# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sllm
_database_code_depnum_ccdc_archive 'CCDC 1460793'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        S8a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Br O5'
_chemical_formula_sum            'C24 H27 Br O5'
_chemical_formula_weight         475.37

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.882(3)
_cell_length_b                   6.1817(15)
_cell_length_c                   15.840(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.485(4)
_cell_angle_gamma                90.00
_cell_volume                     1103.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    4287
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8155
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4165
_reflns_number_gt                3791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration unk
_refine_ls_abs_structure_Flack   0.031(8)
_refine_ls_number_reflns         4165
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.50363(3) 1.09477(8) 0.37545(2) 0.05864(12) Uani 1 1 d . . .
O1 O 0.02199(17) 0.3406(4) 0.69338(13) 0.0450(5) Uani 1 1 d . . .
O2 O 0.08766(14) 0.4972(3) 0.82692(10) 0.0277(4) Uani 1 1 d . . .
O3 O 0.1941(2) 0.6654(3) 0.63614(13) 0.0475(5) Uani 1 1 d . . .
O4 O 0.16689(17) 0.4103(3) 0.53320(11) 0.0387(4) Uani 1 1 d . . .
O5 O 0.23353(18) 0.1702(3) 0.97843(13) 0.0441(5) Uani 1 1 d . . .
C1 C 0.1000(2) 0.3956(4) 0.75719(16) 0.0284(5) Uani 1 1 d . . .
C2 C 0.2297(2) 0.3573(4) 0.77008(15) 0.0267(5) Uani 1 1 d . . .
H2A H 0.2734 0.4929 0.7923 0.032 Uiso 1 1 calc R . .
C3 C 0.2454(2) 0.3030(4) 0.68096(16) 0.0330(6) Uani 1 1 d . . .
H3A H 0.3297 0.2787 0.6889 0.040 Uiso 1 1 calc R . .
H3B H 0.2021 0.1698 0.6574 0.040 Uiso 1 1 calc R . .
C4 C 0.2003(2) 0.4825(5) 0.61710(17) 0.0337(6) Uani 1 1 d . . .
C5 C -0.0310(2) 0.5363(4) 0.83553(17) 0.0317(6) Uani 1 1 d . . .
C6 C -0.0900(3) 0.3229(5) 0.8367(2) 0.0457(7) Uani 1 1 d . . .
H6A H -0.0406 0.2353 0.8852 0.069 Uiso 1 1 calc R . .
H6B H -0.1012 0.2488 0.7807 0.069 Uiso 1 1 calc R . .
H6C H -0.1665 0.3463 0.8451 0.069 Uiso 1 1 calc R . .
C7 C -0.1024(3) 0.6817(5) 0.7618(2) 0.0431(7) Uani 1 1 d . . .
H7A H -0.0606 0.8174 0.7639 0.065 Uiso 1 1 calc R . .
H7B H -0.1791 0.7096 0.7692 0.065 Uiso 1 1 calc R . .
H7C H -0.1137 0.6120 0.7049 0.065 Uiso 1 1 calc R . .
C8 C 0.0000(3) 0.6461(5) 0.92406(18) 0.0424(7) Uani 1 1 d . . .
H8A H 0.0459 0.5483 0.9700 0.064 Uiso 1 1 calc R . .
H8B H -0.0722 0.6864 0.9363 0.064 Uiso 1 1 calc R . .
H8C H 0.0464 0.7748 0.9233 0.064 Uiso 1 1 calc R . .
C9 C 0.1193(2) 0.5718(6) 0.46451(16) 0.0430(6) Uani 1 1 d . . .
H9A H 0.0681 0.6712 0.4839 0.052 Uiso 1 1 calc R . .
H9B H 0.0704 0.4999 0.4101 0.052 Uiso 1 1 calc R . .
C10 C 0.2149(2) 0.6977(5) 0.44462(17) 0.0368(6) Uani 1 1 d . . .
C11 C 0.2427(3) 0.9043(5) 0.47626(18) 0.0411(6) Uani 1 1 d . . .
H11A H 0.2009 0.9667 0.5116 0.049 Uiso 1 1 calc R . .
C12 C 0.3294(2) 1.0212(5) 0.45768(18) 0.0410(7) Uani 1 1 d . . .
H12A H 0.3486 1.1616 0.4805 0.049 Uiso 1 1 calc R . .
C13 C 0.3878(2) 0.9281(5) 0.40484(18) 0.0401(6) Uani 1 1 d . . .
C14 C 0.3645(3) 0.7241(5) 0.37307(18) 0.0417(6) Uani 1 1 d . . .
H14A H 0.4069 0.6631 0.3380 0.050 Uiso 1 1 calc R . .
C15 C 0.2774(2) 0.6075(6) 0.39312(16) 0.0416(6) Uani 1 1 d . . .
H15A H 0.2603 0.4656 0.3716 0.050 Uiso 1 1 calc R . .
C16 C 0.2780(2) 0.1791(4) 0.84083(16) 0.0277(5) Uani 1 1 d . . .
C17 C 0.2741(2) 0.2646(4) 0.93013(16) 0.0325(6) Uani 1 1 d . . .
H17A H 0.3064 0.4024 0.9480 0.039 Uiso 1 1 calc R . .
C18 C 0.2031(2) -0.0238(4) 0.81922(19) 0.0371(6) Uani 1 1 d . . .
H18A H 0.2359 -0.1317 0.8648 0.056 Uiso 1 1 calc R . .
H18B H 0.2029 -0.0796 0.7619 0.056 Uiso 1 1 calc R . .
H18C H 0.1225 0.0099 0.8170 0.056 Uiso 1 1 calc R . .
C19 C 0.4087(2) 0.1374(4) 0.85246(15) 0.0289(5) Uani 1 1 d . . .
C20 C 0.4924(2) 0.2973(5) 0.88578(19) 0.0399(7) Uani 1 1 d . . .
H20A H 0.4688 0.4331 0.9009 0.048 Uiso 1 1 calc R . .
C21 C 0.6102(3) 0.2582(6) 0.8968(2) 0.0463(7) Uani 1 1 d . . .
H21A H 0.6664 0.3681 0.9194 0.056 Uiso 1 1 calc R . .
C22 C 0.6464(2) 0.0640(5) 0.87551(18) 0.0422(7) Uani 1 1 d . . .
H22A H 0.7273 0.0377 0.8844 0.051 Uiso 1 1 calc R . .
C23 C 0.5639(3) -0.0933(5) 0.8409(2) 0.0432(7) Uani 1 1 d . . .
H23A H 0.5876 -0.2275 0.8244 0.052 Uiso 1 1 calc R . .
C24 C 0.4472(2) -0.0560(5) 0.83024(18) 0.0372(6) Uani 1 1 d . . .
H24A H 0.3917 -0.1665 0.8070 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C13 1.892(3) . ?
O1 C1 1.184(3) . ?
O2 C1 1.319(3) . ?
O2 C5 1.478(3) . ?
O3 C4 1.179(3) . ?
O4 C4 1.337(3) . ?
O4 C9 1.453(3) . ?
O5 C17 1.180(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.519(3) . ?
C2 C16 1.546(3) . ?
C2 H2A 0.9900 . ?
C3 C4 1.483(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C5 C8 1.495(4) . ?
C5 C6 1.497(4) . ?
C5 C7 1.505(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.491(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.373(4) . ?
C10 C15 1.382(4) . ?
C11 C12 1.365(4) . ?
C11 H11A 0.9400 . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9400 . ?
C13 C14 1.353(4) . ?
C14 C15 1.379(4) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 C18 1.512(3) . ?
C16 C17 1.524(3) . ?
C16 C19 1.527(3) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C24 1.366(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.376(4) . ?
C20 H20A 0.9400 . ?
C21 C22 1.354(5) . ?
C21 H21A 0.9400 . ?
C22 C23 1.367(4) . ?
C22 H22A 0.9400 . ?
C23 C24 1.362(4) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?

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 O2 C5 121.18(18) . . ?
C4 O4 C9 116.0(2) . . ?
O1 C1 O2 125.9(2) . . ?
O1 C1 C2 124.1(2) . . ?
O2 C1 C2 110.0(2) . . ?
C1 C2 C3 109.3(2) . . ?
C1 C2 C16 109.8(2) . . ?
C3 C2 C16 112.9(2) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C16 C2 H2A 108.3 . . ?
C4 C3 C2 110.1(2) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 O4 123.5(3) . . ?
O3 C4 C3 125.6(3) . . ?
O4 C4 C3 110.9(2) . . ?
O2 C5 C8 101.67(19) . . ?
O2 C5 C6 108.8(2) . . ?
C8 C5 C6 111.4(2) . . ?
O2 C5 C7 110.3(2) . . ?
C8 C5 C7 111.5(2) . . ?
C6 C5 C7 112.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 112.0(2) . . ?
O4 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O4 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C9 121.3(3) . . ?
C15 C10 C9 120.1(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 120.9 . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 Br1 119.7(2) . . ?
C12 C13 Br1 118.0(2) . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
C18 C16 C17 108.0(2) . . ?
C18 C16 C19 113.0(2) . . ?
C17 C16 C19 106.0(2) . . ?
C18 C16 C2 111.7(2) . . ?
C17 C16 C2 108.18(19) . . ?
C19 C16 C2 109.69(19) . . ?
O5 C17 C16 124.6(2) . . ?
O5 C17 H17A 117.7 . . ?
C16 C17 H17A 117.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.7(2) . . ?
C24 C19 C16 121.9(2) . . ?
C20 C19 C16 120.4(2) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C19 121.9(3) . . ?
C23 C24 H24A 119.1 . . ?
C19 C24 H24A 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O2 C1 O1 5.8(4) . . . . ?
C5 O2 C1 C2 -174.03(19) . . . . ?
O1 C1 C2 C3 16.8(4) . . . . ?
O2 C1 C2 C3 -163.4(2) . . . . ?
O1 C1 C2 C16 -107.5(3) . . . . ?
O2 C1 C2 C16 72.3(2) . . . . ?
C1 C2 C3 C4 59.0(3) . . . . ?
C16 C2 C3 C4 -178.6(2) . . . . ?
C9 O4 C4 O3 -1.0(4) . . . . ?
C9 O4 C4 C3 179.1(2) . . . . ?
C2 C3 C4 O3 26.0(4) . . . . ?
C2 C3 C4 O4 -154.2(2) . . . . ?
C1 O2 C5 C8 178.2(2) . . . . ?
C1 O2 C5 C6 60.5(3) . . . . ?
C1 O2 C5 C7 -63.4(3) . . . . ?
C4 O4 C9 C10 80.8(3) . . . . ?
O4 C9 C10 C11 -103.1(3) . . . . ?
O4 C9 C10 C15 77.2(3) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C11 C12 C13 Br1 177.6(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
Br1 C13 C14 C15 -178.14(19) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C9 C10 C15 C14 178.8(2) . . . . ?
C1 C2 C16 C18 52.8(3) . . . . ?
C3 C2 C16 C18 -69.4(3) . . . . ?
C1 C2 C16 C17 -66.0(2) . . . . ?
C3 C2 C16 C17 171.8(2) . . . . ?
C1 C2 C16 C19 178.9(2) . . . . ?
C3 C2 C16 C19 56.7(3) . . . . ?
C18 C16 C17 O5 9.7(4) . . . . ?
C19 C16 C17 O5 -111.6(3) . . . . ?
C2 C16 C17 O5 130.8(3) . . . . ?
C18 C16 C19 C24 10.5(3) . . . . ?
C17 C16 C19 C24 128.5(2) . . . . ?
C2 C16 C19 C24 -114.9(2) . . . . ?
C18 C16 C19 C20 -169.9(2) . . . . ?
C17 C16 C19 C20 -51.9(3) . . . . ?
C2 C16 C19 C20 64.7(3) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C16 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C16 C19 C24 C23 -179.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_sll
_database_code_depnum_ccdc_archive 'CCDC 1465210'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Rh-SC-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H44 N3 O4 Rh?? H2 O1'
_chemical_formula_sum            'C43 H44 N3 O5 Rh'
_chemical_formula_weight         785.72

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'
N N 0.0061 0.0033 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.6831(5)
_cell_length_b                   13.3648(5)
_cell_length_c                   25.5629(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4333.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3391
_cell_measurement_theta_min      3.5410
_cell_measurement_theta_max      25.8470

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         14806
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13357
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.99
_reflns_number_total             8035
_reflns_number_gt                7069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1190P)²+16.8910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration unk
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_number_reflns         8035
_refine_ls_number_parameters     478
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.2105
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.50596(4) 0.24392(4) 1.106063(19) 0.02154(18) Uani 1 1 d . . .
O1 O 0.6521(4) 0.2401(5) 1.06311(18) 0.0264(11) Uani 1 1 d . . .
O2 O 0.7591(4) 0.2662(6) 0.9961(2) 0.0418(19) Uani 1 1 d . . .
O3 O 0.6360(5) 0.3871(5) 1.2328(2) 0.0342(14) Uani 1 1 d . . .
O4 O 0.2910(5) 0.0300(4) 1.0638(2) 0.0306(13) Uani 1 1 d . . .
N1 N 0.4397(5) 0.3437(5) 1.0465(2) 0.0214(13) Uani 1 1 d . . .
H1A H 0.3880 0.3093 1.0288 0.026 Uiso 1 1 calc R . .
H1B H 0.4077 0.3964 1.0633 0.026 Uiso 1 1 calc R . .
N2 N 0.5659(6) 0.3545(5) 1.1526(3) 0.0255(15) Uani 1 1 d . . .
N3 N 0.4362(6) 0.1239(5) 1.0693(2) 0.0250(14) Uani 1 1 d . . .
C1 C 0.6691(6) 0.2655(6) 1.0163(3) 0.0259(16) Uani 1 1 d . . .
C2 C 0.5787(7) 0.2991(6) 0.9818(3) 0.0286(18) Uani 1 1 d . . .
H2A H 0.5309 0.2418 0.9755 0.034 Uiso 1 1 calc R . .
H2B H 0.6069 0.3213 0.9476 0.034 Uiso 1 1 calc R . .
C3 C 0.5156(6) 0.3856(5) 1.0069(3) 0.0219(15) Uani 1 1 d . . .
H3A H 0.5666 0.4296 1.0259 0.026 Uiso 1 1 calc R . .
C4 C 0.4626(7) 0.4490(7) 0.9637(3) 0.0329(19) Uani 1 1 d . . .
C5 C 0.5151(9) 0.5317(6) 0.9448(4) 0.042(2) Uani 1 1 d . . .
H5A H 0.5819 0.5493 0.9589 0.051 Uiso 1 1 calc R . .
C6 C 0.4717(10) 0.5889(8) 0.9057(4) 0.058(3) Uani 1 1 d . . .
H6A H 0.5067 0.6471 0.8932 0.070 Uiso 1 1 calc R . .
C7 C 0.3776(10) 0.5604(12) 0.8852(6) 0.079(5) Uani 1 1 d . . .
H7A H 0.3470 0.6016 0.8590 0.095 Uiso 1 1 calc R . .
C8 C 0.3253(11) 0.4782(13) 0.8997(6) 0.087(5) Uani 1 1 d . . .
H8A H 0.2644 0.4559 0.8814 0.104 Uiso 1 1 calc R . .
C9 C 0.3659(9) 0.4258(10) 0.9439(5) 0.063(4) Uani 1 1 d . . .
H9A H 0.3252 0.3743 0.9597 0.076 Uiso 1 1 calc R . .
C11 C 0.5657(6) 0.1562(6) 1.1638(3) 0.0213(16) Uani 1 1 d U . .
C12 C 0.5672(7) 0.0525(6) 1.1667(3) 0.0281(19) Uani 1 1 d . . .
H12A H 0.5360 0.0135 1.1397 0.034 Uiso 1 1 calc R . .
C13 C 0.6140(9) 0.0066(7) 1.2088(4) 0.037(2) Uani 1 1 d . . .
H13A H 0.6113 -0.0642 1.2112 0.045 Uiso 1 1 calc R . .
C14 C 0.6660(8) 0.0606(7) 1.2485(4) 0.037(2) Uani 1 1 d . . .
H14A H 0.7010 0.0267 1.2762 0.045 Uiso 1 1 calc R . .
C15 C 0.6649(8) 0.1633(7) 1.2464(4) 0.040(2) Uani 1 1 d . . .
H15A H 0.6978 0.2011 1.2733 0.048 Uiso 1 1 calc R . .
C16 C 0.6147(8) 0.2131(7) 1.2041(3) 0.031(2) Uani 1 1 d . . .
C17 C 0.6057(8) 0.3152(6) 1.1978(3) 0.0281(19) Uani 1 1 d . . .
C20 C 0.6325(11) 0.7888(8) 1.1045(5) 0.062(3) Uani 1 1 d . . .
H20A H 0.6873 0.7495 1.0869 0.093 Uiso 1 1 calc R . .
H20B H 0.6576 0.8093 1.1391 0.093 Uiso 1 1 calc R . .
H20C H 0.6165 0.8484 1.0836 0.093 Uiso 1 1 calc R . .
C21 C 0.5687(8) 0.4595(6) 1.1604(3) 0.029(2) Uani 1 1 d . . .
C22 C 0.5372(7) 0.5371(6) 1.1280(3) 0.0330(19) Uani 1 1 d . . .
H22A H 0.5033 0.5244 1.0955 0.040 Uiso 1 1 calc R . .
C23 C 0.5571(8) 0.6344(7) 1.1449(4) 0.036(2) Uani 1 1 d . . .
C24 C 0.5974(8) 0.6486(7) 1.1951(4) 0.042(2) Uani 1 1 d . . .
H24A H 0.6043 0.7154 1.2073 0.050 Uiso 1 1 calc R . .
C25 C 0.6279(8) 0.5730(7) 1.2284(4) 0.041(2) Uani 1 1 d . . .
H25A H 0.6562 0.5856 1.2621 0.050 Uiso 1 1 calc R . .
C26 C 0.6144(7) 0.4786(6) 1.2092(4) 0.032(2) Uani 1 1 d . . .
C27 C 0.5322(9) 0.7250(7) 1.1104(4) 0.046(2) Uani 1 1 d . . .
C28 C 0.4994(14) 0.6941(7) 1.0553(4) 0.064(3) Uani 1 1 d . . .
H28A H 0.5557 0.6542 1.0393 0.096 Uiso 1 1 calc R . .
H28B H 0.4868 0.7540 1.0341 0.096 Uiso 1 1 calc R . .
H28C H 0.4347 0.6541 1.0570 0.096 Uiso 1 1 calc R . .
C29 C 0.4455(10) 0.7885(7) 1.1363(5) 0.051(3) Uani 1 1 d . . .
H29A H 0.4302 0.8467 1.1142 0.076 Uiso 1 1 calc R . .
H29B H 0.4696 0.8112 1.1707 0.076 Uiso 1 1 calc R . .
H29C H 0.3815 0.7482 1.1403 0.076 Uiso 1 1 calc R . .
C31 C 0.3691(5) 0.2432(7) 1.1444(3) 0.0245(15) Uani 1 1 d . . .
C32 C 0.3353(7) 0.3058(6) 1.1850(3) 0.0309(19) Uani 1 1 d . . .
H32A H 0.3807 0.3568 1.1976 0.037 Uiso 1 1 calc R . .
C33 C 0.2347(7) 0.2939(8) 1.2072(4) 0.041(2) Uani 1 1 d . . .
H33A H 0.2117 0.3389 1.2336 0.050 Uiso 1 1 calc R . .
C34 C 0.1683(8) 0.2167(8) 1.1911(4) 0.045(2) Uani 1 1 d . . .
H34A H 0.1017 0.2079 1.2075 0.054 Uiso 1 1 calc R . .
C35 C 0.1988(7) 0.1530(7) 1.1513(3) 0.033(2) Uani 1 1 d . . .
H35A H 0.1533 0.1011 1.1397 0.040 Uiso 1 1 calc R . .
C36 C 0.2977(6) 0.1665(6) 1.1285(3) 0.0241(16) Uani 1 1 d . . .
C37 C 0.3403(6) 0.1073(6) 1.0866(3) 0.0244(16) Uani 1 1 d . . .
C40 C 0.5855(14) -0.0940(14) 0.8702(5) 0.089(5) Uani 1 1 d . . .
H40A H 0.5623 -0.0308 0.8546 0.133 Uiso 1 1 calc R . .
H40B H 0.5256 -0.1401 0.8725 0.133 Uiso 1 1 calc R . .
H40C H 0.6407 -0.1238 0.8483 0.133 Uiso 1 1 calc R . .
C41 C 0.4555(7) 0.0532(6) 1.0312(3) 0.0272(17) Uani 1 1 d . . .
C42 C 0.5420(7) 0.0327(6) 0.9990(3) 0.0296(18) Uani 1 1 d . . .
H42A H 0.6043 0.0719 1.0012 0.036 Uiso 1 1 calc R . .
C43 C 0.5349(8) -0.0469(7) 0.9635(4) 0.038(2) Uani 1 1 d . . .
C44 C 0.4405(9) -0.1006(7) 0.9609(4) 0.044(2) Uani 1 1 d . . .
H44A H 0.4358 -0.1534 0.9361 0.053 Uiso 1 1 calc R . .
C45 C 0.3543(8) -0.0821(7) 0.9918(4) 0.039(2) Uani 1 1 d . . .
H45A H 0.2913 -0.1204 0.9894 0.047 Uiso 1 1 calc R . .
C46 C 0.3653(7) -0.0045(6) 1.0266(3) 0.0308(18) Uani 1 1 d . . .
C47 C 0.6316(11) -0.0733(8) 0.9280(4) 0.053(3) Uani 1 1 d . . .
C48 C 0.7118(13) 0.0022(13) 0.9250(7) 0.106(7) Uani 1 1 d . . .
H48A H 0.7404 0.0146 0.9600 0.159 Uiso 1 1 calc R . .
H48B H 0.6812 0.0642 0.9111 0.159 Uiso 1 1 calc R . .
H48C H 0.7684 -0.0205 0.9018 0.159 Uiso 1 1 calc R . .
C49 C 0.6685(14) -0.1788(9) 0.9491(7) 0.083(5) Uani 1 1 d . . .
H49A H 0.6968 -0.1713 0.9845 0.125 Uiso 1 1 calc R . .
H49B H 0.7234 -0.2057 0.9260 0.125 Uiso 1 1 calc R . .
H49C H 0.6083 -0.2247 0.9497 0.125 Uiso 1 1 calc R . .
O1W O 0.5110(13) 0.0058(11) 0.7368(4) 0.057(4) Uani 0.50 1 d P . .
H1WA H 0.5049 -0.0573 0.7337 0.069 Uiso 0.50 1 d PR . .
H1WB H 0.4472 0.0251 0.7356 0.069 Uiso 0.50 1 d PR . .
O2W O 0.3131(10) 0.0408(10) 0.8669(5) 0.038(3) Uani 0.50 1 d PU . .
H2WA H 0.3352 0.0928 0.8825 0.046 Uiso 0.50 1 d PR . .
H2WB H 0.3503 0.0413 0.8392 0.046 Uiso 0.50 1 d PR . .


_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
Rh1 C31 1.993(7) . ?
Rh1 C11 2.031(8) . ?
Rh1 N2 2.043(7) . ?
Rh1 N3 2.059(7) . ?
Rh1 O1 2.155(5) . ?
Rh1 N1 2.191(6) . ?
O1 C1 1.262(9) . ?
O2 C1 1.254(9) . ?
O3 C17 1.368(10) . ?
O3 C26 1.390(11) . ?
O4 C37 1.340(10) . ?
O4 C46 1.416(10) . ?
N1 C3 1.505(10) . ?
N2 C17 1.366(11) . ?
N2 C21 1.418(10) . ?
N3 C37 1.313(11) . ?
N3 C41 1.379(11) . ?
C1 C2 1.515(11) . ?
C2 C3 1.545(11) . ?
C3 C4 1.545(11) . ?
C4 C9 1.362(14) . ?
C4 C5 1.379(13) . ?
C5 C6 1.374(15) . ?
C6 C7 1.357(19) . ?
C7 C8 1.34(2) . ?
C8 C9 1.428(15) . ?
C11 C12 1.388(11) . ?
C11 C16 1.422(12) . ?
C12 C13 1.374(13) . ?
C13 C14 1.409(13) . ?
C14 C15 1.373(14) . ?
C15 C16 1.421(13) . ?
C16 C17 1.379(12) . ?
C20 C27 1.539(16) . ?
C21 C22 1.386(12) . ?
C21 C26 1.400(13) . ?
C22 C23 1.393(12) . ?
C23 C24 1.394(13) . ?
C23 C27 1.530(13) . ?
C24 C25 1.376(14) . ?
C25 C26 1.363(13) . ?
C27 C28 1.527(14) . ?
C27 C29 1.539(15) . ?
C31 C32 1.400(11) . ?
C31 C36 1.427(11) . ?
C32 C33 1.406(13) . ?
C33 C34 1.394(14) . ?
C34 C35 1.381(13) . ?
C35 C36 1.394(12) . ?
C36 C37 1.439(11) . ?
C40 C47 1.612(19) . ?
C41 C46 1.385(12) . ?
C41 C42 1.397(12) . ?
C42 C43 1.402(13) . ?
C43 C44 1.397(14) . ?
C43 C47 1.566(15) . ?
C44 C45 1.373(14) . ?
C45 C46 1.374(12) . ?
C47 C48 1.435(17) . ?
C47 C49 1.581(18) . ?

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
C31 Rh1 C11 88.0(3) . . ?
C31 Rh1 N2 92.3(3) . . ?
C11 Rh1 N2 81.7(3) . . ?
C31 Rh1 N3 81.2(3) . . ?
C11 Rh1 N3 92.4(3) . . ?
N2 Rh1 N3 171.5(3) . . ?
C31 Rh1 O1 178.0(3) . . ?
C11 Rh1 O1 92.0(3) . . ?
N2 Rh1 O1 89.6(3) . . ?
N3 Rh1 O1 96.8(2) . . ?
C31 Rh1 N1 90.6(3) . . ?
C11 Rh1 N1 177.4(3) . . ?
N2 Rh1 N1 96.2(3) . . ?
N3 Rh1 N1 89.5(3) . . ?
O1 Rh1 N1 89.5(2) . . ?
C1 O1 Rh1 128.5(5) . . ?
C17 O3 C26 106.2(7) . . ?
C37 O4 C46 103.3(6) . . ?
C3 N1 Rh1 116.7(4) . . ?
C17 N2 C21 104.6(7) . . ?
C17 N2 Rh1 110.7(5) . . ?
C21 N2 Rh1 143.8(6) . . ?
C37 N3 C41 106.6(7) . . ?
C37 N3 Rh1 112.1(5) . . ?
C41 N3 Rh1 141.3(6) . . ?
O2 C1 O1 123.2(7) . . ?
O2 C1 C2 116.6(7) . . ?
O1 C1 C2 120.2(6) . . ?
C1 C2 C3 111.9(6) . . ?
N1 C3 C4 114.0(6) . . ?
N1 C3 C2 109.4(6) . . ?
C4 C3 C2 109.9(6) . . ?
C9 C4 C5 119.1(9) . . ?
C9 C4 C3 122.2(8) . . ?
C5 C4 C3 118.7(8) . . ?
C6 C5 C4 120.6(11) . . ?
C7 C6 C5 118.5(11) . . ?
C8 C7 C6 124.1(11) . . ?
C7 C8 C9 116.3(13) . . ?
C4 C9 C8 120.5(10) . . ?
C12 C11 C16 119.3(8) . . ?
C12 C11 Rh1 128.3(7) . . ?
C16 C11 Rh1 112.4(6) . . ?
C13 C12 C11 119.5(9) . . ?
C12 C13 C14 122.6(8) . . ?
C15 C14 C13 118.6(8) . . ?
C14 C15 C16 120.2(9) . . ?
C17 C16 C15 126.1(9) . . ?
C17 C16 C11 114.1(9) . . ?
C15 C16 C11 119.8(8) . . ?
N2 C17 O3 112.8(7) . . ?
N2 C17 C16 120.5(8) . . ?
O3 C17 C16 126.6(9) . . ?
C22 C21 C26 121.0(8) . . ?
C22 C21 N2 130.5(8) . . ?
C26 C21 N2 108.5(7) . . ?
C21 C22 C23 117.4(8) . . ?
C22 C23 C24 118.6(8) . . ?
C22 C23 C27 121.5(8) . . ?
C24 C23 C27 119.9(8) . . ?
C25 C24 C23 124.9(9) . . ?
C26 C25 C24 115.0(9) . . ?
C25 C26 O3 129.3(9) . . ?
C25 C26 C21 122.8(9) . . ?
O3 C26 C21 107.9(7) . . ?
C28 C27 C23 112.0(7) . . ?
C28 C27 C20 106.5(9) . . ?
C23 C27 C20 109.0(9) . . ?
C28 C27 C29 110.5(10) . . ?
C23 C27 C29 109.7(8) . . ?
C20 C27 C29 109.1(8) . . ?
C32 C31 C36 116.4(7) . . ?
C32 C31 Rh1 129.0(6) . . ?
C36 C31 Rh1 114.6(5) . . ?
C31 C32 C33 120.7(8) . . ?
C34 C33 C32 120.8(9) . . ?
C35 C34 C33 120.3(8) . . ?
C34 C35 C36 118.7(9) . . ?
C35 C36 C31 123.0(8) . . ?
C35 C36 C37 125.3(8) . . ?
C31 C36 C37 111.7(7) . . ?
N3 C37 O4 114.6(7) . . ?
N3 C37 C36 120.4(7) . . ?
O4 C37 C36 124.9(7) . . ?
N3 C41 C46 107.1(7) . . ?
N3 C41 C42 133.5(8) . . ?
C46 C41 C42 119.4(8) . . ?
C41 C42 C43 118.7(8) . . ?
C44 C43 C42 118.4(9) . . ?
C44 C43 C47 121.8(8) . . ?
C42 C43 C47 119.8(9) . . ?
C45 C44 C43 124.3(8) . . ?
C44 C45 C46 115.3(9) . . ?
C45 C46 C41 124.0(8) . . ?
C45 C46 O4 127.8(8) . . ?
C41 C46 O4 108.2(7) . . ?
C48 C47 C43 115.3(9) . . ?
C48 C47 C49 115.8(14) . . ?
C43 C47 C49 103.6(9) . . ?
C48 C47 C40 109.2(12) . . ?
C43 C47 C40 106.6(11) . . ?
C49 C47 C40 105.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_sll2
_database_code_depnum_ccdc_archive 'CCDC 1472577'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        "comound 6a'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Br O5'
_chemical_formula_sum            'C24 H27 Br O5'
_chemical_formula_weight         475.37

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.202
_cell_length_b                   12.159
_cell_length_c                   30.276
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2283.1
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4970
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      25

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16429
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4033
_reflns_number_gt                2611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker FRAMBO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration unk
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_number_reflns         4033
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.13838(15) 0.05467(5) 0.00658(2) 0.0955(3) Uani 1 1 d . . .
C1 C 0.3095(9) 0.6209(4) -0.14050(16) 0.0393(13) Uani 1 1 d . . .
C2 C 0.2912(8) 0.6078(3) -0.18951(15) 0.0374(13) Uani 1 1 d . . .
H2A H 0.1404 0.6273 -0.1981 0.045 Uiso 1 1 calc R . .
C3 C 0.3294(8) 0.4879(3) -0.20235(15) 0.0384(12) Uani 1 1 d . . .
H3A H 0.3413 0.4840 -0.2349 0.046 Uiso 1 1 calc R . .
H3B H 0.4699 0.4647 -0.1900 0.046 Uiso 1 1 calc R . .
C4 C 0.1619(10) 0.4068(4) -0.18785(15) 0.0391(12) Uani 1 1 d . . .
C5 C 0.1343(9) 0.7146(4) -0.07783(15) 0.0438(13) Uani 1 1 d . . .
C6 C 0.0661(11) 0.6110(4) -0.05424(18) 0.077(2) Uani 1 1 d . . .
H6A H 0.1849 0.5579 -0.0546 0.116 Uiso 1 1 calc R . .
H6B H -0.0596 0.5792 -0.0692 0.116 Uiso 1 1 calc R . .
H6C H 0.0285 0.6285 -0.0236 0.116 Uiso 1 1 calc R . .
C7 C 0.3360(10) 0.7639(5) -0.05946(17) 0.0686(18) Uani 1 1 d . . .
H7A H 0.4512 0.7087 -0.0597 0.103 Uiso 1 1 calc R . .
H7B H 0.3101 0.7882 -0.0291 0.103 Uiso 1 1 calc R . .
H7C H 0.3789 0.8270 -0.0776 0.103 Uiso 1 1 calc R . .
C8 C -0.0483(9) 0.7991(5) -0.07779(18) 0.0671(18) Uani 1 1 d . . .
H8A H -0.0009 0.8657 -0.0932 0.101 Uiso 1 1 calc R . .
H8B H -0.0865 0.8175 -0.0473 0.101 Uiso 1 1 calc R . .
H8C H -0.1744 0.7683 -0.0929 0.101 Uiso 1 1 calc R . .
C9 C -0.1364(9) 0.3741(4) -0.14135(15) 0.0436(13) Uani 1 1 d . . .
H9A H -0.1918 0.3306 -0.1666 0.052 Uiso 1 1 calc R . .
H9B H -0.2578 0.4178 -0.1294 0.052 Uiso 1 1 calc R . .
C10 C -0.0592(9) 0.2968(4) -0.10628(16) 0.0417(13) Uani 1 1 d . . .
C11 C 0.1377(10) 0.3067(4) -0.08510(16) 0.0514(14) Uani 1 1 d . . .
H11A H 0.2335 0.3640 -0.0934 0.062 Uiso 1 1 calc R . .
C12 C 0.1967(10) 0.2348(5) -0.05219(18) 0.0571(16) Uani 1 1 d . . .
H12A H 0.3320 0.2426 -0.0378 0.069 Uiso 1 1 calc R . .
C13 C 0.0585(12) 0.1516(4) -0.04020(18) 0.0592(18) Uani 1 1 d . . .
C14 C -0.1393(13) 0.1400(4) -0.0606(2) 0.0701(18) Uani 1 1 d . . .
H14A H -0.2368 0.0837 -0.0520 0.084 Uiso 1 1 calc R . .
C15 C -0.1902(10) 0.2121(4) -0.09350(17) 0.0579(16) Uani 1 1 d . . .
H15A H -0.3239 0.2030 -0.1084 0.069 Uiso 1 1 calc R . .
C16 C 0.4466(7) 0.6883(4) -0.21396(15) 0.0358(12) Uani 1 1 d . . .
C17 C 0.3949(10) 0.6884(4) -0.26286(16) 0.0475(14) Uani 1 1 d . . .
H17A H 0.4981 0.7222 -0.2817 0.057 Uiso 1 1 calc R . .
C18 C 0.6856(8) 0.6532(4) -0.20984(17) 0.0477(14) Uani 1 1 d . . .
H18A H 0.7769 0.7059 -0.2256 0.072 Uiso 1 1 calc R . .
H18B H 0.7043 0.5798 -0.2227 0.072 Uiso 1 1 calc R . .
H18C H 0.7268 0.6516 -0.1786 0.072 Uiso 1 1 calc R . .
C19 C 0.4093(9) 0.8061(4) -0.19806(15) 0.0402(12) Uani 1 1 d . . .
C20 C 0.5591(10) 0.8641(4) -0.17316(16) 0.0523(15) Uani 1 1 d . . .
H20A H 0.6952 0.8318 -0.1668 0.063 Uiso 1 1 calc R . .
C21 C 0.5125(12) 0.9685(5) -0.15749(19) 0.0679(19) Uani 1 1 d . . .
H21A H 0.6168 1.0070 -0.1405 0.082 Uiso 1 1 calc R . .
C22 C 0.3155(14) 1.0173(5) -0.1664(2) 0.0705(19) Uani 1 1 d . . .
H22A H 0.2814 1.0879 -0.1549 0.085 Uiso 1 1 calc R . .
C23 C 0.1720(11) 0.9617(4) -0.19191(19) 0.0624(16) Uani 1 1 d . . .
H23A H 0.0391 0.9960 -0.1992 0.075 Uiso 1 1 calc R . .
C24 C 0.2130(9) 0.8569(4) -0.20761(18) 0.0526(16) Uani 1 1 d . . .
H24A H 0.1078 0.8197 -0.2248 0.063 Uiso 1 1 calc R . .
O1 O 0.4414(6) 0.5746(3) -0.11770(11) 0.0514(10) Uani 1 1 d . . .
O2 O 0.1589(5) 0.6899(2) -0.12508(9) 0.0368(8) Uani 1 1 d . . .
O3 O 0.1489(7) 0.3151(3) -0.20152(12) 0.0638(11) Uani 1 1 d . . .
O4 O 0.0293(5) 0.4491(3) -0.15740(10) 0.0431(9) Uani 1 1 d . . .
O5 O 0.2392(6) 0.6509(3) -0.28040(11) 0.0520(10) 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 C13 1.908(5) . ?
C1 O1 1.209(5) . ?
C1 O2 1.339(5) . ?
C1 C2 1.497(7) . ?
C2 C3 1.526(6) . ?
C2 C16 1.561(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.498(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.192(5) . ?
C4 O4 1.338(6) . ?
C5 O2 1.470(5) . ?
C5 C7 1.494(7) . ?
C5 C6 1.508(6) . ?
C5 C8 1.529(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O4 1.457(5) . ?
C9 C10 1.497(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.368(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.375(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.375(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(8) . ?
C14 C15 1.364(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.515(6) . ?
C16 C19 1.528(7) . ?
C16 C18 1.548(6) . ?
C17 O5 1.192(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.389(7) . ?
C19 C24 1.396(7) . ?
C20 C21 1.386(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.359(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?

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 O2 124.3(4) . . ?
O1 C1 C2 124.6(5) . . ?
O2 C1 C2 111.1(4) . . ?
C1 C2 C3 110.1(4) . . ?
C1 C2 C16 110.9(4) . . ?
C3 C2 C16 112.5(4) . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
C16 C2 H2A 107.7 . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
O3 C4 O4 123.9(5) . . ?
O3 C4 C3 124.1(5) . . ?
O4 C4 C3 112.0(4) . . ?
O2 C5 C7 110.9(4) . . ?
O2 C5 C6 108.7(4) . . ?
C7 C5 C6 113.2(5) . . ?
O2 C5 C8 102.4(4) . . ?
C7 C5 C8 110.5(4) . . ?
C6 C5 C8 110.7(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 113.8(4) . . ?
O4 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
O4 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 117.3(5) . . ?
C15 C10 C9 118.9(5) . . ?
C11 C10 C9 123.8(5) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 Br1 119.3(5) . . ?
C14 C13 Br1 120.0(5) . . ?
C15 C14 C13 117.8(6) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
C14 C15 C10 123.6(6) . . ?
C14 C15 H15A 118.2 . . ?
C10 C15 H15A 118.2 . . ?
C17 C16 C19 106.0(4) . . ?
C17 C16 C18 106.4(4) . . ?
C19 C16 C18 112.2(4) . . ?
C17 C16 C2 109.5(4) . . ?
C19 C16 C2 110.2(4) . . ?
C18 C16 C2 112.3(4) . . ?
O5 C17 C16 127.3(5) . . ?
O5 C17 H17A 116.3 . . ?
C16 C17 H17A 116.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.1(5) . . ?
C20 C19 C16 123.0(5) . . ?
C24 C19 C16 118.8(5) . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
C22 C23 C24 122.2(6) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C23 C24 C19 119.8(5) . . ?
C23 C24 H24A 120.1 . . ?
C19 C24 H24A 120.1 . . ?
C1 O2 C5 122.6(4) . . ?
C4 O4 C9 115.0(4) . . ?

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 39.3(7) . . . . ?
O2 C1 C2 C3 -140.0(4) . . . . ?
O1 C1 C2 C16 -85.8(5) . . . . ?
O2 C1 C2 C16 94.9(4) . . . . ?
C1 C2 C3 C4 67.6(6) . . . . ?
C16 C2 C3 C4 -168.2(4) . . . . ?
C2 C3 C4 O3 166.5(5) . . . . ?
C2 C3 C4 O4 -14.0(6) . . . . ?
O4 C9 C10 C15 -170.2(4) . . . . ?
O4 C9 C10 C11 10.9(7) . . . . ?
C15 C10 C11 C12 -0.8(8) . . . . ?
C9 C10 C11 C12 178.0(5) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C11 C12 C13 Br1 -178.3(4) . . . . ?
C12 C13 C14 C15 1.4(9) . . . . ?
Br1 C13 C14 C15 179.2(4) . . . . ?
C13 C14 C15 C10 -2.1(9) . . . . ?
C11 C10 C15 C14 1.8(8) . . . . ?
C9 C10 C15 C14 -177.1(5) . . . . ?
C1 C2 C16 C17 -169.5(4) . . . . ?
C3 C2 C16 C17 66.8(5) . . . . ?
C1 C2 C16 C19 -53.3(5) . . . . ?
C3 C2 C16 C19 -177.0(4) . . . . ?
C1 C2 C16 C18 72.6(5) . . . . ?
C3 C2 C16 C18 -51.1(5) . . . . ?
C19 C16 C17 O5 -105.9(6) . . . . ?
C18 C16 C17 O5 134.5(5) . . . . ?
C2 C16 C17 O5 12.9(7) . . . . ?
C17 C16 C19 C20 -130.3(5) . . . . ?
C18 C16 C19 C20 -14.6(6) . . . . ?
C2 C16 C19 C20 111.3(5) . . . . ?
C17 C16 C19 C24 51.9(6) . . . . ?
C18 C16 C19 C24 167.6(4) . . . . ?
C2 C16 C19 C24 -66.5(5) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C16 C19 C20 C21 -176.4(5) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C20 C21 C22 C23 -2.0(9) . . . . ?
C21 C22 C23 C24 2.8(9) . . . . ?
C22 C23 C24 C19 -1.4(8) . . . . ?
C20 C19 C24 C23 -0.7(7) . . . . ?
C16 C19 C24 C23 177.2(4) . . . . ?
O1 C1 O2 C5 -1.7(7) . . . . ?
C2 C1 O2 C5 177.6(4) . . . . ?
C7 C5 O2 C1 59.8(5) . . . . ?
C6 C5 O2 C1 -65.2(6) . . . . ?
C8 C5 O2 C1 177.7(4) . . . . ?
O3 C4 O4 C9 0.2(7) . . . . ?
C3 C4 O4 C9 -179.3(4) . . . . ?
C10 C9 O4 C4 81.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.061
