# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_3b
_audit_block_doi                 10.5517/cc1ktxbm
_database_code_depnum_ccdc_archive 'CCDC 1454871'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Br O5'
_chemical_formula_sum            'C49 H63 Br O5'
_chemical_formula_weight         811.90

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.294(3)
_cell_length_b                   13.330(3)
_cell_length_c                   15.319(4)
_cell_angle_alpha                80.401(7)
_cell_angle_beta                 89.620(9)
_cell_angle_gamma                82.038(9)
_cell_volume                     2251.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3830
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.956
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25207
_diffrn_reflns_av_unetI/netI     0.3584
_diffrn_reflns_av_R_equivalents  0.2251
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7763
_reflns_number_gt                2532
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1023P)²+1.8911P] 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_number_reflns         7763
_refine_ls_number_parameters     555
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.3615
_refine_ls_R_factor_gt           0.1281
_refine_ls_wR_factor_ref         0.3037
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.0436(7) 0.0714(6) 0.7314(6) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.065674 0.049864 0.675343 0.074 Uiso 1 1 calc R U . . .
H1B H -0.031153 0.046961 0.749649 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1393(8) 0.0273(5) 0.7998(5) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.2505(9) 0.0540(5) 0.7888(5) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.3437(8) 0.0138(6) 0.8510(5) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.3189(8) -0.0576(6) 0.9212(6) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.380598 -0.086707 0.961322 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2064(8) -0.0900(6) 0.9366(5) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.1185(7) -0.0442(6) 0.8737(6) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.041939 -0.062221 0.881331 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1814(8) -0.1649(7) 1.0194(6) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.2698(8) -0.2656(7) 1.0200(6) 0.092(3) Uani 1 1 d . . . . .
H9A H 0.265482 -0.310157 1.075728 0.137 Uiso 1 1 calc R U . . .
H9B H 0.349679 -0.249237 1.011858 0.137 Uiso 1 1 calc R U . . .
H9C H 0.248643 -0.299375 0.972930 0.137 Uiso 1 1 calc R U . . .
C10 C 0.0540(8) -0.1892(7) 1.0224(7) 0.098(3) Uani 1 1 d . . . . .
H10A H -0.000634 -0.126491 1.016905 0.147 Uiso 1 1 calc R U . . .
H10B H 0.041653 -0.232053 1.077674 0.147 Uiso 1 1 calc R U . . .
H10C H 0.040313 -0.224558 0.974456 0.147 Uiso 1 1 calc R U . . .
C11 C 0.2051(8) -0.1201(8) 1.1028(6) 0.096(3) Uani 1 1 d . . . . .
H11A H 0.150311 -0.058352 1.103513 0.144 Uiso 1 1 calc R U . . .
H11B H 0.285611 -0.104572 1.102297 0.144 Uiso 1 1 calc R U . . .
H11C H 0.194085 -0.169254 1.154507 0.144 Uiso 1 1 calc R U . . .
C12 C 0.4645(7) 0.0495(6) 0.8396(6) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.495586 0.037781 0.782403 0.069 Uiso 1 1 calc R U . . .
H12B H 0.519079 0.009168 0.884910 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4592(7) 0.1638(6) 0.8456(6) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.5127(7) 0.2322(6) 0.7838(5) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.5015(7) 0.3354(6) 0.7928(6) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.4389(7) 0.3679(6) 0.8624(6) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.431745 0.437019 0.867375 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3861(7) 0.3020(7) 0.9256(5) 0.051(2) Uani 1 1 d . . . . .
C18 C 0.3985(7) 0.2005(6) 0.9136(6) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.363196 0.154399 0.954449 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3199(9) 0.3397(8) 1.0051(7) 0.076(3) Uani 1 1 d . . . . .
C20 C 0.2381(17) 0.2757(15) 1.0454(13) 0.282(14) Uani 1 1 d . . . . .
H20A H 0.281063 0.215712 1.080850 0.423 Uiso 1 1 calc R U . . .
H20B H 0.192148 0.255488 1.000451 0.423 Uiso 1 1 calc R U . . .
H20C H 0.185384 0.312559 1.082303 0.423 Uiso 1 1 calc R U . . .
C21 C 0.245(2) 0.4375(16) 0.9776(12) 0.353(19) Uani 1 1 d . . . . .
H21A H 0.235524 0.474498 1.026445 0.530 Uiso 1 1 calc R U . . .
H21B H 0.168019 0.425636 0.958654 0.530 Uiso 1 1 calc R U . . .
H21C H 0.281863 0.477097 0.929513 0.530 Uiso 1 1 calc R U . . .
C22 C 0.3996(12) 0.3542(19) 1.0694(10) 0.301(16) Uani 1 1 d . . . . .
H22A H 0.469063 0.303226 1.072097 0.452 Uiso 1 1 calc R U . . .
H22B H 0.361658 0.347881 1.125978 0.452 Uiso 1 1 calc R U . . .
H22C H 0.423032 0.421397 1.054586 0.452 Uiso 1 1 calc R U . . .
C23 C 0.5544(7) 0.4141(6) 0.7234(6) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.601270 0.454441 0.753122 0.073 Uiso 1 1 calc R U . . .
H23B H 0.607023 0.378116 0.684954 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4564(7) 0.4847(7) 0.6684(6) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.3967(8) 0.4513(6) 0.6019(6) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.2995(8) 0.5150(7) 0.5560(5) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.2651(8) 0.6106(7) 0.5789(6) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.200580 0.652861 0.548735 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3227(8) 0.6462(7) 0.6449(6) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.4193(8) 0.5810(7) 0.6871(5) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.461156 0.603785 0.730309 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2798(10) 0.7507(8) 0.6726(7) 0.081(3) Uani 1 1 d . . . . .
C31 C 0.178(2) 0.7486(12) 0.7244(17) 0.335(18) Uani 1 1 d . . . . .
H31A H 0.132675 0.816171 0.717009 0.502 Uiso 1 1 calc R U . . .
H31B H 0.200736 0.726569 0.785534 0.502 Uiso 1 1 calc R U . . .
H31C H 0.129272 0.701687 0.706263 0.502 Uiso 1 1 calc R U . . .
C32 C 0.243(2) 0.8288(10) 0.5987(11) 0.290(14) Uani 1 1 d . . . . .
H32A H 0.171886 0.813992 0.572330 0.435 Uiso 1 1 calc R U . . .
H32B H 0.305413 0.830775 0.555851 0.435 Uiso 1 1 calc R U . . .
H32C H 0.226931 0.894084 0.618114 0.435 Uiso 1 1 calc R U . . .
C33 C 0.3628(15) 0.7885(13) 0.7218(19) 0.321(18) Uani 1 1 d . . . . .
H33A H 0.322986 0.844336 0.748019 0.482 Uiso 1 1 calc R U . . .
H33B H 0.424266 0.812366 0.683491 0.482 Uiso 1 1 calc R U . . .
H33C H 0.397921 0.734672 0.767631 0.482 Uiso 1 1 calc R U . . .
C34A C 0.5220(18) 0.1827(14) 0.6393(11) 0.063(3) Uani 0.590(9) 1 d D U P A 1
H34A H 0.493370 0.116547 0.651782 0.075 Uiso 0.590(9) 1 calc R U P A 1
H34B H 0.578254 0.180188 0.591356 0.075 Uiso 0.590(9) 1 calc R U P A 1
O4A O 0.4487(10) 0.3622(8) 0.5649(7) 0.058(3) Uani 0.590(9) 1 d D U P A 1
C35A C 0.4163(12) 0.2647(9) 0.6080(9) 0.060(3) Uani 0.590(9) 1 d D U P A 1
H35A H 0.367822 0.238776 0.567075 0.072 Uiso 0.590(9) 1 calc R U P A 1
H35B H 0.367439 0.276356 0.658587 0.072 Uiso 0.590(9) 1 calc R U P A 1
C34B C 0.538(3) 0.2022(19) 0.6289(13) 0.062(3) Uani 0.410(9) 1 d D U P A 2
H34C H 0.466290 0.168794 0.634774 0.074 Uiso 0.410(9) 1 calc R U P A 2
H34D H 0.595592 0.160910 0.597789 0.074 Uiso 0.410(9) 1 calc R U P A 2
O4B O 0.3930(13) 0.3502(12) 0.6052(10) 0.057(3) Uani 0.410(9) 1 d D U P A 2
C35B C 0.5057(17) 0.3051(15) 0.5701(13) 0.061(3) Uani 0.410(9) 1 d D U P A 2
H35C H 0.567611 0.348166 0.573023 0.073 Uiso 0.410(9) 1 calc R U P A 2
H35D H 0.495164 0.296662 0.509110 0.073 Uiso 0.410(9) 1 calc R U P A 2
C36 C 0.2335(8) 0.4821(6) 0.4818(5) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.167613 0.536016 0.462612 0.075 Uiso 1 1 calc R U . . .
H36B H 0.287614 0.480434 0.432446 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1828(9) 0.3811(7) 0.4968(7) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.1002(8) 0.3550(7) 0.5602(6) 0.058(2) Uani 1 1 d . . . . .
C39 C 0.0507(8) 0.2648(7) 0.5719(6) 0.061(3) Uani 1 1 d . . . . .
C40 C 0.0923(10) 0.1956(7) 0.5119(7) 0.079(3) Uani 1 1 d . . . . .
H40 H 0.059962 0.134601 0.515070 0.095 Uiso 1 1 calc R U . . .
C41 C 0.1809(10) 0.2173(8) 0.4480(7) 0.075(3) Uani 1 1 d . . . . .
C42 C 0.2204(8) 0.3097(7) 0.4416(6) 0.071(3) Uani 1 1 d . . . . .
H42 H 0.275476 0.326542 0.398051 0.086 Uiso 1 1 calc R U . . .
C43 C 0.2253(11) 0.1329(9) 0.3875(8) 0.095(3) Uani 1 1 d . . . . .
C44 C 0.1663(11) 0.0494(9) 0.3964(8) 0.130(5) Uani 1 1 d . . . . .
H44A H 0.084108 0.070998 0.378798 0.195 Uiso 1 1 calc R U . . .
H44B H 0.170770 0.016017 0.457101 0.195 Uiso 1 1 calc R U . . .
H44C H 0.202595 0.002459 0.359601 0.195 Uiso 1 1 calc R U . . .
C45 C 0.2256(19) 0.1784(11) 0.2986(9) 0.235(11) Uani 1 1 d . . . . .
H45A H 0.258041 0.127827 0.263734 0.353 Uiso 1 1 calc R U . . .
H45B H 0.273831 0.233012 0.291981 0.353 Uiso 1 1 calc R U . . .
H45C H 0.145313 0.205505 0.278853 0.353 Uiso 1 1 calc R U . . .
C46 C 0.3546(13) 0.0953(10) 0.4198(11) 0.186(7) Uani 1 1 d . . . . .
H46A H 0.354691 0.056788 0.478598 0.279 Uiso 1 1 calc R U . . .
H46B H 0.396256 0.153346 0.420082 0.279 Uiso 1 1 calc R U . . .
H46C H 0.393811 0.052318 0.380787 0.279 Uiso 1 1 calc R U . . .
C47 C 0.1032(9) 0.4157(8) 0.7008(6) 0.091(3) Uani 1 1 d D U . . .
H47A H 0.187933 0.421254 0.701263 0.109 Uiso 1 1 calc R U . B 1
H47B H 0.091405 0.348396 0.732071 0.109 Uiso 1 1 calc R U . B 1
C48A C 0.0326(10) 0.4998(11) 0.7431(10) 0.100(3) Uani 0.83 1 d D U P C 1
H48A H 0.030168 0.564532 0.702898 0.121 Uiso 0.83 1 calc R U P C 1
H48B H 0.074530 0.505966 0.796653 0.121 Uiso 0.83 1 calc R U P C 1
Br1A Br -0.12658(16) 0.47803(16) 0.77238(13) 0.1118(7) Uani 0.83 1 d D U P C 1
C48B C 0.095(4) 0.509(4) 0.746(5) 0.109(4) Uani 0.17 1 d D U P C 2
H48C H 0.097683 0.571720 0.703546 0.130 Uiso 0.17 1 calc R U P C 2
H48D H 0.157440 0.502220 0.790385 0.130 Uiso 0.17 1 calc R U P C 2
Br1B Br -0.0576(13) 0.5053(12) 0.7969(10) 0.183(5) Uani 0.17 1 d D U P C 2
C49 C -0.0347(8) 0.2348(7) 0.6413(6) 0.080(3) Uani 1 1 d . . . . .
H49A H -0.084827 0.295605 0.654307 0.096 Uiso 1 1 calc R U . . .
H49B H -0.085967 0.190697 0.620581 0.096 Uiso 1 1 calc R U . . .
O1 O 0.0298(5) 0.1806(4) 0.7215(4) 0.0712(17) Uani 1 1 d . . . . .
O2 O 0.2783(5) 0.1215(4) 0.7149(4) 0.0674(17) Uani 1 1 d . . . . .
H2 H 0.312177 0.166254 0.730620 0.101 Uiso 1 1 calc R U . . .
O3 O 0.5858(5) 0.1977(4) 0.7179(4) 0.0627(15) Uani 1 1 d D U . . .
O5 O 0.0578(5) 0.4311(4) 0.6122(4) 0.0742(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.425(8) . ?
C1 C2 1.499(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.353(10) . ?
C2 C7 1.394(10) . ?
C3 O2 1.388(8) . ?
C3 C4 1.411(10) . ?
C4 C5 1.367(10) . ?
C4 C12 1.505(10) . ?
C5 C6 1.403(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(10) . ?
C6 C8 1.530(11) . ?
C7 H7 0.9300 . ?
C8 C10 1.517(11) . ?
C8 C11 1.537(12) . ?
C8 C9 1.556(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.536(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.364(10) . ?
C13 C14 1.396(10) . ?
C14 C15 1.393(10) . ?
C14 O3 1.397(9) . ?
C15 C16 1.372(10) . ?
C15 C23 1.544(10) . ?
C16 C17 1.385(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(10) . ?
C17 C19 1.543(12) . ?
C18 H18 0.9300 . ?
C19 C22 1.394(13) . ?
C19 C20 1.413(15) . ?
C19 C21 1.453(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.509(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.369(11) . ?
C24 C25 1.391(11) . ?
C25 O4B 1.347(16) . ?
C25 C26 1.405(11) . ?
C25 O4A 1.452(13) . ?
C26 C27 1.381(11) . ?
C26 C36 1.520(10) . ?
C27 C28 1.389(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(11) . ?
C28 C30 1.537(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(17) . ?
C30 C33 1.403(15) . ?
C30 C32 1.425(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34A O3 1.463(14) . ?
C34A C35A 1.524(16) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
O4A C35A 1.449(13) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C34B O3 1.461(17) . ?
C34B C35B 1.509(18) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
O4B C35B 1.468(17) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36 C37 1.517(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.378(11) . ?
C37 C42 1.398(12) . ?
C38 C39 1.379(11) . ?
C38 O5 1.422(9) . ?
C39 C40 1.441(12) . ?
C39 C49 1.474(12) . ?
C40 C41 1.420(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.355(11) . ?
C41 C43 1.600(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.361(13) . ?
C43 C45 1.396(15) . ?
C43 C46 1.534(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O5 1.426(10) . ?
C47 C48B 1.51(2) . ?
C47 C48A 1.518(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48A Br1A 1.900(11) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C48B Br1B 1.89(2) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49 O1 1.459(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O2 H2 0.8200 . ?

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 C2 108.8(6) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C7 118.5(7) . . ?
C3 C2 C1 119.8(7) . . ?
C7 C2 C1 121.7(8) . . ?
C2 C3 O2 121.3(8) . . ?
C2 C3 C4 121.9(7) . . ?
O2 C3 C4 116.8(8) . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C12 122.3(8) . . ?
C3 C4 C12 120.6(8) . . ?
C4 C5 C6 124.2(8) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C7 C6 C5 115.0(7) . . ?
C7 C6 C8 122.9(8) . . ?
C5 C6 C8 122.1(8) . . ?
C6 C7 C2 123.3(8) . . ?
C6 C7 H7 118.4 . . ?
C2 C7 H7 118.4 . . ?
C10 C8 C6 113.1(8) . . ?
C10 C8 C11 108.2(8) . . ?
C6 C8 C11 109.9(8) . . ?
C10 C8 C9 109.5(8) . . ?
C6 C8 C9 107.3(7) . . ?
C11 C8 C9 108.7(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C13 112.2(6) . . ?
C4 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C4 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 118.6(8) . . ?
C18 C13 C12 118.7(7) . . ?
C14 C13 C12 122.7(8) . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 O3 119.2(8) . . ?
C13 C14 O3 121.3(8) . . ?
C16 C15 C14 119.5(8) . . ?
C16 C15 C23 119.7(8) . . ?
C14 C15 C23 120.7(8) . . ?
C15 C16 C17 122.8(8) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 115.7(8) . . ?
C18 C17 C19 122.5(8) . . ?
C16 C17 C19 121.8(8) . . ?
C13 C18 C17 124.2(8) . . ?
C13 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C22 C19 C20 109.0(14) . . ?
C22 C19 C21 107.0(15) . . ?
C20 C19 C21 103.0(14) . . ?
C22 C19 C17 111.6(9) . . ?
C20 C19 C17 114.6(9) . . ?
C21 C19 C17 111.0(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C15 110.9(6) . . ?
C24 C23 H23A 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C29 C24 C25 118.6(8) . . ?
C29 C24 C23 120.3(9) . . ?
C25 C24 C23 120.9(8) . . ?
O4B C25 C24 119.8(10) . . ?
O4B C25 C26 114.0(10) . . ?
C24 C25 C26 120.3(8) . . ?
C24 C25 O4A 120.7(9) . . ?
C26 C25 O4A 117.5(9) . . ?
C27 C26 C25 118.4(8) . . ?
C27 C26 C36 119.7(8) . . ?
C25 C26 C36 121.9(8) . . ?
C26 C27 C28 122.7(9) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 116.5(8) . . ?
C29 C28 C30 121.3(9) . . ?
C27 C28 C30 122.2(9) . . ?
C24 C29 C28 123.5(8) . . ?
C24 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C31 C30 C33 105.4(16) . . ?
C31 C30 C32 103.5(15) . . ?
C33 C30 C32 107.0(15) . . ?
C31 C30 C28 112.3(10) . . ?
C33 C30 C28 115.4(10) . . ?
C32 C30 C28 112.3(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34A C35A 115.3(14) . . ?
O3 C34A H34A 108.5 . . ?
C35A C34A H34A 108.5 . . ?
O3 C34A H34B 108.5 . . ?
C35A C34A H34B 108.5 . . ?
H34A C34A H34B 107.5 . . ?
C35A O4A C25 115.5(10) . . ?
O4A C35A C34A 114.6(13) . . ?
O4A C35A H35A 108.6 . . ?
C34A C35A H35A 108.6 . . ?
O4A C35A H35B 108.6 . . ?
C34A C35A H35B 108.6 . . ?
H35A C35A H35B 107.6 . . ?
O3 C34B C35B 119.5(19) . . ?
O3 C34B H34C 107.5 . . ?
C35B C34B H34C 107.5 . . ?
O3 C34B H34D 107.5 . . ?
C35B C34B H34D 107.5 . . ?
H34C C34B H34D 107.0 . . ?
C25 O4B C35B 108.1(14) . . ?
O4B C35B C34B 104.8(19) . . ?
O4B C35B H35C 110.8 . . ?
C34B C35B H35C 110.8 . . ?
O4B C35B H35D 110.8 . . ?
C34B C35B H35D 110.8 . . ?
H35C C35B H35D 108.9 . . ?
C37 C36 C26 120.5(7) . . ?
C37 C36 H36A 107.2 . . ?
C26 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C26 C36 H36B 107.2 . . ?
H36A C36 H36B 106.8 . . ?
C38 C37 C42 117.2(9) . . ?
C38 C37 C36 124.8(9) . . ?
C42 C37 C36 118.0(9) . . ?
C37 C38 C39 124.9(9) . . ?
C37 C38 O5 116.3(9) . . ?
C39 C38 O5 118.7(9) . . ?
C38 C39 C40 114.9(9) . . ?
C38 C39 C49 125.2(9) . . ?
C40 C39 C49 119.8(9) . . ?
C41 C40 C39 122.2(9) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 117.2(9) . . ?
C42 C41 C43 124.6(10) . . ?
C40 C41 C43 118.3(9) . . ?
C41 C42 C37 123.5(10) . . ?
C41 C42 H42 118.2 . . ?
C37 C42 H42 118.2 . . ?
C44 C43 C45 109.9(14) . . ?
C44 C43 C46 107.6(11) . . ?
C45 C43 C46 109.0(13) . . ?
C44 C43 C41 116.4(10) . . ?
C45 C43 C41 110.5(9) . . ?
C46 C43 C41 103.0(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48B 117(3) . . ?
O5 C47 C48A 105.3(9) . . ?
O5 C47 H47A 110.7 . . ?
C48A C47 H47A 110.7 . . ?
O5 C47 H47B 110.7 . . ?
C48A C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C47 C48A Br1A 114.4(8) . . ?
C47 C48A H48A 108.6 . . ?
Br1A C48A H48A 108.6 . . ?
C47 C48A H48B 108.6 . . ?
Br1A C48A H48B 108.6 . . ?
H48A C48A H48B 107.6 . . ?
C47 C48B Br1B 99.8(14) . . ?
C47 C48B H48C 111.8 . . ?
Br1B C48B H48C 111.8 . . ?
C47 C48B H48D 111.8 . . ?
Br1B C48B H48D 111.8 . . ?
H48C C48B H48D 109.5 . . ?
O1 C49 C39 109.9(7) . . ?
O1 C49 H49A 109.7 . . ?
C39 C49 H49A 109.7 . . ?
O1 C49 H49B 109.7 . . ?
C39 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C1 O1 C49 114.9(6) . . ?
C3 O2 H2 109.5 . . ?
C14 O3 C34B 120.4(14) . . ?
C14 O3 C34A 114.9(10) . . ?
C38 O5 C47 116.8(6) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_3c
_audit_block_doi                 10.5517/cc1ktxcn
_database_code_depnum_ccdc_archive 'CCDC 1454872'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H66 Br2 O5'
_chemical_formula_sum            'C51 H66 Br2 O5'
_chemical_formula_weight         918.85

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   27.808(3)
_cell_length_b                   17.183(2)
_cell_length_c                   21.075(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10070(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76689
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9368
_reflns_number_gt                5155
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0645P)²+7.3804P] 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_number_reflns         9368
_refine_ls_number_parameters     664
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.035
_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
Br1 Br 0.32438(2) 0.57032(3) 0.13987(2) 0.0841(2) Uani 1 1 d . . . . .
Br2A Br 0.22422(3) 0.53467(4) -0.00527(4) 0.0967(3) Uani 0.92 1 d D U P A 1
C46A C 0.2469(2) 0.6383(3) -0.0248(7) 0.0809(14) Uani 0.92 1 d D U P A 1
H46A H 0.274636 0.649906 0.001386 0.097 Uiso 0.92 1 calc R U P A 1
H46B H 0.257025 0.640059 -0.068830 0.097 Uiso 0.92 1 calc R U P A 1
Br2B Br 0.2170(6) 0.5521(8) -0.0460(7) 0.078(2) Uani 0.04 1 d D U P A 2
C46B C 0.2511(12) 0.646(6) -0.029(18) 0.0794(17) Uani 0.04 1 d D U P A 2
H46C H 0.272597 0.640105 0.007193 0.095 Uiso 0.04 1 calc R U P A 2
H46D H 0.269197 0.663424 -0.065433 0.095 Uiso 0.04 1 calc R U P A 2
Br2C Br 0.2560(7) 0.5457(9) -0.0062(7) 0.082(2) Uani 0.04 1 d D U P A 3
C46C C 0.2567(12) 0.6564(15) -0.006(7) 0.0787(19) Uani 0.04 1 d D U P A 3
H46E H 0.270967 0.673499 0.033286 0.094 Uiso 0.04 1 calc R U P A 3
H46F H 0.277926 0.673246 -0.040206 0.094 Uiso 0.04 1 calc R U P A 3
C1 C 0.12886(16) 0.5339(2) 0.16410(17) 0.0619(11) Uani 1 1 d . . . . .
H1A H 0.159622 0.521790 0.144760 0.074 Uiso 1 1 calc R U . . .
H1B H 0.105052 0.497555 0.148123 0.074 Uiso 1 1 calc R U . . .
C2 C 0.13238(14) 0.5281(2) 0.23574(16) 0.0492(9) Uani 1 1 d . . . . .
C3 C 0.09876(14) 0.4853(2) 0.26859(17) 0.0558(10) Uani 1 1 d . . . . .
H3 H 0.076653 0.455636 0.245953 0.067 Uiso 1 1 calc R U . . .
C4 C 0.09674(13) 0.4849(2) 0.33450(17) 0.0571(11) Uani 1 1 d . . . . .
C5 C 0.12889(14) 0.5329(2) 0.36566(17) 0.0572(10) Uani 1 1 d . . . . .
H5 H 0.127438 0.535078 0.409708 0.069 Uiso 1 1 calc R U . . .
C6 C 0.16318(13) 0.5781(2) 0.33519(16) 0.0496(9) Uani 1 1 d . . . . .
C7 C 0.16596(13) 0.5715(2) 0.26929(16) 0.0485(9) Uani 1 1 d . . . . .
C8 C 0.23973(14) 0.5689(2) 0.21251(19) 0.0604(11) Uani 1 1 d . . . . .
H8A H 0.228153 0.525435 0.187391 0.072 Uiso 1 1 calc R U . . .
H8B H 0.258863 0.548704 0.247309 0.072 Uiso 1 1 calc R U . . .
C9 C 0.26890(15) 0.6226(2) 0.1726(2) 0.0667(12) Uani 1 1 d . . . . .
H9A H 0.278940 0.666946 0.197826 0.080 Uiso 1 1 calc R U . . .
H9B H 0.249468 0.641679 0.137695 0.080 Uiso 1 1 calc R U . . .
C10 C 0.05993(17) 0.4365(3) 0.3714(2) 0.0822(13) Uani 1 1 d . U . . .
C11 C 0.0310(4) 0.4861(7) 0.4154(6) 0.134(3) Uani 0.635(7) 1 d . U P B 1
H11A H 0.012944 0.523409 0.391222 0.202 Uiso 0.635(7) 1 calc R U P B 1
H11B H 0.052103 0.512865 0.444039 0.202 Uiso 0.635(7) 1 calc R U P B 1
H11C H 0.009250 0.453889 0.439146 0.202 Uiso 0.635(7) 1 calc R U P B 1
C12 C 0.0313(4) 0.3825(8) 0.3286(5) 0.123(3) Uani 0.635(7) 1 d . U P B 1
H12A H 0.014897 0.344474 0.353927 0.184 Uiso 0.635(7) 1 calc R U P B 1
H12B H 0.052710 0.356757 0.299672 0.184 Uiso 0.635(7) 1 calc R U P B 1
H12C H 0.008178 0.412320 0.304992 0.184 Uiso 0.635(7) 1 calc R U P B 1
C13 C 0.0898(3) 0.3761(6) 0.4134(4) 0.098(3) Uani 0.635(7) 1 d . U P B 1
H13A H 0.108092 0.403913 0.444668 0.146 Uiso 0.635(7) 1 calc R U P B 1
H13B H 0.111201 0.347165 0.386568 0.146 Uiso 0.635(7) 1 calc R U P B 1
H13C H 0.068042 0.341012 0.434160 0.146 Uiso 0.635(7) 1 calc R U P B 1
C11' C 0.0088(5) 0.4711(11) 0.3536(8) 0.106(4) Uani 0.365(7) 1 d . U P B 2
H11D H -0.015890 0.441540 0.374473 0.159 Uiso 0.365(7) 1 calc R U P B 2
H11E H 0.004229 0.468380 0.308522 0.159 Uiso 0.365(7) 1 calc R U P B 2
H11F H 0.007014 0.524414 0.367109 0.159 Uiso 0.365(7) 1 calc R U P B 2
C12' C 0.0616(7) 0.3548(11) 0.3498(10) 0.115(4) Uani 0.365(7) 1 d . U P B 2
H12D H 0.092015 0.332358 0.361180 0.173 Uiso 0.365(7) 1 calc R U P B 2
H12E H 0.057777 0.353074 0.304549 0.173 Uiso 0.365(7) 1 calc R U P B 2
H12F H 0.036140 0.325986 0.369590 0.173 Uiso 0.365(7) 1 calc R U P B 2
C13' C 0.0639(6) 0.4426(13) 0.4418(7) 0.108(4) Uani 0.365(7) 1 d . U P B 2
H13D H 0.037771 0.414851 0.461207 0.162 Uiso 0.365(7) 1 calc R U P B 2
H13E H 0.062515 0.496359 0.454072 0.162 Uiso 0.365(7) 1 calc R U P B 2
H13F H 0.093864 0.420550 0.455404 0.162 Uiso 0.365(7) 1 calc R U P B 2
C14 C 0.19129(14) 0.6357(2) 0.37623(17) 0.0585(11) Uani 1 1 d . . . . .
H14A H 0.170853 0.680668 0.383054 0.070 Uiso 1 1 calc R U . . .
H14B H 0.196210 0.611504 0.417309 0.070 Uiso 1 1 calc R U . . .
C15 C 0.23970(14) 0.6653(2) 0.35354(15) 0.0508(10) Uani 1 1 d . . . . .
C16 C 0.24567(14) 0.7396(2) 0.32854(15) 0.0467(9) Uani 1 1 d . . . . .
C17 C 0.29026(14) 0.7645(2) 0.30748(16) 0.0491(9) Uani 1 1 d . . . . .
C18 C 0.32920(14) 0.7145(3) 0.31504(18) 0.0571(10) Uani 1 1 d . . . . .
H18 H 0.359259 0.730942 0.301066 0.068 Uiso 1 1 calc R U . . .
C19 C 0.32533(16) 0.6417(3) 0.34234(18) 0.0607(11) Uani 1 1 d . . . . .
C20 C 0.27949(16) 0.6189(2) 0.36015(18) 0.0602(11) Uani 1 1 d . . . . .
H20 H 0.275506 0.569560 0.377485 0.072 Uiso 1 1 calc R U . . .
C21 C 0.36954(18) 0.5900(3) 0.3536(2) 0.0846(14) Uani 1 1 d . U . . .
C22 C 0.3911(8) 0.5632(15) 0.3001(9) 0.119(8) Uani 0.384(14) 1 d . U P C 1
H22A H 0.367132 0.553718 0.268245 0.179 Uiso 0.384(14) 1 calc R U P C 1
H22B H 0.407807 0.515697 0.309377 0.179 Uiso 0.384(14) 1 calc R U P C 1
H22C H 0.413521 0.601359 0.284917 0.179 Uiso 0.384(14) 1 calc R U P C 1
C23 C 0.4069(7) 0.6401(12) 0.3977(10) 0.113(6) Uani 0.384(14) 1 d . U P C 1
H23A H 0.432477 0.606876 0.411809 0.169 Uiso 0.384(14) 1 calc R U P C 1
H23B H 0.390040 0.660526 0.433817 0.169 Uiso 0.384(14) 1 calc R U P C 1
H23C H 0.419945 0.682250 0.373298 0.169 Uiso 0.384(14) 1 calc R U P C 1
C24 C 0.3564(6) 0.5177(10) 0.3994(9) 0.105(6) Uani 0.384(14) 1 d . U P C 1
H24A H 0.335781 0.482126 0.377102 0.157 Uiso 0.384(14) 1 calc R U P C 1
H24B H 0.340174 0.536561 0.436514 0.157 Uiso 0.384(14) 1 calc R U P C 1
H24C H 0.385376 0.491363 0.411658 0.157 Uiso 0.384(14) 1 calc R U P C 1
C22' C 0.4119(5) 0.6155(9) 0.3078(8) 0.139(6) Uani 0.616(14) 1 d . U P C 2
H22D H 0.425391 0.663713 0.322357 0.209 Uiso 0.616(14) 1 calc R U P C 2
H22E H 0.399674 0.622038 0.265548 0.209 Uiso 0.616(14) 1 calc R U P C 2
H22F H 0.436416 0.576063 0.307712 0.209 Uiso 0.616(14) 1 calc R U P C 2
C23' C 0.3824(6) 0.5893(12) 0.4178(6) 0.171(10) Uani 0.616(14) 1 d . U P C 2
H23D H 0.394564 0.639511 0.429661 0.257 Uiso 0.616(14) 1 calc R U P C 2
H23E H 0.406730 0.550627 0.424799 0.257 Uiso 0.616(14) 1 calc R U P C 2
H23F H 0.354628 0.577266 0.443112 0.257 Uiso 0.616(14) 1 calc R U P C 2
C24' C 0.3608(4) 0.5062(7) 0.3261(7) 0.132(6) Uani 0.616(14) 1 d . U P C 2
H24D H 0.387564 0.473393 0.336706 0.199 Uiso 0.616(14) 1 calc R U P C 2
H24E H 0.357591 0.509156 0.280859 0.199 Uiso 0.616(14) 1 calc R U P C 2
H24F H 0.331923 0.484957 0.344080 0.199 Uiso 0.616(14) 1 calc R U P C 2
C25 C 0.29645(15) 0.8430(2) 0.27513(17) 0.0553(10) Uani 1 1 d . . . . .
H25A H 0.270590 0.877364 0.288172 0.066 Uiso 1 1 calc R U . . .
H25B H 0.326563 0.866143 0.288703 0.066 Uiso 1 1 calc R U . . .
C26 C 0.17085(14) 0.7933(3) 0.28488(17) 0.0593(11) Uani 1 1 d . . . . .
H26A H 0.150415 0.838097 0.292318 0.071 Uiso 1 1 calc R U . . .
H26B H 0.151458 0.747167 0.291988 0.071 Uiso 1 1 calc R U . . .
C27 C 0.18579(13) 0.7941(2) 0.21725(17) 0.0547(10) Uani 1 1 d . . . . .
H27A H 0.205816 0.749000 0.208960 0.066 Uiso 1 1 calc R U . . .
H27B H 0.157413 0.790024 0.190681 0.066 Uiso 1 1 calc R U . . .
C28 C 0.29631(14) 0.8360(2) 0.20322(16) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.25455(13) 0.8478(2) 0.16790(17) 0.0468(9) Uani 1 1 d . . . . .
C30 C 0.25508(13) 0.8451(2) 0.10152(16) 0.0479(9) Uani 1 1 d . . . . .
C31 C 0.29797(14) 0.8259(2) 0.07216(18) 0.0534(10) Uani 1 1 d . . . . .
H31 H 0.298627 0.824034 0.028067 0.064 Uiso 1 1 calc R U . . .
C32 C 0.34018(14) 0.8092(2) 0.10491(19) 0.0566(10) Uani 1 1 d . . . . .
C33 C 0.33833(14) 0.8170(2) 0.17078(18) 0.0570(11) Uani 1 1 d . . . . .
H33 H 0.366350 0.809135 0.194003 0.068 Uiso 1 1 calc R U . . .
C34 C 0.38622(14) 0.7874(3) 0.0695(2) 0.0697(12) Uani 1 1 d . . . . .
C35 C 0.37615(17) 0.7259(3) 0.0181(2) 0.0884(15) Uani 1 1 d . . . . .
H35A H 0.362688 0.680269 0.037422 0.133 Uiso 1 1 calc R U . . .
H35B H 0.405644 0.712553 -0.002923 0.133 Uiso 1 1 calc R U . . .
H35C H 0.353824 0.746584 -0.012307 0.133 Uiso 1 1 calc R U . . .
C36 C 0.40592(19) 0.8598(3) 0.0366(3) 0.1062(19) Uani 1 1 d . . . . .
H36A H 0.381781 0.881004 0.009021 0.159 Uiso 1 1 calc R U . . .
H36B H 0.433808 0.846083 0.012195 0.159 Uiso 1 1 calc R U . . .
H36C H 0.414580 0.897861 0.067940 0.159 Uiso 1 1 calc R U . . .
C37 C 0.42454(17) 0.7542(4) 0.1141(3) 0.110(2) Uani 1 1 d . . . . .
H37A H 0.433288 0.792818 0.144881 0.165 Uiso 1 1 calc R U . . .
H37B H 0.452408 0.739655 0.089945 0.165 Uiso 1 1 calc R U . . .
H37C H 0.411932 0.709192 0.135378 0.165 Uiso 1 1 calc R U . . .
C38 C 0.21257(13) 0.8698(2) 0.06152(18) 0.0539(10) Uani 1 1 d . . . . .
H38A H 0.207392 0.924850 0.068965 0.065 Uiso 1 1 calc R U . . .
H38B H 0.221851 0.864184 0.017383 0.065 Uiso 1 1 calc R U . . .
C39 C 0.16500(13) 0.8296(2) 0.06972(16) 0.0487(9) Uani 1 1 d . . . . .
C40 C 0.12437(15) 0.8733(3) 0.08300(17) 0.0600(11) Uani 1 1 d . . . . .
H40 H 0.127652 0.927090 0.085110 0.072 Uiso 1 1 calc R U . . .
C41 C 0.07976(16) 0.8423(3) 0.09319(19) 0.0663(12) Uani 1 1 d . . . . .
C42 C 0.07617(15) 0.7619(3) 0.09115(18) 0.0675(12) Uani 1 1 d . . . . .
H42 H 0.046487 0.738975 0.099050 0.081 Uiso 1 1 calc R U . . .
C43 C 0.11522(15) 0.7145(2) 0.07775(16) 0.0534(10) Uani 1 1 d . . . . .
C44 C 0.15905(14) 0.7495(2) 0.06517(15) 0.0480(9) Uani 1 1 d . . . . .
C45 C 0.20971(18) 0.6983(3) -0.01419(19) 0.0755(11) Uani 1 1 d D U . . .
H45A H 0.221307 0.748418 -0.028936 0.091 Uiso 1 1 calc R U . A 1
H45B H 0.180933 0.685366 -0.037958 0.091 Uiso 1 1 calc R U . A 1
C47 C 0.03645(18) 0.8938(4) 0.1085(3) 0.0984(16) Uani 1 1 d . U . . .
C48 C 0.0310(6) 0.9531(12) 0.0612(9) 0.140(4) Uani 0.474(9) 1 d . U P D 1
H48A H 0.060816 0.980679 0.056423 0.209 Uiso 0.474(9) 1 calc R U P D 1
H48B H 0.006279 0.988769 0.074074 0.209 Uiso 0.474(9) 1 calc R U P D 1
H48C H 0.022302 0.929590 0.021556 0.209 Uiso 0.474(9) 1 calc R U P D 1
C49 C -0.0101(4) 0.8420(9) 0.1241(9) 0.132(4) Uani 0.474(9) 1 d . U P D 1
H49A H -0.015076 0.805086 0.090483 0.198 Uiso 0.474(9) 1 calc R U P D 1
H49B H -0.037743 0.875067 0.127674 0.198 Uiso 0.474(9) 1 calc R U P D 1
H49C H -0.005217 0.814705 0.163301 0.198 Uiso 0.474(9) 1 calc R U P D 1
C50 C 0.0492(6) 0.9343(10) 0.1763(8) 0.125(4) Uani 0.474(9) 1 d . U P D 1
H50A H 0.052940 0.894789 0.208104 0.187 Uiso 0.474(9) 1 calc R U P D 1
H50B H 0.023595 0.968807 0.188305 0.187 Uiso 0.474(9) 1 calc R U P D 1
H50C H 0.078576 0.963299 0.172483 0.187 Uiso 0.474(9) 1 calc R U P D 1
C48' C 0.0489(5) 0.9858(8) 0.0925(8) 0.124(4) Uani 0.526(9) 1 d . U P D 2
H48D H 0.062641 1.010062 0.129366 0.186 Uiso 0.526(9) 1 calc R U P D 2
H48E H 0.019897 1.012547 0.080907 0.186 Uiso 0.526(9) 1 calc R U P D 2
H48F H 0.071413 0.988300 0.058061 0.186 Uiso 0.526(9) 1 calc R U P D 2
C49' C -0.0036(4) 0.8746(9) 0.0581(8) 0.135(4) Uani 0.526(9) 1 d . U P D 2
H49D H -0.015763 0.823058 0.065377 0.203 Uiso 0.526(9) 1 calc R U P D 2
H49E H 0.009830 0.877546 0.016190 0.203 Uiso 0.526(9) 1 calc R U P D 2
H49F H -0.029418 0.911470 0.061867 0.203 Uiso 0.526(9) 1 calc R U P D 2
C50' C 0.0239(6) 0.8912(11) 0.1732(7) 0.138(4) Uani 0.526(9) 1 d . U P D 2
H50D H 0.052334 0.896849 0.198623 0.207 Uiso 0.526(9) 1 calc R U P D 2
H50E H 0.008919 0.842128 0.182463 0.207 Uiso 0.526(9) 1 calc R U P D 2
H50F H 0.001927 0.932657 0.182591 0.207 Uiso 0.526(9) 1 calc R U P D 2
C51 C 0.11106(16) 0.6279(2) 0.08404(17) 0.0633(11) Uani 1 1 d . . . . .
H51A H 0.080262 0.610217 0.067960 0.076 Uiso 1 1 calc R U . . .
H51B H 0.136424 0.602308 0.060348 0.076 Uiso 1 1 calc R U . . .
O1 O 0.20041(9) 0.61353(14) 0.23607(11) 0.0516(6) Uani 1 1 d . . . . .
O2 O 0.20881(9) 0.79416(15) 0.33128(11) 0.0550(7) Uani 1 1 d . . . . .
O3 O 0.21204(9) 0.86372(14) 0.20012(11) 0.0543(7) Uani 1 1 d . . . . .
O4 O 0.19870(9) 0.70262(14) 0.05172(10) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.11527(11) 0.61103(17) 0.14983(11) 0.0719(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C9 1.914(4) . ?
Br2A C46A 1.933(8) . ?
C46A C45 1.477(6) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
Br2B C46B 1.90(2) . ?
C46B C45 1.50(2) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
Br2C C46C 1.90(2) . ?
C46C C45 1.50(2) . ?
C46C H46E 0.9700 . ?
C46C H46F 0.9700 . ?
C1 O5 1.411(5) . ?
C1 C2 1.516(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.376(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 C10 1.532(6) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 C14 1.529(5) . ?
C7 O1 1.389(4) . ?
C8 O1 1.425(4) . ?
C8 C9 1.489(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12' 1.476(19) . ?
C10 C13' 1.491(15) . ?
C10 C11 1.495(11) . ?
C10 C12 1.519(11) . ?
C10 C11' 1.587(15) . ?
C10 C13 1.596(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.370(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.384(5) . ?
C16 O2 1.390(4) . ?
C17 C18 1.391(5) . ?
C17 C25 1.522(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C21 1.536(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(18) . ?
C21 C23' 1.399(12) . ?
C21 C24' 1.570(12) . ?
C21 C22' 1.586(13) . ?
C21 C24 1.614(15) . ?
C21 C23 1.637(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 C28 1.520(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O2 1.439(4) . ?
C26 C27 1.485(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O3 1.447(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.393(5) . ?
C28 C29 1.394(5) . ?
C29 O3 1.391(4) . ?
C29 C30 1.400(5) . ?
C30 C31 1.384(5) . ?
C30 C38 1.512(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(5) . ?
C32 C34 1.529(5) . ?
C33 H33 0.9300 . ?
C34 C36 1.525(6) . ?
C34 C37 1.531(6) . ?
C34 C35 1.539(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.502(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.385(5) . ?
C39 C44 1.390(5) . ?
C40 C41 1.367(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(6) . ?
C41 C47 1.529(6) . ?
C42 C43 1.387(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(5) . ?
C43 C51 1.497(6) . ?
C44 O4 1.394(4) . ?
C45 O4 1.424(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C50' 1.407(15) . ?
C47 C48 1.433(17) . ?
C47 C49' 1.576(13) . ?
C47 C49 1.604(15) . ?
C47 C50 1.628(17) . ?
C47 C48' 1.653(15) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51 O5 1.422(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 C46A Br2A 112.5(5) . . ?
C45 C46A H46A 109.1 . . ?
Br2A C46A H46A 109.1 . . ?
C45 C46A H46B 109.1 . . ?
Br2A C46A H46B 109.1 . . ?
H46A C46A H46B 107.8 . . ?
C45 C46B Br2B 99.6(14) . . ?
C45 C46B H46C 111.9 . . ?
Br2B C46B H46C 111.9 . . ?
C45 C46B H46D 111.9 . . ?
Br2B C46B H46D 111.9 . . ?
H46C C46B H46D 109.6 . . ?
C45 C46C Br2C 118.1(19) . . ?
C45 C46C H46E 107.8 . . ?
Br2C C46C H46E 107.8 . . ?
C45 C46C H46F 107.8 . . ?
Br2C C46C H46F 107.8 . . ?
H46E C46C H46F 107.1 . . ?
O5 C1 C2 106.9(3) . . ?
O5 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O5 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C10 121.0(3) . . ?
C3 C4 C10 122.5(4) . . ?
C4 C5 C6 124.0(3) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 C14 116.9(3) . . ?
C7 C6 C14 126.0(3) . . ?
C2 C7 O1 119.1(3) . . ?
C2 C7 C6 120.9(3) . . ?
O1 C7 C6 119.8(3) . . ?
O1 C8 C9 106.3(3) . . ?
O1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 Br1 110.6(3) . . ?
C8 C9 H9A 109.5 . . ?
Br1 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
Br1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C12' C10 C13' 111.8(12) . . ?
C11 C10 C12 115.7(8) . . ?
C12' C10 C4 109.8(7) . . ?
C13' C10 C4 114.7(7) . . ?
C11 C10 C4 111.4(6) . . ?
C12 C10 C4 112.3(5) . . ?
C12' C10 C11' 108.2(11) . . ?
C13' C10 C11' 105.9(11) . . ?
C4 C10 C11' 106.0(6) . . ?
C11 C10 C13 107.9(7) . . ?
C12 C10 C13 101.9(7) . . ?
C4 C10 C13 106.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12' H12D 109.5 . . ?
C10 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10 C13' H13D 109.5 . . ?
C10 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C10 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15 C14 C6 119.5(3) . . ?
C15 C14 H14A 107.4 . . ?
C6 C14 H14A 107.4 . . ?
C15 C14 H14B 107.4 . . ?
C6 C14 H14B 107.4 . . ?
H14A C14 H14B 107.0 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 C14 119.3(4) . . ?
C16 C15 C14 122.2(4) . . ?
C17 C16 O2 117.8(3) . . ?
C17 C16 C15 120.7(4) . . ?
O2 C16 C15 121.0(3) . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C25 121.2(4) . . ?
C18 C17 C25 120.7(3) . . ?
C19 C18 C17 123.1(4) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C18 C19 C20 116.2(4) . . ?
C18 C19 C21 121.8(4) . . ?
C20 C19 C21 122.1(4) . . ?
C15 C20 C19 123.4(4) . . ?
C15 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C19 114.9(10) . . ?
C23' C21 C19 111.0(7) . . ?
C23' C21 C24' 112.9(10) . . ?
C19 C21 C24' 110.5(5) . . ?
C23' C21 C22' 113.7(11) . . ?
C19 C21 C22' 109.9(7) . . ?
C24' C21 C22' 98.2(8) . . ?
C22 C21 C24 109.6(13) . . ?
C19 C21 C24 110.9(7) . . ?
C22 C21 C23 111.7(13) . . ?
C19 C21 C23 106.9(9) . . ?
C24 C21 C23 102.1(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21 C23' H23D 109.5 . . ?
C21 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21 C24' H24D 109.5 . . ?
C21 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C21 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C28 C25 C17 112.1(3) . . ?
C28 C25 H25A 109.2 . . ?
C17 C25 H25A 109.2 . . ?
C28 C25 H25B 109.2 . . ?
C17 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O2 C26 C27 116.6(3) . . ?
O2 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
O2 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
O3 C27 C26 112.8(3) . . ?
O3 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
O3 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C33 C28 C29 118.1(3) . . ?
C33 C28 C25 120.4(3) . . ?
C29 C28 C25 121.5(3) . . ?
O3 C29 C28 118.4(3) . . ?
O3 C29 C30 120.2(3) . . ?
C28 C29 C30 121.4(3) . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C38 119.4(3) . . ?
C29 C30 C38 122.7(3) . . ?
C30 C31 C32 123.7(3) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C33 116.3(4) . . ?
C31 C32 C34 121.0(4) . . ?
C33 C32 C34 122.7(4) . . ?
C28 C33 C32 122.8(4) . . ?
C28 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C36 C34 C32 108.8(4) . . ?
C36 C34 C37 109.5(4) . . ?
C32 C34 C37 112.0(4) . . ?
C36 C34 C35 107.8(4) . . ?
C32 C34 C35 111.1(3) . . ?
C37 C34 C35 107.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C30 119.7(3) . . ?
C39 C38 H38A 107.4 . . ?
C30 C38 H38A 107.4 . . ?
C39 C38 H38B 107.4 . . ?
C30 C38 H38B 107.4 . . ?
H38A C38 H38B 106.9 . . ?
C40 C39 C44 117.0(4) . . ?
C40 C39 C38 119.5(4) . . ?
C44 C39 C38 123.5(4) . . ?
C41 C40 C39 124.1(4) . . ?
C41 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C40 C41 C42 116.6(4) . . ?
C40 C41 C47 121.5(5) . . ?
C42 C41 C47 121.8(5) . . ?
C41 C42 C43 122.4(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C51 121.1(4) . . ?
C42 C43 C51 120.4(4) . . ?
C43 C44 C39 121.5(4) . . ?
C43 C44 O4 118.9(4) . . ?
C39 C44 O4 119.5(3) . . ?
O4 C45 C46A 109.5(7) . . ?
O4 C45 C46C 96(6) . . ?
O4 C45 C46B 113(10) . . ?
O4 C45 H45A 109.8 . . ?
C46A C45 H45A 109.8 . . ?
O4 C45 H45B 109.8 . . ?
C46A C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C50' C47 C41 112.4(7) . . ?
C48 C47 C41 110.3(8) . . ?
C50' C47 C49' 118.1(10) . . ?
C41 C47 C49' 107.0(6) . . ?
C48 C47 C49 116.8(10) . . ?
C41 C47 C49 110.9(6) . . ?
C48 C47 C50 109.2(11) . . ?
C41 C47 C50 105.2(6) . . ?
C49 C47 C50 103.5(9) . . ?
C50' C47 C48' 106.3(10) . . ?
C41 C47 C48' 110.2(6) . . ?
C49' C47 C48' 102.2(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
O5 C51 C43 106.4(3) . . ?
O5 C51 H51A 110.4 . . ?
C43 C51 H51A 110.4 . . ?
O5 C51 H51B 110.4 . . ?
C43 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C7 O1 C8 115.1(3) . . ?
C16 O2 C26 120.4(3) . . ?
C29 O3 C27 112.8(3) . . ?
C44 O4 C45 113.4(3) . . ?
C1 O5 C51 115.0(3) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.050





#========================================================================= 
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1838087'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H60 O5'
_chemical_formula_sum            'C47 H60 O5'
_chemical_formula_weight         704.95

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                   32.262(4)
_cell_length_b                   14.764(2)
_cell_length_c                   19.644(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.967(4)
_cell_angle_gamma                90
_cell_volume                     8483(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39230
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9717
_reflns_number_gt                7037
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0841P)²+222.1929P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9717
_refine_ls_number_parameters     515
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.1678
_refine_ls_wR_factor_ref         0.4145
_refine_ls_wR_factor_gt          0.3999
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1993(2) 0.5109(6) 0.1054(3) 0.0346(18) Uani 1 1 d . . . . .
H1A H 0.1885 0.5387 0.0562 0.041 Uiso 1 1 calc R U . . .
H1B H 0.2324 0.5137 0.1284 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1810(2) 0.5637(5) 0.1531(3) 0.0283(15) Uani 1 1 d . . . . .
C3 C 0.1925(2) 0.5367(5) 0.2272(3) 0.0255(14) Uani 1 1 d . . . . .
C4 C 0.1803(2) 0.5908(5) 0.2743(3) 0.0234(13) Uani 1 1 d . . . . .
C5 C 0.1556(2) 0.6694(5) 0.2452(4) 0.0263(14) Uani 1 1 d . . . . .
H5 H 0.1473 0.7052 0.2764 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1427(2) 0.6970(5) 0.1710(4) 0.0289(15) Uani 1 1 d . . . . .
C7 C 0.1559(2) 0.6400(5) 0.1261(3) 0.0277(14) Uani 1 1 d . . . . .
H7 H 0.1471 0.6553 0.0760 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1166(2) 0.7865(6) 0.1438(4) 0.0346(16) Uani 1 1 d . . . . .
C9 C 0.0728(3) 0.7841(8) 0.1567(6) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.0808 0.7817 0.2096 0.088 Uiso 1 1 calc R U . . .
H9B H 0.0552 0.7316 0.1327 0.088 Uiso 1 1 calc R U . . .
H9C H 0.0552 0.8377 0.1358 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1029(3) 0.8003(7) 0.0601(4) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.0857 0.8554 0.0439 0.075 Uiso 1 1 calc R U . . .
H10B H 0.0845 0.7502 0.0325 0.075 Uiso 1 1 calc R U . . .
H10C H 0.1299 0.8040 0.0511 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1473(3) 0.8649(6) 0.1871(5) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.1750 0.8641 0.1800 0.076 Uiso 1 1 calc R U . . .
H11B H 0.1546 0.8587 0.2396 0.076 Uiso 1 1 calc R U . . .
H11C H 0.1316 0.9212 0.1690 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1955(2) 0.5684(5) 0.3573(3) 0.0263(14) Uani 1 1 d . . . . .
H12A H 0.2247 0.5371 0.3755 0.032 Uiso 1 1 calc R U . . .
H12B H 0.2003 0.6246 0.3852 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1619(2) 0.5100(4) 0.3740(3) 0.0214(13) Uani 1 1 d . . . . .
C14 C 0.1652(2) 0.4174(4) 0.3773(3) 0.0198(12) Uani 1 1 d . . . . .
C15 C 0.1353(2) 0.3630(4) 0.3947(3) 0.0214(13) Uani 1 1 d . . . . .
C16 C 0.1014(2) 0.4076(4) 0.4084(3) 0.0221(13) Uani 1 1 d . . . . .
H16 H 0.0813 0.3730 0.4205 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0963(2) 0.5018(4) 0.4049(3) 0.0235(13) Uani 1 1 d . . . . .
C18 C 0.1269(2) 0.5510(4) 0.3879(3) 0.0229(13) Uani 1 1 d . . . . .
H18 H 0.1244 0.6138 0.3855 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0583(2) 0.5452(4) 0.4210(4) 0.0267(14) Uani 1 1 d . . . . .
C20 C 0.0118(3) 0.5097(7) 0.3651(5) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.0083 0.5208 0.3148 0.071 Uiso 1 1 calc R U . . .
H20B H -0.0120 0.5402 0.3731 0.071 Uiso 1 1 calc R U . . .
H20C H 0.0100 0.4458 0.3724 0.071 Uiso 1 1 calc R U . . .
C21 C 0.0647(3) 0.5214(6) 0.5005(4) 0.0396(18) Uani 1 1 d . . . . .
H21A H 0.0606 0.4574 0.5038 0.059 Uiso 1 1 calc R U . . .
H21B H 0.0425 0.5535 0.5119 0.059 Uiso 1 1 calc R U . . .
H21C H 0.0949 0.5382 0.5356 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0589(3) 0.6488(5) 0.4153(6) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.0872 0.6717 0.4526 0.074 Uiso 1 1 calc R U . . .
H22B H 0.0339 0.6737 0.4234 0.074 Uiso 1 1 calc R U . . .
H22C H 0.0560 0.6657 0.3662 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2363(2) 0.3323(5) 0.4137(4) 0.0320(16) Uani 1 1 d . . . . .
H23A H 0.2307 0.3201 0.4576 0.038 Uiso 1 1 calc R U . . .
H23B H 0.2629 0.3712 0.4286 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2447(2) 0.2455(6) 0.3824(4) 0.0382(19) Uani 1 1 d . . . . .
H24A H 0.2442 0.2574 0.3335 0.046 Uiso 1 1 calc R U . . .
H24B H 0.2749 0.2234 0.4149 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1382(2) 0.2600(4) 0.3971(3) 0.0243(13) Uani 1 1 d . . . . .
H25A H 0.1148 0.2364 0.4109 0.029 Uiso 1 1 calc R U . . .
H25B H 0.1677 0.2421 0.4358 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1324(2) 0.2175(4) 0.3228(3) 0.0235(13) Uani 1 1 d . . . . .
C27 C 0.1696(2) 0.1808(5) 0.3128(4) 0.0264(14) Uani 1 1 d . . . . .
C28 C 0.1634(2) 0.1457(5) 0.2435(4) 0.0264(14) Uani 1 1 d . . . . .
C29 C 0.1195(2) 0.1444(5) 0.1869(4) 0.0276(14) Uani 1 1 d . . . . .
H29 H 0.1153 0.1213 0.1404 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0811(2) 0.1757(5) 0.1954(4) 0.0267(14) Uani 1 1 d . . . . .
C31 C 0.0891(2) 0.2144(4) 0.2643(4) 0.0235(13) Uani 1 1 d . . . . .
H31 H 0.0646 0.2389 0.2714 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0341(3) 0.1733(7) 0.1282(5) 0.0465(16) Uani 1 1 d . U . . .
C33 C 0.0345(3) 0.2343(8) 0.0659(5) 0.060(2) Uani 1 1 d . U . . .
H33A H 0.0064 0.2269 0.0218 0.090 Uiso 1 1 calc R U . . .
H33B H 0.0597 0.2183 0.0547 0.090 Uiso 1 1 calc R U . . .
H33C H 0.0375 0.2963 0.0821 0.090 Uiso 1 1 calc R U . . .
C34 C 0.0244(4) 0.0761(8) 0.0975(6) 0.066(2) Uani 1 1 d . U . . .
H34A H 0.0232 0.0364 0.1353 0.099 Uiso 1 1 calc R U . . .
H34B H 0.0484 0.0566 0.0839 0.099 Uiso 1 1 calc R U . . .
H34C H -0.0043 0.0744 0.0540 0.099 Uiso 1 1 calc R U . . .
C35 C -0.0040(3) 0.2012(8) 0.1480(5) 0.0551(19) Uani 1 1 d . U . . .
H35A H -0.0003 0.2637 0.1628 0.083 Uiso 1 1 calc R U . . .
H35B H -0.0034 0.1645 0.1888 0.083 Uiso 1 1 calc R U . . .
H35C H -0.0327 0.1931 0.1052 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2025(2) 0.1094(5) 0.2274(4) 0.0329(17) Uani 1 1 d . . . . .
H36A H 0.2023 0.0437 0.2284 0.039 Uiso 1 1 calc R U . . .
H36B H 0.2314 0.1302 0.2658 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1973(2) 0.1422(5) 0.1503(4) 0.0321(17) Uani 1 1 d . . . . .
C38 C 0.2074(2) 0.2322(5) 0.1435(4) 0.0314(16) Uani 1 1 d . . . . .
C39 C 0.1993(2) 0.2679(6) 0.0721(4) 0.0327(17) Uani 1 1 d . . . . .
C40 C 0.1798(2) 0.2132(6) 0.0097(4) 0.0346(17) Uani 1 1 d . . . . .
H40 H 0.1740 0.2374 -0.0372 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1683(2) 0.1218(5) 0.0142(4) 0.0329(16) Uani 1 1 d . . . . .
C42 C 0.1784(3) 0.0891(5) 0.0862(4) 0.0339(17) Uani 1 1 d . . . . .
H42 H 0.1721 0.0286 0.0914 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2111(2) 0.3640(6) 0.0682(4) 0.0366(18) Uani 1 1 d . . . . .
H43A H 0.2436 0.3734 0.0977 0.044 Uiso 1 1 calc R U . . .
H43B H 0.2037 0.3806 0.0166 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1442(3) 0.0669(5) -0.0560(4) 0.0355(17) Uani 1 1 d . . . . .
C45 C 0.1725(7) -0.0129(10) -0.0425(10) 0.048(5) Uani 0.514(11) 1 d . . P A 1
H45A H 0.2032 0.0048 -0.0317 0.073 Uiso 0.514(11) 1 calc R U P A 1
H45B H 0.1608 -0.0508 -0.0863 0.073 Uiso 0.514(11) 1 calc R U P A 1
H45C H 0.1721 -0.0457 -0.0006 0.073 Uiso 0.514(11) 1 calc R U P A 1
C46 C 0.0987(6) 0.0505(15) -0.0566(9) 0.054(5) Uani 0.514(11) 1 d . . P A 1
H46A H 0.0823 0.0066 -0.0945 0.081 Uiso 0.514(11) 1 calc R U P A 1
H46B H 0.0817 0.1062 -0.0672 0.081 Uiso 0.514(11) 1 calc R U P A 1
H46C H 0.1025 0.0281 -0.0084 0.081 Uiso 0.514(11) 1 calc R U P A 1
C47 C 0.1425(6) 0.1204(10) -0.1235(7) 0.038(4) Uani 0.514(11) 1 d . . P A 1
H47A H 0.1730 0.1298 -0.1188 0.057 Uiso 0.514(11) 1 calc R U P A 1
H47B H 0.1281 0.1779 -0.1254 0.057 Uiso 0.514(11) 1 calc R U P A 1
H47C H 0.1252 0.0872 -0.1687 0.057 Uiso 0.514(11) 1 calc R U P A 1
C45' C 0.1738(5) 0.0409(9) -0.0993(9) 0.033(4) Uani 0.486(11) 1 d . . P A 2
H45D H 0.1862 0.0949 -0.1107 0.050 Uiso 0.486(11) 1 calc R U P A 2
H45E H 0.1550 0.0102 -0.1451 0.050 Uiso 0.486(11) 1 calc R U P A 2
H45F H 0.1984 0.0018 -0.0685 0.050 Uiso 0.486(11) 1 calc R U P A 2
C46' C 0.1263(5) -0.0365(9) -0.0491(8) 0.032(3) Uani 0.486(11) 1 d . . P A 2
H46D H 0.1513 -0.0708 -0.0133 0.047 Uiso 0.486(11) 1 calc R U P A 2
H46E H 0.1151 -0.0657 -0.0972 0.047 Uiso 0.486(11) 1 calc R U P A 2
H46F H 0.1022 -0.0328 -0.0328 0.047 Uiso 0.486(11) 1 calc R U P A 2
C47' C 0.0991(6) 0.1091(12) -0.1161(9) 0.046(5) Uani 0.486(11) 1 d . . P A 2
H47D H 0.0805 0.1304 -0.0920 0.069 Uiso 0.486(11) 1 calc R U P A 2
H47E H 0.0826 0.0640 -0.1527 0.069 Uiso 0.486(11) 1 calc R U P A 2
H47F H 0.1065 0.1588 -0.1404 0.069 Uiso 0.486(11) 1 calc R U P A 2
O1 O 0.18530(16) 0.4189(4) 0.0972(2) 0.0308(11) Uani 1 1 d . . . . .
O2 O 0.21818(16) 0.4597(3) 0.2528(2) 0.0301(11) Uani 1 1 d . . . . .
H2 H 0.2130 0.4373 0.2866 0.045 Uiso 1 1 calc R U . . .
O3 O 0.19694(15) 0.3763(3) 0.3565(2) 0.0262(10) Uani 1 1 d . . . . .
O4 O 0.21201(16) 0.1763(4) 0.3746(3) 0.0320(12) Uani 1 1 d . . . . .
O5 O 0.22530(18) 0.2849(4) 0.2067(3) 0.0376(13) Uani 1 1 d . . . . .
H5A H 0.2186 0.3381 0.1953 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.419(9) . ?
C1 C2 1.517(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.358(10) . ?
C2 C3 1.400(8) . ?
C3 O2 1.371(9) . ?
C3 C4 1.398(9) . ?
C4 C5 1.387(10) . ?
C4 C12 1.529(8) . ?
C5 C6 1.397(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(10) . ?
C6 C8 1.536(11) . ?
C7 H7 0.9300 . ?
C8 C10 1.527(10) . ?
C8 C11 1.527(11) . ?
C8 C9 1.536(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.527(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.371(9) . ?
C13 C18 1.403(8) . ?
C14 O3 1.390(7) . ?
C14 C15 1.404(9) . ?
C15 C16 1.398(8) . ?
C15 C25 1.523(9) . ?
C16 C17 1.399(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(9) . ?
C17 C19 1.529(9) . ?
C18 H18 0.9300 . ?
C19 C21 1.528(10) . ?
C19 C20 1.529(10) . ?
C19 C22 1.534(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O3 1.447(7) . ?
C23 C24 1.495(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O4 1.429(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.526(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.385(9) . ?
C26 C27 1.403(9) . ?
C27 C28 1.390(9) . ?
C27 O4 1.397(8) . ?
C28 C29 1.383(10) . ?
C28 C36 1.521(8) . ?
C29 C30 1.397(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(9) . ?
C30 C32 1.533(11) . ?
C31 H31 0.9300 . ?
C32 C35 1.496(11) . ?
C32 C33 1.523(13) . ?
C32 C34 1.537(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.530(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.388(11) . ?
C37 C38 1.389(11) . ?
C38 O5 1.370(9) . ?
C38 C39 1.414(9) . ?
C39 C40 1.380(11) . ?
C39 C43 1.479(12) . ?
C40 C41 1.411(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(9) . ?
C41 C44 1.503(11) . ?
C42 H42 0.9300 . ?
C43 O1 1.440(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.444(17) . ?
C44 C46 1.483(19) . ?
C44 C47 1.524(14) . ?
C44 C47' 1.565(17) . ?
C44 C45' 1.573(15) . ?
C44 C46' 1.656(16) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
O2 H2 0.8200 . ?
O5 H5A 0.8200 . ?

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 C2 111.9(5) . . ?
O1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C7 C2 C3 119.6(6) . . ?
C7 C2 C1 120.6(6) . . ?
C3 C2 C1 119.6(7) . . ?
O2 C3 C4 121.8(5) . . ?
O2 C3 C2 118.1(6) . . ?
C4 C3 C2 120.0(7) . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C12 119.4(6) . . ?
C3 C4 C12 121.9(6) . . ?
C4 C5 C6 122.7(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 116.3(7) . . ?
C5 C6 C8 119.4(6) . . ?
C7 C6 C8 124.2(6) . . ?
C2 C7 C6 122.7(6) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C10 C8 C11 108.9(7) . . ?
C10 C8 C9 108.2(7) . . ?
C11 C8 C9 110.5(7) . . ?
C10 C8 C6 110.9(6) . . ?
C11 C8 C6 109.1(6) . . ?
C9 C8 C6 109.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 114.5(5) . . ?
C13 C12 H12A 108.6 . . ?
C4 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C4 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 118.4(6) . . ?
C14 C13 C12 121.6(6) . . ?
C18 C13 C12 120.0(6) . . ?
C13 C14 O3 118.3(6) . . ?
C13 C14 C15 122.2(6) . . ?
O3 C14 C15 119.2(6) . . ?
C16 C15 C14 116.9(6) . . ?
C16 C15 C25 120.4(6) . . ?
C14 C15 C25 122.6(5) . . ?
C15 C16 C17 123.0(6) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 117.0(6) . . ?
C18 C17 C19 123.3(6) . . ?
C16 C17 C19 119.7(6) . . ?
C17 C18 C13 122.5(6) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
C21 C19 C17 109.9(5) . . ?
C21 C19 C20 108.8(6) . . ?
C17 C19 C20 109.7(6) . . ?
C21 C19 C22 107.7(6) . . ?
C17 C19 C22 111.5(6) . . ?
C20 C19 C22 109.2(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 108.5(5) . . ?
O3 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O4 C24 C23 113.8(6) . . ?
O4 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
O4 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C15 C25 C26 113.6(5) . . ?
C15 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C15 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C31 C26 C27 119.7(6) . . ?
C31 C26 C25 118.7(5) . . ?
C27 C26 C25 121.6(6) . . ?
C28 C27 O4 121.0(5) . . ?
C28 C27 C26 120.2(6) . . ?
O4 C27 C26 118.7(6) . . ?
C29 C28 C27 117.9(6) . . ?
C29 C28 C36 119.0(6) . . ?
C27 C28 C36 123.1(6) . . ?
C28 C29 C30 123.9(6) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C31 C30 C29 116.4(6) . . ?
C31 C30 C32 123.8(6) . . ?
C29 C30 C32 119.6(6) . . ?
C26 C31 C30 121.8(6) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C35 C32 C33 109.4(8) . . ?
C35 C32 C30 113.1(7) . . ?
C33 C32 C30 109.8(7) . . ?
C35 C32 C34 107.8(8) . . ?
C33 C32 C34 107.9(8) . . ?
C30 C32 C34 108.8(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 109.9(5) . . ?
C28 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C28 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C42 C37 C38 118.9(6) . . ?
C42 C37 C36 122.9(7) . . ?
C38 C37 C36 117.9(7) . . ?
O5 C38 C37 118.8(6) . . ?
O5 C38 C39 121.2(7) . . ?
C37 C38 C39 120.0(7) . . ?
C40 C39 C38 119.2(7) . . ?
C40 C39 C43 123.1(6) . . ?
C38 C39 C43 117.7(7) . . ?
C39 C40 C41 122.4(6) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C42 C41 C40 116.1(7) . . ?
C42 C41 C44 123.4(7) . . ?
C40 C41 C44 120.4(6) . . ?
C37 C42 C41 123.3(7) . . ?
C37 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
O1 C43 C39 108.4(5) . . ?
O1 C43 H43A 110.0 . . ?
C39 C43 H43A 110.0 . . ?
O1 C43 H43B 110.0 . . ?
C39 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C45 C44 C46 114.5(12) . . ?
C45 C44 C41 103.2(9) . . ?
C46 C44 C41 102.9(8) . . ?
C45 C44 C47 111.7(10) . . ?
C46 C44 C47 113.9(11) . . ?
C41 C44 C47 109.4(8) . . ?
C41 C44 C47' 115.7(8) . . ?
C41 C44 C45' 115.4(8) . . ?
C47' C44 C45' 105.8(10) . . ?
C41 C44 C46' 119.1(7) . . ?
C47' C44 C46' 100.6(10) . . ?
C45' C44 C46' 97.6(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C45' H45D 109.5 . . ?
C44 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C44 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C44 C46' H46D 109.5 . . ?
C44 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C44 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C44 C47' H47D 109.5 . . ?
C44 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C44 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C1 O1 C43 112.0(5) . . ?
C3 O2 H2 109.5 . . ?
C14 O3 C23 118.7(5) . . ?
C27 O4 C24 117.8(5) . . ?
C38 O5 H5A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.82 1.89 2.705(6) 173.5 .
O5 H5A O1 0.82 2.13 2.805(7) 139.2 .
O5 H5A O2 0.82 2.12 2.776(8) 136.4 .

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.105

