# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_sh4089
_database_code_depnum_ccdc_archive 'CCDC 1895645'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H74 O4'
_chemical_formula_sum            'C72 H74 O4'
_chemical_formula_weight         1003.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4191(5)
_cell_length_b                   11.0485(5)
_cell_length_c                   13.1357(5)
_cell_angle_alpha                87.451(2)
_cell_angle_beta                 81.0290(10)
_cell_angle_gamma                75.138(2)
_cell_volume                     1443.64(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    6488
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77583
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         30.764
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8961
_reflns_number_gt                5527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+0.3104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8961
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.02701(12) 0.54691(11) -0.02767(9) 0.0138(2) Uani 1 1 d . . . . .
C2 C -0.03289(12) 0.61105(12) -0.11086(9) 0.0146(2) Uani 1 1 d . . . . .
C3 C 0.02332(13) 0.70164(12) -0.16500(10) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.13786(13) 0.72985(12) -0.14022(10) 0.0170(3) Uani 1 1 d . . . . .
C5 C 0.19500(13) 0.66689(12) -0.05781(10) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.14190(12) 0.57645(11) -0.00102(9) 0.0140(2) Uani 1 1 d . . . . .
C7 C 0.20278(12) 0.51052(12) 0.08387(9) 0.0149(2) Uani 1 1 d . . . . .
C8 C 0.14939(12) 0.42048(12) 0.13846(9) 0.0148(2) Uani 1 1 d . . . . .
C9 C 0.19792(14) 0.82637(13) -0.20427(11) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.33626(17) 0.82654(17) -0.17952(13) 0.0302(3) Uani 1 1 d . . . . .
C11 C 0.10414(18) 0.95722(15) -0.18346(14) 0.0328(4) Uani 1 1 d . . . . .
C12 C 0.21446(17) 0.79529(16) -0.31923(11) 0.0275(3) Uani 1 1 d . . . . .
C13 C 0.31928(13) 0.53965(12) 0.11029(10) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.41731(13) 0.56610(12) 0.12967(10) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.53340(12) 0.59554(12) 0.15770(10) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.58460(13) 0.54132(12) 0.24558(11) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.69623(13) 0.56814(13) 0.27564(11) 0.0198(3) Uani 1 1 d . . . . .
C18 C 0.75829(12) 0.65068(12) 0.21725(10) 0.0184(3) Uani 1 1 d . . . . .
C19 C 0.70885(13) 0.70523(13) 0.12882(10) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.59810(13) 0.67804(13) 0.09918(10) 0.0191(3) Uani 1 1 d . . . . .
C21 C 0.92482(14) 0.62543(14) 0.32810(11) 0.0216(3) Uani 1 1 d . . . . .
C22 C 1.04347(14) 0.67688(15) 0.33733(12) 0.0253(3) Uani 1 1 d . . . . .
C23 C 1.11354(15) 0.61896(16) 0.42747(12) 0.0284(3) Uani 1 1 d . . . . .
C24 C 1.24207(18) 0.6583(2) 0.42973(15) 0.0419(5) Uani 1 1 d . . . . .
C25 C 0.20625(13) 0.35919(12) 0.22503(10) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.24702(13) 0.30915(12) 0.30078(10) 0.0188(3) Uani 1 1 d . . . . .
C27 C 0.29599(13) 0.25115(12) 0.39143(10) 0.0179(3) Uani 1 1 d . . . . .
C28 C 0.23604(14) 0.16448(13) 0.44833(10) 0.0201(3) Uani 1 1 d . . . . .
C29 C 0.28449(14) 0.10864(13) 0.53531(11) 0.0206(3) Uani 1 1 d . . . . .
C30 C 0.39407(13) 0.13697(12) 0.56827(9) 0.0175(3) Uani 1 1 d . . . . .
C31 C 0.45382(14) 0.22350(14) 0.51314(10) 0.0216(3) Uani 1 1 d . . . . .
C32 C 0.40449(14) 0.27985(14) 0.42589(11) 0.0227(3) Uani 1 1 d . . . . .
C33 C 0.54797(14) 0.10297(13) 0.69026(10) 0.0194(3) Uani 1 1 d . . . . .
C34 C 0.57490(14) 0.02407(13) 0.78442(10) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.69687(16) 0.04107(16) 0.82655(12) 0.0292(3) Uani 1 1 d . . . . .
C36 C 0.72198(18) -0.03776(19) 0.92232(12) 0.0345(4) Uani 1 1 d . . . . .
O1 O 0.86737(9) 0.68397(9) 0.24036(8) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.43471(9) 0.07657(9) 0.65409(7) 0.0212(2) Uani 1 1 d . . . . .
H1 H -0.0220(16) 0.7483(15) -0.2225(13) 0.031(4) Uiso 1 1 d . . . . .
H2 H 0.2760(16) 0.6841(15) -0.0386(12) 0.028(4) Uiso 1 1 d . . . . .
H3 H 0.3317(16) 0.8526(16) -0.1068(14) 0.031(4) Uiso 1 1 d . . . . .
H4 H 0.4014(18) 0.7413(18) -0.1880(14) 0.040(5) Uiso 1 1 d . . . . .
H5 H 0.3719(17) 0.8868(17) -0.2305(14) 0.035(5) Uiso 1 1 d . . . . .
H6 H 0.0924(18) 0.9793(17) -0.1074(15) 0.040(5) Uiso 1 1 d . . . . .
H7 H 0.1429(17) 1.0229(16) -0.2217(13) 0.033(4) Uiso 1 1 d . . . . .
H8 H 0.0121(19) 0.9613(17) -0.2053(14) 0.044(5) Uiso 1 1 d . . . . .
H9 H 0.2737(19) 0.7055(19) -0.3326(14) 0.046(5) Uiso 1 1 d . . . . .
H10 H 0.1247(18) 0.8049(16) -0.3442(13) 0.037(5) Uiso 1 1 d . . . . .
H11 H 0.2620(16) 0.8539(16) -0.3611(13) 0.031(4) Uiso 1 1 d . . . . .
H12 H 0.5397(15) 0.4798(15) 0.2890(12) 0.023(4) Uiso 1 1 d . . . . .
H13 H 0.7279(16) 0.5310(15) 0.3382(13) 0.028(4) Uiso 1 1 d . . . . .
H14 H 0.7592(16) 0.7592(15) 0.0872(12) 0.027(4) Uiso 1 1 d . . . . .
H15 H 0.5670(16) 0.7164(15) 0.0346(13) 0.028(4) Uiso 1 1 d . . . . .
H16 H 0.8563(15) 0.6435(14) 0.3910(12) 0.018(4) Uiso 1 1 d . . . . .
H17 H 0.9551(15) 0.5329(15) 0.3172(11) 0.020(4) Uiso 1 1 d . . . . .
H18 H 1.0107(16) 0.7683(16) 0.3454(12) 0.028(4) Uiso 1 1 d . . . . .
H19 H 1.1073(17) 0.6620(15) 0.2706(13) 0.031(4) Uiso 1 1 d . . . . .
H20 H 1.0499(17) 0.6397(15) 0.4948(13) 0.028(4) Uiso 1 1 d . . . . .
H21 H 1.1345(17) 0.5270(17) 0.4217(13) 0.033(5) Uiso 1 1 d . . . . .
H22 H 1.2224(19) 0.751(2) 0.4362(15) 0.048(6) Uiso 1 1 d . . . . .
H23 H 1.291(2) 0.6158(19) 0.4876(16) 0.054(6) Uiso 1 1 d . . . . .
H24 H 1.302(2) 0.633(2) 0.3653(17) 0.057(6) Uiso 1 1 d . . . . .
H25 H 0.1584(17) 0.1449(16) 0.4241(13) 0.033(5) Uiso 1 1 d . . . . .
H26 H 0.2429(17) 0.0474(16) 0.5744(13) 0.034(5) Uiso 1 1 d . . . . .
H27 H 0.5266(18) 0.2471(17) 0.5364(14) 0.041(5) Uiso 1 1 d . . . . .
H28 H 0.4503(16) 0.3419(16) 0.3867(13) 0.030(4) Uiso 1 1 d . . . . .
H29 H 0.6280(16) 0.0838(14) 0.6348(12) 0.025(4) Uiso 1 1 d . . . . .
H30 H 0.5293(15) 0.1937(15) 0.7062(11) 0.022(4) Uiso 1 1 d . . . . .
H31 H 0.5875(16) -0.0661(16) 0.7667(12) 0.026(4) Uiso 1 1 d . . . . .
H32 H 0.4943(16) 0.0479(15) 0.8376(12) 0.024(4) Uiso 1 1 d . . . . .
H33 H 0.7767(19) 0.0164(17) 0.7711(14) 0.043(5) Uiso 1 1 d . . . . .
H34 H 0.6837(18) 0.1337(18) 0.8423(14) 0.041(5) Uiso 1 1 d . . . . .
H35 H 0.6460(19) -0.0142(17) 0.9752(14) 0.039(5) Uiso 1 1 d . . . . .
H36 H 0.733(2) -0.129(2) 0.9068(16) 0.062(6) Uiso 1 1 d . . . . .
H37 H 0.804(2) -0.031(2) 0.9515(16) 0.060(6) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4151(16) . ?
C1 C6 1.4155(16) . ?
C1 C1 1.423(2) 2_565 ?
C2 C3 1.3993(17) . ?
C2 C8 1.4462(16) 2_565 ?
C3 C4 1.3958(17) . ?
C3 H1 1.006(17) . ?
C4 C5 1.3898(17) . ?
C4 C9 1.5281(17) . ?
C5 C6 1.3963(17) . ?
C5 H2 0.982(16) . ?
C6 C7 1.4448(17) . ?
C7 C8 1.3818(17) . ?
C7 C13 1.4280(17) . ?
C8 C25 1.4278(17) . ?
C8 C2 1.4462(16) 2_565 ?
C9 C10 1.527(2) . ?
C9 C11 1.532(2) . ?
C9 C12 1.537(2) . ?
C10 H3 1.000(17) . ?
C10 H4 1.009(19) . ?
C10 H5 1.020(18) . ?
C11 H6 1.021(19) . ?
C11 H7 0.998(17) . ?
C11 H8 1.033(19) . ?
C12 H9 1.03(2) . ?
C12 H10 1.017(18) . ?
C12 H11 1.008(17) . ?
C13 C14 1.1976(17) . ?
C14 C15 1.4337(17) . ?
C15 C16 1.3938(18) . ?
C15 C20 1.4027(18) . ?
C16 C17 1.3882(18) . ?
C16 H12 1.025(16) . ?
C17 C18 1.3870(19) . ?
C17 H13 0.968(16) . ?
C18 O1 1.3605(15) . ?
C18 C19 1.3939(18) . ?
C19 C20 1.3790(18) . ?
C19 H14 0.986(16) . ?
C20 H15 0.994(16) . ?
C21 O1 1.4335(16) . ?
C21 C22 1.5097(19) . ?
C21 H16 0.995(15) . ?
C21 H17 1.000(15) . ?
C22 C23 1.519(2) . ?
C22 H18 0.985(17) . ?
C22 H19 1.006(17) . ?
C23 C24 1.515(2) . ?
C23 H20 1.015(17) . ?
C23 H21 0.987(18) . ?
C24 H22 0.99(2) . ?
C24 H23 1.01(2) . ?
C24 H24 0.98(2) . ?
C25 C26 1.1993(18) . ?
C26 C27 1.4293(17) . ?
C27 C32 1.3927(18) . ?
C27 C28 1.4011(18) . ?
C28 C29 1.3779(18) . ?
C28 H25 0.989(17) . ?
C29 C30 1.3922(18) . ?
C29 H26 0.980(17) . ?
C30 O2 1.3538(15) . ?
C30 C31 1.3890(18) . ?
C31 C32 1.3861(18) . ?
C31 H27 0.958(18) . ?
C32 H28 1.011(17) . ?
C33 O2 1.4377(15) . ?
C33 C34 1.5018(18) . ?
C33 H29 1.003(16) . ?
C33 H30 0.997(16) . ?
C34 C35 1.519(2) . ?
C34 H31 1.004(16) . ?
C34 H32 0.991(16) . ?
C35 C36 1.516(2) . ?
C35 H33 1.004(19) . ?
C35 H34 1.023(19) . ?
C36 H35 0.957(19) . ?
C36 H36 1.01(2) . ?
C36 H37 1.01(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.16(11) . . ?
C2 C1 C1 120.29(13) . 2_565 ?
C6 C1 C1 120.54(13) . 2_565 ?
C3 C2 C1 119.18(11) . . ?
C3 C2 C8 121.90(11) . 2_565 ?
C1 C2 C8 118.92(11) . 2_565 ?
C4 C3 C2 121.99(11) . . ?
C4 C3 H1 119.7(9) . . ?
C2 C3 H1 118.3(9) . . ?
C5 C4 C3 118.22(11) . . ?
C5 C4 C9 121.95(11) . . ?
C3 C4 C9 119.83(11) . . ?
C4 C5 C6 121.85(11) . . ?
C4 C5 H2 120.3(9) . . ?
C6 C5 H2 117.8(9) . . ?
C5 C6 C1 119.59(11) . . ?
C5 C6 C7 121.48(11) . . ?
C1 C6 C7 118.92(11) . . ?
C8 C7 C13 120.51(11) . . ?
C8 C7 C6 120.56(11) . . ?
C13 C7 C6 118.93(11) . . ?
C7 C8 C25 120.48(11) . . ?
C7 C8 C2 120.75(11) . 2_565 ?
C25 C8 C2 118.75(11) . 2_565 ?
C10 C9 C4 112.24(11) . . ?
C10 C9 C11 108.70(13) . . ?
C4 C9 C11 109.44(12) . . ?
C10 C9 C12 107.50(12) . . ?
C4 C9 C12 109.28(11) . . ?
C11 C9 C12 109.64(12) . . ?
C9 C10 H3 111.8(10) . . ?
C9 C10 H4 112.4(10) . . ?
H3 C10 H4 106.5(14) . . ?
C9 C10 H5 106.5(10) . . ?
H3 C10 H5 111.1(13) . . ?
H4 C10 H5 108.5(14) . . ?
C9 C11 H6 110.6(10) . . ?
C9 C11 H7 111.3(10) . . ?
H6 C11 H7 105.5(14) . . ?
C9 C11 H8 110.0(10) . . ?
H6 C11 H8 110.3(15) . . ?
H7 C11 H8 109.1(14) . . ?
C9 C12 H9 109.6(10) . . ?
C9 C12 H10 112.3(10) . . ?
H9 C12 H10 110.3(14) . . ?
C9 C12 H11 109.3(9) . . ?
H9 C12 H11 107.4(14) . . ?
H10 C12 H11 107.8(13) . . ?
C14 C13 C7 177.99(14) . . ?
C13 C14 C15 177.30(14) . . ?
C16 C15 C20 118.33(11) . . ?
C16 C15 C14 119.68(12) . . ?
C20 C15 C14 121.99(12) . . ?
C17 C16 C15 121.39(12) . . ?
C17 C16 H12 118.9(9) . . ?
C15 C16 H12 119.7(9) . . ?
C18 C17 C16 119.47(12) . . ?
C18 C17 H13 121.0(10) . . ?
C16 C17 H13 119.5(10) . . ?
O1 C18 C17 124.13(12) . . ?
O1 C18 C19 115.97(12) . . ?
C17 C18 C19 119.91(12) . . ?
C20 C19 C18 120.39(12) . . ?
C20 C19 H14 122.2(9) . . ?
C18 C19 H14 117.3(9) . . ?
C19 C20 C15 120.52(12) . . ?
C19 C20 H15 118.4(9) . . ?
C15 C20 H15 121.0(9) . . ?
O1 C21 C22 107.57(12) . . ?
O1 C21 H16 109.7(8) . . ?
C22 C21 H16 111.2(8) . . ?
O1 C21 H17 109.2(8) . . ?
C22 C21 H17 110.0(8) . . ?
H16 C21 H17 109.1(12) . . ?
C21 C22 C23 111.88(13) . . ?
C21 C22 H18 107.9(9) . . ?
C23 C22 H18 110.6(9) . . ?
C21 C22 H19 108.7(9) . . ?
C23 C22 H19 111.0(9) . . ?
H18 C22 H19 106.5(13) . . ?
C24 C23 C22 112.18(15) . . ?
C24 C23 H20 111.3(9) . . ?
C22 C23 H20 110.2(9) . . ?
C24 C23 H21 109.3(10) . . ?
C22 C23 H21 108.4(10) . . ?
H20 C23 H21 105.1(14) . . ?
C23 C24 H22 110.2(11) . . ?
C23 C24 H23 111.8(12) . . ?
H22 C24 H23 110.2(16) . . ?
C23 C24 H24 108.8(12) . . ?
H22 C24 H24 108.6(17) . . ?
H23 C24 H24 107.1(16) . . ?
C26 C25 C8 176.39(14) . . ?
C25 C26 C27 179.18(14) . . ?
C32 C27 C28 118.16(12) . . ?
C32 C27 C26 120.76(12) . . ?
C28 C27 C26 121.07(12) . . ?
C29 C28 C27 120.59(12) . . ?
C29 C28 H25 121.4(10) . . ?
C27 C28 H25 118.0(10) . . ?
C28 C29 C30 120.70(13) . . ?
C28 C29 H26 120.3(10) . . ?
C30 C29 H26 119.0(10) . . ?
O2 C30 C31 124.40(12) . . ?
O2 C30 C29 116.24(12) . . ?
C31 C30 C29 119.36(12) . . ?
C32 C31 C30 119.79(12) . . ?
C32 C31 H27 119.6(11) . . ?
C30 C31 H27 120.6(11) . . ?
C31 C32 C27 121.39(13) . . ?
C31 C32 H28 118.3(9) . . ?
C27 C32 H28 120.3(9) . . ?
O2 C33 C34 108.01(11) . . ?
O2 C33 H29 109.8(9) . . ?
C34 C33 H29 111.0(9) . . ?
O2 C33 H30 110.4(9) . . ?
C34 C33 H30 111.0(9) . . ?
H29 C33 H30 106.7(12) . . ?
C33 C34 C35 112.28(12) . . ?
C33 C34 H31 108.8(9) . . ?
C35 C34 H31 110.3(9) . . ?
C33 C34 H32 108.1(9) . . ?
C35 C34 H32 109.7(9) . . ?
H31 C34 H32 107.6(13) . . ?
C36 C35 C34 111.79(14) . . ?
C36 C35 H33 109.9(10) . . ?
C34 C35 H33 107.9(10) . . ?
C36 C35 H34 110.2(10) . . ?
C34 C35 H34 109.4(10) . . ?
H33 C35 H34 107.5(15) . . ?
C35 C36 H35 110.0(11) . . ?
C35 C36 H36 110.0(12) . . ?
H35 C36 H36 106.6(17) . . ?
C35 C36 H37 114.3(12) . . ?
H35 C36 H37 107.9(16) . . ?
H36 C36 H37 107.8(16) . . ?
C18 O1 C21 117.58(11) . . ?
C30 O2 C33 117.87(10) . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_sh4092
_database_code_depnum_ccdc_archive 'CCDC 1895646'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H122 O4'
_chemical_formula_sum            'C96 H122 O4'
_chemical_formula_weight         1339.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.701(3)
_cell_length_b                   12.944(4)
_cell_length_c                   17.212(5)
_cell_angle_alpha                76.316(9)
_cell_angle_beta                 80.633(8)
_cell_angle_gamma                74.795(9)
_cell_volume                     2014.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    869
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.49

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16556
_diffrn_reflns_av_unetI/netI     0.2805
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.225
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8277
_reflns_number_gt                2379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8277
_refine_ls_number_parameters     476
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.2736
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1838
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 1.5289(4) 0.0074(3) 0.45863(19) 0.0195(10) Uani 1 1 d . . . . .
C2 C 1.6575(4) -0.0646(3) 0.4339(2) 0.0177(10) Uani 1 1 d . . . . .
C3 C 1.7107(4) -0.0506(3) 0.3527(2) 0.0228(11) Uani 1 1 d . . . . .
H3 H 1.7971 -0.0989 0.3366 0.015(10) Uiso 1 1 calc R . . . .
C4 C 1.6414(4) 0.0315(3) 0.2950(2) 0.0223(10) Uani 1 1 d . . . . .
C5 C 1.5167(4) 0.1031(3) 0.3204(2) 0.0235(10) Uani 1 1 d . . . . .
H5 H 1.4691 0.1608 0.2815 0.028 Uiso 1 1 calc R U . . .
C6 C 1.4591(4) 0.0929(3) 0.4011(2) 0.0195(10) Uani 1 1 d . . . . .
C7 C 1.3267(4) 0.1669(3) 0.4267(2) 0.0208(10) Uani 1 1 d . . . . .
C8 C 1.2726(4) 0.1527(3) 0.5068(2) 0.0208(10) Uani 1 1 d . . . . .
C9 C 1.6906(5) 0.0400(3) 0.2048(2) 0.0298(11) Uani 1 1 d . . . . .
C10 C 1.8388(5) -0.0339(3) 0.1883(2) 0.0476(14) Uani 1 1 d . . . . .
H10A H 1.9091 -0.0155 0.2146 0.071 Uiso 1 1 calc R U . . .
H10B H 1.8672 -0.0229 0.1302 0.071 Uiso 1 1 calc R U . . .
H10C H 1.8352 -0.1104 0.2096 0.071 Uiso 1 1 calc R U . . .
C11 C 1.5817(5) 0.0055(4) 0.1665(2) 0.0490(14) Uani 1 1 d . U . . .
H11A H 1.5781 -0.0702 0.1916 0.073 Uiso 1 1 calc R U . . .
H11B H 1.6112 0.0110 0.1088 0.073 Uiso 1 1 calc R U . . .
H11C H 1.4864 0.0536 0.1748 0.073 Uiso 1 1 calc R U . . .
C12 C 1.6953(4) 0.1581(3) 0.1633(2) 0.0356(12) Uani 1 1 d . . . . .
H12A H 1.6003 0.2065 0.1722 0.053 Uiso 1 1 calc R U . . .
H12B H 1.7223 0.1621 0.1054 0.053 Uiso 1 1 calc R U . . .
H12C H 1.7662 0.1811 0.1858 0.053 Uiso 1 1 calc R U . . .
C13 C 1.2580(4) 0.2538(3) 0.3679(2) 0.0235(11) Uani 1 1 d . . . . .
C14 C 1.2035(5) 0.3254(3) 0.3152(2) 0.0250(11) Uani 1 1 d . . . . .
C15 C 1.1399(5) 0.4103(3) 0.2526(2) 0.0294(11) Uani 1 1 d . . . . .
C16 C 1.2075(5) 0.4242(3) 0.1754(2) 0.0403(13) Uani 1 1 d . . . . .
H16 H 1.2984 0.3777 0.1637 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1447(5) 0.5051(4) 0.1144(3) 0.0439(14) Uani 1 1 d . . . . .
H17 H 1.1920 0.5132 0.0612 0.053 Uiso 1 1 calc R U . . .
C18 C 1.0133(5) 0.5739(4) 0.1311(3) 0.0379(12) Uani 1 1 d . . . . .
O1 O 0.9424(3) 0.6565(2) 0.07474(18) 0.0501(9) Uani 1 1 d . . . . .
C19 C 0.9451(5) 0.5627(4) 0.2087(3) 0.0415(13) Uani 1 1 d . . . . .
H19 H 0.8558 0.6111 0.2204 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0066(5) 0.4811(3) 0.2690(2) 0.0357(12) Uani 1 1 d . . . . .
H20 H 0.9586 0.4728 0.3221 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0048(5) 0.6670(4) -0.0077(2) 0.0539(15) Uani 1 1 d . . . . .
H21A H 1.0167 0.5981 -0.0262 0.065 Uiso 1 1 calc R U . . .
H21B H 1.1003 0.6837 -0.0132 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9040(5) 0.7592(4) -0.0571(3) 0.0542(15) Uani 1 1 d . . . . .
H22A H 0.8079 0.7428 -0.0484 0.065 Uiso 1 1 calc R U . . .
H22B H 0.9392 0.7629 -0.1148 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8896(5) 0.8694(4) -0.0372(3) 0.0495(14) Uani 1 1 d . . . . .
H23A H 0.8613 0.8637 0.0213 0.059 Uiso 1 1 calc R U . . .
H23B H 0.9849 0.8874 -0.0493 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7824(5) 0.9622(4) -0.0816(3) 0.0610(16) Uani 1 1 d . . . . .
H24A H 0.8058 0.9640 -0.1400 0.073 Uiso 1 1 calc R U . . .
H24B H 0.6856 0.9473 -0.0659 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7776(6) 1.0731(4) -0.0665(3) 0.0741(19) Uani 1 1 d D . . . .
H25A H 0.8797 1.0764 -0.0732 0.089 Uiso 0.478(5) 1 calc R U P A 1
H25B H 0.7465 1.0670 -0.0082 0.089 Uiso 0.478(5) 1 calc R U P A 1
H25C H 0.8586 1.1029 -0.0979 0.089 Uiso 0.522(5) 1 calc R U P A 2
H25D H 0.7793 1.0705 -0.0087 0.089 Uiso 0.522(5) 1 calc R U P A 2
C26A C 0.6986(8) 1.1900(6) -0.1047(5) 0.0397(19) Uani 0.478(5) 1 d D U P A 1
H26A H 0.7053 1.1994 -0.1638 0.048 Uiso 0.478(5) 1 calc R U P A 1
H26B H 0.7405 1.2452 -0.0919 0.048 Uiso 0.478(5) 1 calc R U P A 1
C27A C 0.5394(8) 1.2017(6) -0.0670(5) 0.0400(19) Uani 0.478(5) 1 d D U P A 1
H27A H 0.5332 1.1895 -0.0077 0.048 Uiso 0.478(5) 1 calc R U P A 1
H27B H 0.4967 1.1482 -0.0815 0.048 Uiso 0.478(5) 1 calc R U P A 1
C26B C 0.6282(8) 1.1427(6) -0.0966(5) 0.0420(19) Uani 0.522(5) 1 d D U P A 2
H26C H 0.6299 1.1487 -0.1552 0.050 Uiso 0.522(5) 1 calc R U P A 2
H26D H 0.5490 1.1085 -0.0682 0.050 Uiso 0.522(5) 1 calc R U P A 2
C27B C 0.6091(8) 1.2574(6) -0.0767(5) 0.0417(19) Uani 0.522(5) 1 d D U P A 2
H27C H 0.6858 1.2932 -0.1070 0.050 Uiso 0.522(5) 1 calc R U P A 2
H27D H 0.6113 1.2513 -0.0185 0.050 Uiso 0.522(5) 1 calc R U P A 2
C28 C 0.4584(6) 1.3232(5) -0.1033(3) 0.0722(18) Uani 1 1 d D . . . .
H28A H 0.4961 1.3369 -0.1609 0.087 Uiso 0.478(5) 1 calc R U P A 1
H28B H 0.3569 1.3208 -0.1018 0.087 Uiso 0.478(5) 1 calc R U P A 1
H28C H 0.4565 1.3367 -0.1623 0.087 Uiso 0.522(5) 1 calc R U P A 2
H28D H 0.3804 1.2874 -0.0753 0.087 Uiso 0.522(5) 1 calc R U P A 2
C29 C 0.4534(7) 1.4248(6) -0.0751(3) 0.094(2) Uani 1 1 d . . . . .
H29A H 0.4302 1.4116 -0.0159 0.113 Uiso 1 1 calc R U . . .
H29B H 0.5498 1.4410 -0.0876 0.113 Uiso 1 1 calc R U . . .
C30 C 0.3478(7) 1.5204(4) -0.1115(3) 0.095(2) Uani 1 1 d . . . . .
H30A H 0.3682 1.5328 -0.1702 0.143 Uiso 1 1 calc R U . . .
H30B H 0.3534 1.5848 -0.0928 0.143 Uiso 1 1 calc R U . . .
H30C H 0.2511 1.5073 -0.0958 0.143 Uiso 1 1 calc R U . . .
C31 C 1.1432(5) 0.2273(3) 0.5318(2) 0.0232(11) Uani 1 1 d . . . . .
C32 C 1.0366(5) 0.2867(3) 0.5553(2) 0.0265(11) Uani 1 1 d . . . . .
C33 C 0.9059(4) 0.3560(3) 0.5846(2) 0.0239(11) Uani 1 1 d . . . . .
C34 C 0.8306(5) 0.4460(3) 0.5336(2) 0.0301(11) Uani 1 1 d . . . . .
H34 H 0.8678 0.4640 0.4788 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7019(4) 0.5097(3) 0.5619(2) 0.0301(11) Uani 1 1 d . . . . .
H35 H 0.6512 0.5704 0.5263 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6468(5) 0.4852(3) 0.6417(2) 0.0228(11) Uani 1 1 d . . . . .
O2 O 0.5199(3) 0.5427(2) 0.67412(15) 0.0285(7) Uani 1 1 d . . . . .
C37 C 0.7222(4) 0.3985(3) 0.6932(2) 0.0262(11) Uani 1 1 d . . . . .
H37 H 0.6868 0.3829 0.7485 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8489(4) 0.3343(3) 0.6650(2) 0.0308(11) Uani 1 1 d . . . . .
H38 H 0.8986 0.2737 0.7012 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4346(4) 0.6281(3) 0.6208(2) 0.0278(11) Uani 1 1 d . . . . .
H39A H 0.4091 0.5980 0.5787 0.033 Uiso 1 1 calc R U . . .
H39B H 0.4894 0.6839 0.5942 0.033 Uiso 1 1 calc R U . . .
C40 C 0.2992(4) 0.6795(3) 0.6690(2) 0.0285(11) Uani 1 1 d . . . . .
H40A H 0.2441 0.6234 0.6941 0.034 Uiso 1 1 calc R U . . .
H40B H 0.3262 0.7058 0.7126 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2056(4) 0.7737(3) 0.6172(2) 0.0287(11) Uani 1 1 d . . . . .
H41A H 0.1733 0.7457 0.5763 0.034 Uiso 1 1 calc R U . . .
H41B H 0.2642 0.8262 0.5885 0.034 Uiso 1 1 calc R U . . .
C42 C 0.0737(4) 0.8346(3) 0.6637(2) 0.0273(11) Uani 1 1 d . . . . .
H42A H 0.0127 0.7830 0.6905 0.033 Uiso 1 1 calc R U . . .
H42B H 0.1056 0.8601 0.7062 0.033 Uiso 1 1 calc R U . . .
C43 C -0.0158(4) 0.9318(3) 0.6116(2) 0.0300(11) Uani 1 1 d . . . . .
H43A H -0.0490 0.9061 0.5697 0.036 Uiso 1 1 calc R U . . .
H43B H 0.0457 0.9826 0.5841 0.036 Uiso 1 1 calc R U . . .
C44 C -0.1466(4) 0.9943(3) 0.6578(2) 0.0289(11) Uani 1 1 d . . . . .
H44A H -0.2083 0.9436 0.6853 0.035 Uiso 1 1 calc R U . . .
H44B H -0.1135 1.0199 0.6998 0.035 Uiso 1 1 calc R U . . .
C45 C -0.2358(4) 1.0919(3) 0.6055(2) 0.0272(11) Uani 1 1 d . . . . .
H45A H -0.2652 1.0670 0.5619 0.033 Uiso 1 1 calc R U . . .
H45B H -0.1756 1.1445 0.5802 0.033 Uiso 1 1 calc R U . . .
C46 C -0.3704(4) 1.1505(3) 0.6520(2) 0.0268(11) Uani 1 1 d . . . . .
H46A H -0.4316 1.0981 0.6760 0.032 Uiso 1 1 calc R U . . .
H46B H -0.3408 1.1730 0.6967 0.032 Uiso 1 1 calc R U . . .
C47 C -0.4594(4) 1.2504(3) 0.6015(2) 0.0301(11) Uani 1 1 d . . . . .
H47A H -0.4905 1.2283 0.5572 0.036 Uiso 1 1 calc R U . . .
H47B H -0.3988 1.3031 0.5773 0.036 Uiso 1 1 calc R U . . .
C48 C -0.5921(4) 1.3071(3) 0.6503(2) 0.0373(12) Uani 1 1 d . . . . .
H48A H -0.6576 1.2580 0.6697 0.056 Uiso 1 1 calc R U . . .
H48B H -0.6412 1.3742 0.6161 0.056 Uiso 1 1 calc R U . . .
H48C H -0.5626 1.3253 0.6962 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.404(5) . ?
C1 C2 1.418(5) . ?
C1 C1 1.430(6) 2_856 ?
C2 C3 1.395(4) . ?
C2 C8 1.439(5) 2_856 ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C9 1.534(5) . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(5) . ?
C7 C8 1.380(5) . ?
C7 C13 1.422(5) . ?
C8 C2 1.439(5) 2_856 ?
C8 C31 1.441(5) . ?
C9 C10 1.529(5) . ?
C9 C12 1.536(5) . ?
C9 C11 1.537(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.209(5) . ?
C14 C15 1.432(6) . ?
C15 C16 1.377(5) . ?
C15 C20 1.405(5) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 O1 1.378(5) . ?
C18 C19 1.383(5) . ?
O1 C21 1.439(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.510(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.511(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26A 1.547(6) . ?
C25 C26B 1.587(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A C27A 1.557(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28 1.590(6) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C26B C27B 1.559(7) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28 1.566(6) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28 C29 1.493(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29 C30 1.466(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.191(5) . ?
C32 C33 1.440(5) . ?
C33 C34 1.394(5) . ?
C33 C38 1.396(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 O2 1.369(4) . ?
C36 C37 1.374(5) . ?
O2 C39 1.427(4) . ?
C37 C38 1.378(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.518(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.528(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.512(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.533(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.531(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.3(3) . . ?
C6 C1 C1 120.5(5) . 2_856 ?
C2 C1 C1 120.2(5) . 2_856 ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C8 121.6(4) . 2_856 ?
C1 C2 C8 118.9(3) . 2_856 ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C9 122.2(4) . . ?
C5 C4 C9 119.7(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C7 121.9(4) . . ?
C1 C6 C7 119.2(3) . . ?
C8 C7 C13 121.6(4) . . ?
C8 C7 C6 119.9(4) . . ?
C13 C7 C6 118.5(4) . . ?
C7 C8 C2 121.3(4) . 2_856 ?
C7 C8 C31 119.6(4) . . ?
C2 C8 C31 119.1(3) 2_856 . ?
C10 C9 C4 112.6(4) . . ?
C10 C9 C12 108.3(3) . . ?
C4 C9 C12 111.0(3) . . ?
C10 C9 C11 108.2(3) . . ?
C4 C9 C11 108.4(3) . . ?
C12 C9 C11 108.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C7 177.1(5) . . ?
C13 C14 C15 179.6(5) . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 C14 120.9(4) . . ?
C20 C15 C14 120.4(4) . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O1 C18 C17 124.2(4) . . ?
O1 C18 C19 115.8(5) . . ?
C17 C18 C19 120.0(4) . . ?
C18 O1 C21 117.8(4) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O1 C21 C22 107.3(4) . . ?
O1 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O1 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 113.5(4) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 115.0(4) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 114.6(4) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26A 132.5(6) . . ?
C24 C25 C26B 101.9(5) . . ?
C24 C25 H25A 104.1 . . ?
C26A C25 H25A 104.1 . . ?
C24 C25 H25B 104.1 . . ?
C26A C25 H25B 104.1 . . ?
H25A C25 H25B 105.5 . . ?
C24 C25 H25C 111.4 . . ?
C26B C25 H25C 111.4 . . ?
C24 C25 H25D 111.4 . . ?
C26B C25 H25D 111.4 . . ?
H25C C25 H25D 109.3 . . ?
C25 C26A C27A 105.3(6) . . ?
C25 C26A H26A 110.7 . . ?
C27A C26A H26A 110.7 . . ?
C25 C26A H26B 110.7 . . ?
C27A C26A H26B 110.7 . . ?
H26A C26A H26B 108.8 . . ?
C26A C27A C28 105.8(6) . . ?
C26A C27A H27A 110.6 . . ?
C28 C27A H27A 110.6 . . ?
C26A C27A H27B 110.6 . . ?
C28 C27A H27B 110.6 . . ?
H27A C27A H27B 108.7 . . ?
C27B C26B C25 105.2(6) . . ?
C27B C26B H26C 110.7 . . ?
C25 C26B H26C 110.7 . . ?
C27B C26B H26D 110.7 . . ?
C25 C26B H26D 110.7 . . ?
H26C C26B H26D 108.8 . . ?
C26B C27B C28 104.5(6) . . ?
C26B C27B H27C 110.9 . . ?
C28 C27B H27C 110.9 . . ?
C26B C27B H27D 110.9 . . ?
C28 C27B H27D 110.9 . . ?
H27C C27B H27D 108.9 . . ?
C29 C28 C27B 97.3(5) . . ?
C29 C28 C27A 127.4(6) . . ?
C29 C28 H28A 105.5 . . ?
C27A C28 H28A 105.5 . . ?
C29 C28 H28B 105.5 . . ?
C27A C28 H28B 105.5 . . ?
H28A C28 H28B 106.0 . . ?
C29 C28 H28C 112.3 . . ?
C27B C28 H28C 112.3 . . ?
C29 C28 H28D 112.3 . . ?
C27B C28 H28D 112.3 . . ?
H28C C28 H28D 109.9 . . ?
C30 C29 C28 113.5(5) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C8 177.6(5) . . ?
C31 C32 C33 178.4(4) . . ?
C34 C33 C38 117.6(4) . . ?
C34 C33 C32 121.3(4) . . ?
C38 C33 C32 121.1(4) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
O2 C36 C37 116.5(4) . . ?
O2 C36 C35 124.1(4) . . ?
C37 C36 C35 119.5(4) . . ?
C36 O2 C39 117.6(3) . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
O2 C39 C40 108.6(3) . . ?
O2 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O2 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C41 C40 C39 111.9(3) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 114.2(3) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 113.7(3) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 114.1(3) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 113.9(3) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 113.3(3) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 114.4(3) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C48 112.8(3) . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063

_shelxl_version_number           2014/6

