# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_H134xyl
_database_code_depnum_ccdc_archive 'CCDC 1994170'
loop_
_audit_author_name
_audit_author_address
'Jacky S. Bouanga Boudiombo'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 '4,4-isopropylidene bisphenol-3,4-xylenol'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H26 O3'
_chemical_formula_weight         350.44

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.4218(6)
_cell_length_b                   14.8289(14)
_cell_length_c                   20.2173(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.132(2)
_cell_angle_gamma                90
_cell_volume                     1914.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30901
_cell_measurement_theta_min      1.706
_cell_measurement_theta_max      28.339

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30151
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4783
_reflns_number_gt                3382
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0483P)²+0.4563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     251
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
O1 O 0.82345(17) 0.17383(7) 0.43471(6) 0.0347(3) Uani 1 1 d D . . . .
C1 C 0.8059(2) 0.26522(10) 0.42280(7) 0.0263(3) Uani 1 1 d . . . . .
H1 H 0.701(2) 0.1515(14) 0.4547(9) 0.071(7) Uiso 1 1 d D . . . .
H61 H 0.373(2) 0.0887(14) 0.4580(8) 0.072(7) Uiso 1 1 d D . . . .
C2 C 0.9698(2) 0.30830(11) 0.39651(7) 0.0290(3) Uani 1 1 d . . . . .
H2 H 1.090324 0.275214 0.387583 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9570(2) 0.39965(11) 0.38334(7) 0.0290(3) Uani 1 1 d . . . . .
H3 H 1.070342 0.428525 0.365330 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7831(2) 0.45090(10) 0.39562(7) 0.0268(3) Uani 1 1 d . . . . .
C5 C 0.6219(2) 0.40595(11) 0.42191(7) 0.0308(3) Uani 1 1 d . . . . .
H5 H 0.501318 0.438890 0.430974 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6313(2) 0.31399(11) 0.43546(7) 0.0306(3) Uani 1 1 d . . . . .
H6 H 0.518007 0.284859 0.453340 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7797(3) 0.55251(10) 0.38012(7) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.5765(3) 0.59734(12) 0.39669(9) 0.0488(5) Uani 1 1 d . . . . .
H8A H 0.579166 0.661546 0.385322 0.073 Uiso 1 1 calc R U . . .
H8B H 0.563783 0.590710 0.444320 0.073 Uiso 1 1 calc R U . . .
H8C H 0.456617 0.568428 0.371019 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9613(3) 0.59832(12) 0.42354(8) 0.0485(5) Uani 1 1 d . . . . .
H9A H 1.093952 0.569812 0.415469 0.073 Uiso 1 1 calc R U . . .
H9B H 0.939945 0.591795 0.470577 0.073 Uiso 1 1 calc R U . . .
H9C H 0.965618 0.662499 0.412198 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8004(2) 0.56409(10) 0.30535(7) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.6326(2) 0.54289(10) 0.25818(7) 0.0305(3) Uani 1 1 d . . . . .
H11 H 0.504355 0.523481 0.272930 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6477(2) 0.54934(10) 0.19049(7) 0.0288(3) Uani 1 1 d . . . . .
H12 H 0.530676 0.535029 0.159452 0.035 Uiso 1 1 calc R U . . .
O13 O 0.84522(16) 0.57978(7) 0.10066(5) 0.0316(3) Uani 1 1 d D . . . .
C13 C 0.8337(2) 0.57668(9) 0.16843(7) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.9750(16) 0.6083(12) 0.0905(10) 0.061(6) Uiso 1 1 d D . . . .
C14 C 1.0024(2) 0.59812(11) 0.21372(7) 0.0314(3) Uani 1 1 d . . . . .
H14 H 1.130535 0.617134 0.198689 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9842(2) 0.59178(11) 0.28146(7) 0.0318(3) Uani 1 1 d . . . . .
H15 H 1.101256 0.606884 0.312244 0.038 Uiso 1 1 calc R U . . .
O61 O 0.49382(17) 0.10583(8) 0.48878(5) 0.0336(3) Uani 1 1 d D . . . .
C61 C 0.4347(2) 0.11838(10) 0.55196(7) 0.0269(3) Uani 1 1 d . . . . .
C62 C 0.5779(2) 0.15678(10) 0.59950(7) 0.0304(3) Uani 1 1 d . . . . .
H62 H 0.712459 0.173511 0.588219 0.037 Uiso 1 1 calc R U . . .
C63 C 0.5264(3) 0.17123(10) 0.66406(8) 0.0318(4) Uani 1 1 d . . . . .
C64 C 0.3277(2) 0.14678(11) 0.68020(8) 0.0322(3) Uani 1 1 d . . . . .
C65 C 0.1881(2) 0.10760(11) 0.63200(8) 0.0340(4) Uani 1 1 d . . . . .
H65 H 0.053671 0.090269 0.643039 0.041 Uiso 1 1 calc R U . . .
C66 C 0.2387(2) 0.09282(11) 0.56783(7) 0.0315(3) Uani 1 1 d . . . . .
H66 H 0.140551 0.065637 0.535356 0.038 Uiso 1 1 calc R U . . .
C67 C 0.6845(3) 0.21234(14) 0.71532(9) 0.0503(5) Uani 1 1 d . . . . .
H67A H 0.809895 0.229198 0.694514 0.075 Uiso 1 1 calc R U . . .
H67C H 0.722306 0.168502 0.750860 0.075 Uiso 1 1 calc R U . . .
H67B H 0.624516 0.266160 0.734083 0.075 Uiso 1 1 calc R U . . .
C68 C 0.2672(3) 0.16290(14) 0.74955(8) 0.0493(5) Uani 1 1 d . . . . .
H68C H 0.251423 0.227785 0.756735 0.074 Uiso 1 1 calc R U . . .
H68B H 0.376688 0.138969 0.782359 0.074 Uiso 1 1 calc R U . . .
H68A H 0.134399 0.132379 0.754464 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3789(18) . ?
C1 C6 1.381(2) . ?
C1 C2 1.385(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.395(2) . ?
C4 C5 1.384(2) . ?
C4 C7 1.539(2) . ?
C5 C6 1.391(2) . ?
C7 C8 1.533(2) . ?
C7 C9 1.541(2) . ?
C7 C10 1.541(2) . ?
C10 C15 1.384(2) . ?
C10 C11 1.397(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.380(2) . ?
O13 C13 1.3807(16) . ?
C13 C14 1.379(2) . ?
C14 C15 1.390(2) . ?
O61 C61 1.3834(17) . ?
C61 C62 1.380(2) . ?
C61 C66 1.384(2) . ?
C62 C63 1.397(2) . ?
C63 C64 1.398(2) . ?
C63 C67 1.500(2) . ?
C64 C65 1.380(2) . ?
C64 C68 1.513(2) . ?
C65 C66 1.388(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
O1 C1 C6 122.36(13) . . ?
O1 C1 C2 117.98(13) . . ?
C6 C1 C2 119.66(14) . . ?
C3 C2 C1 119.63(14) . . ?
C2 C3 C4 122.16(14) . . ?
C5 C4 C3 116.85(14) . . ?
C5 C4 C7 123.72(14) . . ?
C3 C4 C7 119.43(13) . . ?
C4 C5 C6 121.98(14) . . ?
C1 C6 C5 119.71(14) . . ?
C8 C7 C4 111.95(14) . . ?
C8 C7 C9 107.13(14) . . ?
C4 C7 C9 108.81(13) . . ?
C8 C7 C10 109.31(13) . . ?
C4 C7 C10 107.95(12) . . ?
C9 C7 C10 111.74(13) . . ?
C15 C10 C11 116.94(13) . . ?
C15 C10 C7 122.78(13) . . ?
C11 C10 C7 120.23(14) . . ?
C12 C11 C10 121.92(14) . . ?
C13 C12 C11 119.59(13) . . ?
C14 C13 C12 119.94(13) . . ?
C14 C13 O13 121.98(13) . . ?
C12 C13 O13 118.07(12) . . ?
C13 C14 C15 119.73(14) . . ?
C10 C15 C14 121.88(14) . . ?
C62 C61 O61 118.04(13) . . ?
C62 C61 C66 120.41(14) . . ?
O61 C61 C66 121.55(13) . . ?
C61 C62 C63 120.50(14) . . ?
C62 C63 C64 119.41(14) . . ?
C62 C63 C67 119.85(15) . . ?
C64 C63 C67 120.73(15) . . ?
C65 C64 C63 118.99(14) . . ?
C65 C64 C68 120.60(15) . . ?
C63 C64 C68 120.41(15) . . ?
C64 C65 C66 121.82(15) . . ?
C61 C66 C65 118.87(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O61 0.9788(10) 1.703(2) 2.6809(15) 176(2) . yes
O61 H61 O13 0.9760(10) 1.741(4) 2.7053(15) 169(2) 2_645 yes
O13 H13 O1 0.9758(10) 1.738(4) 2.7034(15) 169.7(18) 2_755 yes

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_H123xyl35xyl
_database_code_depnum_ccdc_archive 'CCDC 1994173'
loop_
_audit_author_name
_audit_author_address
'Jacky S. Bouanga Boudiombo'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 '4,4-isopropylidene bisphenol-2,3-xylenol-3,5-xylenol'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H104 O12'
_chemical_formula_weight         1401.75

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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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+1/2, -y, z+1/2'

_cell_length_a                   6.3007(3)
_cell_length_b                   20.7627(11)
_cell_length_c                   29.9858(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.787(2)
_cell_angle_gamma                90
_cell_volume                     3902.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    68847
_cell_measurement_theta_min      1.962
_cell_measurement_theta_max      26.385

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.992
_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   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69771
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             14770
_reflns_number_gt                14075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.833
_reflns_Friedel_fraction_full    0.854

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+1.7262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14770
_refine_ls_number_parameters     966
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.006
_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
O1 O 0.7973(5) 0.02175(13) 0.60877(10) 0.0258(6) Uani 1 1 d . . . . .
H1 H 0.909051 0.042850 0.606093 0.039 Uiso 1 1 calc R U . . .
O13 O 0.7754(5) -0.41421(13) 0.60252(9) 0.0244(6) Uani 1 1 d . . . . .
H13 H 0.653749 -0.429485 0.605048 0.037 Uiso 1 1 calc R U . . .
O16 O 0.4133(5) 0.52388(13) 0.60880(9) 0.0251(6) Uani 1 1 d . . . . .
H16 H 0.293881 0.529722 0.594231 0.038 Uiso 1 1 calc R U . . .
O28 O 0.1364(5) 0.09627(13) 0.60378(9) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.242359 0.081985 0.592006 0.039 Uiso 1 1 calc R U . . .
O31 O 0.8115(5) 0.22503(13) 0.39361(10) 0.0267(6) Uani 1 1 d . . . . .
H31 H 0.700063 0.217777 0.405969 0.040 Uiso 1 1 calc R U . . .
O43 O 0.5339(5) 0.65275(13) 0.39484(9) 0.0261(6) Uani 1 1 d . . . . .
H43 H 0.648741 0.667194 0.407679 0.039 Uiso 1 1 calc R U . . .
O47 O 0.1860(5) 0.72598(12) 0.38853(10) 0.0265(6) Uani 1 1 d . . . . .
H47 H 0.301609 0.705561 0.391730 0.040 Uiso 1 1 calc R U . . .
O59 O 0.1774(5) 1.16312(13) 0.40029(10) 0.0271(6) Uani 1 1 d . . . . .
H59 H 0.051412 1.176750 0.399182 0.041 Uiso 1 1 calc R U . . .
O62 O 0.8888(5) 0.69252(15) 0.44225(10) 0.0340(7) Uani 1 1 d . . . . .
H62 H 0.996087 0.707267 0.431215 0.051 Uiso 1 1 calc R U . . .
O70 O 0.0759(4) 0.54874(13) 0.55087(9) 0.0226(6) Uani 1 1 d . . . . .
H70 H -0.034059 0.556616 0.563590 0.034 Uiso 1 1 calc R U . . .
O81 O 0.5269(4) 0.20068(13) 0.45094(9) 0.0228(6) Uani 1 1 d . . . . .
H81 H 0.405294 0.193086 0.437816 0.034 Uiso 1 1 calc R U . . .
O91 O 0.4470(5) 0.05688(14) 0.55593(10) 0.0320(7) Uani 1 1 d . . . . .
H91 H 0.566815 0.043239 0.566708 0.048 Uiso 1 1 calc R U . . .
C1 C 0.8450(7) -0.03049(17) 0.63653(13) 0.0196(8) Uani 1 1 d . . . . .
C2 C 1.0474(6) -0.04167(18) 0.65692(13) 0.0200(8) Uani 1 1 d . . . . .
H2 H 1.160196 -0.012696 0.652611 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0851(6) -0.09603(18) 0.68398(12) 0.0185(8) Uani 1 1 d . . . . .
H3 H 1.224890 -0.103596 0.697999 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9236(6) -0.13934(17) 0.69096(12) 0.0156(7) Uani 1 1 d . . . . .
C5 C 0.7208(6) -0.12628(18) 0.66968(13) 0.0192(8) Uani 1 1 d . . . . .
H5 H 0.606960 -0.154933 0.673883 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6811(7) -0.07282(19) 0.64265(13) 0.0214(8) Uani 1 1 d . . . . .
H6 H 0.541867 -0.065201 0.628356 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9590(7) -0.20024(17) 0.72019(12) 0.0181(8) Uani 1 1 d . . . . .
C8 C 1.1899(7) -0.2061(2) 0.74099(14) 0.0262(9) Uani 1 1 d . . . . .
H8A H 1.285089 -0.208300 0.717134 0.039 Uiso 1 1 calc R U . . .
H8B H 1.205709 -0.245342 0.759214 0.039 Uiso 1 1 calc R U . . .
H8C H 1.226751 -0.168529 0.759958 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8178(7) -0.1957(2) 0.75948(13) 0.0256(9) Uani 1 1 d . . . . .
H9A H 0.863236 -0.158795 0.778484 0.038 Uiso 1 1 calc R U . . .
H9B H 0.832461 -0.235306 0.777290 0.038 Uiso 1 1 calc R U . . .
H9C H 0.668347 -0.190077 0.747536 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9055(6) -0.25880(17) 0.69029(12) 0.0174(8) Uani 1 1 d . . . . .
C11 C 1.0362(7) -0.27454(18) 0.65665(13) 0.0222(8) Uani 1 1 d . . . . .
H11 H 1.157802 -0.248619 0.653244 0.027 Uiso 1 1 calc R U . . .
C12 C 0.9942(7) -0.32637(19) 0.62836(13) 0.0228(8) Uani 1 1 d . . . . .
H12 H 1.087561 -0.336556 0.606410 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8145(6) -0.36335(16) 0.63232(12) 0.0186(8) Uani 1 1 d . . . . .
C14 C 0.6785(6) -0.34929(17) 0.66445(12) 0.0182(8) Uani 1 1 d . . . . .
H14 H 0.554859 -0.374717 0.666886 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7255(6) -0.29722(17) 0.69326(12) 0.0181(8) Uani 1 1 d . . . . .
H15 H 0.632589 -0.287693 0.715444 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4026(6) 0.47152(17) 0.63669(12) 0.0172(8) Uani 1 1 d . . . . .
C17 C 0.5884(6) 0.45298(19) 0.66151(13) 0.0203(8) Uani 1 1 d . . . . .
H17 H 0.716408 0.476439 0.659378 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5880(6) 0.39959(18) 0.68982(13) 0.0189(8) Uani 1 1 d . . . . .
H18 H 0.716340 0.387335 0.707084 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4038(6) 0.36409(17) 0.69323(12) 0.0158(8) Uani 1 1 d . . . . .
C20 C 0.2185(6) 0.38465(18) 0.66806(12) 0.0171(8) Uani 1 1 d . . . . .
H20 H 0.089634 0.361695 0.670305 0.020 Uiso 1 1 calc R U . . .
C21 C 0.2160(6) 0.43751(18) 0.63983(13) 0.0198(8) Uani 1 1 d . . . . .
H21 H 0.087541 0.450253 0.622814 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3947(6) 0.30329(18) 0.72241(12) 0.0185(8) Uani 1 1 d . . . . .
C23 C 0.6137(7) 0.2847(2) 0.74532(13) 0.0259(9) Uani 1 1 d . . . . .
H23A H 0.710916 0.275875 0.722531 0.039 Uiso 1 1 calc R U . . .
H23B H 0.600203 0.246097 0.763630 0.039 Uiso 1 1 calc R U . . .
H23C H 0.670387 0.320200 0.764504 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2465(7) 0.31578(19) 0.75914(13) 0.0256(9) Uani 1 1 d . . . . .
H24A H 0.250457 0.278705 0.779424 0.038 Uiso 1 1 calc R U . . .
H24B H 0.100396 0.322233 0.745329 0.038 Uiso 1 1 calc R U . . .
H24C H 0.294241 0.354390 0.776088 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3168(6) 0.24777(18) 0.69114(12) 0.0186(8) Uani 1 1 d . . . . .
C26 C 0.1415(7) 0.20973(18) 0.69678(13) 0.0217(8) Uani 1 1 d . . . . .
H26 H 0.060485 0.218059 0.721211 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0804(7) 0.15910(18) 0.66724(12) 0.0229(8) Uani 1 1 d . . . . .
H27 H -0.042180 0.133954 0.671302 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2000(7) 0.14629(17) 0.63231(12) 0.0200(8) Uani 1 1 d . . . . .
C29 C 0.3754(7) 0.18377(18) 0.62554(14) 0.0257(9) Uani 1 1 d . . . . .
H29 H 0.456470 0.175351 0.601129 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4308(7) 0.23373(19) 0.65495(13) 0.0255(9) Uani 1 1 d . . . . .
H30 H 0.551233 0.259439 0.650258 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7794(7) 0.27761(17) 0.36550(12) 0.0192(8) Uani 1 1 d . . . . .
C32 C 0.9427(6) 0.29469(19) 0.34049(13) 0.0191(8) Uani 1 1 d . . . . .
H32 H 1.070287 0.270036 0.342442 0.023 Uiso 1 1 calc R U . . .
C33 C 0.9202(6) 0.34795(18) 0.31247(12) 0.0171(8) Uani 1 1 d . . . . .
H33 H 1.034141 0.359282 0.295515 0.021 Uiso 1 1 calc R U . . .
C34 C 0.7361(6) 0.38520(17) 0.30845(12) 0.0165(7) Uani 1 1 d . . . . .
C35 C 0.5727(6) 0.36557(18) 0.33380(13) 0.0201(8) Uani 1 1 d . . . . .
H35 H 0.443460 0.389467 0.331524 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5922(7) 0.31256(19) 0.36212(13) 0.0223(8) Uani 1 1 d . . . . .
H36 H 0.478504 0.300529 0.378913 0.027 Uiso 1 1 calc R U . . .
C37 C 0.7031(6) 0.44479(18) 0.27860(12) 0.0180(8) Uani 1 1 d . . . . .
C38 C 0.5245(7) 0.4315(2) 0.24131(13) 0.0267(9) Uani 1 1 d . . . . .
H38A H 0.500642 0.469942 0.222486 0.040 Uiso 1 1 calc R U . . .
H38B H 0.393172 0.420719 0.254587 0.040 Uiso 1 1 calc R U . . .
H38C H 0.565342 0.395393 0.222945 0.040 Uiso 1 1 calc R U . . .
C39 C 0.9034(7) 0.4625(2) 0.25612(14) 0.0264(9) Uani 1 1 d . . . . .
H39A H 0.939344 0.427192 0.236553 0.040 Uiso 1 1 calc R U . . .
H39B H 1.022563 0.469941 0.279175 0.040 Uiso 1 1 calc R U . . .
H39C H 0.876312 0.501752 0.238283 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6515(6) 0.50157(17) 0.30893(11) 0.0163(8) Uani 1 1 d . . . . .
C41 C 0.4646(6) 0.53767(18) 0.30261(12) 0.0189(8) Uani 1 1 d . . . . .
H41 H 0.361218 0.527805 0.278275 0.023 Uiso 1 1 calc R U . . .
C42 C 0.4272(6) 0.58787(18) 0.33137(13) 0.0206(8) Uani 1 1 d . . . . .
H42 H 0.298800 0.612022 0.326796 0.025 Uiso 1 1 calc R U . . .
C43 C 0.5774(7) 0.60259(17) 0.36668(12) 0.0198(8) Uani 1 1 d . . . . .
C44 C 0.7622(7) 0.56729(18) 0.37400(13) 0.0232(8) Uani 1 1 d . . . . .
H44 H 0.864300 0.577265 0.398527 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7984(7) 0.51684(18) 0.34520(13) 0.0225(8) Uani 1 1 d . . . . .
H45 H 0.925853 0.492335 0.350393 0.027 Uiso 1 1 calc R U . . .
C47 C 0.2086(7) 0.77957(18) 0.36205(12) 0.0188(8) Uani 1 1 d . . . . .
C48 C 0.0375(7) 0.82208(19) 0.35583(13) 0.0212(8) Uani 1 1 d . . . . .
H48 H -0.089921 0.813990 0.369328 0.025 Uiso 1 1 calc R U . . .
C49 C 0.0559(7) 0.87643(18) 0.32966(13) 0.0198(8) Uani 1 1 d . . . . .
H49 H -0.060637 0.905612 0.325681 0.024 Uiso 1 1 calc R U . . .
C50 C 0.2393(6) 0.88969(17) 0.30901(12) 0.0174(8) Uani 1 1 d . . . . .
C51 C 0.4058(6) 0.84563(18) 0.31546(13) 0.0183(8) Uani 1 1 d . . . . .
H51 H 0.532501 0.853144 0.301569 0.022 Uiso 1 1 calc R U . . .
C52 C 0.3919(7) 0.79111(18) 0.34158(13) 0.0199(8) Uani 1 1 d . . . . .
H52 H 0.507897 0.761743 0.345432 0.024 Uiso 1 1 calc R U . . .
C53 C 0.2491(7) 0.95133(18) 0.28073(12) 0.0209(8) Uani 1 1 d . . . . .
C54 C 0.0743(8) 0.9477(2) 0.24103(13) 0.0300(10) Uani 1 1 d . . . . .
H54A H -0.064625 0.940916 0.252347 0.045 Uiso 1 1 calc R U . . .
H54B H 0.104556 0.911718 0.221454 0.045 Uiso 1 1 calc R U . . .
H54C H 0.071589 0.988005 0.224018 0.045 Uiso 1 1 calc R U . . .
C55 C 0.4645(7) 0.95878(19) 0.26118(14) 0.0278(9) Uani 1 1 d . . . . .
H55A H 0.463684 0.998538 0.243550 0.042 Uiso 1 1 calc R U . . .
H55B H 0.487191 0.921853 0.241870 0.042 Uiso 1 1 calc R U . . .
H55C H 0.579673 0.960694 0.285677 0.042 Uiso 1 1 calc R U . . .
C56 C 0.2196(7) 1.00959(17) 0.31163(12) 0.0188(8) Uani 1 1 d . . . . .
C57 C 0.0475(7) 1.05071(18) 0.30676(12) 0.0212(8) Uani 1 1 d . . . . .
H57 H -0.061560 1.043666 0.283004 0.025 Uiso 1 1 calc R U . . .
C58 C 0.0290(7) 1.10276(18) 0.33595(12) 0.0213(8) Uani 1 1 d . . . . .
H58 H -0.091535 1.130422 0.332110 0.026 Uiso 1 1 calc R U . . .
C59 C 0.1876(6) 1.11328(17) 0.37022(12) 0.0191(8) Uani 1 1 d . . . . .
C60 C 0.3633(7) 1.07313(18) 0.37561(13) 0.0250(9) Uani 1 1 d . . . . .
H60 H 0.473911 1.080855 0.398945 0.030 Uiso 1 1 calc R U . . .
C61 C 0.3769(7) 1.02169(19) 0.34683(13) 0.0244(9) Uani 1 1 d . . . . .
H61 H 0.496722 0.993771 0.351108 0.029 Uiso 1 1 calc R U . . .
C62 C 0.8537(7) 0.7276(2) 0.48019(13) 0.0272(9) Uani 1 1 d . . . . .
C63 C 0.9812(8) 0.7779(2) 0.49456(13) 0.0290(9) Uani 1 1 d . . . . .
H63 H 1.097197 0.790245 0.478509 0.035 Uiso 1 1 calc R U . . .
C64 C 0.9391(8) 0.8114(2) 0.53344(15) 0.0327(10) Uani 1 1 d . . . . .
C65 C 0.7639(7) 0.7917(2) 0.55539(13) 0.0305(10) Uani 1 1 d . . . . .
H65 H 0.732600 0.814243 0.581489 0.037 Uiso 1 1 calc R U . . .
C66 C 0.6361(7) 0.7410(2) 0.54058(14) 0.0316(10) Uani 1 1 d . . . . .
C67 C 0.6799(7) 0.7077(2) 0.50272(14) 0.0323(10) Uani 1 1 d . . . . .
H67 H 0.594261 0.672176 0.492102 0.039 Uiso 1 1 calc R U . . .
C68 C 1.0781(10) 0.8658(2) 0.55081(16) 0.0470(13) Uani 1 1 d . . . . .
H68A H 1.224763 0.857874 0.544017 0.071 Uiso 1 1 calc R U . . .
H68B H 1.074950 0.869276 0.583330 0.071 Uiso 1 1 calc R U . . .
H68C H 1.026022 0.906018 0.536506 0.071 Uiso 1 1 calc R U . . .
C69 C 0.4470(8) 0.7207(3) 0.56510(16) 0.0431(12) Uani 1 1 d . . . . .
H69A H 0.442643 0.747107 0.592088 0.065 Uiso 1 1 calc R U . . .
H69B H 0.461896 0.675246 0.573620 0.065 Uiso 1 1 calc R U . . .
H69C H 0.314746 0.726746 0.545394 0.065 Uiso 1 1 calc R U . . .
C70 C 0.0268(6) 0.50453(17) 0.51642(12) 0.0170(7) Uani 1 1 d . . . . .
C71 C 0.1609(6) 0.50358(17) 0.48240(12) 0.0174(7) Uani 1 1 d . . . . .
C72 C 0.1194(6) 0.45800(18) 0.44794(11) 0.0184(8) Uani 1 1 d . . . . .
C73 C -0.0562(7) 0.41767(18) 0.44802(12) 0.0214(8) Uani 1 1 d . . . . .
H73 H -0.086592 0.387964 0.424132 0.026 Uiso 1 1 calc R U . . .
C74 C -0.1881(7) 0.41993(17) 0.48234(13) 0.0218(8) Uani 1 1 d . . . . .
H74 H -0.306923 0.391717 0.481972 0.026 Uiso 1 1 calc R U . . .
C75 C -0.1459(6) 0.46349(17) 0.51719(12) 0.0199(8) Uani 1 1 d . . . . .
H75 H -0.233866 0.465123 0.541107 0.024 Uiso 1 1 calc R U . . .
C76 C 0.3432(7) 0.55060(19) 0.48228(14) 0.0260(8) Uani 1 1 d . . . . .
H76A H 0.313326 0.588688 0.499910 0.039 Uiso 1 1 calc R U . . .
H76B H 0.359723 0.563535 0.451386 0.039 Uiso 1 1 calc R U . . .
H76C H 0.475030 0.530140 0.495454 0.039 Uiso 1 1 calc R U . . .
C77 C 0.2651(7) 0.4517(2) 0.41111(12) 0.0258(9) Uani 1 1 d . . . . .
H77A H 0.210676 0.418072 0.390059 0.039 Uiso 1 1 calc R U . . .
H77B H 0.408893 0.440176 0.424209 0.039 Uiso 1 1 calc R U . . .
H77C H 0.270282 0.492811 0.395188 0.039 Uiso 1 1 calc R U . . .
C81 C 0.5094(6) 0.24476(17) 0.48510(12) 0.0181(7) Uani 1 1 d . . . . .
C82 C 0.6770(6) 0.24632(17) 0.51947(12) 0.0187(7) Uani 1 1 d . . . . .
C83 C 0.6673(6) 0.29183(17) 0.55345(12) 0.0194(8) Uani 1 1 d . . . . .
C84 C 0.4935(7) 0.33282(18) 0.55336(12) 0.0205(8) Uani 1 1 d . . . . .
H84 H 0.487936 0.363144 0.576936 0.025 Uiso 1 1 calc R U . . .
C85 C 0.3270(7) 0.33010(18) 0.51912(13) 0.0230(8) Uani 1 1 d . . . . .
H85 H 0.207572 0.357945 0.519567 0.028 Uiso 1 1 calc R U . . .
C86 C 0.3368(6) 0.28631(18) 0.48429(12) 0.0208(8) Uani 1 1 d . . . . .
H86 H 0.226636 0.284890 0.460225 0.025 Uiso 1 1 calc R U . . .
C87 C 0.8581(7) 0.19909(19) 0.51912(14) 0.0266(9) Uani 1 1 d . . . . .
H87A H 0.983652 0.215944 0.537361 0.040 Uiso 1 1 calc R U . . .
H87B H 0.892244 0.192717 0.488260 0.040 Uiso 1 1 calc R U . . .
H87C H 0.816219 0.157854 0.531515 0.040 Uiso 1 1 calc R U . . .
C88 C 0.8477(7) 0.2981(2) 0.59047(12) 0.0261(9) Uani 1 1 d . . . . .
H88A H 0.870265 0.256729 0.605918 0.039 Uiso 1 1 calc R U . . .
H88B H 0.811404 0.331001 0.611889 0.039 Uiso 1 1 calc R U . . .
H88C H 0.978485 0.310747 0.577592 0.039 Uiso 1 1 calc R U . . .
C91 C 0.3737(7) 0.01978(19) 0.51908(13) 0.0267(9) Uani 1 1 d . . . . .
C92 C 0.1792(7) 0.0387(2) 0.49631(13) 0.0315(10) Uani 1 1 d . . . . .
H92 H 0.104644 0.075074 0.506033 0.038 Uiso 1 1 calc R U . . .
C93 C 0.0980(8) 0.0038(2) 0.45956(13) 0.0333(10) Uani 1 1 d . . . . .
C94 C 0.2100(8) -0.0476(2) 0.44587(14) 0.0324(10) Uani 1 1 d . . . . .
H94 H 0.152308 -0.071177 0.420330 0.039 Uiso 1 1 calc R U . . .
C95 C 0.4045(8) -0.0669(2) 0.46760(14) 0.0304(10) Uani 1 1 d . . . . .
C96 C 0.4866(7) -0.0319(2) 0.50597(13) 0.0276(9) Uani 1 1 d . . . . .
H96 H 0.617533 -0.043993 0.522295 0.033 Uiso 1 1 calc R U . . .
C97 C -0.1119(8) 0.0233(3) 0.43427(16) 0.0435(12) Uani 1 1 d . . . . .
H97A H -0.100296 0.020864 0.401966 0.065 Uiso 1 1 calc R U . . .
H97B H -0.146690 0.067510 0.442349 0.065 Uiso 1 1 calc R U . . .
H97C H -0.224730 -0.005850 0.442102 0.065 Uiso 1 1 calc R U . . .
C98 C 0.5280(10) -0.1224(2) 0.45178(16) 0.0459(13) Uani 1 1 d . . . . .
H98A H 0.681030 -0.113730 0.457944 0.069 Uiso 1 1 calc R U . . .
H98B H 0.492129 -0.128164 0.419460 0.069 Uiso 1 1 calc R U . . .
H98C H 0.491775 -0.161579 0.467546 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.382(4) . ?
O1 H1 0.8400 . ?
O13 C13 1.389(4) . ?
O13 H13 0.8400 . ?
O16 C16 1.377(4) . ?
O16 H16 0.8400 . ?
O28 C28 1.379(4) . ?
O28 H28 0.8400 . ?
O31 C31 1.382(4) . ?
O31 H31 0.8400 . ?
O43 C43 1.386(4) . ?
O43 H43 0.8400 . ?
O47 C47 1.383(4) . ?
O47 H47 0.8400 . ?
O59 C59 1.378(4) . ?
O59 H59 0.8400 . ?
O62 C62 1.387(5) . ?
O62 H62 0.8400 . ?
O70 C70 1.393(4) . ?
O70 H70 0.8400 . ?
O81 C81 1.386(4) . ?
O81 H81 0.8400 . ?
O91 C91 1.387(5) . ?
O91 H91 0.8400 . ?
C1 C2 1.377(6) . ?
C1 C6 1.382(6) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 C7 1.542(5) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.528(5) . ?
C7 C8 1.529(6) . ?
C7 C9 1.549(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.397(5) . ?
C10 C11 1.404(5) . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C14 C15 1.397(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 C21 1.383(5) . ?
C17 C18 1.396(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C22 1.540(5) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.527(6) . ?
C22 C25 1.535(5) . ?
C22 C24 1.536(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.382(6) . ?
C25 C30 1.391(5) . ?
C26 C27 1.403(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 C36 1.380(6) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(6) . ?
C34 C37 1.529(5) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.529(5) . ?
C37 C39 1.534(6) . ?
C37 C40 1.543(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.392(5) . ?
C40 C41 1.393(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C44 C45 1.391(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C52 1.382(6) . ?
C47 C48 1.391(6) . ?
C48 C49 1.386(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C50 C53 1.540(5) . ?
C51 C52 1.384(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C55 1.539(6) . ?
C53 C54 1.540(6) . ?
C53 C56 1.546(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.376(6) . ?
C56 C61 1.396(6) . ?
C57 C58 1.403(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(6) . ?
C60 C61 1.381(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.362(6) . ?
C62 C67 1.405(6) . ?
C63 C64 1.406(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(6) . ?
C64 C68 1.490(7) . ?
C65 C66 1.372(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(6) . ?
C66 C69 1.521(6) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.384(5) . ?
C70 C71 1.388(5) . ?
C71 C72 1.406(5) . ?
C71 C76 1.508(5) . ?
C72 C73 1.388(6) . ?
C72 C77 1.511(5) . ?
C73 C74 1.387(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C86 1.386(6) . ?
C81 C82 1.400(5) . ?
C82 C83 1.395(5) . ?
C82 C87 1.505(5) . ?
C83 C84 1.387(6) . ?
C83 C88 1.512(5) . ?
C84 C85 1.393(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C96 1.366(6) . ?
C91 C92 1.398(6) . ?
C92 C93 1.375(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.365(7) . ?
C93 C97 1.512(6) . ?
C94 C95 1.387(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.415(6) . ?
C95 C98 1.494(6) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 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
C1 O1 H1 109.5 . . ?
C13 O13 H13 109.5 . . ?
C16 O16 H16 109.5 . . ?
C28 O28 H28 109.5 . . ?
C31 O31 H31 109.5 . . ?
C43 O43 H43 109.5 . . ?
C47 O47 H47 109.5 . . ?
C59 O59 H59 109.5 . . ?
C62 O62 H62 109.5 . . ?
C70 O70 H70 109.5 . . ?
C81 O81 H81 109.5 . . ?
C91 O91 H91 109.5 . . ?
C2 C1 O1 122.4(4) . . ?
C2 C1 C6 120.3(4) . . ?
O1 C1 C6 117.3(3) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 123.4(3) . . ?
C5 C4 C7 119.5(3) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C10 C7 C8 108.7(3) . . ?
C10 C7 C4 108.0(3) . . ?
C8 C7 C4 112.0(3) . . ?
C10 C7 C9 112.7(3) . . ?
C8 C7 C9 106.9(3) . . ?
C4 C7 C9 108.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 116.9(3) . . ?
C15 C10 C7 123.3(3) . . ?
C11 C10 C7 119.8(3) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 O13 117.4(3) . . ?
C14 C13 O13 121.7(3) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.7(3) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 O16 117.2(3) . . ?
C17 C16 C21 120.2(4) . . ?
O16 C16 C21 122.6(4) . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C22 123.8(3) . . ?
C20 C19 C22 118.8(3) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C16 C21 C20 119.3(4) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C25 107.7(3) . . ?
C23 C22 C24 107.9(3) . . ?
C25 C22 C24 112.6(3) . . ?
C23 C22 C19 112.3(3) . . ?
C25 C22 C19 107.2(3) . . ?
C24 C22 C19 109.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.2(4) . . ?
C26 C25 C22 124.4(3) . . ?
C30 C25 C22 118.4(3) . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 O28 118.1(3) . . ?
C27 C28 C29 120.6(4) . . ?
O28 C28 C29 121.3(4) . . ?
C30 C29 C28 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C25 122.5(4) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C32 C31 C36 120.2(4) . . ?
C32 C31 O31 117.6(3) . . ?
C36 C31 O31 122.1(4) . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 122.0(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 116.4(3) . . ?
C33 C34 C37 124.4(4) . . ?
C35 C34 C37 119.3(3) . . ?
C36 C35 C34 122.5(4) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C31 C36 C35 119.0(4) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C34 C37 C38 109.2(3) . . ?
C34 C37 C39 112.4(3) . . ?
C38 C37 C39 107.4(3) . . ?
C34 C37 C40 107.3(3) . . ?
C38 C37 C40 112.7(3) . . ?
C39 C37 C40 107.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.1(3) . . ?
C45 C40 C37 118.1(3) . . ?
C41 C40 C37 123.8(3) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 O43 121.3(4) . . ?
C42 C43 O43 118.1(3) . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C40 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C52 C47 O47 122.2(4) . . ?
C52 C47 C48 120.1(4) . . ?
O47 C47 C48 117.7(4) . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 122.2(4) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C51 C50 C49 117.1(3) . . ?
C51 C50 C53 123.5(4) . . ?
C49 C50 C53 119.4(3) . . ?
C52 C51 C50 121.8(4) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C47 C52 C51 119.8(4) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C55 C53 C50 112.3(3) . . ?
C55 C53 C54 107.4(3) . . ?
C50 C53 C54 108.6(3) . . ?
C55 C53 C56 108.3(3) . . ?
C50 C53 C56 107.8(3) . . ?
C54 C53 C56 112.5(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 117.4(3) . . ?
C57 C56 C53 124.2(4) . . ?
C61 C56 C53 118.3(3) . . ?
C56 C57 C58 121.7(4) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C58 C57 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 O59 122.0(3) . . ?
C58 C59 C60 120.3(3) . . ?
O59 C59 C60 117.8(3) . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C56 121.8(4) . . ?
C60 C61 H61 119.1 . . ?
C56 C61 H61 119.1 . . ?
C63 C62 O62 121.6(4) . . ?
C63 C62 C67 122.4(4) . . ?
O62 C62 C67 115.9(4) . . ?
C62 C63 C64 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 117.9(4) . . ?
C65 C64 C68 121.3(4) . . ?
C63 C64 C68 120.8(4) . . ?
C66 C65 C64 122.5(4) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C67 119.4(4) . . ?
C65 C66 C69 121.2(4) . . ?
C67 C66 C69 119.4(4) . . ?
C66 C67 C62 118.6(4) . . ?
C66 C67 H67 120.7 . . ?
C62 C67 H67 120.7 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 122.8(3) . . ?
C75 C70 O70 120.6(3) . . ?
C71 C70 O70 116.6(3) . . ?
C70 C71 C72 117.9(3) . . ?
C70 C71 C76 120.8(3) . . ?
C72 C71 C76 121.3(3) . . ?
C73 C72 C71 119.6(3) . . ?
C73 C72 C77 119.5(3) . . ?
C71 C72 C77 120.9(3) . . ?
C74 C73 C72 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C70 C75 C74 118.7(3) . . ?
C70 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C81 O81 121.2(3) . . ?
C86 C81 C82 122.1(3) . . ?
O81 C81 C82 116.7(3) . . ?
C83 C82 C81 117.9(4) . . ?
C83 C82 C87 122.3(3) . . ?
C81 C82 C87 119.7(3) . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 C88 118.9(3) . . ?
C82 C83 C88 120.6(4) . . ?
C83 C84 C85 120.8(3) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 119.5(4) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C81 C86 C85 119.2(4) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C96 C91 O91 121.6(4) . . ?
C96 C91 C92 122.5(4) . . ?
O91 C91 C92 116.0(4) . . ?
C93 C92 C91 118.7(4) . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
C94 C93 C92 119.5(4) . . ?
C94 C93 C97 120.8(4) . . ?
C92 C93 C97 119.8(4) . . ?
C93 C94 C95 122.9(4) . . ?
C93 C94 H94 118.5 . . ?
C95 C94 H94 118.5 . . ?
C94 C95 C96 117.8(4) . . ?
C94 C95 C98 122.5(4) . . ?
C96 C95 C98 119.7(4) . . ?
C91 C96 C95 118.6(4) . . ?
C91 C96 H96 120.7 . . ?
C95 C96 H96 120.7 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C7 179.4(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 C4 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
O1 C1 C6 C5 179.3(3) . . . . ?
C3 C4 C7 C10 -118.5(4) . . . . ?
C5 C4 C7 C10 60.9(4) . . . . ?
C3 C4 C7 C8 1.1(5) . . . . ?
C5 C4 C7 C8 -179.5(3) . . . . ?
C3 C4 C7 C9 119.0(4) . . . . ?
C5 C4 C7 C9 -61.6(4) . . . . ?
C8 C7 C10 C15 129.0(4) . . . . ?
C4 C7 C10 C15 -109.3(4) . . . . ?
C9 C7 C10 C15 10.7(5) . . . . ?
C8 C7 C10 C11 -53.7(5) . . . . ?
C4 C7 C10 C11 68.0(5) . . . . ?
C9 C7 C10 C11 -171.9(4) . . . . ?
C15 C10 C11 C12 -1.7(6) . . . . ?
C7 C10 C11 C12 -179.2(4) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 O13 178.6(4) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
O13 C13 C14 C15 -179.5(3) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
C7 C10 C15 C14 178.1(3) . . . . ?
C13 C14 C15 C10 0.4(5) . . . . ?
O16 C16 C17 C18 -179.0(3) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C17 C18 C19 C22 177.6(3) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C22 C19 C20 C21 -177.6(3) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
O16 C16 C21 C20 178.9(3) . . . . ?
C19 C20 C21 C16 -0.6(6) . . . . ?
C18 C19 C22 C23 -2.8(5) . . . . ?
C20 C19 C22 C23 176.1(3) . . . . ?
C18 C19 C22 C25 -120.9(4) . . . . ?
C20 C19 C22 C25 58.0(4) . . . . ?
C18 C19 C22 C24 116.8(4) . . . . ?
C20 C19 C22 C24 -64.3(4) . . . . ?
C23 C22 C25 C26 114.5(4) . . . . ?
C24 C22 C25 C26 -4.3(5) . . . . ?
C19 C22 C25 C26 -124.5(4) . . . . ?
C23 C22 C25 C30 -64.5(4) . . . . ?
C24 C22 C25 C30 176.7(4) . . . . ?
C19 C22 C25 C30 56.5(5) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C22 C25 C26 C27 -179.1(4) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 O28 180.0(3) . . . . ?
C26 C27 C28 C29 -1.7(6) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
O28 C28 C29 C30 179.4(4) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
C22 C25 C30 C29 178.6(4) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
O31 C31 C32 C33 -178.6(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C32 C33 C34 C37 179.2(3) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C37 C34 C35 C36 -179.1(4) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
O31 C31 C36 C35 178.8(3) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C33 C34 C37 C38 114.5(4) . . . . ?
C35 C34 C37 C38 -65.4(4) . . . . ?
C33 C34 C37 C39 -4.6(5) . . . . ?
C35 C34 C37 C39 175.5(3) . . . . ?
C33 C34 C37 C40 -123.1(4) . . . . ?
C35 C34 C37 C40 57.0(4) . . . . ?
C34 C37 C40 C45 57.4(4) . . . . ?
C38 C37 C40 C45 177.6(3) . . . . ?
C39 C37 C40 C45 -64.0(4) . . . . ?
C34 C37 C40 C41 -121.4(4) . . . . ?
C38 C37 C40 C41 -1.1(5) . . . . ?
C39 C37 C40 C41 117.2(4) . . . . ?
C45 C40 C41 C42 0.7(5) . . . . ?
C37 C40 C41 C42 179.5(3) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
C41 C42 C43 O43 -179.6(3) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
O43 C43 C44 C45 179.2(4) . . . . ?
C43 C44 C45 C40 0.3(6) . . . . ?
C41 C40 C45 C44 -1.0(6) . . . . ?
C37 C40 C45 C44 -179.9(4) . . . . ?
C52 C47 C48 C49 -1.2(6) . . . . ?
O47 C47 C48 C49 179.6(3) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C48 C49 C50 C53 -179.5(3) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C53 C50 C51 C52 179.2(3) . . . . ?
O47 C47 C52 C51 -179.9(3) . . . . ?
C48 C47 C52 C51 1.0(6) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C51 C50 C53 C55 -0.8(5) . . . . ?
C49 C50 C53 C55 179.0(3) . . . . ?
C51 C50 C53 C54 117.9(4) . . . . ?
C49 C50 C53 C54 -62.3(4) . . . . ?
C51 C50 C53 C56 -120.0(4) . . . . ?
C49 C50 C53 C56 59.8(5) . . . . ?
C55 C53 C56 C57 123.8(4) . . . . ?
C50 C53 C56 C57 -114.5(4) . . . . ?
C54 C53 C56 C57 5.2(5) . . . . ?
C55 C53 C56 C61 -56.2(4) . . . . ?
C50 C53 C56 C61 65.5(5) . . . . ?
C54 C53 C56 C61 -174.8(4) . . . . ?
C61 C56 C57 C58 -0.2(6) . . . . ?
C53 C56 C57 C58 179.8(3) . . . . ?
C56 C57 C58 C59 0.4(6) . . . . ?
C57 C58 C59 O59 -179.2(3) . . . . ?
C57 C58 C59 C60 0.3(6) . . . . ?
C58 C59 C60 C61 -1.1(6) . . . . ?
O59 C59 C60 C61 178.4(4) . . . . ?
C59 C60 C61 C56 1.3(6) . . . . ?
C57 C56 C61 C60 -0.6(6) . . . . ?
C53 C56 C61 C60 179.3(4) . . . . ?
O62 C62 C63 C64 -179.5(4) . . . . ?
C67 C62 C63 C64 0.2(7) . . . . ?
C62 C63 C64 C65 -0.9(6) . . . . ?
C62 C63 C64 C68 178.6(4) . . . . ?
C63 C64 C65 C66 0.8(7) . . . . ?
C68 C64 C65 C66 -178.7(4) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C64 C65 C66 C69 -179.9(4) . . . . ?
C65 C66 C67 C62 -0.7(6) . . . . ?
C69 C66 C67 C62 179.3(4) . . . . ?
C63 C62 C67 C66 0.6(6) . . . . ?
O62 C62 C67 C66 -179.7(4) . . . . ?
C75 C70 C71 C72 -1.1(5) . . . . ?
O70 C70 C71 C72 177.9(3) . . . . ?
C75 C70 C71 C76 178.1(3) . . . . ?
O70 C70 C71 C76 -2.8(5) . . . . ?
C70 C71 C72 C73 2.5(5) . . . . ?
C76 C71 C72 C73 -176.8(3) . . . . ?
C70 C71 C72 C77 -176.7(3) . . . . ?
C76 C71 C72 C77 4.0(5) . . . . ?
C71 C72 C73 C74 -2.2(5) . . . . ?
C77 C72 C73 C74 177.0(3) . . . . ?
C72 C73 C74 C75 0.5(6) . . . . ?
C71 C70 C75 C74 -0.5(6) . . . . ?
O70 C70 C75 C74 -179.6(3) . . . . ?
C73 C74 C75 C70 0.9(5) . . . . ?
C86 C81 C82 C83 -0.5(5) . . . . ?
O81 C81 C82 C83 177.7(3) . . . . ?
C86 C81 C82 C87 178.7(3) . . . . ?
O81 C81 C82 C87 -3.1(5) . . . . ?
C81 C82 C83 C84 1.6(5) . . . . ?
C87 C82 C83 C84 -177.5(3) . . . . ?
C81 C82 C83 C88 -177.2(3) . . . . ?
C87 C82 C83 C88 3.6(5) . . . . ?
C82 C83 C84 C85 -1.0(6) . . . . ?
C88 C83 C84 C85 177.9(3) . . . . ?
C83 C84 C85 C86 -0.9(6) . . . . ?
O81 C81 C86 C85 -179.5(3) . . . . ?
C82 C81 C86 C85 -1.4(6) . . . . ?
C84 C85 C86 C81 2.1(6) . . . . ?
C96 C91 C92 C93 0.5(6) . . . . ?
O91 C91 C92 C93 -179.9(4) . . . . ?
C91 C92 C93 C94 -1.0(6) . . . . ?
C91 C92 C93 C97 -179.9(4) . . . . ?
C92 C93 C94 C95 0.3(7) . . . . ?
C97 C93 C94 C95 179.2(4) . . . . ?
C93 C94 C95 C96 0.9(6) . . . . ?
C93 C94 C95 C98 -178.7(4) . . . . ?
O91 C91 C96 C95 -178.9(4) . . . . ?
C92 C91 C96 C95 0.8(6) . . . . ?
C94 C95 C96 C91 -1.5(6) . . . . ?
C98 C95 C96 C91 178.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O28 0.84 1.82 2.655(4) 173.2 1_655 yes
O16 H16 O70 0.84 1.84 2.657(4) 165.0 . yes
O28 H28 O91 0.84 1.84 2.669(4) 168.7 . yes
O31 H31 O81 0.84 1.85 2.655(4) 159.3 . yes
O81 H81 O59 0.84 1.84 2.663(4) 165.5 1_545 yes
O47 H47 O43 0.84 1.82 2.659(4) 172.6 . yes
O70 H70 O13 0.84 1.86 2.677(4) 164.4 1_465 yes
O43 H43 O62 0.84 1.82 2.657(5) 172.2 . yes
O59 H59 O31 0.84 1.81 2.629(4) 165.6 1_465 yes
O13 H13 O16 0.84 1.81 2.642(4) 169.8 1_545 yes
O91 H91 O1 0.84 1.88 2.685(4) 160.5 . yes
O62 H62 O47 0.84 1.88 2.682(4) 159.6 1_655 yes
O1 H1 O28 0.84 1.82 2.655(4) 173.2 1_655 yes
O13 H13 O16 0.84 1.81 2.642(4) 169.8 1_545 yes
O16 H16 O70 0.84 1.84 2.657(4) 165.0 . yes
O28 H28 O91 0.84 1.84 2.669(4) 168.7 . yes
O31 H31 O81 0.84 1.85 2.655(4) 159.3 . yes
O43 H43 O62 0.84 1.82 2.657(5) 172.2 . yes
O47 H47 O43 0.84 1.82 2.659(4) 172.6 . yes
O59 H59 O31 0.84 1.81 2.629(4) 165.6 1_465 yes
O62 H62 O47 0.84 1.88 2.682(4) 159.6 1_655 yes
O70 H70 O13 0.84 1.86 2.677(4) 164.4 1_465 yes
O81 H81 O59 0.84 1.84 2.663(4) 165.5 1_545 yes
O91 H91 O1 0.84 1.88 2.685(4) 160.5 . yes

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_H123xyl26xyl
_database_code_depnum_ccdc_archive 'CCDC 1994172'
loop_
_audit_author_name
_audit_author_address
'Jacky S. Bouanga Boudiombo'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 '4,4-isopropylidene bisphenol-2,3-xylenol-2,6-xylenol'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H52 O6'
_chemical_formula_weight         700.87

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.650(2)
_cell_length_b                   6.3048(5)
_cell_length_c                   39.852(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.359(2)
_cell_angle_gamma                90
_cell_volume                     7699.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    128368
_cell_measurement_theta_min      1.329
_cell_measurement_theta_max      27.910

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_T_max  0.7456
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101365
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.657
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9208
_reflns_number_gt                8537
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0465P)²+6.2961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9208
_refine_ls_number_parameters     570
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
O1 O 0.36446(3) 0.67314(13) 0.45087(2) 0.02696(17) Uani 1 1 d . . . . .
C1 C 0.39037(3) 0.72429(17) 0.47862(2) 0.0215(2) Uani 1 1 d . . . . .
H1 H 0.3590(6) 0.791(3) 0.4390(4) 0.052(5) Uiso 1 1 d . . . . .
H13 H 0.3641(5) 1.189(3) 0.6806(4) 0.044(4) Uiso 1 1 d . . . . .
C2 C 0.41917(4) 0.57316(16) 0.49098(3) 0.0234(2) Uani 1 1 d . . . . .
H2 H 0.420501 0.437367 0.480721 0.028 Uiso 1 1 calc R U . . .
C3 C 0.44627(3) 0.62069(16) 0.51855(3) 0.0226(2) Uani 1 1 d . . . . .
H3 H 0.466238 0.516545 0.526725 0.027 Uiso 1 1 calc R U . . .
C4 C 0.44472(3) 0.81710(16) 0.53435(2) 0.01884(19) Uani 1 1 d . . . . .
C5 C 0.41435(3) 0.96480(16) 0.52181(3) 0.02107(19) Uani 1 1 d . . . . .
H5 H 0.412112 1.098827 0.532525 0.025 Uiso 1 1 calc R U . . .
C6 C 0.38747(3) 0.92111(17) 0.49422(3) 0.0223(2) Uani 1 1 d . . . . .
H6 H 0.367294 1.024333 0.486042 0.027 Uiso 1 1 calc R U . . .
C7 C 0.47475(3) 0.87888(16) 0.56417(2) 0.01881(19) Uani 1 1 d . . . . .
C8 C 0.50552(3) 0.69725(17) 0.57501(3) 0.0236(2) Uani 1 1 d . . . . .
H8A H 0.488230 0.573725 0.581473 0.035 Uiso 1 1 calc R U . . .
H8B H 0.523799 0.743295 0.594161 0.035 Uiso 1 1 calc R U . . .
H8C H 0.524142 0.659072 0.556286 0.035 Uiso 1 1 calc R U . . .
C9 C 0.50340(3) 1.06587(17) 0.55336(3) 0.0237(2) Uani 1 1 d . . . . .
H9A H 0.520593 1.023690 0.534043 0.036 Uiso 1 1 calc R U . . .
H9B H 0.523101 1.106416 0.572004 0.036 Uiso 1 1 calc R U . . .
H9C H 0.484779 1.186664 0.547156 0.036 Uiso 1 1 calc R U . . .
C10 C 0.44593(3) 0.93486(15) 0.59395(2) 0.01769(18) Uani 1 1 d . . . . .
C11 C 0.41696(3) 0.78188(15) 0.60578(2) 0.01913(19) Uani 1 1 d . . . . .
H11 H 0.415812 0.646863 0.595212 0.023 Uiso 1 1 calc R U . . .
C12 C 0.38993(3) 0.82157(16) 0.63244(2) 0.01965(19) Uani 1 1 d . . . . .
H12 H 0.370992 0.714074 0.640287 0.024 Uiso 1 1 calc R U . . .
O13 O 0.36230(2) 1.05602(12) 0.67327(2) 0.02214(15) Uani 1 1 d . . . . .
C13 C 0.39077(3) 1.02050(16) 0.64763(2) 0.01785(18) Uani 1 1 d . . . . .
C14 C 0.41923(3) 1.17506(16) 0.63668(2) 0.01979(19) Uani 1 1 d . . . . .
H14 H 0.420110 1.310274 0.647191 0.024 Uiso 1 1 calc R U . . .
C15 C 0.44665(3) 1.13056(16) 0.61003(2) 0.02016(19) Uani 1 1 d . . . . .
H15 H 0.466258 1.236735 0.602722 0.024 Uiso 1 1 calc R U . . .
O21 O 0.35134(3) 0.01731(13) 0.41353(2) 0.02467(16) Uani 1 1 d . . . . .
C21 C 0.37984(3) 0.08323(16) 0.38945(2) 0.02019(19) Uani 1 1 d . . . . .
H21 H 0.3396(6) 0.129(3) 0.4240(4) 0.055(5) Uiso 1 1 d . . . . .
H33 H 0.3424(6) 0.450(3) 0.1942(4) 0.059(5) Uiso 1 1 d . . . . .
C22 C 0.37838(3) 0.28812(16) 0.37635(3) 0.0218(2) Uani 1 1 d . . . . .
H22 H 0.358057 0.388338 0.384510 0.026 Uiso 1 1 calc R U . . .
C23 C 0.40681(3) 0.34452(16) 0.35134(2) 0.02079(19) Uani 1 1 d . . . . .
H23 H 0.405396 0.483874 0.342314 0.025 Uiso 1 1 calc R U . . .
C24 C 0.43753(3) 0.20195(16) 0.33900(2) 0.01878(19) Uani 1 1 d . . . . .
C25 C 0.43821(3) -0.00166(16) 0.35255(3) 0.0218(2) Uani 1 1 d . . . . .
H25 H 0.458697 -0.101858 0.344626 0.026 Uiso 1 1 calc R U . . .
C26 C 0.40953(3) -0.06205(16) 0.37750(3) 0.0225(2) Uani 1 1 d . . . . .
H26 H 0.410385 -0.202221 0.386235 0.027 Uiso 1 1 calc R U . . .
C27 C 0.46880(3) 0.27634(16) 0.31187(2) 0.01926(19) Uani 1 1 d . . . . .
C28 C 0.49825(3) 0.45075(17) 0.32701(3) 0.0245(2) Uani 1 1 d . . . . .
H28A H 0.480194 0.569388 0.334394 0.037 Uiso 1 1 calc R U . . .
H28B H 0.518459 0.500615 0.310020 0.037 Uiso 1 1 calc R U . . .
H28C H 0.514891 0.393439 0.346254 0.037 Uiso 1 1 calc R U . . .
C29 C 0.49906(3) 0.09854(17) 0.29981(3) 0.0240(2) Uani 1 1 d . . . . .
H29A H 0.516589 0.044787 0.318860 0.036 Uiso 1 1 calc R U . . .
H29B H 0.518427 0.154665 0.282722 0.036 Uiso 1 1 calc R U . . .
H29C H 0.481443 -0.017039 0.290172 0.036 Uiso 1 1 calc R U . . .
C30 C 0.44113(3) 0.35393(15) 0.28165(2) 0.01833(18) Uani 1 1 d . . . . .
C31 C 0.40920(3) 0.21962(15) 0.26780(2) 0.01955(19) Uani 1 1 d . . . . .
H31 H 0.405042 0.083685 0.277497 0.023 Uiso 1 1 calc R U . . .
C32 C 0.38343(3) 0.27887(16) 0.24035(2) 0.02001(19) Uani 1 1 d . . . . .
H32 H 0.362321 0.183557 0.231159 0.024 Uiso 1 1 calc R U . . .
O33 O 0.36305(2) 0.54744(12) 0.19952(2) 0.02295(15) Uani 1 1 d . . . . .
C33 C 0.38872(3) 0.47921(16) 0.22634(2) 0.01893(19) Uani 1 1 d . . . . .
C34 C 0.42019(3) 0.61554(16) 0.23931(3) 0.0221(2) Uani 1 1 d . . . . .
H34 H 0.424056 0.751826 0.229658 0.027 Uiso 1 1 calc R U . . .
C35 C 0.44624(3) 0.55155(16) 0.26670(3) 0.0220(2) Uani 1 1 d . . . . .
H35 H 0.468011 0.645334 0.275342 0.026 Uiso 1 1 calc R U . . .
O61 O 0.31617(5) 0.3222(2) 0.44978(3) 0.0226(3) Uani 0.859(3) 1 d . . P A 1
C61 C 0.27262(5) 0.3464(2) 0.43945(3) 0.0200(3) Uani 0.859(3) 1 d . . P A 1
H61 H 0.3289(6) 0.455(3) 0.4498(4) 0.058(5) Uiso 1 1 d . . . . .
H71 H 0.3151(5) 0.133(3) 0.1783(4) 0.049(5) Uiso 1 1 d . . . . .
C62 C 0.24308(5) 0.1938(3) 0.45005(3) 0.0221(3) Uani 0.859(3) 1 d . . P A 1
C63 C 0.19936(4) 0.2151(2) 0.43955(3) 0.0272(3) Uani 0.859(3) 1 d . . P A 1
C64 C 0.18654(5) 0.3837(4) 0.41939(5) 0.0312(4) Uani 0.859(3) 1 d . . P A 1
H64 H 0.156708 0.398106 0.412770 0.037 Uiso 0.859(3) 1 calc R U P A 1
C65 C 0.21686(5) 0.5332(2) 0.40864(4) 0.0329(4) Uani 0.859(3) 1 d . . P A 1
H65 H 0.207702 0.647156 0.394560 0.040 Uiso 0.859(3) 1 calc R U P A 1
C66 C 0.26035(5) 0.5145(2) 0.41859(3) 0.0267(3) Uani 0.859(3) 1 d . . P A 1
H66 H 0.281347 0.614313 0.411327 0.032 Uiso 0.859(3) 1 calc R U P A 1
C67 C 0.25840(6) 0.0144(3) 0.47271(4) 0.0278(3) Uani 0.859(3) 1 d . . P A 1
H67A H 0.267105 -0.106672 0.458977 0.042 Uiso 0.859(3) 1 calc R U P A 1
H67B H 0.234615 -0.028212 0.487272 0.042 Uiso 0.859(3) 1 calc R U P A 1
H67C H 0.283382 0.062058 0.486539 0.042 Uiso 0.859(3) 1 calc R U P A 1
C68 C 0.16578(5) 0.0574(3) 0.45064(4) 0.0391(4) Uani 0.859(3) 1 d . . P A 1
H68A H 0.137382 0.092542 0.440269 0.059 Uiso 0.859(3) 1 calc R U P A 1
H68B H 0.163647 0.062411 0.475128 0.059 Uiso 0.859(3) 1 calc R U P A 1
H68C H 0.174429 -0.085483 0.443759 0.059 Uiso 0.859(3) 1 calc R U P A 1
O71 O 0.30197(2) 0.25923(12) 0.17829(2) 0.02278(15) Uani 1 1 d . . . . .
C71 C 0.25755(3) 0.24815(17) 0.18505(2) 0.0213(2) Uani 1 1 d . . . . .
C72 C 0.23127(4) 0.4090(2) 0.17152(3) 0.0282(2) Uani 1 1 d . . . . .
C73 C 0.18690(4) 0.4051(2) 0.17903(3) 0.0367(3) Uani 1 1 d . . . . .
H73 H 0.168353 0.515518 0.170971 0.044 Uiso 1 1 calc R U . . .
C74 C 0.16956(4) 0.2430(2) 0.19798(3) 0.0400(3) Uani 1 1 d . . . . .
H74 H 0.139238 0.240867 0.202388 0.048 Uiso 1 1 calc R U . . .
C75 C 0.19643(4) 0.0843(2) 0.21049(3) 0.0339(3) Uani 1 1 d . . . . .
H75 H 0.184226 -0.027755 0.223152 0.041 Uiso 1 1 calc R U . . .
C76 C 0.24118(3) 0.08562(18) 0.20484(3) 0.0251(2) Uani 1 1 d . . . . .
C77 C 0.27032(4) -0.0785(2) 0.22091(3) 0.0351(3) Uani 1 1 d . . . . .
H77A H 0.289751 -0.137126 0.204070 0.053 Uiso 1 1 calc R U . . .
H77B H 0.252462 -0.192492 0.230107 0.053 Uiso 1 1 calc R U . . .
H77C H 0.287789 -0.013013 0.239031 0.053 Uiso 1 1 calc R U . . .
C78 C 0.24954(5) 0.5767(2) 0.14907(3) 0.0409(3) Uani 1 1 d . . . . .
H78A H 0.278301 0.620741 0.157785 0.061 Uiso 1 1 calc R U . . .
H78B H 0.229878 0.699291 0.148420 0.061 Uiso 1 1 calc R U . . .
H78C H 0.252353 0.519500 0.126360 0.061 Uiso 1 1 calc R U . . .
O81 O 0.3045(3) 0.3105(16) 0.4474(2) 0.020(2) Uiso 0.141(3) 1 d . . P A 2
C81 C 0.2593(4) 0.279(2) 0.4424(3) 0.0301(14) Uani 0.141(3) 1 d . U P A 2
C82 C 0.2423(3) 0.114(2) 0.4578(3) 0.0306(14) Uani 0.141(3) 1 d . U P A 2
C83 C 0.1956(3) 0.0897(17) 0.4507(2) 0.0314(14) Uani 0.141(3) 1 d . U P A 2
H83 H 0.180541 -0.025806 0.460461 0.038 Uiso 0.141(3) 1 calc R U P A 2
C84 C 0.1729(3) 0.2277(15) 0.4306(2) 0.0318(14) Uani 0.141(3) 1 d . U P A 2
H84 H 0.142373 0.210875 0.426885 0.038 Uiso 0.141(3) 1 calc R U P A 2
C85 C 0.1968(4) 0.406(3) 0.4143(4) 0.0310(14) Uani 0.141(3) 1 d . U P A 2
H85 H 0.181552 0.501547 0.399682 0.037 Uiso 0.141(3) 1 calc R U P A 2
C86 C 0.2388(3) 0.4312(16) 0.4202(2) 0.0305(14) Uani 0.141(3) 1 d . U P A 2
C87 C 0.2671(5) -0.027(3) 0.4802(4) 0.051(5) Uiso 0.141(3) 1 d . . P A 2
H87A H 0.296053 -0.052075 0.471055 0.076 Uiso 0.141(3) 1 calc R U P A 2
H87B H 0.251665 -0.162573 0.482167 0.076 Uiso 0.141(3) 1 calc R U P A 2
H87C H 0.270252 0.038463 0.502425 0.076 Uiso 0.141(3) 1 calc R U P A 2
C88 C 0.2632(3) 0.6076(16) 0.4024(3) 0.036(2) Uiso 0.141(3) 1 d . . P A 2
H88A H 0.285301 0.545436 0.388007 0.054 Uiso 0.141(3) 1 calc R U P A 2
H88B H 0.277400 0.700228 0.419104 0.054 Uiso 0.141(3) 1 calc R U P A 2
H88C H 0.242513 0.690713 0.388621 0.054 Uiso 0.141(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3843(12) . ?
C1 C2 1.3816(15) . ?
C1 C6 1.3916(14) . ?
C2 C3 1.3942(15) . ?
C3 C4 1.3905(14) . ?
C4 C5 1.4005(14) . ?
C4 C7 1.5361(14) . ?
C5 C6 1.3860(14) . ?
C7 C10 1.5369(13) . ?
C7 C9 1.5378(14) . ?
C7 C8 1.5389(13) . ?
C10 C15 1.3902(14) . ?
C10 C11 1.4003(13) . ?
C11 C12 1.3857(13) . ?
C12 C13 1.3926(14) . ?
O13 C13 1.3776(11) . ?
C13 C14 1.3854(14) . ?
C14 C15 1.3983(14) . ?
O21 C21 1.3772(12) . ?
C21 C26 1.3835(14) . ?
C21 C22 1.3935(14) . ?
C22 C23 1.3858(14) . ?
C23 C24 1.3994(14) . ?
C24 C25 1.3927(14) . ?
C24 C27 1.5354(13) . ?
C25 C26 1.3956(14) . ?
C27 C30 1.5363(13) . ?
C27 C28 1.5369(14) . ?
C27 C29 1.5391(14) . ?
C30 C35 1.3915(14) . ?
C30 C31 1.3980(14) . ?
C31 C32 1.3853(14) . ?
C32 C33 1.3920(14) . ?
O33 C33 1.3808(12) . ?
C33 C34 1.3831(14) . ?
C34 C35 1.3965(14) . ?
O61 C61 1.3958(19) . ?
C61 C62 1.393(2) . ?
C61 C66 1.3936(19) . ?
C62 C63 1.4006(19) . ?
C62 C67 1.515(2) . ?
C63 C64 1.384(3) . ?
C63 C68 1.505(2) . ?
C64 C65 1.398(2) . ?
C65 C66 1.3866(19) . ?
O71 C71 1.3957(12) . ?
C71 C76 1.3938(15) . ?
C71 C72 1.3954(15) . ?
C72 C73 1.3997(16) . ?
C72 C78 1.5019(18) . ?
C73 C74 1.384(2) . ?
C74 C75 1.381(2) . ?
C75 C76 1.3953(15) . ?
C76 C77 1.5002(16) . ?
O81 C81 1.411(13) . ?
C81 C82 1.322(18) . ?
C81 C86 1.438(16) . ?
C82 C83 1.459(13) . ?
C82 C87 1.462(17) . ?
C83 C84 1.363(14) . ?
C84 C85 1.500(18) . ?
C85 C86 1.314(17) . ?
C86 C88 1.524(15) . ?

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 O1 118.27(9) . . ?
C2 C1 C6 120.19(9) . . ?
O1 C1 C6 121.53(9) . . ?
C1 C2 C3 119.76(10) . . ?
C4 C3 C2 121.48(9) . . ?
C3 C4 C5 117.39(9) . . ?
C3 C4 C7 123.37(9) . . ?
C5 C4 C7 119.24(9) . . ?
C6 C5 C4 121.91(9) . . ?
C5 C6 C1 119.24(9) . . ?
C4 C7 C10 108.11(8) . . ?
C4 C7 C9 108.26(8) . . ?
C10 C7 C9 112.50(8) . . ?
C4 C7 C8 112.36(8) . . ?
C10 C7 C8 108.30(8) . . ?
C9 C7 C8 107.38(8) . . ?
C15 C10 C11 117.34(9) . . ?
C15 C10 C7 123.82(9) . . ?
C11 C10 C7 118.84(9) . . ?
C12 C11 C10 121.96(9) . . ?
C11 C12 C13 119.39(9) . . ?
O13 C13 C14 122.28(9) . . ?
O13 C13 C12 117.60(9) . . ?
C14 C13 C12 120.12(9) . . ?
C13 C14 C15 119.50(9) . . ?
C10 C15 C14 121.67(9) . . ?
O21 C21 C26 118.24(9) . . ?
O21 C21 C22 121.70(9) . . ?
C26 C21 C22 120.03(9) . . ?
C23 C22 C21 119.47(9) . . ?
C22 C23 C24 121.85(9) . . ?
C25 C24 C23 117.38(9) . . ?
C25 C24 C27 123.42(9) . . ?
C23 C24 C27 119.20(9) . . ?
C24 C25 C26 121.58(9) . . ?
C21 C26 C25 119.68(9) . . ?
C24 C27 C30 107.88(8) . . ?
C24 C27 C28 108.23(8) . . ?
C30 C27 C28 112.83(8) . . ?
C24 C27 C29 112.85(8) . . ?
C30 C27 C29 108.23(8) . . ?
C28 C27 C29 106.91(8) . . ?
C35 C30 C31 117.27(9) . . ?
C35 C30 C27 123.72(9) . . ?
C31 C30 C27 119.01(9) . . ?
C32 C31 C30 121.95(9) . . ?
C31 C32 C33 119.45(9) . . ?
O33 C33 C34 118.38(9) . . ?
O33 C33 C32 121.57(9) . . ?
C34 C33 C32 120.06(9) . . ?
C33 C34 C35 119.56(9) . . ?
C30 C35 C34 121.68(9) . . ?
C62 C61 C66 122.54(14) . . ?
C62 C61 O61 117.33(13) . . ?
C66 C61 O61 120.11(14) . . ?
C61 C62 C63 117.87(15) . . ?
C61 C62 C67 120.10(13) . . ?
C63 C62 C67 122.02(16) . . ?
C64 C63 C62 120.22(14) . . ?
C64 C63 C68 119.42(13) . . ?
C62 C63 C68 120.34(15) . . ?
C63 C64 C65 120.94(15) . . ?
C66 C65 C64 119.78(15) . . ?
C65 C66 C61 118.63(14) . . ?
C76 C71 C72 122.73(10) . . ?
C76 C71 O71 120.78(9) . . ?
C72 C71 O71 116.48(9) . . ?
C71 C72 C73 117.36(11) . . ?
C71 C72 C78 121.45(10) . . ?
C73 C72 C78 121.17(11) . . ?
C74 C73 C72 121.14(12) . . ?
C75 C74 C73 119.89(11) . . ?
C74 C75 C76 121.16(12) . . ?
C71 C76 C75 117.65(11) . . ?
C71 C76 C77 122.00(10) . . ?
C75 C76 C77 120.30(11) . . ?
C82 C81 O81 116.2(10) . . ?
C82 C81 C86 129.8(11) . . ?
O81 C81 C86 114.0(13) . . ?
C81 C82 C83 112.8(11) . . ?
C81 C82 C87 123.9(11) . . ?
C83 C82 C87 123.3(13) . . ?
C84 C83 C82 122.1(11) . . ?
C83 C84 C85 119.2(10) . . ?
C86 C85 C84 119.9(14) . . ?
C85 C86 C81 116.2(12) . . ?
C85 C86 C88 119.5(11) . . ?
C81 C86 C88 124.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.93(9) . . . . ?
C6 C1 C2 C3 -1.89(15) . . . . ?
C1 C2 C3 C4 0.78(15) . . . . ?
C2 C3 C4 C5 0.96(15) . . . . ?
C2 C3 C4 C7 -178.29(9) . . . . ?
C3 C4 C5 C6 -1.63(15) . . . . ?
C7 C4 C5 C6 177.65(9) . . . . ?
C4 C5 C6 C1 0.56(15) . . . . ?
C2 C1 C6 C5 1.23(15) . . . . ?
O1 C1 C6 C5 -179.61(9) . . . . ?
C3 C4 C7 C10 -121.06(10) . . . . ?
C5 C4 C7 C10 59.71(11) . . . . ?
C3 C4 C7 C9 116.81(10) . . . . ?
C5 C4 C7 C9 -62.43(11) . . . . ?
C3 C4 C7 C8 -1.60(13) . . . . ?
C5 C4 C7 C8 179.16(9) . . . . ?
C4 C7 C10 C15 -121.39(10) . . . . ?
C9 C7 C10 C15 -1.90(13) . . . . ?
C8 C7 C10 C15 116.62(10) . . . . ?
C4 C7 C10 C11 58.33(11) . . . . ?
C9 C7 C10 C11 177.83(9) . . . . ?
C8 C7 C10 C11 -63.65(11) . . . . ?
C15 C10 C11 C12 -0.07(14) . . . . ?
C7 C10 C11 C12 -179.81(9) . . . . ?
C10 C11 C12 C13 1.30(15) . . . . ?
C11 C12 C13 O13 177.74(9) . . . . ?
C11 C12 C13 C14 -1.66(14) . . . . ?
O13 C13 C14 C15 -178.58(9) . . . . ?
C12 C13 C14 C15 0.79(14) . . . . ?
C11 C10 C15 C14 -0.83(14) . . . . ?
C7 C10 C15 C14 178.90(9) . . . . ?
C13 C14 C15 C10 0.47(15) . . . . ?
O21 C21 C22 C23 -177.83(9) . . . . ?
C26 C21 C22 C23 0.06(15) . . . . ?
C21 C22 C23 C24 -0.80(15) . . . . ?
C22 C23 C24 C25 0.81(15) . . . . ?
C22 C23 C24 C27 -178.52(9) . . . . ?
C23 C24 C25 C26 -0.11(15) . . . . ?
C27 C24 C25 C26 179.20(9) . . . . ?
O21 C21 C26 C25 178.58(9) . . . . ?
C22 C21 C26 C25 0.63(15) . . . . ?
C24 C25 C26 C21 -0.60(16) . . . . ?
C25 C24 C27 C30 122.89(10) . . . . ?
C23 C24 C27 C30 -57.82(11) . . . . ?
C25 C24 C27 C28 -114.73(10) . . . . ?
C23 C24 C27 C28 64.56(11) . . . . ?
C25 C24 C27 C29 3.37(13) . . . . ?
C23 C24 C27 C29 -177.33(9) . . . . ?
C24 C27 C30 C35 127.61(10) . . . . ?
C28 C27 C30 C35 8.11(13) . . . . ?
C29 C27 C30 C35 -109.99(11) . . . . ?
C24 C27 C30 C31 -53.18(11) . . . . ?
C28 C27 C30 C31 -172.68(9) . . . . ?
C29 C27 C30 C31 69.23(11) . . . . ?
C35 C30 C31 C32 -0.08(14) . . . . ?
C27 C30 C31 C32 -179.34(9) . . . . ?
C30 C31 C32 C33 -1.17(15) . . . . ?
C31 C32 C33 O33 -178.31(9) . . . . ?
C31 C32 C33 C34 1.51(15) . . . . ?
O33 C33 C34 C35 179.22(9) . . . . ?
C32 C33 C34 C35 -0.61(15) . . . . ?
C31 C30 C35 C34 1.00(15) . . . . ?
C27 C30 C35 C34 -179.77(9) . . . . ?
C33 C34 C35 C30 -0.67(15) . . . . ?
C66 C61 C62 C63 -1.17(18) . . . . ?
O61 C61 C62 C63 -179.31(12) . . . . ?
C66 C61 C62 C67 179.91(12) . . . . ?
O61 C61 C62 C67 1.77(18) . . . . ?
C61 C62 C63 C64 -0.2(2) . . . . ?
C67 C62 C63 C64 178.69(15) . . . . ?
C61 C62 C63 C68 -178.96(12) . . . . ?
C67 C62 C63 C68 -0.06(19) . . . . ?
C62 C63 C64 C65 1.2(3) . . . . ?
C68 C63 C64 C65 179.97(15) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C64 C65 C66 C61 -0.5(2) . . . . ?
C62 C61 C66 C65 1.52(19) . . . . ?
O61 C61 C66 C65 179.62(13) . . . . ?
C76 C71 C72 C73 1.12(17) . . . . ?
O71 C71 C72 C73 -177.73(10) . . . . ?
C76 C71 C72 C78 -177.34(11) . . . . ?
O71 C71 C72 C78 3.81(16) . . . . ?
C71 C72 C73 C74 -2.57(18) . . . . ?
C78 C72 C73 C74 175.89(12) . . . . ?
C72 C73 C74 C75 1.5(2) . . . . ?
C73 C74 C75 C76 1.1(2) . . . . ?
C72 C71 C76 C75 1.33(16) . . . . ?
O71 C71 C76 C75 -179.87(10) . . . . ?
C72 C71 C76 C77 -176.20(11) . . . . ?
O71 C71 C76 C77 2.60(16) . . . . ?
C74 C75 C76 C71 -2.45(18) . . . . ?
C74 C75 C76 C77 175.13(12) . . . . ?
O81 C81 C82 C83 -178.7(8) . . . . ?
C86 C81 C82 C83 -0.5(16) . . . . ?
O81 C81 C82 C87 2.6(17) . . . . ?
C86 C81 C82 C87 -179.2(12) . . . . ?
C81 C82 C83 C84 -0.9(14) . . . . ?
C87 C82 C83 C84 177.9(11) . . . . ?
C82 C83 C84 C85 1.9(14) . . . . ?
C83 C84 C85 C86 -1.7(17) . . . . ?
C84 C85 C86 C81 0.4(17) . . . . ?
C84 C85 C86 C88 177.5(9) . . . . ?
C82 C81 C86 C85 0.7(17) . . . . ?
O81 C81 C86 C85 178.9(11) . . . . ?
C82 C81 C86 C88 -176.2(10) . . . . ?
O81 C81 C86 C88 2.0(13) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_H1H226xyl35xyl
_database_code_depnum_ccdc_archive 'CCDC 1994174'
loop_
_audit_author_name
_audit_author_address
'Jacky S. Bouanga Boudiombo'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 '4,4-isopropylidene bisphenol-4,4'-(9-fluorenylidene) bisphenol-2,6-xylenol-3,5-xylenol'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H78 O9'
_chemical_formula_weight         1279.50

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0580(9)
_cell_length_b                   15.5380(6)
_cell_length_c                   21.2490(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4810(10)
_cell_angle_gamma                90
_cell_volume                     6876.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    80326
_cell_measurement_theta_min      0.978
_cell_measurement_theta_max      23.370

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.987
_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   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78563
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.978
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17204
_reflns_number_gt                11140
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0491P)²+1.3876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17204
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_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
O1 O 0.37756(6) 0.42557(7) -0.03799(6) 0.0363(3) Uani 1 1 d . . . . .
C1 C 0.40624(7) 0.49872(9) -0.00938(8) 0.0283(3) Uani 1 1 d . . . . .
H1 H 0.3670(10) 0.3878(14) -0.0078(11) 0.073(7) Uiso 1 1 d . . . . .
H53 H 0.1545(10) -0.1237(15) -0.0005(11) 0.070(7) Uiso 1 1 d . . . . .
H41 H 0.2204(10) 0.4869(14) -0.0552(11) 0.060(7) Uiso 1 1 d . . . . .
H91 H 0.3100(15) 0.4626(18) -0.0941(14) 0.109(11) Uiso 1 1 d . . . . .
C2 C 0.41143(8) 0.56926(10) -0.04784(8) 0.0330(4) Uani 1 1 d . . . . .
H2 H 0.398003 0.565561 -0.092440 0.040 Uiso 1 1 calc R U . . .
C3 C 0.43624(7) 0.64503(10) -0.02094(8) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.439332 0.693420 -0.047651 0.038 Uiso 1 1 calc R U . . .
C4 C 0.45688(7) 0.65298(9) 0.04394(7) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.45369(7) 0.58010(10) 0.08079(8) 0.0306(3) Uani 1 1 d . . . . .
H5 H 0.468937 0.582780 0.125108 0.037 Uiso 1 1 calc R U . . .
C6 C 0.42875(7) 0.50316(10) 0.05460(8) 0.0314(3) Uani 1 1 d . . . . .
H6 H 0.427274 0.453851 0.080781 0.038 Uiso 1 1 calc R U . . .
C7 C 0.48130(7) 0.74049(9) 0.07047(8) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.54168(7) 0.76468(11) 0.04204(9) 0.0375(4) Uani 1 1 d . . . . .
H8A H 0.575602 0.722511 0.055404 0.056 Uiso 1 1 calc R U . . .
H8B H 0.556270 0.822007 0.057021 0.056 Uiso 1 1 calc R U . . .
H8C H 0.531770 0.764983 -0.004498 0.056 Uiso 1 1 calc R U . . .
C9 C 0.49968(8) 0.73806(11) 0.14328(8) 0.0385(4) Uani 1 1 d . . . . .
H9A H 0.462086 0.721783 0.162834 0.058 Uiso 1 1 calc R U . . .
H9B H 0.514698 0.795062 0.158630 0.058 Uiso 1 1 calc R U . . .
H9C H 0.533974 0.695782 0.154752 0.058 Uiso 1 1 calc R U . . .
C10 C 0.42747(7) 0.80699(9) 0.05376(7) 0.0261(3) Uani 1 1 d . . . . .
C11 C 0.43174(7) 0.87606(10) 0.01348(8) 0.0336(4) Uani 1 1 d . . . . .
H11 H 0.469420 0.882890 -0.005703 0.040 Uiso 1 1 calc R U . . .
C12 C 0.38249(8) 0.93557(10) 0.00036(8) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.386412 0.982276 -0.027666 0.043 Uiso 1 1 calc R U . . .
O13 O 0.28024(6) 0.98783(7) 0.01600(6) 0.0416(3) Uani 1 1 d . . . . .
C13 C 0.32819(7) 0.92651(10) 0.02811(8) 0.0301(3) Uani 1 1 d . . . . .
H13 H 0.2442(10) 0.9648(13) 0.0219(10) 0.056(6) Uiso 1 1 d . . . . .
H22 H 0.2908(10) 0.4084(14) 0.4826(10) 0.065(7) Uiso 1 1 d . . . . .
C14 C 0.32203(7) 0.85792(10) 0.06789(9) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.284186 0.851427 0.086864 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37110(7) 0.79883(10) 0.07996(8) 0.0340(4) Uani 1 1 d . . . . .
H15 H 0.366255 0.751234 0.106908 0.041 Uiso 1 1 calc R U . . .
O16 O 0.33533(5) 0.29008(7) 0.03292(6) 0.0349(3) Uani 1 1 d . . . . .
C16 C 0.29262(7) 0.29710(9) 0.07621(7) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.3245(10) 0.2433(14) 0.0104(10) 0.060(6) Uiso 1 1 d . . . . .
H62 H 0.1935(10) 0.9131(14) -0.4831(11) 0.068(7) Uiso 1 1 d . . . . .
H56 H 0.1707(10) 0.7271(14) -0.0192(10) 0.063(7) Uiso 1 1 d . . . . .
C17 C 0.30674(8) 0.35374(10) 0.12589(8) 0.0357(4) Uani 1 1 d . . . . .
H17 H 0.345012 0.386900 0.129650 0.043 Uiso 1 1 calc R U . . .
C18 C 0.26561(8) 0.36279(10) 0.17043(8) 0.0341(4) Uani 1 1 d . . . . .
H18 H 0.275879 0.402528 0.204382 0.041 Uiso 1 1 calc R U . . .
C19 C 0.20957(7) 0.31490(9) 0.16647(7) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.19673(7) 0.25816(10) 0.11644(7) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.158980 0.223967 0.113002 0.040 Uiso 1 1 calc R U . . .
C21 C 0.23705(8) 0.24939(11) 0.07103(8) 0.0359(4) Uani 1 1 d . . . . .
H21 H 0.226449 0.210673 0.036478 0.043 Uiso 1 1 calc R U . . .
O22 O 0.30283(5) 0.35962(7) 0.46334(5) 0.0285(2) Uani 1 1 d . . . . .
C22 C 0.26673(7) 0.35420(9) 0.40404(7) 0.0236(3) Uani 1 1 d . . . . .
C23 C 0.28182(7) 0.29002(9) 0.36381(7) 0.0282(3) Uani 1 1 d . . . . .
H23 H 0.315434 0.250624 0.377842 0.034 Uiso 1 1 calc R U . . .
C24 C 0.24809(7) 0.28312(10) 0.30327(7) 0.0287(3) Uani 1 1 d . . . . .
H24 H 0.258892 0.238759 0.275959 0.034 Uiso 1 1 calc R U . . .
C25 C 0.19853(7) 0.33980(9) 0.28134(7) 0.0228(3) Uani 1 1 d . . . . .
C26 C 0.18305(7) 0.40238(9) 0.32303(7) 0.0261(3) Uani 1 1 d . . . . .
H26 H 0.148675 0.440880 0.309587 0.031 Uiso 1 1 calc R U . . .
C27 C 0.21675(7) 0.40989(9) 0.38395(7) 0.0274(3) Uani 1 1 d . . . . .
H27 H 0.205473 0.453257 0.411818 0.033 Uiso 1 1 calc R U . . .
C28 C 0.16220(7) 0.32884(9) 0.21395(7) 0.0234(3) Uani 1 1 d . . . . .
C29 C 0.11877(7) 0.40520(9) 0.19087(7) 0.0253(3) Uani 1 1 d . . . . .
C30 C 0.13552(8) 0.48964(10) 0.18138(7) 0.0310(3) Uani 1 1 d . . . . .
H30 H 0.179128 0.507369 0.189777 0.037 Uiso 1 1 calc R U . . .
C31 C 0.08766(9) 0.54801(11) 0.15940(8) 0.0400(4) Uani 1 1 d . . . . .
H31 H 0.098637 0.606400 0.153237 0.048 Uiso 1 1 calc R U . . .
C32 C 0.02422(9) 0.52267(12) 0.14630(9) 0.0456(5) Uani 1 1 d . . . . .
H32 H -0.007926 0.563787 0.131514 0.055 Uiso 1 1 calc R U . . .
C33 C 0.00715(8) 0.43811(12) 0.15450(9) 0.0427(4) Uani 1 1 d . . . . .
H33 H -0.036395 0.420476 0.144807 0.051 Uiso 1 1 calc R U . . .
C34 C 0.05472(7) 0.37916(10) 0.17719(7) 0.0305(3) Uani 1 1 d . . . . .
C35 C 0.05076(7) 0.28692(10) 0.19113(7) 0.0304(3) Uani 1 1 d . . . . .
C36 C -0.00220(8) 0.23284(11) 0.18710(9) 0.0409(4) Uani 1 1 d . . . . .
H36 H -0.044037 0.253481 0.171542 0.049 Uiso 1 1 calc R U . . .
C37 C 0.00747(9) 0.14819(12) 0.20628(9) 0.0436(4) Uani 1 1 d . . . . .
H37 H -0.028221 0.110369 0.204231 0.052 Uiso 1 1 calc R U . . .
C38 C 0.06814(9) 0.11807(11) 0.22830(9) 0.0427(4) Uani 1 1 d . . . . .
H38 H 0.073674 0.059783 0.241466 0.051 Uiso 1 1 calc R U . . .
C39 C 0.12133(8) 0.17142(10) 0.23159(8) 0.0336(4) Uani 1 1 d . . . . .
H39 H 0.163136 0.150031 0.246355 0.040 Uiso 1 1 calc R U . . .
C40 C 0.11228(7) 0.25666(9) 0.21287(7) 0.0257(3) Uani 1 1 d . . . . .
O41 O 0.19469(8) 0.49109(8) -0.02784(7) 0.0539(4) Uani 1 1 d . . . . .
C41 C 0.15168(9) 0.42371(10) -0.03862(8) 0.0378(4) Uani 1 1 d . . . . .
C42 C 0.15802(9) 0.36152(10) -0.08365(9) 0.0396(4) Uani 1 1 d . . . . .
H42 H 0.192445 0.364505 -0.107873 0.047 Uiso 1 1 calc R U . . .
C43 C 0.11444(8) 0.29528(10) -0.09337(8) 0.0358(4) Uani 1 1 d . . . . .
H43 H 0.119608 0.252420 -0.124098 0.043 Uiso 1 1 calc R U . . .
C44 C 0.06312(7) 0.28933(9) -0.05954(8) 0.0297(3) Uani 1 1 d . . . . .
C45 C 0.05842(8) 0.35230(10) -0.01391(8) 0.0383(4) Uani 1 1 d . . . . .
H45 H 0.024290 0.349375 0.010688 0.046 Uiso 1 1 calc R U . . .
C46 C 0.10210(9) 0.41901(11) -0.00346(8) 0.0419(4) Uani 1 1 d . . . . .
H46 H 0.097843 0.461365 0.027890 0.050 Uiso 1 1 calc R U . . .
C47 C 0.01613(7) 0.21412(10) -0.07254(8) 0.0326(4) Uani 1 1 d . . . . .
C48 C -0.04253(8) 0.22621(12) -0.03820(10) 0.0487(5) Uani 1 1 d . . . . .
H48A H -0.072906 0.178970 -0.049515 0.073 Uiso 1 1 calc R U . . .
H48B H -0.063433 0.281100 -0.051070 0.073 Uiso 1 1 calc R U . . .
H48C H -0.028683 0.226277 0.007905 0.073 Uiso 1 1 calc R U . . .
C49 C -0.00774(9) 0.20910(12) -0.14428(9) 0.0466(5) Uani 1 1 d . . . . .
H49A H 0.028238 0.194747 -0.166820 0.070 Uiso 1 1 calc R U . . .
H49B H -0.025844 0.264802 -0.159302 0.070 Uiso 1 1 calc R U . . .
H49C H -0.040868 0.164547 -0.152503 0.070 Uiso 1 1 calc R U . . .
C50 C 0.05018(7) 0.13086(9) -0.04752(8) 0.0279(3) Uani 1 1 d . . . . .
C51 C 0.08933(9) 0.13270(11) 0.01048(9) 0.0432(5) Uani 1 1 d . . . . .
H51 H 0.092520 0.184633 0.034338 0.052 Uiso 1 1 calc R U . . .
C52 C 0.12402(8) 0.06213(10) 0.03520(9) 0.0417(4) Uani 1 1 d . . . . .
H52 H 0.150579 0.065637 0.075341 0.050 Uiso 1 1 calc R U . . .
O53 O 0.16049(5) -0.07940(7) 0.02501(6) 0.0351(3) Uani 1 1 d . . . . .
C53 C 0.11978(7) -0.01337(9) 0.00117(8) 0.0284(3) Uani 1 1 d . . . . .
C54 C 0.07805(8) -0.01916(10) -0.05465(8) 0.0331(4) Uani 1 1 d . . . . .
H54 H 0.072538 -0.072446 -0.076694 0.040 Uiso 1 1 calc R U . . .
C55 C 0.04383(7) 0.05287(10) -0.07896(8) 0.0323(4) Uani 1 1 d . . . . .
H55 H 0.015501 0.048394 -0.117991 0.039 Uiso 1 1 calc R U . . .
O56 O 0.16115(5) 0.77341(7) -0.04354(5) 0.0345(3) Uani 1 1 d . . . . .
C56 C 0.20482(7) 0.78087(9) -0.08570(7) 0.0267(3) Uani 1 1 d . . . . .
C57 C 0.19159(8) 0.84013(10) -0.13396(8) 0.0349(4) Uani 1 1 d . . . . .
H57 H 0.153595 0.873826 -0.137254 0.042 Uiso 1 1 calc R U . . .
C58 C 0.23342(8) 0.85067(10) -0.17755(8) 0.0334(4) Uani 1 1 d . . . . .
H58 H 0.223969 0.892037 -0.210524 0.040 Uiso 1 1 calc R U . . .
C59 C 0.28919(7) 0.80184(9) -0.17415(7) 0.0245(3) Uani 1 1 d . . . . .
C60 C 0.30131(7) 0.74297(10) -0.12534(7) 0.0303(3) Uani 1 1 d . . . . .
H60 H 0.339050 0.708769 -0.122107 0.036 Uiso 1 1 calc R U . . .
C61 C 0.26009(8) 0.73227(10) -0.08095(8) 0.0343(4) Uani 1 1 d . . . . .
H61 H 0.269788 0.691741 -0.047430 0.041 Uiso 1 1 calc R U . . .
O62 O 0.18650(5) 0.86299(7) -0.46510(5) 0.0316(3) Uani 1 1 d . . . . .
C62 C 0.22595(7) 0.85395(9) -0.40789(7) 0.0247(3) Uani 1 1 d . . . . .
C63 C 0.27655(7) 0.90859(9) -0.38824(7) 0.0286(3) Uani 1 1 d . . . . .
H63 H 0.286559 0.953773 -0.415250 0.034 Uiso 1 1 calc R U . . .
C64 C 0.31286(7) 0.89723(9) -0.32869(7) 0.0267(3) Uani 1 1 d . . . . .
H64 H 0.347496 0.935343 -0.315276 0.032 Uiso 1 1 calc R U . . .
C65 C 0.29964(7) 0.83144(9) -0.28840(7) 0.0232(3) Uani 1 1 d . . . . .
C66 C 0.24949(7) 0.77550(9) -0.31060(7) 0.0269(3) Uani 1 1 d . . . . .
H66 H 0.240270 0.728842 -0.284497 0.032 Uiso 1 1 calc R U . . .
C67 C 0.21304(7) 0.78624(9) -0.36940(7) 0.0270(3) Uani 1 1 d . . . . .
H67 H 0.179133 0.747303 -0.383508 0.032 Uiso 1 1 calc R U . . .
C68 C 0.33670(7) 0.81815(9) -0.22149(7) 0.0245(3) Uani 1 1 d . . . . .
C69 C 0.37907(7) 0.89434(10) -0.19642(7) 0.0269(3) Uani 1 1 d . . . . .
C70 C 0.36136(8) 0.97885(10) -0.18698(7) 0.0325(4) Uani 1 1 d . . . . .
H70 H 0.317929 0.996566 -0.197640 0.039 Uiso 1 1 calc R U . . .
C71 C 0.40823(9) 1.03688(11) -0.16173(8) 0.0405(4) Uani 1 1 d . . . . .
H71 H 0.396960 1.095271 -0.156056 0.049 Uiso 1 1 calc R U . . .
C72 C 0.47125(9) 1.01085(12) -0.14466(9) 0.0449(5) Uani 1 1 d . . . . .
H72 H 0.502683 1.051513 -0.127210 0.054 Uiso 1 1 calc R U . . .
C73 C 0.48899(8) 0.92649(12) -0.15268(9) 0.0414(4) Uani 1 1 d . . . . .
H73 H 0.532150 0.908610 -0.140219 0.050 Uiso 1 1 calc R U . . .
C74 C 0.44250(7) 0.86802(10) -0.17936(7) 0.0306(3) Uani 1 1 d . . . . .
C75 C 0.44754(7) 0.77637(10) -0.19454(7) 0.0295(3) Uani 1 1 d . . . . .
C76 C 0.50042(8) 0.72213(11) -0.18789(8) 0.0377(4) Uani 1 1 d . . . . .
H76 H 0.541538 0.742415 -0.169467 0.045 Uiso 1 1 calc R U . . .
C77 C 0.49210(8) 0.63780(11) -0.20865(8) 0.0392(4) Uani 1 1 d . . . . .
H77 H 0.527861 0.599888 -0.204708 0.047 Uiso 1 1 calc R U . . .
C78 C 0.43206(8) 0.60849(11) -0.23505(8) 0.0367(4) Uani 1 1 d . . . . .
H78 H 0.427194 0.550615 -0.249365 0.044 Uiso 1 1 calc R U . . .
C79 C 0.37873(8) 0.66211(10) -0.24105(8) 0.0311(3) Uani 1 1 d . . . . .
H79 H 0.337564 0.641319 -0.258888 0.037 Uiso 1 1 calc R U . . .
C80 C 0.38682(7) 0.74658(9) -0.22045(7) 0.0257(3) Uani 1 1 d . . . . .
O81 O 0.2744(4) 0.4872(5) -0.1339(4) 0.0384(18) Uani 0.344(3) 1 d . . P A 1
C81 C 0.2632(6) 0.4941(7) -0.1990(4) 0.038(2) Uani 0.344(3) 1 d . . P A 1
C82 C 0.3090(3) 0.4515(5) -0.2326(4) 0.0293(15) Uani 0.344(3) 1 d . . P A 1
C83 C 0.2982(4) 0.4585(6) -0.2973(4) 0.045(2) Uani 0.344(3) 1 d . . P A 1
H83 H 0.326949 0.431622 -0.321645 0.054 Uiso 0.344(3) 1 calc R U P A 1
C84 C 0.2457(5) 0.5043(6) -0.3284(4) 0.054(2) Uani 0.344(3) 1 d . . P A 1
H84 H 0.238974 0.508380 -0.373519 0.065 Uiso 0.344(3) 1 calc R U P A 1
C85 C 0.2016(7) 0.5454(9) -0.2918(8) 0.051(3) Uani 0.344(3) 1 d . . P A 1
H85 H 0.165451 0.575051 -0.313599 0.061 Uiso 0.344(3) 1 calc R U P A 1
C86 C 0.2103(9) 0.5428(12) -0.2274(11) 0.062(6) Uani 0.344(3) 1 d . . P A 1
C87 C 0.3666(2) 0.4035(3) -0.2011(3) 0.0412(13) Uani 0.344(3) 1 d . . P A 1
H87A H 0.397513 0.444204 -0.178620 0.062 Uiso 0.344(3) 1 calc R U P A 1
H87B H 0.386527 0.372698 -0.233349 0.062 Uiso 0.344(3) 1 calc R U P A 1
H87C H 0.353440 0.362172 -0.170649 0.062 Uiso 0.344(3) 1 calc R U P A 1
C88 C 0.1685(3) 0.5804(4) -0.1880(3) 0.0587(19) Uani 0.344(3) 1 d . . P A 1
H88A H 0.134336 0.612259 -0.214497 0.088 Uiso 0.344(3) 1 calc R U P A 1
H88B H 0.192970 0.619841 -0.157571 0.088 Uiso 0.344(3) 1 calc R U P A 1
H88C H 0.149474 0.534946 -0.164789 0.088 Uiso 0.344(3) 1 calc R U P A 1
O91 O 0.2769(3) 0.4901(4) -0.10620(16) 0.0382(8) Uani 0.656(3) 1 d . . P A 2
C91 C 0.26985(19) 0.4865(3) -0.1723(3) 0.0278(9) Uani 0.656(3) 1 d . . P A 2
C92 C 0.31070(17) 0.4394(2) -0.2023(2) 0.0333(8) Uani 0.656(3) 1 d . . P A 2
H92 H 0.344878 0.408284 -0.178382 0.040 Uiso 0.656(3) 1 calc R U P A 2
C93 C 0.3020(2) 0.4374(3) -0.2678(3) 0.0427(10) Uani 0.656(3) 1 d . . P A 2
C94 C 0.2521(3) 0.4827(3) -0.3015(2) 0.0493(11) Uani 0.656(3) 1 d . . P A 2
H94 H 0.246489 0.481516 -0.346665 0.059 Uiso 0.656(3) 1 calc R U P A 2
C95 C 0.2107(4) 0.5290(5) -0.2720(4) 0.0459(14) Uani 0.656(3) 1 d . . P A 2
C96 C 0.2194(4) 0.5307(5) -0.2071(5) 0.0352(14) Uani 0.656(3) 1 d . . P A 2
H96 H 0.190560 0.562498 -0.185645 0.042 Uiso 0.656(3) 1 calc R U P A 2
C97 C 0.34601(17) 0.3847(2) -0.30321(18) 0.0710(12) Uani 0.656(3) 1 d . . P A 2
H97A H 0.327262 0.327539 -0.312644 0.107 Uiso 0.656(3) 1 calc R U P A 2
H97B H 0.388037 0.378643 -0.276796 0.107 Uiso 0.656(3) 1 calc R U P A 2
H97C H 0.351168 0.413727 -0.343078 0.107 Uiso 0.656(3) 1 calc R U P A 2
C98 C 0.15392(17) 0.5781(2) -0.30715(17) 0.0655(11) Uani 0.656(3) 1 d . . P A 2
H98A H 0.166023 0.603855 -0.345772 0.098 Uiso 0.656(3) 1 calc R U P A 2
H98B H 0.141223 0.623597 -0.279591 0.098 Uiso 0.656(3) 1 calc R U P A 2
H98C H 0.117850 0.538525 -0.318748 0.098 Uiso 0.656(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3848(18) . ?
C1 C6 1.374(2) . ?
C1 C2 1.381(2) . ?
C2 C3 1.378(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.384(2) . ?
C4 C7 1.532(2) . ?
C5 C6 1.389(2) . ?
C7 C8 1.533(2) . ?
C7 C10 1.536(2) . ?
C7 C9 1.539(2) . ?
C10 C11 1.384(2) . ?
C10 C15 1.389(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.369(2) . ?
O13 C13 1.3847(18) . ?
C13 C14 1.378(2) . ?
C14 C15 1.378(2) . ?
O16 C16 1.3823(18) . ?
C16 C17 1.373(2) . ?
C16 C21 1.376(2) . ?
C17 C18 1.381(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.377(2) . ?
C19 C28 1.535(2) . ?
C20 C21 1.383(2) . ?
O22 C22 1.3749(17) . ?
C22 C23 1.380(2) . ?
C22 C27 1.381(2) . ?
C23 C24 1.379(2) . ?
C24 C25 1.3923(19) . ?
C25 C26 1.386(2) . ?
C25 C28 1.5304(19) . ?
C26 C27 1.386(2) . ?
C28 C29 1.5337(19) . ?
C28 C40 1.535(2) . ?
C29 C30 1.381(2) . ?
C29 C34 1.397(2) . ?
C30 C31 1.385(2) . ?
C31 C32 1.381(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.390(2) . ?
C34 C35 1.468(2) . ?
C35 C36 1.389(2) . ?
C35 C40 1.391(2) . ?
C36 C37 1.383(2) . ?
C37 C38 1.376(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.388(2) . ?
O41 C41 1.381(2) . ?
C41 C46 1.373(3) . ?
C41 C42 1.380(2) . ?
C42 C43 1.374(2) . ?
C43 C44 1.386(2) . ?
C44 C45 1.391(2) . ?
C44 C47 1.530(2) . ?
C45 C46 1.382(2) . ?
C47 C49 1.535(2) . ?
C47 C50 1.536(2) . ?
C47 C48 1.536(2) . ?
C50 C51 1.378(2) . ?
C50 C55 1.381(2) . ?
C51 C52 1.378(2) . ?
C52 C53 1.374(2) . ?
O53 C53 1.3843(17) . ?
C53 C54 1.371(2) . ?
C54 C55 1.389(2) . ?
O56 C56 1.3800(18) . ?
C56 C57 1.376(2) . ?
C56 C61 1.379(2) . ?
C57 C58 1.379(2) . ?
C58 C59 1.391(2) . ?
C59 C60 1.378(2) . ?
C59 C68 1.541(2) . ?
C60 C61 1.383(2) . ?
O62 C62 1.3746(17) . ?
C62 C63 1.378(2) . ?
C62 C67 1.384(2) . ?
C63 C64 1.390(2) . ?
C64 C65 1.388(2) . ?
C65 C66 1.3952(19) . ?
C65 C68 1.531(2) . ?
C66 C67 1.377(2) . ?
C68 C69 1.5302(19) . ?
C68 C80 1.531(2) . ?
C69 C70 1.388(2) . ?
C69 C74 1.393(2) . ?
C70 C71 1.385(2) . ?
C71 C72 1.384(3) . ?
C72 C73 1.380(3) . ?
C73 C74 1.393(2) . ?
C74 C75 1.467(2) . ?
C75 C76 1.387(2) . ?
C75 C80 1.394(2) . ?
C76 C77 1.385(2) . ?
C77 C78 1.383(2) . ?
C78 C79 1.389(2) . ?
C79 C80 1.386(2) . ?
O81 C81 1.374(7) . ?
C81 C86 1.408(14) . ?
C81 C82 1.441(16) . ?
C82 C83 1.363(9) . ?
C82 C87 1.495(8) . ?
C83 C84 1.397(12) . ?
C84 C85 1.44(2) . ?
C85 C86 1.35(2) . ?
C86 C88 1.43(2) . ?
O91 C91 1.392(5) . ?
C91 C92 1.357(6) . ?
C91 C96 1.385(6) . ?
C92 C93 1.378(5) . ?
C93 C94 1.376(6) . ?
C93 C97 1.516(6) . ?
C94 C95 1.352(11) . ?
C95 C96 1.364(10) . ?
C95 C98 1.519(7) . ?

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 119.99(14) . . ?
C6 C1 O1 122.69(14) . . ?
C2 C1 O1 117.33(14) . . ?
C3 C2 C1 119.41(15) . . ?
C2 C3 C4 122.13(14) . . ?
C5 C4 C3 117.06(14) . . ?
C5 C4 C7 124.04(14) . . ?
C3 C4 C7 118.91(13) . . ?
C4 C5 C6 121.65(15) . . ?
C1 C6 C5 119.64(14) . . ?
C4 C7 C8 109.00(12) . . ?
C4 C7 C10 108.41(11) . . ?
C8 C7 C10 111.75(13) . . ?
C4 C7 C9 111.68(13) . . ?
C8 C7 C9 107.58(13) . . ?
C10 C7 C9 108.45(12) . . ?
C11 C10 C15 117.12(14) . . ?
C11 C10 C7 123.48(13) . . ?
C15 C10 C7 119.40(13) . . ?
C10 C11 C12 121.78(14) . . ?
C13 C12 C11 119.48(14) . . ?
C12 C13 C14 120.26(14) . . ?
C12 C13 O13 118.80(14) . . ?
C14 C13 O13 120.94(14) . . ?
C15 C14 C13 119.57(15) . . ?
C14 C15 C10 121.76(14) . . ?
C17 C16 C21 119.48(14) . . ?
C17 C16 O16 118.28(14) . . ?
C21 C16 O16 122.24(14) . . ?
C16 C17 C18 120.37(14) . . ?
C17 C18 C19 121.18(14) . . ?
C20 C19 C18 117.31(14) . . ?
C20 C19 C28 121.67(13) . . ?
C18 C19 C28 120.93(13) . . ?
C19 C20 C21 122.07(14) . . ?
C16 C21 C20 119.58(14) . . ?
O22 C22 C23 117.72(13) . . ?
O22 C22 C27 122.55(13) . . ?
C23 C22 C27 119.73(13) . . ?
C24 C23 C22 120.00(13) . . ?
C23 C24 C25 121.37(14) . . ?
C26 C25 C24 117.72(13) . . ?
C26 C25 C28 122.94(12) . . ?
C24 C25 C28 119.30(12) . . ?
C25 C26 C27 121.30(13) . . ?
C22 C27 C26 119.85(13) . . ?
C25 C28 C29 113.91(11) . . ?
C25 C28 C40 110.00(11) . . ?
C29 C28 C40 100.70(11) . . ?
C25 C28 C19 110.30(11) . . ?
C29 C28 C19 108.28(11) . . ?
C40 C28 C19 113.40(12) . . ?
C30 C29 C34 120.29(14) . . ?
C30 C29 C28 128.93(13) . . ?
C34 C29 C28 110.75(13) . . ?
C29 C30 C31 118.85(15) . . ?
C32 C31 C30 121.03(16) . . ?
C33 C32 C31 120.55(16) . . ?
C32 C33 C34 118.89(16) . . ?
C33 C34 C29 120.37(15) . . ?
C33 C34 C35 130.81(15) . . ?
C29 C34 C35 108.82(13) . . ?
C36 C35 C40 121.05(15) . . ?
C36 C35 C34 130.32(15) . . ?
C40 C35 C34 108.61(13) . . ?
C37 C36 C35 118.37(16) . . ?
C38 C37 C36 120.83(16) . . ?
C37 C38 C39 121.08(16) . . ?
C38 C39 C40 118.69(15) . . ?
C39 C40 C35 119.96(14) . . ?
C39 C40 C28 128.91(13) . . ?
C35 C40 C28 111.10(13) . . ?
C46 C41 C42 119.95(16) . . ?
C46 C41 O41 118.88(15) . . ?
C42 C41 O41 121.17(16) . . ?
C43 C42 C41 119.86(16) . . ?
C42 C43 C44 121.75(15) . . ?
C43 C44 C45 117.10(15) . . ?
C43 C44 C47 119.35(14) . . ?
C45 C44 C47 123.53(15) . . ?
C46 C45 C44 121.69(16) . . ?
C41 C46 C45 119.62(16) . . ?
C44 C47 C49 109.06(13) . . ?
C44 C47 C50 108.93(12) . . ?
C49 C47 C50 111.64(14) . . ?
C44 C47 C48 111.40(14) . . ?
C49 C47 C48 108.02(14) . . ?
C50 C47 C48 107.80(13) . . ?
C51 C50 C55 116.96(14) . . ?
C51 C50 C47 118.64(14) . . ?
C55 C50 C47 124.39(14) . . ?
C52 C51 C50 122.54(16) . . ?
C53 C52 C51 119.28(15) . . ?
C54 C53 C52 119.66(14) . . ?
C54 C53 O53 123.46(14) . . ?
C52 C53 O53 116.84(14) . . ?
C53 C54 C55 120.01(14) . . ?
C50 C55 C54 121.28(14) . . ?
C57 C56 C61 119.82(14) . . ?
C57 C56 O56 117.32(13) . . ?
C61 C56 O56 122.86(13) . . ?
C56 C57 C58 120.06(14) . . ?
C57 C58 C59 121.23(14) . . ?
C60 C59 C58 117.54(14) . . ?
C60 C59 C68 122.30(13) . . ?
C58 C59 C68 120.06(13) . . ?
C59 C60 C61 121.86(14) . . ?
C56 C61 C60 119.49(14) . . ?
O62 C62 C63 122.98(13) . . ?
O62 C62 C67 117.03(13) . . ?
C63 C62 C67 119.98(13) . . ?
C62 C63 C64 119.65(14) . . ?
C65 C64 C63 121.45(13) . . ?
C64 C65 C66 117.46(13) . . ?
C64 C65 C68 123.43(13) . . ?
C66 C65 C68 119.11(13) . . ?
C67 C66 C65 121.62(14) . . ?
C66 C67 C62 119.78(13) . . ?
C69 C68 C80 101.04(11) . . ?
C69 C68 C65 114.20(12) . . ?
C80 C68 C65 111.55(12) . . ?
C69 C68 C59 107.54(12) . . ?
C80 C68 C59 112.56(12) . . ?
C65 C68 C59 109.70(11) . . ?
C70 C69 C74 120.54(14) . . ?
C70 C69 C68 128.84(14) . . ?
C74 C69 C68 110.55(13) . . ?
C71 C70 C69 118.73(15) . . ?
C72 C71 C70 120.82(16) . . ?
C73 C72 C71 120.78(16) . . ?
C72 C73 C74 118.86(16) . . ?
C69 C74 C73 120.24(15) . . ?
C69 C74 C75 108.99(13) . . ?
C73 C74 C75 130.76(15) . . ?
C76 C75 C80 120.94(14) . . ?
C76 C75 C74 130.56(14) . . ?
C80 C75 C74 108.49(13) . . ?
C77 C76 C75 118.71(15) . . ?
C78 C77 C76 120.39(15) . . ?
C77 C78 C79 121.22(15) . . ?
C80 C79 C78 118.61(15) . . ?
C79 C80 C75 120.12(14) . . ?
C79 C80 C68 129.10(13) . . ?
C75 C80 C68 110.77(13) . . ?
O81 C81 C86 118.7(15) . . ?
O81 C81 C82 115.8(9) . . ?
C86 C81 C82 125.5(12) . . ?
C83 C82 C81 115.9(8) . . ?
C83 C82 C87 119.7(8) . . ?
C81 C82 C87 124.4(7) . . ?
C82 C83 C84 121.4(9) . . ?
C83 C84 C85 119.8(8) . . ?
C86 C85 C84 122.0(11) . . ?
C85 C86 C81 115.4(17) . . ?
C85 C86 C88 125.3(14) . . ?
C81 C86 C88 119.2(16) . . ?
C92 C91 C96 120.4(6) . . ?
C92 C91 O91 121.0(5) . . ?
C96 C91 O91 118.6(6) . . ?
C91 C92 C93 119.2(4) . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 C97 119.7(5) . . ?
C92 C93 C97 120.9(4) . . ?
C95 C94 C93 121.8(4) . . ?
C94 C95 C96 118.7(6) . . ?
C94 C95 C98 123.6(6) . . ?
C96 C95 C98 117.7(7) . . ?
C95 C96 C91 120.5(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O16 0.92(2) 1.92(2) 2.8087(17) 163(2) . yes
O53 H53 O56 0.87(2) 1.86(2) 2.7126(17) 166(2) 1_545 yes
O41 H41 O81^a 0.85(2) 2.16(2) 3.002(8) 171(2) . yes
O41 H41 O91^b 0.85(2) 1.73(2) 2.573(5) 173(2) . yes
O81^a H91 O1 1.11(3) 1.81(3) 2.912(8) 171(3) . yes
O91^b H91 O1 0.83(3) 1.81(3) 2.587(5) 156(3) . yes
O13 H13 O53 0.86(2) 1.90(2) 2.7621(17) 173(2) 1_565 yes
O22 H22 O13 0.92(2) 1.79(2) 2.6932(16) 170(2) 4_576 yes
O16 H16 O22 0.88(2) 1.91(2) 2.7868(15) 178(2) 4_565 yes
O62 H62 O41 0.89(2) 1.77(2) 2.6488(17) 170(2) 4_575 yes
O56 H56 O62 0.89(2) 1.81(2) 2.7005(15) 175(2) 4_576 yes
C21 H21 O22 0.95 2.63 3.3103(19) 128.6 4_565 yes
C42 H42 O91^b 0.95 2.64 3.293(6) 126.6 . yes
O1 H1 O16 0.92(2) 1.92(2) 2.8087(17) 163(2) . yes
O53 H53 O56 0.87(2) 1.86(2) 2.7126(17) 166(2) 1_545 yes
O41 H41 O81^a 0.85(2) 2.16(2) 3.002(8) 171(2) . yes
O41 H41 O91^b 0.85(2) 1.73(2) 2.573(5) 173(2) . yes
O81^a H91 O1 1.11(3) 1.81(3) 2.912(8) 171(3) . yes
O91^b H91 O1 0.83(3) 1.81(3) 2.587(5) 156(3) . yes
O13 H13 O53 0.86(2) 1.90(2) 2.7621(17) 173(2) 1_565 yes
O22 H22 O13 0.92(2) 1.79(2) 2.6932(16) 170(2) 4_576 yes
O16 H16 O22 0.88(2) 1.91(2) 2.7868(15) 178(2) 4_565 yes
O62 H62 O41 0.89(2) 1.77(2) 2.6488(17) 170(2) 4_575 yes
O56 H56 O62 0.89(2) 1.81(2) 2.7005(15) 175(2) 4_576 yes
C21 H21 O22 0.95 2.63 3.3103(19) 128.6 4_565 yes
C42 H42 O91^b 0.95 2.64 3.293(6) 126.6 . yes

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042

