# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_jx-cc-26
_database_code_depnum_ccdc_archive 'CCDC 2223641'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H50 O10, 2(C2 H3 N), C3 H6'
_chemical_formula_sum            'C54 H62 N2 O10'
_chemical_formula_weight         899.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5712(2)
_cell_length_b                   13.5551(3)
_cell_length_c                   17.3345(4)
_cell_angle_alpha                107.357(2)
_cell_angle_beta                 98.929(2)
_cell_angle_gamma                105.723(2)
_cell_volume                     2414.13(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19438
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      74.5120
_cell_measurement_theta_min      2.7820
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28694
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.638
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -3.00   0.50    0.08    --    0.00   0.00  60.00   54
  2  ω    -48.00   0.00   0.50    0.08    --    0.00   0.00  30.00   96
  3  ω    -60.00  17.00   0.50    0.08    --    0.00 -77.00  30.00  154
  4  ω     -1.00  71.00   0.50    0.08    --    0.00  38.00-150.00  144
  5  ω    126.00 152.00   0.50    0.33    --   97.75 129.00  62.00   52
  6  ω     95.00 120.00   0.50    0.33    --   97.75 141.00-125.00   50
  7  ω     77.00 118.00   0.50    0.33    --   97.75 129.00  62.00   82
  8  ω     50.00 104.00   0.50    0.33    --   97.75   0.00 -30.00  108
  9  ω     49.00  88.00   0.50    0.33    --   97.75   0.00-120.00   78
 10  ω     26.00 105.00   0.50    0.33    --   97.75 -45.00 -30.00  158
 11  ω     77.00 103.00   0.50    0.33    --   97.75 -94.00  30.00   52
 12  ω     48.00  73.00   0.50    0.33    --   97.75-129.00 -10.00   50
 13  ω     36.00 108.00   0.50    0.33    --   97.75 -94.00 -30.00  144
 14  ω     90.00 116.00   0.50    0.33    --   97.75-125.00-120.00   52
 15  ω     28.00  73.00   0.50    0.33    --   97.75-125.00-120.00   90
 16  ω     31.00 100.00   0.50    0.33    --   97.75 -30.00 120.00  138
 17  ω     62.00 110.00   0.50    0.33    --   97.75 -61.00 150.00   96
 18  ω    103.00 129.00   0.50    0.33    --   97.75-141.00 176.00   52
 19  ω     32.00  96.00   0.50    0.33    --   97.75-141.00 176.00  128
 20  ω    -64.00 -30.00   0.50    0.33    --  -99.75 141.00-125.00   68
 21  ω   -104.00 -34.00   0.50    0.33    --  -99.75  77.00 -90.00  140
 22  ω   -104.00 -30.00   0.50    0.33    --  -99.75  15.00  60.00  148
 23  ω   -112.00 -30.00   0.50    0.33    --  -99.75 129.00  62.00  164
 24  ω   -103.00 -27.00   0.50    0.33    --  -99.75  30.00 120.00  152
 25  ω   -112.00 -80.00   0.50    0.33    --  -99.75 -77.00 -90.00   64
 26  ω   -107.00 -82.00   0.50    0.33    --  -99.75-125.00 -60.00   50
 27  ω   -163.00-138.00   0.50    0.33    --  -99.75-129.00 -10.00   50
 28  ω   -157.00-126.00   0.50    0.33    --  -99.75-125.00 -60.00   62
 29  ω   -159.00-134.00   0.50    0.33    --  -99.75 -77.00 -90.00   50
 30  ω   -139.00-113.00   0.50    0.33    --  -99.75   0.00   0.00   52
 31  ω   -105.00 -52.00   0.50    0.33    --  -99.75  45.00-120.00  106
 32  ω   -124.00 -86.00   0.50    0.33    --  -99.75 141.00-125.00   76
 33  ω    -96.00 -71.00   0.50    0.33    --  -99.75-141.00 176.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258289000
_diffrn_orient_matrix_UB_12      0.0188976000
_diffrn_orient_matrix_UB_13      0.0868653000
_diffrn_orient_matrix_UB_21      0.1357169000
_diffrn_orient_matrix_UB_22      0.0758375000
_diffrn_orient_matrix_UB_23      0.0414603000
_diffrn_orient_matrix_UB_31      -0.0373680000
_diffrn_orient_matrix_UB_32      0.0994026000
_diffrn_orient_matrix_UB_33      -0.0042733000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8306
_reflns_number_total             9536
_reflns_odcompleteness_completeness 99.94
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.074
_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)+(0.0518P)²+0.8053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1179
_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 Ternary CH refined with riding coordinates:
 C39(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C1(H00A,H00B), C37(H00C,H00D), C47(H01A,H01B), C19(H01C,H01D), C10(H01,HD),
 C44(H1,HE), C28(H2,HF), C53(H3,HI), C54(H4,HJ), C52(H5,HK)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H00F), C3(H00J), C31(H00Q), C24(H00R), C12(H00S), C6(H00T), C42(H00W),
 C45(H01E), C46(H01F), C21(H012), C15(H013)
2.d Idealised Me refined as rotating group:
 C9(H01G,H01H,H01I), C27(H01J,H01K,H01L), C18(H01M,H01N,H01O), C17(H01P,H01Q,
 H01R), C36(H01S,H01T,H01U), C26(H01V,H01W,H01X), C8(H01Y,H,HA), C35(H01Z,HB,
 HC), C50(H6,HG,HH), C48(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.66888(10) 0.65798(9) 0.89807(6) 0.0361(2) Uani 1 1 d . . . . .
O9 O 0.60069(9) 0.72478(8) 0.61481(6) 0.0322(2) Uani 1 1 d . . . . .
O4 O 0.51393(10) 0.26193(8) 0.90724(6) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.43955(9) -0.03316(8) 0.59446(6) 0.0348(2) Uani 1 1 d . . . . .
O5 O 0.35419(9) 0.36276(8) 0.63195(6) 0.0318(2) Uani 1 1 d . . . . .
O2 O 0.88310(9) 0.16765(9) 0.84143(6) 0.0357(2) Uani 1 1 d . . . . .
O8 O 0.71891(9) 0.54398(8) 0.59809(7) 0.0359(2) Uani 1 1 d . . . . .
O3 O 0.87416(10) 0.04429(8) 0.51043(6) 0.0355(2) Uani 1 1 d . . . . .
O10 O 1.23058(9) 0.66620(8) 0.66375(8) 0.0401(3) Uani 1 1 d . . . . .
O6 O 1.12378(10) 0.45549(8) 0.75286(6) 0.0358(2) Uani 1 1 d . . . . .
C41 C 0.53687(12) 0.59849(10) 0.76292(8) 0.0238(3) Uani 1 1 d . . . . .
C25 C 0.93635(12) 0.14724(11) 0.57006(9) 0.0266(3) Uani 1 1 d . . . . .
C22 C 1.06218(12) 0.35192(11) 0.69513(8) 0.0265(3) Uani 1 1 d . . . . .
C32 C 0.91486(12) 0.68224(10) 0.66073(8) 0.0240(3) Uani 1 1 d . . . . .
C34 C 0.90637(12) 0.49494(10) 0.59493(8) 0.0256(3) Uani 1 1 d . . . . .
H00F H 0.858203 0.419416 0.567614 0.031 Uiso 1 1 calc R U . . .
C38 C 0.75258(12) 0.74657(10) 0.73563(8) 0.0227(2) Uani 1 1 d . . . . .
C43 C 0.62443(12) 0.69570(10) 0.67369(8) 0.0238(3) Uani 1 1 d . . . . .
C23 C 1.04630(12) 0.34254(10) 0.61136(8) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.47411(12) 0.39444(11) 0.84684(8) 0.0267(3) Uani 1 1 d . . . . .
H00J H 0.503529 0.451256 0.900322 0.032 Uiso 1 1 calc R U . . .
C16 C 0.55150(12) 0.01560(10) 0.65471(8) 0.0270(3) Uani 1 1 d . . . . .
C40 C 0.66095(12) 0.64707(10) 0.82507(8) 0.0245(3) Uani 1 1 d . . . . .
C7 C 0.39176(12) 0.33363(11) 0.69839(8) 0.0252(3) Uani 1 1 d . . . . .
C29 C 1.03523(12) 0.52651(11) 0.61228(8) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.43231(11) 0.41784(10) 0.77686(8) 0.0245(3) Uani 1 1 d . . . . .
C13 C 0.77158(13) 0.11939(11) 0.78101(9) 0.0278(3) Uani 1 1 d . . . . .
C31 C 1.04397(12) 0.71380(11) 0.67646(8) 0.0273(3) Uani 1 1 d . . . . .
H00Q H 1.092308 0.789059 0.705127 0.033 Uiso 1 1 calc R U . . .
C24 C 0.98309(12) 0.23996(11) 0.54980(8) 0.0261(3) Uani 1 1 d . . . . .
H00R H 0.971403 0.232715 0.492650 0.031 Uiso 1 1 calc R U . . .
C12 C 0.65946(13) 0.12490(11) 0.79773(8) 0.0275(3) Uani 1 1 d . . . . .
H00S H 0.658213 0.163659 0.853010 0.033 Uiso 1 1 calc R U . . .
C6 C 0.39072(12) 0.22836(11) 0.69186(8) 0.0254(3) Uani 1 1 d . . . . .
H00T H 0.362464 0.171661 0.638337 0.030 Uiso 1 1 calc R U . . .
C1 C 0.42911(12) 0.53161(11) 0.78513(8) 0.0262(3) Uani 1 1 d . . . . .
H00A H 0.350620 0.524565 0.748185 0.031 Uiso 1 1 calc R U . . .
H00B H 0.429744 0.571008 0.843429 0.031 Uiso 1 1 calc R U . . .
C4 C 0.47362(12) 0.28949(11) 0.83996(8) 0.0261(3) Uani 1 1 d . . . . .
C42 C 0.52399(12) 0.62027(11) 0.69231(8) 0.0260(3) Uani 1 1 d . . . . .
H00W H 0.445928 0.585226 0.652053 0.031 Uiso 1 1 calc R U . . .
C14 C 0.77485(13) 0.06252(11) 0.70007(9) 0.0274(3) Uani 1 1 d . . . . .
C37 C 0.85616(12) 0.76932(10) 0.68989(8) 0.0246(3) Uani 1 1 d . . . . .
H00C H 0.821344 0.784119 0.640319 0.029 Uiso 1 1 calc R U . . .
H00D H 0.923336 0.837621 0.727622 0.029 Uiso 1 1 calc R U . . .
C39 C 0.77273(12) 0.67816(10) 0.79059(8) 0.0239(3) Uani 1 1 d . . . . .
H00Z H 0.778280 0.608340 0.753182 0.029 Uiso 1 1 calc R U . . .
C47 C 0.89507(13) 0.73567(12) 0.85883(9) 0.0310(3) Uani 1 1 d . . . . .
H01A H 0.892547 0.701257 0.901801 0.037 Uiso 1 1 calc R U . . .
H01B H 0.964173 0.724946 0.833897 0.037 Uiso 1 1 calc R U . . .
C19 C 0.89595(13) 0.05949(12) 0.67812(10) 0.0312(3) Uani 1 1 d . . . . .
H01C H 0.880559 -0.009489 0.631114 0.037 Uiso 1 1 calc R U . . .
H01D H 0.954865 0.061028 0.726787 0.037 Uiso 1 1 calc R U . . .
C45 C 0.85617(15) 0.91062(12) 0.87089(9) 0.0366(3) Uani 1 1 d . . . . .
H01E H 0.878141 0.987061 0.900736 0.044 Uiso 1 1 calc R U . . .
C46 C 0.92014(15) 0.85621(13) 0.89997(9) 0.0380(3) Uani 1 1 d . . . . .
H01F H 0.985502 0.895625 0.949611 0.046 Uiso 1 1 calc R U . . .
C9 C 0.30672(15) 0.27903(13) 0.55125(9) 0.0373(3) Uani 1 1 d . . . . .
H01G H 0.279869 0.309938 0.510120 0.056 Uiso 1 1 calc R U . . .
H01H H 0.235807 0.220253 0.551769 0.056 Uiso 1 1 calc R U . . .
H01I H 0.371774 0.249219 0.536265 0.056 Uiso 1 1 calc R U . . .
C27 C 0.87753(14) 0.03178(13) 0.42668(9) 0.0364(3) Uani 1 1 d . . . . .
H01J H 0.844273 -0.046361 0.391808 0.055 Uiso 1 1 calc R U . . .
H01K H 0.963536 0.062656 0.424688 0.055 Uiso 1 1 calc R U . . .
H01L H 0.827104 0.070419 0.405699 0.055 Uiso 1 1 calc R U . . .
C18 C 0.42946(16) -0.12529(13) 0.52399(10) 0.0398(3) Uani 1 1 d . . . . .
H01M H 0.479976 -0.100576 0.488520 0.060 Uiso 1 1 calc R U . . .
H01N H 0.342419 -0.161327 0.491830 0.060 Uiso 1 1 calc R U . . .
H01O H 0.459046 -0.177299 0.543190 0.060 Uiso 1 1 calc R U . . .
C17 C 0.88109(16) 0.22602(16) 0.92397(10) 0.0474(4) Uani 1 1 d . . . . .
H01P H 0.846226 0.284167 0.923315 0.071 Uiso 1 1 calc R U . . .
H01Q H 0.965926 0.258697 0.960127 0.071 Uiso 1 1 calc R U . . .
H01R H 0.829740 0.175454 0.945389 0.071 Uiso 1 1 calc R U . . .
C36 C 0.64522(15) 0.44056(14) 0.53986(11) 0.0469(4) Uani 1 1 d . . . . .
H01S H 0.651211 0.384158 0.563333 0.070 Uiso 1 1 calc R U . . .
H01T H 0.674168 0.427369 0.488714 0.070 Uiso 1 1 calc R U . . .
H01U H 0.558587 0.437614 0.526703 0.070 Uiso 1 1 calc R U . . .
C26 C 1.14187(17) 0.46896(15) 0.83879(10) 0.0460(4) Uani 1 1 d . . . . .
H01V H 1.061161 0.443220 0.850559 0.069 Uiso 1 1 calc R U . . .
H01W H 1.183976 0.546748 0.873114 0.069 Uiso 1 1 calc R U . . .
H01X H 1.192944 0.426215 0.852014 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5646(2) 0.34688(15) 0.98613(9) 0.0489(4) Uani 1 1 d . . . . .
H01Y H 0.636105 0.403441 0.983705 0.073 Uiso 1 1 calc R U . . .
H H 0.591394 0.317049 1.028025 0.073 Uiso 1 1 calc R U . . .
HA H 0.501526 0.379248 1.001531 0.073 Uiso 1 1 calc R U . . .
C35 C 1.30132(15) 0.77933(13) 0.69345(15) 0.0537(5) Uani 1 1 d . . . . .
H01Z H 1.269282 0.813577 0.656486 0.081 Uiso 1 1 calc R U . . .
HB H 1.388438 0.788106 0.694229 0.081 Uiso 1 1 calc R U . . .
HC H 1.295199 0.814623 0.750186 0.081 Uiso 1 1 calc R U . . .
C11 C 0.54867(12) 0.07457(10) 0.73486(8) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.43025(12) 0.20458(10) 0.76218(8) 0.0246(3) Uani 1 1 d . . . . .
C21 C 1.01604(12) 0.25979(12) 0.71539(9) 0.0284(3) Uani 1 1 d . . . . .
H012 H 1.028158 0.267055 0.772553 0.034 Uiso 1 1 calc R U . . .
C15 C 0.66386(13) 0.01010(11) 0.63779(9) 0.0285(3) Uani 1 1 d . . . . .
H013 H 0.664757 -0.030141 0.582793 0.034 Uiso 1 1 calc R U . . .
C33 C 0.84648(12) 0.57128(10) 0.61663(8) 0.0246(3) Uani 1 1 d . . . . .
C10 C 0.43017(12) 0.08986(11) 0.75400(9) 0.0274(3) Uani 1 1 d . . . . .
H01 H 0.422180 0.077776 0.806781 0.033 Uiso 1 1 calc R U . . .
HD H 0.357932 0.034996 0.708642 0.033 Uiso 1 1 calc R U . . .
C44 C 0.75087(13) 0.85831(11) 0.79341(8) 0.0283(3) Uani 1 1 d . . . . .
H1 H 0.755490 0.908783 0.761953 0.034 Uiso 1 1 calc R U . . .
HE H 0.671271 0.846717 0.809615 0.034 Uiso 1 1 calc R U . . .
C30 C 1.10384(12) 0.63815(11) 0.65132(9) 0.0276(3) Uani 1 1 d . . . . .
C28 C 1.09841(13) 0.44165(11) 0.58861(9) 0.0280(3) Uani 1 1 d . . . . .
H2 H 1.089825 0.417349 0.527555 0.034 Uiso 1 1 calc R U . . .
HF H 1.188157 0.476254 0.616982 0.034 Uiso 1 1 calc R U . . .
C20 C 0.95235(12) 0.15689(11) 0.65368(9) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.15892(16) -0.00419(15) 0.79267(14) 0.0759(6) Uani 1 1 d . . . . .
C51 C 0.17467(14) 0.07702(15) 0.84346(12) 0.0449(4) Uani 1 1 d . . . . .
C50 C 0.19478(18) 0.18157(17) 0.90619(13) 0.0576(5) Uani 1 1 d . . . . .
H6 H 0.121778 0.203865 0.895925 0.086 Uiso 1 1 calc R U . . .
HG H 0.267925 0.236510 0.903790 0.086 Uiso 1 1 calc R U . . .
HH H 0.208354 0.175581 0.961598 0.086 Uiso 1 1 calc R U . . .
N2 N 0.8258(4) 0.4644(4) 0.8954(4) 0.152(2) Uani 1 1 d . . . . .
C49 C 0.7896(4) 0.4208(4) 0.8255(5) 0.123(2) Uani 1 1 d . . . . .
C48 C 0.7435(3) 0.3625(3) 0.7367(4) 0.1219(17) Uani 1 1 d . . . . .
H3A H 0.802161 0.393858 0.708130 0.183 Uiso 1 1 calc R U . . .
H3B H 0.662634 0.368914 0.717245 0.183 Uiso 1 1 calc R U . . .
H3C H 0.734242 0.284870 0.724167 0.183 Uiso 1 1 calc R U . . .
C53 C 0.3944(3) 0.0366(3) 1.00306(19) 0.0950(10) Uani 1 1 d . . . . .
H3 H 0.399294 0.077064 0.963994 0.114 Uiso 1 1 calc R U . . .
HI H 0.320355 0.039065 1.024412 0.114 Uiso 1 1 calc R U . . .
C54 C 0.5071(3) 0.0918(3) 1.07417(18) 0.0863(8) Uani 1 1 d . . . . .
H4 H 0.498252 0.057695 1.117056 0.104 Uiso 1 1 calc R U . . .
HJ H 0.516756 0.170258 1.100084 0.104 Uiso 1 1 calc R U . . .
C52 C 0.3792(3) -0.0821(3) 0.9559(2) 0.0950(9) Uani 1 1 d . . . . .
H5 H 0.364288 -0.124798 0.992946 0.114 Uiso 1 1 calc R U . . .
HK H 0.305855 -0.113592 0.907267 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C40 1.2151(16) . ?
O9 C43 1.2184(16) . ?
O4 C4 1.3794(16) . ?
O4 C8 1.4091(19) . ?
O1 C16 1.3820(17) . ?
O1 C18 1.4254(17) . ?
O5 C7 1.3713(16) . ?
O5 C9 1.4223(17) . ?
O2 C13 1.3799(17) . ?
O2 C17 1.421(2) . ?
O8 C36 1.3971(18) . ?
O8 C33 1.3801(16) . ?
O3 C25 1.3776(16) . ?
O3 C27 1.4185(18) . ?
O10 C35 1.4158(19) . ?
O10 C30 1.3756(16) . ?
O6 C22 1.3707(16) . ?
O6 C26 1.4199(19) . ?
C41 C40 1.4966(18) . ?
C41 C1 1.5065(18) . ?
C41 C42 1.3380(18) . ?
C25 C24 1.3962(19) . ?
C25 C20 1.3939(19) . ?
C22 C23 1.3974(19) . ?
C22 C21 1.3880(19) . ?
C32 C31 1.3953(18) . ?
C32 C37 1.5150(17) . ?
C32 C33 1.3978(18) . ?
C34 H00F 0.9500 . ?
C34 C29 1.3911(18) . ?
C34 C33 1.3892(19) . ?
C38 C43 1.5287(17) . ?
C38 C37 1.5495(17) . ?
C38 C39 1.5483(17) . ?
C38 C44 1.5540(17) . ?
C43 C42 1.4730(18) . ?
C23 C24 1.3886(18) . ?
C23 C28 1.5083(18) . ?
C3 H00J 0.9500 . ?
C3 C2 1.3917(19) . ?
C3 C4 1.3900(19) . ?
C16 C11 1.3914(19) . ?
C16 C15 1.3927(19) . ?
C40 C39 1.5174(18) . ?
C7 C2 1.3994(18) . ?
C7 C6 1.3938(19) . ?
C29 C30 1.3962(18) . ?
C29 C28 1.5143(18) . ?
C2 C1 1.5169(18) . ?
C13 C12 1.3889(19) . ?
C13 C14 1.397(2) . ?
C31 H00Q 0.9500 . ?
C31 C30 1.3905(19) . ?
C24 H00R 0.9500 . ?
C12 H00S 0.9500 . ?
C12 C11 1.3947(19) . ?
C6 H00T 0.9500 . ?
C6 C5 1.3930(19) . ?
C1 H00A 0.9900 . ?
C1 H00B 0.9900 . ?
C4 C5 1.3947(18) . ?
C42 H00W 0.9500 . ?
C14 C19 1.5158(18) . ?
C14 C15 1.392(2) . ?
C37 H00C 0.9900 . ?
C37 H00D 0.9900 . ?
C39 H00Z 1.0000 . ?
C39 C47 1.5306(18) . ?
C47 H01A 0.9900 . ?
C47 H01B 0.9900 . ?
C47 C46 1.499(2) . ?
C19 H01C 0.9900 . ?
C19 H01D 0.9900 . ?
C19 C20 1.5169(18) . ?
C45 H01E 0.9500 . ?
C45 C46 1.322(2) . ?
C45 C44 1.499(2) . ?
C46 H01F 0.9500 . ?
C9 H01G 0.9800 . ?
C9 H01H 0.9800 . ?
C9 H01I 0.9800 . ?
C27 H01J 0.9800 . ?
C27 H01K 0.9800 . ?
C27 H01L 0.9800 . ?
C18 H01M 0.9800 . ?
C18 H01N 0.9800 . ?
C18 H01O 0.9800 . ?
C17 H01P 0.9800 . ?
C17 H01Q 0.9800 . ?
C17 H01R 0.9800 . ?
C36 H01S 0.9800 . ?
C36 H01T 0.9800 . ?
C36 H01U 0.9800 . ?
C26 H01V 0.9800 . ?
C26 H01W 0.9800 . ?
C26 H01X 0.9800 . ?
C8 H01Y 0.9800 . ?
C8 H 0.9800 . ?
C8 HA 0.9800 . ?
C35 H01Z 0.9800 . ?
C35 HB 0.9800 . ?
C35 HC 0.9800 . ?
C11 C10 1.5125(18) . ?
C5 C10 1.5185(18) . ?
C21 H012 0.9500 . ?
C21 C20 1.393(2) . ?
C15 H013 0.9500 . ?
C10 H01 0.9900 . ?
C10 HD 0.9900 . ?
C44 H1 0.9900 . ?
C44 HE 0.9900 . ?
C28 H2 0.9900 . ?
C28 HF 0.9900 . ?
N1 C51 1.133(2) . ?
C51 C50 1.438(3) . ?
C50 H6 0.9800 . ?
C50 HG 0.9800 . ?
C50 HH 0.9800 . ?
N2 C49 1.128(7) . ?
C49 C48 1.439(7) . ?
C48 H3A 0.9800 . ?
C48 H3B 0.9800 . ?
C48 H3C 0.9800 . ?
C53 H3 0.9900 . ?
C53 HI 0.9900 . ?
C53 C54 1.484(4) . ?
C53 C52 1.517(5) . ?
C54 H4 0.9900 . ?
C54 HJ 0.9900 . ?
C54 C52 1.512(4) 2_657 ?
C52 H5 0.9900 . ?
C52 HK 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 C8 117.54(11) . . ?
C16 O1 C18 117.14(11) . . ?
C7 O5 C9 117.78(11) . . ?
C13 O2 C17 117.47(11) . . ?
C33 O8 C36 119.04(11) . . ?
C25 O3 C27 116.70(11) . . ?
C30 O10 C35 117.50(11) . . ?
C22 O6 C26 117.73(12) . . ?
C40 C41 C1 118.01(11) . . ?
C42 C41 C40 119.41(12) . . ?
C42 C41 C1 122.49(12) . . ?
O3 C25 C24 122.79(12) . . ?
O3 C25 C20 117.38(12) . . ?
C20 C25 C24 119.83(12) . . ?
O6 C22 C23 115.78(12) . . ?
O6 C22 C21 124.16(12) . . ?
C21 C22 C23 120.06(12) . . ?
C31 C32 C37 118.85(11) . . ?
C31 C32 C33 117.57(12) . . ?
C33 C32 C37 123.56(11) . . ?
C29 C34 H00F 119.2 . . ?
C33 C34 H00F 119.2 . . ?
C33 C34 C29 121.54(12) . . ?
C43 C38 C37 110.71(10) . . ?
C43 C38 C39 112.38(10) . . ?
C43 C38 C44 103.81(10) . . ?
C37 C38 C44 108.49(10) . . ?
C39 C38 C37 112.96(10) . . ?
C39 C38 C44 107.97(10) . . ?
O9 C43 C38 121.54(12) . . ?
O9 C43 C42 119.54(12) . . ?
C42 C43 C38 118.46(11) . . ?
C22 C23 C28 120.52(12) . . ?
C24 C23 C22 118.57(12) . . ?
C24 C23 C28 120.90(12) . . ?
C2 C3 H00J 119.4 . . ?
C4 C3 H00J 119.4 . . ?
C4 C3 C2 121.24(12) . . ?
O1 C16 C11 116.74(12) . . ?
O1 C16 C15 123.11(12) . . ?
C11 C16 C15 120.13(13) . . ?
O7 C40 C41 120.58(12) . . ?
O7 C40 C39 123.43(12) . . ?
C41 C40 C39 115.98(10) . . ?
O5 C7 C2 115.56(12) . . ?
O5 C7 C6 124.45(12) . . ?
C6 C7 C2 119.99(12) . . ?
C34 C29 C30 118.12(12) . . ?
C34 C29 C28 120.56(12) . . ?
C30 C29 C28 121.32(12) . . ?
C3 C2 C7 118.55(12) . . ?
C3 C2 C1 120.99(11) . . ?
C7 C2 C1 120.46(12) . . ?
O2 C13 C12 123.04(13) . . ?
O2 C13 C14 116.92(12) . . ?
C12 C13 C14 120.04(13) . . ?
C32 C31 H00Q 119.1 . . ?
C30 C31 C32 121.82(12) . . ?
C30 C31 H00Q 119.1 . . ?
C25 C24 H00R 119.3 . . ?
C23 C24 C25 121.44(12) . . ?
C23 C24 H00R 119.3 . . ?
C13 C12 H00S 119.4 . . ?
C13 C12 C11 121.22(12) . . ?
C11 C12 H00S 119.4 . . ?
C7 C6 H00T 119.3 . . ?
C5 C6 C7 121.36(12) . . ?
C5 C6 H00T 119.3 . . ?
C41 C1 C2 113.01(10) . . ?
C41 C1 H00A 109.0 . . ?
C41 C1 H00B 109.0 . . ?
C2 C1 H00A 109.0 . . ?
C2 C1 H00B 109.0 . . ?
H00A C1 H00B 107.8 . . ?
O4 C4 C3 123.56(12) . . ?
O4 C4 C5 116.00(12) . . ?
C3 C4 C5 120.44(12) . . ?
C41 C42 C43 123.48(12) . . ?
C41 C42 H00W 118.3 . . ?
C43 C42 H00W 118.3 . . ?
C13 C14 C19 121.76(13) . . ?
C15 C14 C13 118.71(12) . . ?
C15 C14 C19 119.51(12) . . ?
C32 C37 C38 118.56(10) . . ?
C32 C37 H00C 107.7 . . ?
C32 C37 H00D 107.7 . . ?
C38 C37 H00C 107.7 . . ?
C38 C37 H00D 107.7 . . ?
H00C C37 H00D 107.1 . . ?
C38 C39 H00Z 107.1 . . ?
C40 C39 C38 110.30(10) . . ?
C40 C39 H00Z 107.1 . . ?
C40 C39 C47 112.85(11) . . ?
C47 C39 C38 112.16(11) . . ?
C47 C39 H00Z 107.1 . . ?
C39 C47 H01A 109.0 . . ?
C39 C47 H01B 109.0 . . ?
H01A C47 H01B 107.8 . . ?
C46 C47 C39 112.77(12) . . ?
C46 C47 H01A 109.0 . . ?
C46 C47 H01B 109.0 . . ?
C14 C19 H01C 109.6 . . ?
C14 C19 H01D 109.6 . . ?
C14 C19 C20 110.43(11) . . ?
H01C C19 H01D 108.1 . . ?
C20 C19 H01C 109.6 . . ?
C20 C19 H01D 109.6 . . ?
C46 C45 H01E 118.2 . . ?
C46 C45 C44 123.60(13) . . ?
C44 C45 H01E 118.2 . . ?
C47 C46 H01F 118.2 . . ?
C45 C46 C47 123.51(13) . . ?
C45 C46 H01F 118.2 . . ?
O5 C9 H01G 109.5 . . ?
O5 C9 H01H 109.5 . . ?
O5 C9 H01I 109.5 . . ?
H01G C9 H01H 109.5 . . ?
H01G C9 H01I 109.5 . . ?
H01H C9 H01I 109.5 . . ?
O3 C27 H01J 109.5 . . ?
O3 C27 H01K 109.5 . . ?
O3 C27 H01L 109.5 . . ?
H01J C27 H01K 109.5 . . ?
H01J C27 H01L 109.5 . . ?
H01K C27 H01L 109.5 . . ?
O1 C18 H01M 109.5 . . ?
O1 C18 H01N 109.5 . . ?
O1 C18 H01O 109.5 . . ?
H01M C18 H01N 109.5 . . ?
H01M C18 H01O 109.5 . . ?
H01N C18 H01O 109.5 . . ?
O2 C17 H01P 109.5 . . ?
O2 C17 H01Q 109.5 . . ?
O2 C17 H01R 109.5 . . ?
H01P C17 H01Q 109.5 . . ?
H01P C17 H01R 109.5 . . ?
H01Q C17 H01R 109.5 . . ?
O8 C36 H01S 109.5 . . ?
O8 C36 H01T 109.5 . . ?
O8 C36 H01U 109.5 . . ?
H01S C36 H01T 109.5 . . ?
H01S C36 H01U 109.5 . . ?
H01T C36 H01U 109.5 . . ?
O6 C26 H01V 109.5 . . ?
O6 C26 H01W 109.5 . . ?
O6 C26 H01X 109.5 . . ?
H01V C26 H01W 109.5 . . ?
H01V C26 H01X 109.5 . . ?
H01W C26 H01X 109.5 . . ?
O4 C8 H01Y 109.5 . . ?
O4 C8 H 109.5 . . ?
O4 C8 HA 109.5 . . ?
H01Y C8 H 109.5 . . ?
H01Y C8 HA 109.5 . . ?
H C8 HA 109.5 . . ?
O10 C35 H01Z 109.5 . . ?
O10 C35 HB 109.5 . . ?
O10 C35 HC 109.5 . . ?
H01Z C35 HB 109.5 . . ?
H01Z C35 HC 109.5 . . ?
HB C35 HC 109.5 . . ?
C16 C11 C12 118.71(12) . . ?
C16 C11 C10 121.60(12) . . ?
C12 C11 C10 119.61(12) . . ?
C6 C5 C4 118.39(12) . . ?
C6 C5 C10 120.79(12) . . ?
C4 C5 C10 120.79(12) . . ?
C22 C21 H012 119.3 . . ?
C22 C21 C20 121.41(12) . . ?
C20 C21 H012 119.3 . . ?
C16 C15 H013 119.4 . . ?
C14 C15 C16 121.14(12) . . ?
C14 C15 H013 119.4 . . ?
O8 C33 C32 116.01(11) . . ?
O8 C33 C34 123.42(11) . . ?
C34 C33 C32 120.56(12) . . ?
C11 C10 C5 110.74(10) . . ?
C11 C10 H01 109.5 . . ?
C11 C10 HD 109.5 . . ?
C5 C10 H01 109.5 . . ?
C5 C10 HD 109.5 . . ?
H01 C10 HD 108.1 . . ?
C38 C44 H1 109.1 . . ?
C38 C44 HE 109.1 . . ?
C45 C44 C38 112.59(11) . . ?
C45 C44 H1 109.1 . . ?
C45 C44 HE 109.1 . . ?
H1 C44 HE 107.8 . . ?
O10 C30 C29 116.19(12) . . ?
O10 C30 C31 123.64(12) . . ?
C31 C30 C29 120.17(12) . . ?
C23 C28 C29 113.44(11) . . ?
C23 C28 H2 108.9 . . ?
C23 C28 HF 108.9 . . ?
C29 C28 H2 108.9 . . ?
C29 C28 HF 108.9 . . ?
H2 C28 HF 107.7 . . ?
C25 C20 C19 121.31(13) . . ?
C21 C20 C25 118.68(12) . . ?
C21 C20 C19 119.92(12) . . ?
N1 C51 C50 178.4(2) . . ?
C51 C50 H6 109.5 . . ?
C51 C50 HG 109.5 . . ?
C51 C50 HH 109.5 . . ?
H6 C50 HG 109.5 . . ?
H6 C50 HH 109.5 . . ?
HG C50 HH 109.5 . . ?
N2 C49 C48 178.4(5) . . ?
C49 C48 H3A 109.5 . . ?
C49 C48 H3B 109.5 . . ?
C49 C48 H3C 109.5 . . ?
H3A C48 H3B 109.5 . . ?
H3A C48 H3C 109.5 . . ?
H3B C48 H3C 109.5 . . ?
H3 C53 HI 107.8 . . ?
C54 C53 H3 109.1 . . ?
C54 C53 HI 109.1 . . ?
C54 C53 C52 112.6(2) . . ?
C52 C53 H3 109.1 . . ?
C52 C53 HI 109.1 . . ?
C53 C54 H4 109.6 . . ?
C53 C54 HJ 109.6 . . ?
C53 C54 C52 110.1(2) . 2_657 ?
H4 C54 HJ 108.1 . . ?
C52 C54 H4 109.6 2_657 . ?
C52 C54 HJ 109.6 2_657 . ?
C53 C52 H5 109.3 . . ?
C53 C52 HK 109.3 . . ?
C54 C52 C53 111.6(3) 2_657 . ?
C54 C52 H5 109.3 2_657 . ?
C54 C52 HK 109.3 2_657 . ?
H5 C52 HK 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C40 C39 C38 -132.38(13) . . . . ?
O7 C40 C39 C47 -6.06(18) . . . . ?
O9 C43 C42 C41 -168.49(13) . . . . ?
O4 C4 C5 C6 -178.74(11) . . . . ?
O4 C4 C5 C10 -0.76(18) . . . . ?
O1 C16 C11 C12 179.81(11) . . . . ?
O1 C16 C11 C10 -3.31(18) . . . . ?
O1 C16 C15 C14 178.57(12) . . . . ?
O5 C7 C2 C3 -178.73(11) . . . . ?
O5 C7 C2 C1 1.98(17) . . . . ?
O5 C7 C6 C5 -179.97(12) . . . . ?
O2 C13 C12 C11 -179.76(12) . . . . ?
O2 C13 C14 C19 -3.61(18) . . . . ?
O2 C13 C14 C15 178.25(11) . . . . ?
O3 C25 C24 C23 -179.47(12) . . . . ?
O3 C25 C20 C19 -4.07(18) . . . . ?
O3 C25 C20 C21 179.33(11) . . . . ?
O6 C22 C23 C24 -179.13(11) . . . . ?
O6 C22 C23 C28 1.71(18) . . . . ?
O6 C22 C21 C20 178.91(12) . . . . ?
C41 C40 C39 C38 49.01(14) . . . . ?
C41 C40 C39 C47 175.33(11) . . . . ?
C22 C23 C24 C25 -0.31(19) . . . . ?
C22 C23 C28 C29 -67.41(16) . . . . ?
C22 C21 C20 C25 0.64(19) . . . . ?
C22 C21 C20 C19 -176.01(12) . . . . ?
C32 C31 C30 O10 178.33(13) . . . . ?
C32 C31 C30 C29 -2.7(2) . . . . ?
C34 C29 C30 O10 -177.05(12) . . . . ?
C34 C29 C30 C31 3.95(19) . . . . ?
C34 C29 C28 C23 -45.60(17) . . . . ?
C38 C43 C42 C41 3.88(19) . . . . ?
C38 C39 C47 C46 41.99(16) . . . . ?
C43 C38 C37 C32 -92.76(13) . . . . ?
C43 C38 C39 C40 -47.00(13) . . . . ?
C43 C38 C39 C47 -173.70(11) . . . . ?
C43 C38 C44 C45 166.71(11) . . . . ?
C23 C22 C21 C20 -0.6(2) . . . . ?
C3 C2 C1 C41 100.86(14) . . . . ?
C3 C4 C5 C6 1.61(19) . . . . ?
C3 C4 C5 C10 179.59(12) . . . . ?
C16 C11 C10 C5 -103.18(14) . . . . ?
C40 C41 C1 C2 -76.11(14) . . . . ?
C40 C41 C42 C43 -3.75(19) . . . . ?
C40 C39 C47 C46 -83.32(14) . . . . ?
C7 C2 C1 C41 -79.87(15) . . . . ?
C7 C6 C5 C4 -1.22(19) . . . . ?
C7 C6 C5 C10 -179.20(11) . . . . ?
C29 C34 C33 O8 177.73(12) . . . . ?
C29 C34 C33 C32 -3.4(2) . . . . ?
C2 C3 C4 O4 -179.97(12) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C2 C7 C6 C5 -0.44(19) . . . . ?
C13 C12 C11 C16 1.72(19) . . . . ?
C13 C12 C11 C10 -175.22(12) . . . . ?
C13 C14 C19 C20 -87.78(15) . . . . ?
C13 C14 C15 C16 1.34(19) . . . . ?
C31 C32 C37 C38 -133.89(13) . . . . ?
C31 C32 C33 O8 -176.48(11) . . . . ?
C31 C32 C33 C34 4.52(19) . . . . ?
C24 C25 C20 C19 176.13(12) . . . . ?
C24 C25 C20 C21 -0.47(19) . . . . ?
C24 C23 C28 C29 113.44(14) . . . . ?
C12 C13 C14 C19 176.73(12) . . . . ?
C12 C13 C14 C15 -1.41(19) . . . . ?
C12 C11 C10 C5 73.67(15) . . . . ?
C6 C7 C2 C3 1.70(18) . . . . ?
C6 C7 C2 C1 -177.59(11) . . . . ?
C6 C5 C10 C11 85.28(15) . . . . ?
C1 C41 C40 O7 -19.32(18) . . . . ?
C1 C41 C40 C39 159.33(11) . . . . ?
C1 C41 C42 C43 172.70(11) . . . . ?
C4 C3 C2 C7 -1.32(19) . . . . ?
C4 C3 C2 C1 177.97(12) . . . . ?
C4 C5 C10 C11 -92.65(14) . . . . ?
C42 C41 C40 O7 157.29(13) . . . . ?
C42 C41 C40 C39 -24.06(17) . . . . ?
C42 C41 C1 C2 107.40(14) . . . . ?
C14 C13 C12 C11 -0.12(19) . . . . ?
C14 C19 C20 C25 -97.93(15) . . . . ?
C14 C19 C20 C21 78.62(16) . . . . ?
C37 C32 C31 C30 -179.91(12) . . . . ?
C37 C32 C33 O8 1.82(18) . . . . ?
C37 C32 C33 C34 -177.18(12) . . . . ?
C37 C38 C43 O9 -37.82(16) . . . . ?
C37 C38 C43 C42 149.97(11) . . . . ?
C37 C38 C39 C40 -173.14(10) . . . . ?
C37 C38 C39 C47 60.16(14) . . . . ?
C37 C38 C44 C45 -75.50(14) . . . . ?
C39 C38 C43 O9 -165.16(12) . . . . ?
C39 C38 C43 C42 22.63(15) . . . . ?
C39 C38 C37 C32 34.27(15) . . . . ?
C39 C38 C44 C45 47.24(14) . . . . ?
C39 C47 C46 C45 -11.5(2) . . . . ?
C19 C14 C15 C16 -176.84(12) . . . . ?
C46 C45 C44 C38 -19.2(2) . . . . ?
C9 O5 C7 C2 -177.16(12) . . . . ?
C9 O5 C7 C6 2.39(19) . . . . ?
C27 O3 C25 C24 10.60(19) . . . . ?
C27 O3 C25 C20 -169.19(12) . . . . ?
C18 O1 C16 C11 -156.21(13) . . . . ?
C18 O1 C16 C15 25.43(18) . . . . ?
C17 O2 C13 C12 -0.53(19) . . . . ?
C17 O2 C13 C14 179.82(13) . . . . ?
C36 O8 C33 C32 166.70(14) . . . . ?
C36 O8 C33 C34 -14.3(2) . . . . ?
C26 O6 C22 C23 179.89(13) . . . . ?
C26 O6 C22 C21 0.3(2) . . . . ?
C8 O4 C4 C3 -3.7(2) . . . . ?
C8 O4 C4 C5 176.66(14) . . . . ?
C35 O10 C30 C29 172.25(15) . . . . ?
C35 O10 C30 C31 -8.8(2) . . . . ?
C11 C16 C15 C14 0.26(19) . . . . ?
C21 C22 C23 C24 0.47(19) . . . . ?
C21 C22 C23 C28 -178.70(12) . . . . ?
C15 C16 C11 C12 -1.78(19) . . . . ?
C15 C16 C11 C10 175.10(12) . . . . ?
C15 C14 C19 C20 90.35(15) . . . . ?
C33 C32 C31 C30 -1.52(19) . . . . ?
C33 C32 C37 C38 47.82(17) . . . . ?
C33 C34 C29 C30 -0.96(19) . . . . ?
C33 C34 C29 C28 179.53(12) . . . . ?
C44 C38 C43 O9 78.42(14) . . . . ?
C44 C38 C43 C42 -93.79(13) . . . . ?
C44 C38 C37 C32 153.94(11) . . . . ?
C44 C38 C39 C40 66.89(13) . . . . ?
C44 C38 C39 C47 -59.81(14) . . . . ?
C44 C45 C46 C47 0.1(2) . . . . ?
C30 C29 C28 C23 134.91(13) . . . . ?
C28 C23 C24 C25 178.85(12) . . . . ?
C28 C29 C30 O10 2.46(19) . . . . ?
C28 C29 C30 C31 -176.54(12) . . . . ?
C20 C25 C24 C23 0.32(19) . . . . ?
C54 C53 C52 C54 -55.6(3) . . . 2_657 ?
C52 C53 C54 C52 54.8(4) . . . 2_657 ?

_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 2.770
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_etp5da_auto
_database_code_depnum_ccdc_archive 'CCDC 2223642'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H66 O10, C2 H3 N'
_chemical_formula_sum            'C57 H69 N O10'
_chemical_formula_weight         928.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0623(3)
_cell_length_b                   13.1664(2)
_cell_length_c                   16.5167(3)
_cell_angle_alpha                99.2010(10)
_cell_angle_beta                 92.828(2)
_cell_angle_gamma                101.636(2)
_cell_volume                     2527.12(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25968
_cell_measurement_temperature    160.01(10)
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      2.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35596
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.366
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00 112.00   0.50    0.05    --  103.34-125.00 -30.00   94
  2  ω     24.00  89.00   0.50    0.05    --   47.22-125.00 -60.00  130
  3  ω     87.00 112.00   0.50    0.05    --  103.34-125.00-150.00   50
  4  ω     77.00 111.00   0.50    0.05    --  103.34-125.00-180.00   68
  5  ω     34.00  68.00   0.50    0.05    --  103.34-125.00-180.00   68
  6  ω     38.00  63.00   0.50    0.05    --  103.34-125.00-150.00   50
  7  ω     46.00 104.00   0.50    0.05    --  103.34 -94.00-150.00  116
  8  ω     43.00  89.00   0.50    0.05    --  103.34 -94.00 -90.00   92
  9  ω     62.00 105.00   0.50    0.05    --  103.34 -94.00 -60.00   86
 10  ω     32.00 101.00   0.50    0.05    --  103.34 -94.00 -30.00  138
 11  ω     55.00  91.00   0.50    0.05    --  103.34 -94.00  30.00   72
 12  ω     35.00  61.00   0.50    0.05    --  103.34 -61.00  90.00   52
 13  ω    -22.00  36.00   0.50    0.05    --   47.22 -77.00 120.00  116
 14  ω    -18.00  41.00   0.50    0.05    --   47.22 -76.00 -75.00  118
 15  ω     44.00  69.00   0.50    0.05    --  103.34 -76.00 -75.00   50
 16  ω    100.00 162.00   0.50    0.05    --  103.34 125.00 -60.00  124
 17  ω     26.00 108.00   0.50    0.05    --   47.22  76.00  51.00  164
 18  ω     82.00 174.00   0.50    0.05    --  103.34  76.00  51.00  184
 19  ω    146.00 171.00   0.50    0.05    --  103.34  15.00 -30.00   50
 20  ω     99.00 134.00   0.50    0.05    --  103.34  15.00 -30.00   70
 21  ω    124.00 154.00   0.50    0.05    --  103.34  45.00  30.00   60
 22  ω   -109.00 -73.00   0.50    0.05    -- -100.00 125.00  60.00   72
 23  ω   -111.00 -64.00   0.50    0.05    -- -100.00 125.00-150.00   94
 24  ω   -110.00 -79.00   0.50    0.05    -- -100.00 125.00 -30.00   62
 25  ω    -73.00 -31.00   0.50    0.05    -- -100.00 125.00 -30.00   84
 26  ω    -67.00 -33.00   0.50    0.05    -- -100.00 125.00  60.00   68
 27  ω   -107.00 -70.00   0.50    0.05    -- -100.00 108.00 167.79   74
 28  ω   -102.00 -63.00   0.50    0.05    -- -100.00  77.00 120.00   78
 29  ω    -64.00 -38.00   0.50    0.05    -- -100.00  61.00 150.00   52
 30  ω    -65.00 -40.00   0.50    0.05    -- -100.00  61.00 120.00   50
 31  ω    -19.00  27.00   0.50    0.05    --  -47.22  19.00  30.00   92
 32  ω    -66.00   8.00   0.50    0.05    --  -47.22  76.00  51.00  148
 33  ω    -68.00 -30.00   0.50    0.05    -- -100.00  61.00  60.00   76
 34  ω    -76.00 -50.00   0.50    0.05    -- -100.00  76.00  51.00   52
 35  ω   -170.00 -95.00   0.50    0.05    -- -100.00 -45.00-120.00  150
 36  ω   -169.00 -89.00   0.50    0.05    -- -100.00 -45.00-150.00  160
 37  ω   -118.00 -27.00   0.50    0.05    --  -47.22 -76.00 -75.00  182
 38  ω   -172.00 -80.00   0.50    0.05    -- -100.00 -76.00 -75.00  184
 39  ω   -170.00-127.00   0.50    0.05    -- -100.00 -45.00 -30.00   86
 40  ω   -117.00 -89.00   0.50    0.05    -- -100.00 -45.00 -30.00   56
 41  ω   -168.00 -80.00   0.50    0.05    -- -100.00-125.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446974000
_diffrn_orient_matrix_UB_12      0.0841523000
_diffrn_orient_matrix_UB_13      0.0769101000
_diffrn_orient_matrix_UB_21      0.1227792000
_diffrn_orient_matrix_UB_22      -0.0082964000
_diffrn_orient_matrix_UB_23      -0.0163337000
_diffrn_orient_matrix_UB_31      0.0072621000
_diffrn_orient_matrix_UB_32      0.0869726000
_diffrn_orient_matrix_UB_33      -0.0530112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9070
_reflns_number_total             10101
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.032
_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)+(0.0471P)²+0.6732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1012
_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 Ternary CH refined with riding coordinates:
 C10(H014)
2.b Secondary CH2 refined with riding coordinates:
 C33(H00A,H00C), C22(H00E,H00F), C11(H00G,H00I), C44(H01A,H01B), C55(H01C,
 H01D), C53(H01E,H01F), C42(H01G,H01H), C31(H01I,H01J), C40(H01L,H01M), C9(H01N,
 H01O), C20(H01P,H01Q), C51(H01R,H01S), C18(H01W,H01X), C6(H01Y,H), C29(H4,HI)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H00B), C27(H00D), C16(H00H), C35(H00K), C49(H00L), C24(H00Q), C46(H00W),
 C13(H00Z), C3(H01K), C8(H2), C7(H6)
2.d Idealised Me refined as rotating group:
 C54(H01T,H01U,H01V), C19(H01Z,HA,HB), C43(H01,HC,HD), C52(H1,HE,HF), C32(H3,
 HG,HH), C41(H5,HJ,HK), C21(H7,HL,HM), C30(H8,HN,HO), C56(H9,HP,HQ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.59335(7) 0.06433(6) 0.26805(5) 0.02961(17) Uani 1 1 d . . . . .
O1 O 0.54976(7) 0.35817(7) 0.52199(5) 0.0383(2) Uani 1 1 d . . . . .
O5 O 0.27396(7) 0.55424(6) 0.07514(6) 0.0363(2) Uani 1 1 d . . . . .
O3 O 0.59766(8) 0.47395(6) 0.22735(6) 0.0385(2) Uani 1 1 d . . . . .
O7 O 0.36117(7) 0.15384(6) 0.03964(6) 0.03536(19) Uani 1 1 d . . . . .
O8 O -0.03574(8) -0.00437(7) 0.27596(5) 0.0380(2) Uani 1 1 d . . . . .
O2 O 0.10236(8) 0.27167(7) 0.57018(5) 0.0421(2) Uani 1 1 d . . . . .
O10 O 0.29863(7) -0.05162(6) 0.44347(5) 0.03562(19) Uani 1 1 d . . . . .
O4 O -0.03665(9) 0.38958(7) 0.32007(6) 0.0465(2) Uani 1 1 d . . . . .
O6 O -0.04596(8) 0.17793(8) 0.01888(5) 0.0480(2) Uani 1 1 d . . . . .
C38 C 0.56826(9) 0.18955(8) 0.17843(7) 0.0262(2) Uani 1 1 d . . . . .
H00B H 0.550626 0.134907 0.131726 0.031 Uiso 1 1 calc R U . . .
C48 C 0.20366(10) 0.36967(9) 0.05069(7) 0.0281(2) Uani 1 1 d . . . . .
C27 C 0.46575(9) 0.08144(9) 0.42935(7) 0.0285(2) Uani 1 1 d . . . . .
H00D H 0.495336 0.031277 0.393647 0.034 Uiso 1 1 calc R U . . .
C15 C 0.11146(9) 0.11321(9) 0.48234(7) 0.0298(2) Uani 1 1 d . . . . .
C39 C 0.59114(9) 0.16473(8) 0.25536(7) 0.0251(2) Uani 1 1 d . . . . .
C26 C 0.52699(9) 0.18489(9) 0.44872(7) 0.0270(2) Uani 1 1 d . . . . .
C16 C 0.07660(10) 0.04187(9) 0.40930(7) 0.0303(2) Uani 1 1 d . . . . .
H00H H 0.104940 -0.020912 0.399851 0.036 Uiso 1 1 calc R U . . .
C37 C 0.57071(9) 0.29327(8) 0.16855(7) 0.0259(2) Uani 1 1 d . . . . .
C50 C 0.33519(10) 0.25172(9) 0.04940(7) 0.0284(2) Uani 1 1 d . . . . .
C35 C 0.61776(9) 0.34634(9) 0.31525(7) 0.0290(2) Uani 1 1 d . . . . .
H00K H 0.634228 0.400870 0.362061 0.035 Uiso 1 1 calc R U . . .
C49 C 0.22540(10) 0.26826(9) 0.03922(7) 0.0296(2) Uani 1 1 d . . . . .
H00L H 0.163870 0.209327 0.024134 0.036 Uiso 1 1 calc R U . . .
C33 C 0.63712(9) 0.21729(9) 0.41011(7) 0.0278(2) Uani 1 1 d . . . . .
H00A H 0.678736 0.159325 0.405672 0.033 Uiso 1 1 calc R U . . .
H00C H 0.685276 0.279637 0.445955 0.033 Uiso 1 1 calc R U . . .
C23 C 0.31742(9) 0.12263(9) 0.51369(7) 0.0290(2) Uani 1 1 d . . . . .
C34 C 0.61546(9) 0.24328(8) 0.32532(7) 0.0253(2) Uani 1 1 d . . . . .
C2 C -0.07321(9) 0.22335(9) 0.23428(7) 0.0286(2) Uani 1 1 d . . . . .
C24 C 0.37994(10) 0.22556(9) 0.53445(7) 0.0310(2) Uani 1 1 d . . . . .
H00Q H 0.351140 0.275405 0.571038 0.037 Uiso 1 1 calc R U . . .
C36 C 0.59647(9) 0.37160(8) 0.23804(7) 0.0283(2) Uani 1 1 d . . . . .
C45 C 0.42749(9) 0.33711(9) 0.07050(7) 0.0271(2) Uani 1 1 d . . . . .
C22 C 0.19983(10) 0.09264(10) 0.54299(7) 0.0324(2) Uani 1 1 d . . . . .
H00E H 0.196866 0.134449 0.597964 0.039 Uiso 1 1 calc R U . . .
H00F H 0.183268 0.017185 0.547829 0.039 Uiso 1 1 calc R U . . .
C12 C -0.04314(9) 0.15137(9) 0.36442(7) 0.0284(2) Uani 1 1 d . . . . .
C25 C 0.48406(10) 0.25722(9) 0.50271(7) 0.0293(2) Uani 1 1 d . . . . .
C46 C 0.40669(10) 0.43783(9) 0.07919(7) 0.0295(2) Uani 1 1 d . . . . .
H00W H 0.468649 0.496673 0.092227 0.035 Uiso 1 1 calc R U . . .
C17 C 0.00122(9) 0.06087(9) 0.35011(7) 0.0295(2) Uani 1 1 d . . . . .
C11 C -0.12774(9) 0.17178(10) 0.30151(7) 0.0314(2) Uani 1 1 d . . . . .
H00G H -0.178655 0.104027 0.276450 0.038 Uiso 1 1 calc R U . . .
H00I H -0.175036 0.217347 0.329919 0.038 Uiso 1 1 calc R U . . .
C13 C -0.01032(10) 0.22121(9) 0.43772(7) 0.0313(2) Uani 1 1 d . . . . .
H00Z H -0.041464 0.282328 0.448183 0.038 Uiso 1 1 calc R U . . .
C47 C 0.29678(10) 0.45465(9) 0.06921(7) 0.0292(2) Uani 1 1 d . . . . .
C44 C 0.54679(9) 0.31959(9) 0.08414(7) 0.0286(2) Uani 1 1 d . . . . .
H01A H 0.601981 0.383933 0.077740 0.034 Uiso 1 1 calc R U . . .
H01B H 0.557867 0.261334 0.041500 0.034 Uiso 1 1 calc R U . . .
C55 C 0.08352(10) 0.38615(10) 0.04212(7) 0.0306(2) Uani 1 1 d . . . . .
H01C H 0.048696 0.349948 -0.013185 0.037 Uiso 1 1 calc R U . . .
H01D H 0.087040 0.462371 0.044590 0.037 Uiso 1 1 calc R U . . .
C14 C 0.06722(10) 0.20379(9) 0.49633(7) 0.0313(2) Uani 1 1 d . . . . .
C10 C 0.05915(10) 0.38415(9) 0.19595(7) 0.0293(2) Uani 1 1 d . . . . .
H014 H 0.129848 0.355873 0.199712 0.035 Uiso 1 1 calc R U . . .
C28 C 0.36219(9) 0.04983(9) 0.46107(7) 0.0286(2) Uani 1 1 d . . . . .
C53 C 0.27058(11) 0.06351(9) 0.01716(8) 0.0362(3) Uani 1 1 d . . . . .
H01E H 0.233990 0.062839 -0.037963 0.043 Uiso 1 1 calc R U . . .
H01F H 0.212526 0.064145 0.057467 0.043 Uiso 1 1 calc R U . . .
C42 C 0.69339(11) 0.55080(9) 0.26686(8) 0.0358(3) Uani 1 1 d . . . . .
H01G H 0.764268 0.526200 0.255318 0.043 Uiso 1 1 calc R U . . .
H01H H 0.688436 0.562852 0.327163 0.043 Uiso 1 1 calc R U . . .
C1 C -0.01928(10) 0.33782(9) 0.25599(7) 0.0304(2) Uani 1 1 d . . . . .
C31 C 0.33506(11) -0.12422(9) 0.38192(8) 0.0368(3) Uani 1 1 d . . . . .
H01I H 0.410309 -0.135873 0.399939 0.044 Uiso 1 1 calc R U . . .
H01J H 0.341171 -0.096406 0.329690 0.044 Uiso 1 1 calc R U . . .
C5 C 0.00382(10) 0.34743(9) 0.10675(7) 0.0301(2) Uani 1 1 d . . . . .
C3 C -0.07583(10) 0.17397(10) 0.15669(7) 0.0334(3) Uani 1 1 d . . . . .
H01K H -0.104414 0.100009 0.144907 0.040 Uiso 1 1 calc R U . . .
C4 C -0.03681(10) 0.22796(10) 0.08843(7) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.71674(14) 0.98945(12) 0.77876(9) 0.0631(4) Uani 1 1 d . . . . .
C40 C 0.58968(12) -0.01439(9) 0.19764(8) 0.0366(3) Uani 1 1 d . . . . .
H01L H 0.648307 0.010084 0.161118 0.044 Uiso 1 1 calc R U . . .
H01M H 0.514327 -0.030052 0.166325 0.044 Uiso 1 1 calc R U . . .
C9 C 0.09351(13) 0.50381(10) 0.21870(8) 0.0412(3) Uani 1 1 d . . . . .
H01N H 0.109268 0.523843 0.279177 0.049 Uiso 1 1 calc R U . . .
H01O H 0.164308 0.528880 0.193304 0.049 Uiso 1 1 calc R U . . .
C20 C 0.00179(12) -0.10118(10) 0.25868(8) 0.0385(3) Uani 1 1 d . . . . .
H01P H -0.028366 -0.148545 0.297034 0.046 Uiso 1 1 calc R U . . .
H01Q H 0.085788 -0.087998 0.264518 0.046 Uiso 1 1 calc R U . . .
C51 C 0.35632(12) 0.64104(9) 0.12013(8) 0.0383(3) Uani 1 1 d . . . . .
H01R H 0.425402 0.654027 0.090094 0.046 Uiso 1 1 calc R U . . .
H01S H 0.377958 0.626259 0.174972 0.046 Uiso 1 1 calc R U . . .
C54 C 0.32204(12) -0.03144(10) 0.01651(9) 0.0408(3) Uani 1 1 d . . . . .
H01T H 0.384370 -0.027483 -0.019519 0.061 Uiso 1 1 calc R U . . .
H01U H 0.263980 -0.095352 -0.003901 0.061 Uiso 1 1 calc R U . . .
H01V H 0.351320 -0.033417 0.072518 0.061 Uiso 1 1 calc R U . . .
C18 C 0.06965(11) 0.37166(11) 0.58161(8) 0.0405(3) Uani 1 1 d . . . . .
H01W H 0.082981 0.403435 0.640693 0.049 Uiso 1 1 calc R U . . .
H01X H -0.012707 0.360318 0.565710 0.049 Uiso 1 1 calc R U . . .
C57 C 0.71303(13) 0.90510(12) 0.74854(9) 0.0472(3) Uani 1 1 d . . . . .
C6 C -0.10425(11) 0.39354(12) 0.09912(9) 0.0437(3) Uani 1 1 d . . . . .
H01Y H -0.129852 0.386001 0.040175 0.052 Uiso 1 1 calc R U . . .
H H -0.165716 0.352761 0.125826 0.052 Uiso 1 1 calc R U . . .
C19 C 0.13368(13) 0.44769(11) 0.53205(9) 0.0479(3) Uani 1 1 d . . . . .
H01Z H 0.110150 0.422909 0.473379 0.072 Uiso 1 1 calc R U . . .
HA H 0.215428 0.451988 0.541825 0.072 Uiso 1 1 calc R U . . .
HB H 0.117015 0.517496 0.548782 0.072 Uiso 1 1 calc R U . . .
C43 C 0.69393(14) 0.65099(11) 0.23420(10) 0.0513(4) Uani 1 1 d . . . . .
H01 H 0.699360 0.638367 0.174569 0.077 Uiso 1 1 calc R U . . .
HC H 0.759205 0.705216 0.260689 0.077 Uiso 1 1 calc R U . . .
HD H 0.623577 0.674773 0.246037 0.077 Uiso 1 1 calc R U . . .
C52 C 0.30206(14) 0.73530(11) 0.12896(10) 0.0508(4) Uani 1 1 d . . . . .
H1 H 0.283008 0.750163 0.074296 0.076 Uiso 1 1 calc R U . . .
HE H 0.355173 0.796467 0.160933 0.076 Uiso 1 1 calc R U . . .
HF H 0.232707 0.720593 0.157390 0.076 Uiso 1 1 calc R U . . .
C8 C 0.00367(16) 0.55632(12) 0.19092(10) 0.0532(4) Uani 1 1 d . . . . .
H2 H 0.009541 0.628755 0.212405 0.064 Uiso 1 1 calc R U . . .
C32 C 0.24709(14) -0.22618(11) 0.36998(9) 0.0489(3) Uani 1 1 d . . . . .
H3 H 0.269502 -0.278332 0.328303 0.073 Uiso 1 1 calc R U . . .
HG H 0.173217 -0.213683 0.351739 0.073 Uiso 1 1 calc R U . . .
HH H 0.241545 -0.252609 0.422155 0.073 Uiso 1 1 calc R U . . .
C29 C 0.52881(13) 0.42278(11) 0.59459(10) 0.0503(4) Uani 1 1 d . . . . .
H4 H 0.521471 0.382331 0.640386 0.060 Uiso 1 1 calc R U . . .
HI H 0.456975 0.446354 0.585532 0.060 Uiso 1 1 calc R U . . .
C41 C 0.61153(15) -0.11121(10) 0.22745(10) 0.0501(4) Uani 1 1 d . . . . .
H5 H 0.610350 -0.166933 0.180146 0.075 Uiso 1 1 calc R U . . .
HJ H 0.552461 -0.135200 0.262933 0.075 Uiso 1 1 calc R U . . .
HK H 0.686005 -0.094603 0.258714 0.075 Uiso 1 1 calc R U . . .
C7 C -0.08360(15) 0.50764(13) 0.13809(10) 0.0543(4) Uani 1 1 d . . . . .
H6 H -0.136902 0.547313 0.123729 0.065 Uiso 1 1 calc R U . . .
C21 C -0.04284(16) -0.14981(12) 0.17135(9) 0.0551(4) Uani 1 1 d . . . . .
H7 H -0.011743 -0.102309 0.134148 0.083 Uiso 1 1 calc R U . . .
HL H -0.125922 -0.161520 0.166426 0.083 Uiso 1 1 calc R U . . .
HM H -0.019878 -0.217225 0.156675 0.083 Uiso 1 1 calc R U . . .
C30 C 0.62566(15) 0.51635(13) 0.61603(11) 0.0617(4) Uani 1 1 d . . . . .
H8 H 0.628286 0.559383 0.572646 0.092 Uiso 1 1 calc R U . . .
HN H 0.697130 0.492397 0.621017 0.092 Uiso 1 1 calc R U . . .
HO H 0.614882 0.558440 0.668454 0.092 Uiso 1 1 calc R U . . .
C56 C 0.70730(15) 0.79761(13) 0.70861(12) 0.0597(4) Uani 1 1 d . . . . .
H9 H 0.679589 0.749363 0.746149 0.089 Uiso 1 1 calc R U . . .
HP H 0.783145 0.789241 0.694092 0.089 Uiso 1 1 calc R U . . .
HQ H 0.655295 0.781524 0.658583 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 C39 1.3764(12) . ?
O9 C40 1.4211(14) . ?
O1 C25 1.3824(14) . ?
O1 C29 1.4198(16) . ?
O5 C47 1.3827(13) . ?
O5 C51 1.4292(15) . ?
O3 C36 1.3841(13) . ?
O3 C42 1.4234(15) . ?
O7 C50 1.3736(13) . ?
O7 C53 1.4286(14) . ?
O8 C17 1.3754(14) . ?
O8 C20 1.4284(15) . ?
O2 C14 1.3833(14) . ?
O2 C18 1.4359(16) . ?
O10 C28 1.3773(14) . ?
O10 C31 1.4294(15) . ?
O4 C1 1.2155(14) . ?
O6 C4 1.2173(15) . ?
C38 H00B 0.9500 . ?
C38 C39 1.3899(15) . ?
C38 C37 1.3957(15) . ?
C48 C49 1.3975(16) . ?
C48 C47 1.3988(16) . ?
C48 C55 1.5112(16) . ?
C27 H00D 0.9500 . ?
C27 C26 1.3910(16) . ?
C27 C28 1.3902(16) . ?
C15 C16 1.3938(17) . ?
C15 C22 1.5202(16) . ?
C15 C14 1.3932(17) . ?
C39 C34 1.3973(15) . ?
C26 C33 1.5150(15) . ?
C26 C25 1.3940(16) . ?
C16 H00H 0.9500 . ?
C16 C17 1.3883(16) . ?
C37 C36 1.3909(16) . ?
C37 C44 1.5173(15) . ?
C50 C49 1.3913(16) . ?
C50 C45 1.3987(16) . ?
C35 H00K 0.9500 . ?
C35 C34 1.3883(15) . ?
C35 C36 1.3931(16) . ?
C49 H00L 0.9500 . ?
C33 H00A 0.9900 . ?
C33 H00C 0.9900 . ?
C33 C34 1.5166(15) . ?
C23 C24 1.3916(17) . ?
C23 C22 1.5182(16) . ?
C23 C28 1.3980(16) . ?
C2 C11 1.5033(15) . ?
C2 C1 1.4939(16) . ?
C2 C3 1.3369(17) . ?
C24 H00Q 0.9500 . ?
C24 C25 1.3962(16) . ?
C45 C46 1.3852(15) . ?
C45 C44 1.5144(15) . ?
C22 H00E 0.9900 . ?
C22 H00F 0.9900 . ?
C12 C17 1.3934(16) . ?
C12 C11 1.5128(15) . ?
C12 C13 1.3848(17) . ?
C46 H00W 0.9500 . ?
C46 C47 1.3937(16) . ?
C11 H00G 0.9900 . ?
C11 H00I 0.9900 . ?
C13 H00Z 0.9500 . ?
C13 C14 1.3902(17) . ?
C44 H01A 0.9900 . ?
C44 H01B 0.9900 . ?
C55 H01C 0.9900 . ?
C55 H01D 0.9900 . ?
C55 C5 1.5496(15) . ?
C10 H014 1.0000 . ?
C10 C1 1.5179(16) . ?
C10 C5 1.5475(16) . ?
C10 C9 1.5254(16) . ?
C53 H01E 0.9900 . ?
C53 H01F 0.9900 . ?
C53 C54 1.5025(17) . ?
C42 H01G 0.9900 . ?
C42 H01H 0.9900 . ?
C42 C43 1.5019(17) . ?
C31 H01I 0.9900 . ?
C31 H01J 0.9900 . ?
C31 C32 1.5123(18) . ?
C5 C4 1.5258(17) . ?
C5 C6 1.5528(16) . ?
C3 H01K 0.9500 . ?
C3 C4 1.4736(17) . ?
N1 C57 1.134(2) . ?
C40 H01L 0.9900 . ?
C40 H01M 0.9900 . ?
C40 C41 1.5035(17) . ?
C9 H01N 0.9900 . ?
C9 H01O 0.9900 . ?
C9 C8 1.489(2) . ?
C20 H01P 0.9900 . ?
C20 H01Q 0.9900 . ?
C20 C21 1.5064(19) . ?
C51 H01R 0.9900 . ?
C51 H01S 0.9900 . ?
C51 C52 1.5064(18) . ?
C54 H01T 0.9800 . ?
C54 H01U 0.9800 . ?
C54 H01V 0.9800 . ?
C18 H01W 0.9900 . ?
C18 H01X 0.9900 . ?
C18 C19 1.510(2) . ?
C57 C56 1.449(2) . ?
C6 H01Y 0.9900 . ?
C6 H 0.9900 . ?
C6 C7 1.502(2) . ?
C19 H01Z 0.9800 . ?
C19 HA 0.9800 . ?
C19 HB 0.9800 . ?
C43 H01 0.9800 . ?
C43 HC 0.9800 . ?
C43 HD 0.9800 . ?
C52 H1 0.9800 . ?
C52 HE 0.9800 . ?
C52 HF 0.9800 . ?
C8 H2 0.9500 . ?
C8 C7 1.319(3) . ?
C32 H3 0.9800 . ?
C32 HG 0.9800 . ?
C32 HH 0.9800 . ?
C29 H4 0.9900 . ?
C29 HI 0.9900 . ?
C29 C30 1.499(2) . ?
C41 H5 0.9800 . ?
C41 HJ 0.9800 . ?
C41 HK 0.9800 . ?
C7 H6 0.9500 . ?
C21 H7 0.9800 . ?
C21 HL 0.9800 . ?
C21 HM 0.9800 . ?
C30 H8 0.9800 . ?
C30 HN 0.9800 . ?
C30 HO 0.9800 . ?
C56 H9 0.9800 . ?
C56 HP 0.9800 . ?
C56 HQ 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
C39 O9 C40 117.72(9) . . ?
C25 O1 C29 117.39(10) . . ?
C47 O5 C51 118.08(9) . . ?
C36 O3 C42 115.42(9) . . ?
C50 O7 C53 118.33(9) . . ?
C17 O8 C20 118.54(9) . . ?
C14 O2 C18 118.06(10) . . ?
C28 O10 C31 117.61(9) . . ?
C39 C38 H00B 119.4 . . ?
C39 C38 C37 121.21(10) . . ?
C37 C38 H00B 119.4 . . ?
C49 C48 C47 117.69(10) . . ?
C49 C48 C55 120.75(10) . . ?
C47 C48 C55 121.55(10) . . ?
C26 C27 H00D 119.3 . . ?
C28 C27 H00D 119.3 . . ?
C28 C27 C26 121.45(10) . . ?
C16 C15 C22 119.42(11) . . ?
C14 C15 C16 118.85(10) . . ?
C14 C15 C22 121.69(11) . . ?
O9 C39 C38 123.50(10) . . ?
O9 C39 C34 115.88(9) . . ?
C38 C39 C34 120.62(10) . . ?
C27 C26 C33 119.86(10) . . ?
C27 C26 C25 118.76(10) . . ?
C25 C26 C33 121.37(10) . . ?
C15 C16 H00H 119.4 . . ?
C17 C16 C15 121.21(11) . . ?
C17 C16 H00H 119.4 . . ?
C38 C37 C44 120.76(10) . . ?
C36 C37 C38 118.14(10) . . ?
C36 C37 C44 121.10(10) . . ?
O7 C50 C49 123.81(10) . . ?
O7 C50 C45 115.72(10) . . ?
C49 C50 C45 120.47(10) . . ?
C34 C35 H00K 119.3 . . ?
C34 C35 C36 121.48(10) . . ?
C36 C35 H00K 119.3 . . ?
C48 C49 H00L 119.3 . . ?
C50 C49 C48 121.43(11) . . ?
C50 C49 H00L 119.3 . . ?
C26 C33 H00A 109.4 . . ?
C26 C33 H00C 109.4 . . ?
C26 C33 C34 111.36(9) . . ?
H00A C33 H00C 108.0 . . ?
C34 C33 H00A 109.4 . . ?
C34 C33 H00C 109.4 . . ?
C24 C23 C22 120.38(10) . . ?
C24 C23 C28 118.47(10) . . ?
C28 C23 C22 121.02(11) . . ?
C39 C34 C33 121.37(10) . . ?
C35 C34 C39 118.00(10) . . ?
C35 C34 C33 120.62(10) . . ?
C1 C2 C11 116.92(10) . . ?
C3 C2 C11 123.70(11) . . ?
C3 C2 C1 119.29(10) . . ?
C23 C24 H00Q 119.3 . . ?
C23 C24 C25 121.48(11) . . ?
C25 C24 H00Q 119.3 . . ?
O3 C36 C37 117.47(10) . . ?
O3 C36 C35 121.98(10) . . ?
C37 C36 C35 120.54(10) . . ?
C50 C45 C44 120.71(10) . . ?
C46 C45 C50 118.26(10) . . ?
C46 C45 C44 121.02(10) . . ?
C15 C22 H00E 109.7 . . ?
C15 C22 H00F 109.7 . . ?
C23 C22 C15 109.86(9) . . ?
C23 C22 H00E 109.7 . . ?
C23 C22 H00F 109.7 . . ?
H00E C22 H00F 108.2 . . ?
C17 C12 C11 120.41(10) . . ?
C13 C12 C17 119.02(10) . . ?
C13 C12 C11 120.56(10) . . ?
O1 C25 C26 116.54(10) . . ?
O1 C25 C24 123.67(10) . . ?
C26 C25 C24 119.79(11) . . ?
C45 C46 H00W 119.3 . . ?
C45 C46 C47 121.40(11) . . ?
C47 C46 H00W 119.3 . . ?
O8 C17 C16 124.84(11) . . ?
O8 C17 C12 115.38(10) . . ?
C16 C17 C12 119.77(11) . . ?
C2 C11 C12 113.52(9) . . ?
C2 C11 H00G 108.9 . . ?
C2 C11 H00I 108.9 . . ?
C12 C11 H00G 108.9 . . ?
C12 C11 H00I 108.9 . . ?
H00G C11 H00I 107.7 . . ?
C12 C13 H00Z 119.3 . . ?
C12 C13 C14 121.42(11) . . ?
C14 C13 H00Z 119.3 . . ?
O5 C47 C48 116.73(10) . . ?
O5 C47 C46 122.57(10) . . ?
C46 C47 C48 120.68(10) . . ?
C37 C44 H01A 109.1 . . ?
C37 C44 H01B 109.1 . . ?
C45 C44 C37 112.65(9) . . ?
C45 C44 H01A 109.1 . . ?
C45 C44 H01B 109.1 . . ?
H01A C44 H01B 107.8 . . ?
C48 C55 H01C 108.2 . . ?
C48 C55 H01D 108.2 . . ?
C48 C55 C5 116.52(9) . . ?
H01C C55 H01D 107.3 . . ?
C5 C55 H01C 108.2 . . ?
C5 C55 H01D 108.2 . . ?
O2 C14 C15 117.08(10) . . ?
O2 C14 C13 123.20(11) . . ?
C13 C14 C15 119.70(11) . . ?
C1 C10 H014 107.5 . . ?
C1 C10 C5 110.23(9) . . ?
C1 C10 C9 111.40(10) . . ?
C5 C10 H014 107.5 . . ?
C9 C10 H014 107.5 . . ?
C9 C10 C5 112.33(10) . . ?
O10 C28 C27 123.43(10) . . ?
O10 C28 C23 116.56(10) . . ?
C27 C28 C23 120.02(11) . . ?
O7 C53 H01E 110.4 . . ?
O7 C53 H01F 110.4 . . ?
O7 C53 C54 106.80(10) . . ?
H01E C53 H01F 108.6 . . ?
C54 C53 H01E 110.4 . . ?
C54 C53 H01F 110.4 . . ?
O3 C42 H01G 110.1 . . ?
O3 C42 H01H 110.1 . . ?
O3 C42 C43 108.04(11) . . ?
H01G C42 H01H 108.4 . . ?
C43 C42 H01G 110.1 . . ?
C43 C42 H01H 110.1 . . ?
O4 C1 C2 120.45(11) . . ?
O4 C1 C10 122.50(11) . . ?
C2 C1 C10 117.03(10) . . ?
O10 C31 H01I 110.3 . . ?
O10 C31 H01J 110.3 . . ?
O10 C31 C32 107.07(11) . . ?
H01I C31 H01J 108.6 . . ?
C32 C31 H01I 110.3 . . ?
C32 C31 H01J 110.3 . . ?
C55 C5 C6 107.95(9) . . ?
C10 C5 C55 112.54(9) . . ?
C10 C5 C6 108.22(10) . . ?
C4 C5 C55 111.07(10) . . ?
C4 C5 C10 110.69(9) . . ?
C4 C5 C6 106.08(10) . . ?
C2 C3 H01K 118.2 . . ?
C2 C3 C4 123.61(11) . . ?
C4 C3 H01K 118.2 . . ?
O6 C4 C5 122.11(11) . . ?
O6 C4 C3 119.58(11) . . ?
C3 C4 C5 118.06(10) . . ?
O9 C40 H01L 110.2 . . ?
O9 C40 H01M 110.2 . . ?
O9 C40 C41 107.47(10) . . ?
H01L C40 H01M 108.5 . . ?
C41 C40 H01L 110.2 . . ?
C41 C40 H01M 110.2 . . ?
C10 C9 H01N 109.2 . . ?
C10 C9 H01O 109.2 . . ?
H01N C9 H01O 107.9 . . ?
C8 C9 C10 112.18(12) . . ?
C8 C9 H01N 109.2 . . ?
C8 C9 H01O 109.2 . . ?
O8 C20 H01P 110.5 . . ?
O8 C20 H01Q 110.5 . . ?
O8 C20 C21 106.35(11) . . ?
H01P C20 H01Q 108.7 . . ?
C21 C20 H01P 110.5 . . ?
C21 C20 H01Q 110.5 . . ?
O5 C51 H01R 110.4 . . ?
O5 C51 H01S 110.4 . . ?
O5 C51 C52 106.78(11) . . ?
H01R C51 H01S 108.6 . . ?
C52 C51 H01R 110.4 . . ?
C52 C51 H01S 110.4 . . ?
C53 C54 H01T 109.5 . . ?
C53 C54 H01U 109.5 . . ?
C53 C54 H01V 109.5 . . ?
H01T C54 H01U 109.5 . . ?
H01T C54 H01V 109.5 . . ?
H01U C54 H01V 109.5 . . ?
O2 C18 H01W 109.0 . . ?
O2 C18 H01X 109.0 . . ?
O2 C18 C19 113.14(11) . . ?
H01W C18 H01X 107.8 . . ?
C19 C18 H01W 109.0 . . ?
C19 C18 H01X 109.0 . . ?
N1 C57 C56 178.99(18) . . ?
C5 C6 H01Y 109.2 . . ?
C5 C6 H 109.2 . . ?
H01Y C6 H 107.9 . . ?
C7 C6 C5 112.20(12) . . ?
C7 C6 H01Y 109.2 . . ?
C7 C6 H 109.2 . . ?
C18 C19 H01Z 109.5 . . ?
C18 C19 HA 109.5 . . ?
C18 C19 HB 109.5 . . ?
H01Z C19 HA 109.5 . . ?
H01Z C19 HB 109.5 . . ?
HA C19 HB 109.5 . . ?
C42 C43 H01 109.5 . . ?
C42 C43 HC 109.5 . . ?
C42 C43 HD 109.5 . . ?
H01 C43 HC 109.5 . . ?
H01 C43 HD 109.5 . . ?
HC C43 HD 109.5 . . ?
C51 C52 H1 109.5 . . ?
C51 C52 HE 109.5 . . ?
C51 C52 HF 109.5 . . ?
H1 C52 HE 109.5 . . ?
H1 C52 HF 109.5 . . ?
HE C52 HF 109.5 . . ?
C9 C8 H2 118.3 . . ?
C7 C8 C9 123.50(13) . . ?
C7 C8 H2 118.3 . . ?
C31 C32 H3 109.5 . . ?
C31 C32 HG 109.5 . . ?
C31 C32 HH 109.5 . . ?
H3 C32 HG 109.5 . . ?
H3 C32 HH 109.5 . . ?
HG C32 HH 109.5 . . ?
O1 C29 H4 109.9 . . ?
O1 C29 HI 109.9 . . ?
O1 C29 C30 108.94(12) . . ?
H4 C29 HI 108.3 . . ?
C30 C29 H4 109.9 . . ?
C30 C29 HI 109.9 . . ?
C40 C41 H5 109.5 . . ?
C40 C41 HJ 109.5 . . ?
C40 C41 HK 109.5 . . ?
H5 C41 HJ 109.5 . . ?
H5 C41 HK 109.5 . . ?
HJ C41 HK 109.5 . . ?
C6 C7 H6 117.9 . . ?
C8 C7 C6 124.28(13) . . ?
C8 C7 H6 117.9 . . ?
C20 C21 H7 109.5 . . ?
C20 C21 HL 109.5 . . ?
C20 C21 HM 109.5 . . ?
H7 C21 HL 109.5 . . ?
H7 C21 HM 109.5 . . ?
HL C21 HM 109.5 . . ?
C29 C30 H8 109.5 . . ?
C29 C30 HN 109.5 . . ?
C29 C30 HO 109.5 . . ?
H8 C30 HN 109.5 . . ?
H8 C30 HO 109.5 . . ?
HN C30 HO 109.5 . . ?
C57 C56 H9 109.5 . . ?
C57 C56 HP 109.5 . . ?
C57 C56 HQ 109.5 . . ?
H9 C56 HP 109.5 . . ?
H9 C56 HQ 109.5 . . ?
HP C56 HQ 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
O9 C39 C34 C35 178.03(9) . . . . ?
O9 C39 C34 C33 -2.85(14) . . . . ?
O7 C50 C49 C48 179.39(10) . . . . ?
O7 C50 C45 C46 178.46(10) . . . . ?
O7 C50 C45 C44 -2.06(15) . . . . ?
C38 C39 C34 C35 -1.00(15) . . . . ?
C38 C39 C34 C33 178.12(10) . . . . ?
C38 C37 C36 O3 -179.48(10) . . . . ?
C38 C37 C36 C35 -0.76(16) . . . . ?
C38 C37 C44 C45 101.42(12) . . . . ?
C48 C55 C5 C10 48.16(14) . . . . ?
C48 C55 C5 C4 -76.58(13) . . . . ?
C48 C55 C5 C6 167.51(11) . . . . ?
C27 C26 C33 C34 83.46(12) . . . . ?
C27 C26 C25 O1 178.06(9) . . . . ?
C27 C26 C25 C24 -1.63(16) . . . . ?
C15 C16 C17 O8 178.76(10) . . . . ?
C15 C16 C17 C12 -1.72(16) . . . . ?
C39 O9 C40 C41 171.25(11) . . . . ?
C39 C38 C37 C36 -0.17(16) . . . . ?
C39 C38 C37 C44 179.36(10) . . . . ?
C26 C27 C28 O10 179.89(10) . . . . ?
C26 C27 C28 C23 0.00(16) . . . . ?
C26 C33 C34 C39 -84.77(12) . . . . ?
C26 C33 C34 C35 94.32(12) . . . . ?
C16 C15 C22 C23 78.37(13) . . . . ?
C16 C15 C14 O2 178.87(10) . . . . ?
C16 C15 C14 C13 0.06(16) . . . . ?
C37 C38 C39 O9 -177.88(10) . . . . ?
C37 C38 C39 C34 1.07(16) . . . . ?
C50 O7 C53 C54 -176.25(10) . . . . ?
C50 C45 C46 C47 1.47(16) . . . . ?
C50 C45 C44 C37 -79.71(13) . . . . ?
C49 C48 C47 O5 176.00(10) . . . . ?
C49 C48 C47 C46 -2.66(16) . . . . ?
C49 C48 C55 C5 65.95(14) . . . . ?
C49 C50 C45 C46 -1.31(16) . . . . ?
C49 C50 C45 C44 178.18(10) . . . . ?
C33 C26 C25 O1 -2.97(15) . . . . ?
C33 C26 C25 C24 177.34(10) . . . . ?
C23 C24 C25 O1 -179.42(10) . . . . ?
C23 C24 C25 C26 0.25(17) . . . . ?
C34 C35 C36 O3 179.48(10) . . . . ?
C34 C35 C36 C37 0.82(17) . . . . ?
C2 C3 C4 O6 -177.26(12) . . . . ?
C2 C3 C4 C5 -2.83(17) . . . . ?
C24 C23 C22 C15 86.97(13) . . . . ?
C24 C23 C28 O10 178.72(9) . . . . ?
C24 C23 C28 C27 -1.38(16) . . . . ?
C36 O3 C42 C43 167.81(11) . . . . ?
C36 C37 C44 C45 -79.06(13) . . . . ?
C36 C35 C34 C39 0.07(16) . . . . ?
C36 C35 C34 C33 -179.06(10) . . . . ?
C45 C50 C49 C48 -0.87(17) . . . . ?
C45 C46 C47 O5 -178.04(10) . . . . ?
C45 C46 C47 C48 0.55(17) . . . . ?
C22 C15 C16 C17 -176.12(10) . . . . ?
C22 C15 C14 O2 -3.57(16) . . . . ?
C22 C15 C14 C13 177.62(10) . . . . ?
C22 C23 C24 C25 -174.58(10) . . . . ?
C22 C23 C28 O10 -5.46(15) . . . . ?
C22 C23 C28 C27 174.43(10) . . . . ?
C12 C13 C14 O2 179.86(10) . . . . ?
C12 C13 C14 C15 -1.41(17) . . . . ?
C25 O1 C29 C30 165.70(13) . . . . ?
C25 C26 C33 C34 -95.49(12) . . . . ?
C46 C45 C44 C37 99.76(12) . . . . ?
C17 O8 C20 C21 -174.78(11) . . . . ?
C17 C12 C11 C2 -84.31(13) . . . . ?
C17 C12 C13 C14 1.19(16) . . . . ?
C11 C2 C1 O4 -12.55(16) . . . . ?
C11 C2 C1 C10 165.92(10) . . . . ?
C11 C2 C3 C4 171.01(11) . . . . ?
C11 C12 C17 O8 1.18(15) . . . . ?
C11 C12 C17 C16 -178.38(10) . . . . ?
C11 C12 C13 C14 179.94(10) . . . . ?
C13 C12 C17 O8 179.92(10) . . . . ?
C13 C12 C17 C16 0.37(16) . . . . ?
C13 C12 C11 C2 96.96(13) . . . . ?
C47 O5 C51 C52 -170.61(10) . . . . ?
C47 C48 C49 C50 2.83(16) . . . . ?
C47 C48 C55 C5 -114.89(12) . . . . ?
C44 C37 C36 O3 0.99(15) . . . . ?
C44 C37 C36 C35 179.71(10) . . . . ?
C44 C45 C46 C47 -178.02(10) . . . . ?
C55 C48 C49 C50 -177.98(10) . . . . ?
C55 C48 C47 O5 -3.18(15) . . . . ?
C55 C48 C47 C46 178.15(10) . . . . ?
C55 C5 C4 O6 -28.21(15) . . . . ?
C55 C5 C4 C3 157.51(10) . . . . ?
C55 C5 C6 C7 -77.07(13) . . . . ?
C14 O2 C18 C19 -73.03(14) . . . . ?
C14 C15 C16 C17 1.50(16) . . . . ?
C14 C15 C22 C23 -99.19(12) . . . . ?
C10 C5 C4 O6 -153.99(11) . . . . ?
C10 C5 C4 C3 31.74(14) . . . . ?
C10 C5 C6 C7 44.99(13) . . . . ?
C10 C9 C8 C7 -13.64(19) . . . . ?
C28 O10 C31 C32 -175.88(10) . . . . ?
C28 C27 C26 C33 -177.47(10) . . . . ?
C28 C27 C26 C25 1.51(16) . . . . ?
C28 C23 C24 C25 1.26(17) . . . . ?
C28 C23 C22 C15 -88.77(13) . . . . ?
C53 O7 C50 C49 0.45(16) . . . . ?
C53 O7 C50 C45 -179.30(10) . . . . ?
C42 O3 C36 C37 -133.24(11) . . . . ?
C42 O3 C36 C35 48.06(15) . . . . ?
C1 C2 C11 C12 -74.99(13) . . . . ?
C1 C2 C3 C4 -5.39(17) . . . . ?
C1 C10 C5 C55 -176.09(9) . . . . ?
C1 C10 C5 C4 -51.14(12) . . . . ?
C1 C10 C5 C6 64.71(12) . . . . ?
C1 C10 C9 C8 -80.09(13) . . . . ?
C31 O10 C28 C27 -7.65(16) . . . . ?
C31 O10 C28 C23 172.24(10) . . . . ?
C5 C10 C1 O4 -135.74(12) . . . . ?
C5 C10 C1 C2 45.83(13) . . . . ?
C5 C10 C9 C8 44.14(14) . . . . ?
C5 C6 C7 C8 -16.96(19) . . . . ?
C3 C2 C11 C12 108.53(13) . . . . ?
C3 C2 C1 O4 164.10(12) . . . . ?
C3 C2 C1 C10 -17.44(15) . . . . ?
C4 C5 C6 C7 163.81(10) . . . . ?
C40 O9 C39 C38 10.17(15) . . . . ?
C40 O9 C39 C34 -168.83(10) . . . . ?
C9 C10 C1 O4 -10.34(16) . . . . ?
C9 C10 C1 C2 171.23(10) . . . . ?
C9 C10 C5 C55 59.04(13) . . . . ?
C9 C10 C5 C4 -176.01(10) . . . . ?
C9 C10 C5 C6 -60.16(13) . . . . ?
C9 C8 C7 C6 0.1(2) . . . . ?
C20 O8 C17 C16 2.53(16) . . . . ?
C20 O8 C17 C12 -177.00(10) . . . . ?
C51 O5 C47 C48 158.96(10) . . . . ?
C51 O5 C47 C46 -22.40(16) . . . . ?
C18 O2 C14 C15 172.16(10) . . . . ?
C18 O2 C14 C13 -9.07(17) . . . . ?
C6 C5 C4 O6 88.85(14) . . . . ?
C6 C5 C4 C3 -85.43(12) . . . . ?
C29 O1 C25 C26 -160.15(12) . . . . ?
C29 O1 C25 C24 19.53(17) . . . . ?

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_why-mep5da-2-chcl3-etoh_auto
_database_code_depnum_ccdc_archive 'CCDC 2223647'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H54 O10, C H Cl3'
_chemical_formula_sum            'C50 H54 Cl3 O10'
_chemical_formula_weight         921.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1056(2)
_cell_length_b                   23.9033(6)
_cell_length_c                   21.7204(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.438(2)
_cell_angle_gamma                90
_cell_volume                     4719.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8120
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36780
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -32.00   0.50    0.74    -- -100.00  61.00  90.00   80
  2  ω    -54.00 -29.00   0.50    0.74    -- -100.00  45.00  90.00   50
  3  ω    -54.00 -28.00   0.50    0.74    -- -100.00  45.00 -30.00   52
  4  ω    -54.00 -27.00   0.50    0.74    -- -100.00  45.00 -90.00   54
  5  ω    -54.00 -28.00   0.50    0.74    -- -100.00  45.00-120.00   52
  6  ω    -69.00 -44.00   0.50    0.74    -- -100.00  61.00-180.00   50
  7  ω    -54.00 -29.00   0.50    0.74    -- -100.00  45.00 -60.00   50
  8  ω    -54.00 -27.00   0.50    0.74    -- -100.00  45.00  30.00   54
  9  ω    -53.00 -28.00   0.50    0.74    -- -100.00  45.00 150.00   50
 10  ω   -109.00 -31.00   0.50    0.74    -- -100.00 116.00  93.00  156
 11  ω   -120.00 -40.00   0.50    0.18    --  -46.03 163.00-117.00  160
 12  ω    -88.00 -18.00   0.50    0.18    --  -46.03 116.00  93.00  140
 13  ω   -123.00 -83.00   0.50    0.74    -- -100.00 -45.00-150.00   80
 14  ω   -171.00-129.00   0.50    0.74    -- -100.00 -45.00-150.00   84
 15  ω   -175.00 -91.00   0.50    0.74    -- -100.00 -30.00-180.00  168
 16  ω   -150.00-105.00   0.50    0.74    -- -100.00-163.00-143.00   90
 17  ω   -119.00 -56.00   0.50    0.18    --  -46.03-163.00-143.00  126
 18  ω    -29.00  24.00   0.50    0.18    --   46.03 -19.00-180.00  106
 19  ω    -27.00  39.00   0.50    0.18    --   46.03 -37.00-120.00  132
 20  ω    -23.00  23.00   0.50    0.18    --   46.03 -19.00-150.00   92
 21  ω     50.00 119.00   0.50    0.18    --   46.03 163.00-117.00  138
 22  ω     86.00 127.00   0.50    0.74    --  105.53 116.00  93.00   82
 23  ω    -28.00  24.00   0.50    0.18    --   46.03 -19.00  90.00  104
 24  ω     36.00  62.00   0.50    0.74    --  105.53 -61.00   0.00   52
 25  ω     36.00  62.00   0.50    0.74    --  105.53 -77.00-120.00   52
 26  ω     77.00 102.00   0.50    0.74    --  105.53 -77.00-120.00   50
 27  ω     36.00  66.00   0.50    0.74    --  105.53 -61.00  60.00   60
 28  ω     37.00  63.00   0.50    0.74    --  105.53 -61.00 150.00   52
 29  ω     47.00  99.00   0.50    0.74    --  105.53 -94.00  30.00  104
 30  ω     41.00 107.00   0.50    0.74    --  105.53-116.00   5.00  132
 31  ω     52.00 111.00   0.50    0.74    --  105.53-125.00 120.00  118
 32  ω     12.00  88.00   0.50    0.18    --   46.03-116.00   5.00  152
 33  ω     35.00 116.00   0.50    0.74    --  105.53-163.00-143.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461563000
_diffrn_orient_matrix_UB_12      0.0415411000
_diffrn_orient_matrix_UB_13      -0.0494949000
_diffrn_orient_matrix_UB_21      -0.0082725000
_diffrn_orient_matrix_UB_22      0.0483416000
_diffrn_orient_matrix_UB_23      0.0465390000
_diffrn_orient_matrix_UB_31      0.1629661000
_diffrn_orient_matrix_UB_32      -0.0093337000
_diffrn_orient_matrix_UB_33      0.0208141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5331
_reflns_number_total             8172
_reflns_odcompleteness_completeness 98.14
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1145
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3189
_refine_ls_wR_factor_ref         0.3406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O9-C20 \\sim O9A-C30
 with sigma of 0.02
 O9-C48 \\sim O9A-C48A
 with sigma of 0.02
 O10A-C34 \\sim O10-C25
 with sigma of 0.02
 O10-C49 \\sim O10A-C49A
 with sigma of 0.02
 Cl51-C47 \\sim Cl2-C47
 with sigma of 0.02
 Cl52-C47 \\sim Cl-C47
 with sigma of 0.02
 Cl-C47 \\sim Cl52-C47
 with sigma of 0.02
 Cl53-C47 \\sim Cl1-C47
 with sigma of 0.02
 Cl2-C47 \\sim Cl51-C47
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(Cl) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 Cl, Cl1, Cl2, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl53, Cl51, C47, Cl52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H25)=Sof(O10A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(H34)=Sof(O10)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(H20)=Sof(O9A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(H30)=Sof(O9)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(H47A)=Sof(Cl)=Sof(Cl1)=Sof(Cl2)=1-FVAR(3)
 Sof(Cl51)=Sof(Cl52)=Sof(Cl53)=Sof(H47)=FVAR(3)
5.a Riding coordinates:
 C50(H50A,H50B,H50C)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C28(H28), C35(H35), C47(H47), C47(H47A)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C32(H32A,H32B), C33(H33A,H33B), C36(H36A,H36B), C43(H43A,H43B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C18(H18), C20(H20), C21(H21), C25(H25), C29(H29),
 C30(H30), C31(H31), C34(H34), C40(H40), C42(H42)
5.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5744(3) 0.77664(12) 0.44224(17) 0.0943(9) Uani 1 1 d . . . . .
O2 O 0.6389(3) 0.89528(13) 0.46907(15) 0.0914(9) Uani 1 1 d . . . . .
O3 O 0.2323(3) 0.90931(14) 0.29622(15) 0.0947(9) Uani 1 1 d . . . . .
O4 O 0.1287(4) 0.66377(14) 0.54896(16) 0.1013(10) Uani 1 1 d . . . . .
O5 O 0.4322(3) 0.77575(15) 0.26732(17) 0.1059(10) Uani 1 1 d . . . . .
O6 O 0.9832(4) 0.80492(18) 0.1781(2) 0.1162(12) Uani 1 1 d . . . . .
C1 C 0.3612(4) 0.77981(15) 0.49725(17) 0.0688(8) Uani 1 1 d . . . . .
O7 O 0.9955(5) 0.69015(17) 0.32052(18) 0.1182(12) Uani 1 1 d . . . . .
C2 C 0.2852(3) 0.85607(14) 0.38944(16) 0.0640(8) Uani 1 1 d . . . . .
H2 H 0.316174 0.817151 0.384504 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4640(4) 0.74723(16) 0.46828(18) 0.0720(9) Uani 1 1 d . . . . .
C4 C 0.5440(4) 0.88557(14) 0.42912(18) 0.0681(9) Uani 1 1 d . . . . .
C5 C 0.2484(4) 0.75142(17) 0.52415(17) 0.0721(9) Uani 1 1 d . . . . .
H5 H 0.177887 0.771818 0.543811 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5786(4) 0.88354(16) 0.3651(2) 0.0766(10) Uani 1 1 d . . . . .
H6 H 0.677477 0.882133 0.356667 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6174(4) 0.83563(18) 0.23698(18) 0.0783(10) Uani 1 1 d . . . . .
C8 C 0.4528(5) 0.68987(16) 0.4659(2) 0.0806(10) Uani 1 1 d . . . . .
H8 H 0.522600 0.669207 0.446190 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3714(4) 0.84286(16) 0.50354(18) 0.0733(9) Uani 1 1 d . . . . .
H9A H 0.456955 0.851042 0.530848 0.088 Uiso 1 1 calc R U . . .
H9B H 0.285903 0.855215 0.524376 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3205(4) 0.88563(15) 0.33131(19) 0.0735(9) Uani 1 1 d . . . . .
C11 C 0.4802(4) 0.88352(14) 0.31735(18) 0.0700(9) Uani 1 1 d . . . . .
C12 C 0.3819(3) 0.87986(14) 0.44508(17) 0.0664(8) Uani 1 1 d . . . . .
C13 C 0.6609(5) 0.52285(16) 0.3881(2) 0.0847(11) Uani 1 1 d . . . . .
C14 C 0.8003(4) 0.74493(19) 0.21139(18) 0.0816(10) Uani 1 1 d . . . . .
C15 C 0.2377(4) 0.69351(17) 0.52255(18) 0.0755(9) Uani 1 1 d . . . . .
C16 C 0.7791(5) 0.5512(2) 0.2445(3) 0.0943(13) Uani 1 1 d . . . . .
C17 C 0.4375(5) 0.57022(17) 0.4550(2) 0.0850(11) Uani 1 1 d . . . . .
C18 C 0.7546(4) 0.84366(18) 0.2144(2) 0.0817(10) Uani 1 1 d . . . . .
H18 H 0.787726 0.879860 0.207906 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5724(4) 0.7809(2) 0.24604(18) 0.0818(11) Uani 1 1 d . . . . .
C20 C 0.6890(5) 0.53902(16) 0.4479(2) 0.0882(12) Uani 1 1 d D . . . .
H20 H 0.783030 0.534583 0.466457 0.106 Uiso 0.298(11) 1 calc R U P A 2
C21 C 0.6614(5) 0.73598(19) 0.23424(19) 0.0826(11) Uani 1 1 d . . . . .
H21 H 0.629345 0.699750 0.241423 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9248(5) 0.6428(2) 0.2959(2) 0.0856(11) Uani 1 1 d . . . . .
C23 C 0.8240(5) 0.55027(18) 0.3066(2) 0.0884(12) Uani 1 1 d . . . . .
C24 C 0.8432(4) 0.7989(2) 0.20141(19) 0.0842(11) Uani 1 1 d . . . . .
C25 C 0.4088(5) 0.55294(18) 0.3947(2) 0.0879(11) Uani 1 1 d D . . . .
H25 H 0.315445 0.557580 0.375575 0.105 Uiso 0.329(12) 1 calc R U P B 2
C26 C 0.8769(5) 0.6451(2) 0.2334(2) 0.0897(12) Uani 1 1 d . . . . .
C27 C 0.3377(5) 0.66238(16) 0.49293(19) 0.0779(10) Uani 1 1 d . . . . .
C28 C 0.1209(4) 0.8538(2) 0.4050(2) 0.0840(11) Uani 1 1 d . . . . .
H28 H 0.112572 0.823758 0.435300 0.101 Uiso 1 1 calc R U . . .
C29 C 0.8973(5) 0.5961(2) 0.3305(2) 0.0918(12) Uani 1 1 d . . . . .
H29 H 0.929973 0.595719 0.371922 0.110 Uiso 1 1 calc R U . . .
C30 C 0.5775(6) 0.56226(17) 0.4816(2) 0.0890(12) Uani 1 1 d D . . . .
H30 H 0.598087 0.572480 0.522491 0.107 Uiso 0.702(11) 1 calc R U P A 1
C31 C 0.8048(5) 0.5973(2) 0.2095(2) 0.0970(13) Uani 1 1 d . . . . .
H31 H 0.773119 0.596986 0.168036 0.116 Uiso 1 1 calc R U . . .
O8 O 0.7079(6) 0.50436(19) 0.2223(3) 0.159(2) Uani 1 1 d . . . . .
C32 C 0.5180(5) 0.8835(2) 0.2512(2) 0.0911(12) Uani 1 1 d . . . . .
H32A H 0.566059 0.918499 0.242024 0.109 Uiso 1 1 calc R U . . .
H32B H 0.428179 0.881012 0.224953 0.109 Uiso 1 1 calc R U . . .
O9 O 0.8274(5) 0.5327(2) 0.4766(3) 0.113(2) Uani 0.702(11) 1 d D . P A 1
C33 C 0.3223(6) 0.59870(19) 0.4917(3) 0.1013(14) Uani 1 1 d . . . . .
H33A H 0.330104 0.584699 0.533682 0.122 Uiso 1 1 calc R U . . .
H33B H 0.225323 0.589004 0.473935 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5198(5) 0.52869(18) 0.3630(2) 0.0882(11) Uani 1 1 d D . . . .
H34 H 0.497851 0.515834 0.323083 0.106 Uiso 0.671(12) 1 calc R U P B 1
C35 C 0.3290(5) 0.93988(17) 0.4612(2) 0.0887(12) Uani 1 1 d . . . . .
H35 H 0.365344 0.946910 0.503856 0.106 Uiso 1 1 calc R U . . .
C36 C 0.9007(6) 0.6968(2) 0.1970(2) 0.0992(13) Uani 1 1 d . . . . .
H36A H 0.886543 0.687892 0.153522 0.119 Uiso 1 1 calc R U . . .
H36B H 1.001974 0.708735 0.204755 0.119 Uiso 1 1 calc R U . . .
O10 O 0.2689(5) 0.5573(3) 0.3657(2) 0.104(2) Uani 0.671(12) 1 d D . P B 1
C37 C 0.0191(5) 0.6949(2) 0.5782(2) 0.1017(14) Uani 1 1 d . . . . .
H37A H -0.037791 0.716183 0.547862 0.153 Uiso 1 1 calc R U . . .
H37B H 0.065578 0.719833 0.608098 0.153 Uiso 1 1 calc R U . . .
H37C H -0.044331 0.669672 0.598510 0.153 Uiso 1 1 calc R U . . .
C38 C 0.3850(7) 0.98742(19) 0.4235(3) 0.1124(16) Uani 1 1 d . . . . .
H38A H 0.489089 0.983378 0.420127 0.169 Uiso 1 1 calc R U . . .
H38B H 0.365308 1.022296 0.443319 0.169 Uiso 1 1 calc R U . . .
H38C H 0.336219 0.986867 0.383083 0.169 Uiso 1 1 calc R U . . .
C39 C 0.0181(4) 0.8377(3) 0.3483(3) 0.1073(17) Uani 1 1 d . . . . .
H39A H 0.023085 0.866044 0.317180 0.161 Uiso 1 1 calc R U . . .
H39B H -0.081145 0.834649 0.360530 0.161 Uiso 1 1 calc R U . . .
H39C H 0.048760 0.802506 0.332127 0.161 Uiso 1 1 calc R U . . .
C40 C 0.1615(6) 0.9417(2) 0.4610(3) 0.1070(15) Uani 1 1 d . . . . .
H40 H 0.119226 0.971320 0.481358 0.128 Uiso 1 1 calc R U . . .
C41 C 0.6937(5) 0.7466(2) 0.4200(3) 0.1171(19) Uani 1 1 d . . . . .
H41A H 0.664081 0.729766 0.381118 0.176 Uiso 1 1 calc R U . . .
H41B H 0.723666 0.717926 0.449082 0.176 Uiso 1 1 calc R U . . .
H41C H 0.774358 0.771646 0.414801 0.176 Uiso 1 1 calc R U . . .
C42 C 0.0753(5) 0.9058(3) 0.4349(3) 0.1019(14) Uani 1 1 d . . . . .
H42 H -0.025129 0.912956 0.434729 0.122 Uiso 1 1 calc R U . . .
C43 C 0.7827(6) 0.5030(2) 0.3481(3) 0.1108(16) Uani 1 1 d . . . . .
H43A H 0.867759 0.491507 0.374006 0.133 Uiso 1 1 calc R U . . .
H43B H 0.748802 0.471184 0.323436 0.133 Uiso 1 1 calc R U . . .
C44 C 1.0302(6) 0.8585(3) 0.1634(3) 0.126(2) Uani 1 1 d . . . . .
H44A H 0.958873 0.875613 0.134931 0.189 Uiso 1 1 calc R U . . .
H44B H 1.123052 0.856201 0.144781 0.189 Uiso 1 1 calc R U . . .
H44C H 1.041041 0.880693 0.200209 0.189 Uiso 1 1 calc R U . . .
C45 C 1.0610(6) 0.6863(2) 0.3809(3) 0.1094(15) Uani 1 1 d . . . . .
H45A H 1.146302 0.662740 0.380777 0.164 Uiso 1 1 calc R U . . .
H45B H 0.991726 0.670653 0.407702 0.164 Uiso 1 1 calc R U . . .
H45C H 1.089454 0.722958 0.395212 0.164 Uiso 1 1 calc R U . . .
C46 C 0.3751(8) 0.7228(3) 0.2777(3) 0.141(2) Uani 1 1 d . . . . .
H46A H 0.374222 0.701295 0.240318 0.211 Uiso 1 1 calc R U . . .
H46B H 0.276548 0.726220 0.290647 0.211 Uiso 1 1 calc R U . . .
H46C H 0.435209 0.704215 0.309287 0.211 Uiso 1 1 calc R U . . .
C48 C 0.8587(12) 0.5554(5) 0.5352(6) 0.132(4) Uani 0.702(11) 1 d D . P A 1
H48A H 0.841525 0.595021 0.533898 0.198 Uiso 0.702(11) 1 calc R U P A 1
H48B H 0.959863 0.548368 0.547873 0.198 Uiso 0.702(11) 1 calc R U P A 1
H48C H 0.796379 0.538449 0.564009 0.198 Uiso 0.702(11) 1 calc R U P A 1
C49 C 0.2436(13) 0.5409(9) 0.3037(6) 0.157(6) Uani 0.671(12) 1 d D . P B 1
H49A H 0.144252 0.549893 0.289951 0.236 Uiso 0.671(12) 1 calc R U P B 1
H49B H 0.258770 0.501318 0.300252 0.236 Uiso 0.671(12) 1 calc R U P B 1
H49C H 0.310500 0.560347 0.278734 0.236 Uiso 0.671(12) 1 calc R U P B 1
C50 C 0.6405(14) 0.5080(5) 0.1602(7) 0.249(8) Uani 1 1 d . . . . .
H50A H 0.597122 0.472671 0.148631 0.374 Uiso 1 1 d R U . . .
H50B H 0.714462 0.517401 0.132241 0.374 Uiso 1 1 d R U . . .
H50C H 0.565872 0.536421 0.158581 0.374 Uiso 1 1 d R U . . .
O10A O 0.4617(18) 0.5168(7) 0.3036(6) 0.148(7) Uani 0.329(12) 1 d D . P B 2
C49A C 0.313(3) 0.5310(17) 0.2840(16) 0.174(14) Uani 0.329(12) 1 d D . P B 2
H49D H 0.296486 0.522932 0.240805 0.261 Uiso 0.329(12) 1 calc R U P B 2
H49E H 0.296941 0.570116 0.290945 0.261 Uiso 0.329(12) 1 calc R U P B 2
H49F H 0.246302 0.509427 0.306977 0.261 Uiso 0.329(12) 1 calc R U P B 2
O9A O 0.6479(17) 0.5760(5) 0.5432(5) 0.118(5) Uani 0.298(11) 1 d D . P A 2
C48A C 0.786(2) 0.5653(13) 0.5691(11) 0.134(9) Uani 0.298(11) 1 d D . P A 2
H48D H 0.790102 0.574647 0.612120 0.201 Uiso 0.298(11) 1 calc R U P A 2
H48E H 0.857013 0.587421 0.548781 0.201 Uiso 0.298(11) 1 calc R U P A 2
H48F H 0.808714 0.526345 0.564391 0.201 Uiso 0.298(11) 1 calc R U P A 2
Cl51 Cl 0.2178(4) 0.72420(18) 0.1029(2) 0.1245(18) Uani 0.402(7) 1 d D . P C 1
Cl52 Cl 0.1999(5) 0.61606(16) 0.15126(19) 0.1305(19) Uani 0.402(7) 1 d D . P C
1
Cl53 Cl 0.4609(4) 0.6495(2) 0.0965(4) 0.159(2) Uani 0.402(7) 1 d D . P C 1
C47 C 0.2733(9) 0.6576(5) 0.0976(5) 0.182(4) Uani 1 1 d D . . . .
H47 H 0.232488 0.644165 0.057559 0.218 Uiso 0.402(7) 1 calc R U P C 1
H47A H 0.191035 0.647343 0.068670 0.218 Uiso 0.598(7) 1 calc R U P C 2
Cl Cl 0.264(4) 0.6056(16) 0.1510(18) 0.76(2) Uani 0.598(7) 1 d D U P C 2
Cl1 Cl 0.419(3) 0.6418(14) 0.0551(15) 0.622(17) Uani 0.598(7) 1 d D U P C 2
Cl2 Cl 0.223(4) 0.7222(10) 0.118(2) 0.78(2) Uani 0.598(7) 1 d D U P C 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 1.376(5) . ?
O1 C41 1.411(5) . ?
O2 C4 1.210(4) . ?
O3 C10 1.214(4) . ?
O4 C15 1.374(5) . ?
O4 C37 1.425(6) . ?
O5 C19 1.389(5) . ?
O5 C46 1.393(7) . ?
O6 C24 1.407(5) . ?
O6 C44 1.394(7) . ?
C1 C3 1.396(5) . ?
C1 C5 1.389(5) . ?
C1 C9 1.516(5) . ?
O7 C22 1.393(6) . ?
O7 C45 1.410(6) . ?
C2 H2 0.9800 . ?
C2 C10 1.499(6) . ?
C2 C12 1.560(5) . ?
C2 C28 1.554(5) . ?
C3 C8 1.375(5) . ?
C4 C6 1.444(6) . ?
C4 C12 1.542(5) . ?
C5 H5 0.9300 . ?
C5 C15 1.388(6) . ?
C6 H6 0.9300 . ?
C6 C11 1.330(5) . ?
C7 C18 1.382(6) . ?
C7 C19 1.388(6) . ?
C7 C32 1.503(7) . ?
C8 H8 0.9300 . ?
C8 C27 1.395(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C12 1.555(6) . ?
C10 C11 1.503(5) . ?
C11 C32 1.498(6) . ?
C12 C35 1.560(5) . ?
C13 C20 1.365(7) . ?
C13 C34 1.372(6) . ?
C13 C43 1.524(7) . ?
C14 C21 1.402(6) . ?
C14 C24 1.370(6) . ?
C14 C36 1.514(7) . ?
C15 C27 1.367(6) . ?
C16 C23 1.385(7) . ?
C16 C31 1.367(8) . ?
C16 O8 1.368(6) . ?
C17 C25 1.383(7) . ?
C17 C30 1.381(7) . ?
C17 C33 1.517(7) . ?
C18 H18 0.9300 . ?
C18 C24 1.378(7) . ?
C19 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C20 C30 1.402(7) . ?
C20 O9 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C26 1.401(7) . ?
C22 C29 1.377(7) . ?
C23 C29 1.370(6) . ?
C23 C43 1.506(7) . ?
C25 H25 0.9300 . ?
C25 C34 1.384(7) . ?
C25 O10 1.391(6) . ?
C26 C31 1.401(7) . ?
C26 C36 1.489(7) . ?
C27 C33 1.529(6) . ?
C28 H28 0.9800 . ?
C28 C39 1.548(6) . ?
C28 C42 1.474(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 O9A 1.486(12) . ?
C31 H31 0.9300 . ?
O8 C50 1.450(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O9 C48 1.397(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C34 O10A 1.393(12) . ?
C35 H35 0.9800 . ?
C35 C38 1.507(8) . ?
C35 C40 1.526(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O10 C49 1.407(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C42 1.274(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9597 . ?
C50 H50B 0.9599 . ?
C50 H50C 0.9600 . ?
O10A C49A 1.435(18) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
O9A C48A 1.373(18) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
Cl51 C47 1.676(12) . ?
Cl52 C47 1.698(13) . ?
Cl53 C47 1.721(10) . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 Cl 1.71(2) . ?
C47 Cl1 1.71(2) . ?
C47 Cl2 1.67(2) . ?

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 C41 118.5(3) . . ?
C15 O4 C37 117.3(4) . . ?
C19 O5 C46 119.6(5) . . ?
C44 O6 C24 118.2(5) . . ?
C3 C1 C9 123.8(3) . . ?
C5 C1 C3 116.7(3) . . ?
C5 C1 C9 119.4(3) . . ?
C22 O7 C45 117.7(4) . . ?
C10 C2 H2 106.1 . . ?
C10 C2 C12 109.9(3) . . ?
C10 C2 C28 117.2(3) . . ?
C12 C2 H2 106.1 . . ?
C28 C2 H2 106.1 . . ?
C28 C2 C12 110.6(3) . . ?
O1 C3 C1 115.2(3) . . ?
O1 C3 C8 123.3(3) . . ?
C8 C3 C1 121.5(3) . . ?
O2 C4 C6 120.6(3) . . ?
O2 C4 C12 120.5(4) . . ?
C6 C4 C12 118.7(3) . . ?
C1 C5 H5 119.0 . . ?
C15 C5 C1 121.9(3) . . ?
C15 C5 H5 119.0 . . ?
C4 C6 H6 117.5 . . ?
C11 C6 C4 125.1(3) . . ?
C11 C6 H6 117.5 . . ?
C18 C7 C19 117.5(4) . . ?
C18 C7 C32 122.4(4) . . ?
C19 C7 C32 120.1(4) . . ?
C3 C8 H8 119.7 . . ?
C3 C8 C27 120.7(4) . . ?
C27 C8 H8 119.7 . . ?
C1 C9 H9A 107.4 . . ?
C1 C9 H9B 107.4 . . ?
C1 C9 C12 119.9(3) . . ?
H9A C9 H9B 106.9 . . ?
C12 C9 H9A 107.4 . . ?
C12 C9 H9B 107.4 . . ?
O3 C10 C2 125.5(3) . . ?
O3 C10 C11 120.0(4) . . ?
C2 C10 C11 114.4(3) . . ?
C6 C11 C10 117.2(4) . . ?
C6 C11 C32 124.4(4) . . ?
C32 C11 C10 118.3(3) . . ?
C4 C12 C2 111.2(3) . . ?
C4 C12 C9 109.9(3) . . ?
C4 C12 C35 106.4(3) . . ?
C9 C12 C2 111.5(3) . . ?
C9 C12 C35 107.8(3) . . ?
C35 C12 C2 109.9(3) . . ?
C20 C13 C34 117.8(4) . . ?
C20 C13 C43 121.9(4) . . ?
C34 C13 C43 120.1(5) . . ?
C21 C14 C36 121.7(4) . . ?
C24 C14 C21 118.1(4) . . ?
C24 C14 C36 120.1(4) . . ?
O4 C15 C5 123.8(3) . . ?
C27 C15 O4 115.7(4) . . ?
C27 C15 C5 120.5(3) . . ?
C31 C16 C23 120.3(4) . . ?
C31 C16 O8 123.9(5) . . ?
O8 C16 C23 115.9(5) . . ?
C25 C17 C33 122.3(4) . . ?
C30 C17 C25 118.2(4) . . ?
C30 C17 C33 119.5(5) . . ?
C7 C18 H18 119.4 . . ?
C24 C18 C7 121.2(4) . . ?
C24 C18 H18 119.4 . . ?
C7 C19 O5 114.6(4) . . ?
C21 C19 O5 123.7(4) . . ?
C21 C19 C7 121.7(4) . . ?
C13 C20 H20 119.7 . . ?
C13 C20 C30 120.6(4) . . ?
C13 C20 O9 120.9(5) . . ?
C30 C20 H20 119.7 . . ?
O9 C20 C30 118.6(5) . . ?
C14 C21 H21 120.0 . . ?
C19 C21 C14 120.0(4) . . ?
C19 C21 H21 120.0 . . ?
O7 C22 C26 116.8(4) . . ?
C29 C22 O7 122.9(4) . . ?
C29 C22 C26 120.3(4) . . ?
C16 C23 C43 121.7(4) . . ?
C29 C23 C16 117.7(5) . . ?
C29 C23 C43 120.4(5) . . ?
C14 C24 O6 115.2(4) . . ?
C14 C24 C18 121.5(4) . . ?
C18 C24 O6 123.3(4) . . ?
C17 C25 H25 120.2 . . ?
C17 C25 C34 119.6(4) . . ?
C17 C25 O10 121.5(4) . . ?
C34 C25 H25 120.2 . . ?
C34 C25 O10 118.8(4) . . ?
C22 C26 C36 120.0(4) . . ?
C31 C26 C22 116.0(5) . . ?
C31 C26 C36 124.0(5) . . ?
C8 C27 C33 122.2(4) . . ?
C15 C27 C8 118.7(4) . . ?
C15 C27 C33 119.2(4) . . ?
C2 C28 H28 106.6 . . ?
C39 C28 C2 112.3(4) . . ?
C39 C28 H28 106.6 . . ?
C42 C28 C2 111.5(4) . . ?
C42 C28 H28 106.6 . . ?
C42 C28 C39 112.7(4) . . ?
C22 C29 H29 118.6 . . ?
C23 C29 C22 122.8(5) . . ?
C23 C29 H29 118.6 . . ?
C17 C30 C20 121.1(4) . . ?
C17 C30 H30 119.5 . . ?
C17 C30 O9A 133.2(7) . . ?
C20 C30 H30 119.5 . . ?
C20 C30 O9A 105.7(7) . . ?
C16 C31 C26 122.9(5) . . ?
C16 C31 H31 118.5 . . ?
C26 C31 H31 118.5 . . ?
C16 O8 C50 116.4(7) . . ?
C7 C32 H32A 109.2 . . ?
C7 C32 H32B 109.2 . . ?
C11 C32 C7 111.9(3) . . ?
C11 C32 H32A 109.2 . . ?
C11 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C20 O9 C48 120.0(6) . . ?
C17 C33 C27 113.0(4) . . ?
C17 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C27 C33 H33A 109.0 . . ?
C27 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C13 C34 C25 122.7(4) . . ?
C13 C34 H34 118.7 . . ?
C13 C34 O10A 129.9(8) . . ?
C25 C34 H34 118.7 . . ?
C25 C34 O10A 107.3(7) . . ?
C12 C35 H35 106.2 . . ?
C38 C35 C12 116.9(4) . . ?
C38 C35 H35 106.2 . . ?
C38 C35 C40 110.3(4) . . ?
C40 C35 C12 110.4(4) . . ?
C40 C35 H35 106.2 . . ?
C14 C36 H36A 108.7 . . ?
C14 C36 H36B 108.7 . . ?
C26 C36 C14 114.3(4) . . ?
C26 C36 H36A 108.7 . . ?
C26 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C25 O10 C49 120.4(6) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40 117.6 . . ?
C42 C40 C35 124.8(4) . . ?
C42 C40 H40 117.6 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42 117.2 . . ?
C40 C42 C28 125.6(4) . . ?
C40 C42 H42 117.2 . . ?
C13 C43 H43A 109.9 . . ?
C13 C43 H43B 109.9 . . ?
C23 C43 C13 108.9(4) . . ?
C23 C43 H43A 109.9 . . ?
C23 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 H49A 109.5 . . ?
O10 C49 H49B 109.5 . . ?
O10 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C50 H50A 109.6 . . ?
O8 C50 H50B 109.2 . . ?
O8 C50 H50C 109.6 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C34 O10A C49A 121.8(17) . . ?
O10A C49A H49D 109.5 . . ?
O10A C49A H49E 109.5 . . ?
O10A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A O9A C30 131.5(15) . . ?
O9A C48A H48D 109.5 . . ?
O9A C48A H48E 109.5 . . ?
O9A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Cl51 C47 Cl52 112.1(6) . . ?
Cl51 C47 Cl53 114.3(6) . . ?
Cl51 C47 H47 105.9 . . ?
Cl52 C47 Cl53 112.1(7) . . ?
Cl52 C47 H47 105.9 . . ?
Cl53 C47 H47 105.9 . . ?
Cl C47 H47A 100.8 . . ?
Cl C47 Cl1 106.1(18) . . ?
Cl1 C47 H47A 100.8 . . ?
Cl2 C47 H47A 100.8 . . ?
Cl2 C47 Cl 118(2) . . ?
Cl2 C47 Cl1 125.3(19) . . ?

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 C8 C27 -179.6(4) . . . . ?
O2 C4 C6 C11 -167.0(4) . . . . ?
O2 C4 C12 C2 -168.9(3) . . . . ?
O2 C4 C12 C9 -45.0(4) . . . . ?
O2 C4 C12 C35 71.4(4) . . . . ?
O3 C10 C11 C6 147.7(4) . . . . ?
O3 C10 C11 C32 -30.3(5) . . . . ?
O4 C15 C27 C8 -179.0(4) . . . . ?
O4 C15 C27 C33 -0.4(6) . . . . ?
O5 C19 C21 C14 178.5(4) . . . . ?
C1 C3 C8 C27 -0.3(6) . . . . ?
C1 C5 C15 O4 179.5(4) . . . . ?
C1 C5 C15 C27 -1.4(6) . . . . ?
C1 C9 C12 C2 37.1(4) . . . . ?
C1 C9 C12 C4 -86.7(4) . . . . ?
C1 C9 C12 C35 157.8(3) . . . . ?
O7 C22 C26 C31 -179.5(4) . . . . ?
O7 C22 C26 C36 -0.8(6) . . . . ?
O7 C22 C29 C23 178.0(4) . . . . ?
C2 C10 C11 C6 -33.3(5) . . . . ?
C2 C10 C11 C32 148.8(3) . . . . ?
C2 C12 C35 C38 -82.7(4) . . . . ?
C2 C12 C35 C40 44.5(5) . . . . ?
C2 C28 C42 C40 -18.7(7) . . . . ?
C3 C1 C5 C15 0.1(5) . . . . ?
C3 C1 C9 C12 55.9(5) . . . . ?
C3 C8 C27 C15 -1.0(6) . . . . ?
C3 C8 C27 C33 -179.5(4) . . . . ?
C4 C6 C11 C10 -0.2(5) . . . . ?
C4 C6 C11 C32 177.6(4) . . . . ?
C4 C12 C35 C38 37.8(5) . . . . ?
C4 C12 C35 C40 165.0(4) . . . . ?
C5 C1 C3 O1 -179.9(3) . . . . ?
C5 C1 C3 C8 0.7(5) . . . . ?
C5 C1 C9 C12 -127.5(4) . . . . ?
C5 C15 C27 C8 1.8(6) . . . . ?
C5 C15 C27 C33 -179.6(4) . . . . ?
C6 C4 C12 C2 16.0(4) . . . . ?
C6 C4 C12 C9 139.9(3) . . . . ?
C6 C4 C12 C35 -103.7(4) . . . . ?
C6 C11 C32 C7 55.2(5) . . . . ?
C7 C18 C24 O6 179.7(4) . . . . ?
C7 C18 C24 C14 -1.3(6) . . . . ?
C7 C19 C21 C14 -1.2(6) . . . . ?
C8 C27 C33 C17 -3.8(7) . . . . ?
C9 C1 C3 O1 -3.2(5) . . . . ?
C9 C1 C3 C8 177.4(3) . . . . ?
C9 C1 C5 C15 -176.7(3) . . . . ?
C9 C12 C35 C38 155.6(4) . . . . ?
C9 C12 C35 C40 -77.2(4) . . . . ?
C10 C2 C12 C4 -45.7(4) . . . . ?
C10 C2 C12 C9 -168.8(3) . . . . ?
C10 C2 C12 C35 71.8(4) . . . . ?
C10 C2 C28 C39 45.5(5) . . . . ?
C10 C2 C28 C42 -82.1(4) . . . . ?
C10 C11 C32 C7 -127.0(4) . . . . ?
C12 C2 C10 O3 -125.2(4) . . . . ?
C12 C2 C10 C11 55.8(4) . . . . ?
C12 C2 C28 C39 172.6(4) . . . . ?
C12 C2 C28 C42 44.9(4) . . . . ?
C12 C4 C6 C11 8.2(5) . . . . ?
C12 C35 C40 C42 -18.7(8) . . . . ?
C13 C20 C30 C17 -1.1(6) . . . . ?
C13 C20 C30 O9A -178.5(6) . . . . ?
C13 C20 O9 C48 172.4(7) . . . . ?
C13 C34 O10A C49A -174(2) . . . . ?
C15 C27 C33 C17 177.7(4) . . . . ?
C16 C23 C29 C22 1.4(7) . . . . ?
C16 C23 C43 C13 -104.2(5) . . . . ?
C17 C25 C34 C13 -2.7(7) . . . . ?
C17 C25 C34 O10A -178.5(8) . . . . ?
C17 C25 O10 C49 178.1(11) . . . . ?
C17 C30 O9A C48A 176.8(18) . . . . ?
C18 C7 C19 O5 -178.5(4) . . . . ?
C18 C7 C19 C21 1.2(6) . . . . ?
C18 C7 C32 C11 -121.1(4) . . . . ?
C19 C7 C18 C24 0.0(6) . . . . ?
C19 C7 C32 C11 59.3(5) . . . . ?
C20 C13 C34 C25 3.7(6) . . . . ?
C20 C13 C34 O10A 178.6(10) . . . . ?
C20 C13 C43 C23 -100.5(5) . . . . ?
C20 C30 O9A C48A -6(2) . . . . ?
C21 C14 C24 O6 -179.6(4) . . . . ?
C21 C14 C24 C18 1.3(6) . . . . ?
C21 C14 C36 C26 -26.4(6) . . . . ?
C22 C26 C31 C16 1.3(7) . . . . ?
C22 C26 C36 C14 -74.0(5) . . . . ?
C23 C16 C31 C26 0.4(7) . . . . ?
C23 C16 O8 C50 170.8(8) . . . . ?
C24 C14 C21 C19 -0.1(6) . . . . ?
C24 C14 C36 C26 154.4(4) . . . . ?
C25 C17 C30 C20 2.1(6) . . . . ?
C25 C17 C30 O9A 178.7(8) . . . . ?
C25 C17 C33 C27 -98.7(5) . . . . ?
C25 C34 O10A C49A 2(3) . . . . ?
C26 C22 C29 C23 0.3(7) . . . . ?
C28 C2 C10 O3 2.2(6) . . . . ?
C28 C2 C10 C11 -176.8(3) . . . . ?
C28 C2 C12 C4 -176.8(3) . . . . ?
C28 C2 C12 C9 60.2(4) . . . . ?
C28 C2 C12 C35 -59.2(4) . . . . ?
C29 C22 C26 C31 -1.6(6) . . . . ?
C29 C22 C26 C36 177.1(4) . . . . ?
C29 C23 C43 C13 70.4(6) . . . . ?
C30 C17 C25 C34 -0.3(6) . . . . ?
C30 C17 C25 O10 177.1(4) . . . . ?
C30 C17 C33 C27 79.7(5) . . . . ?
C30 C20 O9 C48 -7.9(9) . . . . ?
C31 C16 C23 C29 -1.7(7) . . . . ?
C31 C16 C23 C43 173.0(4) . . . . ?
C31 C16 O8 C50 -8.3(10) . . . . ?
C31 C26 C36 C14 104.6(5) . . . . ?
O8 C16 C23 C29 179.2(5) . . . . ?
O8 C16 C23 C43 -6.1(6) . . . . ?
O8 C16 C31 C26 179.4(5) . . . . ?
C32 C7 C18 C24 -179.6(4) . . . . ?
C32 C7 C19 O5 1.1(5) . . . . ?
C32 C7 C19 C21 -179.2(4) . . . . ?
O9 C20 C30 C17 179.2(4) . . . . ?
C33 C17 C25 C34 178.1(4) . . . . ?
C33 C17 C25 O10 -4.5(7) . . . . ?
C33 C17 C30 C20 -176.3(4) . . . . ?
C33 C17 C30 O9A 0.3(9) . . . . ?
C34 C13 C20 C30 -1.8(6) . . . . ?
C34 C13 C20 O9 177.9(4) . . . . ?
C34 C13 C43 C23 74.8(6) . . . . ?
C34 C25 O10 C49 -4.5(13) . . . . ?
C35 C40 C42 C28 5.4(10) . . . . ?
C36 C14 C21 C19 -179.2(4) . . . . ?
C36 C14 C24 O6 -0.4(6) . . . . ?
C36 C14 C24 C18 -179.5(4) . . . . ?
C36 C26 C31 C16 -177.3(4) . . . . ?
O10 C25 C34 C13 179.9(5) . . . . ?
C37 O4 C15 C5 1.5(6) . . . . ?
C37 O4 C15 C27 -177.7(4) . . . . ?
C38 C35 C40 C42 112.1(6) . . . . ?
C39 C28 C42 C40 -146.1(6) . . . . ?
C41 O1 C3 C1 171.0(4) . . . . ?
C41 O1 C3 C8 -9.6(6) . . . . ?
C43 C13 C20 C30 173.6(4) . . . . ?
C43 C13 C20 O9 -6.6(6) . . . . ?
C43 C13 C34 C25 -171.8(4) . . . . ?
C43 C13 C34 O10A 3.0(11) . . . . ?
C43 C23 C29 C22 -173.4(4) . . . . ?
C44 O6 C24 C14 176.2(4) . . . . ?
C44 O6 C24 C18 -4.7(7) . . . . ?
C45 O7 C22 C26 -172.2(4) . . . . ?
C45 O7 C22 C29 10.0(7) . . . . ?
C46 O5 C19 C7 179.6(5) . . . . ?
C46 O5 C19 C21 -0.1(7) . . . . ?

_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 5.626
_oxdiff_exptl_absorpt_empirical_full_min 0.213
####################################################################### 
# 
# 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_tt-ln2-08
_database_code_depnum_ccdc_archive 'CCDC 2223646'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H50 O10'
_chemical_formula_sum            'C47 H50 O10'
_chemical_formula_weight         774.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.9521(5)
_cell_length_b                   8.76930(10)
_cell_length_c                   23.5464(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.735(3)
_cell_angle_gamma                90
_cell_volume                     4210.54(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22355
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  65.00   0.50   32.61    --  -11.16  36.00 -12.00   96
  2  ω    -24.00   6.00   0.50   32.61    --    9.60 -99.00  30.00   60
  3  ω     19.00  50.00   0.50   32.61    --    9.60 -99.00  30.00   62
  4  ω    -19.00  31.00   0.50   32.61    --  -11.16 -99.00  90.00  100
  5  ω    -66.00  32.00   0.50   32.61    --    9.60 -57.00  90.00  196
  6  ω     16.00  42.00   0.50   32.61    --    9.60 -99.00-150.00   52
  7  ω    -92.00   3.00   0.50   32.61    --  -11.16 -36.00-168.00  190
  8  ω    -85.00 -14.00   0.50   32.61    --  -11.16 -77.00-180.00  142
  9  ω    -92.00 -33.00   0.50   32.61    --  -11.16 -37.00 -60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314755000
_diffrn_orient_matrix_UB_12      0.0016303000
_diffrn_orient_matrix_UB_13      -0.0019505000
_diffrn_orient_matrix_UB_21      -0.0133973000
_diffrn_orient_matrix_UB_22      0.0378512000
_diffrn_orient_matrix_UB_23      -0.0285812000
_diffrn_orient_matrix_UB_31      0.0063813000
_diffrn_orient_matrix_UB_32      0.0714676000
_diffrn_orient_matrix_UB_33      0.0151812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7516
_reflns_number_total             9681
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.070
_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)+(0.0610P)²+1.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1218
_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 Ternary CH refined with riding coordinates:
 C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C47(H47A,H47B), C13(H13A,H13B), C15(H15A,H15B), C31(H31A,
 H31B), C35(H35A,H35B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C32(H32), C34(H34), C36(H36), C25(H25), C7(H7), C2(H2),
 C33(H33), C37(H37), C19(H19)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,
 H21C), C43(H43A,H43B,H43C), C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.43411(5) 0.77550(12) 0.72041(4) 0.0328(2) Uani 1 1 d . . . . .
O4 O 0.61951(5) 0.78958(11) 0.93482(5) 0.0317(2) Uani 1 1 d . . . . .
O6 O 0.57955(5) 0.17269(11) 0.88770(5) 0.0338(2) Uani 1 1 d . . . . .
O8 O 0.33454(5) 0.56444(11) 0.50294(5) 0.0315(2) Uani 1 1 d . . . . .
O10 O 0.28150(5) 0.62246(11) 0.67828(5) 0.0326(2) Uani 1 1 d . . . . .
O5 O 0.40222(5) 0.84191(13) 0.94085(4) 0.0366(3) Uani 1 1 d . . . . .
O3 O 0.73305(5) 0.53675(13) 0.80898(5) 0.0403(3) Uani 1 1 d . . . . .
O7 O 0.59077(5) 0.76534(13) 0.60643(6) 0.0413(3) Uani 1 1 d . . . . .
O2 O 0.51499(5) 0.23413(13) 0.65068(5) 0.0404(3) Uani 1 1 d . . . . .
O9 O 0.28836(6) 1.12736(12) 0.55768(6) 0.0460(3) Uani 1 1 d . . . . .
C1 C 0.61179(6) 0.63517(15) 0.92381(6) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.55734(6) 0.56834(15) 0.93102(6) 0.0227(3) Uani 1 1 d . . . . .
C6 C 0.31934(6) 0.86869(15) 0.57584(6) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.27248(6) 0.89666(15) 0.67793(6) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.64178(6) 0.39371(15) 0.89135(6) 0.0231(3) Uani 1 1 d . . . . .
C12 C 0.58901(6) 0.32552(15) 0.90087(6) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.40773(6) 0.82955(15) 0.88474(6) 0.0247(3) Uani 1 1 d . . . . .
C16 C 0.45855(6) 0.73546(14) 0.88348(6) 0.0221(3) Uani 1 1 d . . . . .
C18 C 0.29008(6) 0.74394(14) 0.65738(6) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.46627(6) 0.71473(15) 0.82817(6) 0.0240(3) Uani 1 1 d . . . . .
H20 H 0.498786 0.649311 0.826231 0.029 Uiso 1 1 calc R U . . .
C22 C 0.37722(6) 0.88835(15) 0.77708(6) 0.0230(3) Uani 1 1 d . . . . .
C24 C 0.40893(7) 0.76607(15) 0.54209(6) 0.0248(3) Uani 1 1 d . . . . .
C26 C 0.65298(6) 0.34614(15) 0.79227(6) 0.0254(3) Uani 1 1 d . . . . .
C28 C 0.42644(6) 0.78963(16) 0.77564(6) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.54790(6) 0.41281(15) 0.92072(6) 0.0243(3) Uani 1 1 d . . . . .
H30 H 0.513120 0.365683 0.927269 0.029 Uiso 1 1 calc R U . . .
C32 C 0.36817(6) 0.90611(15) 0.83246(6) 0.0250(3) Uani 1 1 d . . . . .
H32 H 0.335172 0.970120 0.834299 0.030 Uiso 1 1 calc R U . . .
C34 C 0.65324(6) 0.54809(15) 0.90460(6) 0.0245(3) Uani 1 1 d . . . . .
H34 H 0.689570 0.593946 0.900463 0.029 Uiso 1 1 calc R U . . .
C36 C 0.32010(6) 0.74720(15) 0.61066(6) 0.0230(3) Uani 1 1 d . . . . .
H36 H 0.340872 0.659259 0.605037 0.028 Uiso 1 1 calc R U . . .
C38 C 0.24124(6) 0.99612(15) 0.62019(6) 0.0251(3) Uani 1 1 d . . . . .
H38 H 0.233873 1.098589 0.632983 0.030 Uiso 1 1 calc R U . . .
C40 C 0.39869(7) 0.60972(16) 0.53221(6) 0.0259(3) Uani 1 1 d . . . . .
C42 C 0.28444(6) 1.00938(15) 0.58319(6) 0.0257(3) Uani 1 1 d . . . . .
C44 C 0.50559(6) 0.66398(16) 0.94210(6) 0.0254(3) Uani 1 1 d . . . . .
H44A H 0.526753 0.743999 0.971163 0.031 Uiso 1 1 calc R U . . .
H44B H 0.481070 0.600584 0.959875 0.031 Uiso 1 1 calc R U . . .
C46 C 0.56991(7) 0.30598(16) 0.69122(7) 0.0294(3) Uani 1 1 d . . . . .
C47 C 0.68075(6) 0.30912(15) 0.86002(6) 0.0267(3) Uani 1 1 d . . . . .
H47A H 0.678211 0.200179 0.865933 0.032 Uiso 1 1 calc R U . . .
H47B H 0.726455 0.339397 0.877606 0.032 Uiso 1 1 calc R U . . .
C3 C 0.67963(6) 0.46204(16) 0.76798(7) 0.0285(3) Uani 1 1 d . . . . .
C25 C 0.59757(7) 0.27032(16) 0.75298(7) 0.0283(3) Uani 1 1 d . . . . .
H25 H 0.578706 0.194047 0.768514 0.034 Uiso 1 1 calc R U . . .
C13 C 0.33651(6) 0.97667(15) 0.72067(6) 0.0239(3) Uani 1 1 d . . . . .
H13A H 0.363570 0.998161 0.697095 0.029 Uiso 1 1 calc R U . . .
H13B H 0.324695 1.073681 0.733533 0.029 Uiso 1 1 calc R U . . .
C27 C 0.51567(7) 0.56184(17) 0.57735(6) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.45153(7) 0.50949(16) 0.55103(6) 0.0278(3) Uani 1 1 d . . . . .
H7 H 0.443772 0.405190 0.545901 0.033 Uiso 1 1 calc R U . . .
C29 C 0.52615(7) 0.71931(17) 0.58307(6) 0.0297(3) Uani 1 1 d . . . . .
C15 C 0.22524(7) 0.87705(17) 0.71158(6) 0.0283(3) Uani 1 1 d . . . . .
H15A H 0.241018 0.795474 0.741262 0.034 Uiso 1 1 calc R U . . .
H15B H 0.224818 0.970137 0.733687 0.034 Uiso 1 1 calc R U . . .
C31 C 0.35188(7) 0.87497(16) 0.52920(6) 0.0262(3) Uani 1 1 d . . . . .
H31A H 0.319331 0.852019 0.489164 0.031 Uiso 1 1 calc R U . . .
H31B H 0.367344 0.978046 0.527888 0.031 Uiso 1 1 calc R U . . .
C2 C 0.65297(7) 0.49422(16) 0.70579(7) 0.0309(3) Uani 1 1 d . . . . .
H2 H 0.672166 0.569467 0.690095 0.037 Uiso 1 1 calc R U . . .
C33 C 0.47326(7) 0.81927(16) 0.56650(6) 0.0284(3) Uani 1 1 d . . . . .
H33 H 0.480969 0.923553 0.571800 0.034 Uiso 1 1 calc R U . . .
C17 C 0.59841(7) 0.41697(16) 0.66644(7) 0.0290(3) Uani 1 1 d . . . . .
C35 C 0.57241(7) 0.45002(18) 0.59830(7) 0.0326(3) Uani 1 1 d . . . . .
H35A H 0.607870 0.490395 0.587569 0.039 Uiso 1 1 calc R U . . .
H35B H 0.558305 0.354924 0.576298 0.039 Uiso 1 1 calc R U . . .
C9 C 0.17502(7) 0.93167(19) 0.57697(7) 0.0338(3) Uani 1 1 d . . . . .
H9A H 0.150148 1.012813 0.550504 0.041 Uiso 1 1 calc R U . . .
H9B H 0.183091 0.853896 0.551308 0.041 Uiso 1 1 calc R U . . .
C37 C 0.13504(7) 0.8645(2) 0.60988(8) 0.0412(4) Uani 1 1 d . . . . .
H37 H 0.091972 0.837164 0.586922 0.049 Uiso 1 1 calc R U . . .
C19 C 0.15670(7) 0.84116(19) 0.66935(7) 0.0378(4) Uani 1 1 d . . . . .
H19 H 0.127906 0.800272 0.685995 0.045 Uiso 1 1 calc R U . . .
C39 C 0.52244(7) 0.10347(18) 0.89127(9) 0.0414(4) Uani 1 1 d . . . . .
H39A H 0.484091 0.152332 0.862923 0.062 Uiso 1 1 calc R U . . .
H39B H 0.522916 0.114210 0.932009 0.062 Uiso 1 1 calc R U . . .
H39C H 0.521779 -0.002815 0.881296 0.062 Uiso 1 1 calc R U . . .
C5 C 0.67061(8) 0.86212(18) 0.92214(9) 0.0448(4) Uani 1 1 d . . . . .
H5A H 0.665446 0.842739 0.880479 0.067 Uiso 1 1 calc R U . . .
H5B H 0.712112 0.822858 0.948979 0.067 Uiso 1 1 calc R U . . .
H5C H 0.668952 0.969995 0.928351 0.067 Uiso 1 1 calc R U . . .
C41 C 0.34827(9) 0.9269(2) 0.94397(8) 0.0487(5) Uani 1 1 d . . . . .
H41A H 0.308150 0.887553 0.914618 0.073 Uiso 1 1 calc R U . . .
H41B H 0.352984 1.032147 0.935119 0.073 Uiso 1 1 calc R U . . .
H41C H 0.347299 0.918366 0.984272 0.073 Uiso 1 1 calc R U . . .
C21 C 0.32142(9) 0.40527(19) 0.50335(10) 0.0507(5) Uani 1 1 d . . . . .
H21A H 0.341005 0.352246 0.478733 0.076 Uiso 1 1 calc R U . . .
H21B H 0.274891 0.388677 0.487059 0.076 Uiso 1 1 calc R U . . .
H21C H 0.339548 0.367742 0.544546 0.076 Uiso 1 1 calc R U . . .
C43 C 0.47648(9) 0.6579(2) 0.71528(8) 0.0528(5) Uani 1 1 d . . . . .
H43A H 0.473369 0.650619 0.673616 0.079 Uiso 1 1 calc R U . . .
H43B H 0.463807 0.562533 0.727655 0.079 Uiso 1 1 calc R U . . .
H43C H 0.520850 0.681210 0.741117 0.079 Uiso 1 1 calc R U . . .
C11 C 0.47563(10) 0.1500(3) 0.67554(9) 0.0585(5) Uani 1 1 d . . . . .
H11A H 0.435485 0.121038 0.643330 0.088 Uiso 1 1 calc R U . . .
H11B H 0.465924 0.211876 0.704762 0.088 Uiso 1 1 calc R U . . .
H11C H 0.498826 0.060216 0.695373 0.088 Uiso 1 1 calc R U . . .
C45 C 0.60338(9) 0.9246(2) 0.60999(12) 0.0645(6) Uani 1 1 d . . . . .
H45A H 0.581319 0.969963 0.570571 0.097 Uiso 1 1 calc R U . . .
H45B H 0.649723 0.941697 0.622693 0.097 Uiso 1 1 calc R U . . .
H45C H 0.587628 0.969664 0.639103 0.097 Uiso 1 1 calc R U . . .
C23 C 0.75650(10) 0.6664(3) 0.78747(11) 0.0729(7) Uani 1 1 d . . . . .
H23A H 0.775166 0.634998 0.758354 0.109 Uiso 1 1 calc R U . . .
H23B H 0.789400 0.716527 0.821223 0.109 Uiso 1 1 calc R U . . .
H23C H 0.720837 0.735366 0.768263 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C28 1.3771(16) . ?
O1 C43 1.4236(18) . ?
O4 C1 1.3773(16) . ?
O4 C5 1.4142(18) . ?
O6 C12 1.3740(16) . ?
O6 C39 1.4233(17) . ?
O8 C40 1.3773(16) . ?
O8 C21 1.4260(19) . ?
O10 C18 1.2172(16) . ?
O5 C14 1.3749(16) . ?
O5 C41 1.4242(18) . ?
O3 C3 1.3778(18) . ?
O3 C23 1.416(2) . ?
O7 C29 1.3784(17) . ?
O7 C45 1.420(2) . ?
O2 C46 1.3818(18) . ?
O2 C11 1.417(2) . ?
O9 C42 1.2154(17) . ?
C1 C4 1.3969(18) . ?
C1 C34 1.3858(18) . ?
C4 C30 1.3874(19) . ?
C4 C44 1.5103(18) . ?
C6 C36 1.3408(18) . ?
C6 C42 1.4957(18) . ?
C6 C31 1.5167(18) . ?
C8 C18 1.5217(18) . ?
C8 C38 1.5457(18) . ?
C8 C13 1.5600(17) . ?
C8 C15 1.5301(18) . ?
C10 C12 1.3935(18) . ?
C10 C34 1.3912(19) . ?
C10 C47 1.5145(18) . ?
C12 C30 1.3896(18) . ?
C14 C16 1.3967(18) . ?
C14 C32 1.3888(19) . ?
C16 C20 1.3861(18) . ?
C16 C44 1.5195(18) . ?
C18 C36 1.4771(18) . ?
C20 H20 0.9300 . ?
C20 C28 1.3873(19) . ?
C22 C28 1.3949(18) . ?
C22 C32 1.3984(18) . ?
C22 C13 1.5111(18) . ?
C24 C40 1.395(2) . ?
C24 C31 1.5136(18) . ?
C24 C33 1.3932(19) . ?
C26 C47 1.517(2) . ?
C26 C3 1.3964(19) . ?
C26 C25 1.394(2) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C38 H38 0.9800 . ?
C38 C42 1.5112(19) . ?
C38 C9 1.5401(19) . ?
C40 C7 1.3905(19) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C25 1.388(2) . ?
C46 C17 1.396(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C3 C2 1.390(2) . ?
C25 H25 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C27 C7 1.390(2) . ?
C27 C29 1.398(2) . ?
C27 C35 1.5168(19) . ?
C7 H7 0.9300 . ?
C29 C33 1.390(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C19 1.498(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C17 1.389(2) . ?
C33 H33 0.9300 . ?
C17 C35 1.519(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C37 1.491(2) . ?
C37 H37 0.9300 . ?
C37 C19 1.317(2) . ?
C19 H19 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O1 C43 117.22(11) . . ?
C1 O4 C5 117.03(11) . . ?
C12 O6 C39 117.74(11) . . ?
C40 O8 C21 116.77(12) . . ?
C14 O5 C41 117.49(11) . . ?
C3 O3 C23 117.30(13) . . ?
C29 O7 C45 117.44(12) . . ?
C46 O2 C11 117.47(13) . . ?
O4 C1 C4 116.16(12) . . ?
O4 C1 C34 123.59(12) . . ?
C34 C1 C4 120.22(12) . . ?
C1 C4 C44 121.34(12) . . ?
C30 C4 C1 118.04(12) . . ?
C30 C4 C44 120.20(12) . . ?
C36 C6 C42 118.39(12) . . ?
C36 C6 C31 124.69(12) . . ?
C42 C6 C31 116.91(11) . . ?
C18 C8 C38 107.40(10) . . ?
C18 C8 C13 109.07(10) . . ?
C18 C8 C15 111.50(11) . . ?
C38 C8 C13 108.30(10) . . ?
C15 C8 C38 110.73(11) . . ?
C15 C8 C13 109.76(10) . . ?
C12 C10 C47 121.42(12) . . ?
C34 C10 C12 118.27(12) . . ?
C34 C10 C47 119.87(12) . . ?
O6 C12 C10 116.58(12) . . ?
O6 C12 C30 123.40(12) . . ?
C30 C12 C10 119.98(12) . . ?
O5 C14 C16 114.98(11) . . ?
O5 C14 C32 124.40(12) . . ?
C32 C14 C16 120.60(12) . . ?
C14 C16 C44 120.25(11) . . ?
C20 C16 C14 118.29(12) . . ?
C20 C16 C44 121.41(11) . . ?
O10 C18 C8 123.10(12) . . ?
O10 C18 C36 119.78(12) . . ?
C36 C18 C8 117.11(11) . . ?
C16 C20 H20 119.3 . . ?
C16 C20 C28 121.32(12) . . ?
C28 C20 H20 119.3 . . ?
C28 C22 C32 118.08(12) . . ?
C28 C22 C13 120.52(12) . . ?
C32 C22 C13 121.37(12) . . ?
C40 C24 C31 121.09(12) . . ?
C33 C24 C40 118.30(12) . . ?
C33 C24 C31 120.56(12) . . ?
C3 C26 C47 121.35(12) . . ?
C25 C26 C47 120.51(12) . . ?
C25 C26 C3 118.04(13) . . ?
O1 C28 C20 122.84(11) . . ?
O1 C28 C22 116.46(11) . . ?
C20 C28 C22 120.67(12) . . ?
C4 C30 C12 121.80(12) . . ?
C4 C30 H30 119.1 . . ?
C12 C30 H30 119.1 . . ?
C14 C32 C22 120.97(12) . . ?
C14 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?
C1 C34 C10 121.56(12) . . ?
C1 C34 H34 119.2 . . ?
C10 C34 H34 119.2 . . ?
C6 C36 C18 124.25(12) . . ?
C6 C36 H36 117.9 . . ?
C18 C36 H36 117.9 . . ?
C8 C38 H38 108.5 . . ?
C42 C38 C8 112.44(10) . . ?
C42 C38 H38 108.5 . . ?
C42 C38 C9 106.71(11) . . ?
C9 C38 C8 112.14(11) . . ?
C9 C38 H38 108.5 . . ?
O8 C40 C24 116.02(12) . . ?
O8 C40 C7 123.71(12) . . ?
C7 C40 C24 120.28(13) . . ?
O9 C42 C6 120.79(13) . . ?
O9 C42 C38 121.66(12) . . ?
C6 C42 C38 117.45(11) . . ?
C4 C44 C16 111.94(11) . . ?
C4 C44 H44A 109.2 . . ?
C4 C44 H44B 109.2 . . ?
C16 C44 H44A 109.2 . . ?
C16 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O2 C46 C25 123.53(13) . . ?
O2 C46 C17 116.13(13) . . ?
C25 C46 C17 120.32(13) . . ?
C10 C47 C26 109.14(10) . . ?
C10 C47 H47A 109.9 . . ?
C10 C47 H47B 109.9 . . ?
C26 C47 H47A 109.9 . . ?
C26 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O3 C3 C26 115.85(12) . . ?
O3 C3 C2 123.98(12) . . ?
C2 C3 C26 120.17(13) . . ?
C26 C25 H25 119.2 . . ?
C46 C25 C26 121.56(13) . . ?
C46 C25 H25 119.2 . . ?
C8 C13 H13A 108.3 . . ?
C8 C13 H13B 108.3 . . ?
C22 C13 C8 115.78(11) . . ?
C22 C13 H13A 108.3 . . ?
C22 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C7 C27 C29 118.20(13) . . ?
C7 C27 C35 120.39(13) . . ?
C29 C27 C35 121.41(13) . . ?
C40 C7 H7 119.3 . . ?
C27 C7 C40 121.41(13) . . ?
C27 C7 H7 119.3 . . ?
O7 C29 C27 115.84(12) . . ?
O7 C29 C33 123.81(13) . . ?
C33 C29 C27 120.35(13) . . ?
C8 C15 H15A 109.0 . . ?
C8 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C19 C15 C8 112.75(12) . . ?
C19 C15 H15A 109.0 . . ?
C19 C15 H15B 109.0 . . ?
C6 C31 H31A 108.7 . . ?
C6 C31 H31B 108.7 . . ?
C24 C31 C6 114.11(11) . . ?
C24 C31 H31A 108.7 . . ?
C24 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C3 C2 H2 119.1 . . ?
C17 C2 C3 121.76(13) . . ?
C17 C2 H2 119.1 . . ?
C24 C33 H33 119.4 . . ?
C29 C33 C24 121.21(13) . . ?
C29 C33 H33 119.4 . . ?
C46 C17 C35 121.56(13) . . ?
C2 C17 C46 118.05(13) . . ?
C2 C17 C35 120.37(13) . . ?
C27 C35 C17 114.15(11) . . ?
C27 C35 H35A 108.7 . . ?
C27 C35 H35B 108.7 . . ?
C17 C35 H35A 108.7 . . ?
C17 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C38 C9 H9A 108.9 . . ?
C38 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C37 C9 C38 113.26(12) . . ?
C37 C9 H9A 108.9 . . ?
C37 C9 H9B 108.9 . . ?
C9 C37 H37 117.8 . . ?
C19 C37 C9 124.31(14) . . ?
C19 C37 H37 117.8 . . ?
C15 C19 H19 118.3 . . ?
C37 C19 C15 123.46(14) . . ?
C37 C19 H19 118.3 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O4 C1 C4 C30 -179.65(11) . . . . ?
O4 C1 C4 C44 7.69(17) . . . . ?
O4 C1 C34 C10 -177.00(12) . . . . ?
O6 C12 C30 C4 -177.13(12) . . . . ?
O8 C40 C7 C27 176.36(12) . . . . ?
O10 C18 C36 C6 165.52(13) . . . . ?
O5 C14 C16 C20 178.60(12) . . . . ?
O5 C14 C16 C44 -4.01(18) . . . . ?
O5 C14 C32 C22 179.51(13) . . . . ?
O3 C3 C2 C17 -179.07(13) . . . . ?
O7 C29 C33 C24 178.86(13) . . . . ?
O2 C46 C25 C26 -179.85(12) . . . . ?
O2 C46 C17 C2 178.75(12) . . . . ?
O2 C46 C17 C35 -3.15(19) . . . . ?
C1 C4 C30 C12 -3.14(19) . . . . ?
C1 C4 C44 C16 78.82(15) . . . . ?
C4 C1 C34 C10 0.73(19) . . . . ?
C8 C18 C36 C6 -15.66(19) . . . . ?
C8 C38 C42 O9 -142.63(14) . . . . ?
C8 C38 C42 C6 41.00(16) . . . . ?
C8 C38 C9 C37 37.58(17) . . . . ?
C8 C15 C19 C37 -17.4(2) . . . . ?
C10 C12 C30 C4 0.6(2) . . . . ?
C12 C10 C34 C1 -3.26(19) . . . . ?
C12 C10 C47 C26 93.97(15) . . . . ?
C14 C16 C20 C28 2.5(2) . . . . ?
C14 C16 C44 C4 -179.22(12) . . . . ?
C16 C14 C32 C22 1.4(2) . . . . ?
C16 C20 C28 O1 177.85(12) . . . . ?
C16 C20 C28 C22 -0.1(2) . . . . ?
C18 C8 C38 C42 -54.09(14) . . . . ?
C18 C8 C38 C9 66.17(13) . . . . ?
C18 C8 C13 C22 -58.02(14) . . . . ?
C18 C8 C15 C19 -74.68(15) . . . . ?
C20 C16 C44 C4 -1.92(18) . . . . ?
C24 C40 C7 C27 -3.0(2) . . . . ?
C26 C3 C2 C17 2.1(2) . . . . ?
C28 C22 C32 C14 1.01(19) . . . . ?
C28 C22 C13 C8 90.40(15) . . . . ?
C30 C4 C44 C16 -93.67(15) . . . . ?
C32 C14 C16 C20 -3.16(19) . . . . ?
C32 C14 C16 C44 174.23(12) . . . . ?
C32 C22 C28 O1 -179.73(12) . . . . ?
C32 C22 C28 C20 -1.70(19) . . . . ?
C32 C22 C13 C8 -91.50(15) . . . . ?
C34 C1 C4 C30 2.45(18) . . . . ?
C34 C1 C4 C44 -170.20(12) . . . . ?
C34 C10 C12 O6 -179.53(12) . . . . ?
C34 C10 C12 C30 2.57(19) . . . . ?
C34 C10 C47 C26 -78.25(15) . . . . ?
C36 C6 C42 O9 171.94(14) . . . . ?
C36 C6 C42 C38 -11.65(18) . . . . ?
C36 C6 C31 C24 -25.31(19) . . . . ?
C38 C8 C18 O10 -138.82(13) . . . . ?
C38 C8 C18 C36 42.39(14) . . . . ?
C38 C8 C13 C22 -174.61(11) . . . . ?
C38 C8 C15 C19 44.84(16) . . . . ?
C38 C9 C37 C19 -9.3(2) . . . . ?
C40 C24 C31 C6 73.96(16) . . . . ?
C40 C24 C33 C29 -2.6(2) . . . . ?
C42 C6 C36 C18 -1.71(19) . . . . ?
C42 C6 C31 C24 154.32(12) . . . . ?
C42 C38 C9 C37 161.12(13) . . . . ?
C44 C4 C30 C12 169.61(12) . . . . ?
C44 C16 C20 C28 -174.88(12) . . . . ?
C46 C17 C35 C27 84.93(17) . . . . ?
C47 C10 C12 O6 8.13(18) . . . . ?
C47 C10 C12 C30 -169.77(12) . . . . ?
C47 C10 C34 C1 169.20(12) . . . . ?
C47 C26 C3 O3 1.48(19) . . . . ?
C47 C26 C3 C2 -179.60(12) . . . . ?
C47 C26 C25 C46 177.69(12) . . . . ?
C3 C26 C47 C10 95.00(14) . . . . ?
C3 C26 C25 C46 1.1(2) . . . . ?
C3 C2 C17 C46 0.9(2) . . . . ?
C3 C2 C17 C35 -177.24(13) . . . . ?
C25 C26 C47 C10 -81.45(15) . . . . ?
C25 C26 C3 O3 178.01(12) . . . . ?
C25 C26 C3 C2 -3.06(19) . . . . ?
C25 C46 C17 C2 -2.8(2) . . . . ?
C25 C46 C17 C35 175.27(12) . . . . ?
C13 C8 C18 O10 104.02(14) . . . . ?
C13 C8 C18 C36 -74.77(14) . . . . ?
C13 C8 C38 C42 63.58(14) . . . . ?
C13 C8 C38 C9 -176.17(11) . . . . ?
C13 C8 C15 C19 164.36(12) . . . . ?
C13 C22 C28 O1 -1.57(18) . . . . ?
C13 C22 C28 C20 176.46(12) . . . . ?
C13 C22 C32 C14 -177.13(12) . . . . ?
C27 C29 C33 C24 -2.1(2) . . . . ?
C7 C27 C29 O7 -176.66(12) . . . . ?
C7 C27 C29 C33 4.2(2) . . . . ?
C7 C27 C35 C17 -99.03(16) . . . . ?
C29 C27 C7 C40 -1.7(2) . . . . ?
C29 C27 C35 C17 81.85(17) . . . . ?
C15 C8 C18 O10 -17.35(18) . . . . ?
C15 C8 C18 C36 163.86(11) . . . . ?
C15 C8 C38 C42 -176.04(11) . . . . ?
C15 C8 C38 C9 -55.78(14) . . . . ?
C15 C8 C13 C22 64.40(14) . . . . ?
C31 C6 C36 C18 177.92(12) . . . . ?
C31 C6 C42 O9 -7.72(19) . . . . ?
C31 C6 C42 C38 168.69(11) . . . . ?
C31 C24 C40 O8 8.21(18) . . . . ?
C31 C24 C40 C7 -172.34(12) . . . . ?
C31 C24 C33 C29 174.88(12) . . . . ?
C2 C17 C35 C27 -97.01(16) . . . . ?
C33 C24 C40 O8 -174.30(11) . . . . ?
C33 C24 C40 C7 5.16(19) . . . . ?
C33 C24 C31 C6 -103.48(14) . . . . ?
C17 C46 C25 C26 1.8(2) . . . . ?
C35 C27 C7 C40 179.16(12) . . . . ?
C35 C27 C29 O7 2.49(19) . . . . ?
C35 C27 C29 C33 -176.63(12) . . . . ?
C9 C38 C42 O9 94.03(16) . . . . ?
C9 C38 C42 C6 -82.35(14) . . . . ?
C9 C37 C19 C15 -1.2(3) . . . . ?
C39 O6 C12 C10 -174.00(13) . . . . ?
C39 O6 C12 C30 3.8(2) . . . . ?
C5 O4 C1 C4 -174.10(13) . . . . ?
C5 O4 C1 C34 3.72(19) . . . . ?
C41 O5 C14 C16 -175.33(14) . . . . ?
C41 O5 C14 C32 6.5(2) . . . . ?
C21 O8 C40 C24 -167.69(14) . . . . ?
C21 O8 C40 C7 12.9(2) . . . . ?
C43 O1 C28 C20 11.9(2) . . . . ?
C43 O1 C28 C22 -170.13(14) . . . . ?
C11 O2 C46 C25 16.9(2) . . . . ?
C11 O2 C46 C17 -164.73(15) . . . . ?
C45 O7 C29 C27 176.86(16) . . . . ?
C45 O7 C29 C33 -4.1(2) . . . . ?
C23 O3 C3 C26 -172.74(17) . . . . ?
C23 O3 C3 C2 8.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.107
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_p6da-acn_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2223643'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H80 O12'
_chemical_formula_sum            'C66 H80 O12'
_chemical_formula_weight         1065.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.0203(6)
_cell_length_b                   26.7025(14)
_cell_length_c                   27.979(2)
_cell_angle_alpha                75.127(6)
_cell_angle_beta                 85.524(7)
_cell_angle_gamma                89.818(5)
_cell_volume                     5772.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      47.1500
_cell_measurement_theta_min      1.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_av_unetI/netI     0.2459
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37107
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.434
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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     14.00  86.00   0.50    7.00    --   51.36-112.00-108.00  144
  2  ω    -89.00 -14.00   0.50    7.00    --  -54.64 112.00 -15.00  150
  3  ω     10.00  45.00   0.50    7.00    --   51.36 -38.00 -60.00   70
  4  ω     27.00  94.00   0.50    7.00    --   51.36-125.00  30.00  134
  5  ω     33.00  99.00   0.50    7.00    --   51.36-132.00 163.09  132
  6  ω     52.00  94.00   0.50    7.00    --   51.36-125.00-180.00   84
  7  ω     46.00  94.00   0.50    7.00    --   51.36-125.00   0.00   96
  8  ω    -19.00  62.00   0.50    7.00    --   51.36 -57.00 -90.00  162
  9  ω    -19.00  28.00   0.50    7.00    --   51.36 -19.00 -30.00   94
 10  ω     24.00  90.00   0.50    7.00    --   51.36-125.00-120.00  132
 11  ω    -13.00  20.00   0.50    7.00    --   51.36 -19.00 120.00   66
 12  ω     50.00  75.00   0.50    7.00    --   51.36-125.00  90.00   50
 13  ω    -95.00 -51.00   0.50    7.00    --  -54.64 125.00   0.00   88
 14  ω    -23.00  17.00   0.50    7.00    --  -54.64  19.00   0.00   80
 15  ω    -40.00  17.00   0.50    7.00    --  -54.64  57.00 -90.00  114
 16  ω    -22.00   5.00   0.50    7.00    --  -54.64  19.00  60.00   54
 17  ω   -126.00 -50.00   0.50    7.00    --  -54.64 -19.00  30.00  152
 18  ω    -63.00 -13.00   0.50    7.00    --  -54.64  57.00 150.00  100
 19  ω    -42.00 -17.00   0.50    7.00    --  -54.64 125.00   0.00   50
 20  ω    -39.00 -14.00   0.50    7.00    --  -54.64  38.00  90.00   50
 21  ω   -121.00 -77.00   0.50    7.00    --  -54.64-125.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286544000
_diffrn_orient_matrix_UB_12      -0.0572547000
_diffrn_orient_matrix_UB_13      0.0260523000
_diffrn_orient_matrix_UB_21      -0.0102089000
_diffrn_orient_matrix_UB_22      -0.0143859000
_diffrn_orient_matrix_UB_23      -0.0496191000
_diffrn_orient_matrix_UB_31      0.1902847000
_diffrn_orient_matrix_UB_32      0.0089075000
_diffrn_orient_matrix_UB_33      -0.0112103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4373
_reflns_number_total             11927
_reflns_odcompleteness_completeness 60.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         11927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2707
_refine_ls_R_factor_gt           0.1142
_refine_ls_restrained_S_all      0.994
_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)+(0.1837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.3689
_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 Ternary CH refined with riding coordinates:
 C21(H21), C115(H115)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B), C45(H45A,H45B), C56(H56A,H56B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C85(H85A,H85B), C89(H89A,H89B), C91(H91A,
 H91B), C94(H94A,H94B), C97(H97A,H97B), C99(H99A,H99B), C102(H10D,H10E),
 C104(H10J,H10K), C105(H10F,H10G), C107(H10H,H10I), C108(H10L,H10M), C110(H11A,
 H11B), C112(H11F,H11G), C114(H11N,H11O), C116(H11P,H11Q), C120(H12J,H12K),
 C122(H12A,H12B), C123(H12O,H12P), C127(H12F,H12G), C128(H12H,H12I)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C11(H11), C12(H12), C14(H14), C17(H17), C30(H30),
 C32(H32), C34(H34), C39(H39), C42(H42), C46(H46), C47(H47), C50(H50), C54(H54),
  C57(H57), C66(H66), C78(H78), C79(H79), C87(H87), C90(H90), C101(H101),
 C109(H109), C126(H126), C129(H129)
2.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C83(H83A,H83B,
 H83C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C98(H98A,
 H98B,H98C), C100(H10A,H10B,H10C), C111(H11C,H11D,H11E), C113(H11K,H11L,H11M),
 C117(H11R,H11S,H11T), C118(H11H,H11I,H11J), C119(H11U,H11V,H11W), C121(H12L,
 H12M,H12N), C124(H12C,H12D,H12E), C125(H12Q,H12R,H12S), C130(H13A,H13B,H13C),
 C131(H13G,H13H,H13I), C132(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1216(12) 0.7427(3) 0.2388(4) 0.062(3) Uani 1 1 d . . . . .
O2 O -0.3862(11) 0.8983(3) 0.2398(4) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.5160(11) 0.3006(3) 0.3966(4) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.2544(12) 0.9693(3) 0.4672(4) 0.062(3) Uani 1 1 d . . . . .
O5 O 0.0775(12) 0.8468(3) 0.3803(4) 0.062(3) Uani 1 1 d . . . . .
O6 O -0.0955(11) 1.0614(3) 0.1534(4) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.3194(12) 1.0754(3) 0.1629(4) 0.073(3) Uani 1 1 d . . . . .
O8 O 0.4166(11) 0.6272(3) 0.1528(4) 0.074(3) Uani 1 1 d . . . . .
O9 O 0.0235(11) 1.2556(3) 0.3970(4) 0.072(3) Uani 1 1 d . . . . .
O10 O 0.7560(12) 0.5487(3) 0.4675(4) 0.065(3) Uani 1 1 d . . . . .
O11 O 0.5823(12) 0.7191(3) 0.3807(4) 0.067(3) Uani 1 1 d . . . . .
O12 O 0.6571(11) 0.8285(3) 0.1188(3) 0.067(3) Uani 1 1 d . . . . .
O13 O 0.3012(13) 1.2771(3) 0.1246(4) 0.073(3) Uani 1 1 d . . . . .
O14 O 0.0856(11) 1.2100(4) 0.0086(4) 0.071(3) Uani 1 1 d . . . . .
O15 O 0.8032(13) 0.4222(3) 0.1287(4) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.8252(12) 0.6017(3) 0.1642(4) 0.070(3) Uani 1 1 d . . . . .
O17 O 0.1160(13) 0.8747(3) 0.1194(4) 0.087(3) Uani 1 1 d . . . . .
O18 O 0.6709(13) 0.5111(3) 0.3305(4) 0.090(3) Uani 1 1 d . . . . .
O19 O 0.1467(14) 0.5826(3) 0.3858(4) 0.078(3) Uani 1 1 d . . . . .
O20 O 0.1683(14) 1.0806(3) 0.3312(4) 0.087(3) Uani 1 1 d . . . . .
O21 O -0.3531(14) 0.9810(3) 0.3853(4) 0.083(3) Uani 1 1 d . . . . .
O22 O 0.2401(13) 0.3873(3) 0.2582(4) 0.094(4) Uani 1 1 d . . . . .
O23 O -0.2449(13) 1.2435(3) 0.2640(4) 0.091(4) Uani 1 1 d . . . . .
O24 O 0.5992(15) 0.5580(4) 0.0071(5) 0.095(4) Uani 1 1 d . . . . .
C1 C 0.0009(16) 0.8579(4) 0.2968(7) 0.052(4) Uani 1 1 d . . . . .
H1 H 0.108885 0.847083 0.287572 0.062 Uiso 1 1 calc R . . . .
C2 C 0.4729(18) 0.7240(5) 0.3439(5) 0.048(3) Uani 1 1 d . . . . .
C3 C -0.2987(18) 0.8911(4) 0.3235(6) 0.061(4) Uani 1 1 d . . . . .
H3 H -0.404805 0.903214 0.332783 0.073 Uiso 1 1 calc R . . . .
C4 C -0.1849(17) 0.8795(4) 0.3598(6) 0.048(4) Uani 1 1 d . . . . .
C5 C -0.2727(19) 0.8868(4) 0.2749(6) 0.054(4) Uani 1 1 d . . . . .
C6 C 0.3873(18) 0.7602(5) 0.2588(6) 0.051(4) Uani 1 1 d . . . . .
C7 C 0.237(2) 0.7351(5) 0.2748(7) 0.065(4) Uani 1 1 d . . . . .
C8 C 0.5028(17) 0.7533(4) 0.2943(6) 0.056(4) Uani 1 1 d . . . . .
H8 H 0.609735 0.769489 0.284429 0.067 Uiso 1 1 calc R . . . .
C9 C -0.1126(17) 0.8697(4) 0.2605(6) 0.048(4) Uani 1 1 d . . . . .
C10 C 0.023(2) 1.2473(5) 0.1493(6) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.6688(17) 0.3802(5) 0.2093(6) 0.055(4) Uani 1 1 d . . . . .
H11 H 0.768075 0.361901 0.218362 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4275(15) 0.7072(5) 0.1781(5) 0.051(4) Uani 1 1 d . . . . .
H12 H 0.357160 0.692077 0.207156 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1130(15) 1.1889(5) 0.0944(6) 0.053(4) Uani 1 1 d . . . . .
C14 C 0.0203(18) 0.9272(5) 0.4412(5) 0.052(4) Uani 1 1 d . . . . .
H14 H 0.065596 0.893683 0.452439 0.062 Uiso 1 1 calc R . . . .
C15 C -0.0745(15) 0.8680(4) 0.2084(5) 0.051(4) Uani 1 1 d . . . . .
H15A H -0.173378 0.853451 0.197211 0.061 Uiso 1 1 calc R . . . .
H15B H 0.018935 0.843913 0.207141 0.061 Uiso 1 1 calc R . . . .
C16 C 0.667(2) 0.4136(5) 0.1620(6) 0.061(4) Uani 1 1 d . . . . .
C17 C -0.1146(17) 1.2413(4) 0.1834(7) 0.061(4) Uani 1 1 d . . . . .
H17 H -0.218633 1.230902 0.174670 0.073 Uiso 1 1 calc R . . . .
C18 C -0.031(2) 0.8607(5) 0.3442(6) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.2554(17) 1.1040(6) 0.1267(7) 0.067(5) Uani 1 1 d . . . . .
C20 C 0.2685(16) 1.0936(5) 0.0763(6) 0.059(4) Uani 1 1 d . . . . .
C21 C 0.2928(16) 1.1466(4) 0.0361(5) 0.056(4) Uani 1 1 d . . . . .
H21 H 0.287952 1.140773 0.002353 0.067 Uiso 1 1 calc R . . . .
C22 C -0.1334(19) 0.9324(5) 0.4191(5) 0.058(4) Uani 1 1 d . . . . .
C23 C 0.3184(19) 0.6978(5) 0.3592(6) 0.059(4) Uani 1 1 d . . . . .
C24 C 0.169(2) 1.2688(5) 0.1611(6) 0.057(4) Uani 1 1 d . . . . .
C25 C 0.4300(15) 0.7908(4) 0.2057(5) 0.051(4) Uani 1 1 d . . . . .
H25A H 0.522747 0.815364 0.205211 0.061 Uiso 1 1 calc R . . . .
H25B H 0.331770 0.811550 0.193915 0.061 Uiso 1 1 calc R . . . .
C26 C 0.4806(16) 0.7584(5) 0.1694(6) 0.060(4) Uani 1 1 d . . . . .
C27 C 0.3697(18) 0.6125(5) 0.4187(5) 0.055(4) Uani 1 1 d . . . . .
C28 C 0.6206(18) 0.5306(5) 0.0942(6) 0.060(4) Uani 1 1 d . . . . .
C29 C 0.537(2) 0.5187(5) 0.4288(6) 0.064(4) Uani 1 1 d . . . . .
C30 C 0.2024(19) 0.7042(5) 0.3234(7) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.096594 0.687090 0.332203 0.075 Uiso 1 1 calc R . . . .
C31 C 0.528(2) 0.3727(5) 0.2440(6) 0.060(4) Uani 1 1 d . . . . .
C32 C 0.3806(19) 0.4315(5) 0.1800(7) 0.068(4) Uani 1 1 d . . . . .
H32 H 0.278811 0.447613 0.169917 0.081 Uiso 1 1 calc R . . . .
C33 C 0.042(2) 1.2670(5) 0.2438(6) 0.061(4) Uani 1 1 d . . . . .
C34 C 0.1083(16) 1.1728(5) 0.3135(6) 0.067(4) Uani 1 1 d . . . . .
H34 H 0.123879 1.176581 0.278767 0.080 Uiso 1 1 calc R . . . .
C35 C -0.106(2) 1.2500(5) 0.2299(6) 0.062(4) Uani 1 1 d . . . . .
C36 C -0.0273(15) 0.9205(5) 0.1717(6) 0.063(4) Uani 1 1 d . . . . .
C37 C 0.386(2) 0.3973(6) 0.2281(7) 0.075(5) Uani 1 1 d . . . . .
C38 C 0.5816(16) 0.6971(5) 0.1039(5) 0.053(4) Uani 1 1 d . . . . .
C39 C -0.117(2) 1.0244(6) 0.4078(5) 0.066(4) Uani 1 1 d . . . . .
H39 H -0.163572 1.057471 0.395288 0.080 Uiso 1 1 calc R . . . .
C40 C 0.107(2) 0.9703(5) 0.4469(6) 0.063(4) Uani 1 1 d . . . . .
C41 C 0.6037(18) 0.4390(5) 0.3978(6) 0.068(4) Uani 1 1 d . . . . .
C42 C 0.5187(18) 0.6041(5) 0.4404(5) 0.056(4) Uani 1 1 d . . . . .
H42 H 0.564631 0.631130 0.452079 0.068 Uiso 1 1 calc R . . . .
C43 C 0.0630(17) 0.9217(5) 0.1267(5) 0.057(4) Uani 1 1 d . . . . .
C44 C 0.4749(17) 0.6774(5) 0.1453(6) 0.064(4) Uani 1 1 d . . . . .
C45 C 0.0201(17) 1.2352(5) 0.0987(6) 0.066(4) Uani 1 1 d . . . . .
H45A H -0.097708 1.230510 0.092207 0.080 Uiso 1 1 calc R . . . .
H45B H 0.067468 1.265362 0.072674 0.080 Uiso 1 1 calc R . . . .
C46 C 0.1755(18) 1.2769(5) 0.2072(7) 0.069(5) Uani 1 1 d . . . . .
H46 H 0.277055 1.290061 0.214969 0.083 Uiso 1 1 calc R . . . .
C47 C 0.6726(16) 0.5444(5) 0.1316(6) 0.060(4) Uani 1 1 d . . . . .
H47 H 0.652208 0.521450 0.163622 0.072 Uiso 1 1 calc R . . . .
C48 C -0.6167(17) 0.9396(5) 0.2013(6) 0.071(4) Uani 1 1 d . . . . .
H48A H -0.546315 0.964015 0.175577 0.106 Uiso 1 1 calc GR . . . .
H48B H -0.724529 0.955414 0.206749 0.106 Uiso 1 1 calc GR . . . .
H48C H -0.635225 0.907981 0.190545 0.106 Uiso 1 1 calc GR . . . .
C49 C 0.605(2) 0.5584(5) 0.4461(5) 0.063(4) Uani 1 1 d . . . . .
C50 C 0.6018(18) 1.1362(7) 0.0456(6) 0.078(5) Uani 1 1 d . . . . .
H50 H 0.712387 1.150212 0.039312 0.093 Uiso 1 1 calc R . . . .
C51 C -0.0405(17) 1.0135(5) 0.1460(6) 0.064(4) Uani 1 1 d . . . . .
C52 C 0.5474(17) 0.3552(5) 0.3826(7) 0.069(4) Uani 1 1 d . . . . .
C53 C 0.5572(16) 0.3754(5) 0.3314(6) 0.060(4) Uani 1 1 d . . . . .
C54 C -0.0802(16) 0.9663(5) 0.1802(5) 0.062(4) Uani 1 1 d . . . . .
H54 H -0.145590 0.965994 0.210078 0.075 Uiso 1 1 calc R . . . .
C55 C 0.034(2) 1.0206(5) 0.4295(6) 0.065(4) Uani 1 1 d . . . . .
C56 C -0.2446(17) 1.0599(5) 0.1857(6) 0.078(5) Uani 1 1 d . . . . .
H56A H -0.223060 1.042594 0.220424 0.093 Uiso 1 1 calc R . . . .
H56B H -0.335152 1.040565 0.175723 0.093 Uiso 1 1 calc R . . . .
C57 C 0.384(2) 0.5251(6) 0.4083(5) 0.072(5) Uani 1 1 d . . . . .
H57 H 0.336794 0.497617 0.397697 0.086 Uiso 1 1 calc R . . . .
C58 C 0.0567(16) 1.2096(5) 0.3827(6) 0.059(4) Uani 1 1 d . . . . .
C59 C -0.2002(19) 0.9799(6) 0.4044(6) 0.062(4) Uani 1 1 d . . . . .
C60 C 0.5499(15) 0.8682(5) 0.0951(6) 0.065(4) Uani 1 1 d . . . . .
H60A H 0.445919 0.867713 0.116784 0.078 Uiso 1 1 calc R . . . .
H60B H 0.519076 0.861588 0.063666 0.078 Uiso 1 1 calc R . . . .
C61 C 0.1033(16) 1.0689(4) 0.0654(5) 0.066(4) Uani 1 1 d . . . . .
H61A H 0.010613 1.093169 0.066797 0.079 Uiso 1 1 calc R . . . .
H61B H 0.116367 1.064296 0.031321 0.079 Uiso 1 1 calc R . . . .
C62 C 0.6297(17) 0.6650(5) 0.0668(6) 0.077(5) Uani 1 1 d . . . . .
H62A H 0.646898 0.688920 0.033277 0.092 Uiso 1 1 calc R . . . .
H62B H 0.534250 0.641687 0.066529 0.092 Uiso 1 1 calc R . . . .
C63 C -0.0232(17) 0.7114(5) 0.2483(5) 0.065(4) Uani 1 1 d . . . . .
H63A H -0.099496 0.720580 0.274144 0.079 Uiso 1 1 calc R . . . .
H63B H 0.006081 0.674433 0.259996 0.079 Uiso 1 1 calc R . . . .
C64 C -0.2197(16) 0.8843(5) 0.4115(5) 0.061(4) Uani 1 1 d . . . . .
H64A H -0.179896 0.853048 0.434964 0.073 Uiso 1 1 calc R . . . .
H64B H -0.341888 0.886435 0.418784 0.073 Uiso 1 1 calc R . . . .
C65 C 0.1564(17) 1.1841(5) 0.0447(6) 0.061(4) Uani 1 1 d . . . . .
C66 C 0.1062(15) 0.9682(5) 0.0932(5) 0.060(4) Uani 1 1 d . . . . .
H66 H 0.171430 0.967914 0.063441 0.072 Uiso 1 1 calc R . . . .
C67 C 0.1384(17) 1.0664(5) 0.4325(5) 0.069(4) Uani 1 1 d . . . . .
H67A H 0.257448 1.057915 0.427077 0.082 Uiso 1 1 calc R . . . .
H67B H 0.121040 1.070298 0.466815 0.082 Uiso 1 1 calc R . . . .
C68 C 0.5345(19) 0.3420(5) 0.2962(6) 0.081(5) Uani 1 1 d . . . . .
H68A H 0.628081 0.317434 0.298159 0.097 Uiso 1 1 calc R . . . .
H68B H 0.429423 0.321389 0.306781 0.097 Uiso 1 1 calc R . . . .
C69 C -0.5317(16) 0.9262(5) 0.2484(6) 0.067(4) Uani 1 1 d . . . . .
H69A H -0.500683 0.958155 0.257645 0.081 Uiso 1 1 calc R . . . .
H69B H -0.606851 0.904752 0.275670 0.081 Uiso 1 1 calc R . . . .
C70 C 0.7629(18) 0.5944(5) 0.1273(6) 0.059(4) Uani 1 1 d . . . . .
C71 C 0.6379(17) 0.4708(5) 0.4312(5) 0.064(4) Uani 1 1 d . . . . .
H71A H 0.757421 0.481461 0.424975 0.077 Uiso 1 1 calc R . . . .
H71B H 0.622245 0.448626 0.465590 0.077 Uiso 1 1 calc R . . . .
C72 C -0.0226(17) 1.3068(4) 0.4538(6) 0.075(5) Uani 1 1 d . . . . .
H72A H -0.114599 1.323500 0.434916 0.112 Uiso 1 1 calc GR . . . .
H72B H 0.081348 1.326609 0.441312 0.112 Uiso 1 1 calc GR . . . .
H72C H -0.047241 1.305514 0.488948 0.112 Uiso 1 1 calc GR . . . .
C73 C 0.5861(17) 0.7780(5) 0.1266(6) 0.066(4) Uani 1 1 d . . . . .
C74 C 0.4634(17) 1.1722(5) 0.0395(5) 0.063(4) Uani 1 1 d . . . . .
H74A H 0.488955 1.200363 0.008971 0.075 Uiso 1 1 calc R . . . .
H74B H 0.453871 1.188101 0.067902 0.075 Uiso 1 1 calc R . . . .
C75 C 0.054(2) 1.2701(5) 0.2954(6) 0.075(5) Uani 1 1 d . . . . .
H75A H -0.045815 1.287609 0.305944 0.090 Uiso 1 1 calc R . . . .
H75B H 0.153732 1.291407 0.296687 0.090 Uiso 1 1 calc R . . . .
C76 C 0.2712(18) 0.6112(4) 0.1841(6) 0.077(5) Uani 1 1 d . . . . .
H76A H 0.179605 0.635540 0.173703 0.092 Uiso 1 1 calc R . . . .
H76B H 0.291752 0.610588 0.218694 0.092 Uiso 1 1 calc R . . . .
C77 C 0.1264(18) 1.1240(5) 0.3461(7) 0.078(5) Uani 1 1 d . . . . .
C78 C 0.1610(15) 1.1506(5) 0.1320(6) 0.066(5) Uani 1 1 d . . . . .
H78 H 0.132180 1.153518 0.164754 0.079 Uiso 1 1 calc R . . . .
C79 C 0.5995(16) 0.4296(5) 0.3134(6) 0.071(4) Uani 1 1 d . . . . .
H79 H 0.612386 0.445564 0.278842 0.085 Uiso 1 1 calc R . . . .
C80 C -0.2938(16) 1.1156(5) 0.1812(6) 0.078(5) Uani 1 1 d . . . . .
H80A H -0.301896 1.133299 0.146183 0.116 Uiso 1 1 calc GR . . . .
H80B H -0.208988 1.133111 0.194810 0.116 Uiso 1 1 calc GR . . . .
H80C H -0.402254 1.116372 0.199701 0.116 Uiso 1 1 calc GR . . . .
C81 C 0.0565(17) 1.0167(5) 0.1016(6) 0.067(4) Uani 1 1 d . . . . .
C82 C 0.0673(16) 1.2166(4) 0.3315(6) 0.064(4) Uani 1 1 d . . . . .
C83 C 0.8143(17) 0.7400(5) 0.4174(6) 0.076(5) Uani 1 1 d . . . . .
H83A H 0.936356 0.743453 0.411738 0.114 Uiso 1 1 calc GR . . . .
H83B H 0.784281 0.705987 0.439844 0.114 Uiso 1 1 calc GR . . . .
H83C H 0.770914 0.767292 0.432322 0.114 Uiso 1 1 calc GR . . . .
C84 C 0.7897(17) 0.6313(5) 0.0768(6) 0.062(4) Uani 1 1 d . . . . .
C85 C -0.0029(18) 1.2515(5) 0.4479(6) 0.070(4) Uani 1 1 d . . . . .
H85A H 0.093452 1.234758 0.465318 0.084 Uiso 1 1 calc R . . . .
H85B H -0.104962 1.230476 0.461926 0.084 Uiso 1 1 calc R . . . .
C86 C 0.1078(19) 1.1184(5) 0.3973(7) 0.072(5) Uani 1 1 d . . . . .
C87 C 0.6352(18) 0.7483(5) 0.0968(5) 0.065(4) Uani 1 1 d . . . . .
H87 H 0.711524 0.762883 0.069051 0.078 Uiso 1 1 calc R . . . .
C88 C 0.299(2) 0.5719(6) 0.4032(6) 0.067(4) Uani 1 1 d . . . . .
C89 C 0.9500(18) 0.3918(5) 0.1409(5) 0.069(4) Uani 1 1 d . . . . .
H89A H 0.920038 0.354413 0.151109 0.083 Uiso 1 1 calc R . . . .
H89B H 1.001546 0.401009 0.168618 0.083 Uiso 1 1 calc R . . . .
C90 C 0.5658(16) 0.3850(5) 0.4139(5) 0.062(4) Uani 1 1 d . . . . .
H90 H 0.552970 0.369233 0.448555 0.074 Uiso 1 1 calc R . . . .
C91 C 0.2852(15) 0.6652(5) 0.4120(5) 0.061(4) Uani 1 1 d . . . . .
H91A H 0.163075 0.659826 0.420051 0.074 Uiso 1 1 calc R . . . .
H91B H 0.328432 0.683605 0.435081 0.074 Uiso 1 1 calc R . . . .
C92 C 1.0683(19) 0.4034(6) 0.0959(6) 0.093(5) Uani 1 1 d . . . . .
H92A H 1.013139 0.396408 0.068143 0.140 Uiso 1 1 calc GR . . . .
H92B H 1.166567 0.381447 0.102101 0.140 Uiso 1 1 calc GR . . . .
H92C H 1.103354 0.439915 0.087600 0.140 Uiso 1 1 calc GR . . . .
C93 C 0.9813(16) 0.5668(5) 0.5092(6) 0.077(5) Uani 1 1 d . . . . .
H93A H 1.060160 0.558233 0.484021 0.116 Uiso 1 1 calc GR . . . .
H93B H 0.955423 0.535567 0.536193 0.116 Uiso 1 1 calc GR . . . .
H93C H 1.031428 0.593300 0.522427 0.116 Uiso 1 1 calc GR . . . .
C94 C 0.2331(18) 0.8244(5) 0.3688(6) 0.075(5) Uani 1 1 d . . . . .
H94A H 0.306016 0.850667 0.344960 0.091 Uiso 1 1 calc R . . . .
H94B H 0.213712 0.795290 0.353996 0.091 Uiso 1 1 calc R . . . .
C95 C 0.1416(18) 0.8079(5) 0.0787(6) 0.079(5) Uani 1 1 d . . . . .
H95A H 0.215980 0.805675 0.049811 0.118 Uiso 1 1 calc GR . . . .
H95B H 0.038037 0.788220 0.079399 0.118 Uiso 1 1 calc GR . . . .
H95C H 0.197175 0.793305 0.109071 0.118 Uiso 1 1 calc GR . . . .
C96 C 0.668(2) 0.5629(6) 0.0423(7) 0.073(5) Uani 1 1 d . . . . .
C97 C 0.5283(18) 0.4784(5) 0.0966(6) 0.076(5) Uani 1 1 d . . . . .
H97A H 0.411829 0.485586 0.087835 0.092 Uiso 1 1 calc R . . . .
H97B H 0.584810 0.461925 0.071945 0.092 Uiso 1 1 calc R . . . .
C98 C 0.6344(17) 0.9205(4) 0.0845(5) 0.070(4) Uani 1 1 d . . . . .
H98A H 0.717870 0.924523 0.056204 0.105 Uiso 1 1 calc GR . . . .
H98B H 0.689645 0.923530 0.113700 0.105 Uiso 1 1 calc GR . . . .
H98C H 0.550815 0.947654 0.076670 0.105 Uiso 1 1 calc GR . . . .
C99 C 0.4151(16) 1.0586(5) 0.0690(6) 0.076(5) Uani 1 1 d . . . . .
H99A H 0.416448 1.029414 0.099072 0.091 Uiso 1 1 calc R . . . .
H99B H 0.395397 1.043881 0.040853 0.091 Uiso 1 1 calc R . . . .
C100 C -0.1065(17) 0.7207(5) 0.2000(6) 0.072(4) Uani 1 1 d . . . . .
H10A H -0.022078 0.731857 0.171967 0.108 Uiso 1 1 calc GR . . . .
H10B H -0.190469 0.747635 0.198692 0.108 Uiso 1 1 calc GR . . . .
H10C H -0.160939 0.688501 0.198060 0.108 Uiso 1 1 calc GR . . . .
C101 C 0.5829(19) 1.0849(6) 0.0593(7) 0.089(5) Uani 1 1 d . . . . .
H101 H 0.679935 1.064159 0.063077 0.107 Uiso 1 1 calc R . . . .
C102 C 0.4952(17) 0.2777(5) 0.4501(6) 0.075(5) Uani 1 1 d . . . . .
H10D H 0.395298 0.291369 0.465253 0.090 Uiso 1 1 calc R . . . .
H10E H 0.594928 0.284490 0.466361 0.090 Uiso 1 1 calc R . . . .
C103 C 0.6211(19) 0.4578(6) 0.3473(7) 0.080(5) Uani 1 1 d . . . . .
C104 C 0.4480(19) 1.3023(5) 0.1330(6) 0.084(5) Uani 1 1 d . . . . .
H10J H 0.505977 1.279155 0.159989 0.101 Uiso 1 1 calc R . . . .
H10K H 0.417637 1.334228 0.143235 0.101 Uiso 1 1 calc R . . . .
C105 C 0.9406(17) 0.6677(5) 0.0719(5) 0.072(5) Uani 1 1 d . . . . .
H10F H 0.920909 0.699708 0.046018 0.086 Uiso 1 1 calc R . . . .
H10G H 0.944434 0.677456 0.103598 0.086 Uiso 1 1 calc R . . . .
C106 C 0.526(2) 0.4415(5) 0.1475(6) 0.076(5) Uani 1 1 d . . . . .
C107 C 0.8211(17) 0.5872(5) 0.4859(7) 0.084(5) Uani 1 1 d . . . . .
H10H H 0.740015 0.595719 0.511061 0.101 Uiso 1 1 calc R . . . .
H10I H 0.845436 0.618962 0.458799 0.101 Uiso 1 1 calc R . . . .
C108 C 0.3245(18) 0.9195(5) 0.4875(7) 0.082(5) Uani 1 1 d . . . . .
H10L H 0.350399 0.901472 0.461077 0.098 Uiso 1 1 calc R . . . .
H10M H 0.244366 0.897740 0.513085 0.098 Uiso 1 1 calc R . . . .
C109 C 0.0730(16) 1.1613(5) 0.4159(6) 0.068(4) Uani 1 1 d . . . . .
H109 H 0.060543 1.157717 0.450693 0.082 Uiso 1 1 calc R . . . .
C110 C 0.6377(19) 0.5396(5) 0.2796(5) 0.077(5) Uani 1 1 d . . . . .
H11A H 0.526303 0.530137 0.271313 0.092 Uiso 1 1 calc R . . . .
H11B H 0.723961 0.532521 0.255004 0.092 Uiso 1 1 calc R . . . .
C111 C 0.4737(18) 0.2196(4) 0.4540(6) 0.086(5) Uani 1 1 d . . . . .
H11C H 0.563851 0.208498 0.433528 0.129 Uiso 1 1 calc GR . . . .
H11D H 0.365524 0.213271 0.442369 0.129 Uiso 1 1 calc GR . . . .
H11E H 0.477934 0.199928 0.488667 0.129 Uiso 1 1 calc GR . . . .
C112 C 0.7402(18) 0.7447(6) 0.3690(6) 0.072(4) Uani 1 1 d . . . . .
H11F H 0.727077 0.781655 0.351700 0.086 Uiso 1 1 calc R . . . .
H11G H 0.812930 0.728307 0.347358 0.086 Uiso 1 1 calc R . . . .
C113 C 0.3121(17) 0.8059(5) 0.4158(6) 0.072(4) Uani 1 1 d . . . . .
H11K H 0.410503 0.785530 0.410500 0.108 Uiso 1 1 calc GR . . . .
H11L H 0.232036 0.784150 0.440735 0.108 Uiso 1 1 calc GR . . . .
H11M H 0.346439 0.835613 0.427461 0.108 Uiso 1 1 calc GR . . . .
C114 C 0.136(2) 1.0790(5) 0.2822(6) 0.081(5) Uani 1 1 d . . . . .
H11N H 0.223945 1.098395 0.257876 0.097 Uiso 1 1 calc R . . . .
H11O H 0.026537 1.094798 0.273740 0.097 Uiso 1 1 calc R . . . .
C115 C 0.8141(19) 0.6021(5) 0.0376(6) 0.077(5) Uani 1 1 d . . . . .
H115 H 0.818839 0.627190 0.004093 0.092 Uiso 1 1 calc R . . . .
C116 C -0.3509(19) 1.1995(5) 0.2736(6) 0.082(5) Uani 1 1 d . . . . .
H11P H -0.285321 1.169031 0.270068 0.099 Uiso 1 1 calc R . . . .
H11Q H -0.437421 1.205317 0.249429 0.099 Uiso 1 1 calc R . . . .
C117 C 0.5590(17) 1.3154(5) 0.0871(6) 0.082(5) Uani 1 1 d . . . . .
H11R H 0.508912 1.342820 0.062298 0.122 Uiso 1 1 calc GR . . . .
H11S H 0.574364 1.284579 0.074387 0.122 Uiso 1 1 calc GR . . . .
H11T H 0.667679 1.327437 0.093963 0.122 Uiso 1 1 calc GR . . . .
C118 C 0.644(2) 0.5965(5) 0.2808(6) 0.097(6) Uani 1 1 d . . . . .
H11H H 0.650157 0.618627 0.246832 0.145 Uiso 1 1 calc GR . . . .
H11I H 0.743760 0.602787 0.296877 0.145 Uiso 1 1 calc GR . . . .
H11J H 0.543844 0.604452 0.299495 0.145 Uiso 1 1 calc GR . . . .
C119 C 0.4772(18) 0.9286(5) 0.5095(6) 0.072(5) Uani 1 1 d . . . . .
H11U H 0.551163 0.952688 0.484532 0.108 Uiso 1 1 calc GR . . . .
H11V H 0.534223 0.895654 0.521005 0.108 Uiso 1 1 calc GR . . . .
H11W H 0.448765 0.943433 0.537578 0.108 Uiso 1 1 calc GR . . . .
C120 C -0.440(2) 1.0279(7) 0.3655(7) 0.112(7) Uani 1 1 d . . . . .
H12J H -0.415543 1.053782 0.383950 0.135 Uiso 1 1 calc R . . . .
H12K H -0.561625 1.020870 0.369471 0.135 Uiso 1 1 calc R . . . .
C121 C -0.430(2) 1.1901(5) 0.3240(7) 0.119(8) Uani 1 1 d . . . . .
H12L H -0.524103 1.213657 0.324312 0.178 Uiso 1 1 calc GR . . . .
H12M H -0.348470 1.196170 0.346202 0.178 Uiso 1 1 calc GR . . . .
H12N H -0.471611 1.154165 0.335171 0.178 Uiso 1 1 calc GR . . . .
C122 C 0.057(2) 0.5481(7) 0.3653(8) 0.104(6) Uani 1 1 d . . . . .
H12A H -0.062705 0.556863 0.366181 0.125 Uiso 1 1 calc R . . . .
H12B H 0.067887 0.512231 0.385763 0.125 Uiso 1 1 calc R . . . .
C123 C 0.101(2) 0.8639(6) 0.0753(7) 0.098(6) Uani 1 1 d . . . . .
H12O H 0.178231 0.886661 0.049490 0.118 Uiso 1 1 calc R . . . .
H12P H -0.014512 0.870752 0.065555 0.118 Uiso 1 1 calc R . . . .
C124 C 0.2222(17) 0.5563(5) 0.1808(6) 0.087(5) Uani 1 1 d . . . . .
H12C H 0.199660 0.557496 0.146622 0.130 Uiso 1 1 calc GR . . . .
H12D H 0.121650 0.544087 0.202947 0.130 Uiso 1 1 calc GR . . . .
H12E H 0.314138 0.532651 0.190765 0.130 Uiso 1 1 calc GR . . . .
C125 C 0.133(2) 1.0226(5) 0.2811(7) 0.111(7) Uani 1 1 d . . . . .
H12Q H 0.092361 1.019632 0.249877 0.166 Uiso 1 1 calc GR . . . .
H12R H 0.059465 1.002664 0.309022 0.166 Uiso 1 1 calc GR . . . .
H12S H 0.246901 1.009020 0.283806 0.166 Uiso 1 1 calc GR . . . .
C126 C 1.118(2) 0.6044(7) 0.0460(7) 0.104(6) Uani 1 1 d . . . . .
H126 H 1.226642 0.593581 0.037821 0.124 Uiso 1 1 calc R . . . .
C127 C 0.9775(19) 0.5697(6) 0.0422(6) 0.083(5) Uani 1 1 d . . . . .
H12F H 0.965208 0.540112 0.072117 0.100 Uiso 1 1 calc R . . . .
H12G H 0.999792 0.555847 0.012780 0.100 Uiso 1 1 calc R . . . .
C128 C 0.1519(19) 0.4262(6) 0.2728(7) 0.090(5) Uani 1 1 d . . . . .
H12H H 0.074091 0.441459 0.247411 0.109 Uiso 1 1 calc R . . . .
H12I H 0.231340 0.453844 0.274569 0.109 Uiso 1 1 calc R . . . .
C129 C 1.109(2) 0.6481(7) 0.0593(8) 0.110(7) Uani 1 1 d . . . . .
H129 H 1.208139 0.666852 0.060976 0.132 Uiso 1 1 calc R . . . .
C130 C 0.119(3) 0.5510(6) 0.3152(8) 0.125(7) Uani 1 1 d . . . . .
H13A H 0.127598 0.587403 0.296242 0.188 Uiso 1 1 calc GR . . . .
H13B H 0.041251 0.532390 0.300182 0.188 Uiso 1 1 calc GR . . . .
H13C H 0.229118 0.535256 0.314951 0.188 Uiso 1 1 calc GR . . . .
C131 C -0.386(3) 1.0480(7) 0.3139(9) 0.151(9) Uani 1 1 d . . . . .
H13G H -0.381844 1.019624 0.297546 0.226 Uiso 1 1 calc GR . . . .
H13H H -0.275282 1.064178 0.310687 0.226 Uiso 1 1 calc GR . . . .
H13I H -0.466089 1.073833 0.298382 0.226 Uiso 1 1 calc GR . . . .
C132 C 0.054(2) 0.4074(6) 0.3222(7) 0.114(7) Uani 1 1 d . . . . .
H13D H -0.009432 0.375912 0.322837 0.171 Uiso 1 1 calc GR . . . .
H13E H -0.023562 0.434303 0.327472 0.171 Uiso 1 1 calc GR . . . .
H13F H 0.130925 0.399799 0.348604 0.171 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 C7 1.398(17) . ?
O1 C63 1.401(14) . ?
O2 C5 1.366(16) . ?
O2 C69 1.421(13) . ?
O3 C52 1.427(15) . ?
O3 C102 1.460(16) . ?
O4 C40 1.350(16) . ?
O4 C108 1.437(14) . ?
O5 C18 1.364(15) . ?
O5 C94 1.431(15) . ?
O6 C51 1.412(14) . ?
O6 C56 1.437(14) . ?
O7 C19 1.247(18) . ?
O8 C44 1.382(14) . ?
O8 C76 1.401(14) . ?
O9 C58 1.404(14) . ?
O9 C85 1.399(16) . ?
O10 C49 1.387(16) . ?
O10 C107 1.383(15) . ?
O11 C2 1.385(15) . ?
O11 C112 1.416(14) . ?
O12 C60 1.423(14) . ?
O12 C73 1.421(14) . ?
O13 C24 1.387(15) . ?
O13 C104 1.422(16) . ?
O14 C65 1.245(16) . ?
O15 C16 1.362(14) . ?
O15 C89 1.441(15) . ?
O16 C70 1.240(16) . ?
O17 C43 1.383(14) . ?
O17 C123 1.351(18) . ?
O18 C103 1.426(16) . ?
O18 C110 1.477(16) . ?
O19 C88 1.357(16) . ?
O19 C122 1.423(18) . ?
O20 C77 1.360(15) . ?
O20 C114 1.426(17) . ?
O21 C59 1.373(16) . ?
O21 C120 1.432(17) . ?
O22 C37 1.374(15) . ?
O22 C128 1.383(14) . ?
O23 C35 1.389(15) . ?
O23 C116 1.408(15) . ?
O24 C96 1.199(17) . ?
C1 H1 0.9500 . ?
C1 C9 1.391(18) . ?
C1 C18 1.353(18) . ?
C2 C8 1.410(18) . ?
C2 C23 1.406(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(19) . ?
C3 C5 1.394(18) . ?
C4 C18 1.410(18) . ?
C4 C64 1.488(18) . ?
C5 C9 1.424(17) . ?
C6 C7 1.367(17) . ?
C6 C8 1.387(18) . ?
C6 C25 1.514(18) . ?
C7 C30 1.404(19) . ?
C8 H8 0.9500 . ?
C9 C15 1.479(17) . ?
C10 C17 1.386(17) . ?
C10 C24 1.407(18) . ?
C10 C45 1.533(19) . ?
C11 H11 0.9500 . ?
C11 C16 1.395(19) . ?
C11 C31 1.408(18) . ?
C12 H12 0.9500 . ?
C12 C26 1.390(16) . ?
C12 C44 1.392(17) . ?
C13 C45 1.467(17) . ?
C13 C65 1.447(19) . ?
C13 C78 1.345(18) . ?
C14 H14 0.9500 . ?
C14 C22 1.413(17) . ?
C14 C40 1.394(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C36 1.540(17) . ?
C16 C106 1.376(19) . ?
C17 H17 0.9500 . ?
C17 C35 1.384(19) . ?
C19 C20 1.50(2) . ?
C19 C78 1.488(18) . ?
C20 C21 1.568(17) . ?
C20 C61 1.567(17) . ?
C20 C99 1.532(16) . ?
C21 H21 1.0000 . ?
C21 C65 1.526(17) . ?
C21 C74 1.552(17) . ?
C22 C59 1.350(17) . ?
C22 C64 1.530(17) . ?
C23 C30 1.398(19) . ?
C23 C91 1.514(19) . ?
C24 C46 1.37(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.526(17) . ?
C26 C73 1.395(18) . ?
C27 C42 1.376(17) . ?
C27 C88 1.401(18) . ?
C27 C91 1.534(17) . ?
C28 C47 1.293(17) . ?
C28 C96 1.51(2) . ?
C28 C97 1.564(18) . ?
C29 C49 1.403(18) . ?
C29 C57 1.383(18) . ?
C29 C71 1.500(17) . ?
C30 H30 0.9500 . ?
C31 C37 1.362(19) . ?
C31 C68 1.484(19) . ?
C32 H32 0.9500 . ?
C32 C37 1.42(2) . ?
C32 C106 1.405(18) . ?
C33 C35 1.393(19) . ?
C33 C46 1.398(19) . ?
C33 C75 1.476(19) . ?
C34 H34 0.9500 . ?
C34 C77 1.400(19) . ?
C34 C82 1.414(17) . ?
C36 C43 1.395(18) . ?
C36 C54 1.365(16) . ?
C38 C44 1.373(17) . ?
C38 C62 1.532(18) . ?
C38 C87 1.397(17) . ?
C39 H39 0.9500 . ?
C39 C55 1.386(18) . ?
C39 C59 1.394(18) . ?
C40 C55 1.446(18) . ?
C41 C71 1.456(18) . ?
C41 C90 1.423(17) . ?
C41 C103 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C49 1.379(17) . ?
C43 C66 1.376(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C70 1.494(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C69 1.493(19) . ?
C50 H50 0.9500 . ?
C50 C74 1.458(17) . ?
C50 C101 1.330(18) . ?
C51 C54 1.394(17) . ?
C51 C81 1.396(18) . ?
C52 C53 1.391(19) . ?
C52 C90 1.343(18) . ?
C53 C68 1.509(18) . ?
C53 C79 1.436(17) . ?
C54 H54 0.9500 . ?
C55 C67 1.508(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C80 1.513(15) . ?
C57 H57 0.9500 . ?
C57 C88 1.401(19) . ?
C58 C82 1.392(18) . ?
C58 C109 1.396(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C98 1.505(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C81 1.527(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C84 1.566(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C100 1.518(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C81 1.424(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C86 1.515(18) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C84 1.501(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C85 1.533(15) . ?
C73 C87 1.328(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C82 1.534(18) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C124 1.545(16) . ?
C77 C86 1.40(2) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C103 1.375(19) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C112 1.496(19) . ?
C84 C105 1.528(17) . ?
C84 C115 1.503(19) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C109 1.395(17) . ?
C87 H87 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C92 1.483(17) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C107 1.522(18) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C113 1.472(19) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C123 1.511(17) . ?
C96 C115 1.55(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C106 1.51(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C101 1.493(17) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 C111 1.537(16) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C117 1.470(18) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C129 1.498(18) . ?
C107 H10H 0.9900 . ?
C107 H10I 0.9900 . ?
C108 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C108 C119 1.460(17) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C118 1.528(17) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C114 H11N 0.9900 . ?
C114 H11O 0.9900 . ?
C114 C125 1.513(17) . ?
C115 H115 1.0000 . ?
C115 C127 1.564(18) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C116 C121 1.46(2) . ?
C117 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C119 H11U 0.9800 . ?
C119 H11V 0.9800 . ?
C119 H11W 0.9800 . ?
C120 H12J 0.9900 . ?
C120 H12K 0.9900 . ?
C120 C131 1.44(2) . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C121 H12N 0.9800 . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C130 1.43(2) . ?
C123 H12O 0.9900 . ?
C123 H12P 0.9900 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C125 H12S 0.9800 . ?
C126 H126 0.9500 . ?
C126 C127 1.49(2) . ?
C126 C129 1.31(2) . ?
C127 H12F 0.9900 . ?
C127 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C128 H12I 0.9900 . ?
C128 C132 1.50(2) . ?
C129 H129 0.9500 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 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
C7 O1 C63 118.7(11) . . ?
C5 O2 C69 119.5(12) . . ?
C52 O3 C102 114.6(11) . . ?
C40 O4 C108 117.6(10) . . ?
C18 O5 C94 118.7(12) . . ?
C51 O6 C56 116.4(9) . . ?
C44 O8 C76 118.7(10) . . ?
C85 O9 C58 117.0(10) . . ?
C107 O10 C49 117.1(10) . . ?
C2 O11 C112 119.2(12) . . ?
C73 O12 C60 112.7(10) . . ?
C24 O13 C104 117.7(12) . . ?
C16 O15 C89 118.6(11) . . ?
C123 O17 C43 120.1(12) . . ?
C103 O18 C110 118.4(12) . . ?
C88 O19 C122 123.0(12) . . ?
C77 O20 C114 118.3(12) . . ?
C59 O21 C120 123.5(13) . . ?
C37 O22 C128 122.0(11) . . ?
C35 O23 C116 121.6(11) . . ?
C9 C1 H1 117.6 . . ?
C18 C1 H1 117.6 . . ?
C18 C1 C9 124.8(13) . . ?
O11 C2 C8 125.8(14) . . ?
O11 C2 C23 115.1(13) . . ?
C23 C2 C8 119.1(14) . . ?
C4 C3 H3 116.7 . . ?
C5 C3 H3 116.7 . . ?
C5 C3 C4 126.6(14) . . ?
C3 C4 C18 114.1(14) . . ?
C3 C4 C64 124.5(13) . . ?
C18 C4 C64 121.3(14) . . ?
O2 C5 C3 125.7(14) . . ?
O2 C5 C9 117.6(14) . . ?
C3 C5 C9 116.7(15) . . ?
C7 C6 C8 115.0(15) . . ?
C7 C6 C25 123.0(14) . . ?
C8 C6 C25 121.8(13) . . ?
O1 C7 C30 123.0(15) . . ?
C6 C7 O1 114.4(15) . . ?
C6 C7 C30 122.6(16) . . ?
C2 C8 H8 117.6 . . ?
C6 C8 C2 124.7(13) . . ?
C6 C8 H8 117.6 . . ?
C1 C9 C5 116.7(14) . . ?
C1 C9 C15 124.4(13) . . ?
C5 C9 C15 118.9(14) . . ?
C17 C10 C24 117.1(15) . . ?
C17 C10 C45 123.6(15) . . ?
C24 C10 C45 119.2(13) . . ?
C16 C11 H11 119.0 . . ?
C16 C11 C31 122.1(13) . . ?
C31 C11 H11 119.0 . . ?
C26 C12 H12 119.2 . . ?
C26 C12 C44 121.5(12) . . ?
C44 C12 H12 119.2 . . ?
C65 C13 C45 116.4(13) . . ?
C78 C13 C45 126.7(14) . . ?
C78 C13 C65 116.9(13) . . ?
C22 C14 H14 119.4 . . ?
C40 C14 H14 119.4 . . ?
C40 C14 C22 121.2(13) . . ?
C9 C15 H15A 108.5 . . ?
C9 C15 H15B 108.5 . . ?
C9 C15 C36 115.3(10) . . ?
H15A C15 H15B 107.5 . . ?
C36 C15 H15A 108.5 . . ?
C36 C15 H15B 108.5 . . ?
O15 C16 C11 122.5(15) . . ?
O15 C16 C106 116.5(14) . . ?
C106 C16 C11 121.0(13) . . ?
C10 C17 H17 118.8 . . ?
C35 C17 C10 122.4(14) . . ?
C35 C17 H17 118.8 . . ?
O5 C18 C4 114.5(15) . . ?
C1 C18 O5 124.7(15) . . ?
C1 C18 C4 120.8(14) . . ?
O7 C19 C20 122.4(13) . . ?
O7 C19 C78 120.7(16) . . ?
C78 C19 C20 116.9(16) . . ?
C19 C20 C21 108.5(12) . . ?
C19 C20 C61 112.0(11) . . ?
C19 C20 C99 112.8(13) . . ?
C61 C20 C21 105.6(11) . . ?
C99 C20 C21 108.7(11) . . ?
C99 C20 C61 108.9(11) . . ?
C20 C21 H21 109.6 . . ?
C65 C21 C20 110.2(11) . . ?
C65 C21 H21 109.6 . . ?
C65 C21 C74 107.3(10) . . ?
C74 C21 C20 110.5(11) . . ?
C74 C21 H21 109.6 . . ?
C14 C22 C64 119.4(11) . . ?
C59 C22 C14 119.4(14) . . ?
C59 C22 C64 121.3(15) . . ?
C2 C23 C91 120.0(14) . . ?
C30 C23 C2 116.3(14) . . ?
C30 C23 C91 123.7(14) . . ?
O13 C24 C10 115.3(15) . . ?
C46 C24 O13 125.4(16) . . ?
C46 C24 C10 119.2(13) . . ?
C6 C25 H25A 108.5 . . ?
C6 C25 H25B 108.5 . . ?
C6 C25 C26 115.2(10) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C12 C26 C25 121.5(13) . . ?
C12 C26 C73 116.4(13) . . ?
C73 C26 C25 122.1(12) . . ?
C42 C27 C88 118.2(13) . . ?
C42 C27 C91 119.9(13) . . ?
C88 C27 C91 121.9(15) . . ?
C47 C28 C96 119.6(14) . . ?
C47 C28 C97 125.8(14) . . ?
C96 C28 C97 114.1(14) . . ?
C49 C29 C71 118.0(15) . . ?
C57 C29 C49 120.0(13) . . ?
C57 C29 C71 121.9(13) . . ?
C7 C30 H30 118.9 . . ?
C23 C30 C7 122.2(15) . . ?
C23 C30 H30 118.9 . . ?
C11 C31 C68 122.6(14) . . ?
C37 C31 C11 116.5(14) . . ?
C37 C31 C68 120.8(15) . . ?
C37 C32 H32 120.2 . . ?
C106 C32 H32 120.2 . . ?
C106 C32 C37 119.7(15) . . ?
C35 C33 C46 115.5(15) . . ?
C35 C33 C75 120.1(15) . . ?
C46 C33 C75 124.3(16) . . ?
C77 C34 H34 119.4 . . ?
C77 C34 C82 121.2(15) . . ?
C82 C34 H34 119.4 . . ?
O23 C35 C33 117.2(16) . . ?
C17 C35 O23 121.8(16) . . ?
C17 C35 C33 121.0(13) . . ?
C43 C36 C15 119.5(11) . . ?
C54 C36 C15 122.0(13) . . ?
C54 C36 C43 118.3(12) . . ?
O22 C37 C32 118.0(16) . . ?
C31 C37 O22 119.5(17) . . ?
C31 C37 C32 122.4(14) . . ?
C44 C38 C62 121.3(12) . . ?
C44 C38 C87 115.7(13) . . ?
C87 C38 C62 123.0(12) . . ?
C55 C39 H39 119.9 . . ?
C55 C39 C59 120.2(14) . . ?
C59 C39 H39 119.9 . . ?
O4 C40 C14 125.7(12) . . ?
O4 C40 C55 116.4(14) . . ?
C14 C40 C55 117.9(16) . . ?
C90 C41 C71 123.7(15) . . ?
C103 C41 C71 122.3(13) . . ?
C103 C41 C90 113.8(14) . . ?
C27 C42 H42 118.4 . . ?
C27 C42 C49 123.2(14) . . ?
C49 C42 H42 118.4 . . ?
O17 C43 C36 116.9(12) . . ?
C66 C43 O17 122.4(12) . . ?
C66 C43 C36 120.6(11) . . ?
O8 C44 C12 121.6(12) . . ?
C38 C44 O8 117.2(13) . . ?
C38 C44 C12 121.2(12) . . ?
C10 C45 H45A 108.7 . . ?
C10 C45 H45B 108.7 . . ?
C13 C45 C10 114.2(12) . . ?
C13 C45 H45A 108.7 . . ?
C13 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C24 C46 C33 124.4(15) . . ?
C24 C46 H46 117.8 . . ?
C33 C46 H46 117.8 . . ?
C28 C47 H47 118.1 . . ?
C28 C47 C70 123.9(14) . . ?
C70 C47 H47 118.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C69 C48 H48A 109.5 . . ?
C69 C48 H48B 109.5 . . ?
C69 C48 H48C 109.5 . . ?
O10 C49 C29 116.9(13) . . ?
C42 C49 O10 124.8(14) . . ?
C42 C49 C29 118.3(16) . . ?
C74 C50 H50 117.9 . . ?
C101 C50 H50 117.9 . . ?
C101 C50 C74 124.2(14) . . ?
C54 C51 O6 122.7(13) . . ?
C54 C51 C81 122.1(12) . . ?
C81 C51 O6 115.2(12) . . ?
C53 C52 O3 112.1(13) . . ?
C90 C52 O3 125.6(15) . . ?
C90 C52 C53 122.3(13) . . ?
C52 C53 C68 122.2(13) . . ?
C52 C53 C79 116.2(14) . . ?
C79 C53 C68 121.5(15) . . ?
C36 C54 C51 121.4(13) . . ?
C36 C54 H54 119.3 . . ?
C51 C54 H54 119.3 . . ?
C39 C55 C40 119.4(14) . . ?
C39 C55 C67 124.4(14) . . ?
C40 C55 C67 116.0(16) . . ?
O6 C56 H56A 110.4 . . ?
O6 C56 H56B 110.4 . . ?
O6 C56 C80 106.6(10) . . ?
H56A C56 H56B 108.6 . . ?
C80 C56 H56A 110.4 . . ?
C80 C56 H56B 110.4 . . ?
C29 C57 H57 119.8 . . ?
C29 C57 C88 120.3(15) . . ?
C88 C57 H57 119.8 . . ?
C82 C58 O9 113.2(12) . . ?
C82 C58 C109 122.7(13) . . ?
C109 C58 O9 124.1(14) . . ?
O21 C59 C39 122.9(14) . . ?
C22 C59 O21 115.4(15) . . ?
C22 C59 C39 121.8(16) . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
O12 C60 C98 110.8(11) . . ?
H60A C60 H60B 108.1 . . ?
C98 C60 H60A 109.5 . . ?
C98 C60 H60B 109.5 . . ?
C20 C61 H61A 108.9 . . ?
C20 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C81 C61 C20 113.5(11) . . ?
C81 C61 H61A 108.9 . . ?
C81 C61 H61B 108.9 . . ?
C38 C62 H62A 108.3 . . ?
C38 C62 H62B 108.3 . . ?
C38 C62 C84 116.0(13) . . ?
H62A C62 H62B 107.4 . . ?
C84 C62 H62A 108.3 . . ?
C84 C62 H62B 108.3 . . ?
O1 C63 H63A 110.3 . . ?
O1 C63 H63B 110.3 . . ?
O1 C63 C100 107.1(11) . . ?
H63A C63 H63B 108.5 . . ?
C100 C63 H63A 110.3 . . ?
C100 C63 H63B 110.3 . . ?
C4 C64 C22 111.5(10) . . ?
C4 C64 H64A 109.3 . . ?
C4 C64 H64B 109.3 . . ?
C22 C64 H64A 109.3 . . ?
C22 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
O14 C65 C13 121.4(14) . . ?
O14 C65 C21 119.3(14) . . ?
C13 C65 C21 119.3(13) . . ?
C43 C66 H66 118.8 . . ?
C43 C66 C81 122.3(12) . . ?
C81 C66 H66 118.8 . . ?
C55 C67 H67A 107.9 . . ?
C55 C67 H67B 107.9 . . ?
C55 C67 C86 117.8(14) . . ?
H67A C67 H67B 107.2 . . ?
C86 C67 H67A 107.9 . . ?
C86 C67 H67B 107.9 . . ?
C31 C68 C53 112.7(12) . . ?
C31 C68 H68A 109.1 . . ?
C31 C68 H68B 109.1 . . ?
C53 C68 H68A 109.1 . . ?
C53 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
O2 C69 C48 107.0(12) . . ?
O2 C69 H69A 110.3 . . ?
O2 C69 H69B 110.3 . . ?
C48 C69 H69A 110.3 . . ?
C48 C69 H69B 110.3 . . ?
H69A C69 H69B 108.6 . . ?
O16 C70 C47 119.2(13) . . ?
O16 C70 C84 122.6(14) . . ?
C47 C70 C84 117.9(15) . . ?
C29 C71 H71A 107.8 . . ?
C29 C71 H71B 107.8 . . ?
C41 C71 C29 118.1(13) . . ?
C41 C71 H71A 107.8 . . ?
C41 C71 H71B 107.8 . . ?
H71A C71 H71B 107.1 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C85 C72 H72A 109.5 . . ?
C85 C72 H72B 109.5 . . ?
C85 C72 H72C 109.5 . . ?
C26 C73 O12 118.4(13) . . ?
C87 C73 O12 120.1(13) . . ?
C87 C73 C26 121.0(13) . . ?
C21 C74 H74A 108.8 . . ?
C21 C74 H74B 108.8 . . ?
C50 C74 C21 113.6(11) . . ?
C50 C74 H74A 108.8 . . ?
C50 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C33 C75 H75A 109.1 . . ?
C33 C75 H75B 109.1 . . ?
C33 C75 C82 112.3(11) . . ?
H75A C75 H75B 107.9 . . ?
C82 C75 H75A 109.1 . . ?
C82 C75 H75B 109.1 . . ?
O8 C76 H76A 110.1 . . ?
O8 C76 H76B 110.1 . . ?
O8 C76 C124 108.0(10) . . ?
H76A C76 H76B 108.4 . . ?
C124 C76 H76A 110.1 . . ?
C124 C76 H76B 110.1 . . ?
O20 C77 C34 124.0(16) . . ?
O20 C77 C86 116.2(14) . . ?
C86 C77 C34 119.7(13) . . ?
C13 C78 C19 125.6(15) . . ?
C13 C78 H78 117.2 . . ?
C19 C78 H78 117.2 . . ?
C53 C79 H79 120.6 . . ?
C103 C79 C53 118.8(15) . . ?
C103 C79 H79 120.6 . . ?
C56 C80 H80A 109.5 . . ?
C56 C80 H80B 109.5 . . ?
C56 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C51 C81 C61 121.3(12) . . ?
C51 C81 C66 115.1(12) . . ?
C66 C81 C61 123.6(13) . . ?
C34 C82 C75 120.5(14) . . ?
C58 C82 C34 117.1(13) . . ?
C58 C82 C75 122.1(12) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C112 C83 H83A 109.5 . . ?
C112 C83 H83B 109.5 . . ?
C112 C83 H83C 109.5 . . ?
C70 C84 C62 108.4(11) . . ?
C70 C84 C105 112.9(13) . . ?
C70 C84 C115 110.5(12) . . ?
C105 C84 C62 108.4(10) . . ?
C115 C84 C62 108.1(13) . . ?
C115 C84 C105 108.3(11) . . ?
O9 C85 C72 106.9(11) . . ?
O9 C85 H85A 110.3 . . ?
O9 C85 H85B 110.3 . . ?
C72 C85 H85A 110.3 . . ?
C72 C85 H85B 110.3 . . ?
H85A C85 H85B 108.6 . . ?
C77 C86 C67 119.8(13) . . ?
C109 C86 C67 119.8(15) . . ?
C109 C86 C77 120.2(13) . . ?
C38 C87 H87 118.0 . . ?
C73 C87 C38 124.0(14) . . ?
C73 C87 H87 118.0 . . ?
O19 C88 C27 113.6(14) . . ?
O19 C88 C57 126.4(15) . . ?
C57 C88 C27 119.9(16) . . ?
O15 C89 H89A 110.3 . . ?
O15 C89 H89B 110.3 . . ?
O15 C89 C92 107.2(12) . . ?
H89A C89 H89B 108.5 . . ?
C92 C89 H89A 110.3 . . ?
C92 C89 H89B 110.3 . . ?
C41 C90 H90 118.4 . . ?
C52 C90 C41 123.2(15) . . ?
C52 C90 H90 118.4 . . ?
C23 C91 C27 110.7(10) . . ?
C23 C91 H91A 109.5 . . ?
C23 C91 H91B 109.5 . . ?
C27 C91 H91A 109.5 . . ?
C27 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C107 C93 H93A 109.5 . . ?
C107 C93 H93B 109.5 . . ?
C107 C93 H93C 109.5 . . ?
O5 C94 H94A 110.3 . . ?
O5 C94 H94B 110.3 . . ?
O5 C94 C113 107.0(13) . . ?
H94A C94 H94B 108.6 . . ?
C113 C94 H94A 110.3 . . ?
C113 C94 H94B 110.3 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C123 C95 H95A 109.5 . . ?
C123 C95 H95B 109.5 . . ?
C123 C95 H95C 109.5 . . ?
O24 C96 C28 122.6(16) . . ?
O24 C96 C115 122.4(15) . . ?
C28 C96 C115 115.0(15) . . ?
C28 C97 H97A 109.3 . . ?
C28 C97 H97B 109.3 . . ?
H97A C97 H97B 107.9 . . ?
C106 C97 C28 111.7(13) . . ?
C106 C97 H97A 109.3 . . ?
C106 C97 H97B 109.3 . . ?
C60 C98 H98A 109.5 . . ?
C60 C98 H98B 109.5 . . ?
C60 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C20 C99 H99A 108.5 . . ?
C20 C99 H99B 108.5 . . ?
H99A C99 H99B 107.5 . . ?
C101 C99 C20 114.9(11) . . ?
C101 C99 H99A 108.5 . . ?
C101 C99 H99B 108.5 . . ?
C63 C100 H10A 109.5 . . ?
C63 C100 H10B 109.5 . . ?
C63 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C50 C101 C99 122.5(14) . . ?
C50 C101 H101 118.8 . . ?
C99 C101 H101 118.8 . . ?
O3 C102 H10D 111.1 . . ?
O3 C102 H10E 111.1 . . ?
O3 C102 C111 103.1(12) . . ?
H10D C102 H10E 109.1 . . ?
C111 C102 H10D 111.1 . . ?
C111 C102 H10E 111.1 . . ?
C41 C103 O18 114.5(14) . . ?
C41 C103 C79 125.6(14) . . ?
C79 C103 O18 119.9(16) . . ?
O13 C104 H10J 109.9 . . ?
O13 C104 H10K 109.9 . . ?
O13 C104 C117 109.0(14) . . ?
H10J C104 H10K 108.3 . . ?
C117 C104 H10J 109.9 . . ?
C117 C104 H10K 109.9 . . ?
C84 C105 H10F 107.9 . . ?
C84 C105 H10G 107.9 . . ?
H10F C105 H10G 107.2 . . ?
C129 C105 C84 117.7(12) . . ?
C129 C105 H10F 107.9 . . ?
C129 C105 H10G 107.9 . . ?
C16 C106 C32 117.9(15) . . ?
C16 C106 C97 120.0(14) . . ?
C32 C106 C97 121.9(16) . . ?
O10 C107 C93 107.3(11) . . ?
O10 C107 H10H 110.2 . . ?
O10 C107 H10I 110.2 . . ?
C93 C107 H10H 110.2 . . ?
C93 C107 H10I 110.2 . . ?
H10H C107 H10I 108.5 . . ?
O4 C108 H10L 110.3 . . ?
O4 C108 H10M 110.3 . . ?
O4 C108 C119 107.2(11) . . ?
H10L C108 H10M 108.5 . . ?
C119 C108 H10L 110.3 . . ?
C119 C108 H10M 110.3 . . ?
C58 C109 H109 120.5 . . ?
C86 C109 C58 118.9(14) . . ?
C86 C109 H109 120.5 . . ?
O18 C110 H11A 111.0 . . ?
O18 C110 H11B 111.0 . . ?
O18 C110 C118 103.8(12) . . ?
H11A C110 H11B 109.0 . . ?
C118 C110 H11A 111.0 . . ?
C118 C110 H11B 111.0 . . ?
C102 C111 H11C 109.5 . . ?
C102 C111 H11D 109.5 . . ?
C102 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O11 C112 C83 106.2(12) . . ?
O11 C112 H11F 110.5 . . ?
O11 C112 H11G 110.5 . . ?
C83 C112 H11F 110.5 . . ?
C83 C112 H11G 110.5 . . ?
H11F C112 H11G 108.7 . . ?
C94 C113 H11K 109.5 . . ?
C94 C113 H11L 109.5 . . ?
C94 C113 H11M 109.5 . . ?
H11K C113 H11L 109.5 . . ?
H11K C113 H11M 109.5 . . ?
H11L C113 H11M 109.5 . . ?
O20 C114 H11N 110.2 . . ?
O20 C114 H11O 110.2 . . ?
O20 C114 C125 107.4(13) . . ?
H11N C114 H11O 108.5 . . ?
C125 C114 H11N 110.2 . . ?
C125 C114 H11O 110.2 . . ?
C84 C115 C96 110.5(12) . . ?
C84 C115 H115 109.2 . . ?
C84 C115 C127 112.3(13) . . ?
C96 C115 H115 109.2 . . ?
C96 C115 C127 106.3(12) . . ?
C127 C115 H115 109.2 . . ?
O23 C116 H11P 109.9 . . ?
O23 C116 H11Q 109.9 . . ?
O23 C116 C121 109.0(14) . . ?
H11P C116 H11Q 108.3 . . ?
C121 C116 H11P 109.9 . . ?
C121 C116 H11Q 109.9 . . ?
C104 C117 H11R 109.5 . . ?
C104 C117 H11S 109.5 . . ?
C104 C117 H11T 109.5 . . ?
H11R C117 H11S 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
C110 C118 H11H 109.5 . . ?
C110 C118 H11I 109.5 . . ?
C110 C118 H11J 109.5 . . ?
H11H C118 H11I 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C108 C119 H11U 109.5 . . ?
C108 C119 H11V 109.5 . . ?
C108 C119 H11W 109.5 . . ?
H11U C119 H11V 109.5 . . ?
H11U C119 H11W 109.5 . . ?
H11V C119 H11W 109.5 . . ?
O21 C120 H12J 109.7 . . ?
O21 C120 H12K 109.7 . . ?
O21 C120 C131 109.7(14) . . ?
H12J C120 H12K 108.2 . . ?
C131 C120 H12J 109.7 . . ?
C131 C120 H12K 109.7 . . ?
C116 C121 H12L 109.5 . . ?
C116 C121 H12M 109.5 . . ?
C116 C121 H12N 109.5 . . ?
H12L C121 H12M 109.5 . . ?
H12L C121 H12N 109.5 . . ?
H12M C121 H12N 109.5 . . ?
O19 C122 H12A 109.3 . . ?
O19 C122 H12B 109.3 . . ?
O19 C122 C130 111.7(15) . . ?
H12A C122 H12B 107.9 . . ?
C130 C122 H12A 109.3 . . ?
C130 C122 H12B 109.3 . . ?
O17 C123 C95 110.3(14) . . ?
O17 C123 H12O 109.6 . . ?
O17 C123 H12P 109.6 . . ?
C95 C123 H12O 109.6 . . ?
C95 C123 H12P 109.6 . . ?
H12O C123 H12P 108.1 . . ?
C76 C124 H12C 109.5 . . ?
C76 C124 H12D 109.5 . . ?
C76 C124 H12E 109.5 . . ?
H12C C124 H12D 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C114 C125 H12Q 109.5 . . ?
C114 C125 H12R 109.5 . . ?
C114 C125 H12S 109.5 . . ?
H12Q C125 H12R 109.5 . . ?
H12Q C125 H12S 109.5 . . ?
H12R C125 H12S 109.5 . . ?
C127 C126 H126 116.0 . . ?
C129 C126 H126 116.0 . . ?
C129 C126 C127 128.1(16) . . ?
C115 C127 H12F 110.1 . . ?
C115 C127 H12G 110.1 . . ?
C126 C127 C115 107.9(13) . . ?
C126 C127 H12F 110.1 . . ?
C126 C127 H12G 110.1 . . ?
H12F C127 H12G 108.4 . . ?
O22 C128 H12H 109.0 . . ?
O22 C128 H12I 109.0 . . ?
O22 C128 C132 113.0(13) . . ?
H12H C128 H12I 107.8 . . ?
C132 C128 H12H 109.0 . . ?
C132 C128 H12I 109.0 . . ?
C105 C129 H129 120.7 . . ?
C126 C129 C105 118.6(17) . . ?
C126 C129 H129 120.7 . . ?
C122 C130 H13A 109.5 . . ?
C122 C130 H13B 109.5 . . ?
C122 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C120 C131 H13G 109.5 . . ?
C120 C131 H13H 109.5 . . ?
C120 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C128 C132 H13D 109.5 . . ?
C128 C132 H13E 109.5 . . ?
C128 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?

_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 1.605
_oxdiff_exptl_absorpt_empirical_full_min 0.625
