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

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

data_19pr010_qh124p1
_database_code_depnum_ccdc_archive 'CCDC 2031378'
loop_
_audit_author_name
_audit_author_address
'Piero Macchi'
;The University of Bern
Switzerland
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

_audit_creation_date             2019-03-18T17:30:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C112 H116 N4 O16'
_chemical_formula_weight         1774.08
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1281(2)
_cell_length_b                   27.1638(5)
_cell_length_c                   28.2117(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.472(2)
_cell_angle_gamma                90
_cell_volume                     4694.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8869
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      76.47

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.043
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1756
1 -1 0 0.0213
-1 1 0 0.0213
-1 -17 -2 0.0381
1 17 2 0.0381
0 0 1 0.1657


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.32761
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0835476
_diffrn_orient_matrix_ub_12      -0.0043885
_diffrn_orient_matrix_ub_13      -0.0508699
_diffrn_orient_matrix_ub_21      -0.2343967
_diffrn_orient_matrix_ub_22      0.0071384
_diffrn_orient_matrix_ub_23      -0.0198504
_diffrn_orient_matrix_ub_31      0.0362942
_diffrn_orient_matrix_ub_32      0.0560916
_diffrn_orient_matrix_ub_33      -0.0014555
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_number            36979
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         77.191
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.694
_reflns_Friedel_fraction_full    0.45
_reflns_Friedel_fraction_max     0.406
_reflns_Friedel_coverage         0.401
_reflns_number_total             13824
_reflns_number_gt                11416
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+0.3714P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13824
_refine_ls_number_parameters     1193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.137
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.31(19)
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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 0.7712(4) 0.55463(10) 0.57406(10) 0.0321(6) Uani 1 1 d . . . . .
O44 O -0.2251(5) 0.59117(10) 0.06745(10) 0.0329(6) Uani 1 1 d . . . . .
O22 O 1.1268(5) 0.39831(10) 0.40229(10) 0.0344(6) Uani 1 1 d . . . . .
O77 O 0.2543(5) 0.44472(11) 0.02702(10) 0.0339(6) Uani 1 1 d . . . . .
O121 O 1.6552(5) 0.57277(10) 0.69286(10) 0.0351(6) Uani 1 1 d . . . . .
O107 O 1.2541(5) 0.41290(11) 0.52207(10) 0.0346(6) Uani 1 1 d . . . . .
O55 O 0.1374(5) 0.42093(10) -0.09659(10) 0.0344(6) Uani 1 1 d . . . . .
O66 O -0.5052(5) 0.55644(10) 0.02728(11) 0.0370(7) Uani 1 1 d . . . . .
O132 O 0.9798(5) 0.44508(11) 0.56301(11) 0.0374(7) Uani 1 1 d . . . . .
O33 O 0.4824(4) 0.52395(10) 0.53365(11) 0.0358(7) Uani 1 1 d . . . . .
O24 O 1.3119(5) 0.46777(12) 0.41791(13) 0.0493(8) Uani 1 1 d . . . . .
O99 O -0.0115(5) 0.48113(11) 0.06761(11) 0.0385(7) Uani 1 1 d . . . . .
O57 O 0.3413(5) 0.48724(12) -0.07924(13) 0.0495(8) Uani 1 1 d . . . . .
N42 N -0.1890(5) 0.57897(11) -0.00952(12) 0.0291(7) Uani 1 1 d . . . . .
O88 O 0.6630(5) 0.61910(11) 0.18873(12) 0.0428(7) Uani 1 1 d . . . . .
N11 N 0.7911(5) 0.54956(12) 0.49607(12) 0.0294(7) Uani 1 1 d . . . . .
N75 N 0.3200(5) 0.46069(11) 0.10296(12) 0.0289(7) Uani 1 1 d . . . . .
O123 O 1.8448(5) 0.50337(11) 0.68212(13) 0.0475(8) Uani 1 1 d . . . . .
N109 N 1.3037(5) 0.42206(12) 0.59931(12) 0.0286(7) Uani 1 1 d . . . . .
O90 O 0.8616(6) 0.55018(14) 0.18668(15) 0.0582(10) Uani 1 1 d . . . . .
C100 C 1.5356(7) 0.34791(15) 0.60964(14) 0.0307(8) Uani 1 1 d . . . . .
C54 C 0.1669(7) 0.46718(15) -0.08065(14) 0.0336(9) Uani 1 1 d . . . . .
C78 C 0.5333(7) 0.38578(14) 0.01006(14) 0.0291(8) Uani 1 1 d . . . . .
C43 C -0.3185(7) 0.57343(13) 0.02763(14) 0.0294(8) Uani 1 1 d . . . . .
C21 C 1.1438(7) 0.44462(15) 0.41813(15) 0.0342(9) Uani 1 1 d . . . . .
C67 C 0.5514(7) 0.38709(14) 0.11579(14) 0.0301(8) Uani 1 1 d . . . . .
C7 C 1.0035(6) 0.57054(14) 0.50946(13) 0.0271(8) Uani 1 1 d . . . . .
H7 H 1.119988 0.547469 0.499011 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6673(6) 0.54083(13) 0.53378(14) 0.0288(8) Uani 1 1 d . . . . .
C108 C 1.1660(6) 0.42854(14) 0.56297(14) 0.0292(8) Uani 1 1 d . . . . .
C120 C 1.6752(7) 0.52547(15) 0.67989(14) 0.0318(8) Uani 1 1 d . . . . .
C87 C 0.6907(7) 0.57064(16) 0.18035(15) 0.0362(9) Uani 1 1 d . . . . .
C1 C 1.0460(6) 0.62069(14) 0.48833(13) 0.0275(8) Uani 1 1 d . . . . .
C76 C 0.1740(7) 0.46431(14) 0.06723(15) 0.0306(8) Uani 1 1 d . . . . .
C45 C 0.0522(6) 0.65156(13) 0.08389(13) 0.0278(8) Uani 1 1 d . . . . .
C34 C 0.0485(6) 0.65153(14) -0.02122(13) 0.0287(8) Uani 1 1 d . . . . .
C110 C 1.5073(6) 0.39810(13) 0.58610(14) 0.0284(8) Uani 1 1 d . . . . .
H110 H 1.632506 0.419612 0.596191 0.034 Uiso 1 1 calc R U . . .
C39 C -0.1190(7) 0.68597(14) -0.02735(15) 0.0327(9) Uani 1 1 d . . . . .
H39 H -0.260514 0.678532 -0.0164 0.039 Uiso 1 1 calc R U . . .
C111 C 1.5335(7) 0.35413(14) 0.50345(14) 0.0294(8) Uani 1 1 d . . . . .
C60 C 0.2661(8) 0.36478(15) -0.15621(15) 0.0354(9) Uani 1 1 d . . . . .
C27 C 1.2539(8) 0.34174(15) 0.34334(15) 0.0360(9) Uani 1 1 d . . . . .
C106 C 1.4819(6) 0.40002(14) 0.53107(14) 0.0283(8) Uani 1 1 d . . . . .
H106 H 1.574827 0.427444 0.519246 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9944(6) 0.56859(14) 0.56507(13) 0.0277(8) Uani 1 1 d . . . . .
H8 H 1.093716 0.541815 0.576889 0.033 Uiso 1 1 calc R U . . .
C40 C 0.0004(6) 0.60416(14) 0.05889(14) 0.0292(8) Uani 1 1 d . . . . .
H40 H 0.096753 0.57782 0.07269 0.035 Uiso 1 1 calc R U . . .
C13 C 1.2556(7) 0.62082(15) 0.61221(14) 0.0331(9) Uani 1 1 d . . . . .
H13 H 1.363544 0.596292 0.607616 0.04 Uiso 1 1 calc R U . . .
C41 C 0.0175(6) 0.60271(13) 0.00371(14) 0.0280(8) Uani 1 1 d . . . . .
H41 H 0.13988 0.580248 -0.004666 0.034 Uiso 1 1 calc R U . . .
C117 C 1.2423(7) 0.42784(14) 0.64886(15) 0.0324(9) Uani 1 1 d . . . . .
H11A H 1.209464 0.394986 0.662084 0.039 Uiso 1 1 calc R U . . .
H11B H 1.107338 0.447786 0.649918 0.039 Uiso 1 1 calc R U . . .
C72 C 0.3829(8) 0.35348(15) 0.12117(16) 0.0369(9) Uani 1 1 d . . . . .
H72 H 0.24366 0.360006 0.106943 0.044 Uiso 1 1 calc R U . . .
C115 C 1.4279(8) 0.27707(15) 0.46757(16) 0.0390(10) Uani 1 1 d . . . . .
H115 H 1.319769 0.252706 0.461333 0.047 Uiso 1 1 calc R U . . .
C105 C 1.3661(7) 0.31436(15) 0.61238(16) 0.0356(9) Uani 1 1 d . . . . .
H105 H 1.227717 0.322183 0.598391 0.043 Uiso 1 1 calc R U . . .
C79 C 0.7432(7) 0.37789(15) -0.00702(15) 0.0332(9) Uani 1 1 d . . . . .
H79 H 0.852451 0.402402 -0.002665 0.04 Uiso 1 1 calc R U . . .
C19 C 0.8766(7) 0.51574(14) 0.41594(14) 0.0313(8) Uani 1 1 d . . . . .
H19 H 1.015074 0.535216 0.415667 0.038 Uiso 1 1 calc R U . . .
C116 C 1.3776(7) 0.31802(15) 0.49446(15) 0.0340(9) Uani 1 1 d . . . . .
H116 H 1.235658 0.321397 0.506812 0.041 Uiso 1 1 calc R U . . .
C73 C 0.4829(6) 0.43325(14) 0.03447(14) 0.0277(8) Uani 1 1 d . . . . .
H73 H 0.571111 0.459974 0.01988 0.033 Uiso 1 1 calc R U . . .
C49 C -0.0556(8) 0.73087(15) 0.11423(16) 0.0392(10) Uani 1 1 d . . . . .
H49 H -0.163186 0.755794 0.117121 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0476(6) 0.61505(14) 0.59193(13) 0.0284(8) Uani 1 1 d . . . . .
C6 C 0.8813(6) 0.65562(14) 0.48178(14) 0.0313(8) Uani 1 1 d . . . . .
H6 H 0.736461 0.647805 0.490332 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9254(8) 0.70136(15) 0.46306(16) 0.0365(9) Uani 1 1 d . . . . .
H5 H 0.810725 0.724541 0.458538 0.044 Uiso 1 1 calc R U . . .
C119 C 1.4612(7) 0.50471(14) 0.66274(14) 0.0312(8) Uani 1 1 d . . . . .
H11C H 1.457021 0.504894 0.627635 0.037 Uiso 1 1 calc R U . . .
H11D H 1.342476 0.526424 0.673481 0.037 Uiso 1 1 calc R U . . .
C65 C 0.0637(8) 0.36610(16) -0.17951(17) 0.0405(10) Uani 1 1 d . . . . .
H65 H -0.046908 0.387438 -0.168518 0.049 Uiso 1 1 calc R U . . .
C93 C 0.9142(8) 0.64037(15) 0.25461(15) 0.0386(10) Uani 1 1 d . . . . .
C16 C 0.9451(8) 0.69402(15) 0.62424(16) 0.0398(10) Uani 1 1 d . . . . .
H16 H 0.839681 0.719287 0.627908 0.048 Uiso 1 1 calc R U . . .
C2 C 1.2541(7) 0.63343(16) 0.47513(15) 0.0343(9) Uani 1 1 d . . . . .
H2 H 1.368536 0.610018 0.478641 0.041 Uiso 1 1 calc R U . . .
C51 C -0.2547(7) 0.56859(15) -0.05823(14) 0.0319(8) Uani 1 1 d . . . . .
H51A H -0.28776 0.60009 -0.074543 0.038 Uiso 1 1 calc R U . . .
H51B H -0.390668 0.548909 -0.058347 0.038 Uiso 1 1 calc R U . . .
C50 C -0.1024(7) 0.68833(14) 0.08905(15) 0.0341(9) Uani 1 1 d . . . . .
H50 H -0.243676 0.684195 0.074966 0.041 Uiso 1 1 calc R U . . .
C46 C 0.2594(7) 0.65881(15) 0.10408(15) 0.0350(9) Uani 1 1 d . . . . .
H46 H 0.369257 0.634588 0.100102 0.042 Uiso 1 1 calc R U . . .
C74 C 0.5197(6) 0.43540(13) 0.08953(14) 0.0279(8) Uani 1 1 d . . . . .
H74 H 0.647318 0.457275 0.096949 0.033 Uiso 1 1 calc R U . . .
C53 C -0.0417(7) 0.48987(14) -0.06449(15) 0.0322(8) Uani 1 1 d . . . . .
H53A H -0.035767 0.492811 -0.029502 0.039 Uiso 1 1 calc R U . . .
H53B H -0.164975 0.467867 -0.073265 0.039 Uiso 1 1 calc R U . . .
C4 C 1.1343(8) 0.71360(17) 0.45090(16) 0.0408(10) Uani 1 1 d . . . . .
H4 H 1.164494 0.745307 0.438459 0.049 Uiso 1 1 calc R U . . .
C82 C 0.4304(8) 0.30570(15) -0.01966(16) 0.0399(10) Uani 1 1 d . . . . .
H82 H 0.322112 0.280989 -0.024188 0.048 Uiso 1 1 calc R U . . .
C68 C 0.7529(7) 0.37654(17) 0.13655(16) 0.0390(10) Uani 1 1 d . . . . .
H68 H 0.870571 0.398924 0.133088 0.047 Uiso 1 1 calc R U . . .
C15 C 1.1535(8) 0.69842(16) 0.64543(16) 0.0421(11) Uani 1 1 d . . . . .
H15 H 1.188967 0.726477 0.664193 0.05 Uiso 1 1 calc R U . . .
C118 C 1.4173(7) 0.45219(15) 0.67995(15) 0.0340(9) Uani 1 1 d . . . . .
H118 H 1.55513 0.432781 0.677265 0.041 Uiso 1 1 calc R U . . .
C83 C 0.3796(7) 0.34873(16) 0.00378(15) 0.0362(9) Uani 1 1 d . . . . .
H83 H 0.237348 0.352977 0.015765 0.043 Uiso 1 1 calc R U . . .
C32 C 1.0493(8) 0.34241(18) 0.32125(17) 0.0448(11) Uani 1 1 d . . . . .
H32 H 0.941779 0.364758 0.331888 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9307(7) 0.46451(15) 0.43555(15) 0.0330(9) Uani 1 1 d . . . . .
H20A H 0.937646 0.466063 0.470618 0.04 Uiso 1 1 calc R U . . .
H20B H 0.811721 0.441543 0.42621 0.04 Uiso 1 1 calc R U . . .
C38 C -0.0822(8) 0.73075(15) -0.04910(16) 0.0375(9) Uani 1 1 d . . . . .
H38 H -0.198077 0.753734 -0.053035 0.045 Uiso 1 1 calc R U . . .
C14 C 1.3061(8) 0.66231(17) 0.63914(15) 0.0391(10) Uani 1 1 d . . . . .
H14 H 1.447585 0.66567 0.653311 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1223(9) 0.74200(16) -0.06506(16) 0.0425(11) Uani 1 1 d . . . . .
H37 H 0.148038 0.772894 -0.079678 0.051 Uiso 1 1 calc R U . . .
C84 C 0.2666(7) 0.46989(15) 0.15236(15) 0.0351(9) Uani 1 1 d . . . . .
H84A H 0.231963 0.438154 0.167692 0.042 Uiso 1 1 calc R U . . .
H84B H 0.134342 0.490779 0.153165 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8945(7) 0.65220(15) 0.59777(15) 0.0355(9) Uani 1 1 d . . . . .
H17 H 0.753263 0.648951 0.583459 0.043 Uiso 1 1 calc R U . . .
C112 C 1.7411(7) 0.34798(16) 0.48568(15) 0.0335(9) Uani 1 1 d . . . . .
H112 H 1.850372 0.372091 0.491969 0.04 Uiso 1 1 calc R U . . .
C52 C -0.0836(7) 0.54088(14) -0.08619(14) 0.0324(9) Uani 1 1 d . . . . .
H52 H 0.055798 0.559996 -0.084329 0.039 Uiso 1 1 calc R U . . .
C85 C 0.4493(7) 0.49496(15) 0.18070(15) 0.0326(9) Uani 1 1 d . . . . .
H85 H 0.586768 0.47586 0.176295 0.039 Uiso 1 1 calc R U . . .
C101 C 1.7372(7) 0.33617(17) 0.63048(17) 0.0413(10) Uani 1 1 d . . . . .
H101 H 1.85535 0.358693 0.628928 0.05 Uiso 1 1 calc R U . . .
C126 C 1.7916(7) 0.62568(14) 0.75588(15) 0.0362(9) Uani 1 1 d . . . . .
C18 C 0.7175(6) 0.54264(15) 0.44711(14) 0.0319(8) Uani 1 1 d . . . . .
H18A H 0.686785 0.575355 0.432991 0.038 Uiso 1 1 calc R U . . .
H18B H 0.578447 0.52406 0.446916 0.038 Uiso 1 1 calc R U . . .
C23 C 1.3210(7) 0.37759(15) 0.38172(16) 0.0361(9) Uani 1 1 d . . . . .
H23A H 1.409566 0.360508 0.40652 0.043 Uiso 1 1 calc R U . . .
H23B H 1.410665 0.404195 0.368235 0.043 Uiso 1 1 calc R U . . .
C86 C 0.4830(7) 0.54702(16) 0.16158(15) 0.0360(9) Uani 1 1 d . . . . .
H86A H 0.486621 0.545704 0.126535 0.043 Uiso 1 1 calc R U . . .
H86B H 0.357353 0.567755 0.170271 0.043 Uiso 1 1 calc R U . . .
C56 C 0.3279(7) 0.39672(16) -0.11477(16) 0.0364(9) Uani 1 1 d . . . . .
H56A H 0.397329 0.376363 -0.089481 0.044 Uiso 1 1 calc R U . . .
H56B H 0.435006 0.421751 -0.124643 0.044 Uiso 1 1 calc R U . . .
C113 C 1.7898(8) 0.30695(17) 0.45887(16) 0.0406(10) Uani 1 1 d . . . . .
H113 H 1.931823 0.303271 0.446631 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7825(8) 0.51409(16) 0.36528(15) 0.0387(9) Uani 1 1 d . . . . .
H25A H 0.651417 0.492791 0.364819 0.046 Uiso 1 1 calc R U . . .
H25B H 0.734638 0.547687 0.356244 0.046 Uiso 1 1 calc R U . . .
C3 C 1.2999(7) 0.67957(17) 0.45688(17) 0.0409(10) Uani 1 1 d . . . . .
H3 H 1.44465 0.687725 0.448522 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2528(7) 0.66390(17) -0.03791(16) 0.0383(10) Uani 1 1 d . . . . .
H35 H 0.369774 0.641171 -0.034154 0.046 Uiso 1 1 calc R U . . .
C81 C 0.6363(9) 0.29843(16) -0.03644(17) 0.0431(11) Uani 1 1 d . . . . .
H81 H 0.671372 0.268704 -0.052262 0.052 Uiso 1 1 calc R U . . .
C47 C 0.3070(8) 0.70108(16) 0.12997(17) 0.0398(10) Uani 1 1 d . . . . .
H47 H 0.448142 0.705331 0.144077 0.048 Uiso 1 1 calc R U . . .
C28 C 1.4065(9) 0.30791(17) 0.32796(17) 0.0471(11) Uani 1 1 d . . . . .
H28 H 1.546126 0.306339 0.343333 0.056 Uiso 1 1 calc R U . . .
C114 C 1.6342(8) 0.27146(16) 0.44979(16) 0.0421(11) Uani 1 1 d . . . . .
H114 H 1.668453 0.243316 0.431434 0.051 Uiso 1 1 calc R U . . .
C80 C 0.7916(8) 0.33478(17) -0.03008(17) 0.0420(10) Uani 1 1 d . . . . .
H80 H 0.93401 0.329962 -0.041789 0.05 Uiso 1 1 calc R U . . .
C71 C 0.4149(9) 0.31073(17) 0.14692(17) 0.0462(11) Uani 1 1 d . . . . .
H71 H 0.297721 0.288248 0.150446 0.055 Uiso 1 1 calc R U . . .
C30 C 1.1549(12) 0.2781(2) 0.26875(19) 0.0635(17) Uani 1 1 d . . . . .
H30 H 1.121051 0.256472 0.243122 0.076 Uiso 1 1 calc R U . . .
C104 C 1.3952(9) 0.26960(16) 0.63520(17) 0.0456(11) Uani 1 1 d . . . . .
H104 H 1.277787 0.246849 0.636578 0.055 Uiso 1 1 calc R U . . .
C122 C 1.8469(8) 0.59711(17) 0.71256(16) 0.0389(10) Uani 1 1 d . . . . .
H12A H 1.907252 0.619613 0.688614 0.047 Uiso 1 1 calc R U . . .
H12B H 1.959727 0.572247 0.720804 0.047 Uiso 1 1 calc R U . . .
C58 C -0.1605(9) 0.53851(16) -0.13814(16) 0.0428(11) Uani 1 1 d . . . . .
H58A H -0.289909 0.516746 -0.140576 0.051 Uiso 1 1 calc R U . . .
H58B H -0.207188 0.571854 -0.148288 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1508(9) 0.73685(16) 0.13531(17) 0.0431(11) Uani 1 1 d . . . . .
H48 H 0.183459 0.76557 0.153344 0.052 Uiso 1 1 calc R U . . .
C103 C 1.5956(10) 0.25815(18) 0.65597(18) 0.0524(14) Uani 1 1 d . . . . .
H103 H 1.616537 0.227564 0.671773 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4247(8) 0.33269(18) -0.17248(18) 0.0476(11) Uani 1 1 d . . . . .
H61 H 0.562715 0.33089 -0.156469 0.057 Uiso 1 1 calc R U . . .
C70 C 0.6162(10) 0.30055(18) 0.16751(18) 0.0522(13) Uani 1 1 d . . . . .
H70 H 0.638691 0.271064 0.18507 0.063 Uiso 1 1 calc R U . . .
C124 C 1.3471(9) 0.45011(18) 0.73150(17) 0.0452(11) Uani 1 1 d . . . . .
H12C H 1.21127 0.46949 0.734287 0.054 Uiso 1 1 calc R U . . .
H12D H 1.311955 0.415506 0.739256 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9997(10) 0.3112(2) 0.28419(19) 0.0586(14) Uani 1 1 d . . . . .
H31 H 0.85931 0.312348 0.269138 0.07 Uiso 1 1 calc R U . . .
C131 C 1.9569(9) 0.6496(2) 0.78086(18) 0.0529(13) Uani 1 1 d . . . . .
H131 H 2.100634 0.648924 0.769025 0.063 Uiso 1 1 calc R U . . .
C69 C 0.7849(9) 0.3336(2) 0.16235(18) 0.0513(12) Uani 1 1 d . . . . .
H69 H 0.923844 0.326949 0.176598 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2894(8) 0.70848(18) -0.05982(18) 0.0446(11) Uani 1 1 d . . . . .
H36 H 0.42992 0.715992 -0.071278 0.054 Uiso 1 1 calc R U . . .
C94 C 1.1202(9) 0.6255(2) 0.26985(19) 0.0505(12) Uani 1 1 d . . . . .
H94 H 1.227393 0.617739 0.247279 0.061 Uiso 1 1 calc R U . . .
C26 C 0.9369(9) 0.49544(18) 0.32811(16) 0.0481(12) Uani 1 1 d . . . . .
H26A H 0.868666 0.499328 0.296534 0.072 Uiso 1 1 calc R U . . .
H26B H 0.968701 0.460559 0.333868 0.072 Uiso 1 1 calc R U . . .
H26C H 1.07295 0.514374 0.329926 0.072 Uiso 1 1 calc R U . . .
C91 C 0.4002(9) 0.49545(18) 0.23342(16) 0.0449(11) Uani 1 1 d . . . . .
H91A H 0.249921 0.507899 0.237426 0.054 Uiso 1 1 calc R U . . .
H91B H 0.501477 0.518664 0.249728 0.054 Uiso 1 1 calc R U . . .
C129 C 1.7135(10) 0.67730(18) 0.83875(18) 0.0540(13) Uani 1 1 d . . . . .
H129 H 1.685736 0.695443 0.86674 0.065 Uiso 1 1 calc R U . . .
C59 C 0.0101(10) 0.51985(19) -0.17237(17) 0.0546(14) Uani 1 1 d . . . . .
H59A H -0.048124 0.522192 -0.204977 0.082 Uiso 1 1 calc R U . . .
H59B H 0.045364 0.485458 -0.165026 0.082 Uiso 1 1 calc R U . . .
H59C H 0.142418 0.539947 -0.169077 0.082 Uiso 1 1 calc R U . . .
C98 C 0.7632(9) 0.65183(18) 0.28865(19) 0.0524(12) Uani 1 1 d . . . . .
H98 H 0.621788 0.662636 0.278758 0.063 Uiso 1 1 calc R U . . .
C130 C 1.9189(10) 0.6743(2) 0.82247(19) 0.0563(14) Uani 1 1 d . . . . .
H130 H 2.036629 0.68917 0.839713 0.068 Uiso 1 1 calc R U . . .
C127 C 1.5849(9) 0.6284(2) 0.7729(2) 0.0625(16) Uani 1 1 d . . . . .
H127 H 1.467467 0.612789 0.756249 0.075 Uiso 1 1 calc R U . . .
C96 C 1.0180(12) 0.63335(19) 0.35073(19) 0.0601(15) Uani 1 1 d . . . . .
H96 H 1.054042 0.631245 0.383622 0.072 Uiso 1 1 calc R U . . .
C29 C 1.3584(11) 0.27663(19) 0.29074(19) 0.0578(15) Uani 1 1 d . . . . .
H29 H 1.465251 0.254061 0.280219 0.069 Uiso 1 1 calc R U . . .
C64 C 0.0225(9) 0.3366(2) -0.21855(19) 0.0514(12) Uani 1 1 d . . . . .
H64 H -0.116325 0.337889 -0.234287 0.062 Uiso 1 1 calc R U . . .
C97 C 0.8122(11) 0.64801(19) 0.3361(2) 0.0600(15) Uani 1 1 d . . . . .
H97 H 0.704981 0.655424 0.358801 0.072 Uiso 1 1 calc R U . . .
C95 C 1.1712(10) 0.6218(2) 0.3180(2) 0.0630(15) Uani 1 1 d . . . . .
H95 H 1.312417 0.611176 0.328287 0.076 Uiso 1 1 calc R U . . .
C102 C 1.7647(9) 0.2914(2) 0.6536(2) 0.0540(13) Uani 1 1 d . . . . .
H102 H 1.902189 0.283506 0.667943 0.065 Uiso 1 1 calc R U . . .
C62 C 0.3827(10) 0.3034(2) -0.2118(2) 0.0609(15) Uani 1 1 d . . . . .
H62 H 0.492986 0.281962 -0.222852 0.073 Uiso 1 1 calc R U . . .
C89 C 0.8584(9) 0.64606(18) 0.20338(17) 0.0494(12) Uani 1 1 d . . . . .
H89A H 0.836604 0.68143 0.19625 0.059 Uiso 1 1 calc R U . . .
H89B H 0.982586 0.634342 0.184651 0.059 Uiso 1 1 calc R U . . .
C63 C 0.1820(10) 0.3050(2) -0.2351(2) 0.0597(14) Uani 1 1 d . . . . .
H63 H 0.153161 0.284753 -0.262034 0.072 Uiso 1 1 calc R U . . .
C125 C 1.5100(10) 0.4687(2) 0.76776(17) 0.0569(14) Uani 1 1 d . . . . .
H12E H 1.651079 0.452608 0.763113 0.085 Uiso 1 1 calc R U . . .
H12F H 1.459027 0.461184 0.799598 0.085 Uiso 1 1 calc R U . . .
H12G H 1.526558 0.504362 0.764277 0.085 Uiso 1 1 calc R U . . .
C128 C 1.5455(10) 0.6541(3) 0.8147(2) 0.0746(19) Uani 1 1 d . . . . .
H128 H 1.401898 0.655503 0.82657 0.09 Uiso 1 1 calc R U . . .
C92 C 0.4207(13) 0.4452(2) 0.2572(2) 0.0721(18) Uani 1 1 d . . . . .
H92A H 0.313022 0.422585 0.242959 0.108 Uiso 1 1 calc R U . . .
H92B H 0.394384 0.448543 0.291173 0.108 Uiso 1 1 calc R U . . .
H92C H 0.567874 0.432147 0.252779 0.108 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C10 1.342(5) . ?
O9 C8 1.448(5) . ?
O44 C43 1.338(5) . ?
O44 C40 1.453(5) . ?
O22 C21 1.338(5) . ?
O22 C23 1.451(5) . ?
O77 C76 1.357(5) . ?
O77 C73 1.445(5) . ?
O121 C120 1.342(5) . ?
O121 C122 1.446(5) . ?
O107 C108 1.355(5) . ?
O107 C106 1.455(5) . ?
O55 C54 1.345(5) . ?
O55 C56 1.445(5) . ?
O66 C43 1.234(5) . ?
O132 C108 1.226(5) . ?
O33 C10 1.223(5) . ?
O24 C21 1.207(5) . ?
O99 C76 1.225(5) . ?
O57 C54 1.199(5) . ?
N42 C43 1.339(5) . ?
N42 C51 1.450(5) . ?
N42 C41 1.460(5) . ?
O88 C87 1.349(5) . ?
O88 C89 1.454(6) . ?
N11 C10 1.343(5) . ?
N11 C18 1.454(5) . ?
N11 C7 1.462(5) . ?
N75 C76 1.334(6) . ?
N75 C84 1.461(5) . ?
N75 C74 1.462(5) . ?
O123 C120 1.200(5) . ?
N109 C108 1.323(5) . ?
N109 C110 1.464(5) . ?
N109 C117 1.466(5) . ?
O90 C87 1.195(6) . ?
C100 C105 1.386(6) . ?
C100 C101 1.391(6) . ?
C100 C110 1.525(6) . ?
C54 C53 1.501(6) . ?
C78 C83 1.387(6) . ?
C78 C79 1.401(6) . ?
C78 C73 1.498(5) . ?
C21 C20 1.508(6) . ?
C67 C68 1.383(6) . ?
C67 C72 1.390(6) . ?
C67 C74 1.517(5) . ?
C7 C1 1.512(5) . ?
C7 C8 1.572(5) . ?
C7 H7 1 . ?
C120 C119 1.497(6) . ?
C87 C86 1.509(6) . ?
C1 C2 1.382(5) . ?
C1 C6 1.394(6) . ?
C45 C50 1.387(6) . ?
C45 C46 1.392(6) . ?
C45 C40 1.498(5) . ?
C34 C35 1.390(6) . ?
C34 C39 1.396(6) . ?
C34 C41 1.515(5) . ?
C110 C106 1.557(6) . ?
C110 H110 1 . ?
C39 C38 1.383(6) . ?
C39 H39 0.95 . ?
C111 C116 1.388(6) . ?
C111 C112 1.390(6) . ?
C111 C106 1.508(5) . ?
C60 C65 1.389(7) . ?
C60 C61 1.392(6) . ?
C60 C56 1.497(6) . ?
C27 C32 1.386(7) . ?
C27 C28 1.389(6) . ?
C27 C23 1.506(6) . ?
C106 H106 1 . ?
C8 C12 1.503(6) . ?
C8 H8 1 . ?
C40 C41 1.563(6) . ?
C40 H40 1 . ?
C13 C14 1.389(6) . ?
C13 C12 1.393(6) . ?
C13 H13 0.95 . ?
C41 H41 1 . ?
C117 C118 1.519(6) . ?
C117 H11A 0.99 . ?
C117 H11B 0.99 . ?
C72 C71 1.381(6) . ?
C72 H72 0.95 . ?
C115 C114 1.380(7) . ?
C115 C116 1.385(6) . ?
C115 H115 0.95 . ?
C105 C104 1.385(6) . ?
C105 H105 0.95 . ?
C79 C80 1.376(6) . ?
C79 H79 0.95 . ?
C19 C18 1.517(5) . ?
C19 C25 1.528(6) . ?
C19 C20 1.531(6) . ?
C19 H19 1 . ?
C116 H116 0.95 . ?
C73 C74 1.565(6) . ?
C73 H73 1 . ?
C49 C50 1.382(6) . ?
C49 C48 1.393(7) . ?
C49 H49 0.95 . ?
C12 C17 1.390(6) . ?
C6 C5 1.379(6) . ?
C6 H6 0.95 . ?
C5 C4 1.374(6) . ?
C5 H5 0.95 . ?
C119 C118 1.533(5) . ?
C119 H11C 0.99 . ?
C119 H11D 0.99 . ?
C65 C64 1.380(7) . ?
C65 H65 0.95 . ?
C93 C94 1.384(7) . ?
C93 C98 1.386(6) . ?
C93 C89 1.485(7) . ?
C16 C17 1.390(6) . ?
C16 C15 1.401(7) . ?
C16 H16 0.95 . ?
C2 C3 1.386(6) . ?
C2 H2 0.95 . ?
C51 C52 1.527(6) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C50 H50 0.95 . ?
C46 C47 1.388(6) . ?
C46 H46 0.95 . ?
C74 H74 1 . ?
C53 C52 1.534(5) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C4 C3 1.380(7) . ?
C4 H4 0.95 . ?
C82 C81 1.373(7) . ?
C82 C83 1.382(6) . ?
C82 H82 0.95 . ?
C68 C69 1.385(7) . ?
C68 H68 0.95 . ?
C15 C14 1.370(7) . ?
C15 H15 0.95 . ?
C118 C124 1.528(6) . ?
C118 H118 1 . ?
C83 H83 0.95 . ?
C32 C31 1.374(7) . ?
C32 H32 0.95 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C38 C37 1.377(7) . ?
C38 H38 0.95 . ?
C14 H14 0.95 . ?
C37 C36 1.375(7) . ?
C37 H37 0.95 . ?
C84 C85 1.520(6) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C17 H17 0.95 . ?
C112 C113 1.383(6) . ?
C112 H112 0.95 . ?
C52 C58 1.529(6) . ?
C52 H52 1 . ?
C85 C91 1.525(6) . ?
C85 C86 1.530(6) . ?
C85 H85 1 . ?
C101 C102 1.389(7) . ?
C101 H101 0.95 . ?
C126 C127 1.369(7) . ?
C126 C131 1.381(7) . ?
C126 C122 1.494(6) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C113 C114 1.375(7) . ?
C113 H113 0.95 . ?
C25 C26 1.517(6) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C3 H3 0.95 . ?
C35 C36 1.381(6) . ?
C35 H35 0.95 . ?
C81 C80 1.380(7) . ?
C81 H81 0.95 . ?
C47 C48 1.375(7) . ?
C47 H47 0.95 . ?
C28 C29 1.377(7) . ?
C28 H28 0.95 . ?
C114 H114 0.95 . ?
C80 H80 0.95 . ?
C71 C70 1.378(8) . ?
C71 H71 0.95 . ?
C30 C29 1.379(9) . ?
C30 C31 1.388(9) . ?
C30 H30 0.95 . ?
C104 C103 1.383(8) . ?
C104 H104 0.95 . ?
C122 H12A 0.99 . ?
C122 H12B 0.99 . ?
C58 C59 1.528(7) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C48 H48 0.95 . ?
C103 C102 1.377(8) . ?
C103 H103 0.95 . ?
C61 C62 1.385(8) . ?
C61 H61 0.95 . ?
C70 C69 1.380(8) . ?
C70 H70 0.95 . ?
C124 C125 1.498(8) . ?
C124 H12C 0.99 . ?
C124 H12D 0.99 . ?
C31 H31 0.95 . ?
C131 C130 1.377(7) . ?
C131 H131 0.95 . ?
C69 H69 0.95 . ?
C36 H36 0.95 . ?
C94 C95 1.391(8) . ?
C94 H94 0.95 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C91 C92 1.525(8) . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C129 C130 1.354(8) . ?
C129 C128 1.371(8) . ?
C129 H129 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C98 C97 1.369(8) . ?
C98 H98 0.95 . ?
C130 H130 0.95 . ?
C127 C128 1.396(8) . ?
C127 H127 0.95 . ?
C96 C95 1.369(9) . ?
C96 C97 1.376(9) . ?
C96 H96 0.95 . ?
C29 H29 0.95 . ?
C64 C63 1.391(8) . ?
C64 H64 0.95 . ?
C97 H97 0.95 . ?
C95 H95 0.95 . ?
C102 H102 0.95 . ?
C62 C63 1.380(9) . ?
C62 H62 0.95 . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C63 H63 0.95 . ?
C125 H12E 0.98 . ?
C125 H12F 0.98 . ?
C125 H12G 0.98 . ?
C128 H128 0.95 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O9 C8 110.8(3) . . ?
C43 O44 C40 109.7(3) . . ?
C21 O22 C23 116.1(3) . . ?
C76 O77 C73 109.5(3) . . ?
C120 O121 C122 117.6(3) . . ?
C108 O107 C106 109.1(3) . . ?
C54 O55 C56 116.2(3) . . ?
C43 N42 C51 124.4(3) . . ?
C43 N42 C41 112.1(3) . . ?
C51 N42 C41 123.1(3) . . ?
C87 O88 C89 115.8(4) . . ?
C10 N11 C18 124.2(3) . . ?
C10 N11 C7 112.4(3) . . ?
C18 N11 C7 123.3(3) . . ?
C76 N75 C84 123.1(3) . . ?
C76 N75 C74 112.9(3) . . ?
C84 N75 C74 122.5(3) . . ?
C108 N109 C110 113.1(3) . . ?
C108 N109 C117 123.4(3) . . ?
C110 N109 C117 122.1(3) . . ?
C105 C100 C101 119.0(4) . . ?
C105 C100 C110 122.4(4) . . ?
C101 C100 C110 118.6(4) . . ?
O57 C54 O55 123.2(4) . . ?
O57 C54 C53 124.6(4) . . ?
O55 C54 C53 112.2(3) . . ?
C83 C78 C79 118.1(4) . . ?
C83 C78 C73 122.4(4) . . ?
C79 C78 C73 119.5(3) . . ?
O66 C43 O44 121.2(3) . . ?
O66 C43 N42 127.2(4) . . ?
O44 C43 N42 111.6(3) . . ?
O24 C21 O22 123.2(4) . . ?
O24 C21 C20 124.2(4) . . ?
O22 C21 C20 112.6(3) . . ?
C68 C67 C72 118.4(4) . . ?
C68 C67 C74 119.2(4) . . ?
C72 C67 C74 122.4(4) . . ?
N11 C7 C1 114.2(3) . . ?
N11 C7 C8 101.0(3) . . ?
C1 C7 C8 115.8(3) . . ?
N11 C7 H7 108.5 . . ?
C1 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
O33 C10 O9 121.8(3) . . ?
O33 C10 N11 127.3(4) . . ?
O9 C10 N11 110.9(3) . . ?
O132 C108 N109 128.5(4) . . ?
O132 C108 O107 120.4(4) . . ?
N109 C108 O107 111.0(3) . . ?
O123 C120 O121 123.3(4) . . ?
O123 C120 C119 125.4(4) . . ?
O121 C120 C119 111.3(3) . . ?
O90 C87 O88 122.8(4) . . ?
O90 C87 C86 125.6(4) . . ?
O88 C87 C86 111.6(4) . . ?
C2 C1 C6 117.6(4) . . ?
C2 C1 C7 120.1(4) . . ?
C6 C1 C7 122.3(3) . . ?
O99 C76 N75 128.7(4) . . ?
O99 C76 O77 120.7(4) . . ?
N75 C76 O77 110.6(3) . . ?
C50 C45 C46 118.3(4) . . ?
C50 C45 C40 122.1(4) . . ?
C46 C45 C40 119.6(4) . . ?
C35 C34 C39 117.5(4) . . ?
C35 C34 C41 119.6(4) . . ?
C39 C34 C41 122.9(3) . . ?
N109 C110 C100 112.0(3) . . ?
N109 C110 C106 100.1(3) . . ?
C100 C110 C106 118.1(3) . . ?
N109 C110 H110 108.7 . . ?
C100 C110 H110 108.7 . . ?
C106 C110 H110 108.7 . . ?
C38 C39 C34 121.1(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C116 C111 C112 118.8(4) . . ?
C116 C111 C106 121.7(4) . . ?
C112 C111 C106 119.5(4) . . ?
C65 C60 C61 118.8(4) . . ?
C65 C60 C56 124.0(4) . . ?
C61 C60 C56 117.1(4) . . ?
C32 C27 C28 118.5(4) . . ?
C32 C27 C23 122.8(4) . . ?
C28 C27 C23 118.6(4) . . ?
O107 C106 C111 108.8(3) . . ?
O107 C106 C110 104.7(3) . . ?
C111 C106 C110 118.1(3) . . ?
O107 C106 H106 108.3 . . ?
C111 C106 H106 108.3 . . ?
C110 C106 H106 108.3 . . ?
O9 C8 C12 109.0(3) . . ?
O9 C8 C7 104.0(3) . . ?
C12 C8 C7 117.5(3) . . ?
O9 C8 H8 108.7 . . ?
C12 C8 H8 108.7 . . ?
C7 C8 H8 108.7 . . ?
O44 C40 C45 108.8(3) . . ?
O44 C40 C41 104.3(3) . . ?
C45 C40 C41 118.1(3) . . ?
O44 C40 H40 108.4 . . ?
C45 C40 H40 108.4 . . ?
C41 C40 H40 108.4 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N42 C41 C34 112.7(3) . . ?
N42 C41 C40 100.7(3) . . ?
C34 C41 C40 116.9(3) . . ?
N42 C41 H41 108.7 . . ?
C34 C41 H41 108.7 . . ?
C40 C41 H41 108.7 . . ?
N109 C117 C118 113.7(3) . . ?
N109 C117 H11A 108.8 . . ?
C118 C117 H11A 108.8 . . ?
N109 C117 H11B 108.8 . . ?
C118 C117 H11B 108.8 . . ?
H11A C117 H11B 107.7 . . ?
C71 C72 C67 120.9(5) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C114 C115 C116 120.4(4) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C104 C105 C100 121.0(5) . . ?
C104 C105 H105 119.5 . . ?
C100 C105 H105 119.5 . . ?
C80 C79 C78 120.3(4) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C18 C19 C25 108.9(4) . . ?
C18 C19 C20 111.4(3) . . ?
C25 C19 C20 112.6(3) . . ?
C18 C19 H19 107.9 . . ?
C25 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C115 C116 C111 120.4(4) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
O77 C73 C78 109.2(3) . . ?
O77 C73 C74 104.5(3) . . ?
C78 C73 C74 117.5(3) . . ?
O77 C73 H73 108.4 . . ?
C78 C73 H73 108.4 . . ?
C74 C73 H73 108.4 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C17 C12 C13 118.9(4) . . ?
C17 C12 C8 122.1(4) . . ?
C13 C12 C8 119.1(4) . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C120 C119 C118 114.0(4) . . ?
C120 C119 H11C 108.7 . . ?
C118 C119 H11C 108.7 . . ?
C120 C119 H11D 108.7 . . ?
C118 C119 H11D 108.7 . . ?
H11C C119 H11D 107.6 . . ?
C64 C65 C60 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C60 C65 H65 119.8 . . ?
C94 C93 C98 118.1(5) . . ?
C94 C93 C89 121.2(4) . . ?
C98 C93 C89 120.7(5) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
N42 C51 C52 114.1(3) . . ?
N42 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N42 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C49 C50 C45 121.5(4) . . ?
C49 C50 H50 119.2 . . ?
C45 C50 H50 119.2 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N75 C74 C67 112.2(3) . . ?
N75 C74 C73 100.1(3) . . ?
C67 C74 C73 117.8(3) . . ?
N75 C74 H74 108.8 . . ?
C67 C74 H74 108.8 . . ?
C73 C74 H74 108.8 . . ?
C54 C53 C52 112.7(3) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C81 C82 C83 120.4(4) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C67 C68 C69 120.6(4) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C117 C118 C124 108.7(4) . . ?
C117 C118 C119 110.4(4) . . ?
C124 C118 C119 113.1(3) . . ?
C117 C118 H118 108.2 . . ?
C124 C118 H118 108.2 . . ?
C119 C118 H118 108.2 . . ?
C82 C83 C78 120.9(4) . . ?
C82 C83 H83 119.5 . . ?
C78 C83 H83 119.5 . . ?
C31 C32 C27 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C21 C20 C19 112.9(3) . . ?
C21 C20 H20A 109 . . ?
C19 C20 H20A 109 . . ?
C21 C20 H20B 109 . . ?
C19 C20 H20B 109 . . ?
H20A C20 H20B 107.8 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
N75 C84 C85 113.5(3) . . ?
N75 C84 H84A 108.9 . . ?
C85 C84 H84A 108.9 . . ?
N75 C84 H84B 108.9 . . ?
C85 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C113 C112 C111 120.4(4) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C51 C52 C58 108.5(4) . . ?
C51 C52 C53 110.5(3) . . ?
C58 C52 C53 112.9(3) . . ?
C51 C52 H52 108.3 . . ?
C58 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C84 C85 C91 110.8(3) . . ?
C84 C85 C86 109.5(4) . . ?
C91 C85 C86 111.6(3) . . ?
C84 C85 H85 108.3 . . ?
C91 C85 H85 108.3 . . ?
C86 C85 H85 108.3 . . ?
C102 C101 C100 119.7(5) . . ?
C102 C101 H101 120.2 . . ?
C100 C101 H101 120.2 . . ?
C127 C126 C131 117.9(4) . . ?
C127 C126 C122 123.2(4) . . ?
C131 C126 C122 118.8(4) . . ?
N11 C18 C19 115.1(3) . . ?
N11 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N11 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O22 C23 C27 109.1(4) . . ?
O22 C23 H23A 109.9 . . ?
C27 C23 H23A 109.9 . . ?
O22 C23 H23B 109.9 . . ?
C27 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C87 C86 C85 112.9(4) . . ?
C87 C86 H86A 109 . . ?
C85 C86 H86A 109 . . ?
C87 C86 H86B 109 . . ?
C85 C86 H86B 109 . . ?
H86A C86 H86B 107.8 . . ?
O55 C56 C60 110.5(4) . . ?
O55 C56 H56A 109.5 . . ?
C60 C56 H56A 109.5 . . ?
O55 C56 H56B 109.5 . . ?
C60 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C26 C25 C19 115.4(4) . . ?
C26 C25 H25A 108.4 . . ?
C19 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C19 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C82 C81 C80 119.3(4) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C113 C114 C115 119.5(4) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C79 C80 C81 120.9(4) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C70 C71 C72 120.3(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C103 C104 C105 119.8(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
O121 C122 C126 110.7(4) . . ?
O121 C122 H12A 109.5 . . ?
C126 C122 H12A 109.5 . . ?
O121 C122 H12B 109.5 . . ?
C126 C122 H12B 109.5 . . ?
H12A C122 H12B 108.1 . . ?
C59 C58 C52 114.9(4) . . ?
C59 C58 H58A 108.5 . . ?
C52 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C52 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C102 C103 C104 119.6(4) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C71 C70 C69 119.3(4) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C125 C124 C118 116.0(4) . . ?
C125 C124 H12C 108.3 . . ?
C118 C124 H12C 108.3 . . ?
C125 C124 H12D 108.3 . . ?
C118 C124 H12D 108.3 . . ?
H12C C124 H12D 107.4 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C130 C131 C126 121.7(5) . . ?
C130 C131 H131 119.1 . . ?
C126 C131 H131 119.1 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C93 C94 C95 120.3(5) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C85 C91 C92 113.9(4) . . ?
C85 C91 H91A 108.8 . . ?
C92 C91 H91A 108.8 . . ?
C85 C91 H91B 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C130 C129 C128 119.8(5) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C97 C98 C93 121.8(6) . . ?
C97 C98 H98 119.1 . . ?
C93 C98 H98 119.1 . . ?
C129 C130 C131 119.8(5) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C126 C127 C128 120.4(5) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C95 C96 C97 120.3(5) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C98 C97 C96 119.4(5) . . ?
C98 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
C96 C95 C94 120.1(6) . . ?
C96 C95 H95 120 . . ?
C94 C95 H95 120 . . ?
C103 C102 C101 121.0(5) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
O88 C89 C93 113.0(4) . . ?
O88 C89 H89A 109 . . ?
C93 C89 H89A 109 . . ?
O88 C89 H89B 109 . . ?
C93 C89 H89B 109 . . ?
H89A C89 H89B 107.8 . . ?
C62 C63 C64 119.0(5) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C124 C125 H12E 109.5 . . ?
C124 C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C124 C125 H12G 109.5 . . ?
H12E C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C129 C128 C127 120.2(6) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
C56 O55 C54 O57 -3.2(6) . . . . ?
C56 O55 C54 C53 177.6(3) . . . . ?
C40 O44 C43 O66 174.4(3) . . . . ?
C40 O44 C43 N42 -8.4(4) . . . . ?
C51 N42 C43 O66 4.4(6) . . . . ?
C41 N42 C43 O66 177.0(4) . . . . ?
C51 N42 C43 O44 -172.6(3) . . . . ?
C41 N42 C43 O44 0.0(4) . . . . ?
C23 O22 C21 O24 -3.6(6) . . . . ?
C23 O22 C21 C20 175.7(3) . . . . ?
C10 N11 C7 C1 -120.0(3) . . . . ?
C18 N11 C7 C1 55.6(5) . . . . ?
C10 N11 C7 C8 5.0(4) . . . . ?
C18 N11 C7 C8 -179.4(3) . . . . ?
C8 O9 C10 O33 174.2(3) . . . . ?
C8 O9 C10 N11 -7.5(4) . . . . ?
C18 N11 C10 O33 3.7(6) . . . . ?
C7 N11 C10 O33 179.3(4) . . . . ?
C18 N11 C10 O9 -174.4(3) . . . . ?
C7 N11 C10 O9 1.1(4) . . . . ?
C110 N109 C108 O132 175.9(4) . . . . ?
C117 N109 C108 O132 8.8(6) . . . . ?
C110 N109 C108 O107 -2.5(4) . . . . ?
C117 N109 C108 O107 -169.6(3) . . . . ?
C106 O107 C108 O132 174.1(3) . . . . ?
C106 O107 C108 N109 -7.3(4) . . . . ?
C122 O121 C120 O123 -3.0(6) . . . . ?
C122 O121 C120 C119 176.9(3) . . . . ?
C89 O88 C87 O90 3.6(6) . . . . ?
C89 O88 C87 C86 -175.3(3) . . . . ?
N11 C7 C1 C2 -144.7(4) . . . . ?
C8 C7 C1 C2 98.6(4) . . . . ?
N11 C7 C1 C6 35.8(5) . . . . ?
C8 C7 C1 C6 -80.9(5) . . . . ?
C84 N75 C76 O99 10.2(6) . . . . ?
C74 N75 C76 O99 176.1(4) . . . . ?
C84 N75 C76 O77 -168.0(3) . . . . ?
C74 N75 C76 O77 -2.1(4) . . . . ?
C73 O77 C76 O99 173.0(3) . . . . ?
C73 O77 C76 N75 -8.6(4) . . . . ?
C108 N109 C110 C100 -115.9(4) . . . . ?
C117 N109 C110 C100 51.4(5) . . . . ?
C108 N109 C110 C106 10.1(4) . . . . ?
C117 N109 C110 C106 177.4(3) . . . . ?
C105 C100 C110 N109 43.5(5) . . . . ?
C101 C100 C110 N109 -134.2(4) . . . . ?
C105 C100 C110 C106 -72.0(5) . . . . ?
C101 C100 C110 C106 110.3(4) . . . . ?
C35 C34 C39 C38 -0.2(6) . . . . ?
C41 C34 C39 C38 178.1(4) . . . . ?
C108 O107 C106 C111 140.2(3) . . . . ?
C108 O107 C106 C110 13.2(4) . . . . ?
C116 C111 C106 O107 -31.9(5) . . . . ?
C112 C111 C106 O107 146.9(4) . . . . ?
C116 C111 C106 C110 87.1(5) . . . . ?
C112 C111 C106 C110 -94.1(4) . . . . ?
N109 C110 C106 O107 -13.4(3) . . . . ?
C100 C110 C106 O107 108.4(4) . . . . ?
N109 C110 C106 C111 -134.4(3) . . . . ?
C100 C110 C106 C111 -12.6(5) . . . . ?
C10 O9 C8 C12 136.2(3) . . . . ?
C10 O9 C8 C7 10.1(4) . . . . ?
N11 C7 C8 O9 -8.7(3) . . . . ?
C1 C7 C8 O9 115.3(3) . . . . ?
N11 C7 C8 C12 -129.1(3) . . . . ?
C1 C7 C8 C12 -5.2(5) . . . . ?
C43 O44 C40 C45 139.5(3) . . . . ?
C43 O44 C40 C41 12.5(4) . . . . ?
C50 C45 C40 O44 -33.5(5) . . . . ?
C46 C45 C40 O44 144.4(3) . . . . ?
C50 C45 C40 C41 85.0(5) . . . . ?
C46 C45 C40 C41 -97.1(4) . . . . ?
C43 N42 C41 C34 -117.9(4) . . . . ?
C51 N42 C41 C34 54.8(5) . . . . ?
C43 N42 C41 C40 7.4(4) . . . . ?
C51 N42 C41 C40 -179.8(3) . . . . ?
C35 C34 C41 N42 -139.7(4) . . . . ?
C39 C34 C41 N42 42.1(5) . . . . ?
C35 C34 C41 C40 104.3(4) . . . . ?
C39 C34 C41 C40 -73.9(5) . . . . ?
O44 C40 C41 N42 -11.5(3) . . . . ?
C45 C40 C41 N42 -132.4(3) . . . . ?
O44 C40 C41 C34 111.0(4) . . . . ?
C45 C40 C41 C34 -9.9(5) . . . . ?
C108 N109 C117 C118 -141.1(4) . . . . ?
C110 N109 C117 C118 52.9(5) . . . . ?
C68 C67 C72 C71 0.5(6) . . . . ?
C74 C67 C72 C71 -177.4(4) . . . . ?
C101 C100 C105 C104 -0.4(6) . . . . ?
C110 C100 C105 C104 -178.1(4) . . . . ?
C83 C78 C79 C80 1.2(6) . . . . ?
C73 C78 C79 C80 -179.1(4) . . . . ?
C114 C115 C116 C111 0.6(7) . . . . ?
C112 C111 C116 C115 -1.1(6) . . . . ?
C106 C111 C116 C115 177.8(4) . . . . ?
C76 O77 C73 C78 141.4(3) . . . . ?
C76 O77 C73 C74 14.8(4) . . . . ?
C83 C78 C73 O77 -29.8(5) . . . . ?
C79 C78 C73 O77 150.5(4) . . . . ?
C83 C78 C73 C74 88.9(5) . . . . ?
C79 C78 C73 C74 -90.7(4) . . . . ?
C14 C13 C12 C17 2.2(6) . . . . ?
C14 C13 C12 C8 -176.9(4) . . . . ?
O9 C8 C12 C17 -36.2(5) . . . . ?
C7 C8 C12 C17 81.6(5) . . . . ?
O9 C8 C12 C13 142.8(4) . . . . ?
C7 C8 C12 C13 -99.4(4) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C7 C1 C6 C5 179.0(4) . . . . ?
C1 C6 C5 C4 -0.7(7) . . . . ?
O123 C120 C119 C118 41.3(6) . . . . ?
O121 C120 C119 C118 -138.6(3) . . . . ?
C61 C60 C65 C64 -1.0(7) . . . . ?
C56 C60 C65 C64 177.7(4) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C7 C1 C2 C3 -178.2(4) . . . . ?
C43 N42 C51 C52 -136.6(4) . . . . ?
C41 N42 C51 C52 51.6(5) . . . . ?
C48 C49 C50 C45 -0.6(7) . . . . ?
C46 C45 C50 C49 -1.2(6) . . . . ?
C40 C45 C50 C49 176.7(4) . . . . ?
C50 C45 C46 C47 2.1(6) . . . . ?
C40 C45 C46 C47 -175.9(4) . . . . ?
C76 N75 C74 C67 -115.0(4) . . . . ?
C84 N75 C74 C67 51.0(5) . . . . ?
C76 N75 C74 C73 10.6(4) . . . . ?
C84 N75 C74 C73 176.7(3) . . . . ?
C68 C67 C74 N75 -132.7(4) . . . . ?
C72 C67 C74 N75 45.2(5) . . . . ?
C68 C67 C74 C73 112.0(4) . . . . ?
C72 C67 C74 C73 -70.1(5) . . . . ?
O77 C73 C74 N75 -14.6(3) . . . . ?
C78 C73 C74 N75 -135.9(3) . . . . ?
O77 C73 C74 C67 107.1(4) . . . . ?
C78 C73 C74 C67 -14.1(5) . . . . ?
O57 C54 C53 C52 51.2(6) . . . . ?
O55 C54 C53 C52 -129.6(4) . . . . ?
C6 C5 C4 C3 0.9(7) . . . . ?
C72 C67 C68 C69 -0.5(6) . . . . ?
C74 C67 C68 C69 177.5(4) . . . . ?
C17 C16 C15 C14 1.4(7) . . . . ?
N109 C117 C118 C124 -172.8(3) . . . . ?
N109 C117 C118 C119 62.6(4) . . . . ?
C120 C119 C118 C117 -160.8(3) . . . . ?
C120 C119 C118 C124 77.1(5) . . . . ?
C81 C82 C83 C78 1.3(7) . . . . ?
C79 C78 C83 C82 -1.5(7) . . . . ?
C73 C78 C83 C82 178.8(4) . . . . ?
C28 C27 C32 C31 -1.6(7) . . . . ?
C23 C27 C32 C31 175.5(4) . . . . ?
O24 C21 C20 C19 47.3(6) . . . . ?
O22 C21 C20 C19 -132.1(4) . . . . ?
C18 C19 C20 C21 -157.9(3) . . . . ?
C25 C19 C20 C21 79.4(5) . . . . ?
C34 C39 C38 C37 -0.1(7) . . . . ?
C16 C15 C14 C13 -0.7(7) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C39 C38 C37 C36 0.7(7) . . . . ?
C76 N75 C84 C85 -143.5(4) . . . . ?
C74 N75 C84 C85 51.9(5) . . . . ?
C15 C16 C17 C12 -0.3(6) . . . . ?
C13 C12 C17 C16 -1.4(6) . . . . ?
C8 C12 C17 C16 177.6(4) . . . . ?
C116 C111 C112 C113 1.1(6) . . . . ?
C106 C111 C112 C113 -177.8(4) . . . . ?
N42 C51 C52 C58 -172.5(3) . . . . ?
N42 C51 C52 C53 63.2(5) . . . . ?
C54 C53 C52 C51 -163.0(3) . . . . ?
C54 C53 C52 C58 75.4(5) . . . . ?
N75 C84 C85 C91 -170.1(4) . . . . ?
N75 C84 C85 C86 66.4(4) . . . . ?
C105 C100 C101 C102 -0.1(7) . . . . ?
C110 C100 C101 C102 177.8(4) . . . . ?
C10 N11 C18 C19 -134.0(4) . . . . ?
C7 N11 C18 C19 51.0(5) . . . . ?
C25 C19 C18 N11 -176.7(3) . . . . ?
C20 C19 C18 N11 58.6(5) . . . . ?
C21 O22 C23 C27 -148.3(4) . . . . ?
C32 C27 C23 O22 20.4(6) . . . . ?
C28 C27 C23 O22 -162.5(4) . . . . ?
O90 C87 C86 C85 38.7(6) . . . . ?
O88 C87 C86 C85 -142.4(4) . . . . ?
C84 C85 C86 C87 -167.7(3) . . . . ?
C91 C85 C86 C87 69.2(5) . . . . ?
C54 O55 C56 C60 -143.7(4) . . . . ?
C65 C60 C56 O55 12.0(6) . . . . ?
C61 C60 C56 O55 -169.3(4) . . . . ?
C111 C112 C113 C114 -0.6(7) . . . . ?
C18 C19 C25 C26 170.9(4) . . . . ?
C20 C19 C25 C26 -65.0(5) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C39 C34 C35 C36 -0.1(6) . . . . ?
C41 C34 C35 C36 -178.4(4) . . . . ?
C83 C82 C81 C80 -0.6(7) . . . . ?
C45 C46 C47 C48 -1.2(7) . . . . ?
C32 C27 C28 C29 1.8(7) . . . . ?
C23 C27 C28 C29 -175.5(4) . . . . ?
C112 C113 C114 C115 0.2(7) . . . . ?
C116 C115 C114 C113 -0.2(7) . . . . ?
C78 C79 C80 C81 -0.6(7) . . . . ?
C82 C81 C80 C79 0.3(7) . . . . ?
C67 C72 C71 C70 -0.4(7) . . . . ?
C100 C105 C104 C103 0.5(7) . . . . ?
C120 O121 C122 C126 -134.5(4) . . . . ?
C127 C126 C122 O121 -1.3(7) . . . . ?
C131 C126 C122 O121 177.0(4) . . . . ?
C51 C52 C58 C59 169.8(4) . . . . ?
C53 C52 C58 C59 -67.4(5) . . . . ?
C46 C47 C48 C49 -0.7(7) . . . . ?
C50 C49 C48 C47 1.5(7) . . . . ?
C105 C104 C103 C102 -0.2(7) . . . . ?
C65 C60 C61 C62 1.3(7) . . . . ?
C56 C60 C61 C62 -177.4(5) . . . . ?
C72 C71 C70 C69 0.4(8) . . . . ?
C117 C118 C124 C125 174.9(4) . . . . ?
C119 C118 C124 C125 -62.0(6) . . . . ?
C27 C32 C31 C30 0.7(8) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C127 C126 C131 C130 2.0(8) . . . . ?
C122 C126 C131 C130 -176.4(5) . . . . ?
C71 C70 C69 C68 -0.3(8) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C38 C37 C36 C35 -1.0(7) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C98 C93 C94 C95 0.7(7) . . . . ?
C89 C93 C94 C95 178.1(5) . . . . ?
C84 C85 C91 C92 72.1(6) . . . . ?
C86 C85 C91 C92 -165.6(5) . . . . ?
C94 C93 C98 C97 -1.0(7) . . . . ?
C89 C93 C98 C97 -178.5(5) . . . . ?
C128 C129 C130 C131 2.6(9) . . . . ?
C126 C131 C130 C129 -2.8(9) . . . . ?
C131 C126 C127 C128 -0.9(9) . . . . ?
C122 C126 C127 C128 177.3(6) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C31 C30 C29 C28 0.2(8) . . . . ?
C60 C65 C64 C63 0.3(8) . . . . ?
C93 C98 C97 C96 1.3(8) . . . . ?
C95 C96 C97 C98 -1.3(8) . . . . ?
C97 C96 C95 C94 0.9(8) . . . . ?
C93 C94 C95 C96 -0.7(8) . . . . ?
C104 C103 C102 C101 -0.2(8) . . . . ?
C100 C101 C102 C103 0.4(8) . . . . ?
C60 C61 C62 C63 -0.9(9) . . . . ?
C87 O88 C89 C93 -81.1(5) . . . . ?
C94 C93 C89 O88 127.2(5) . . . . ?
C98 C93 C89 O88 -55.4(6) . . . . ?
C61 C62 C63 C64 0.2(9) . . . . ?
C65 C64 C63 C62 0.2(9) . . . . ?
C130 C129 C128 C127 -1.6(10) . . . . ?
C126 C127 C128 C129 0.8(11) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        
'Benzyl 3-(((4S,5R)-2-oxo-4,5-diphenyloxazolidin-3-yl)methyl)pentanoate'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_20pr012_absorption
_database_code_depnum_ccdc_archive 'CCDC 2031380'
loop_
_audit_author_name
_audit_author_address
'Simon Grabowsky'
;University of Bernrsity of Bern, Department of Chemistry and Biochemistry
Switzerland
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
'Ethyl 2-((8R,9S,13S,14S,16S,17S)-17-((tert-butyldimethylsilyl)oxy)-3-methoxy- 13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)acetate'
_chemical_formula_moiety         'C29 H46 O4 Si'
_chemical_formula_sum            'C29 H46 O4 Si'
_chemical_formula_weight         486.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H46O4Si
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'
Si Si 0.2541 0.3302 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.44725(4)
_cell_length_b                   10.18619(6)
_cell_length_c                   22.76512(12)
_cell_angle_alpha                101.7853(5)
_cell_angle_beta                 91.4615(5)
_cell_angle_gamma                98.5773(5)
_cell_volume                     1444.746(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24477
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      78.7530
_cell_measurement_theta_min      3.9610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 0 0.0348
0 -6 0 0.0149
0 6 4 0.0331
-4 0 3 0.1040
0 0 -14 0.0231
3 -3 -7 0.0894
3 -5 -1 0.0773
1 -5 11 0.0355
0 2 13 0.0203
-2 6 -3 0.0644

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0008 5.9985 0.0027 0.3381 -0.1208 -0.8671
0.0008 -5.9985 -0.0027 -0.3381 0.1208 0.8671
-0.0009 5.9981 4.0033 0.2156 -0.3567 -0.9451
-4.0006 0.0032 2.9934 0.6006 -0.6350 0.4399
0.0005 0.0016 -14.0021 0.4285 0.8258 0.2728
3.0011 -3.0012 -6.9971 -0.4741 0.8168 0.1962
3.0011 -5.0014 -0.9971 -0.7704 0.5031 0.3683
1.0004 -5.0009 11.0011 -0.7915 -0.4337 0.3837
-0.0008 1.9981 13.0028 -0.2852 -0.8070 -0.5424
-2.0009 6.0007 -3.0013 0.7761 -0.1728 -0.5595

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29329
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         3.974
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00   8.00   0.50    1.00    --  -21.00 103.00 -66.00  128
  2  ω     42.00 107.00   0.50    5.00    --  113.25-103.00-168.00  130
  3  ω    106.00 171.00   0.50    5.00    --  113.25 103.00 -66.00  130
  4  ω    -68.00 -12.00   0.50    1.00    --  -21.00 125.00 -30.00  112
  5  ω    -68.00 -12.00   0.50    1.00    --  -21.00 125.00 -90.00  112
  6  ω    -93.00  -5.00   0.50    1.00    --  -21.00 -57.00-180.00  176
  7  ω    -26.00  23.00   0.50    1.00    --   47.89 -19.00 -90.00   98
  8  ω     33.00 121.00   0.50    1.00    --   47.89  57.00  30.00  176
  9  ω    -26.00  23.00   0.50    1.00    --   47.89 -19.00-180.00   98
 10  ω    -26.00  23.00   0.50    1.00    --   47.89 -19.00-120.00   98
 11  ω    -26.00  23.00   0.50    1.00    --   47.89 -19.00  60.00   98
 12  ω     15.00  84.00   0.50    1.00    --   47.89-103.00-168.00  138
 13  ω    101.00 171.00   0.50    5.00    --  113.25  30.00 120.00  140
 14  ω     42.00 102.00   0.50    5.00    --  113.25 -77.00 120.00  120
 15  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00-150.00   52
 16  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00 -30.00  128
 17  ω     91.00 171.00   0.50    5.00    --  113.25  77.00 -30.00  160
 18  ω     91.00 171.00   0.50    5.00    --  113.25  77.00-150.00  160
 19  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00-180.00  128
 20  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 120.00   52
 21  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00   0.00   52
 22  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00  90.00  128
 23  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 -30.00   52
 24  ω     42.00 112.00   0.50    5.00    --  113.25-125.00  90.00  140
 25  ω    100.00 171.00   0.50    5.00    --  113.25  15.00-120.00  142
 26  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00-150.00  128
 27  ω     97.00 171.00   0.50    5.00    --  113.25  61.00 150.00  148
 28  ω    100.00 171.00   0.50    5.00    --  113.25  15.00 -60.00  142
 29  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00 -90.00  128
 30  ω    101.00 171.00   0.50    5.00    --  113.25  30.00 -90.00  140
 31  ω    101.00 171.00   0.50    5.00    --  113.25  45.00  30.00  140
 32  ω     42.00 112.00   0.50    5.00    --  113.25-125.00-180.00  140
 33  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00  90.00   52
 34  ω     42.00 112.00   0.50    5.00    --  113.25-125.00  60.00  140
 35  ω     95.00 171.00   0.50    5.00    --  113.25 125.00 -30.00  152
 36  ω    101.00 171.00   0.50    5.00    --  113.25  30.00   0.00  140
 37  ω     42.00 112.00   0.50    5.00    --  113.25-125.00 120.00  140
 38  ω     97.00 171.00   0.50    5.00    --  113.25  61.00  90.00  148
 39  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00 -60.00  128
 40  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00-120.00   52
 41  ω     42.00 102.00   0.50    5.00    --  113.25 -77.00 -30.00  120
 42  ω     42.00  68.00   0.50    5.00    --  113.25 -61.00 -90.00   52
 43  ω    -68.00 -12.00   0.50    1.00    --  -21.00 125.00 150.00  112
 44  ω     26.00 121.00   0.50    1.00    --   47.89  77.00  90.00  190
 45  ω     33.00 121.00   0.50    1.00    --   47.89  57.00 -90.00  176
 46  ω     26.00 121.00   0.50    1.00    --   47.89  77.00-180.00  190
 47  ω     26.00 121.00   0.50    1.00    --   47.89  77.00  30.00  190
 48  ω     26.00 121.00   0.50    1.00    --   47.89  77.00 120.00  190
 49  ω     26.00 110.00   0.50    1.00    --   47.89  77.00-120.00  168
 50  ω     26.00 121.00   0.50    1.00    --   47.89  77.00 -60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1729792000
_diffrn_orient_matrix_UB_12      0.0563513000
_diffrn_orient_matrix_UB_13      -0.0306044000
_diffrn_orient_matrix_UB_21      0.1145732000
_diffrn_orient_matrix_UB_22      -0.0200911000
_diffrn_orient_matrix_UB_23      -0.0589725000
_diffrn_orient_matrix_UB_31      -0.1246691000
_diffrn_orient_matrix_UB_32      -0.1445656000
_diffrn_orient_matrix_UB_33      -0.0195065000
_diffrn_oxdiff_digest_frames     
;
013244d805f3bce19929e5bf7ae48919fa0644402f9
;
_diffrn_oxdiff_digest_hkl        
;
01242369a0dbfcfe40deb7ff6df98c50373c03
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.717
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                9500
_reflns_number_total             9878
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 3694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+0.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1512
_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:
 C17B(H17C), C10B(H10C), C11B(H11C), C9B(H9B), C8A(H8A), C15A(H15A),
 C16B(H16B), C7A(H7A), C16A(H16A), C14A(H14A)
2.b Secondary CH2 refined with riding coordinates:
 C15B(H15B,H15C), C11A(H11A,H11B), C12A(H12A,H12B), C14B(H14B,H14C), C8B(H8BA,
 H8BB), C13B(H13A,H13B), C7B(H7BA,H7BB), C9A(H9AA,H9AB), C20B(H20C,H20D),
 C10A(H10A,H10B), C17A(H17A,H17B), C22B(H22C,H22D), C20A(H20A,H20B), C22A(H22A,
 H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C2B(H2B), C6B(H6B), C5B(H5B), C2A(H2A), C3A(H3A)
2.d Idealised Me refined as rotating group:
 C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C18A(H18A,H18B,H18C), C19A(H19A,
 H19B,H19C), C24B(H24D,H24E,H24F), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C),
 C24A(H24A,H24B,H24C), C29A(H29A,H29B,H29C), C28B(H28D,H28E,H28F), C25A(H25A,
 H25B,H25C), C25B(H25D,H25E,H25F), C29B(H29D,H29E,H29F), C27B(H27D,H27E,H27F),
 C23B(H23D,H23E,H23F), C23A(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
Si1A Si 0.06463(15) 0.28762(10) 0.80054(5) 0.0401(2) Uani 1 1 d . . . . .
Si52 Si 0.60393(14) 0.38814(12) 0.09700(4) 0.0421(3) Uani 1 1 d . . . . .
O65 O 0.9961(4) 0.1472(3) 0.58220(11) 0.0358(5) Uani 1 1 d . . . . .
O51 O 0.4763(4) 0.3776(3) 0.15773(11) 0.0375(5) Uani 1 1 d . . . . .
O4A O 0.2707(4) 0.3725(3) 0.77564(12) 0.0399(6) Uani 1 1 d . . . . .
O61 O 0.1868(5) 0.8527(3) 0.24515(15) 0.0496(7) Uani 1 1 d . . . . .
O1A O 0.3324(5) 0.8677(3) 0.38850(12) 0.0475(7) Uani 1 1 d . . . . .
O64 O 0.0028(4) 0.6658(3) 0.26697(15) 0.0464(7) Uani 1 1 d . . . . .
C17B C 0.5273(5) 0.4484(4) 0.21845(14) 0.0307(7) Uani 1 1 d . . . . .
H17C H 0.651449 0.517660 0.219707 0.037 Uiso 1 1 calc R . . . .
C10B C 0.8027(5) 0.3468(3) 0.37419(14) 0.0277(6) Uani 1 1 d . . . . .
H10C H 0.905251 0.429537 0.377090 0.033 Uiso 1 1 calc R . . . .
C13A C 0.3099(5) 0.5172(3) 0.69907(15) 0.0313(7) Uani 1 1 d . . . . .
C15B C 0.3555(5) 0.5142(4) 0.31291(14) 0.0317(7) Uani 1 1 d . . . . .
H15B H 0.364903 0.604782 0.337571 0.038 Uiso 1 1 calc R . . . .
H15C H 0.233059 0.457257 0.323137 0.038 Uiso 1 1 calc R . . . .
C1B C 0.9540(5) 0.1870(3) 0.52976(15) 0.0304(6) Uani 1 1 d . . . . .
C12B C 0.5689(5) 0.3559(3) 0.26139(14) 0.0284(6) Uani 1 1 d . . . . .
C11B C 0.5554(5) 0.4544(3) 0.32175(14) 0.0277(6) Uani 1 1 d . . . . .
H11C H 0.673230 0.528801 0.324642 0.033 Uiso 1 1 calc R . . . .
C4A C 0.2842(5) 0.7315(3) 0.54988(15) 0.0308(6) Uani 1 1 d . . . . .
C6A C 0.4852(6) 0.8640(4) 0.48730(17) 0.0370(7) Uani 1 1 d . . . . .
H6A H 0.606300 0.921381 0.481864 0.044 Uiso 1 1 calc R . . . .
C21B C 0.1603(6) 0.7234(4) 0.25085(16) 0.0348(7) Uani 1 1 d . . . . .
C9B C 0.5839(5) 0.3908(3) 0.37593(14) 0.0271(6) Uani 1 1 d . . . . .
H9B H 0.477143 0.309840 0.372164 0.032 Uiso 1 1 calc R . . . .
C11A C 0.1228(5) 0.5475(4) 0.60402(16) 0.0353(7) Uani 1 1 d . . . . .
H11A H 0.188067 0.482198 0.576373 0.042 Uiso 1 1 calc R . . . .
H11B H -0.016033 0.548018 0.586733 0.042 Uiso 1 1 calc R . . . .
C2B C 0.7963(5) 0.2676(3) 0.53114(14) 0.0298(6) Uani 1 1 d . . . . .
H2B H 0.723637 0.286889 0.565834 0.036 Uiso 1 1 calc R . . . .
C3B C 0.7458(5) 0.3198(3) 0.48154(15) 0.0285(6) Uani 1 1 d . . . . .
C5A C 0.4662(5) 0.8180(4) 0.54130(17) 0.0351(7) Uani 1 1 d . . . . .
C8A C 0.4617(5) 0.7039(3) 0.64637(15) 0.0318(7) Uani 1 1 d . . . . .
H8A H 0.546089 0.639212 0.624753 0.038 Uiso 1 1 calc R . . . .
C12A C 0.0993(5) 0.4999(4) 0.66393(16) 0.0340(7) Uani 1 1 d . . . . .
H12A H 0.005696 0.551583 0.688267 0.041 Uiso 1 1 calc R . . . .
H12B H 0.036051 0.404926 0.655801 0.041 Uiso 1 1 calc R . . . .
C4B C 0.8502(5) 0.2880(3) 0.42877(14) 0.0286(6) Uani 1 1 d . . . . .
O2A O 0.9027(7) 0.7004(5) 0.8615(2) 0.0775(11) Uani 1 1 d . . . . .
C14B C 0.8327(5) 0.2527(3) 0.31411(14) 0.0304(7) Uani 1 1 d . . . . .
H14B H 0.976319 0.234828 0.313602 0.036 Uiso 1 1 calc R . . . .
H14C H 0.740611 0.166743 0.310877 0.036 Uiso 1 1 calc R . . . .
C1A C 0.3277(6) 0.8258(4) 0.44216(16) 0.0357(7) Uani 1 1 d . . . . .
C6B C 1.0564(5) 0.1534(4) 0.47737(16) 0.0355(7) Uani 1 1 d . . . . .
H6B H 1.158666 0.097392 0.475331 0.043 Uiso 1 1 calc R . . . .
C15A C 0.3019(6) 0.5071(4) 0.76565(16) 0.0389(8) Uani 1 1 d . . . . .
H15A H 0.191423 0.555289 0.784134 0.047 Uiso 1 1 calc R . . . .
C8B C 0.5657(5) 0.4851(4) 0.43572(15) 0.0317(7) Uani 1 1 d . . . . .
H8BA H 0.433269 0.519383 0.435537 0.038 Uiso 1 1 calc R . . . .
H8BB H 0.678486 0.561877 0.441695 0.038 Uiso 1 1 calc R . . . .
C16B C 0.3433(5) 0.5178(4) 0.24521(14) 0.0307(7) Uani 1 1 d . . . . .
H16B H 0.210897 0.463020 0.226739 0.037 Uiso 1 1 calc R . . . .
C18B C 0.3968(5) 0.2308(4) 0.25008(15) 0.0328(7) Uani 1 1 d . . . . .
H18D H 0.261457 0.259210 0.249648 0.049 Uiso 1 1 calc GR . . . .
H18E H 0.407337 0.181505 0.281475 0.049 Uiso 1 1 calc GR . . . .
H18F H 0.413904 0.173326 0.212046 0.049 Uiso 1 1 calc GR . . . .
C13B C 0.7859(5) 0.3132(4) 0.25964(14) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.891503 0.391526 0.259288 0.035 Uiso 1 1 calc R . . . .
H13B H 0.793266 0.246446 0.222988 0.035 Uiso 1 1 calc R . . . .
C5B C 1.0037(5) 0.2048(4) 0.42772(16) 0.0352(7) Uani 1 1 d . . . . .
H5B H 1.073384 0.182816 0.392649 0.042 Uiso 1 1 calc R . . . .
C2A C 0.1479(6) 0.7390(4) 0.45010(16) 0.0370(7) Uani 1 1 d . . . . .
H2A H 0.041160 0.711863 0.419883 0.044 Uiso 1 1 calc R . . . .
C3A C 0.1282(6) 0.6928(4) 0.50324(16) 0.0341(7) Uani 1 1 d . . . . .
H3A H 0.007398 0.634254 0.507964 0.041 Uiso 1 1 calc R . . . .
C7B C 0.5775(5) 0.4104(4) 0.48706(15) 0.0323(7) Uani 1 1 d . . . . .
H7BA H 0.604401 0.476791 0.524658 0.039 Uiso 1 1 calc R . . . .
H7BB H 0.442201 0.355315 0.488653 0.039 Uiso 1 1 calc R . . . .
C9A C 0.5812(6) 0.8464(4) 0.65088(17) 0.0394(8) Uani 1 1 d . . . . .
H9AA H 0.706206 0.860011 0.677423 0.047 Uiso 1 1 calc R . . . .
H9AB H 0.493724 0.912833 0.667570 0.047 Uiso 1 1 calc R . . . .
C7A C 0.2521(5) 0.6876(4) 0.60963(15) 0.0327(7) Uani 1 1 d . . . . .
H7A H 0.170405 0.751686 0.632919 0.039 Uiso 1 1 calc R . . . .
C26A C 0.1526(7) 0.1270(4) 0.81293(18) 0.0430(8) Uani 1 1 d . . . . .
C16A C 0.5200(7) 0.5832(4) 0.79390(19) 0.0468(9) Uani 1 1 d . . . . .
H16A H 0.616900 0.516706 0.789490 0.056 Uiso 1 1 calc R . . . .
C14A C 0.4142(6) 0.6661(4) 0.70639(15) 0.0342(7) Uani 1 1 d . . . . .
H14A H 0.311409 0.722037 0.724216 0.041 Uiso 1 1 calc R . . . .
C19B C 1.1581(7) 0.0662(4) 0.58145(18) 0.0422(8) Uani 1 1 d . . . . .
H19D H 1.120355 -0.016463 0.551813 0.063 Uiso 1 1 calc GR . . . .
H19E H 1.175982 0.045107 0.620298 0.063 Uiso 1 1 calc GR . . . .
H19F H 1.287092 0.115252 0.571713 0.063 Uiso 1 1 calc GR . . . .
C20B C 0.3542(6) 0.6606(4) 0.23334(18) 0.0375(7) Uani 1 1 d . . . . .
H20C H 0.476200 0.718181 0.255662 0.045 Uiso 1 1 calc R . . . .
H20D H 0.372680 0.657160 0.190922 0.045 Uiso 1 1 calc R . . . .
C21A C 0.7460(9) 0.7089(5) 0.8890(2) 0.0554(11) Uani 1 1 d . . . . .
C10A C 0.6432(6) 0.8655(4) 0.58871(18) 0.0401(8) Uani 1 1 d . . . . .
H10A H 0.693501 0.960966 0.590714 0.048 Uiso 1 1 calc R . . . .
H10B H 0.758133 0.815972 0.577021 0.048 Uiso 1 1 calc R . . . .
C18A C 0.4445(6) 0.4159(4) 0.66648(17) 0.0377(8) Uani 1 1 d . . . . .
H18A H 0.397027 0.327618 0.674341 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.588814 0.444941 0.680683 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.431729 0.411914 0.624014 0.057 Uiso 1 1 calc GR . . . .
C17A C 0.5940(7) 0.6854(4) 0.75433(18) 0.0443(9) Uani 1 1 d . . . . .
H17A H 0.617480 0.777566 0.777921 0.053 Uiso 1 1 calc R . . . .
H17B H 0.723110 0.665991 0.735909 0.053 Uiso 1 1 calc R . . . .
C19A C 0.5141(9) 0.9567(6) 0.3790(2) 0.0653(14) Uani 1 1 d . . . . .
H19A H 0.496179 0.982502 0.341196 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.634540 0.911376 0.378731 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.534453 1.036270 0.410811 0.098 Uiso 1 1 calc GR . . . .
C22B C 0.0088(8) 0.9233(5) 0.2581(3) 0.0596(12) Uani 1 1 d . . . . .
H22C H 0.058728 1.018796 0.274540 0.072 Uiso 1 1 calc R . . . .
H22D H -0.071909 0.886542 0.288112 0.072 Uiso 1 1 calc R . . . .
C26B C 0.5644(8) 0.2099(6) 0.0499(2) 0.0631(13) Uani 1 1 d . . . . .
O3A O 0.7375(10) 0.7716(7) 0.9424(2) 0.115(2) Uani 1 1 d . . . . .
C24B C 0.8899(7) 0.4545(7) 0.1152(2) 0.0645(14) Uani 1 1 d . . . . .
H24D H 0.905836 0.542154 0.141699 0.097 Uiso 1 1 calc GR . . . .
H24E H 0.958220 0.462291 0.078790 0.097 Uiso 1 1 calc GR . . . .
H24F H 0.952276 0.393091 0.134363 0.097 Uiso 1 1 calc GR . . . .
C27A C 0.2087(11) 0.0440(6) 0.7540(2) 0.0679(14) Uani 1 1 d . . . . .
H27A H 0.088322 0.021883 0.726044 0.102 Uiso 1 1 calc GR . . . .
H27B H 0.251749 -0.038134 0.760810 0.102 Uiso 1 1 calc GR . . . .
H27C H 0.321521 0.095715 0.737769 0.102 Uiso 1 1 calc GR . . . .
C28A C -0.0265(11) 0.0439(6) 0.8394(3) 0.0760(17) Uani 1 1 d . . . . .
H28A H -0.051428 0.092476 0.878658 0.114 Uiso 1 1 calc GR . . . .
H28B H 0.012076 -0.042181 0.842203 0.114 Uiso 1 1 calc GR . . . .
H28C H -0.151907 0.029368 0.813711 0.114 Uiso 1 1 calc GR . . . .
C20A C 0.5209(10) 0.6456(6) 0.8594(2) 0.0667(13) Uani 1 1 d . . . . .
H20A H 0.459584 0.576701 0.880360 0.080 Uiso 1 1 calc R . . . .
H20B H 0.432911 0.716054 0.864515 0.080 Uiso 1 1 calc R . . . .
C24A C -0.1615(7) 0.2418(7) 0.7427(3) 0.0713(16) Uani 1 1 d . . . . .
H24A H -0.226647 0.320334 0.742149 0.107 Uiso 1 1 calc GR . . . .
H24B H -0.262345 0.171424 0.752647 0.107 Uiso 1 1 calc GR . . . .
H24C H -0.111102 0.210101 0.703885 0.107 Uiso 1 1 calc GR . . . .
C29A C 0.3463(9) 0.1623(7) 0.8562(3) 0.0741(16) Uani 1 1 d . . . . .
H29A H 0.452740 0.221546 0.841338 0.111 Uiso 1 1 calc GR . . . .
H29B H 0.398768 0.080618 0.859624 0.111 Uiso 1 1 calc GR . . . .
H29C H 0.309605 0.207000 0.895017 0.111 Uiso 1 1 calc GR . . . .
C28B C 0.6841(9) 0.2070(8) -0.0076(2) 0.082(2) Uani 1 1 d . . . . .
H28D H 0.645844 0.274709 -0.027771 0.123 Uiso 1 1 calc GR . . . .
H28E H 0.648899 0.118967 -0.033667 0.123 Uiso 1 1 calc GR . . . .
H28F H 0.832524 0.225333 0.002538 0.123 Uiso 1 1 calc GR . . . .
C25A C -0.0149(12) 0.3879(6) 0.8720(3) 0.0797(19) Uani 1 1 d . . . . .
H25A H 0.098088 0.404254 0.902134 0.120 Uiso 1 1 calc GR . . . .
H25B H -0.136852 0.338062 0.885135 0.120 Uiso 1 1 calc GR . . . .
H25C H -0.046758 0.473050 0.865392 0.120 Uiso 1 1 calc GR . . . .
C25B C 0.4882(10) 0.5028(9) 0.0559(3) 0.083(2) Uani 1 1 d . . . . .
H25D H 0.342966 0.467142 0.044797 0.124 Uiso 1 1 calc GR . . . .
H25E H 0.562770 0.508895 0.020299 0.124 Uiso 1 1 calc GR . . . .
H25F H 0.499293 0.591537 0.081278 0.124 Uiso 1 1 calc GR . . . .
C29B C 0.6505(14) 0.1134(8) 0.0848(3) 0.090(2) Uani 1 1 d . . . . .
H29D H 0.796086 0.146297 0.096578 0.135 Uiso 1 1 calc GR . . . .
H29E H 0.636659 0.024296 0.059577 0.135 Uiso 1 1 calc GR . . . .
H29F H 0.572674 0.109380 0.119920 0.135 Uiso 1 1 calc GR . . . .
C27B C 0.3312(11) 0.1627(10) 0.0329(3) 0.100(3) Uani 1 1 d . . . . .
H27D H 0.255237 0.165402 0.068777 0.150 Uiso 1 1 calc GR . . . .
H27E H 0.310628 0.071459 0.009608 0.150 Uiso 1 1 calc GR . . . .
H27F H 0.280871 0.221472 0.009725 0.150 Uiso 1 1 calc GR . . . .
C23B C -0.1273(11) 0.9091(8) 0.2033(4) 0.0866(19) Uani 1 1 d . . . . .
H23D H -0.044398 0.937159 0.172339 0.130 Uiso 1 1 calc GR . . . .
H23E H -0.234724 0.965014 0.212010 0.130 Uiso 1 1 calc GR . . . .
H23F H -0.191229 0.815963 0.190070 0.130 Uiso 1 1 calc GR . . . .
C22A C 0.9376(14) 0.8323(11) 0.9736(4) 0.108(3) Uani 1 1 d . . . . .
H22A H 1.039356 0.851941 0.944699 0.130 Uiso 1 1 calc R . . . .
H22B H 0.922901 0.917250 1.000351 0.130 Uiso 1 1 calc R . . . .
C23A C 1.0109(19) 0.7446(12) 1.0072(5) 0.144(5) Uani 1 1 d . . . . .
H23A H 1.011939 0.657373 0.981515 0.216 Uiso 1 1 calc GR . . . .
H23B H 0.919769 0.734641 1.039263 0.216 Uiso 1 1 calc GR . . . .
H23C H 1.150694 0.782154 1.023736 0.216 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
Si1A O4A 1.652(3) . ?
Si1A C26A 1.880(4) . ?
Si1A C24A 1.877(5) . ?
Si1A C25A 1.863(5) . ?
Si52 O51 1.641(2) . ?
Si52 C26B 1.887(6) . ?
Si52 C24B 1.871(5) . ?
Si52 C25B 1.863(5) . ?
O65 C1B 1.370(4) . ?
O65 C19B 1.423(4) . ?
O51 C17B 1.428(4) . ?
O4A C15A 1.422(5) . ?
O61 C21B 1.335(5) . ?
O61 C22B 1.449(5) . ?
O1A C1A 1.373(4) . ?
O1A C19A 1.420(5) . ?
O64 C21B 1.200(5) . ?
C17B H17C 0.9800 . ?
C17B C12B 1.534(4) . ?
C17B C16B 1.546(4) . ?
C10B H10C 0.9800 . ?
C10B C9B 1.542(4) . ?
C10B C4B 1.528(4) . ?
C10B C14B 1.536(4) . ?
C13A C12A 1.527(5) . ?
C13A C15A 1.541(5) . ?
C13A C14A 1.538(5) . ?
C13A C18A 1.535(5) . ?
C15B H15B 0.9700 . ?
C15B H15C 0.9700 . ?
C15B C11B 1.531(4) . ?
C15B C16B 1.550(4) . ?
C1B C2B 1.396(5) . ?
C1B C6B 1.384(5) . ?
C12B C11B 1.540(4) . ?
C12B C18B 1.533(5) . ?
C12B C13B 1.525(4) . ?
C11B H11C 0.9800 . ?
C11B C9B 1.525(4) . ?
C4A C5A 1.402(5) . ?
C4A C3A 1.397(5) . ?
C4A C7A 1.526(5) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.404(5) . ?
C6A C1A 1.380(6) . ?
C21B C20B 1.514(5) . ?
C9B H9B 0.9800 . ?
C9B C8B 1.515(4) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.542(5) . ?
C11A C7A 1.521(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.393(5) . ?
C3B C4B 1.396(4) . ?
C3B C7B 1.518(4) . ?
C5A C10A 1.503(5) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.520(5) . ?
C8A C7A 1.540(5) . ?
C8A C14A 1.520(5) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C4B C5B 1.393(4) . ?
O2A C21A 1.207(7) . ?
C14B H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B C13B 1.535(4) . ?
C1A C2A 1.389(5) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.394(5) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.555(6) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C7B 1.525(5) . ?
C16B H16B 0.9800 . ?
C16B C20B 1.525(5) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C5B H5B 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.387(5) . ?
C3A H3A 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.523(5) . ?
C7A H7A 0.9800 . ?
C26A C27A 1.516(6) . ?
C26A C28A 1.538(6) . ?
C26A C29A 1.523(7) . ?
C16A H16A 0.9800 . ?
C16A C17A 1.542(6) . ?
C16A C20A 1.496(6) . ?
C14A H14A 0.9800 . ?
C14A C17A 1.534(5) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21A O3A 1.259(7) . ?
C21A C20A 1.572(8) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B C23B 1.476(9) . ?
C26B C28B 1.535(6) . ?
C26B C29B 1.537(9) . ?
C26B C27B 1.523(8) . ?
O3A C22A 1.445(9) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C23A 1.411(13) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A 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
O4A Si1A C26A 105.12(16) . . ?
O4A Si1A C24A 111.02(19) . . ?
O4A Si1A C25A 110.7(3) . . ?
C24A Si1A C26A 108.7(3) . . ?
C25A Si1A C26A 110.9(2) . . ?
C25A Si1A C24A 110.2(3) . . ?
O51 Si52 C26B 105.50(19) . . ?
O51 Si52 C24B 111.84(17) . . ?
O51 Si52 C25B 109.5(2) . . ?
C24B Si52 C26B 110.9(3) . . ?
C25B Si52 C26B 110.0(3) . . ?
C25B Si52 C24B 109.0(3) . . ?
C1B O65 C19B 116.2(3) . . ?
C17B O51 Si52 129.8(2) . . ?
C15A O4A Si1A 129.5(2) . . ?
C21B O61 C22B 116.2(3) . . ?
C1A O1A C19A 117.1(3) . . ?
O51 C17B H17C 109.2 . . ?
O51 C17B C12B 113.7(3) . . ?
O51 C17B C16B 111.3(3) . . ?
C12B C17B H17C 109.2 . . ?
C12B C17B C16B 104.2(2) . . ?
C16B C17B H17C 109.2 . . ?
C9B C10B H10C 106.6 . . ?
C4B C10B H10C 106.6 . . ?
C4B C10B C9B 111.5(2) . . ?
C4B C10B C14B 113.2(3) . . ?
C14B C10B H10C 106.6 . . ?
C14B C10B C9B 112.0(3) . . ?
C12A C13A C15A 116.7(3) . . ?
C12A C13A C14A 107.8(3) . . ?
C12A C13A C18A 109.7(3) . . ?
C14A C13A C15A 99.9(3) . . ?
C18A C13A C15A 109.5(3) . . ?
C18A C13A C14A 113.0(3) . . ?
H15B C15B H15C 108.9 . . ?
C11B C15B H15B 110.9 . . ?
C11B C15B H15C 110.9 . . ?
C11B C15B C16B 104.4(2) . . ?
C16B C15B H15B 110.9 . . ?
C16B C15B H15C 110.9 . . ?
O65 C1B C2B 115.8(3) . . ?
O65 C1B C6B 124.7(3) . . ?
C6B C1B C2B 119.5(3) . . ?
C17B C12B C11B 99.2(3) . . ?
C18B C12B C17B 109.4(3) . . ?
C18B C12B C11B 113.4(3) . . ?
C13B C12B C17B 115.4(3) . . ?
C13B C12B C11B 108.5(3) . . ?
C13B C12B C18B 110.5(3) . . ?
C15B C11B C12B 103.8(2) . . ?
C15B C11B H11C 106.5 . . ?
C12B C11B H11C 106.5 . . ?
C9B C11B C15B 119.8(2) . . ?
C9B C11B C12B 113.0(3) . . ?
C9B C11B H11C 106.5 . . ?
C5A C4A C7A 121.0(3) . . ?
C3A C4A C5A 117.9(3) . . ?
C3A C4A C7A 121.0(3) . . ?
C5A C6A H6A 119.3 . . ?
C1A C6A H6A 119.3 . . ?
C1A C6A C5A 121.3(3) . . ?
O61 C21B C20B 110.6(3) . . ?
O64 C21B O61 124.1(3) . . ?
O64 C21B C20B 125.3(3) . . ?
C10B C9B H9B 108.6 . . ?
C11B C9B C10B 107.6(2) . . ?
C11B C9B H9B 108.6 . . ?
C8B C9B C10B 109.4(3) . . ?
C8B C9B C11B 113.8(3) . . ?
C8B C9B H9B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C7A C11A H11A 108.7 . . ?
C7A C11A H11B 108.7 . . ?
C7A C11A C12A 114.3(3) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.2(3) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B C4B 119.6(3) . . ?
C2B C3B C7B 118.3(3) . . ?
C4B C3B C7B 122.1(3) . . ?
C4A C5A C6A 119.7(3) . . ?
C4A C5A C10A 122.0(3) . . ?
C6A C5A C10A 118.2(3) . . ?
C9A C8A H8A 108.1 . . ?
C9A C8A C7A 109.6(3) . . ?
C7A C8A H8A 108.1 . . ?
C14A C8A H8A 108.1 . . ?
C14A C8A C9A 114.8(3) . . ?
C14A C8A C7A 108.1(3) . . ?
C13A C12A C11A 112.1(3) . . ?
C13A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C11A C12A H12A 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C3B C4B C10B 120.9(3) . . ?
C5B C4B C10B 120.8(3) . . ?
C5B C4B C3B 118.3(3) . . ?
C10B C14B H14B 109.0 . . ?
C10B C14B H14C 109.0 . . ?
H14B C14B H14C 107.8 . . ?
C13B C14B C10B 112.7(3) . . ?
C13B C14B H14B 109.0 . . ?
C13B C14B H14C 109.0 . . ?
O1A C1A C6A 125.0(3) . . ?
O1A C1A C2A 115.7(3) . . ?
C6A C1A C2A 119.3(3) . . ?
C1B C6B H6B 120.6 . . ?
C1B C6B C5B 118.9(3) . . ?
C5B C6B H6B 120.6 . . ?
O4A C15A C13A 114.8(3) . . ?
O4A C15A H15A 109.4 . . ?
O4A C15A C16A 109.8(3) . . ?
C13A C15A H15A 109.4 . . ?
C13A C15A C16A 103.8(3) . . ?
C16A C15A H15A 109.4 . . ?
C9B C8B H8BA 109.5 . . ?
C9B C8B H8BB 109.5 . . ?
C9B C8B C7B 110.5(3) . . ?
H8BA C8B H8BB 108.1 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C17B C16B C15B 105.3(2) . . ?
C17B C16B H16B 108.7 . . ?
C15B C16B H16B 108.7 . . ?
C20B C16B C17B 111.9(3) . . ?
C20B C16B C15B 113.5(3) . . ?
C20B C16B H16B 108.7 . . ?
C12B C18B H18D 109.5 . . ?
C12B C18B H18E 109.5 . . ?
C12B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C12B C13B C14B 111.3(2) . . ?
C12B C13B H13A 109.4 . . ?
C12B C13B H13B 109.4 . . ?
C14B C13B H13A 109.4 . . ?
C14B C13B H13B 109.4 . . ?
H13A C13B H13B 108.0 . . ?
C4B C5B C6B 122.3(3) . . ?
C4B C5B H5B 118.8 . . ?
C6B C5B H5B 118.8 . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.8(3) . . ?
C3A C2A H2A 120.1 . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A C4A 122.0(3) . . ?
C2A C3A H3A 119.0 . . ?
C3B C7B C8B 113.9(3) . . ?
C3B C7B H7BA 108.8 . . ?
C3B C7B H7BB 108.8 . . ?
C8B C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
C8A C9A C10A 109.6(3) . . ?
H9AA C9A H9AB 108.2 . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
C4A C7A C8A 111.6(3) . . ?
C4A C7A H7A 106.0 . . ?
C11A C7A C4A 114.2(3) . . ?
C11A C7A C8A 112.4(3) . . ?
C11A C7A H7A 106.0 . . ?
C8A C7A H7A 106.0 . . ?
C27A C26A Si1A 110.3(3) . . ?
C27A C26A C28A 109.6(4) . . ?
C27A C26A C29A 108.5(5) . . ?
C28A C26A Si1A 109.0(3) . . ?
C29A C26A Si1A 109.6(3) . . ?
C29A C26A C28A 109.9(4) . . ?
C15A C16A H16A 107.5 . . ?
C17A C16A C15A 105.8(3) . . ?
C17A C16A H16A 107.5 . . ?
C20A C16A C15A 114.2(4) . . ?
C20A C16A H16A 107.5 . . ?
C20A C16A C17A 114.1(4) . . ?
C13A C14A H14A 106.6 . . ?
C8A C14A C13A 112.3(3) . . ?
C8A C14A H14A 106.6 . . ?
C8A C14A C17A 119.1(3) . . ?
C17A C14A C13A 105.0(3) . . ?
C17A C14A H14A 106.6 . . ?
O65 C19B H19D 109.5 . . ?
O65 C19B H19E 109.5 . . ?
O65 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C16B 113.1(3) . . ?
C21B C20B H20C 109.0 . . ?
C21B C20B H20D 109.0 . . ?
C16B C20B H20C 109.0 . . ?
C16B C20B H20D 109.0 . . ?
H20C C20B H20D 107.8 . . ?
O2A C21A O3A 126.2(6) . . ?
O2A C21A C20A 122.2(5) . . ?
O3A C21A C20A 111.5(5) . . ?
C5A C10A C9A 113.5(3) . . ?
C5A C10A H10A 108.9 . . ?
C5A C10A H10B 108.9 . . ?
C9A C10A H10A 108.9 . . ?
C9A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C17A H17A 110.8 . . ?
C16A C17A H17B 110.8 . . ?
C14A C17A C16A 104.7(3) . . ?
C14A C17A H17A 110.8 . . ?
C14A C17A H17B 110.8 . . ?
H17A C17A H17B 108.9 . . ?
O1A C19A H19A 109.5 . . ?
O1A C19A H19B 109.5 . . ?
O1A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O61 C22B H22C 109.4 . . ?
O61 C22B H22D 109.4 . . ?
O61 C22B C23B 111.0(5) . . ?
H22C C22B H22D 108.0 . . ?
C23B C22B H22C 109.4 . . ?
C23B C22B H22D 109.4 . . ?
C28B C26B Si52 110.0(4) . . ?
C28B C26B C29B 107.8(5) . . ?
C29B C26B Si52 110.3(4) . . ?
C27B C26B Si52 109.4(4) . . ?
C27B C26B C28B 109.1(4) . . ?
C27B C26B C29B 110.3(6) . . ?
C21A O3A C22A 115.6(7) . . ?
Si52 C24B H24D 109.5 . . ?
Si52 C24B H24E 109.5 . . ?
Si52 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C16A C20A C21A 113.7(5) . . ?
C16A C20A H20A 108.8 . . ?
C16A C20A H20B 108.8 . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
Si1A C24A H24A 109.5 . . ?
Si1A C24A H24B 109.5 . . ?
Si1A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si1A C25A H25A 109.5 . . ?
Si1A C25A H25B 109.5 . . ?
Si1A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
Si52 C25B H25D 109.5 . . ?
Si52 C25B H25E 109.5 . . ?
Si52 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O3A C22A H22A 109.4 . . ?
O3A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C23A C22A O3A 111.0(8) . . ?
C23A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A 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
Si1A O4A C15A C13A -111.1(3) . . . . ?
Si1A O4A C15A C16A 132.5(3) . . . . ?
Si52 O51 C17B C12B -115.8(3) . . . . ?
Si52 O51 C17B C16B 126.8(3) . . . . ?
O65 C1B C2B C3B 177.0(3) . . . . ?
O65 C1B C6B C5B -177.6(3) . . . . ?
O51 Si52 C26B C28B -178.2(3) . . . . ?
O51 Si52 C26B C29B -59.4(4) . . . . ?
O51 Si52 C26B C27B 62.1(5) . . . . ?
O51 C17B C12B C11B -165.0(3) . . . . ?
O51 C17B C12B C18B -46.1(3) . . . . ?
O51 C17B C12B C13B 79.3(4) . . . . ?
O51 C17B C16B C15B 147.6(3) . . . . ?
O51 C17B C16B C20B -88.6(3) . . . . ?
O4A Si1A C26A C27A -62.5(4) . . . . ?
O4A Si1A C26A C28A 177.2(4) . . . . ?
O4A Si1A C26A C29A 56.9(4) . . . . ?
O4A C15A C16A C17A 149.2(3) . . . . ?
O4A C15A C16A C20A -84.4(4) . . . . ?
O61 C21B C20B C16B 173.8(3) . . . . ?
O1A C1A C2A C3A -179.2(3) . . . . ?
O64 C21B C20B C16B -7.0(5) . . . . ?
C17B C12B C11B C15B 46.9(3) . . . . ?
C17B C12B C11B C9B 178.2(2) . . . . ?
C17B C12B C13B C14B 165.5(3) . . . . ?
C17B C16B C20B C21B 171.6(3) . . . . ?
C10B C9B C8B C7B -64.3(3) . . . . ?
C10B C4B C5B C6B 177.6(3) . . . . ?
C10B C14B C13B C12B -53.3(4) . . . . ?
C13A C15A C16A C17A 26.0(4) . . . . ?
C13A C15A C16A C20A 152.4(4) . . . . ?
C13A C14A C17A C16A -28.4(4) . . . . ?
C15B C11B C9B C10B -177.2(3) . . . . ?
C15B C11B C9B C8B -55.8(4) . . . . ?
C15B C16B C20B C21B -69.4(4) . . . . ?
C1B C2B C3B C4B 1.8(5) . . . . ?
C1B C2B C3B C7B -178.0(3) . . . . ?
C1B C6B C5B C4B -0.6(6) . . . . ?
C12B C17B C16B C15B 24.6(3) . . . . ?
C12B C17B C16B C20B 148.4(3) . . . . ?
C12B C11B C9B C10B 60.0(3) . . . . ?
C12B C11B C9B C8B -178.5(3) . . . . ?
C11B C15B C16B C17B 4.7(4) . . . . ?
C11B C15B C16B C20B -118.0(3) . . . . ?
C11B C12B C13B C14B 55.3(3) . . . . ?
C11B C9B C8B C7B 175.2(3) . . . . ?
C4A C5A C10A C9A -16.8(5) . . . . ?
C6A C5A C10A C9A 162.4(3) . . . . ?
C6A C1A C2A C3A 0.5(5) . . . . ?
C21B O61 C22B C23B -90.7(5) . . . . ?
C9B C10B C4B C3B -22.3(4) . . . . ?
C9B C10B C4B C5B 159.8(3) . . . . ?
C9B C10B C14B C13B 53.3(4) . . . . ?
C9B C8B C7B C3B 43.0(4) . . . . ?
C2B C1B C6B C5B 2.1(5) . . . . ?
C2B C3B C4B C10B -178.3(3) . . . . ?
C2B C3B C4B C5B -0.3(5) . . . . ?
C2B C3B C7B C8B 168.0(3) . . . . ?
C3B C4B C5B C6B -0.3(5) . . . . ?
C5A C4A C3A C2A -1.0(5) . . . . ?
C5A C4A C7A C11A -149.4(3) . . . . ?
C5A C4A C7A C8A -20.6(4) . . . . ?
C5A C6A C1A O1A 179.0(3) . . . . ?
C5A C6A C1A C2A -0.7(5) . . . . ?
C8A C9A C10A C5A 47.2(4) . . . . ?
C8A C14A C17A C16A -155.2(3) . . . . ?
C12A C13A C15A O4A 81.9(4) . . . . ?
C12A C13A C15A C16A -158.2(3) . . . . ?
C12A C13A C14A C8A -62.8(3) . . . . ?
C12A C13A C14A C17A 166.4(3) . . . . ?
C12A C11A C7A C4A 177.2(3) . . . . ?
C12A C11A C7A C8A 48.7(4) . . . . ?
C4B C10B C9B C11B 177.1(3) . . . . ?
C4B C10B C9B C8B 53.0(4) . . . . ?
C4B C10B C14B C13B -179.6(3) . . . . ?
C4B C3B C7B C8B -11.8(5) . . . . ?
O2A C21A O3A C22A -3.4(11) . . . . ?
O2A C21A C20A C16A -3.8(8) . . . . ?
C14B C10B C9B C11B -54.9(3) . . . . ?
C14B C10B C9B C8B -179.0(3) . . . . ?
C14B C10B C4B C3B -149.6(3) . . . . ?
C14B C10B C4B C5B 32.5(4) . . . . ?
C1A C6A C5A C4A 0.0(5) . . . . ?
C1A C6A C5A C10A -179.2(3) . . . . ?
C1A C2A C3A C4A 0.3(5) . . . . ?
C6B C1B C2B C3B -2.7(5) . . . . ?
C15A C13A C12A C11A 165.3(3) . . . . ?
C15A C13A C14A C8A 174.9(3) . . . . ?
C15A C13A C14A C17A 44.1(3) . . . . ?
C15A C16A C17A C14A 1.3(4) . . . . ?
C15A C16A C20A C21A 173.9(4) . . . . ?
C16B C17B C12B C11B -43.6(3) . . . . ?
C16B C17B C12B C18B 75.3(3) . . . . ?
C16B C17B C12B C13B -159.3(3) . . . . ?
C16B C15B C11B C12B -32.3(3) . . . . ?
C16B C15B C11B C9B -159.4(3) . . . . ?
C18B C12B C11B C15B -69.0(3) . . . . ?
C18B C12B C11B C9B 62.3(3) . . . . ?
C18B C12B C13B C14B -69.7(3) . . . . ?
C13B C12B C11B C15B 167.8(3) . . . . ?
C13B C12B C11B C9B -60.9(3) . . . . ?
C3A C4A C5A C6A 0.9(5) . . . . ?
C3A C4A C5A C10A -180.0(3) . . . . ?
C3A C4A C7A C11A 34.1(4) . . . . ?
C3A C4A C7A C8A 162.9(3) . . . . ?
C7B C3B C4B C10B 1.6(5) . . . . ?
C7B C3B C4B C5B 179.6(3) . . . . ?
C9A C8A C7A C4A 51.0(4) . . . . ?
C9A C8A C7A C11A -179.3(3) . . . . ?
C9A C8A C14A C13A -175.2(3) . . . . ?
C9A C8A C14A C17A -52.0(4) . . . . ?
C7A C4A C5A C6A -175.7(3) . . . . ?
C7A C4A C5A C10A 3.4(5) . . . . ?
C7A C4A C3A C2A 175.6(3) . . . . ?
C7A C11A C12A C13A -49.4(4) . . . . ?
C7A C8A C9A C10A -65.3(4) . . . . ?
C7A C8A C14A C13A 62.2(3) . . . . ?
C7A C8A C14A C17A -174.6(3) . . . . ?
C26A Si1A O4A C15A -171.8(3) . . . . ?
C14A C13A C12A C11A 54.0(4) . . . . ?
C14A C13A C15A O4A -162.4(3) . . . . ?
C14A C13A C15A C16A -42.5(3) . . . . ?
C14A C8A C9A C10A 172.9(3) . . . . ?
C14A C8A C7A C4A 176.7(3) . . . . ?
C14A C8A C7A C11A -53.5(4) . . . . ?
C19B O65 C1B C2B -179.4(3) . . . . ?
C19B O65 C1B C6B 0.3(5) . . . . ?
C21A O3A C22A C23A -94.4(11) . . . . ?
C18A C13A C12A C11A -69.4(4) . . . . ?
C18A C13A C15A O4A -43.5(4) . . . . ?
C18A C13A C15A C16A 76.4(4) . . . . ?
C18A C13A C14A C8A 58.7(4) . . . . ?
C18A C13A C14A C17A -72.2(4) . . . . ?
C17A C16A C20A C21A -64.1(6) . . . . ?
C19A O1A C1A C6A 0.3(6) . . . . ?
C19A O1A C1A C2A 180.0(4) . . . . ?
C22B O61 C21B O64 -1.7(6) . . . . ?
C22B O61 C21B C20B 177.5(4) . . . . ?
C26B Si52 O51 C17B 143.8(3) . . . . ?
O3A C21A C20A C16A 173.6(5) . . . . ?
C24B Si52 O51 C17B 23.1(4) . . . . ?
C24B Si52 C26B C28B -56.9(4) . . . . ?
C24B Si52 C26B C29B 61.9(5) . . . . ?
C24B Si52 C26B C27B -176.6(4) . . . . ?
C20A C16A C17A C14A -125.1(4) . . . . ?
C20A C21A O3A C22A 179.4(7) . . . . ?
C24A Si1A O4A C15A 70.8(4) . . . . ?
C24A Si1A C26A C27A 56.4(4) . . . . ?
C24A Si1A C26A C28A -63.9(4) . . . . ?
C24A Si1A C26A C29A 175.8(4) . . . . ?
C25A Si1A O4A C15A -52.0(4) . . . . ?
C25A Si1A C26A C27A 177.8(4) . . . . ?
C25A Si1A C26A C28A 57.5(5) . . . . ?
C25A Si1A C26A C29A -62.8(4) . . . . ?
C25B Si52 O51 C17B -97.9(4) . . . . ?
C25B Si52 C26B C28B 63.9(4) . . . . ?
C25B Si52 C26B C29B -177.4(4) . . . . ?
C25B Si52 C26B C27B -55.9(5) . . . . ?

# end Validation Reply Form
_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 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.718
# start Validation Reply Form
_vrf_PLAT230_20pr012_absorption  
;
PROBLEM: Hirshfeld Test Diff for    O2A      --C21A     .        9.5 s.u.  
RESPONSE: There are signs of minor disorder in this group.
However, the disorder models tested do no improve the 
description significantly.
;
_vrf_PLAT934_20pr012_absorption  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: This is a known and general problem for the 
Cu source of the Synergy S diffractometer. The vendor 
is working on a solution.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethylether'
####################################################################### 
# 
# 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_20PR011_QH598-P1
_database_code_depnum_ccdc_archive 'CCDC 2031383'
loop_
_audit_author_name
_audit_author_address
'Michal Andrzejewski'
;University of Bernsity of Bernrsity of Bern, Department of Chemistry and Biochemistry
Switzerland
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-17-((R)-5-oxotetrahydrofuran-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate'
_chemical_formula_moiety         'C25 H36 O4'
_chemical_formula_sum            'C25 H36 O4'
_chemical_formula_weight         400.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.15180(6)
_cell_length_b                   60.5855(6)
_cell_length_c                   6.15597(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.5319(11)
_cell_angle_gamma                90
_cell_volume                     2199.55(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28664
_cell_measurement_temperature    90.0(9)
_cell_measurement_theta_max      74.0230
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            41608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.306
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  -3.66   0.38    0.10    --  -24.75 112.00 -95.00  193
  2  ω     25.00  91.88   0.38    0.10    --   39.91-112.00 171.00  176
  3  ω     30.00 108.28   0.38    0.10    --  109.15-112.00 171.00  206
  4  ω    103.00 169.88   0.38    0.10    --  109.15 112.00 -95.00  176
  5  ω   -100.00   2.22   0.38    0.10    --  -24.75 -57.00   0.00  269
  6  ω   -100.00   2.22   0.38    0.10    --  -24.75 -57.00  90.00  269
  7  ω   -104.00   4.30   0.38    0.10    --  -24.75 -45.00  90.00  285
  8  ω   -100.00   2.22   0.38    0.10    --  -24.75 -57.00-180.00  269
  9  ω    -44.00  21.74   0.38    0.10    --   39.91 -19.00  90.00  173
 10  ω    -44.00  21.74   0.38    0.10    --   39.91 -19.00 150.00  173
 11  ω     -1.00  84.88   0.38    0.10    --   39.91 -99.00   0.00  226
 12  ω    -44.00  21.74   0.38    0.10    --   39.91 -19.00  30.00  173
 13  ω    -35.00  61.14   0.38    0.10    --   39.91 -57.00-150.00  253
 14  ω    -44.00  21.74   0.38    0.10    --   39.91 -19.00 -30.00  173
 15  ω     29.00 105.00   0.38    0.10    --  109.15 -94.00  60.00  200
 16  ω     80.00 170.06   0.38    0.10    --  109.15  45.00 -30.00  237
 17  ω     80.00 170.06   0.38    0.10    --  109.15  61.00 150.00  237
 18  ω     35.00 111.00   0.38    0.10    --  109.15-125.00   0.00  200
 19  ω     75.00 170.00   0.38    0.10    --  109.15  77.00  60.00  250
 20  ω     29.00 105.00   0.38    0.10    --  109.15 -94.00-180.00  200
 21  ω     35.00 111.00   0.38    0.10    --  109.15-125.00 -30.00  200
 22  ω     80.00 170.06   0.38    0.10    --  109.15  61.00-180.00  237
 23  ω     34.00  67.06   0.38    0.10    --  109.15 -61.00-180.00   87
 24  ω     28.00 105.14   0.38    0.10    --  109.15 -99.00-173.22  203
 25  ω     75.00 170.00   0.38    0.10    --  109.15  77.00-120.00  250
 26  ω     95.00 171.00   0.38    0.10    --  109.15 125.00-120.00  200
 27  ω     34.00  67.06   0.38    0.10    --  109.15 -61.00 150.00   87
 28  ω     29.00 105.00   0.38    0.10    --  109.15 -94.00 -30.00  200
 29  ω     80.00 170.06   0.38    0.10    --  109.15  45.00  60.00  237
 30  ω     95.00 171.00   0.38    0.10    --  109.15 125.00   0.00  200
 31  ω     34.00  67.06   0.38    0.10    --  109.15 -61.00-150.00   87
 32  ω     80.00 170.06   0.38    0.10    --  109.15  61.00   0.00  237
 33  ω     34.00 100.88   0.38    0.10    --  109.15 -77.00  60.00  176
 34  ω     34.00  67.06   0.38    0.10    --  109.15 -61.00   0.00   87
 35  ω     34.00  67.06   0.38    0.10    --  109.15 -61.00 -60.00   87
 36  ω   -109.00 -42.12   0.38    0.10    --  -24.75-177.00  60.00  176
 37  ω      6.00 115.06   0.38    0.10    --   39.91  77.00 -60.00  287
 38  ω      6.00 115.06   0.38    0.10    --   39.91  77.00  30.00  287
 39  ω      9.00 120.34   0.38    0.10    --   39.91  38.00 150.00  293
 40  ω      6.00 115.06   0.38    0.10    --   39.91  77.00-150.00  287
 41  ω      6.00 115.06   0.38    0.10    --   39.91  77.00  60.00  287
 42  ω      6.00 115.06   0.38    0.10    --   39.91  77.00 120.00  287
 43  ω     13.00 115.22   0.38    0.10    --   39.91  57.00-150.00  269
 44  ω      6.00 115.06   0.38    0.10    --   39.91  77.00 -90.00  287
 45  ω     13.00 115.22   0.38    0.10    --   39.91  57.00-120.00  269
 46  ω      6.00 115.06   0.38    0.10    --   39.91  77.00 150.00  287
 47  ω      9.00 120.34   0.38    0.10    --   39.91  38.00 -30.00  293
 48  ω     72.00 170.04   0.38    0.10    --  109.15  30.00 150.00  258
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1384148000
_diffrn_orient_matrix_UB_12      0.0196088000
_diffrn_orient_matrix_UB_13      -0.0489761000
_diffrn_orient_matrix_UB_21      -0.2037328000
_diffrn_orient_matrix_UB_22      0.0154187000
_diffrn_orient_matrix_UB_23      -0.0192942000
_diffrn_orient_matrix_UB_31      0.0871054000
_diffrn_orient_matrix_UB_32      0.0049061000
_diffrn_orient_matrix_UB_33      0.2557319000
_diffrn_oxdiff_digest_frames     
;
01e3e39f0eb9b1161519a2901f702ae24a001030e50
;
_diffrn_oxdiff_digest_hkl        
;
014ba689a6f8915f0101ffc9ed861ec17ab6f2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8466
_reflns_number_total             8784
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 3906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.035
_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)+(0.0586P)²+1.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8014(19)
 0.1986(19)
2. 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
3.a Ternary CH refined with riding coordinates:
 C14(H14), C45(H45), C41(H41), C42(H42), C19(H19), C15(H15), C34(H34),
 C53(H53), C21(H21), C51(H51), C5(H5), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C39(H39A,H39B), C9(H9A,H9B), C16(H16A,H16B), C13(H13A,H13B),
 C17(H17A,H17B), C47(H47A,H47B), C23(H23A,H23B), C50(H50A,H50B), C43(H43A,H43B),
  C35(H35A,H35B), C48(H48A,H48B), C6(H6A,H6B), C22(H22A,H22B), C10(H10A,H10B),
 C54(H54A,H54B), C36(H36A,H36B), C25(H25A,H25B), C26(H26A,H26B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C44(H44)
3.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C), C20(H20A,H20B,
 H20C), C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_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
O4 O 0.8615(6) 0.27505(5) 0.4754(6) 0.0337(7) Uani 1 1 d . . . . .
O57 O 0.2504(5) 0.54581(5) 0.5490(5) 0.0287(6) Uani 1 1 d . . . . .
O28 O 0.5096(6) 0.45459(5) 0.6889(5) 0.0357(7) Uani 1 1 d . . . . .
O33 O 0.4612(6) 0.72552(5) 0.2019(5) 0.0332(7) Uani 1 1 d . . . . .
O32 O 0.6270(9) 0.72154(6) -0.0728(8) 0.0613(13) Uani 1 1 d . . . . .
O58 O 0.5859(6) 0.53048(6) 0.5834(8) 0.0511(10) Uani 1 1 d . . . . .
C31 C 0.5671(7) 0.73322(7) 0.0565(7) 0.0250(8) Uani 1 1 d . . . . .
O3 O 1.1356(8) 0.27904(6) 0.3085(8) 0.0598(13) Uani 1 1 d . . . . .
C12 C 1.0284(6) 0.33342(7) 1.0049(7) 0.0208(8) Uani 1 1 d . . . . .
H12 H 1.1349 0.3232 1.0931 0.025 Uiso 1 1 calc R . . . .
C14 C 0.8408(6) 0.37080(6) 0.9649(6) 0.0165(7) Uani 1 1 d . . . . .
H14 H 0.7221 0.3676 1.0428 0.020 Uiso 1 1 calc R . . . .
C45 C -0.0480(6) 0.60531(6) 0.1656(6) 0.0173(7) Uani 1 1 d . . . . .
H45 H 0.0405 0.6030 0.0540 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6844(6) 0.33998(6) 0.6720(6) 0.0168(7) Uani 1 1 d . . . . .
C41 C 0.2242(6) 0.63581(6) 0.3151(6) 0.0166(7) Uani 1 1 d . . . . .
H41 H 0.2922 0.6332 0.1879 0.020 Uiso 1 1 calc R . . . .
C7 C 0.8695(6) 0.32561(6) 0.8279(7) 0.0194(7) Uani 1 1 d . . . . .
C42 C -0.0281(6) 0.62977(6) 0.2225(6) 0.0162(7) Uani 1 1 d . . . . .
H42 H -0.1063 0.6329 0.3410 0.019 Uiso 1 1 calc R . . . .
C49 C -0.2827(7) 0.59558(7) 0.0543(6) 0.0212(8) Uani 1 1 d . . . . .
H49A H -0.3346 0.5993 -0.1089 0.025 Uiso 1 1 calc R . . . .
H49B H -0.3951 0.6011 0.1285 0.025 Uiso 1 1 calc R . . . .
C19 C 0.8963(6) 0.39530(6) 0.9863(6) 0.0174(7) Uani 1 1 d . . . . .
H19 H 1.0085 0.3978 0.8988 0.021 Uiso 1 1 calc R . . . .
C15 C 0.7469(6) 0.36486(6) 0.7115(6) 0.0174(7) Uani 1 1 d . . . . .
H15 H 0.8736 0.3675 0.6428 0.021 Uiso 1 1 calc R . . . .
C39 C 0.1686(7) 0.69926(6) 0.1981(7) 0.0239(8) Uani 1 1 d . . . . .
H39A H 0.1456 0.7062 0.3354 0.029 Uiso 1 1 calc R . . . .
H39B H 0.0674 0.7067 0.0638 0.029 Uiso 1 1 calc R . . . .
C46 C 0.0577(6) 0.58971(6) 0.3627(6) 0.0171(7) Uani 1 1 d . . . . .
C2 C 1.0072(7) 0.26750(7) 0.3682(7) 0.0258(8) Uani 1 1 d . . . . .
C37 C 0.2651(6) 0.66056(6) 0.3782(6) 0.0166(7) Uani 1 1 d . . . . .
C9 C 0.6684(7) 0.33448(7) 0.4219(6) 0.0221(8) Uani 1 1 d . . . . .
H9A H 0.5303 0.3415 0.3230 0.027 Uiso 1 1 calc R . . . .
H9B H 0.8006 0.3411 0.3847 0.027 Uiso 1 1 calc R . . . .
C16 C 0.5542(7) 0.38064(6) 0.5896(6) 0.0218(8) Uani 1 1 d . . . . .
H16A H 0.5122 0.3775 0.4250 0.026 Uiso 1 1 calc R . . . .
H16B H 0.4198 0.3775 0.6427 0.026 Uiso 1 1 calc R . . . .
C13 C 1.0516(6) 0.35711(6) 1.0751(6) 0.0195(7) Uani 1 1 d . . . . .
H13A H 1.1828 0.3636 1.0349 0.023 Uiso 1 1 calc R . . . .
H13B H 1.0832 0.3580 1.2419 0.023 Uiso 1 1 calc R . . . .
C40 C 0.2182(7) 0.66600(6) 0.6054(6) 0.0197(7) Uani 1 1 d . . . . .
H40A H 0.0666 0.6608 0.6019 0.030 Uiso 1 1 calc GR . . . .
H40B H 0.2267 0.6820 0.6296 0.030 Uiso 1 1 calc GR . . . .
H40C H 0.3316 0.6587 0.7292 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.6141(7) 0.40526(6) 0.6271(6) 0.0200(7) Uani 1 1 d . . . . .
H17A H 0.7347 0.4090 0.5558 0.024 Uiso 1 1 calc R . . . .
H17B H 0.4790 0.4143 0.5535 0.024 Uiso 1 1 calc R . . . .
O29 O 0.4832(10) 0.47017(7) 0.3547(6) 0.0667(14) Uani 1 1 d . . . . .
C47 C 0.3488(6) 0.61994(6) 0.5080(6) 0.0194(7) Uani 1 1 d . . . . .
H47A H 0.5133 0.6231 0.5487 0.023 Uiso 1 1 calc R . . . .
H47B H 0.2968 0.6230 0.6432 0.023 Uiso 1 1 calc R . . . .
C23 C 1.0045(6) 0.40494(6) 1.2217(6) 0.0211(8) Uani 1 1 d . . . . .
H23A H 1.1681 0.4013 1.2749 0.025 Uiso 1 1 calc R . . . .
H23B H 0.9294 0.3992 1.3326 0.025 Uiso 1 1 calc R . . . .
C18 C 0.6951(6) 0.41082(6) 0.8796(6) 0.0172(7) Uani 1 1 d . . . . .
C50 C -0.2483(7) 0.57037(7) 0.0887(7) 0.0242(8) Uani 1 1 d . . . . .
H50A H -0.2709 0.5628 -0.0588 0.029 Uiso 1 1 calc R . . . .
H50B H -0.3571 0.5642 0.1643 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4579(6) 0.33457(7) 0.7201(7) 0.0207(8) Uani 1 1 d . . . . .
H11A H 0.4382 0.3185 0.7212 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.3328 0.3411 0.6017 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.4586 0.3406 0.8678 0.031 Uiso 1 1 calc GR . . . .
C43 C -0.1383(6) 0.64351(6) 0.0110(6) 0.0182(7) Uani 1 1 d . . . . .
H43A H -0.0983 0.6370 -0.1202 0.022 Uiso 1 1 calc R . . . .
H43B H -0.3052 0.6427 -0.0207 0.022 Uiso 1 1 calc R . . . .
C52 C -0.0524(6) 0.59144(7) 0.5576(6) 0.0209(7) Uani 1 1 d . . . . .
H52A H -0.0422 0.6067 0.6124 0.031 Uiso 1 1 calc GR . . . .
H52B H 0.0269 0.5817 0.6816 0.031 Uiso 1 1 calc GR . . . .
H52C H -0.2121 0.5871 0.5027 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.4141(8) 0.70209(7) 0.1978(7) 0.0256(9) Uani 1 1 d . . . . .
H34 H 0.4359 0.6954 0.0568 0.031 Uiso 1 1 calc R . . . .
C53 C 0.0250(7) 0.54652(7) 0.3844(7) 0.0262(8) Uani 1 1 d . . . . .
H53 H -0.0945 0.5462 0.4656 0.031 Uiso 1 1 calc R . . . .
C21 C 0.8175(7) 0.43330(6) 0.9395(7) 0.0223(8) Uani 1 1 d . . . . .
H21 H 0.9205 0.4353 0.8413 0.027 Uiso 1 1 calc R . . . .
C38 C 0.1096(7) 0.67502(6) 0.1940(6) 0.0192(7) Uani 1 1 d . . . . .
C51 C 0.0001(6) 0.56725(6) 0.2405(6) 0.0205(8) Uani 1 1 d . . . . .
H51 H 0.0990 0.5655 0.1378 0.025 Uiso 1 1 calc R . . . .
C44 C -0.0664(7) 0.66721(6) 0.0351(6) 0.0199(8) Uani 1 1 d . . . . .
H44 H -0.1538 0.6774 -0.0718 0.024 Uiso 1 1 calc R . . . .
C20 C 0.5015(6) 0.40880(7) 0.9889(7) 0.0213(8) Uani 1 1 d . . . . .
H20A H 0.4526 0.3934 0.9839 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.3739 0.4180 0.9059 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.5542 0.4137 1.1468 0.032 Uiso 1 1 calc GR . . . .
C35 C 0.5713(7) 0.69085(7) 0.4040(7) 0.0250(8) Uani 1 1 d . . . . .
H35A H 0.5509 0.6974 0.5442 0.030 Uiso 1 1 calc R . . . .
H35B H 0.7311 0.6930 0.4050 0.030 Uiso 1 1 calc R . . . .
C48 C 0.3113(6) 0.59535(6) 0.4480(6) 0.0190(7) Uani 1 1 d . . . . .
H48A H 0.3851 0.5916 0.3293 0.023 Uiso 1 1 calc R . . . .
H48B H 0.3830 0.5863 0.5836 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8656(7) 0.30135(6) 0.7668(7) 0.0255(8) Uani 1 1 d . . . . .
H6A H 1.0006 0.2939 0.8668 0.031 Uiso 1 1 calc R . . . .
H6B H 0.7288 0.2943 0.7901 0.031 Uiso 1 1 calc R . . . .
C1 C 0.9895(9) 0.24302(7) 0.3359(9) 0.0359(10) Uani 1 1 d . . . . .
H1A H 1.1323 0.2361 0.4208 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.9588 0.2395 0.1745 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.8656 0.2374 0.3913 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.8647(7) 0.29870(6) 0.5232(8) 0.0266(9) Uani 1 1 d . . . . .
H5 H 1.0058 0.3054 0.5015 0.032 Uiso 1 1 calc R . . . .
C22 C 0.9677(7) 0.43022(7) 1.1888(7) 0.0250(8) Uani 1 1 d . . . . .
H22A H 1.1146 0.4379 1.2131 0.030 Uiso 1 1 calc R . . . .
H22B H 0.8900 0.4362 1.2967 0.030 Uiso 1 1 calc R . . . .
C56 C 0.3894(8) 0.53238(8) 0.4779(10) 0.0385(11) Uani 1 1 d . . . . .
C24 C 0.6712(8) 0.45382(7) 0.9170(7) 0.0277(9) Uani 1 1 d . . . . .
H24 H 0.5866 0.4536 1.0338 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6607(7) 0.30978(7) 0.3667(7) 0.0244(8) Uani 1 1 d . . . . .
H10A H 0.5202 0.3032 0.3862 0.029 Uiso 1 1 calc R . . . .
H10B H 0.6608 0.3076 0.2073 0.029 Uiso 1 1 calc R . . . .
C30 C 0.5999(9) 0.75765(7) 0.0743(8) 0.0352(10) Uani 1 1 d . . . . .
H30A H 0.5707 0.7629 0.2138 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.4946 0.7648 -0.0566 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.7561 0.7612 0.0775 0.053 Uiso 1 1 calc GR . . . .
C54 C 0.0143(8) 0.52518(7) 0.2471(8) 0.0333(10) Uani 1 1 d . . . . .
H54A H -0.0437 0.5127 0.3183 0.040 Uiso 1 1 calc R . . . .
H54B H -0.0823 0.5270 0.0894 0.040 Uiso 1 1 calc R . . . .
C36 C 0.5161(7) 0.66615(7) 0.3955(7) 0.0236(8) Uani 1 1 d . . . . .
H36A H 0.6146 0.6591 0.5336 0.028 Uiso 1 1 calc R . . . .
H36B H 0.5540 0.6596 0.2635 0.028 Uiso 1 1 calc R . . . .
C27 C 0.5837(11) 0.46822(8) 0.5523(9) 0.0427(13) Uani 1 1 d . . . . .
C25 C 0.8031(9) 0.47547(7) 0.9340(9) 0.0398(12) Uani 1 1 d . . . . .
H25A H 0.9600 0.4739 1.0337 0.048 Uiso 1 1 calc R . . . .
H25B H 0.7268 0.4876 0.9916 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8003(12) 0.47950(9) 0.6878(11) 0.0534(15) Uani 1 1 d . . . . .
H26A H 0.7964 0.4955 0.6536 0.064 Uiso 1 1 calc R . . . .
H26B H 0.9348 0.4729 0.6555 0.064 Uiso 1 1 calc R . . . .
C55 C 0.2638(9) 0.52176(8) 0.2556(10) 0.0437(12) Uani 1 1 d . . . . .
H55A H 0.3008 0.5059 0.2544 0.052 Uiso 1 1 calc R . . . .
H55B H 0.2998 0.5291 0.1265 0.052 Uiso 1 1 calc R . . . .


_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
O4 C2 1.337(5) . ?
O4 C5 1.462(5) . ?
O57 C53 1.467(5) . ?
O57 C56 1.341(6) . ?
O28 C24 1.472(5) . ?
O28 C27 1.347(6) . ?
O33 C31 1.332(5) . ?
O33 C34 1.447(5) . ?
O32 C31 1.199(6) . ?
O58 C56 1.204(6) . ?
C31 C30 1.493(6) . ?
O3 C2 1.189(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.327(6) . ?
C12 C13 1.494(5) . ?
C14 H14 1.0000 . ?
C14 C19 1.521(5) . ?
C14 C15 1.544(5) . ?
C14 C13 1.526(5) . ?
C45 H45 1.0000 . ?
C45 C42 1.520(5) . ?
C45 C49 1.529(5) . ?
C45 C46 1.530(5) . ?
C8 C7 1.534(5) . ?
C8 C15 1.558(5) . ?
C8 C9 1.551(5) . ?
C8 C11 1.540(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.537(5) . ?
C41 C37 1.552(5) . ?
C41 C47 1.551(5) . ?
C7 C6 1.516(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.531(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.548(6) . ?
C19 H19 1.0000 . ?
C19 C23 1.528(5) . ?
C19 C18 1.544(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.541(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C34 1.521(6) . ?
C39 C38 1.512(5) . ?
C46 C52 1.540(5) . ?
C46 C51 1.546(5) . ?
C46 C48 1.536(5) . ?
C2 C1 1.496(6) . ?
C37 C40 1.542(5) . ?
C37 C38 1.533(5) . ?
C37 C36 1.554(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.538(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(5) . ?
O29 C27 1.204(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.536(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.553(6) . ?
C18 C21 1.549(5) . ?
C18 C20 1.530(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.559(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.521(6) . ?
C53 H53 1.0000 . ?
C53 C51 1.520(6) . ?
C53 C54 1.535(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.561(5) . ?
C21 C24 1.518(6) . ?
C38 C44 1.323(6) . ?
C51 H51 1.0000 . ?
C44 H44 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.532(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C10 1.505(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C56 C55 1.511(8) . ?
C24 H24 1.0000 . ?
C24 C25 1.530(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.535(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C27 C26 1.518(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.531(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 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
C2 O4 C5 117.5(3) . . ?
C56 O57 C53 110.9(3) . . ?
C27 O28 C24 111.0(4) . . ?
C31 O33 C34 117.7(3) . . ?
O33 C31 C30 112.3(4) . . ?
O32 C31 O33 122.8(4) . . ?
O32 C31 C30 124.9(4) . . ?
C7 C12 H12 117.7 . . ?
C7 C12 C13 124.6(4) . . ?
C13 C12 H12 117.7 . . ?
C19 C14 H14 109.0 . . ?
C19 C14 C15 109.0(3) . . ?
C19 C14 C13 110.5(3) . . ?
C15 C14 H14 109.0 . . ?
C13 C14 H14 109.0 . . ?
C13 C14 C15 110.4(3) . . ?
C42 C45 H45 105.6 . . ?
C42 C45 C49 118.9(3) . . ?
C42 C45 C46 115.6(3) . . ?
C49 C45 H45 105.6 . . ?
C49 C45 C46 104.6(3) . . ?
C46 C45 H45 105.6 . . ?
C7 C8 C15 110.2(3) . . ?
C7 C8 C9 109.0(3) . . ?
C7 C8 C11 108.1(3) . . ?
C9 C8 C15 107.8(3) . . ?
C11 C8 C15 111.9(3) . . ?
C11 C8 C9 109.8(3) . . ?
C42 C41 H41 106.0 . . ?
C42 C41 C37 113.4(3) . . ?
C42 C41 C47 111.3(3) . . ?
C37 C41 H41 106.0 . . ?
C47 C41 H41 106.0 . . ?
C47 C41 C37 113.4(3) . . ?
C12 C7 C8 123.6(3) . . ?
C12 C7 C6 120.4(4) . . ?
C6 C7 C8 116.0(3) . . ?
C45 C42 C41 108.9(3) . . ?
C45 C42 H42 109.2 . . ?
C45 C42 C43 110.3(3) . . ?
C41 C42 H42 109.2 . . ?
C43 C42 C41 110.0(3) . . ?
C43 C42 H42 109.2 . . ?
C45 C49 H49A 110.9 . . ?
C45 C49 H49B 110.9 . . ?
C45 C49 C50 104.2(3) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C14 C19 H19 105.8 . . ?
C14 C19 C23 118.8(3) . . ?
C14 C19 C18 115.1(3) . . ?
C23 C19 H19 105.8 . . ?
C23 C19 C18 104.5(3) . . ?
C18 C19 H19 105.8 . . ?
C14 C15 C8 112.8(3) . . ?
C14 C15 H15 106.1 . . ?
C8 C15 H15 106.1 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 C8 113.7(3) . . ?
C16 C15 H15 106.1 . . ?
H39A C39 H39B 108.2 . . ?
C34 C39 H39A 109.6 . . ?
C34 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C34 110.1(3) . . ?
C45 C46 C52 113.2(3) . . ?
C45 C46 C51 99.8(3) . . ?
C45 C46 C48 107.1(3) . . ?
C52 C46 C51 110.4(3) . . ?
C48 C46 C52 110.4(3) . . ?
C48 C46 C51 115.6(3) . . ?
O4 C2 C1 111.8(4) . . ?
O3 C2 O4 123.3(4) . . ?
O3 C2 C1 124.9(4) . . ?
C41 C37 C36 108.4(3) . . ?
C40 C37 C41 112.0(3) . . ?
C40 C37 C36 109.3(3) . . ?
C38 C37 C41 110.1(3) . . ?
C38 C37 C40 108.1(3) . . ?
C38 C37 C36 109.0(3) . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 114.8(3) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.2(3) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C12 C13 C14 113.2(3) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.2(3) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C41 C47 H47A 108.7 . . ?
C41 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C41 114.2(3) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C19 C23 H23A 110.9 . . ?
C19 C23 H23B 110.9 . . ?
C19 C23 C22 104.2(3) . . ?
H23A C23 H23B 108.9 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C19 C18 C21 99.1(3) . . ?
C17 C18 C19 106.8(3) . . ?
C17 C18 C21 115.6(3) . . ?
C17 C18 C20 111.1(3) . . ?
C20 C18 C19 113.2(3) . . ?
C20 C18 C21 110.6(3) . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
C49 C50 C51 105.9(3) . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 113.0(3) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O33 C34 C39 107.7(3) . . ?
O33 C34 H34 109.5 . . ?
O33 C34 C35 110.4(3) . . ?
C39 C34 H34 109.5 . . ?
C35 C34 C39 110.1(3) . . ?
C35 C34 H34 109.5 . . ?
O57 C53 H53 109.8 . . ?
O57 C53 C51 110.2(3) . . ?
O57 C53 C54 103.9(3) . . ?
C51 C53 H53 109.8 . . ?
C51 C53 C54 113.2(4) . . ?
C54 C53 H53 109.8 . . ?
C18 C21 H21 108.0 . . ?
C18 C21 C22 103.9(3) . . ?
C22 C21 H21 108.0 . . ?
C24 C21 C18 117.6(3) . . ?
C24 C21 H21 108.0 . . ?
C24 C21 C22 111.0(3) . . ?
C39 C38 C37 116.5(3) . . ?
C44 C38 C39 120.1(4) . . ?
C44 C38 C37 123.3(3) . . ?
C46 C51 C50 103.6(3) . . ?
C46 C51 H51 107.6 . . ?
C50 C51 H51 107.6 . . ?
C53 C51 C46 118.2(3) . . ?
C53 C51 C50 111.6(3) . . ?
C53 C51 H51 107.6 . . ?
C43 C44 H44 117.5 . . ?
C38 C44 C43 124.9(3) . . ?
C38 C44 H44 117.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C34 C35 C36 109.1(3) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C46 C48 C47 111.5(3) . . ?
C46 C48 H48A 109.3 . . ?
C46 C48 H48B 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 C7 110.2(3) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C5 C6 107.5(3) . . ?
O4 C5 H5 109.4 . . ?
O4 C5 C10 110.3(3) . . ?
C6 C5 H5 109.4 . . ?
C10 C5 C6 110.9(3) . . ?
C10 C5 H5 109.4 . . ?
C23 C22 C21 105.7(3) . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O57 C56 C55 110.2(4) . . ?
O58 C56 O57 121.2(5) . . ?
O58 C56 C55 128.6(5) . . ?
O28 C24 C21 109.6(3) . . ?
O28 C24 H24 109.8 . . ?
O28 C24 C25 103.8(4) . . ?
C21 C24 H24 109.8 . . ?
C21 C24 C25 114.0(4) . . ?
C25 C24 H24 109.8 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C5 C10 C9 109.0(3) . . ?
C5 C10 H10A 109.9 . . ?
C5 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 C53 102.1(4) . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 C37 114.9(3) . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O28 C27 C26 109.5(4) . . ?
O29 C27 O28 121.6(6) . . ?
O29 C27 C26 129.0(5) . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.3(4) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C27 C26 C25 103.5(4) . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
C56 C55 C54 102.8(4) . . ?
C56 C55 H55A 111.2 . . ?
C56 C55 H55B 111.2 . . ?
C54 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?

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 C5 C10 C9 179.7(3) . . . . ?
O57 C53 C51 C46 -51.5(5) . . . . ?
O57 C53 C51 C50 -171.5(3) . . . . ?
O57 C53 C54 C55 -30.6(5) . . . . ?
O57 C56 C55 C54 -17.7(5) . . . . ?
O28 C24 C25 C26 -30.8(5) . . . . ?
O28 C27 C26 C25 -15.6(5) . . . . ?
O33 C34 C35 C36 179.6(3) . . . . ?
O58 C56 C55 C54 164.4(6) . . . . ?
C31 O33 C34 C39 -132.9(4) . . . . ?
C31 O33 C34 C35 106.8(4) . . . . ?
C12 C7 C6 C5 -125.8(4) . . . . ?
C14 C19 C23 C22 -163.0(3) . . . . ?
C14 C19 C18 C17 -60.6(4) . . . . ?
C14 C19 C18 C21 179.1(3) . . . . ?
C14 C19 C18 C20 62.0(4) . . . . ?
C14 C15 C16 C17 51.3(4) . . . . ?
C45 C42 C43 C44 -162.8(3) . . . . ?
C45 C49 C50 C51 5.7(4) . . . . ?
C45 C46 C51 C50 -41.9(3) . . . . ?
C45 C46 C51 C53 -165.9(3) . . . . ?
C45 C46 C48 C47 54.6(4) . . . . ?
C8 C7 C6 C5 53.2(4) . . . . ?
C8 C15 C16 C17 -179.9(3) . . . . ?
C8 C9 C10 C5 -55.8(4) . . . . ?
C41 C42 C43 C44 -42.6(4) . . . . ?
C41 C37 C38 C39 -164.8(3) . . . . ?
C41 C37 C38 C44 14.2(5) . . . . ?
C41 C37 C36 C35 166.9(3) . . . . ?
C41 C47 C48 C46 -53.4(4) . . . . ?
C7 C12 C13 C14 15.4(5) . . . . ?
C7 C8 C15 C14 -43.1(4) . . . . ?
C7 C8 C15 C16 -171.1(3) . . . . ?
C7 C8 C9 C10 47.4(4) . . . . ?
C7 C6 C5 O4 179.9(3) . . . . ?
C7 C6 C5 C10 -59.5(4) . . . . ?
C42 C45 C49 C50 -163.4(3) . . . . ?
C42 C45 C46 C52 61.9(4) . . . . ?
C42 C45 C46 C51 179.2(3) . . . . ?
C42 C45 C46 C48 -60.0(4) . . . . ?
C42 C41 C37 C40 77.0(4) . . . . ?
C42 C41 C37 C38 -43.3(4) . . . . ?
C42 C41 C37 C36 -162.4(3) . . . . ?
C42 C41 C47 C48 51.0(4) . . . . ?
C42 C43 C44 C38 15.1(5) . . . . ?
C49 C45 C42 C41 -175.7(3) . . . . ?
C49 C45 C42 C43 -54.9(4) . . . . ?
C49 C45 C46 C52 -70.8(4) . . . . ?
C49 C45 C46 C51 46.5(3) . . . . ?
C49 C45 C46 C48 167.3(3) . . . . ?
C49 C50 C51 C46 22.7(4) . . . . ?
C49 C50 C51 C53 151.0(3) . . . . ?
C19 C14 C15 C8 -179.9(3) . . . . ?
C19 C14 C15 C16 -50.7(4) . . . . ?
C19 C14 C13 C12 -163.5(3) . . . . ?
C19 C23 C22 C21 5.7(4) . . . . ?
C19 C18 C21 C22 -42.4(3) . . . . ?
C19 C18 C21 C24 -165.5(3) . . . . ?
C15 C14 C19 C23 -176.7(3) . . . . ?
C15 C14 C19 C18 58.3(4) . . . . ?
C15 C14 C13 C12 -42.9(4) . . . . ?
C15 C8 C7 C12 14.8(5) . . . . ?
C15 C8 C7 C6 -164.2(3) . . . . ?
C15 C8 C9 C10 167.0(3) . . . . ?
C15 C16 C17 C18 -54.8(4) . . . . ?
C39 C34 C35 C36 60.8(4) . . . . ?
C39 C38 C44 C43 178.7(3) . . . . ?
C46 C45 C42 C41 58.7(4) . . . . ?
C46 C45 C42 C43 179.5(3) . . . . ?
C46 C45 C49 C50 -32.6(4) . . . . ?
C2 O4 C5 C6 -132.9(4) . . . . ?
C2 O4 C5 C10 106.1(4) . . . . ?
C37 C41 C42 C45 179.8(3) . . . . ?
C37 C41 C42 C43 58.7(4) . . . . ?
C37 C41 C47 C48 -179.6(3) . . . . ?
C37 C38 C44 C43 -0.3(6) . . . . ?
C9 C8 C7 C12 132.9(4) . . . . ?
C9 C8 C7 C6 -46.1(4) . . . . ?
C9 C8 C15 C14 -162.0(3) . . . . ?
C9 C8 C15 C16 70.1(4) . . . . ?
C16 C17 C18 C19 55.8(4) . . . . ?
C16 C17 C18 C21 164.8(3) . . . . ?
C16 C17 C18 C20 -68.1(4) . . . . ?
C13 C12 C7 C8 -0.9(6) . . . . ?
C13 C12 C7 C6 178.0(3) . . . . ?
C13 C14 C19 C23 -55.2(4) . . . . ?
C13 C14 C19 C18 179.8(3) . . . . ?
C13 C14 C15 C8 58.5(4) . . . . ?
C13 C14 C15 C16 -172.3(3) . . . . ?
C40 C37 C38 C39 72.5(4) . . . . ?
C40 C37 C38 C44 -108.5(4) . . . . ?
C40 C37 C36 C35 -70.8(4) . . . . ?
C17 C18 C21 C22 -156.0(3) . . . . ?
C17 C18 C21 C24 81.0(4) . . . . ?
O29 C27 C26 C25 164.4(5) . . . . ?
C47 C41 C42 C45 -50.9(4) . . . . ?
C47 C41 C42 C43 -171.9(3) . . . . ?
C47 C41 C37 C40 -51.3(4) . . . . ?
C47 C41 C37 C38 -171.6(3) . . . . ?
C47 C41 C37 C36 69.3(4) . . . . ?
C23 C19 C18 C17 167.3(3) . . . . ?
C23 C19 C18 C21 47.0(3) . . . . ?
C23 C19 C18 C20 -70.2(4) . . . . ?
C18 C19 C23 C22 -33.0(4) . . . . ?
C18 C21 C22 C23 23.4(4) . . . . ?
C18 C21 C24 O28 -52.8(5) . . . . ?
C18 C21 C24 C25 -168.7(4) . . . . ?
C11 C8 C7 C12 -107.8(4) . . . . ?
C11 C8 C7 C6 73.2(4) . . . . ?
C11 C8 C15 C14 77.1(4) . . . . ?
C11 C8 C15 C16 -50.8(4) . . . . ?
C11 C8 C9 C10 -70.8(4) . . . . ?
C52 C46 C51 C50 77.5(4) . . . . ?
C52 C46 C51 C53 -46.5(4) . . . . ?
C52 C46 C48 C47 -69.1(4) . . . . ?
C34 O33 C31 O32 -1.2(7) . . . . ?
C34 O33 C31 C30 178.6(4) . . . . ?
C34 C39 C38 C37 53.6(4) . . . . ?
C34 C39 C38 C44 -125.5(4) . . . . ?
C34 C35 C36 C37 -55.9(4) . . . . ?
C53 O57 C56 O58 175.9(5) . . . . ?
C53 O57 C56 C55 -2.2(5) . . . . ?
C53 C54 C55 C56 28.9(5) . . . . ?
C21 C24 C25 C26 88.3(5) . . . . ?
C38 C39 C34 O33 -180.0(3) . . . . ?
C38 C39 C34 C35 -59.5(4) . . . . ?
C38 C37 C36 C35 47.1(4) . . . . ?
C51 C46 C48 C47 164.8(3) . . . . ?
C51 C53 C54 C55 89.0(4) . . . . ?
C20 C18 C21 C22 76.7(4) . . . . ?
C20 C18 C21 C24 -46.4(4) . . . . ?
C48 C46 C51 C50 -156.4(3) . . . . ?
C48 C46 C51 C53 79.6(4) . . . . ?
C6 C5 C10 C9 60.7(4) . . . . ?
C5 O4 C2 O3 -0.9(7) . . . . ?
C5 O4 C2 C1 178.5(4) . . . . ?
C22 C21 C24 O28 -172.2(3) . . . . ?
C22 C21 C24 C25 72.0(5) . . . . ?
C56 O57 C53 C51 -100.3(4) . . . . ?
C56 O57 C53 C54 21.3(5) . . . . ?
C24 O28 C27 O29 175.4(5) . . . . ?
C24 O28 C27 C26 -4.5(5) . . . . ?
C24 C21 C22 C23 150.7(3) . . . . ?
C24 C25 C26 C27 28.1(5) . . . . ?
C54 C53 C51 C46 -167.3(3) . . . . ?
C54 C53 C51 C50 72.7(4) . . . . ?
C36 C37 C38 C39 -46.1(4) . . . . ?
C36 C37 C38 C44 132.9(4) . . . . ?
C27 O28 C24 C21 -99.3(4) . . . . ?
C27 O28 C24 C25 22.9(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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.588
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8014(19)
2 0.1986(19)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane/diethylether'
