(6) 0.4356(5) 0.0452(8) Uani 0.7997(15) 1 d D U P A 1
O4 O 0.3737(2) 0.0282(3) 0.1917(2) 0.0597(7) Uani 0.7997(15) 1 d D U P A 1
C8 C 0.3636(5) 0.1869(6) 0.3953(6) 0.0419(10) Uani 0.7997(15) 1 d D U P A 1
H8 H 0.315743 0.223894 0.422590 0.050 Uiso 0.7997(15) 1 calc R . P A 1
C9 C 0.4645(5) 0.1875(7) 0.4370(5) 0.0382(12) Uani 0.7997(15) 1 d D U P A 1
C10 C 0.5343(6) 0.1322(10) 0.3952(7) 0.0413(11) Uani 0.7997(15) 1 d D U P A 1
C11 C 0.5054(5) 0.0770(12) 0.3136(7) 0.0486(11) Uani 0.7997(15) 1 d D U P A 1
C12 C 0.4037(3) 0.0823(5) 0.2724(3) 0.0474(10) Uani 0.7997(15) 1 d D U P A 1
C13 C 0.3311(6) 0.1329(13) 0.3139(9) 0.0469(6) Uani 0.7997(15) 1 d D U P A 1
C14 C 0.2187(4) 0.1287(6) 0.2738(3) 0.0539(10) Uani 0.7997(15) 1 d D U P A 1
H14A H 0.198513 0.058778 0.249111 0.065 Uiso 0.7997(15) 1 calc R . P A 1
H14B H 0.176881 0.141622 0.321992 0.065 Uiso 0.7997(15) 1 calc R . P A 1
C39 C 0.5806(4) 0.0139(7) 0.2716(6) 0.0684(11) Uani 0.7997(15) 1 d D U P A 1
H39A H 0.635287 0.058835 0.253221 0.103 Uiso 0.7997(15) 1 calc GR . P A 1
H39B H 0.544562 -0.025889 0.220188 0.103 Uiso 0.7997(15) 1 calc GR . P A 1
H39C H 0.610203 -0.031865 0.314323 0.103 Uiso 0.7997(15) 1 calc GR . P A 1
O3A O 0.633(2) 0.116(3) 0.427(2) 0.0452(8) Uani 0.2003(15) 1 d D . P A 2
O4A O 0.3473(12) 0.0225(15) 0.2002(11) 0.0597(7) Uani 0.2003(15) 1 d D . P A 2
C8A C 0.370(2) 0.200(3) 0.397(2) 0.0419(10) Uani 0.2003(15) 1 d D . P A 2
H8A H 0.328823 0.243210 0.425181 0.050 Uiso 0.2003(15) 1 calc R . P A 2
C9A C 0.473(2) 0.195(3) 0.432(2) 0.0382(12) Uani 0.2003(15) 1 d D . P A 2
C10A C 0.530(2) 0.122(4) 0.394(3) 0.0413(11) Uani 0.2003(15) 1 d D . P A 2
C11A C 0.493(2) 0.071(5) 0.311(3) 0.0486(11) Uani 0.2003(15) 1 d D . P A 2
C12A C 0.3882(15) 0.076(2) 0.2796(15) 0.0474(10) Uani 0.2003(15) 1 d D . P A 2
C13A C 0.327(2) 0.142(6) 0.320(4) 0.0469(6) Uani 0.2003(15) 1 d D . P A 2
C14A C 0.2115(16) 0.141(3) 0.2907(18) 0.0539(10) Uani 0.2003(15) 1 d D . P A 2
H14C H 0.177784 0.172935 0.337983 0.065 Uiso 0.2003(15) 1 calc R . P A 2
H14D H 0.181876 0.069872 0.279813 0.065 Uiso 0.2003(15) 1 calc R . P A 2
C39A C 0.564(2) 0.005(3) 0.266(2) 0.0684(11) Uani 0.2003(15) 1 d D . P A 2
H39D H 0.633030 0.014859 0.297651 0.103 Uiso 0.2003(15) 1 calc GR . P A 2
H39E H 0.564474 0.023966 0.205345 0.103 Uiso 0.2003(15) 1 calc GR . P A 2
H39F H 0.538609 -0.066475 0.266474 0.103 Uiso 0.2003(15) 1 calc GR . P A 2
O5 O 0.01865(13) 0.12072(14) 0.18418(11) 0.0547(4) Uani 0.7997(15) 1 d . U P A
1
O6 O 0.10508(13) 0.39661(13) 0.00306(11) 0.0565(4) Uani 0.7997(15) 1 d . U P A
1
C15 C 0.2610(8) 0.2770(8) 0.1798(7) 0.0429(5) Uani 0.7997(15) 1 d . U P A 1
H15 H 0.328071 0.284932 0.211023 0.051 Uiso 0.7997(15) 1 calc R . P A 1
C16 C 0.19048(13) 0.20075(13) 0.20253(11) 0.0468(4) Uani 1 1 d . U . . .
C17 C 0.09014(19) 0.1924(2) 0.15799(17) 0.0456(5) Uani 0.7997(15) 1 d . U P A 1
C18 C 0.05986(17) 0.2557(2) 0.08967(16) 0.0507(5) Uani 0.7997(15) 1 d . U P A 1
C19 C 0.13346(19) 0.33039(19) 0.06829(17) 0.0459(5) Uani 0.7997(15) 1 d . U P A
1
C20 C 0.23438(13) 0.34162(13) 0.11217(11) 0.0452(4) Uani 1 1 d . U . . .
C46 C -0.0497(2) 0.2482(3) 0.0432(2) 0.0803(9) Uani 0.7997(15) 1 d . U P A 1
H46A H -0.067288 0.315138 0.024507 0.120 Uiso 0.7997(15) 1 calc GR . P A 1
H46B H -0.096893 0.224043 0.083730 0.120 Uiso 0.7997(15) 1 calc GR . P A 1
H46C H -0.055279 0.200671 -0.008338 0.120 Uiso 0.7997(15) 1 calc GR . P A 1
O5A O 0.0463(5) 0.0780(6) 0.1450(5) 0.0547(4) Uani 0.2003(15) 1 d . . P A 2
O6A O 0.1396(6) 0.3478(6) -0.0372(5) 0.0565(4) Uani 0.2003(15) 1 d . . P A 2
C15A C 0.250(3) 0.285(4) 0.187(3) 0.0429(5) Uani 0.2003(15) 1 d . . P A 2
H15A H 0.305923 0.307652 0.230517 0.051 Uiso 0.2003(15) 1 calc R . P A 2
C17A C 0.1089(9) 0.1694(10) 0.1346(8) 0.0456(5) Uani 0.2003(15) 1 d . . P A 2
C18A C 0.0850(8) 0.2214(9) 0.0605(7) 0.0507(5) Uani 0.2003(15) 1 d . . P A 2
C19A C 0.1527(9) 0.3015(9) 0.0477(8) 0.0459(5) Uani 0.2003(15) 1 d . . P A 2
C46A C -0.0077(8) 0.1839(11) -0.0116(9) 0.0803(9) Uani 0.2003(15) 1 d . . P A 2
H46D H -0.014975 0.109659 -0.015903 0.120 Uiso 0.2003(15) 1 calc GR . P A 2
H46E H 0.005310 0.208951 -0.068542 0.120 Uiso 0.2003(15) 1 calc GR . P A 2
H46F H -0.070858 0.209739 0.005130 0.120 Uiso 0.2003(15) 1 calc GR . P A 2
O7 O 0.4449(8) 0.2946(9) 0.0134(6) 0.0547(8) Uani 0.7997(15) 1 d D U P A 1
O8 O 0.7193(4) 0.3894(4) 0.2506(5) 0.0521(8) Uani 0.7997(15) 1 d D U P A 1
C21 C 0.3088(6) 0.4261(9) 0.0880(6) 0.0491(10) Uani 0.7997(15) 1 d D U P A 1
H21A H 0.306474 0.424482 0.023211 0.059 Uiso 0.7997(15) 1 calc R . P A 1
H21B H 0.285959 0.492133 0.107509 0.059 Uiso 0.7997(15) 1 calc R . P A 1
C22 C 0.4589(6) 0.4755(9) 0.2064(8) 0.0397(8) Uani 0.7997(15) 1 d D U P A 1
H22 H 0.416215 0.519689 0.232868 0.048 Uiso 0.7997(15) 1 calc R . P A 1
C23 C 0.4189(6) 0.4183(10) 0.1286(8) 0.0413(7) Uani 0.7997(15) 1 d D U P A 1
C24 C 0.4845(4) 0.3560(4) 0.0893(2) 0.0417(8) Uani 0.7997(15) 1 d D U P A 1
C25 C 0.5854(5) 0.3447(7) 0.1278(4) 0.0460(11) Uani 0.7997(15) 1 d D U P A 1
C26 C 0.6207(7) 0.4006(14) 0.2083(10) 0.0433(7) Uani 0.7997(15) 1 d D U P A 1
C27 C 0.5597(8) 0.4694(14) 0.2462(9) 0.0395(6) Uani 0.7997(15) 1 d D U P A 1
C53 C 0.6534(7) 0.2721(10) 0.0868(7) 0.0681(7) Uani 0.7997(15) 1 d D U P A 1
H53A H 0.660671 0.213132 0.122478 0.102 Uiso 0.7997(15) 1 calc GR . P A 1
H53B H 0.721089 0.306747 0.084333 0.102 Uiso 0.7997(15) 1 calc GR . P A 1
H53C H 0.622254 0.249933 0.027089 0.102 Uiso 0.7997(15) 1 calc GR . P A 1
O7A O 0.445(3) 0.305(4) 0.020(2) 0.0547(8) Uani 0.2003(15) 1 d D . P A 2
O8A O 0.7288(18) 0.405(2) 0.245(2) 0.0521(8) Uani 0.2003(15) 1 d D . P A 2
C21A C 0.311(2) 0.436(4) 0.100(3) 0.0491(10) Uani 0.2003(15) 1 d D . P A 2
H21C H 0.308304 0.446113 0.036144 0.059 Uiso 0.2003(15) 1 calc R . P A 2
H21D H 0.286920 0.496563 0.128038 0.059 Uiso 0.2003(15) 1 calc R . P A 2
C22A C 0.466(3) 0.485(4) 0.213(3) 0.0397(8) Uani 0.2003(15) 1 d D . P A 2
H22A H 0.426967 0.533975 0.237900 0.048 Uiso 0.2003(15) 1 calc R . P A 2
C23A C 0.423(3) 0.428(4) 0.137(3) 0.0413(7) Uani 0.2003(15) 1 d D . P A 2
C24A C 0.4796(18) 0.351(2) 0.1046(13) 0.0417(8) Uani 0.2003(15) 1 d D . P A 2
C25A C 0.582(2) 0.340(3) 0.140(2) 0.0460(11) Uani 0.2003(15) 1 d D . P A 2
C26A C 0.624(3) 0.403(6) 0.216(4) 0.0433(7) Uani 0.2003(15) 1 d D . P A 2
C27A C 0.565(3) 0.473(6) 0.255(4) 0.0395(6) Uani 0.2003(15) 1 d D . P A 2
C53A C 0.651(3) 0.278(4) 0.090(3) 0.0681(7) Uani 0.2003(15) 1 d D . P A 2
H53D H 0.622482 0.207332 0.081725 0.102 Uiso 0.2003(15) 1 calc R . P A 2
H53E H 0.719797 0.280542 0.123005 0.102 Uiso 0.2003(15) 1 calc R . P A 2
H53F H 0.656152 0.305301 0.032027 0.102 Uiso 0.2003(15) 1 calc R . P A 2
C29 C 0.84407(14) 0.60452(15) 0.44938(14) 0.0554(4) Uani 1 1 d . . . . .
H29A H 0.836310 0.563554 0.392966 0.066 Uiso 1 1 calc R . . . .
H29B H 0.884835 0.567802 0.494280 0.066 Uiso 1 1 calc R . . . .
C30 C 0.89814(18) 0.7062(2) 0.4390(2) 0.0814(7) Uani 1 1 d . . . . .
H30A H 0.904306 0.747070 0.495413 0.098 Uiso 1 1 calc R . . . .
H30B H 0.856694 0.742384 0.394119 0.098 Uiso 1 1 calc R . . . .
C31 C 1.0052(2) 0.6966(3) 0.4115(2) 0.1094(11) Uani 1 1 d . . . . .
H31A H 1.046835 0.661959 0.456264 0.164 Uiso 1 1 calc R . . . .
H31B H 1.037739 0.764238 0.405501 0.164 Uiso 1 1 calc R . . . .
H31C H 0.999267 0.657435 0.355016 0.164 Uiso 1 1 calc R . . . .
C33 C 0.72808(15) 0.27610(16) 0.66508(13) 0.0575(5) Uani 1 1 d . . . . .
H33A H 0.796416 0.313541 0.676521 0.069 Uiso 1 1 calc R . . . .
H33B H 0.724661 0.234875 0.609105 0.069 Uiso 1 1 calc R . . . .
C34 C 0.7125(2) 0.2078(2) 0.73943(16) 0.0762(6) Uani 1 1 d . . . . .
H34A H 0.642375 0.174227 0.728838 0.091 Uiso 1 1 calc R . . . .
H34B H 0.761234 0.154298 0.738939 0.091 Uiso 1 1 calc R . . . .
C35 C 0.7272(3) 0.2622(3) 0.82864(17) 0.0965(9) Uani 1 1 d . . . . .
H35A H 0.797060 0.294370 0.840388 0.145 Uiso 1 1 calc R . . . .
H35B H 0.716269 0.213583 0.873394 0.145 Uiso 1 1 calc R . . . .
H35C H 0.678004 0.314021 0.830402 0.145 Uiso 1 1 calc R . . . .
C36 C 0.65129(15) 0.04485(17) 0.49174(15) 0.0619(5) Uani 1 1 d . . . . .
H36A H 0.621446 -0.019074 0.459787 0.074 Uiso 0.7997(15) 1 calc R . P A 1
H36B H 0.617250 0.054565 0.545303 0.074 Uiso 0.7997(15) 1 calc R . P A 1
H36C H 0.620024 -0.022812 0.468940 0.074 Uiso 0.2003(15) 1 calc R . P A 2
H36D H 0.619313 0.064962 0.544456 0.074 Uiso 0.2003(15) 1 calc R . P A 2
C37 C 0.76632(18) 0.0397(2) 0.51688(19) 0.0806(7) Uani 1 1 d . . . . .
H37A H 0.796931 0.108073 0.538257 0.097 Uiso 1 1 calc R . . . .
H37B H 0.777448 -0.005751 0.565934 0.097 Uiso 1 1 calc R . . . .
C38 C 0.8209(3) 0.0022(3) 0.4422(3) 0.1274(13) Uani 1 1 d . . . . .
H38A H 0.792447 -0.066230 0.421701 0.191 Uiso 1 1 calc R . . . .
H38B H 0.894089 0.000944 0.462649 0.191 Uiso 1 1 calc R . . . .
H38C H 0.811669 0.047664 0.393832 0.191 Uiso 1 1 calc R . . . .
C40 C 0.4007(2) 0.07863(17) 0.11691(13) 0.0672(6) Uani 1 1 d . . . . .
H40A H 0.475405 0.097070 0.124003 0.081 Uiso 0.7997(15) 1 calc R . P A 1
H40B H 0.364872 0.141590 0.111148 0.081 Uiso 0.7997(15) 1 calc R . P A 1
H40C H 0.374564 0.146037 0.107874 0.081 Uiso 0.2003(15) 1 calc R . P A 2
H40D H 0.476181 0.087250 0.130829 0.081 Uiso 0.2003(15) 1 calc R . P A 2
C41 C 0.37036(19) 0.0084(2) 0.03475(15) 0.0734(6) Uani 1 1 d . . . . .
H41A H 0.396309 0.040311 -0.016085 0.088 Uiso 1 1 calc R . . . .
H41B H 0.403495 -0.055824 0.042896 0.088 Uiso 1 1 calc R . . . .
C42 C 0.2587(2) -0.0145(3) 0.0149(2) 0.0960(9) Uani 1 1 d . . . . .
H42A H 0.232649 -0.047468 0.064408 0.144 Uiso 1 1 calc R . . . .
H42B H 0.243803 -0.059816 -0.038202 0.144 Uiso 1 1 calc R . . . .
H42C H 0.225498 0.048549 0.005213 0.144 Uiso 1 1 calc R . . . .
C43 C 0.0035(2) 0.0267(2) 0.1312(2) 0.0676(7) Uani 0.7997(15) 1 d . . P A 1
H43A H 0.070053 -0.002526 0.127709 0.081 Uiso 0.7997(15) 1 calc R . P A 1
H43B H -0.026954 0.038909 0.070761 0.081 Uiso 0.7997(15) 1 calc R . P A 1
C44 C -0.0682(3) -0.0468(3) 0.1734(3) 0.0882(11) Uani 0.7997(15) 1 d . . P A 1
H44A H -0.128619 -0.011388 0.186595 0.106 Uiso 0.7997(15) 1 calc R . P A 1
H44B H -0.092734 -0.103840 0.130202 0.106 Uiso 0.7997(15) 1 calc R . P A 1
C45 C -0.0224(7) -0.0874(5) 0.2531(5) 0.112(2) Uani 0.7997(15) 1 d . . P A 1
H45A H -0.000104 -0.031908 0.297230 0.167 Uiso 0.7997(15) 1 calc R . P A 1
H45B H 0.036875 -0.123876 0.240669 0.167 Uiso 0.7997(15) 1 calc R . P A 1
H45C H -0.072747 -0.134074 0.275524 0.167 Uiso 0.7997(15) 1 calc R . P A 1
C43A C -0.0359(10) 0.0921(9) 0.1944(8) 0.0676(7) Uani 0.2003(15) 1 d . . P A 2
H43C H -0.084145 0.135979 0.162983 0.081 Uiso 0.2003(15) 1 calc R . P A 2
H43D H -0.009241 0.126782 0.252072 0.081 Uiso 0.2003(15) 1 calc R . P A 2
C44A C -0.0913(13) -0.0065(12) 0.2086(13) 0.0882(11) Uani 0.2003(15) 1 d . . P
A 2
H44C H -0.104414 -0.049629 0.153271 0.106 Uiso 0.2003(15) 1 calc R . P A 2
H44D H -0.157466 0.004121 0.230677 0.106 Uiso 0.2003(15) 1 calc R . P A 2
C45A C -0.016(3) -0.057(3) 0.280(3) 0.112(2) Uani 0.2003(15) 1 d . . P A 2
H45D H 0.052645 -0.056449 0.261270 0.167 Uiso 0.2003(15) 1 calc R . P A 2
H45E H -0.041634 -0.126944 0.286702 0.167 Uiso 0.2003(15) 1 calc R . P A 2
H45F H -0.011694 -0.018346 0.336854 0.167 Uiso 0.2003(15) 1 calc R . P A 2
C47 C 0.1205(3) 0.3610(3) -0.0846(2) 0.0803(9) Uani 0.7997(15) 1 d . . P A 1
H47A H 0.075091 0.298968 -0.102631 0.096 Uiso 0.7997(15) 1 calc R . P A 1
H47B H 0.192281 0.343803 -0.084958 0.096 Uiso 0.7997(15) 1 calc R . P A 1
C48 C 0.0974(3) 0.4412(4) -0.1485(2) 0.0941(12) Uani 0.7997(15) 1 d . . P A 1
H48A H 0.132766 0.506848 -0.124477 0.113 Uiso 0.7997(15) 1 calc R . P A 1
H48B H 0.123506 0.423252 -0.204625 0.113 Uiso 0.7997(15) 1 calc R . P A 1
C49 C -0.0134(4) 0.4513(4) -0.1648(3) 0.1151(14) Uani 0.7997(15) 1 d . . P A 1
H49A H -0.048441 0.386277 -0.188218 0.173 Uiso 0.7997(15) 1 calc R . P A 1
H49B H -0.026988 0.502915 -0.207500 0.173 Uiso 0.7997(15) 1 calc R . P A 1
H49C H -0.038793 0.471547 -0.109585 0.173 Uiso 0.7997(15) 1 calc R . P A 1
C47A C 0.0863(12) 0.4400(11) -0.0375(8) 0.0803(9) Uani 0.2003(15) 1 d . . P A 2
H47C H 0.120566 0.487059 0.010951 0.096 Uiso 0.2003(15) 1 calc R . P A 2
H47D H 0.015532 0.422986 -0.024675 0.096 Uiso 0.2003(15) 1 calc R . P A 2
C48A C 0.0809(16) 0.4951(15) -0.1220(10) 0.0941(12) Uani 0.2003(15) 1 d . . P A
2
H48C H 0.147141 0.534166 -0.124546 0.113 Uiso 0.2003(15) 1 calc R . P A 2
H48D H 0.027134 0.543569 -0.122285 0.113 Uiso 0.2003(15) 1 calc R . P A 2
C49A C 0.0546(15) 0.4142(16) -0.2121(12) 0.1151(14) Uani 0.2003(15) 1 d . . P A
2
H49D H 0.109282 0.368009 -0.213509 0.173 Uiso 0.2003(15) 1 calc R . P A 2
H49E H 0.049991 0.452770 -0.265130 0.173 Uiso 0.2003(15) 1 calc R . P A 2
H49F H -0.010735 0.375008 -0.209664 0.173 Uiso 0.2003(15) 1 calc R . P A 2
C32 C 0.77528(15) 0.53189(15) 0.64470(12) 0.0534(4) Uani 1 1 d . . . . .
H32A H 0.751076 0.514607 0.700447 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.780023 0.605619 0.640908 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.842954 0.506688 0.641797 0.080 Uiso 1 1 calc GR . . . .
C50 C 0.46906(19) 0.34323(15) -0.06511(11) 0.0600(5) Uani 1 1 d . . . . .
H50A H 0.542323 0.367925 -0.058451 0.072 Uiso 0.7997(15) 1 calc R . P A 1
H50B H 0.427253 0.401689 -0.075382 0.072 Uiso 0.7997(15) 1 calc R . P A 1
H50C H 0.542641 0.366530 -0.059534 0.072 Uiso 0.2003(15) 1 calc R . P A 2
H50D H 0.429248 0.402451 -0.078245 0.072 Uiso 0.2003(15) 1 calc R . P A 2
C54A C 0.734(2) 0.305(4) 0.310(4) 0.0667(14) Uani 0.2003(15) 1 d D . P A 2
H54A H 0.731858 0.326071 0.372354 0.080 Uiso 0.2003(15) 1 calc R . P A 2
H54B H 0.678039 0.252428 0.290393 0.080 Uiso 0.2003(15) 1 calc R . P A 2
C51 C 0.44525(19) 0.26428(17) -0.14209(13) 0.0648(5) Uani 1 1 d . . . . .
H51A H 0.472103 0.291946 -0.194317 0.078 Uiso 1 1 calc R . . . .
H51B H 0.481799 0.203424 -0.127336 0.078 Uiso 1 1 calc R . . . .
C52 C 0.3328(2) 0.2329(2) -0.16549(19) 0.0949(9) Uani 1 1 d . . . . .
H52A H 0.305651 0.204023 -0.114631 0.142 Uiso 1 1 calc R . . . .
H52B H 0.323476 0.182157 -0.214932 0.142 Uiso 1 1 calc R . . . .
H52C H 0.296083 0.292245 -0.182112 0.142 Uiso 1 1 calc R . . . .
C55 C 0.8265(3) 0.3117(3) 0.3631(3) 0.0913(10) Uani 0.7997(15) 1 d D . P A 1
H55A H 0.831213 0.248147 0.394164 0.110 Uiso 0.7997(15) 1 calc R . P A 1
H55B H 0.820434 0.367300 0.407130 0.110 Uiso 0.7997(15) 1 calc R . P A 1
C56 C 0.9226(8) 0.3327(14) 0.3213(10) 0.140(3) Uani 0.7997(15) 1 d D . P A 1
H56A H 0.982031 0.337027 0.366571 0.211 Uiso 0.7997(15) 1 calc R . P A 1
H56B H 0.919443 0.397034 0.292430 0.211 Uiso 0.7997(15) 1 calc R . P A 1
H56C H 0.928853 0.277909 0.277540 0.211 Uiso 0.7997(15) 1 calc R . P A 1
C54 C 0.7339(5) 0.3023(11) 0.2977(8) 0.0667(14) Uani 0.7997(15) 1 d D . P A 1
H54C H 0.738753 0.244326 0.255591 0.080 Uiso 0.7997(15) 1 calc R . P A 1
H54D H 0.673218 0.287064 0.328391 0.080 Uiso 0.7997(15) 1 calc R . P A 1
C55A C 0.8406(11) 0.2667(11) 0.2956(11) 0.0913(10) Uani 0.2003(15) 1 d D . P A
2
H55C H 0.847247 0.199140 0.319591 0.110 Uiso 0.2003(15) 1 calc R . P A 2
H55D H 0.846946 0.260577 0.231916 0.110 Uiso 0.2003(15) 1 calc R . P A 2
C56A C 0.926(4) 0.343(6) 0.343(5) 0.140(3) Uani 0.2003(15) 1 d D . P A 2
H56D H 0.923677 0.407546 0.314221 0.211 Uiso 0.2003(15) 1 calc R . P A 2
H56E H 0.992599 0.316193 0.339773 0.211 Uiso 0.2003(15) 1 calc R . P A 2
H56F H 0.914849 0.353984 0.404573 0.211 Uiso 0.2003(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3915(19) . ?
O1 C29 1.430(2) . ?
O2 C5 1.3965(18) . ?
O2 C33 1.433(2) . ?
C1 H1 0.9400 . ?
C1 C2 1.388(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.391(2) . ?
C2 C28 1.517(2) . ?
C3 C4 1.397(2) . ?
C4 C5 1.394(2) . ?
C4 C32 1.509(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.519(2) . ?
C7 H7AA 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7BC 0.9800 . ?
C7 H7BD 0.9800 . ?
C7 C9 1.512(5) . ?
C7 C9A 1.51(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 C27 1.538(5) . ?
C28 C27A 1.40(2) . ?
O3 C10 1.392(3) . ?
O3 C36 1.450(9) . ?
O4 C12 1.387(3) . ?
O4 C40 1.410(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.391(3) . ?
C8 C13 1.398(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.402(3) . ?
C11 C12 1.406(4) . ?
C11 C39 1.506(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.516(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C16 1.501(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
O3A C10A 1.392(8) . ?
O3A C36 1.40(4) . ?
O4A C12A 1.391(8) . ?
O4A C40 1.690(16) . ?
C8A H8A 0.9400 . ?
C8A C9A 1.389(8) . ?
C8A C13A 1.398(8) . ?
C9A C10A 1.396(9) . ?
C10A C11A 1.406(8) . ?
C11A C12A 1.403(8) . ?
C11A C39A 1.507(8) . ?
C12A C13A 1.391(9) . ?
C13A C14A 1.517(8) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A C16 1.59(3) . ?
C39A H39D 0.9700 . ?
C39A H39E 0.9700 . ?
C39A H39F 0.9700 . ?
O5 C17 1.384(3) . ?
O5 C43 1.429(3) . ?
O6 C19 1.383(3) . ?
O6 C47 1.431(4) . ?
C15 H15 0.9400 . ?
C15 C16 1.396(13) . ?
C15 C20 1.391(13) . ?
C16 C17 1.395(3) . ?
C16 C15A 1.36(6) . ?
C16 C17A 1.414(13) . ?
C17 C18 1.398(4) . ?
C18 C19 1.401(4) . ?
C18 C46 1.511(3) . ?
C19 C20 1.398(3) . ?
C20 C15A 1.39(6) . ?
C20 C19A 1.412(12) . ?
C20 C21 1.510(14) . ?
C20 C21A 1.57(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
O5A C17A 1.429(15) . ?
O5A C43A 1.399(15) . ?
O6A C19A 1.448(15) . ?
O6A C47A 1.437(16) . ?
C15A H15A 0.9400 . ?
C17A C18A 1.360(17) . ?
C18A C19A 1.361(16) . ?
C18A C46A 1.565(15) . ?
C46A H46D 0.9700 . ?
C46A H46E 0.9700 . ?
C46A H46F 0.9700 . ?
O7 C24 1.398(3) . ?
O7 C50 1.436(15) . ?
O8 C26 1.388(4) . ?
O8 C54 1.390(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C23 1.507(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.394(3) . ?
C22 C27 1.390(3) . ?
C23 C24 1.390(4) . ?
C24 C25 1.396(3) . ?
C25 C26 1.405(3) . ?
C25 C53 1.510(4) . ?
C26 C27 1.394(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
O7A C24A 1.401(9) . ?
O7A C50 1.47(6) . ?
O8A C26A 1.390(10) . ?
O8A C54A 1.68(7) . ?
C21A H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A C23A 1.510(8) . ?
C22A H22A 0.9400 . ?
C22A C23A 1.391(8) . ?
C22A C27A 1.390(8) . ?
C23A C24A 1.393(9) . ?
C24A C25A 1.401(8) . ?
C25A C26A 1.405(8) . ?
C25A C53A 1.512(9) . ?
C26A C27A 1.397(8) . ?
C53A H53D 0.9700 . ?
C53A H53E 0.9700 . ?
C53A H53F 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.490(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.518(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.499(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.485(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 C37 1.511(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.491(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 C41 1.511(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.459(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44 1.515(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.428(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A C44A 1.476(19) . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A C45A 1.58(4) . ?
C45A H45D 0.9700 . ?
C45A H45E 0.9700 . ?
C45A H45F 0.9700 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.488(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.455(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C47A H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A C48A 1.50(2) . ?
C48A H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A C49A 1.68(3) . ?
C49A H49D 0.9700 . ?
C49A H49E 0.9700 . ?
C49A H49F 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 C51 1.512(3) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A C55A 1.544(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C52 1.493(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.487(13) . ?
C55 C54 1.463(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C54 H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C55A H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A C56A 1.53(2) . ?
C56A H56D 0.9700 . ?
C56A H56E 0.9700 . ?
C56A H56F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C29 113.53(13) . . ?
C5 O2 C33 112.86(12) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C6 122.41(14) . . ?
C6 C1 H1 118.8 . . ?
C1 C2 C3 117.84(14) . . ?
C1 C2 C28 121.63(13) . . ?
C3 C2 C28 120.51(14) . . ?
O1 C3 C4 118.92(13) . . ?
C2 C3 O1 118.72(14) . . ?
C2 C3 C4 122.31(14) . . ?
C3 C4 C32 121.16(15) . . ?
C5 C4 C3 117.37(14) . . ?
C5 C4 C32 121.45(14) . . ?
C4 C5 O2 119.35(13) . . ?
C4 C5 C6 122.35(14) . . ?
C6 C5 O2 118.28(14) . . ?
C1 C6 C5 117.69(14) . . ?
C1 C6 C7 121.41(13) . . ?
C5 C6 C7 120.89(13) . . ?
C6 C7 H7AA 108.6 . . ?
C6 C7 H7AB 108.6 . . ?
C6 C7 H7BC 110.0 . . ?
C6 C7 H7BD 110.0 . . ?
H7AA C7 H7AB 107.5 . . ?
H7BC C7 H7BD 108.4 . . ?
C9 C7 C6 114.8(5) . . ?
C9 C7 H7AA 108.6 . . ?
C9 C7 H7AB 108.6 . . ?
C9A C7 C6 109(2) . . ?
C9A C7 H7BC 110.0 . . ?
C9A C7 H7BD 110.0 . . ?
C2 C28 H28A 108.3 . . ?
C2 C28 H28B 108.3 . . ?
C2 C28 H28C 108.6 . . ?
C2 C28 H28D 108.6 . . ?
C2 C28 C27 116.0(9) . . ?
H28A C28 H28B 107.4 . . ?
H28C C28 H28D 107.6 . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C27A C28 C2 115(4) . . ?
C27A C28 H28C 108.6 . . ?
C27A C28 H28D 108.6 . . ?
C10 O3 C36 113.7(9) . . ?
C12 O4 C40 114.7(3) . . ?
C9 C8 H8 119.0 . . ?
C9 C8 C13 122.0(3) . . ?
C13 C8 H8 119.0 . . ?
C8 C9 C7 121.6(4) . . ?
C8 C9 C10 118.1(3) . . ?
C10 C9 C7 120.2(4) . . ?
O3 C10 C9 119.6(3) . . ?
O3 C10 C11 118.4(3) . . ?
C9 C10 C11 122.0(3) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C39 121.2(3) . . ?
C12 C11 C39 121.1(3) . . ?
O4 C12 C11 118.5(3) . . ?
O4 C12 C13 119.5(3) . . ?
C13 C12 C11 121.7(3) . . ?
C8 C13 C14 120.2(3) . . ?
C12 C13 C8 118.3(3) . . ?
C12 C13 C14 121.4(3) . . ?
C13 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C14 C13 117.5(10) . . ?
C16 C14 H14A 107.9 . . ?
C16 C14 H14B 107.9 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10A O3A C36 116(4) . . ?
C12A O4A C40 107.9(17) . . ?
C9A C8A H8A 119.0 . . ?
C9A C8A C13A 122.1(10) . . ?
C13A C8A H8A 119.0 . . ?
C8A C9A C7 113.7(16) . . ?
C8A C9A C10A 117.6(11) . . ?
C10A C9A C7 126.9(18) . . ?
O3A C10A C9A 119.2(13) . . ?
O3A C10A C11A 117.8(12) . . ?
C9A C10A C11A 121.5(13) . . ?
C10A C11A C39A 119.4(11) . . ?
C12A C11A C10A 117.3(10) . . ?
C12A C11A C39A 123.0(11) . . ?
O4A C12A C11A 119.5(10) . . ?
C13A C12A O4A 118.7(11) . . ?
C13A C12A C11A 121.4(9) . . ?
C8A C13A C14A 119.5(11) . . ?
C12A C13A C8A 118.5(10) . . ?
C12A C13A C14A 121.5(14) . . ?
C13A C14A H14C 109.6 . . ?
C13A C14A H14D 109.6 . . ?
C13A C14A C16 110(4) . . ?
H14C C14A H14D 108.1 . . ?
C16 C14A H14C 109.6 . . ?
C16 C14A H14D 109.6 . . ?
C11A C39A H39D 109.5 . . ?
C11A C39A H39E 109.5 . . ?
C11A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C17 O5 C43 115.0(2) . . ?
C19 O6 C47 114.2(2) . . ?
C16 C15 H15 119.3 . . ?
C20 C15 H15 119.3 . . ?
C20 C15 C16 121.5(8) . . ?
C15 C16 C14 122.2(5) . . ?
C17 C16 C14 119.1(3) . . ?
C17 C16 C15 118.6(5) . . ?
C15A C16 C14A 122(2) . . ?
C15A C16 C17A 115(2) . . ?
C17A C16 C14A 122.4(11) . . ?
O5 C17 C16 118.5(2) . . ?
O5 C17 C18 119.7(2) . . ?
C16 C17 C18 121.8(2) . . ?
C17 C18 C19 117.7(2) . . ?
C17 C18 C46 121.6(2) . . ?
C19 C18 C46 120.7(2) . . ?
O6 C19 C18 119.2(2) . . ?
O6 C19 C20 118.8(2) . . ?
C20 C19 C18 122.1(2) . . ?
C15 C20 C19 118.3(5) . . ?
C15 C20 C21 122.3(6) . . ?
C19 C20 C21 119.3(3) . . ?
C15A C20 C19A 115(2) . . ?
C15A C20 C21A 120(3) . . ?
C19A C20 C21A 124.7(15) . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43A O5A C17A 114.5(9) . . ?
C47A O6A C19A 114.8(9) . . ?
C16 C15A C20 125(4) . . ?
C16 C15A H15A 117.7 . . ?
C20 C15A H15A 117.7 . . ?
C16 C17A O5A 118.1(10) . . ?
C18A C17A C16 124.2(10) . . ?
C18A C17A O5A 117.7(10) . . ?
C17A C18A C19A 116.2(10) . . ?
C17A C18A C46A 121.9(10) . . ?
C19A C18A C46A 121.6(10) . . ?
C20 C19A O6A 118.4(9) . . ?
C18A C19A C20 123.9(10) . . ?
C18A C19A O6A 117.7(10) . . ?
C18A C46A H46D 109.5 . . ?
C18A C46A H46E 109.5 . . ?
C18A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C24 O7 C50 110.2(9) . . ?
C26 O8 C54 117.6(11) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C21 C20 113.5(10) . . ?
C23 C21 H21A 108.9 . . ?
C23 C21 H21B 108.9 . . ?
C23 C22 H22 118.9 . . ?
C27 C22 H22 118.9 . . ?
C27 C22 C23 122.1(3) . . ?
C22 C23 C21 120.6(3) . . ?
C24 C23 C21 121.6(3) . . ?
C24 C23 C22 117.8(3) . . ?
C23 C24 O7 118.8(3) . . ?
C23 C24 C25 122.3(2) . . ?
C25 C24 O7 118.6(3) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C53 121.5(3) . . ?
C26 C25 C53 120.7(3) . . ?
O8 C26 C25 119.8(3) . . ?
O8 C26 C27 118.7(3) . . ?
C27 C26 C25 121.5(3) . . ?
C22 C27 C28 120.7(4) . . ?
C22 C27 C26 118.3(3) . . ?
C26 C27 C28 120.9(4) . . ?
C25 C53 H53A 109.5 . . ?
C25 C53 H53B 109.5 . . ?
C25 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24A O7A C50 127(4) . . ?
C26A O8A C54A 102(4) . . ?
C20 C21A H21C 108.2 . . ?
C20 C21A H21D 108.2 . . ?
H21C C21A H21D 107.4 . . ?
C23A C21A C20 116(4) . . ?
C23A C21A H21C 108.2 . . ?
C23A C21A H21D 108.2 . . ?
C23A C22A H22A 118.6 . . ?
C27A C22A H22A 118.6 . . ?
C27A C22A C23A 122.8(10) . . ?
C22A C23A C21A 120.6(12) . . ?
C22A C23A C24A 117.7(10) . . ?
C24A C23A C21A 120.8(13) . . ?
O7A C24A C25A 117.7(12) . . ?
C23A C24A O7A 117.9(13) . . ?
C23A C24A C25A 121.7(10) . . ?
C24A C25A C26A 117.9(9) . . ?
C24A C25A C53A 120.7(12) . . ?
C26A C25A C53A 120.6(12) . . ?
O8A C26A C25A 119.7(14) . . ?
O8A C26A C27A 117.9(15) . . ?
C27A C26A C25A 121.7(9) . . ?
C22A C27A C28 118.2(18) . . ?
C22A C27A C26A 117.7(11) . . ?
C26A C27A C28 123.9(17) . . ?
C25A C53A H53D 109.5 . . ?
C25A C53A H53E 109.5 . . ?
C25A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
O1 C29 H29A 109.9 . . ?
O1 C29 H29B 109.9 . . ?
O1 C29 C30 109.11(17) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.0(2) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
O2 C33 C34 109.24(16) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.9(2) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C37 108.3(3) . . ?
O3A C36 H36C 109.6 . . ?
O3A C36 H36D 109.6 . . ?
O3A C36 C37 110.2(12) . . ?
H36A C36 H36B 108.4 . . ?
H36C C36 H36D 108.1 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C37 C36 H36C 109.6 . . ?
C37 C36 H36D 109.6 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.6(3) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
O4 C40 C41 109.1(2) . . ?
O4A C40 H40C 110.4 . . ?
O4A C40 H40D 110.4 . . ?
H40A C40 H40B 108.3 . . ?
H40C C40 H40D 108.6 . . ?
C41 C40 O4A 106.4(6) . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C41 C40 H40C 110.4 . . ?
C41 C40 H40D 110.4 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 113.1(2) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.6(3) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.5(4) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5A C43A H43C 109.4 . . ?
O5A C43A H43D 109.4 . . ?
O5A C43A C44A 111.2(11) . . ?
H43C C43A H43D 108.0 . . ?
C44A C43A H43C 109.4 . . ?
C44A C43A H43D 109.4 . . ?
C43A C44A H44C 110.9 . . ?
C43A C44A H44D 110.9 . . ?
C43A C44A C45A 104.3(16) . . ?
H44C C44A H44D 108.9 . . ?
C45A C44A H44C 110.9 . . ?
C45A C44A H44D 110.9 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
O6 C47 H47A 109.6 . . ?
O6 C47 H47B 109.6 . . ?
O6 C47 C48 110.2(3) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.7(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6A C47A H47C 108.3 . . ?
O6A C47A H47D 108.3 . . ?
O6A C47A C48A 115.8(12) . . ?
H47C C47A H47D 107.4 . . ?
C48A C47A H47C 108.3 . . ?
C48A C47A H47D 108.3 . . ?
C47A C48A H48C 109.2 . . ?
C47A C48A H48D 109.2 . . ?
C47A C48A C49A 112.0(14) . . ?
H48C C48A H48D 107.9 . . ?
C49A C48A H48C 109.2 . . ?
C49A C48A H48D 109.2 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C50 H50A 110.2 . . ?
O7 C50 H50B 110.2 . . ?
O7 C50 C51 107.3(3) . . ?
O7A C50 H50C 108.8 . . ?
O7A C50 H50D 108.8 . . ?
O7A C50 C51 113.7(16) . . ?
H50A C50 H50B 108.5 . . ?
H50C C50 H50D 107.7 . . ?
C51 C50 H50A 110.2 . . ?
C51 C50 H50B 110.2 . . ?
C51 C50 H50C 108.8 . . ?
C51 C50 H50D 108.8 . . ?
O8A C54A H54A 111.4 . . ?
O8A C54A H54B 111.4 . . ?
H54A C54A H54B 109.3 . . ?
C55A C54A O8A 102(3) . . ?
C55A C54A H54A 111.4 . . ?
C55A C54A H54B 111.4 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 114.1(2) . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C54 C55 C56 112.1(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C54 C55 113.7(9) . . ?
O8 C54 H54C 108.8 . . ?
O8 C54 H54D 108.8 . . ?
C55 C54 H54C 108.8 . . ?
C55 C54 H54D 108.8 . . ?
H54C C54 H54D 107.7 . . ?
C54A C55A H55C 109.9 . . ?
C54A C55A H55D 109.9 . . ?
H55C C55A H55D 108.3 . . ?
C56A C55A C54A 109(2) . . ?
C56A C55A H55C 109.9 . . ?
C56A C55A H55D 109.9 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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 C3 C4 C5 178.40(13) . . . . ?
O1 C3 C4 C32 0.0(2) . . . . ?
O1 C29 C30 C31 179.5(2) . . . . ?
O2 C5 C6 C1 177.91(13) . . . . ?
O2 C5 C6 C7 -0.8(2) . . . . ?
O2 C33 C34 C35 -65.5(3) . . . . ?
C1 C2 C3 O1 -177.07(14) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C28 C27 -25.4(4) . . . . ?
C1 C2 C28 C27A -26.5(18) . . . . ?
C1 C6 C7 C9 28.3(4) . . . . ?
C1 C6 C7 C9A 29.7(12) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C2 C1 C6 C7 -179.65(15) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C32 -177.65(16) . . . . ?
C2 C28 C27 C22 106.6(18) . . . . ?
C2 C28 C27 C26 -75(2) . . . . ?
C2 C28 C27A C22A 111(7) . . . . ?
C2 C28 C27A C26A -74(9) . . . . ?
C3 O1 C29 C30 179.31(17) . . . . ?
C3 C2 C28 C27 155.8(4) . . . . ?
C3 C2 C28 C27A 154.7(18) . . . . ?
C3 C4 C5 O2 -179.07(13) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 -178.92(15) . . . . ?
C5 O2 C33 C34 -163.20(17) . . . . ?
C5 C6 C7 C9 -153.0(3) . . . . ?
C5 C6 C7 C9A -151.7(12) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C6 C1 C2 C28 179.39(15) . . . . ?
C6 C7 C9 C8 -103.0(10) . . . . ?
C6 C7 C9 C10 72.0(12) . . . . ?
C6 C7 C9A C8A -107(4) . . . . ?
C6 C7 C9A C10A 89(6) . . . . ?
C7 C9 C10 O3 5.5(19) . . . . ?
C7 C9 C10 C11 -175.2(13) . . . . ?
C7 C9A C10A O3A -17(9) . . . . ?
C7 C9A C10A C11A 177(6) . . . . ?
C28 C2 C3 O1 1.7(2) . . . . ?
C28 C2 C3 C4 179.35(15) . . . . ?
O3 C10 C11 C12 -178.1(13) . . . . ?
O3 C10 C11 C39 2(2) . . . . ?
O3 C36 C37 C38 -72.5(4) . . . . ?
O4 C12 C13 C8 -180.0(12) . . . . ?
O4 C12 C13 C14 1(2) . . . . ?
O4 C40 C41 C42 65.1(3) . . . . ?
C8 C9 C10 O3 -179.3(12) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C13 C14 C16 99.1(17) . . . . ?
C9 C8 C13 C12 -3(2) . . . . ?
C9 C8 C13 C14 176.0(13) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C9 C10 C11 C39 -177.2(14) . . . . ?
C10 O3 C36 C37 169.2(3) . . . . ?
C10 C11 C12 O4 -180.0(12) . . . . ?
C10 C11 C12 C13 -6(2) . . . . ?
C11 C12 C13 C8 6(2) . . . . ?
C11 C12 C13 C14 -173.2(14) . . . . ?
C12 O4 C40 C41 176.0(3) . . . . ?
C12 C13 C14 C16 -82.1(17) . . . . ?
C13 C8 C9 C7 175.2(13) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C13 C14 C16 C15 -7.0(5) . . . . ?
C13 C14 C16 C17 173.8(3) . . . . ?
C14 C16 C17 O5 3.0(3) . . . . ?
C14 C16 C17 C18 -178.5(3) . . . . ?
C39 C11 C12 O4 -0.1(19) . . . . ?
C39 C11 C12 C13 174.3(15) . . . . ?
O3A C10A C11A C12A 178(6) . . . . ?
O3A C10A C11A C39A 5(10) . . . . ?
O3A C36 C37 C38 -63.5(12) . . . . ?
O4A C12A C13A C8A -176(5) . . . . ?
O4A C12A C13A C14A 13(10) . . . . ?
O4A C40 C41 C42 55.2(8) . . . . ?
C8A C9A C10A O3A 180(5) . . . . ?
C8A C9A C10A C11A 14(9) . . . . ?
C8A C13A C14A C16 110(7) . . . . ?
C9A C8A C13A C12A 2(11) . . . . ?
C9A C8A C13A C14A 173(6) . . . . ?
C9A C10A C11A C12A -15(10) . . . . ?
C9A C10A C11A C39A 171(6) . . . . ?
C10A O3A C36 C37 175.6(11) . . . . ?
C10A C11A C12A O4A -177(5) . . . . ?
C10A C11A C12A C13A 10(10) . . . . ?
C11A C12A C13A C8A -4(11) . . . . ?
C11A C12A C13A C14A -175(6) . . . . ?
C12A O4A C40 C41 169.8(11) . . . . ?
C12A C13A C14A C16 -79(8) . . . . ?
C13A C8A C9A C7 -172(6) . . . . ?
C13A C8A C9A C10A -7(9) . . . . ?
C13A C14A C16 C15A -36(2) . . . . ?
C13A C14A C16 C17A 143.8(16) . . . . ?
C14A C16 C15A C20 -179.0(11) . . . . ?
C14A C16 C17A O5A -2.5(15) . . . . ?
C14A C16 C17A C18A 176.4(13) . . . . ?
C39A C11A C12A O4A -4(9) . . . . ?
C39A C11A C12A C13A -176(7) . . . . ?
O5 C17 C18 C19 177.0(2) . . . . ?
O5 C17 C18 C46 0.0(4) . . . . ?
O5 C43 C44 C45 -72.7(5) . . . . ?
O6 C19 C20 C15 177.7(3) . . . . ?
O6 C19 C20 C21 0.7(4) . . . . ?
O6 C47 C48 C49 -72.5(4) . . . . ?
C15 C16 C17 O5 -176.2(3) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C15 C20 C21 C23 13.1(6) . . . . ?
C16 C15 C20 C19 1.7(5) . . . . ?
C16 C15 C20 C21 178.6(4) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C18 C46 -178.4(3) . . . . ?
C16 C17A C18A C19A 8.1(16) . . . . ?
C16 C17A C18A C46A -178.8(10) . . . . ?
C17 O5 C43 C44 174.4(2) . . . . ?
C17 C18 C19 O6 -177.9(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C18 C19 C20 C21 -177.9(4) . . . . ?
C19 O6 C47 C48 -174.6(3) . . . . ?
C19 C20 C21 C23 -170.1(3) . . . . ?
C20 C15 C16 C14 178.4(3) . . . . ?
C20 C15 C16 C17 -2.4(5) . . . . ?
C20 C21 C23 C22 -97.6(15) . . . . ?
C20 C21 C23 C24 83.8(14) . . . . ?
C20 C21A C23A C22A -107(6) . . . . ?
C20 C21A C23A C24A 62(6) . . . . ?
C46 C18 C19 O6 -0.9(4) . . . . ?
C46 C18 C19 C20 177.7(3) . . . . ?
O5A C17A C18A C19A -172.9(9) . . . . ?
O5A C17A C18A C46A 0.1(16) . . . . ?
O5A C43A C44A C45A 74(2) . . . . ?
O6A C47A C48A C49A 42(2) . . . . ?
C15A C16 C17A O5A 177.2(8) . . . . ?
C15A C16 C17A C18A -3.9(13) . . . . ?
C15A C20 C19A O6A -172.3(8) . . . . ?
C15A C20 C19A C18A 7.8(12) . . . . ?
C15A C20 C21A C23A 33(3) . . . . ?
C17A C16 C15A C20 1.3(10) . . . . ?
C17A O5A C43A C44A -175.2(11) . . . . ?
C17A C18A C19A C20 -10.2(15) . . . . ?
C17A C18A C19A O6A 169.9(9) . . . . ?
C19A C20 C15A C16 -3.1(10) . . . . ?
C19A C20 C21A C23A -141(2) . . . . ?
C19A O6A C47A C48A 174.2(12) . . . . ?
C46A C18A C19A C20 176.7(10) . . . . ?
C46A C18A C19A O6A -3.2(16) . . . . ?
O7 C24 C25 C26 -174.6(14) . . . . ?
O7 C24 C25 C53 3.2(14) . . . . ?
O7 C50 C51 C52 68.1(5) . . . . ?
O8 C26 C27 C28 5(3) . . . . ?
O8 C26 C27 C22 -176(2) . . . . ?
C21 C23 C24 O7 -4.1(19) . . . . ?
C21 C23 C24 C25 -177.4(11) . . . . ?
C22 C23 C24 O7 177.2(14) . . . . ?
C22 C23 C24 C25 4.0(19) . . . . ?
C23 C22 C27 C28 176.1(16) . . . . ?
C23 C22 C27 C26 -3(3) . . . . ?
C23 C24 C25 C26 -1.4(17) . . . . ?
C23 C24 C25 C53 176.4(12) . . . . ?
C24 O7 C50 C51 167.9(3) . . . . ?
C24 C25 C26 O8 178.0(14) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C28 -173.3(17) . . . . ?
C25 C26 C27 C22 5(3) . . . . ?
C26 O8 C54 C55 -160.6(6) . . . . ?
C27 C22 C23 C21 179.3(17) . . . . ?
C27 C22 C23 C24 -2(3) . . . . ?
C53 C25 C26 O8 0(3) . . . . ?
C53 C25 C26 C27 178.7(18) . . . . ?
O7A C24A C25A C26A 167(6) . . . . ?
O7A C24A C25A C53A -3(6) . . . . ?
O7A C50 C51 C52 66.4(16) . . . . ?
O8A C26A C27A C28 -8(13) . . . . ?
O8A C26A C27A C22A 167(8) . . . . ?
O8A C54A C55A C56A 72(5) . . . . ?
C21A C20 C15A C16 -177.4(15) . . . . ?
C21A C20 C19A O6A 1.7(18) . . . . ?
C21A C20 C19A C18A -178.2(16) . . . . ?
C21A C23A C24A O7A 22(8) . . . . ?
C21A C23A C24A C25A -178(5) . . . . ?
C22A C23A C24A O7A -169(6) . . . . ?
C22A C23A C24A C25A -8(8) . . . . ?
C23A C22A C27A C28 177(7) . . . . ?
C23A C22A C27A C26A 2(13) . . . . ?
C23A C24A C25A C26A 7(7) . . . . ?
C23A C24A C25A C53A -163(5) . . . . ?
C24A O7A C50 C51 164.6(19) . . . . ?
C24A C25A C26A O8A -171(6) . . . . ?
C24A C25A C26A C27A 0(11) . . . . ?
C25A C26A C27A C28 -178(8) . . . . ?
C25A C26A C27A C22A -4(13) . . . . ?
C26A O8A C54A C55A 147(2) . . . . ?
C27A C22A C23A C21A 174(7) . . . . ?
C27A C22A C23A C24A 4(11) . . . . ?
C53A C25A C26A O8A -1(11) . . . . ?
C53A C25A C26A C27A 169(7) . . . . ?
C29 O1 C3 C2 -95.51(18) . . . . ?
C29 O1 C3 C4 86.80(18) . . . . ?
C33 O2 C5 C4 -88.22(18) . . . . ?
C33 O2 C5 C6 93.61(18) . . . . ?
C36 O3 C10 C9 92.0(13) . . . . ?
C36 O3 C10 C11 -87.3(15) . . . . ?
C36 O3A C10A C9A 94(6) . . . . ?
C36 O3A C10A C11A -100(6) . . . . ?
C40 O4 C12 C11 -83.5(11) . . . . ?
C40 O4 C12 C13 102.0(12) . . . . ?
C40 O4A C12A C11A -68(5) . . . . ?
C40 O4A C12A C13A 105(5) . . . . ?
C43 O5 C17 C16 -98.5(3) . . . . ?
C43 O5 C17 C18 83.1(3) . . . . ?
C43A O5A C17A C16 85.5(11) . . . . ?
C43A O5A C17A C18A -93.5(12) . . . . ?
C47 O6 C19 C18 -90.1(3) . . . . ?
C47 O6 C19 C20 91.3(3) . . . . ?
C47A O6A C19A C20 -80.9(11) . . . . ?
C47A O6A C19A C18A 99.1(12) . . . . ?
C32 C4 C5 O2 -0.6(2) . . . . ?
C32 C4 C5 C6 177.48(16) . . . . ?
C50 O7 C24 C23 97.9(11) . . . . ?
C50 O7 C24 C25 -88.6(8) . . . . ?
C50 O7A C24A C23A 85(5) . . . . ?
C50 O7A C24A C25A -76(4) . . . . ?
C54A O8A C26A C25A -86(8) . . . . ?
C54A O8A C26A C27A 103(8) . . . . ?
C56 C55 C54 O8 -59.7(11) . . . . ?
C54 O8 C26 C25 -77(2) . . . . ?
C54 O8 C26 C27 103.9(18) . . . . ?

_olex2_date_sample_data_collection 2019-01-02
_olex2_date_sample_submission    2019-01-02
_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_kad1r
_database_code_depnum_ccdc_archive 'CCDC 2015310'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H80 O8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8417(3)
_cell_length_b                   12.7268(6)
_cell_length_c                   15.2879(6)
_cell_angle_alpha                104.555(4)
_cell_angle_beta                 99.233(3)
_cell_angle_gamma                98.058(4)
_cell_volume                     1248.84(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      70.3740
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 9 0.0029
0 0 -9 0.0109
-4 1 1 0.1911
4 -1 -1 0.1911
0 -8 1 0.0157
0 8 -1 0.0117

_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.014
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 9.0000 0.9551 0.0525 0.0346
-0.0000 -0.0000 -9.0000 -0.9551 -0.0525 -0.0346
-4.0000 1.0000 1.0000 -0.0625 -0.2926 0.8509
4.0000 -1.0000 -1.0000 0.0625 0.2926 -0.8509
0.0000 -8.0000 1.0000 -0.1166 -0.9361 -0.3144
-0.0000 8.0000 -1.0000 0.1166 0.9361 0.3144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19839
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        70.632
_diffrn_reflns_theta_max         70.632
_diffrn_reflns_theta_min         3.654
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00   10.00    --  -42.46  37.00  30.00   99
  2  ω    -67.00  32.00   1.00   10.00    --  -42.46  37.00-180.00   99
  3  ω   -117.00 -18.00   1.00   10.00    --  -42.46 -37.00-150.00   99
  4  ω      1.00  83.00   1.00   10.00    --   42.46 -99.00 120.00   82
  5  ω     28.00 129.00   1.00   40.00    --  100.00 -61.00 150.00  101
  6  ω     72.00 176.00   1.00   40.00    --  100.00  30.00 -30.00  104
  7  ω     72.00 176.00   1.00   40.00    --  100.00  30.00-120.00  104
  8  ω     27.00 118.00   1.00   40.00    --  100.00-125.00  90.00   91
  9  ω     27.00 118.00   1.00   40.00    --  100.00-125.00 150.00   91
 10  ω     27.00 126.00   1.00   40.00    --  100.00 -45.00 -30.00   99
 11  ω     24.00 128.00   1.00   40.00    --  100.00 -30.00 -90.00  104
 12  ω     74.00 173.00   1.00   40.00    --  100.00  45.00 -60.00   99
 13  ω     27.00 118.00   1.00   40.00    --  100.00-125.00 -60.00   91
 14  ω     24.00 133.00   1.00   40.00    --  100.00 -77.00 -60.00  109
 15  ω     17.00 110.00   1.00   40.00    --  100.00 -94.00 150.00   93
 16  ω   -115.00 -14.00   1.00   10.00    --  -42.46 -57.00 150.00  101
 17  ω    -67.00  32.00   1.00   10.00    --  -42.46  37.00 -60.00   99
 18  ω   -115.00 -14.00   1.00   10.00    --  -42.46 -57.00  60.00  101
 19  ω   -119.00 -10.00   1.00   10.00    --  -42.46 -77.00   0.00  109
 20  ω     71.00 172.00   1.00   40.00    --  100.00  61.00 -30.00  101
 21  ω     71.00 172.00   1.00   40.00    --  100.00  61.00 150.00  101
 22  ω     71.00 172.00   1.00   40.00    --  100.00  61.00   0.00  101
 23  ω     71.00 172.00   1.00   40.00    --  100.00  61.00  30.00  101
 24  ω     72.00 176.00   1.00   40.00    --  100.00  30.00  90.00  104
 25  ω     71.00  95.00   1.00   40.00    --  100.00  61.00-180.00   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0491180000
_diffrn_orient_matrix_UB_12      0.0278448000
_diffrn_orient_matrix_UB_13      0.1061222000
_diffrn_orient_matrix_UB_21      0.1040403000
_diffrn_orient_matrix_UB_22      0.1177379000
_diffrn_orient_matrix_UB_23      0.0058355000
_diffrn_orient_matrix_UB_31      -0.2018226000
_diffrn_orient_matrix_UB_32      0.0397745000
_diffrn_orient_matrix_UB_33      0.0038396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4745
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.205
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.018
_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)+(0.0477P)²+0.3276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8)
3.c Disordered Me refined as rotating group:
 C25(H25A,H25B,H25C,H25D,H25E,H25F)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.29225(13) 0.75149(7) 0.34575(5) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.80675(13) 0.87733(7) 0.62189(6) 0.0215(2) Uani 1 1 d . . . . .
O3 O 0.86211(14) 0.76244(7) 0.88108(6) 0.0221(2) Uani 1 1 d . . . . .
O4 O 1.14187(13) 0.44306(7) 0.77047(6) 0.0212(2) Uani 1 1 d . . . . .
C1 C 0.34773(19) 0.66617(10) 0.55840(8) 0.0195(3) Uani 1 1 d . . . . .
H1 H 0.278145 0.615355 0.584195 0.023 Uiso 1 1 calc R . . . .
C2 C 0.26545(19) 0.67052(10) 0.47013(8) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.36764(19) 0.74750(10) 0.43437(8) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.55078(19) 0.81616(10) 0.48291(8) 0.0197(3) Uani 1 1 d . . . . .
C5 C 0.62931(19) 0.80715(10) 0.57069(8) 0.0189(2) Uani 1 1 d . . . . .
C6 C 0.52862(19) 0.73382(10) 0.61011(8) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.6044(2) 0.73310(10) 0.70844(8) 0.0209(3) Uani 1 1 d . . . . .
H7A H 0.486216 0.713947 0.735105 0.025 Uiso 1 1 calc R . . . .
H7B H 0.673148 0.809083 0.744309 0.025 Uiso 1 1 calc R . . . .
C8 C 0.76973(19) 0.56733(10) 0.65063(8) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.691015 0.555133 0.590606 0.023 Uiso 1 1 calc R . . . .
C9 C 0.74783(19) 0.65507(10) 0.72208(8) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.86436(19) 0.67029(10) 0.80994(8) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.99678(19) 0.60082(10) 0.82765(8) 0.0209(3) Uani 1 1 d . . . . .
C12 C 1.01415(18) 0.51455(10) 0.75375(8) 0.0191(2) Uani 1 1 d . . . . .
C13 C 0.90336(19) 0.49701(10) 0.66448(8) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.92964(19) 0.40427(10) 0.58509(8) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.998158 0.437071 0.543191 0.024 Uiso 1 1 calc R . . . .
H14B H 1.018484 0.359133 0.610144 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1548(2) 0.82647(11) 0.33902(9) 0.0256(3) Uani 1 1 d . . . . .
H15A H 0.217359 0.901696 0.378963 0.031 Uiso 1 1 calc R . . . .
H15B H 0.029744 0.801591 0.358896 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1074(2) 0.82698(12) 0.23894(9) 0.0294(3) Uani 1 1 d . . . . .
H16A H -0.004855 0.867056 0.229936 0.035 Uiso 1 1 calc R . . . .
H16B H 0.061755 0.749857 0.199557 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2862(3) 0.88056(13) 0.20809(10) 0.0363(3) Uani 1 1 d . . . . .
H17A H 0.249977 0.873632 0.141941 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.400281 0.843740 0.219729 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.323951 0.958964 0.242639 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.6566(2) 0.89735(10) 0.44132(9) 0.0241(3) Uani 1 1 d . . . . .
H18A H 0.571746 0.951282 0.432392 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.681913 0.857795 0.381626 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.785173 0.935857 0.482865 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.98576(19) 0.83536(11) 0.60376(9) 0.0229(3) Uani 1 1 d . . . . .
H19A H 1.000046 0.832054 0.539751 0.028 Uiso 1 1 calc R . . . .
H19B H 0.976759 0.759848 0.611133 0.028 Uiso 1 1 calc R . . . .
C20 C 1.1649(2) 0.91205(11) 0.67145(9) 0.0242(3) Uani 1 1 d . . . . .
H20A H 1.159989 0.988818 0.669502 0.029 Uiso 1 1 calc R . . . .
H20B H 1.289909 0.893254 0.652035 0.029 Uiso 1 1 calc R . . . .
C21 C 1.1739(2) 0.90657(13) 0.77011(10) 0.0329(3) Uani 1 1 d . . . . .
H21A H 1.183989 0.831468 0.773167 0.049 Uiso 1 1 calc GR . . . .
H21B H 1.051426 0.925967 0.790233 0.049 Uiso 1 1 calc GR . . . .
H21C H 1.292154 0.958745 0.810583 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.7061(2) 0.75140(11) 0.93247(9) 0.0264(3) Uani 1 1 d . . . . .
H22A H 0.715281 0.689163 0.959927 0.032 Uiso 1 1 calc R . . . .
H22B H 0.571793 0.736840 0.891496 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7355(2) 0.85884(11) 1.00763(9) 0.0274(3) Uani 1 1 d . . . . .
H23A H 0.867688 0.870357 1.049593 0.033 Uiso 1 1 calc R . . . .
H23B H 0.629343 0.853814 1.044219 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7273(2) 0.95749(11) 0.96869(10) 0.0297(3) Uani 1 1 d . . . . .
H24A H 0.594442 0.948010 0.929279 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.831765 0.962600 0.932175 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.750261 1.025341 1.019563 0.045 Uiso 1 1 calc GR . . . .
C25 C 1.1175(2) 0.61900(12) 0.92359(9) 0.0278(3) Uani 1 1 d . . . . .
H25A H 1.192788 0.695208 0.946681 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25B H 1.211972 0.567693 0.921882 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25C H 1.026026 0.605902 0.964566 0.033 Uiso 0.637(17) 1 calc GR . P . .
H25D H 1.094403 0.550661 0.942072 0.033 Uiso 0.363(17) 1 calc GR . P . .
H25E H 1.075219 0.678176 0.966870 0.033 Uiso 0.363(17) 1 calc GR . P . .
H25F H 1.261165 0.639967 0.924186 0.033 Uiso 0.363(17) 1 calc GR . P . .
C26 C 1.34233(19) 0.47605(11) 0.75752(9) 0.0233(3) Uani 1 1 d . . . . .
H26A H 1.401886 0.551204 0.798413 0.028 Uiso 1 1 calc R . . . .
H26B H 1.338305 0.477357 0.692785 0.028 Uiso 1 1 calc R . . . .
C27 C 1.4680(2) 0.39487(11) 0.78005(9) 0.0268(3) Uani 1 1 d . . . . .
H27A H 1.602491 0.413076 0.765665 0.032 Uiso 1 1 calc R . . . .
H27B H 1.403552 0.319802 0.740327 0.032 Uiso 1 1 calc R . . . .
C28 C 1.4943(3) 0.39443(14) 0.88059(10) 0.0377(4) Uani 1 1 d . . . . .
H28A H 1.577036 0.340191 0.891252 0.057 Uiso 1 1 calc GR . . . .
H28B H 1.361812 0.374759 0.894998 0.057 Uiso 1 1 calc GR . . . .
H28C H 1.560873 0.468066 0.920346 0.057 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 C3 1.3863(14) . ?
O1 C15 1.4408(15) . ?
O2 C5 1.3871(15) . ?
O2 C19 1.4422(15) . ?
O3 C10 1.3885(15) . ?
O3 C22 1.4350(16) . ?
O4 C12 1.3874(15) . ?
O4 C26 1.4367(15) . ?
C1 C2 1.3942(17) . ?
C1 C6 1.3939(18) . ?
C2 C3 1.3954(17) . ?
C2 C14 1.5095(17) 2_666 ?
C3 C4 1.3975(18) . ?
C4 C5 1.4021(17) . ?
C4 C18 1.5049(17) . ?
C5 C6 1.3943(17) . ?
C6 C7 1.5124(16) . ?
C7 C9 1.5179(17) . ?
C8 C9 1.3960(17) . ?
C8 C13 1.3943(18) . ?
C9 C10 1.3998(17) . ?
C10 C11 1.3936(18) . ?
C11 C12 1.3973(18) . ?
C11 C25 1.5079(17) . ?
C12 C13 1.3980(17) . ?
C13 C14 1.5192(17) . ?
C15 C16 1.5141(17) . ?
C16 C17 1.516(2) . ?
C19 C20 1.5085(18) . ?
C20 C21 1.5191(18) . ?
C22 C23 1.5130(18) . ?
C23 C24 1.5227(19) . ?
C26 C27 1.5026(18) . ?
C27 C28 1.5202(19) . ?

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
C3 O1 C15 115.56(9) . . ?
C5 O2 C19 113.50(9) . . ?
C10 O3 C22 116.10(9) . . ?
C12 O4 C26 113.30(9) . . ?
C6 C1 C2 122.25(11) . . ?
C1 C2 C3 117.96(11) . . ?
C1 C2 C14 121.41(11) . 2_666 ?
C3 C2 C14 120.62(10) . 2_666 ?
O1 C3 C2 119.17(11) . . ?
O1 C3 C4 118.73(11) . . ?
C2 C3 C4 121.98(11) . . ?
C3 C4 C5 117.87(11) . . ?
C3 C4 C18 120.17(11) . . ?
C5 C4 C18 121.96(11) . . ?
O2 C5 C4 119.07(11) . . ?
O2 C5 C6 118.93(10) . . ?
C6 C5 C4 121.90(11) . . ?
C1 C6 C5 117.98(11) . . ?
C1 C6 C7 120.61(11) . . ?
C5 C6 C7 121.26(11) . . ?
C6 C7 C9 116.56(10) . . ?
C13 C8 C9 122.15(11) . . ?
C8 C9 C7 123.05(11) . . ?
C8 C9 C10 117.62(11) . . ?
C10 C9 C7 119.34(11) . . ?
O3 C10 C9 119.62(11) . . ?
O3 C10 C11 117.81(10) . . ?
C11 C10 C9 122.36(11) . . ?
C10 C11 C12 117.84(11) . . ?
C10 C11 C25 120.76(11) . . ?
C12 C11 C25 121.40(11) . . ?
O4 C12 C11 118.65(10) . . ?
O4 C12 C13 119.42(11) . . ?
C11 C12 C13 121.91(11) . . ?
C8 C13 C12 118.09(11) . . ?
C8 C13 C14 121.26(10) . . ?
C12 C13 C14 120.65(11) . . ?
C2 C14 C13 114.06(10) 2_666 . ?
O1 C15 C16 107.15(10) . . ?
C15 C16 C17 113.04(12) . . ?
O2 C19 C20 108.07(10) . . ?
C19 C20 C21 113.49(11) . . ?
O3 C22 C23 107.31(10) . . ?
C22 C23 C24 112.15(11) . . ?
O4 C26 C27 108.60(10) . . ?
C26 C27 C28 113.05(11) . . ?

_olex2_date_sample_data_collection 2019-03-13
_olex2_date_sample_submission    2019-03-07
_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 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_kad1ix
_database_code_depnum_ccdc_archive 'CCDC 2015308'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H80 O8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9716(3)
_cell_length_b                   13.0379(3)
_cell_length_c                   14.9706(3)
_cell_angle_alpha                95.6026(16)
_cell_angle_beta                 92.8626(16)
_cell_angle_gamma                94.0129(16)
_cell_volume                     2509.49(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21344
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      70.4960
_cell_measurement_theta_min      4.2680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 0 0.0533
-7 1 6 0.1014
7 -5 1 0.0717
-6 6 1 0.0780
5 -2 -8 0.0866
4 -6 6 0.1008
0 -8 0 0.0393
-5 2 8 0.1176
-8 3 0 0.1105
6 -1 7 0.1319
-4 3 -8 0.1711

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1052 8.0003 0.1723 0.0975 0.9450 0.0828
-6.9181 0.9286 5.9767 0.0060 0.2192 -0.9847
6.9810 -4.8992 0.8513 -0.6299 -0.5087 0.5571
-6.0035 5.9215 1.1416 0.4082 0.6871 -0.5622
4.9530 -1.9647 -7.9655 0.2852 -0.4056 0.8950
4.0384 -5.9196 5.7808 -0.8443 -0.5200 -0.0137
0.1052 -8.0003 -0.1723 -0.0975 -0.9450 -0.0828
-4.9530 1.9647 7.9655 -0.2852 0.4056 -0.8950
-7.9409 2.8895 0.0974 0.5929 0.2906 -0.7279
5.9495 -0.8876 6.8681 -1.0046 0.1128 0.1727
-4.0000 3.0000 -8.0000 0.9879 0.1191 0.1043

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45942
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.613
_diffrn_reflns_theta_max         70.613
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    1.00    --  -42.46  37.00-150.00   99
  2  ω    -71.00  31.00   1.00    1.00    --  -42.46  57.00 -60.00  102
  3  ω   -117.00 -18.00   1.00    1.00    --  -42.46 -37.00  30.00   99
  4  ω      1.00  83.00   1.00    1.00    --   42.46 -99.00 -60.00   82
  5  ω     28.00 129.00   1.00    4.00    --  100.00 -61.00 -90.00  101
  6  ω     94.00 173.00   1.00    4.00    --  100.00 125.00-150.00   79
  7  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00-180.00   93
  8  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00-120.00   93
  9  ω     72.00 176.00   1.00    4.00    --  100.00  30.00   0.00  104
 10  ω     72.00 176.00   1.00    4.00    --  100.00  30.00  90.00  104
 11  ω     94.00 173.00   1.00    4.00    --  100.00 125.00-180.00   79
 12  ω     27.00 118.00   1.00    4.00    --  100.00-125.00-180.00   91
 13  ω     27.00 118.00   1.00    4.00    --  100.00-125.00  60.00   91
 14  ω     17.00 110.00   1.00    4.00    --  100.00 -94.00 -90.00   93
 15  ω     71.00 172.00   1.00    4.00    --  100.00  61.00 120.00  101
 16  ω     24.00 128.00   1.00    4.00    --  100.00 -30.00 150.00  104
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.46 -57.00 150.00  101
 18  ω    -92.00  -2.00   1.00    1.00    --  -42.46 125.00  30.00   90
 19  ω   -117.00 -18.00   1.00    1.00    --  -42.46 -37.00-150.00   99
 20  ω   -119.00 -10.00   1.00    1.00    --  -42.46 -77.00 -30.00  109
 21  ω     67.00 144.00   1.00    4.00    --  100.00  77.00 -30.00   77
 22  ω     67.00 176.00   1.00    4.00    --  100.00  77.00 -90.00  109
 23  ω     67.00 176.00   1.00    4.00    --  100.00  77.00 150.00  109
 24  ω     71.00 172.00   1.00    4.00    --  100.00  61.00  90.00  101
 25  ω     47.00 178.00   1.00    4.00    --  100.00  15.00 -90.00  131
 26  ω     67.00 176.00   1.00    4.00    --  100.00  77.00-180.00  109
 27  ω     67.00 176.00   1.00    4.00    --  100.00  77.00-134.00  109
 28  ω     67.00 176.00   1.00    4.00    --  100.00  77.00   0.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0709360000
_diffrn_orient_matrix_UB_12      0.0130444000
_diffrn_orient_matrix_UB_13      -0.0831320000
_diffrn_orient_matrix_UB_21      0.0065325000
_diffrn_orient_matrix_UB_22      0.1176524000
_diffrn_orient_matrix_UB_23      0.0259628000
_diffrn_orient_matrix_UB_31      0.0956358000
_diffrn_orient_matrix_UB_32      0.0128199000
_diffrn_orient_matrix_UB_33      -0.0560497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8418
_reflns_number_total             9537
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.450
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.037
_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)+(0.0504P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0981
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B), C37(H37A,H37B),
  C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C47(H47A,
 H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B),
 C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C15(H15), C22(H22)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.61942(6) 0.74584(6) 0.47552(5) 0.01965(16) Uani 1 1 d . . . . .
O2 O 0.34171(6) 0.64540(6) 0.65792(5) 0.01895(16) Uani 1 1 d . . . . .
O3 O 0.12709(6) 0.63229(6) 0.42690(5) 0.02082(16) Uani 1 1 d . . . . .
O4 O 0.02801(6) 0.36619(7) 0.18683(5) 0.02468(18) Uani 1 1 d . . . . .
O5 O 0.12066(6) 0.01613(6) 0.18579(5) 0.02307(17) Uani 1 1 d . . . . .
O6 O 0.40217(6) 0.10531(6) 0.00323(5) 0.02253(17) Uani 1 1 d . . . . .
O7 O 0.29684(6) 0.44029(6) 0.01296(5) 0.02303(17) Uani 1 1 d . . . . .
O8 O 0.39173(6) 0.71915(6) 0.24468(5) 0.02241(17) Uani 1 1 d . . . . .
C1 C 0.39827(8) 0.55471(8) 0.42790(7) 0.0187(2) Uani 1 1 d . . . . .
H1 H 0.371016 0.504640 0.380734 0.022 Uiso 1 1 calc R . . . .
C2 C 0.48739(8) 0.61584(8) 0.41483(7) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.52755(8) 0.68715(8) 0.48595(7) 0.0180(2) Uani 1 1 d . . . . .
C4 C 0.48068(8) 0.69917(8) 0.56800(7) 0.0183(2) Uani 1 1 d . . . . .
C5 C 0.39048(8) 0.63714(8) 0.57695(7) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.34770(8) 0.56444(8) 0.50771(7) 0.0181(2) Uani 1 1 d . . . . .
C7 C 0.25023(8) 0.49722(8) 0.52086(7) 0.0190(2) Uani 1 1 d . . . . .
H7A H 0.269939 0.435549 0.549459 0.023 Uiso 1 1 calc R . . . .
H7B H 0.206717 0.536421 0.562413 0.023 Uiso 1 1 calc R . . . .
C8 C 0.18683(8) 0.36065(8) 0.39547(7) 0.0191(2) Uani 1 1 d . . . . .
H8 H 0.224623 0.313147 0.425603 0.023 Uiso 1 1 calc R . . . .
C9 C 0.18711(8) 0.46227(8) 0.43433(7) 0.0180(2) Uani 1 1 d . . . . .
C10 C 0.12918(8) 0.53029(8) 0.39001(7) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.07575(8) 0.50015(9) 0.30701(7) 0.0212(2) Uani 1 1 d . . . . .
C12 C 0.08068(8) 0.39808(9) 0.26912(7) 0.0208(2) Uani 1 1 d . . . . .
C13 C 0.13288(8) 0.32624(8) 0.31373(7) 0.0200(2) Uani 1 1 d . . . . .
C14 C 0.12893(9) 0.21374(9) 0.27694(8) 0.0232(2) Uani 1 1 d . . . . .
H14A H 0.057562 0.192348 0.252338 0.028 Uiso 1 1 calc R . . . .
H14B H 0.143327 0.172311 0.327526 0.028 Uiso 1 1 calc R . . . .
C15 C 0.28120(8) 0.25689(8) 0.18239(7) 0.0200(2) Uani 1 1 d . . . . .
H15 H 0.289613 0.323654 0.214666 0.024 Uiso 1 1 calc R . . . .
C16 C 0.20302(8) 0.18694(8) 0.20440(7) 0.0197(2) Uani 1 1 d . . . . .
C17 C 0.19433(9) 0.08775(8) 0.15893(7) 0.0208(2) Uani 1 1 d . . . . .
C18 C 0.25997(9) 0.05850(9) 0.09133(8) 0.0221(2) Uani 1 1 d . . . . .
C19 C 0.33494(9) 0.13291(9) 0.06939(7) 0.0205(2) Uani 1 1 d . . . . .
C20 C 0.34755(8) 0.23228(8) 0.11461(7) 0.0194(2) Uani 1 1 d . . . . .
C21 C 0.43456(9) 0.30785(9) 0.09221(8) 0.0218(2) Uani 1 1 d . . . . .
H21A H 0.501132 0.285342 0.115630 0.026 Uiso 1 1 calc R . . . .
H21B H 0.436661 0.305407 0.026025 0.026 Uiso 1 1 calc R . . . .
C22 C 0.48231(8) 0.46030(8) 0.20769(7) 0.0184(2) Uani 1 1 d . . . . .
H22 H 0.529489 0.418954 0.235465 0.022 Uiso 1 1 calc R . . . .
C23 C 0.42450(8) 0.41824(8) 0.13011(7) 0.0188(2) Uani 1 1 d . . . . .
C24 C 0.35664(8) 0.48048(9) 0.08976(7) 0.0194(2) Uani 1 1 d . . . . .
C25 C 0.34397(8) 0.58188(9) 0.12610(7) 0.0204(2) Uani 1 1 d . . . . .
C26 C 0.40164(8) 0.61961(8) 0.20564(7) 0.0189(2) Uani 1 1 d . . . . .
C27 C 0.47335(8) 0.56076(8) 0.24590(7) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.54159(8) 0.60501(9) 0.32738(7) 0.0202(2) Uani 1 1 d . . . . .
H28A H 0.572002 0.673988 0.316043 0.024 Uiso 1 1 calc R . . . .
H28B H 0.599309 0.560123 0.334550 0.024 Uiso 1 1 calc R . . . .
C29 C 0.60313(9) 0.84640(8) 0.44828(8) 0.0223(2) Uani 1 1 d . . . . .
H29A H 0.561777 0.884692 0.492321 0.027 Uiso 1 1 calc R . . . .
H29B H 0.564906 0.839647 0.388837 0.027 Uiso 1 1 calc R . . . .
C30 C 0.70710(10) 0.90372(9) 0.44321(9) 0.0293(3) Uani 1 1 d . . . . .
H30A H 0.748158 0.864208 0.399739 0.035 Uiso 1 1 calc R . . . .
H30B H 0.744829 0.909503 0.502838 0.035 Uiso 1 1 calc R . . . .
C31 C 0.69629(11) 1.01148(10) 0.41426(9) 0.0343(3) Uani 1 1 d . . . . .
H31A H 0.660531 1.005870 0.354556 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.765143 1.046914 0.412080 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.656227 1.050961 0.457522 0.052 Uiso 1 1 calc GR . . . .
C32 C 0.52681(9) 0.77545(9) 0.64421(7) 0.0228(2) Uani 1 1 d . . . . .
H32A H 0.500392 0.843220 0.638354 0.034 Uiso 1 1 calc GR . . . .
H32B H 0.602369 0.781073 0.642139 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.507639 0.751599 0.701636 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.26785(9) 0.72296(9) 0.66117(8) 0.0229(2) Uani 1 1 d . . . . .
H33A H 0.228935 0.720398 0.602300 0.027 Uiso 1 1 calc R . . . .
H33B H 0.304204 0.792504 0.674643 0.027 Uiso 1 1 calc R . . . .
C34 C 0.19430(9) 0.70250(10) 0.73357(8) 0.0266(2) Uani 1 1 d . . . . .
H34A H 0.162731 0.630799 0.721620 0.032 Uiso 1 1 calc R . . . .
H34B H 0.137917 0.749668 0.730586 0.032 Uiso 1 1 calc R . . . .
C35 C 0.24591(11) 0.71697(10) 0.82763(8) 0.0320(3) Uani 1 1 d . . . . .
H35A H 0.302896 0.671676 0.830841 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.195129 0.699454 0.871106 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.273043 0.789104 0.841698 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.04244(9) 0.64964(9) 0.48396(8) 0.0251(2) Uani 1 1 d . . . . .
H36A H 0.054309 0.618406 0.540925 0.030 Uiso 1 1 calc R . . . .
H36B H -0.023127 0.617373 0.453678 0.030 Uiso 1 1 calc R . . . .
C37 C 0.03577(10) 0.76526(9) 0.50308(9) 0.0301(3) Uani 1 1 d . . . . .
H37A H 0.104721 0.797185 0.525972 0.036 Uiso 1 1 calc R . . . .
H37B H -0.012945 0.778144 0.551063 0.036 Uiso 1 1 calc R . . . .
C38 C 0.00030(12) 0.81773(11) 0.42155(11) 0.0441(4) Uani 1 1 d . . . . .
H38A H 0.049080 0.807083 0.374189 0.066 Uiso 1 1 calc GR . . . .
H38B H -0.002271 0.891947 0.438762 0.066 Uiso 1 1 calc GR . . . .
H38C H -0.068737 0.787930 0.399261 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.01390(10) 0.57525(10) 0.26096(8) 0.0289(3) Uani 1 1 d . . . . .
H39A H 0.061059 0.627960 0.238954 0.043 Uiso 1 1 calc GR . . . .
H39B H -0.031296 0.608511 0.303719 0.043 Uiso 1 1 calc GR . . . .
H39C H -0.028334 0.538207 0.210211 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.08230(9) 0.39839(9) 0.11093(7) 0.0249(2) Uani 1 1 d . . . . .
H40A H 0.147336 0.363348 0.105683 0.030 Uiso 1 1 calc R . . . .
H40B H 0.099854 0.473965 0.119113 0.030 Uiso 1 1 calc R . . . .
C41 C 0.01229(9) 0.36981(9) 0.02719(8) 0.0235(2) Uani 1 1 d . . . . .
H41A H 0.045999 0.396334 -0.024731 0.028 Uiso 1 1 calc R . . . .
H41B H -0.053162 0.403725 0.034324 0.028 Uiso 1 1 calc R . . . .
C42 C -0.01232(11) 0.25391(9) 0.00757(9) 0.0312(3) Uani 1 1 d . . . . .
H42A H -0.052956 0.239211 -0.049785 0.047 Uiso 1 1 calc GR . . . .
H42B H -0.052207 0.228305 0.055794 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.052323 0.219438 0.004059 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.02893(9) 0.00010(9) 0.12690(8) 0.0258(2) Uani 1 1 d . . . . .
H43A H 0.045290 -0.034248 0.067922 0.031 Uiso 1 1 calc R . . . .
H43B H 0.001445 0.067330 0.117157 0.031 Uiso 1 1 calc R . . . .
C44 C -0.05069(10) -0.06679(10) 0.16953(9) 0.0313(3) Uani 1 1 d . . . . .
H44A H -0.018145 -0.128486 0.187917 0.038 Uiso 1 1 calc R . . . .
H44B H -0.107474 -0.090913 0.124084 0.038 Uiso 1 1 calc R . . . .
C45 C -0.09607(12) -0.01199(12) 0.25069(11) 0.0423(3) Uani 1 1 d . . . . .
H45A H -0.129258 0.048775 0.232999 0.063 Uiso 1 1 calc GR . . . .
H45B H -0.040765 0.009849 0.297040 0.063 Uiso 1 1 calc GR . . . .
H45C H -0.147553 -0.059131 0.274533 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.25459(10) -0.05058(9) 0.04585(9) 0.0296(3) Uani 1 1 d . . . . .
H46A H 0.210183 -0.055348 -0.009538 0.044 Uiso 1 1 calc GR . . . .
H46B H 0.225807 -0.098491 0.086313 0.044 Uiso 1 1 calc GR . . . .
H46C H 0.324306 -0.068660 0.031266 0.044 Uiso 1 1 calc GR . . . .
C47 C 0.36498(10) 0.12622(10) -0.08440(8) 0.0293(3) Uani 1 1 d . . . . .
H47A H 0.356747 0.201078 -0.084992 0.035 Uiso 1 1 calc R . . . .
H47B H 0.296652 0.088370 -0.100177 0.035 Uiso 1 1 calc R . . . .
C48 C 0.44143(11) 0.09239(10) -0.15194(8) 0.0310(3) Uani 1 1 d . . . . .
H48A H 0.511138 0.124460 -0.131553 0.037 Uiso 1 1 calc R . . . .
H48B H 0.422196 0.117491 -0.210370 0.037 Uiso 1 1 calc R . . . .
C49 C 0.44556(12) -0.02372(11) -0.16497(9) 0.0357(3) Uani 1 1 d . . . . .
H49A H 0.498755 -0.041421 -0.206886 0.054 Uiso 1 1 calc GR . . . .
H49B H 0.378110 -0.055641 -0.189469 0.054 Uiso 1 1 calc GR . . . .
H49C H 0.462484 -0.049324 -0.107012 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.34230(9) 0.46375(10) -0.06945(7) 0.0242(2) Uani 1 1 d . . . . .
H50A H 0.400355 0.419938 -0.081597 0.029 Uiso 1 1 calc R . . . .
H50B H 0.369495 0.537075 -0.064249 0.029 Uiso 1 1 calc R . . . .
C51 C 0.25923(9) 0.44309(10) -0.14543(8) 0.0261(2) Uani 1 1 d . . . . .
H51A H 0.286194 0.469873 -0.200045 0.031 Uiso 1 1 calc R . . . .
H51B H 0.198692 0.481648 -0.129007 0.031 Uiso 1 1 calc R . . . .
C52 C 0.22383(11) 0.32925(10) -0.16711(9) 0.0350(3) Uani 1 1 d . . . . .
H52A H 0.166968 0.321792 -0.213454 0.052 Uiso 1 1 calc GR . . . .
H52B H 0.199991 0.301175 -0.112712 0.052 Uiso 1 1 calc GR . . . .
H52C H 0.281722 0.291454 -0.189147 0.052 Uiso 1 1 calc GR . . . .
C53 C 0.27125(10) 0.64876(10) 0.08078(8) 0.0276(3) Uani 1 1 d . . . . .
H53A H 0.261177 0.624259 0.016726 0.041 Uiso 1 1 calc GR . . . .
H53B H 0.300892 0.720511 0.087604 0.041 Uiso 1 1 calc GR . . . .
H53C H 0.204449 0.644953 0.108566 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.29686(9) 0.73144(9) 0.29032(9) 0.0278(3) Uani 1 1 d . . . . .
H54A H 0.276868 0.667595 0.318031 0.033 Uiso 1 1 calc R . . . .
H54B H 0.240412 0.743490 0.246465 0.033 Uiso 1 1 calc R . . . .
C55 C 0.31223(10) 0.82095(10) 0.36142(9) 0.0299(3) Uani 1 1 d . . . . .
H55A H 0.368014 0.807382 0.405333 0.036 Uiso 1 1 calc R . . . .
H55B H 0.247875 0.826558 0.393852 0.036 Uiso 1 1 calc R . . . .
C56 C 0.34013(13) 0.92336(10) 0.32456(10) 0.0401(3) Uani 1 1 d . . . . .
H56A H 0.284928 0.937858 0.281518 0.060 Uiso 1 1 calc GR . . . .
H56B H 0.405224 0.919422 0.294310 0.060 Uiso 1 1 calc GR . . . .
H56C H 0.348219 0.978784 0.374118 0.060 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 C3 1.3944(13) . ?
O1 C29 1.4368(13) . ?
O2 C5 1.3934(13) . ?
O2 C33 1.4399(13) . ?
O3 C10 1.3920(13) . ?
O3 C36 1.4413(13) . ?
O4 C12 1.3905(13) . ?
O4 C40 1.4474(14) . ?
O5 C17 1.3905(14) . ?
O5 C43 1.4356(14) . ?
O6 C19 1.3899(13) . ?
O6 C47 1.4329(14) . ?
O7 C24 1.3909(13) . ?
O7 C50 1.4436(13) . ?
O8 C26 1.3874(13) . ?
O8 C54 1.4482(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.3907(16) . ?
C1 C6 1.3909(15) . ?
C2 C3 1.3974(15) . ?
C2 C28 1.5159(15) . ?
C3 C4 1.3977(15) . ?
C4 C5 1.3948(15) . ?
C4 C32 1.5085(14) . ?
C5 C6 1.3992(15) . ?
C6 C7 1.5196(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.5109(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3937(15) . ?
C8 C13 1.3970(15) . ?
C9 C10 1.3963(15) . ?
C10 C11 1.3996(15) . ?
C11 C12 1.4018(16) . ?
C11 C39 1.5048(16) . ?
C12 C13 1.3955(16) . ?
C13 C14 1.5121(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.5172(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3897(16) . ?
C15 C20 1.3912(16) . ?
C16 C17 1.3959(15) . ?
C17 C18 1.3968(16) . ?
C18 C19 1.3989(16) . ?
C18 C46 1.5112(15) . ?
C19 C20 1.3969(15) . ?
C20 C21 1.5178(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.5115(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3940(15) . ?
C22 C27 1.3921(15) . ?
C23 C24 1.3932(16) . ?
C24 C25 1.4035(16) . ?
C25 C26 1.4016(15) . ?
C25 C53 1.5091(15) . ?
C26 C27 1.3970(15) . ?
C27 C28 1.5124(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5045(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5238(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5101(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5177(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5160(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5110(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5193(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5110(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5146(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5082(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5123(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5181(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5215(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.4962(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5213(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
C3 O1 C29 113.23(8) . . ?
C5 O2 C33 112.42(8) . . ?
C10 O3 C36 113.92(8) . . ?
C12 O4 C40 113.23(8) . . ?
C17 O5 C43 113.49(8) . . ?
C19 O6 C47 112.61(8) . . ?
C24 O7 C50 113.37(8) . . ?
C26 O8 C54 114.19(8) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.20(10) . . ?
C6 C1 H1 118.9 . . ?
C1 C2 C3 117.89(10) . . ?
C1 C2 C28 121.78(9) . . ?
C3 C2 C28 120.32(10) . . ?
O1 C3 C2 118.70(9) . . ?
O1 C3 C4 118.97(9) . . ?
C2 C3 C4 122.29(10) . . ?
C3 C4 C32 121.14(10) . . ?
C5 C4 C3 117.44(9) . . ?
C5 C4 C32 121.41(10) . . ?
O2 C5 C4 119.53(9) . . ?
O2 C5 C6 118.20(9) . . ?
C4 C5 C6 122.26(10) . . ?
C1 C6 C5 117.91(10) . . ?
C1 C6 C7 121.56(9) . . ?
C5 C6 C7 120.53(9) . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C7 C6 113.43(9) . . ?
C9 C7 H7A 108.9 . . ?
C9 C7 H7B 108.9 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C13 122.27(10) . . ?
C13 C8 H8 118.9 . . ?
C8 C9 C7 120.44(10) . . ?
C8 C9 C10 117.98(10) . . ?
C10 C9 C7 121.57(10) . . ?
O3 C10 C9 119.70(9) . . ?
O3 C10 C11 118.39(10) . . ?
C9 C10 C11 121.86(10) . . ?
C10 C11 C12 118.02(10) . . ?
C10 C11 C39 120.60(10) . . ?
C12 C11 C39 121.38(10) . . ?
O4 C12 C11 119.11(10) . . ?
O4 C12 C13 119.05(10) . . ?
C13 C12 C11 121.77(10) . . ?
C8 C13 C14 120.52(10) . . ?
C12 C13 C8 117.94(10) . . ?
C12 C13 C14 121.51(10) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C16 116.07(9) . . ?
H14A C14 H14B 107.4 . . ?
C16 C14 H14A 108.3 . . ?
C16 C14 H14B 108.3 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C20 122.12(10) . . ?
C20 C15 H15 118.9 . . ?
C15 C16 C14 122.53(10) . . ?
C15 C16 C17 118.27(10) . . ?
C17 C16 C14 119.19(10) . . ?
O5 C17 C16 117.84(10) . . ?
O5 C17 C18 120.20(10) . . ?
C16 C17 C18 121.90(10) . . ?
C17 C18 C19 117.60(10) . . ?
C17 C18 C46 121.88(10) . . ?
C19 C18 C46 120.46(10) . . ?
O6 C19 C18 118.72(10) . . ?
O6 C19 C20 119.01(10) . . ?
C20 C19 C18 122.21(10) . . ?
C15 C20 C19 117.83(10) . . ?
C15 C20 C21 122.04(9) . . ?
C19 C20 C21 120.07(10) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C21 C20 114.03(9) . . ?
C23 C21 H21A 108.7 . . ?
C23 C21 H21B 108.7 . . ?
C23 C22 H22 118.8 . . ?
C27 C22 H22 118.8 . . ?
C27 C22 C23 122.32(10) . . ?
C22 C23 C21 120.61(10) . . ?
C24 C23 C21 121.40(10) . . ?
C24 C23 C22 117.99(10) . . ?
O7 C24 C23 119.37(10) . . ?
O7 C24 C25 118.69(10) . . ?
C23 C24 C25 121.91(10) . . ?
C24 C25 C53 121.21(10) . . ?
C26 C25 C24 117.92(10) . . ?
C26 C25 C53 120.87(10) . . ?
O8 C26 C25 120.31(10) . . ?
O8 C26 C27 118.01(9) . . ?
C27 C26 C25 121.63(10) . . ?
C22 C27 C26 118.14(10) . . ?
C22 C27 C28 120.47(10) . . ?
C26 C27 C28 121.38(10) . . ?
C2 C28 H28A 108.5 . . ?
C2 C28 H28B 108.5 . . ?
C27 C28 C2 115.03(9) . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O1 C29 H29A 110.0 . . ?
O1 C29 H29B 110.0 . . ?
O1 C29 C30 108.31(9) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.47(11) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
O2 C33 C34 108.65(9) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.39(10) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C37 108.27(9) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.92(11) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 110.1 . . ?
O4 C40 H40B 110.1 . . ?
O4 C40 C41 108.01(9) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 112.75(10) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.58(10) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 113.60(11) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 H47A 109.9 . . ?
O6 C47 H47B 109.9 . . ?
O6 C47 C48 109.04(10) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.68(11) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 H50A 110.0 . . ?
O7 C50 H50B 110.0 . . ?
O7 C50 C51 108.31(9) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C50 C51 C52 113.64(10) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C25 C53 H53A 109.5 . . ?
C25 C53 H53B 109.5 . . ?
C25 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.7 . . ?
O8 C54 H54B 109.7 . . ?
O8 C54 C55 109.73(10) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C54 C55 C56 113.44(11) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40 H40A O7 0.99 2.64 3.2475(14) 119.9 . yes
C54 H54A O3 0.99 2.64 3.3569(15) 129.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 -178.23(9) . . . . ?
O1 C3 C4 C32 1.04(15) . . . . ?
O1 C29 C30 C31 179.79(10) . . . . ?
O2 C5 C6 C1 -178.36(9) . . . . ?
O2 C5 C6 C7 0.44(14) . . . . ?
O2 C33 C34 C35 66.15(13) . . . . ?
O3 C10 C11 C12 178.22(9) . . . . ?
O3 C10 C11 C39 -2.58(15) . . . . ?
O3 C36 C37 C38 69.11(14) . . . . ?
O4 C12 C13 C8 178.81(9) . . . . ?
O4 C12 C13 C14 -3.12(15) . . . . ?
O4 C40 C41 C42 -63.25(13) . . . . ?
O5 C17 C18 C19 -177.78(9) . . . . ?
O5 C17 C18 C46 -0.60(16) . . . . ?
O5 C43 C44 C45 71.04(14) . . . . ?
O6 C19 C20 C15 -178.10(9) . . . . ?
O6 C19 C20 C21 -0.85(15) . . . . ?
O6 C47 C48 C49 68.35(14) . . . . ?
O7 C24 C25 C26 177.34(9) . . . . ?
O7 C24 C25 C53 -3.13(16) . . . . ?
O7 C50 C51 C52 -67.94(13) . . . . ?
O8 C26 C27 C22 179.02(9) . . . . ?
O8 C26 C27 C28 -2.46(15) . . . . ?
O8 C54 C55 C56 61.09(14) . . . . ?
C1 C2 C3 O1 177.16(9) . . . . ?
C1 C2 C3 C4 -0.70(16) . . . . ?
C1 C2 C28 C27 24.73(15) . . . . ?
C1 C6 C7 C9 -28.48(14) . . . . ?
C2 C1 C6 C5 -1.36(16) . . . . ?
C2 C1 C6 C7 179.86(9) . . . . ?
C2 C3 C4 C5 -0.37(15) . . . . ?
C2 C3 C4 C32 178.90(10) . . . . ?
C3 O1 C29 C30 177.58(9) . . . . ?
C3 C2 C28 C27 -156.55(10) . . . . ?
C3 C4 C5 O2 179.17(9) . . . . ?
C3 C4 C5 C6 0.62(15) . . . . ?
C4 C5 C6 C1 0.21(15) . . . . ?
C4 C5 C6 C7 179.01(9) . . . . ?
C5 O2 C33 C34 160.71(9) . . . . ?
C5 C6 C7 C9 152.77(10) . . . . ?
C6 C1 C2 C3 1.60(16) . . . . ?
C6 C1 C2 C28 -179.66(10) . . . . ?
C6 C7 C9 C8 105.45(11) . . . . ?
C6 C7 C9 C10 -73.34(13) . . . . ?
C7 C9 C10 O3 -1.49(15) . . . . ?
C7 C9 C10 C11 175.94(10) . . . . ?
C8 C9 C10 O3 179.69(9) . . . . ?
C8 C9 C10 C11 -2.88(16) . . . . ?
C8 C13 C14 C16 -99.98(12) . . . . ?
C9 C8 C13 C12 2.08(16) . . . . ?
C9 C8 C13 C14 -176.01(10) . . . . ?
C9 C10 C11 C12 0.75(16) . . . . ?
C9 C10 C11 C39 179.95(10) . . . . ?
C10 O3 C36 C37 -168.07(9) . . . . ?
C10 C11 C12 O4 179.82(9) . . . . ?
C10 C11 C12 C13 2.95(16) . . . . ?
C11 C12 C13 C8 -4.32(16) . . . . ?
C11 C12 C13 C14 173.75(10) . . . . ?
C12 O4 C40 C41 -173.71(9) . . . . ?
C12 C13 C14 C16 81.99(13) . . . . ?
C13 C8 C9 C7 -177.40(10) . . . . ?
C13 C8 C9 C10 1.43(16) . . . . ?
C13 C14 C16 C15 9.83(16) . . . . ?
C13 C14 C16 C17 -171.53(10) . . . . ?
C14 C16 C17 O5 -3.15(15) . . . . ?
C14 C16 C17 C18 179.78(10) . . . . ?
C15 C16 C17 O5 175.54(9) . . . . ?
C15 C16 C17 C18 -1.53(16) . . . . ?
C15 C20 C21 C23 -16.08(15) . . . . ?
C16 C15 C20 C19 -1.28(16) . . . . ?
C16 C15 C20 C21 -178.47(10) . . . . ?
C16 C17 C18 C19 -0.78(16) . . . . ?
C16 C17 C18 C46 176.40(11) . . . . ?
C17 O5 C43 C44 -172.04(9) . . . . ?
C17 C18 C19 O6 179.10(9) . . . . ?
C17 C18 C19 C20 2.17(16) . . . . ?
C18 C19 C20 C15 -1.18(16) . . . . ?
C18 C19 C20 C21 176.07(10) . . . . ?
C19 O6 C47 C48 -179.04(9) . . . . ?
C19 C20 C21 C23 166.79(10) . . . . ?
C20 C15 C16 C14 -178.76(10) . . . . ?
C20 C15 C16 C17 2.60(16) . . . . ?
C20 C21 C23 C22 100.98(12) . . . . ?
C20 C21 C23 C24 -78.13(13) . . . . ?
C21 C23 C24 O7 0.00(15) . . . . ?
C21 C23 C24 C25 177.73(10) . . . . ?
C22 C23 C24 O7 -179.14(9) . . . . ?
C22 C23 C24 C25 -1.40(16) . . . . ?
C22 C27 C28 C2 -106.97(11) . . . . ?
C23 C22 C27 C26 1.68(16) . . . . ?
C23 C22 C27 C28 -176.85(10) . . . . ?
C23 C24 C25 C26 -0.41(16) . . . . ?
C23 C24 C25 C53 179.12(10) . . . . ?
C24 O7 C50 C51 -164.49(9) . . . . ?
C24 C25 C26 O8 -179.70(9) . . . . ?
C24 C25 C26 C27 2.97(16) . . . . ?
C25 C26 C27 C22 -3.59(16) . . . . ?
C25 C26 C27 C28 174.93(10) . . . . ?
C26 O8 C54 C55 155.03(10) . . . . ?
C26 C27 C28 C2 74.55(13) . . . . ?
C27 C22 C23 C21 -178.38(10) . . . . ?
C27 C22 C23 C24 0.76(16) . . . . ?
C28 C2 C3 O1 -1.60(15) . . . . ?
C28 C2 C3 C4 -179.46(10) . . . . ?
C29 O1 C3 C2 96.49(11) . . . . ?
C29 O1 C3 C4 -85.57(11) . . . . ?
C32 C4 C5 O2 -0.09(15) . . . . ?
C32 C4 C5 C6 -178.64(10) . . . . ?
C33 O2 C5 C4 88.60(11) . . . . ?
C33 O2 C5 C6 -92.79(11) . . . . ?
C36 O3 C10 C9 -92.54(12) . . . . ?
C36 O3 C10 C11 89.93(12) . . . . ?
C39 C11 C12 O4 0.63(16) . . . . ?
C39 C11 C12 C13 -176.24(10) . . . . ?
C40 O4 C12 C11 79.55(13) . . . . ?
C40 O4 C12 C13 -103.49(12) . . . . ?
C43 O5 C17 C16 102.49(11) . . . . ?
C43 O5 C17 C18 -80.39(13) . . . . ?
C46 C18 C19 O6 1.88(16) . . . . ?
C46 C18 C19 C20 -175.05(11) . . . . ?
C47 O6 C19 C18 92.09(12) . . . . ?
C47 O6 C19 C20 -90.89(12) . . . . ?
C50 O7 C24 C23 -95.28(12) . . . . ?
C50 O7 C24 C25 86.91(12) . . . . ?
C53 C25 C26 O8 0.77(16) . . . . ?
C53 C25 C26 C27 -176.56(10) . . . . ?
C54 O8 C26 C25 74.86(13) . . . . ?
C54 O8 C26 C27 -107.72(11) . . . . ?

_olex2_date_sample_data_collection 2019-01-03
_olex2_date_sample_submission    2019-01-02
_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 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_kad1j
_database_code_depnum_ccdc_archive 'CCDC 2015309'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H80 O8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6612(4)
_cell_length_b                   14.1198(3)
_cell_length_c                   15.7544(4)
_cell_angle_alpha                104.714(2)
_cell_angle_beta                 96.728(2)
_cell_angle_gamma                99.499(2)
_cell_volume                     2649.12(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    250.00(14)
_cell_measurement_theta_max      70.4950
_cell_measurement_theta_min      4.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 -9 0.0650
-7 -3 0 0.1529
-2 -1 -8 0.0783
0 0 10 0.0819
4 -8 4 0.1666
-6 2 7 0.1515
-8 -1 4 0.1478
7 -2 -6 0.1471
-6 8 -3 0.2491
-1 7 4 0.1971

_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.177
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0000 4.0000 -9.0000 -0.4369 -0.6219 0.5869
-7.0000 -3.0000 0.0000 0.4828 0.7280 0.4963
-2.0000 -1.0000 -8.0000 0.2220 -0.0853 0.9084
0.0000 -0.0000 10.0000 -0.0849 0.3653 -0.9543
4.0000 -8.0000 4.0000 0.7869 -0.3374 -0.4532
-6.0000 2.0000 7.0000 -0.1617 0.9115 -0.3424
-8.0000 -1.0000 4.0000 0.2436 0.9950 0.1324
7.0000 -2.0000 -6.0000 0.1327 -0.9820 0.1855
-6.0000 8.0000 -3.0000 -0.7542 0.5879 0.4809
-1.0000 7.0000 4.0000 -0.8037 0.3018 -0.4730

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48412
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        70.596
_diffrn_reflns_theta_max         70.596
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00    4.00    --  -42.46  57.00-150.00  102
  2  ω   -115.00 -14.00   1.00    4.00    --  -42.46 -57.00  60.00  101
  3  ω    -30.00  71.00   1.00    4.00    --   42.46 -57.00 -60.00  101
  4  ω     18.00 117.00   1.00    4.00    --   42.46  37.00-180.00   99
  5  ω      1.00  83.00   1.00    4.00    --   42.46 -99.00 -90.00   82
  6  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00-180.00   93
  7  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00   0.00   93
  8  ω     27.00 126.00   1.00   16.00    --  100.00 -45.00 -30.00   99
  9  ω     28.00 129.00   1.00   16.00    --  100.00 -61.00-150.00  101
 10  ω     18.00 153.00   1.00   16.00    --  100.00 -15.00-180.00  135
 11  ω     27.00 118.00   1.00   16.00    --  100.00-125.00 120.00   91
 12  ω     72.00 176.00   1.00   16.00    --  100.00  30.00-150.00  104
 13  ω     72.00 176.00   1.00   16.00    --  100.00  30.00-180.00  104
 14  ω     17.00 110.00   1.00   16.00    --  100.00 -94.00 120.00   93
 15  ω     94.00 173.00   1.00   16.00    --  100.00 125.00-120.00   79
 16  ω     27.00 118.00   1.00   16.00    --  100.00-125.00 -30.00   91
 17  ω     27.00 126.00   1.00   16.00    --  100.00 -45.00  90.00   99
 18  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00-120.00  109
 19  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00 150.00  109
 20  ω   -115.00 -14.00   1.00    4.00    --  -42.46 -57.00 -60.00  101
 21  ω   -119.00 -10.00   1.00    4.00    --  -42.46 -77.00  30.00  109
 22  ω     23.00  98.00   1.00    4.00    --   42.46-125.00  90.00   75
 23  ω     71.00 172.00   1.00   16.00    --  100.00  61.00  30.00  101
 24  ω     67.00 115.00   1.00   16.00    --  100.00  77.00 120.00   48
 25  ω     74.00 173.00   1.00   16.00    --  100.00  45.00 -30.00   99
 26  ω     71.00 172.00   1.00   16.00    --  100.00  61.00-150.00  101
 27  ω     71.00 172.00   1.00   16.00    --  100.00  61.00   0.00  101
 28  ω     71.00 172.00   1.00   16.00    --  100.00  61.00  90.00  101
 29  ω     74.00 173.00   1.00   16.00    --  100.00  45.00 -90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205813000
_diffrn_orient_matrix_UB_12      -0.1128979000
_diffrn_orient_matrix_UB_13      -0.0084912000
_diffrn_orient_matrix_UB_21      -0.1069777000
_diffrn_orient_matrix_UB_22      0.0069559000
_diffrn_orient_matrix_UB_23      0.0365325000
_diffrn_orient_matrix_UB_31      -0.0615396000
_diffrn_orient_matrix_UB_32      -0.0218321000
_diffrn_orient_matrix_UB_33      -0.0954315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7913
_reflns_number_total             10031
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.395
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.066
_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)+(0.1570P)²+0.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C55 = C55-C56 = C54A-C55A = C55A-C56A
 1.54 with sigma of 0.02
 C54-C56 = C54A-C56A
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C54) = Uanis(C54A)
Uanis(C55) = Uanis(C55A)
4. Others
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(2)
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(3)
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(4)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(4)
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(5)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C34A(H34C,
 H34D), C36(H36A,H36B), C36(H36C,H36D), C37(H37A,H37B), C37A(H37C,H37D),
 C40(H40A,H40B), C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D), C43(H43A,
 H43B), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B),
 C50(H50C,H50D), C51(H51A,H51B), C51A(H51C,H51D), C54(H54A,H54B), C54A(H54C,
 H54D), C55(H55A,H55B), C55A(H55C,H55D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C15(H15), C22(H22)
5.c Idealised Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C38(H38A,H38B,H38C), C38A(H38D,
 H38E,H38F), C56(H56A,H56B,H56C), C56A(H56D,H56E,H56F)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C42A(H42D,H42E,H42F), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C53(H53A,H53B,
 H53C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.90496(15) 0.61092(14) 0.85728(13) 0.1138(6) Uani 1 1 d . . . . .
O2 O 0.75205(16) 0.90466(14) 0.92815(11) 0.1122(5) Uani 1 1 d . . . . .
O3 O 0.84084(17) 0.97595(13) 0.66086(13) 0.1228(6) Uani 1 1 d . . . . .
O4 O 0.59531(14) 0.87218(11) 0.38434(9) 0.0954(5) Uani 1 1 d . . . . .
O5 O 0.32858(11) 0.71553(11) 0.27392(11) 0.0944(4) Uani 1 1 d . . . . .
O6 O 0.51389(13) 0.44626(12) 0.18844(12) 0.1076(5) Uani 1 1 d . . . . .
O7 O 0.78601(16) 0.60061(13) 0.32090(11) 0.1116(5) Uani 1 1 d . . . . .
O8 O 0.99815(12) 0.68216(10) 0.61293(11) 0.1010(5) Uani 1 1 d . . . . .
C1 C 0.7618(2) 0.73355(16) 0.71641(14) 0.0927(6) Uani 1 1 d . . . . .
H1 H 0.734127 0.722116 0.655862 0.111 Uiso 1 1 calc R . . . .
C2 C 0.81684(19) 0.66540(15) 0.74159(15) 0.0876(5) Uani 1 1 d . . . . .
C3 C 0.85499(19) 0.68263(17) 0.83041(16) 0.0938(6) Uani 1 1 d . . . . .
C4 C 0.8374(2) 0.7628(2) 0.89511(16) 0.0985(6) Uani 1 1 d . . . . .
C5 C 0.7833(2) 0.83029(17) 0.86587(15) 0.0939(6) Uani 1 1 d . . . . .
C6 C 0.7460(2) 0.81776(16) 0.77705(14) 0.0913(6) Uani 1 1 d . . . . .
C7 C 0.6829(3) 0.8910(2) 0.74997(15) 0.1135(9) Uani 1 1 d . . . . .
H7A H 0.612731 0.882125 0.770458 0.136 Uiso 1 1 calc R . . . .
H7B H 0.722640 0.958973 0.781374 0.136 Uiso 1 1 calc R . . . .
C8 C 0.5635(2) 0.83211(15) 0.59997(14) 0.0895(6) Uani 1 1 d . . . . .
H8 H 0.510870 0.799814 0.626269 0.107 Uiso 1 1 calc R . . . .
C9 C 0.6620(2) 0.88252(15) 0.65190(14) 0.0918(6) Uani 1 1 d . . . . .
C10 C 0.7402(2) 0.92715(15) 0.61152(15) 0.0940(6) Uani 1 1 d . . . . .
C11 C 0.7177(2) 0.92780(14) 0.52262(15) 0.0916(6) Uani 1 1 d . . . . .
C12 C 0.61676(19) 0.87701(14) 0.47376(13) 0.0831(5) Uani 1 1 d . . . . .
C13 C 0.53889(18) 0.82713(14) 0.51087(14) 0.0840(5) Uani 1 1 d . . . . .
C14 C 0.43260(19) 0.76692(18) 0.45577(16) 0.0972(6) Uani 1 1 d . . . . .
H14A H 0.396588 0.809770 0.427060 0.117 Uiso 1 1 calc R . . . .
H14B H 0.385570 0.744534 0.495022 0.117 Uiso 1 1 calc R . . . .
C15 C 0.51503(16) 0.61608(15) 0.40571(15) 0.0870(5) Uani 1 1 d . . . . .
H15 H 0.548469 0.628955 0.465123 0.104 Uiso 1 1 calc R . . . .
C16 C 0.44604(16) 0.67661(15) 0.38501(15) 0.0843(5) Uani 1 1 d . . . . .
C17 C 0.39467(15) 0.65355(15) 0.29728(15) 0.0841(5) Uani 1 1 d . . . . .
C18 C 0.41312(17) 0.57522(17) 0.23098(16) 0.0909(6) Uani 1 1 d . . . . .
C19 C 0.48531(16) 0.51814(15) 0.25525(16) 0.0905(6) Uani 1 1 d . . . . .
C20 C 0.53642(16) 0.53707(15) 0.34168(17) 0.0893(6) Uani 1 1 d . . . . .
C21 C 0.61713(19) 0.47515(17) 0.36607(18) 0.1040(7) Uani 1 1 d . . . . .
H21A H 0.579777 0.424364 0.390677 0.125 Uiso 1 1 calc R . . . .
H21B H 0.640363 0.440099 0.311559 0.125 Uiso 1 1 calc R . . . .
C22 C 0.72978(17) 0.52773(14) 0.51857(16) 0.0872(6) Uani 1 1 d . . . . .
H22 H 0.673746 0.488014 0.535861 0.105 Uiso 1 1 calc R . . . .
C23 C 0.71670(16) 0.53441(14) 0.43215(15) 0.0858(6) Uani 1 1 d . . . . .
C24 C 0.79888(18) 0.59429(15) 0.40734(15) 0.0880(6) Uani 1 1 d . . . . .
C25 C 0.89501(18) 0.64241(15) 0.46617(17) 0.0914(6) Uani 1 1 d . . . . .
C26 C 0.90480(16) 0.63245(14) 0.55256(16) 0.0869(6) Uani 1 1 d . . . . .
C27 C 0.82129(17) 0.57667(14) 0.58074(15) 0.0850(5) Uani 1 1 d . . . . .
C28 C 0.8277(2) 0.57038(16) 0.67473(17) 0.1033(7) Uani 1 1 d . . . . .
H28A H 0.897400 0.553707 0.692851 0.124 Uiso 1 1 calc R . . . .
H28B H 0.770058 0.515624 0.676558 0.124 Uiso 1 1 calc R . . . .
C29 C 1.0204(3) 0.6389(3) 0.8749(3) 0.1441(12) Uani 1 1 d . . . . .
H29A H 1.043166 0.697045 0.927262 0.173 Uiso 1 1 calc R . . . .
H29B H 1.046364 0.657749 0.824060 0.173 Uiso 1 1 calc R . . . .
C30 C 1.0683(4) 0.5560(4) 0.8906(4) 0.215(3) Uani 1 1 d . . . . .
H30A H 1.034382 0.531607 0.935903 0.258 Uiso 1 1 calc R . . . .
H30B H 1.052345 0.501090 0.835542 0.258 Uiso 1 1 calc R . . . .
C31 C 1.1827(6) 0.5837(6) 0.9192(5) 0.286(4) Uani 1 1 d . . . . .
H31A H 1.218589 0.585754 0.868358 0.428 Uiso 1 1 calc GR . . . .
H31B H 1.206908 0.535057 0.946585 0.428 Uiso 1 1 calc GR . . . .
H31C H 1.200718 0.649195 0.962130 0.428 Uiso 1 1 calc GR . . . .
C32 C 0.8684(3) 0.7742(3) 0.99306(19) 0.1359(11) Uani 1 1 d . . . . .
H32A H 0.939753 0.817015 1.014834 0.204 Uiso 1 1 calc GR . . . .
H32B H 0.869876 0.708975 1.002257 0.204 Uiso 1 1 calc GR . . . .
H32C H 0.815628 0.803758 1.025115 0.204 Uiso 1 1 calc GR . . . .
C33 C 0.8304(3) 0.9893(3) 0.9609(3) 0.1392(11) Uani 1 1 d . . . . .
H33A H 0.844493 1.021745 0.914056 0.167 Uiso 0.648(9) 1 calc R . P A 1
H33B H 0.898179 0.974075 0.985565 0.167 Uiso 0.648(9) 1 calc R . P A 1
H33C H 0.869667 1.002409 0.913674 0.167 Uiso 0.352(9) 1 calc R . P A 2
H33D H 0.882460 0.981827 1.008655 0.167 Uiso 0.352(9) 1 calc R . P A 2
C34 C 0.7832(11) 1.0584(6) 1.0358(6) 0.164(3) Uani 0.648(9) 1 d . . P A 1
H34A H 0.767869 1.023763 1.080982 0.197 Uiso 0.648(9) 1 calc R . P A 1
H34B H 0.837533 1.119698 1.064743 0.197 Uiso 0.648(9) 1 calc R . P A 1
C34A C 0.770(2) 1.0817(13) 0.9992(13) 0.164(3) Uani 0.352(9) 1 d . . P A 2
H34C H 0.825023 1.143808 1.023450 0.197 Uiso 0.352(9) 1 calc R . P A 2
H34D H 0.720618 1.090208 0.950386 0.197 Uiso 0.352(9) 1 calc R . P A 2
C35 C 0.6878(13) 1.0834(9) 1.0014(9) 0.254(5) Uani 0.648(9) 1 d . . P A 1
H35A H 0.632003 1.023253 0.976908 0.381 Uiso 0.648(9) 1 calc R . P A 1
H35B H 0.701990 1.115116 0.954895 0.381 Uiso 0.648(9) 1 calc R . P A 1
H35C H 0.663399 1.129127 1.048584 0.381 Uiso 0.648(9) 1 calc R . P A 1
C35A C 0.706(2) 1.0615(17) 1.0730(16) 0.254(5) Uani 0.352(9) 1 d . . P A 2
H35D H 0.755950 1.056752 1.122677 0.381 Uiso 0.352(9) 1 calc R . P A 2
H35E H 0.653184 0.999291 1.049347 0.381 Uiso 0.352(9) 1 calc R . P A 2
H35F H 0.669012 1.115927 1.093039 0.381 Uiso 0.352(9) 1 calc R . P A 2
C36 C 0.9271(3) 0.9197(2) 0.6465(2) 0.1306(10) Uani 1 1 d . . . . .
H36A H 0.927678 0.895542 0.582486 0.157 Uiso 0.561(5) 1 calc R . P B 1
H36B H 0.912909 0.861340 0.669521 0.157 Uiso 0.561(5) 1 calc R . P B 1
H36C H 0.966417 0.937975 0.601100 0.157 Uiso 0.439(5) 1 calc R . P B 2
H36D H 0.896353 0.847739 0.626132 0.157 Uiso 0.439(5) 1 calc R . P B 2
C37 C 1.0376(5) 0.9842(5) 0.6927(5) 0.1358(15) Uani 0.561(5) 1 d . . P B 1
H37A H 1.094555 0.946875 0.676970 0.163 Uiso 0.561(5) 1 calc R . P B 1
H37B H 1.050092 1.044253 0.671923 0.163 Uiso 0.561(5) 1 calc R . P B 1
C37A C 1.0064(7) 0.9460(7) 0.7378(6) 0.1358(15) Uani 0.439(5) 1 d . . P B 2
H37C H 0.965693 0.941182 0.786291 0.163 Uiso 0.439(5) 1 calc R . P B 2
H37D H 1.057803 0.900950 0.734957 0.163 Uiso 0.439(5) 1 calc R . P B 2
C38 C 1.0441(12) 1.0136(12) 0.7897(7) 0.193(5) Uani 0.561(5) 1 d . . P B 1
H38A H 1.033456 0.954299 0.810497 0.289 Uiso 0.561(5) 1 calc R . P B 1
H38B H 0.988261 1.051189 0.805386 0.289 Uiso 0.561(5) 1 calc R . P B 1
H38C H 1.114989 1.054920 0.817236 0.289 Uiso 0.561(5) 1 calc R . P B 1
C38A C 1.0629(16) 1.0488(16) 0.7508(9) 0.193(5) Uani 0.439(5) 1 d . . P B 2
H38D H 1.010318 1.091629 0.751167 0.289 Uiso 0.439(5) 1 calc R . P B 2
H38E H 1.103635 1.051644 0.702753 0.289 Uiso 0.439(5) 1 calc R . P B 2
H38F H 1.112299 1.071412 0.807142 0.289 Uiso 0.439(5) 1 calc R . P B 2
C39 C 0.8003(3) 0.9830(2) 0.4805(2) 0.1279(10) Uani 1 1 d . . . . .
H39A H 0.762893 1.005032 0.434029 0.192 Uiso 1 1 calc GR . . . .
H39B H 0.846429 0.938693 0.455111 0.192 Uiso 1 1 calc GR . . . .
H39C H 0.844486 1.040611 0.525518 0.192 Uiso 1 1 calc GR . . . .
C40 C 0.5304(19) 0.9358(8) 0.3596(12) 0.113(3) Uani 0.550(4) 1 d . . P C 1
H40A H 0.568261 1.005293 0.386787 0.135 Uiso 0.550(4) 1 calc R . P C 1
H40B H 0.462495 0.926101 0.383357 0.135 Uiso 0.550(4) 1 calc R . P C 1
C40A C 0.559(2) 0.9669(10) 0.3732(16) 0.113(3) Uani 0.450(4) 1 d . . P C 2
H40C H 0.603370 1.026153 0.417503 0.135 Uiso 0.450(4) 1 calc R . P C 2
H40D H 0.482648 0.963943 0.380440 0.135 Uiso 0.450(4) 1 calc R . P C 2
C41 C 0.5045(5) 0.9190(4) 0.2636(4) 0.1080(12) Uani 0.550(4) 1 d . . P C 1
H41A H 0.453568 0.960823 0.251045 0.130 Uiso 0.550(4) 1 calc R . P C 1
H41B H 0.468816 0.848910 0.235820 0.130 Uiso 0.550(4) 1 calc R . P C 1
C41A C 0.5734(6) 0.9712(5) 0.2784(5) 0.1080(12) Uani 0.450(4) 1 d . . P C 2
H41C H 0.552124 1.031782 0.268781 0.130 Uiso 0.450(4) 1 calc R . P C 2
H41D H 0.650436 0.976056 0.273468 0.130 Uiso 0.450(4) 1 calc R . P C 2
C42 C 0.6047(8) 0.9428(6) 0.2230(5) 0.166(2) Uani 0.550(4) 1 d . . P C 1
H42A H 0.629678 1.014737 0.238392 0.249 Uiso 0.550(4) 1 calc GR . P C 1
H42B H 0.587234 0.916112 0.158775 0.249 Uiso 0.550(4) 1 calc GR . P C 1
H42C H 0.661495 0.912892 0.245789 0.249 Uiso 0.550(4) 1 calc GR . P C 1
C42A C 0.5104(10) 0.8851(8) 0.2093(6) 0.166(2) Uani 0.450(4) 1 d . . P C 2
H42D H 0.539399 0.826285 0.211953 0.249 Uiso 0.450(4) 1 calc GR . P C 2
H42E H 0.514404 0.896709 0.151534 0.249 Uiso 0.450(4) 1 calc GR . P C 2
H42F H 0.435282 0.874734 0.218114 0.249 Uiso 0.450(4) 1 calc GR . P C 2
C43 C 0.21719(19) 0.6892(2) 0.2832(2) 0.1118(8) Uani 1 1 d . . . . .
H43A H 0.212258 0.687634 0.344455 0.134 Uiso 1 1 calc R . . . .
H43B H 0.184223 0.622674 0.243246 0.134 Uiso 1 1 calc R . . . .
C44 C 0.1588(3) 0.7655(3) 0.2603(3) 0.1308(10) Uani 1 1 d . . . . .
H44A H 0.083488 0.750393 0.269963 0.157 Uiso 1 1 calc R . . . .
H44B H 0.193063 0.831462 0.300510 0.157 Uiso 1 1 calc R . . . .
C45 C 0.1586(4) 0.7693(4) 0.1673(3) 0.1658(15) Uani 1 1 d . . . . .
H45A H 0.117746 0.818389 0.155838 0.249 Uiso 1 1 calc GR . . . .
H45B H 0.125312 0.704089 0.126970 0.249 Uiso 1 1 calc GR . . . .
H45C H 0.232749 0.787913 0.158041 0.249 Uiso 1 1 calc GR . . . .
C46 C 0.3609(2) 0.5552(2) 0.13501(19) 0.1213(9) Uani 1 1 d . . . . .
H46A H 0.351669 0.617742 0.123246 0.182 Uiso 1 1 calc GR . . . .
H46B H 0.290619 0.510740 0.124196 0.182 Uiso 1 1 calc GR . . . .
H46C H 0.407044 0.524176 0.096053 0.182 Uiso 1 1 calc GR . . . .
C47 C 0.4537(2) 0.3475(2) 0.1754(3) 0.1338(11) Uani 1 1 d . . . . .
H47A H 0.377429 0.342781 0.151590 0.161 Uiso 1 1 calc R . . . .
H47B H 0.457169 0.330607 0.232186 0.161 Uiso 1 1 calc R . . . .
C48 C 0.5032(3) 0.2765(3) 0.1107(4) 0.1758(19) Uani 1 1 d . . . . .
H48A H 0.579960 0.283345 0.134603 0.211 Uiso 1 1 calc R . . . .
H48B H 0.466334 0.207661 0.103841 0.211 Uiso 1 1 calc R . . . .
C49 C 0.4948(7) 0.2951(5) 0.0281(4) 0.239(3) Uani 1 1 d . . . . .
H49A H 0.425506 0.313263 0.014300 0.359 Uiso 1 1 calc GR . . . .
H49B H 0.499907 0.235554 -0.016944 0.359 Uiso 1 1 calc GR . . . .
H49C H 0.553218 0.349608 0.029202 0.359 Uiso 1 1 calc GR . . . .
C50 C 0.7527(3) 0.6908(2) 0.3104(2) 0.1260(9) Uani 1 1 d . . . . .
H50A H 0.796610 0.748954 0.356327 0.151 Uiso 0.713(7) 1 calc R . P D 1
H50B H 0.676371 0.687476 0.317445 0.151 Uiso 0.713(7) 1 calc R . P D 1
H50C H 0.696339 0.706710 0.346243 0.151 Uiso 0.287(7) 1 calc R . P D 2
H50D H 0.814550 0.747448 0.328744 0.151 Uiso 0.287(7) 1 calc R . P D 2
C51 C 0.7672(6) 0.7018(5) 0.2176(4) 0.1423(18) Uani 0.713(7) 1 d . . P D 1
H51A H 0.764289 0.770654 0.217301 0.171 Uiso 0.713(7) 1 calc R . P D 1
H51B H 0.839610 0.690979 0.207094 0.171 Uiso 0.713(7) 1 calc R . P D 1
C51A C 0.7108(15) 0.6690(16) 0.2167(13) 0.1423(18) Uani 0.287(7) 1 d . . P D 2
H51C H 0.662895 0.714323 0.206599 0.171 Uiso 0.287(7) 1 calc R . P D 2
H51D H 0.669924 0.599997 0.193383 0.171 Uiso 0.287(7) 1 calc R . P D 2
C52 C 0.6901(6) 0.6364(7) 0.1471(6) 0.191(3) Uani 0.713(7) 1 d . . P D 1
H52A H 0.702925 0.650896 0.091751 0.287 Uiso 0.713(7) 1 calc GR . P D 1
H52B H 0.617756 0.645244 0.157275 0.287 Uiso 0.713(7) 1 calc GR . P D 1
H52C H 0.696131 0.567994 0.143466 0.287 Uiso 0.713(7) 1 calc GR . P D 1
C52A C 0.8094(15) 0.6843(18) 0.1722(15) 0.191(3) Uani 0.287(7) 1 d . . P D 2
H52D H 0.845309 0.628164 0.168788 0.287 Uiso 0.287(7) 1 calc GR . P D 2
H52E H 0.859202 0.745501 0.206695 0.287 Uiso 0.287(7) 1 calc GR . P D 2
H52F H 0.786841 0.689012 0.112707 0.287 Uiso 0.287(7) 1 calc GR . P D 2
C53 C 0.9871(3) 0.7014(2) 0.4371(2) 0.1333(11) Uani 1 1 d . . . . .
H53A H 0.991331 0.772313 0.463013 0.200 Uiso 1 1 calc GR . . . .
H53B H 0.974658 0.686377 0.372710 0.200 Uiso 1 1 calc GR . . . .
H53C H 1.054747 0.683661 0.456811 0.200 Uiso 1 1 calc GR . . . .
C54 C 1.0750(3) 0.6184(3) 0.6246(3) 0.0949(11) Uani 0.704(5) 1 d D . P E 1
H54A H 1.094015 0.586431 0.567145 0.114 Uiso 0.704(5) 1 calc R . P E 1
H54B H 1.043095 0.566003 0.650014 0.114 Uiso 0.704(5) 1 calc R . P E 1
C54A C 1.1004(7) 0.6411(7) 0.5863(8) 0.0949(11) Uani 0.296(5) 1 d D . P E 2
H54C H 1.103117 0.580996 0.606062 0.114 Uiso 0.296(5) 1 calc R . P E 2
H54D H 1.093739 0.621871 0.521265 0.114 Uiso 0.296(5) 1 calc R . P E 2
C55 C 1.1742(3) 0.6835(3) 0.6863(3) 0.1193(14) Uani 0.704(5) 1 d D . P E 1
H55A H 1.152074 0.721332 0.740239 0.143 Uiso 0.704(5) 1 calc R . P E 1
H55B H 1.221277 0.640785 0.703912 0.143 Uiso 0.704(5) 1 calc R . P E 1
C55A C 1.2048(8) 0.7166(9) 0.6261(10) 0.1193(14) Uani 0.296(5) 1 d D . P E 2
H55C H 1.265822 0.684427 0.611562 0.143 Uiso 0.296(5) 1 calc R . P E 2
H55D H 1.206911 0.771201 0.598038 0.143 Uiso 0.296(5) 1 calc R . P E 2
C56 C 1.2371(5) 0.7544(6) 0.6471(6) 0.169(3) Uani 0.704(5) 1 d D . P E 1
H56A H 1.192217 0.799199 0.632143 0.254 Uiso 0.704(5) 1 calc R . P E 1
H56B H 1.259539 0.717651 0.593758 0.254 Uiso 0.704(5) 1 calc R . P E 1
H56C H 1.300755 0.793028 0.689826 0.254 Uiso 0.704(5) 1 calc R . P E 1
C56A C 1.2201(10) 0.7595(10) 0.7236(9) 0.145(5) Uani 0.296(5) 1 d D . P E 2
H56D H 1.216224 0.706006 0.752170 0.218 Uiso 0.296(5) 1 calc R . P E 2
H56E H 1.163497 0.796426 0.738519 0.218 Uiso 0.296(5) 1 calc R . P E 2
H56F H 1.290487 0.804157 0.744058 0.218 Uiso 0.296(5) 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.404(2) . ?
O1 C29 1.424(4) . ?
O2 C5 1.388(3) . ?
O2 C33 1.362(4) . ?
O3 C10 1.382(3) . ?
O3 C36 1.459(3) . ?
O4 C12 1.385(2) . ?
O4 C40 1.41(2) . ?
O4 C40A 1.53(2) . ?
O5 C17 1.391(2) . ?
O5 C43 1.432(3) . ?
O6 C19 1.392(2) . ?
O6 C47 1.426(3) . ?
O7 C24 1.380(3) . ?
O7 C50 1.447(3) . ?
O8 C26 1.385(2) . ?
O8 C54 1.457(3) . ?
O8 C54A 1.562(8) . ?
C1 H1 0.9400 . ?
C1 C2 1.385(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.371(3) . ?
C2 C28 1.518(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.398(3) . ?
C4 C32 1.508(4) . ?
C5 C6 1.380(3) . ?
C6 C7 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C9 1.507(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.380(3) . ?
C8 C13 1.383(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.399(3) . ?
C11 C12 1.388(3) . ?
C11 C39 1.516(4) . ?
C12 C13 1.387(3) . ?
C13 C14 1.504(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C16 1.514(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.386(3) . ?
C15 C20 1.388(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.396(3) . ?
C18 C46 1.513(4) . ?
C19 C20 1.377(3) . ?
C20 C21 1.526(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C23 1.508(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.381(3) . ?
C22 C27 1.380(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.397(3) . ?
C25 C53 1.504(4) . ?
C26 C27 1.396(3) . ?
C27 C28 1.499(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.465(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.424(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 C34 1.573(10) . ?
C33 C34A 1.64(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.400(18) . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A C35A 1.55(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 C37 1.523(7) . ?
C36 C37A 1.575(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.466(12) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A C38A 1.46(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A H38E 0.9700 . ?
C38A H38F 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.46(2) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A C41A 1.54(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.513(11) . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A C42A 1.451(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A H42E 0.9700 . ?
C42A H42F 0.9700 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44 1.496(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.480(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.508(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.387(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 C51 1.538(7) . ?
C50 C51A 1.44(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C52 1.403(11) . ?
C51A H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A C52A 1.51(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 C55 1.498(5) . ?
C54A H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A C55A 1.509(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.478(9) . ?
C55A H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A C56A 1.477(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C56A H56E 0.9700 . ?
C56A H56F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C29 113.0(2) . . ?
C33 O2 C5 113.4(2) . . ?
C10 O3 C36 114.70(18) . . ?
C12 O4 C40 117.8(8) . . ?
C12 O4 C40A 110.2(9) . . ?
C17 O5 C43 114.91(16) . . ?
C19 O6 C47 113.78(19) . . ?
C24 O7 C50 114.28(17) . . ?
C26 O8 C54 113.58(18) . . ?
C26 O8 C54A 112.1(4) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C6 C1 C2 122.4(2) . . ?
C1 C2 C28 121.6(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C28 120.40(18) . . ?
C2 C3 O1 118.3(2) . . ?
C2 C3 C4 122.69(19) . . ?
C4 C3 O1 118.7(2) . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C32 122.0(2) . . ?
C5 C4 C32 120.9(2) . . ?
O2 C5 C4 119.1(2) . . ?
C6 C5 O2 117.86(19) . . ?
C6 C5 C4 122.4(2) . . ?
C1 C6 C7 122.54(19) . . ?
C5 C6 C1 117.48(19) . . ?
C5 C6 C7 119.82(18) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C7 C6 116.21(17) . . ?
C9 C7 H7A 108.2 . . ?
C9 C7 H7B 108.2 . . ?
C9 C8 H8 118.6 . . ?
C9 C8 C13 122.7(2) . . ?
C13 C8 H8 118.6 . . ?
C8 C9 C7 120.9(2) . . ?
C8 C9 C10 118.0(2) . . ?
C10 C9 C7 121.1(3) . . ?
O3 C10 C9 119.6(2) . . ?
O3 C10 C11 119.0(2) . . ?
C9 C10 C11 121.4(2) . . ?
C10 C11 C39 121.3(3) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C39 120.6(2) . . ?
O4 C12 C11 118.9(2) . . ?
O4 C12 C13 119.2(2) . . ?
C13 C12 C11 121.88(19) . . ?
C8 C13 C12 117.7(2) . . ?
C8 C13 C14 120.9(2) . . ?
C12 C13 C14 121.4(2) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C16 112.83(16) . . ?
H14A C14 H14B 107.8 . . ?
C16 C14 H14A 109.0 . . ?
C16 C14 H14B 109.0 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C20 122.2(2) . . ?
C20 C15 H15 118.9 . . ?
C15 C16 C14 120.1(2) . . ?
C15 C16 C17 117.60(18) . . ?
C17 C16 C14 122.19(18) . . ?
C16 C17 O5 118.77(18) . . ?
C18 C17 O5 118.8(2) . . ?
C18 C17 C16 122.28(19) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C46 121.2(2) . . ?
C19 C18 C46 121.1(2) . . ?
O6 C19 C18 118.5(2) . . ?
C20 C19 O6 119.15(19) . . ?
C20 C19 C18 122.06(19) . . ?
C15 C20 C21 120.8(2) . . ?
C19 C20 C15 118.15(19) . . ?
C19 C20 C21 121.03(19) . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C23 C21 C20 114.80(17) . . ?
C23 C21 H21A 108.6 . . ?
C23 C21 H21B 108.6 . . ?
C23 C22 H22 118.5 . . ?
C27 C22 H22 118.5 . . ?
C27 C22 C23 123.1(2) . . ?
C22 C23 C21 120.5(2) . . ?
C22 C23 C24 118.3(2) . . ?
C24 C23 C21 121.2(2) . . ?
O7 C24 C23 118.2(2) . . ?
O7 C24 C25 120.4(2) . . ?
C23 C24 C25 121.2(2) . . ?
C24 C25 C26 118.2(2) . . ?
C24 C25 C53 121.1(3) . . ?
C26 C25 C53 120.6(2) . . ?
O8 C26 C25 119.2(2) . . ?
O8 C26 C27 119.0(2) . . ?
C27 C26 C25 121.7(2) . . ?
C22 C27 C26 117.3(2) . . ?
C22 C27 C28 120.2(2) . . ?
C26 C27 C28 122.4(2) . . ?
C2 C28 H28A 108.6 . . ?
C2 C28 H28B 108.6 . . ?
C27 C28 C2 114.46(16) . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O1 C29 H29A 109.6 . . ?
O1 C29 H29B 109.6 . . ?
O1 C29 C30 110.5(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.8(5) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 110.8 . . ?
O2 C33 H33B 110.8 . . ?
O2 C33 H33C 110.2 . . ?
O2 C33 H33D 110.2 . . ?
O2 C33 C34 104.9(5) . . ?
O2 C33 C34A 107.7(10) . . ?
H33A C33 H33B 108.8 . . ?
H33C C33 H33D 108.5 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C34A C33 H33C 110.2 . . ?
C34A C33 H33D 110.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.6(9) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34A H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
H34C C34A H34D 108.0 . . ?
C35A C34A C33 110.9(14) . . ?
C35A C34A H34C 109.5 . . ?
C35A C34A H34D 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O3 C36 H36A 109.4 . . ?
O3 C36 H36B 109.4 . . ?
O3 C36 H36C 110.2 . . ?
O3 C36 H36D 110.2 . . ?
O3 C36 C37 111.1(3) . . ?
O3 C36 C37A 107.5(4) . . ?
H36A C36 H36B 108.0 . . ?
H36C C36 H36D 108.5 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C37A C36 H36C 110.2 . . ?
C37A C36 H36D 110.2 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.3(7) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37A H37C 110.9 . . ?
C36 C37A H37D 110.9 . . ?
H37C C37A H37D 108.9 . . ?
C38A C37A C36 104.5(9) . . ?
C38A C37A H37C 110.9 . . ?
C38A C37A H37D 110.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 108.8 . . ?
O4 C40 H40B 108.8 . . ?
O4 C40 C41 113.6(12) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
O4 C40A H40C 110.5 . . ?
O4 C40A H40D 110.5 . . ?
O4 C40A C41A 106.1(14) . . ?
H40C C40A H40D 108.7 . . ?
C41A C40A H40C 110.5 . . ?
C41A C40A H40D 110.5 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.1(10) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40A C41A H41C 108.9 . . ?
C40A C41A H41D 108.9 . . ?
H41C C41A H41D 107.7 . . ?
C42A C41A C40A 113.5(9) . . ?
C42A C41A H41C 108.9 . . ?
C42A C41A H41D 108.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.3(2) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.3(3) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 H47A 110.1 . . ?
O6 C47 H47B 110.1 . . ?
O6 C47 C48 107.8(3) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 111.7(5) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 H50A 109.8 . . ?
O7 C50 H50B 109.8 . . ?
O7 C50 H50C 110.7 . . ?
O7 C50 H50D 110.7 . . ?
O7 C50 C51 109.6(3) . . ?
H50A C50 H50B 108.2 . . ?
H50C C50 H50D 108.8 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C51A C50 O7 105.2(8) . . ?
C51A C50 H50C 110.7 . . ?
C51A C50 H50D 110.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.0(6) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C50 C51A H51C 110.6 . . ?
C50 C51A H51D 110.6 . . ?
C50 C51A C52A 105.6(15) . . ?
H51C C51A H51D 108.7 . . ?
C52A C51A H51C 110.6 . . ?
C52A C51A H51D 110.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C25 C53 H53A 109.5 . . ?
C25 C53 H53B 109.5 . . ?
C25 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 110.2 . . ?
O8 C54 H54B 110.2 . . ?
O8 C54 C55 107.4(3) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
O8 C54A H54C 109.1 . . ?
O8 C54A H54D 109.1 . . ?
H54C C54A H54D 107.8 . . ?
C55A C54A O8 112.6(7) . . ?
C55A C54A H54C 109.1 . . ?
C55A C54A H54D 109.1 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.7(5) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C54A C55A H55C 108.6 . . ?
C54A C55A H55D 108.6 . . ?
H55C C55A H55D 107.5 . . ?
C56A C55A C54A 114.8(12) . . ?
C56A C55A H55C 108.6 . . ?
C56A C55A H55D 108.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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 C3 C4 C5 -177.3(2) . . . . ?
O1 C3 C4 C32 -1.1(4) . . . . ?
O1 C29 C30 C31 -172.8(5) . . . . ?
O2 C5 C6 C1 -169.3(2) . . . . ?
O2 C5 C6 C7 6.2(4) . . . . ?
O2 C33 C34 C35 -62.1(11) . . . . ?
O2 C33 C34A C35A 59(2) . . . . ?
O3 C10 C11 C12 178.97(16) . . . . ?
O3 C10 C11 C39 -1.6(3) . . . . ?
O3 C36 C37 C38 64.8(9) . . . . ?
O3 C36 C37A C38A -71.4(9) . . . . ?
O4 C12 C13 C8 178.99(14) . . . . ?
O4 C12 C13 C14 0.9(2) . . . . ?
O4 C40 C41 C42 -64.5(12) . . . . ?
O4 C40A C41A C42A 59.6(19) . . . . ?
O5 C17 C18 C19 175.92(17) . . . . ?
O5 C17 C18 C46 -1.3(3) . . . . ?
O5 C43 C44 C45 62.1(4) . . . . ?
O6 C19 C20 C15 173.37(19) . . . . ?
O6 C19 C20 C21 -4.7(3) . . . . ?
O6 C47 C48 C49 -62.8(5) . . . . ?
O7 C24 C25 C26 -178.98(15) . . . . ?
O7 C24 C25 C53 -0.5(3) . . . . ?
O7 C50 C51 C52 74.0(6) . . . . ?
O7 C50 C51A C52A -81.1(15) . . . . ?
O8 C26 C27 C22 -179.66(14) . . . . ?
O8 C26 C27 C28 1.5(2) . . . . ?
O8 C54 C55 C56 -68.9(5) . . . . ?
O8 C54A C55A C56A 53.1(15) . . . . ?
C1 C2 C3 O1 176.1(2) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C28 C27 25.9(3) . . . . ?
C1 C6 C7 C9 -14.9(4) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C1 C6 C7 -178.2(3) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C4 C32 172.8(3) . . . . ?
C3 O1 C29 C30 -172.3(4) . . . . ?
C3 C2 C28 C27 -158.8(2) . . . . ?
C3 C4 C5 O2 172.2(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C5 O2 C33 C34 -174.6(4) . . . . ?
C5 O2 C33 C34A 157.5(7) . . . . ?
C5 C6 C7 C9 169.9(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C1 C2 C28 176.4(2) . . . . ?
C6 C7 C9 C8 99.0(3) . . . . ?
C6 C7 C9 C10 -82.6(3) . . . . ?
C7 C9 C10 O3 3.3(3) . . . . ?
C7 C9 C10 C11 -173.77(17) . . . . ?
C8 C9 C10 O3 -178.25(16) . . . . ?
C8 C9 C10 C11 4.7(3) . . . . ?
C8 C13 C14 C16 -112.5(2) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C9 C8 C13 C14 176.83(16) . . . . ?
C9 C10 C11 C12 -3.9(3) . . . . ?
C9 C10 C11 C39 175.5(2) . . . . ?
C10 O3 C36 C37 171.8(4) . . . . ?
C10 O3 C36 C37A -145.6(4) . . . . ?
C10 C11 C12 O4 -176.45(15) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C8 2.1(3) . . . . ?
C11 C12 C13 C14 -176.05(16) . . . . ?
C12 O4 C40 C41 -174.9(8) . . . . ?
C12 O4 C40A C41A 161.8(10) . . . . ?
C12 C13 C14 C16 65.6(3) . . . . ?
C13 C8 C9 C7 176.44(16) . . . . ?
C13 C8 C9 C10 -2.0(3) . . . . ?
C13 C14 C16 C15 44.6(3) . . . . ?
C13 C14 C16 C17 -132.6(2) . . . . ?
C14 C16 C17 O5 -0.1(3) . . . . ?
C14 C16 C17 C18 175.1(2) . . . . ?
C15 C16 C17 O5 -177.34(17) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C15 C20 C21 C23 -38.8(3) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
C16 C15 C20 C21 177.0(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C17 C18 C46 -176.6(2) . . . . ?
C17 O5 C43 C44 177.1(2) . . . . ?
C17 C18 C19 O6 -173.20(18) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C18 C19 C20 C21 -178.5(2) . . . . ?
C19 O6 C47 C48 -172.5(3) . . . . ?
C19 C20 C21 C23 139.2(2) . . . . ?
C20 C15 C16 C14 -175.0(2) . . . . ?
C20 C15 C16 C17 2.3(3) . . . . ?
C20 C21 C23 C22 107.9(2) . . . . ?
C20 C21 C23 C24 -74.2(3) . . . . ?
C21 C23 C24 O7 1.8(3) . . . . ?
C21 C23 C24 C25 -174.50(16) . . . . ?
C22 C23 C24 O7 179.72(15) . . . . ?
C22 C23 C24 C25 3.5(3) . . . . ?
C22 C27 C28 C2 -106.8(2) . . . . ?
C23 C22 C27 C26 -2.1(3) . . . . ?
C23 C22 C27 C28 176.82(16) . . . . ?
C23 C24 C25 C26 -2.8(3) . . . . ?
C23 C24 C25 C53 175.7(2) . . . . ?
C24 O7 C50 C51 166.6(4) . . . . ?
C24 O7 C50 C51A -162.1(7) . . . . ?
C24 C25 C26 O8 -177.98(15) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C22 2.8(3) . . . . ?
C25 C26 C27 C28 -176.12(16) . . . . ?
C26 O8 C54 C55 176.1(3) . . . . ?
C26 O8 C54A C55A 156.6(9) . . . . ?
C26 C27 C28 C2 72.0(3) . . . . ?
C27 C22 C23 C21 177.02(16) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?
C28 C2 C3 O1 0.7(3) . . . . ?
C28 C2 C3 C4 -173.2(2) . . . . ?
C29 O1 C3 C2 101.9(3) . . . . ?
C29 O1 C3 C4 -84.0(3) . . . . ?
C32 C4 C5 O2 -4.1(4) . . . . ?
C32 C4 C5 C6 -174.7(3) . . . . ?
C33 O2 C5 C4 87.9(3) . . . . ?
C33 O2 C5 C6 -101.0(3) . . . . ?
C36 O3 C10 C9 102.2(3) . . . . ?
C36 O3 C10 C11 -80.7(3) . . . . ?
C39 C11 C12 O4 4.1(3) . . . . ?
C39 C11 C12 C13 -178.99(19) . . . . ?
C40 O4 C12 C11 -102.6(8) . . . . ?
C40 O4 C12 C13 80.4(8) . . . . ?
C40A O4 C12 C11 -83.5(11) . . . . ?
C40A O4 C12 C13 99.5(11) . . . . ?
C43 O5 C17 C16 -89.3(3) . . . . ?
C43 O5 C17 C18 95.2(3) . . . . ?
C46 C18 C19 O6 4.1(3) . . . . ?
C46 C18 C19 C20 177.9(2) . . . . ?
C47 O6 C19 C18 -98.1(3) . . . . ?
C47 O6 C19 C20 87.9(3) . . . . ?
C50 O7 C24 C23 101.2(3) . . . . ?
C50 O7 C24 C25 -82.5(3) . . . . ?
C53 C25 C26 O8 3.6(3) . . . . ?
C53 C25 C26 C27 -178.9(2) . . . . ?
C54 O8 C26 C25 -100.7(3) . . . . ?
C54 O8 C26 C27 81.7(3) . . . . ?
C54A O8 C26 C25 -66.5(5) . . . . ?
C54A O8 C26 C27 115.9(5) . . . . ?

_olex2_date_sample_data_collection 2019-01-11
_olex2_date_sample_submission    2019-01-02
_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 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.832

# start Validation Reply Form
_vrf_PLAT412_kad1j               
;
PROBLEM: Short Intra XH3 .. XHn     H53C     ..H54D     .       1.58 Ang.  
RESPONSE: this is an artifact of disorder - the atoms belong to its
different components
;
_vrf_PLAT230_kad1j               
;
PROBLEM: Hirshfeld Test Diff for    O3       --C36      .        7.5 s.u.  
RESPONSE: the temperature ellipsoids in disordered side chains are
not very reliable, especially given the relatively high temperature 
of the experiment
;
# end Validation Reply Form
