# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_131212a
_database_code_depnum_ccdc_archive 'CCDC 1520526'
_audit_update_record             
;
2017-05-17 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 F2 N O6'
_chemical_formula_weight         585.58

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0453(11)
_cell_length_b                   13.561(3)
_cell_length_c                   13.8814(15)
_cell_angle_alpha                113.863(2)
_cell_angle_beta                 108.6060(10)
_cell_angle_gamma                92.439(2)
_cell_volume                     1606.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4223
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9883
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   ?

_exptl_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_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            14110
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.66
_reflns_number_total             7324
_reflns_number_gt                4314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.3500P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.078(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.1285
_refine_ls_wR_factor_ref         0.4446
_refine_ls_wR_factor_gt          0.3785
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          3.264
_refine_ls_shift/su_mean         0.041

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
C1 C 0.3850(4) 0.7312(3) 0.1640(3) 0.0679(10) Uani 1 1 d . . .
C2 C 0.5268(4) 0.8127(3) 0.2108(4) 0.0728(11) Uani 1 1 d . . .
H2A H 0.6056 0.7895 0.2528 0.087 Uiso 1 1 calc R . .
H2B H 0.5482 0.8192 0.1500 0.087 Uiso 1 1 calc R . .
C3 C 0.5013(4) 0.9191(3) 0.2868(3) 0.0625(9) Uani 1 1 d . . .
C4 C 0.5802(4) 1.0257(3) 0.3293(3) 0.0605(9) Uani 1 1 d . . .
C5 C 0.5386(4) 1.1178(3) 0.3990(3) 0.0599(9) Uani 1 1 d . . .
C6 C 0.4185(4) 1.0974(3) 0.4227(3) 0.0615(9) Uani 1 1 d . . .
C7 C 0.3503(4) 1.1738(4) 0.4937(3) 0.0671(10) Uani 1 1 d . . .
C8 C 0.2212(4) 0.9983(4) 0.4209(3) 0.0637(9) Uani 1 1 d . . .
C9 C 0.3429(4) 0.9911(3) 0.3812(3) 0.0616(9) Uani 1 1 d . . .
C10 C 0.3812(4) 0.8998(3) 0.3120(3) 0.0627(9) Uani 1 1 d . . .
C11 C 0.3177(5) 0.7818(4) 0.2574(4) 0.0736(11) Uani 1 1 d . . .
H11A H 0.2140 0.7692 0.2236 0.088 Uiso 1 1 calc R . .
H11B H 0.3436 0.7509 0.3113 0.088 Uiso 1 1 calc R . .
C12 C 0.2867(4) 0.7256(3) 0.0530(4) 0.0696(10) Uani 1 1 d . . .
C13 C 0.2729(8) 0.6937(9) -0.1336(6) 0.143(3) Uani 1 1 d . . .
H13 H 0.1879 0.7264 -0.1321 0.171 Uiso 1 1 calc R . .
C14 C 0.3688(12) 0.7605(12) -0.1512(9) 0.197(5) Uani 1 1 d . . .
H14A H 0.3972 0.8334 -0.0901 0.295 Uiso 1 1 calc R . .
H14B H 0.3212 0.7637 -0.2215 0.295 Uiso 1 1 calc R . .
H14C H 0.4520 0.7289 -0.1538 0.295 Uiso 1 1 calc R . .
C15 C 0.2259(13) 0.5772(11) -0.2146(7) 0.217(6) Uani 1 1 d . . .
H15A H 0.1396 0.5477 -0.2115 0.325 Uiso 1 1 calc R . .
H15B H 0.2994 0.5379 -0.1957 0.325 Uiso 1 1 calc R . .
H15C H 0.2079 0.5698 -0.2896 0.325 Uiso 1 1 calc R . .
C16 C 0.4093(5) 0.6177(4) 0.1453(4) 0.0811(12) Uani 1 1 d . . .
C17 C 0.2890(11) 0.4349(7) 0.0829(13) 0.194(5) Uani 1 1 d . . .
H17 H 0.3849 0.4187 0.0903 0.233 Uiso 1 1 calc R . .
C18 C 0.237(3) 0.4067(13) 0.152(2) 0.357(13) Uani 1 1 d . . .
H18A H 0.1548 0.4392 0.1583 0.536 Uiso 1 1 calc R . .
H18B H 0.3100 0.4336 0.2264 0.536 Uiso 1 1 calc R . .
H18C H 0.2094 0.3282 0.1203 0.536 Uiso 1 1 calc R . .
C19 C 0.185(4) 0.3732(10) -0.040(3) 0.47(2) Uani 1 1 d . . .
H19A H 0.1782 0.4205 -0.0766 0.702 Uiso 1 1 calc R . .
H19B H 0.0917 0.3510 -0.0414 0.702 Uiso 1 1 calc R . .
H19C H 0.2184 0.3093 -0.0790 0.702 Uiso 1 1 calc R . .
C20 C 0.6990(4) 1.0373(3) 0.2965(3) 0.0628(9) Uani 1 1 d . . .
C21 C 0.7952(4) 1.0432(3) 0.2648(3) 0.0631(9) Uani 1 1 d . . .
C22 C 0.9123(4) 1.0532(3) 0.2295(3) 0.0620(9) Uani 1 1 d . . .
C23 C 0.9867(5) 1.1541(4) 0.2573(4) 0.0784(12) Uani 1 1 d . . .
H23 H 0.9590 1.2174 0.2985 0.094 Uiso 1 1 calc R . .
C24 C 1.1020(5) 1.1639(5) 0.2254(5) 0.0912(14) Uani 1 1 d . . .
H24 H 1.1547 1.2330 0.2490 0.109 Uiso 1 1 calc R . .
C25 C 1.1372(5) 1.0735(5) 0.1606(4) 0.0774(12) Uani 1 1 d . . .
C26 C 1.0652(5) 0.9702(5) 0.1297(4) 0.0887(14) Uani 1 1 d . . .
H26 H 1.0927 0.9078 0.0867 0.106 Uiso 1 1 calc R . .
C27 C 0.9523(5) 0.9601(4) 0.1630(4) 0.0775(11) Uani 1 1 d . . .
H27 H 0.9022 0.8906 0.1411 0.093 Uiso 1 1 calc R . .
C28 C 0.6169(4) 1.2321(3) 0.4405(3) 0.0611(9) Uani 1 1 d . . .
C29 C 0.5473(4) 1.3093(4) 0.4135(4) 0.0733(11) Uani 1 1 d . . .
H29 H 0.4494 1.2905 0.3716 0.088 Uiso 1 1 calc R . .
C30 C 0.6200(5) 1.4119(4) 0.4471(4) 0.0825(12) Uani 1 1 d . . .
H30 H 0.5725 1.4625 0.4279 0.099 Uiso 1 1 calc R . .
C31 C 0.7647(6) 1.4395(4) 0.5101(4) 0.0813(12) Uani 1 1 d . . .
C32 C 0.8380(5) 1.3666(4) 0.5390(4) 0.0817(12) Uani 1 1 d . . .
H32 H 0.9359 1.3865 0.5813 0.098 Uiso 1 1 calc R . .
C33 C 0.7625(4) 1.2620(3) 0.5035(4) 0.0708(10) Uani 1 1 d . . .
H33 H 0.8105 1.2114 0.5223 0.085 Uiso 1 1 calc R . .
C34 C 0.1317(5) 1.1524(5) 0.5416(4) 0.0878(14) Uani 1 1 d . . .
H34A H 0.1426 1.2303 0.5651 0.132 Uiso 1 1 calc R . .
H34B H 0.1500 1.1381 0.6065 0.132 Uiso 1 1 calc R . .
H34C H 0.0358 1.1167 0.4889 0.132 Uiso 1 1 calc R . .
F1 F 1.28001(15) 1.0853(2) 0.11952(14) 0.0632(7) Uani 1 1 d . . .
F2 F 0.8579(2) 1.57044(11) 0.55227(17) 0.0632(6) Uani 1 1 d . . .
N1 N 0.2328(4) 1.1103(3) 0.4874(3) 0.0720(9) Uani 1 1 d . . .
O1 O 0.1671(4) 0.7419(4) 0.0330(3) 0.1079(12) Uani 1 1 d . . .
O2 O 0.3476(4) 0.6974(4) -0.0215(3) 0.1191(16) Uani 1 1 d . . .
O3 O 0.5229(5) 0.5907(4) 0.1611(4) 0.1250(15) Uani 1 1 d . . .
O4 O 0.2890(4) 0.5493(3) 0.1066(5) 0.1255(16) Uani 1 1 d . . .
O5 O 0.1297(3) 0.9263(3) 0.4020(3) 0.0827(9) Uani 1 1 d . . .
O6 O 0.3854(4) 1.2729(3) 0.5518(3) 0.0914(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
C1 C16 1.498(6) . ?
C1 C12 1.511(6) . ?
C1 C2 1.538(5) . ?
C1 C11 1.579(6) . ?
C2 C3 1.495(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C10 1.400(5) . ?
C3 C4 1.407(5) . ?
C4 C5 1.412(5) . ?
C4 C20 1.430(5) . ?
C5 C6 1.393(5) . ?
C5 C28 1.496(5) . ?
C6 C9 1.394(5) . ?
C6 C7 1.476(6) . ?
C7 O6 1.218(5) . ?
C7 N1 1.389(5) . ?
C8 O5 1.196(5) . ?
C8 N1 1.398(6) . ?
C8 C9 1.484(5) . ?
C9 C10 1.385(6) . ?
C10 C11 1.472(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O1 1.195(5) . ?
C12 O2 1.302(5) . ?
C13 C14 1.436(13) . ?
C13 C15 1.464(14) . ?
C13 O2 1.474(7) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O3 1.194(6) . ?
C16 O4 1.303(6) . ?
C17 C18 1.400(18) . ?
C17 O4 1.450(8) . ?
C17 C19 1.53(3) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 1.0552 . ?
C19 H19B 1.0512 . ?
C19 H19C 1.0522 . ?
C20 C21 1.195(5) . ?
C21 C22 1.432(5) . ?
C22 C23 1.372(5) . ?
C22 C27 1.394(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.336(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(7) . ?
C25 F1 1.728(4) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.384(5) . ?
C28 C29 1.392(6) . ?
C29 C30 1.362(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(7) . ?
C31 F2 1.743(4) . ?
C32 C33 1.390(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N1 1.453(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C1 C12 108.5(3) . . ?
C16 C1 C2 111.7(4) . . ?
C12 C1 C2 110.9(3) . . ?
C16 C1 C11 112.0(3) . . ?
C12 C1 C11 109.9(3) . . ?
C2 C1 C11 103.9(3) . . ?
C3 C2 C1 104.1(3) . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C10 C3 C4 122.1(4) . . ?
C10 C3 C2 110.0(3) . . ?
C4 C3 C2 127.9(3) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 C20 118.0(3) . . ?
C5 C4 C20 121.8(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C28 121.9(3) . . ?
C4 C5 C28 121.0(3) . . ?
C5 C6 C9 122.0(4) . . ?
C5 C6 C7 130.4(4) . . ?
C9 C6 C7 107.6(3) . . ?
O6 C7 N1 123.0(4) . . ?
O6 C7 C6 130.2(4) . . ?
N1 C7 C6 106.7(4) . . ?
O5 C8 N1 125.1(4) . . ?
O5 C8 C9 129.3(4) . . ?
N1 C8 C9 105.6(3) . . ?
C10 C9 C6 121.8(3) . . ?
C10 C9 C8 129.8(3) . . ?
C6 C9 C8 108.3(3) . . ?
C9 C10 C3 116.8(3) . . ?
C9 C10 C11 131.5(3) . . ?
C3 C10 C11 111.6(3) . . ?
C10 C11 C1 103.1(3) . . ?
C10 C11 H11A 111.2 . . ?
C1 C11 H11A 111.2 . . ?
C10 C11 H11B 111.1 . . ?
C1 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
O1 C12 O2 123.1(4) . . ?
O1 C12 C1 125.7(4) . . ?
O2 C12 C1 111.1(3) . . ?
C14 C13 C15 117.2(9) . . ?
C14 C13 O2 107.2(7) . . ?
C15 C13 O2 106.4(8) . . ?
C14 C13 H13 108.7 . . ?
C15 C13 H13 108.5 . . ?
O2 C13 H13 108.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 123.0(5) . . ?
O3 C16 C1 125.6(5) . . ?
O4 C16 C1 111.4(4) . . ?
C18 C17 O4 111.4(11) . . ?
C18 C17 C19 109.4(14) . . ?
O4 C17 C19 103.0(12) . . ?
C18 C17 H17 111.0 . . ?
O4 C17 H17 111.0 . . ?
C19 C17 H17 110.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 118.9 . . ?
C17 C19 H19B 118.3 . . ?
H19A C19 H19B 98.9 . . ?
C17 C19 H19C 118.5 . . ?
H19A C19 H19C 99.0 . . ?
H19B C19 H19C 99.2 . . ?
C21 C20 C4 177.2(4) . . ?
C20 C21 C22 178.4(4) . . ?
C23 C22 C27 117.7(4) . . ?
C23 C22 C21 121.5(4) . . ?
C27 C22 C21 120.9(4) . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 F1 119.8(4) . . ?
C26 C25 F1 119.1(4) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C28 C29 118.4(4) . . ?
C33 C28 C5 120.2(3) . . ?
C29 C28 C5 121.3(3) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 121.9(4) . . ?
C32 C31 F2 119.0(4) . . ?
C30 C31 F2 119.0(4) . . ?
C31 C32 C33 118.3(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C28 C33 C32 121.0(4) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N1 C34 H34A 109.4 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 N1 C8 111.7(3) . . ?
C7 N1 C34 125.4(4) . . ?
C8 N1 C34 122.9(4) . . ?
C12 O2 C13 119.8(4) . . ?
C16 O4 C17 120.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.905
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.165
####################################################################### 
# 
# 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_130531a_0m
_database_code_depnum_ccdc_archive 'CCDC 992692'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Cl2 N3 O4'
_chemical_formula_weight         666.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   9.1935(8)
_cell_length_b                   24.235(2)
_cell_length_c                   30.404(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6774.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9054
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      22.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   ?

_exptl_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_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            54776
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.40
_reflns_number_total             7683
_reflns_number_gt                4080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.1569P)²+5.2675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7683
_refine_ls_number_parameters     416
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.3090
_refine_ls_wR_factor_gt          0.2628
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.006

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
C17 C 0.4814(4) 0.30029(10) 0.13958(11) 0.0637(12) Uani 1 1 d G . .
C18 C 0.4100(4) 0.34724(14) 0.15454(13) 0.129(3) Uani 1 1 d G . .
H18 H 0.3258 0.3439 0.1713 0.154 Uiso 1 1 calc R . .
C19 C 0.4644(5) 0.39923(11) 0.14447(16) 0.118(2) Uani 1 1 d G . .
H19 H 0.4167 0.4306 0.1545 0.142 Uiso 1 1 calc R . .
C20 C 0.5903(5) 0.40428(12) 0.11945(15) 0.102(2) Uani 1 1 d GU . .
H20 H 0.6267 0.4391 0.1127 0.122 Uiso 1 1 calc R . .
C21 C 0.6617(4) 0.35733(16) 0.10449(12) 0.108(2) Uani 1 1 d G . .
H21 H 0.7459 0.3607 0.0878 0.130 Uiso 1 1 calc R . .
C22 C 0.6072(4) 0.30534(13) 0.11456(12) 0.0798(14) Uani 1 1 d G . .
C1 C 0.4596(4) 0.20828(16) 0.18272(12) 0.0481(9) Uani 1 1 d . . .
Cl1 Cl 0.41711(16) 0.35217(6) 0.00675(5) 0.0929(5) Uani 1 1 d . . .
N1 N 0.5665(4) 0.21017(14) 0.21406(11) 0.0575(8) Uani 1 1 d . . .
O1 O -0.1712(4) 0.13729(13) 0.15228(13) 0.0848(11) Uani 1 1 d . . .
C2 C 0.4168(4) 0.24388(15) 0.14827(12) 0.0486(9) Uani 1 1 d . . .
Cl2 Cl 0.69649(19) 0.24875(7) 0.09646(6) 0.1115(6) Uani 1 1 d . . .
N2 N 0.5601(4) 0.16458(15) 0.23953(12) 0.0619(9) Uani 1 1 d . . .
O2 O -0.1164(3) 0.05179(11) 0.17322(9) 0.0594(7) Uani 1 1 d . . .
C3 C 0.2998(4) 0.22640(14) 0.12347(11) 0.0452(8) Uani 1 1 d . . .
N3 N 0.4561(4) 0.13309(13) 0.22600(11) 0.0548(8) Uani 1 1 d . . .
O3 O -0.0410(3) 0.03570(13) 0.08013(10) 0.0687(8) Uani 1 1 d . . .
C4 C 0.2279(4) 0.17618(14) 0.13236(11) 0.0455(8) Uani 1 1 d . . .
O4 O 0.1989(3) 0.03663(13) 0.08976(10) 0.0700(9) Uani 1 1 d . . .
C5 C 0.0969(5) 0.15405(16) 0.10920(13) 0.0537(10) Uani 1 1 d . . .
H5A H 0.1173 0.1481 0.0783 0.064 Uiso 1 1 calc R . .
H5B H 0.0157 0.1794 0.1118 0.064 Uiso 1 1 calc R . .
C6 C 0.0622(4) 0.09838(15) 0.13260(12) 0.0500(9) Uani 1 1 d . . .
C7 C 0.1780(4) 0.09178(15) 0.16950(12) 0.0492(9) Uani 1 1 d . . .
H7A H 0.1322 0.0902 0.1982 0.059 Uiso 1 1 calc R . .
H7B H 0.2347 0.0585 0.1652 0.059 Uiso 1 1 calc R . .
C8 C 0.2711(4) 0.14147(14) 0.16561(11) 0.0455(8) Uani 1 1 d . . .
C9 C 0.3911(4) 0.15825(14) 0.19108(12) 0.0462(8) Uani 1 1 d . . .
C10 C 0.6703(4) 0.25307(19) 0.22550(15) 0.0643(11) Uani 1 1 d . . .
H10A H 0.6975 0.2732 0.1992 0.077 Uiso 1 1 calc R . .
H10B H 0.7575 0.2362 0.2374 0.077 Uiso 1 1 calc R . .
C11 C 0.6078(5) 0.29322(17) 0.25909(15) 0.0611(11) Uani 1 1 d . . .
C12 C 0.6110(7) 0.3484(2) 0.2519(2) 0.0912(16) Uani 1 1 d . . .
H12 H 0.6507 0.3620 0.2259 0.109 Uiso 1 1 calc R . .
C13 C 0.5552(8) 0.3852(3) 0.2830(3) 0.110(2) Uani 1 1 d . . .
H13 H 0.5591 0.4230 0.2779 0.132 Uiso 1 1 calc R . .
C14 C 0.4954(8) 0.3656(3) 0.3207(2) 0.0990(18) Uani 1 1 d . . .
H14 H 0.4545 0.3898 0.3409 0.119 Uiso 1 1 calc R . .
C15 C 0.4952(6) 0.3107(3) 0.32889(19) 0.0857(15) Uani 1 1 d . . .
H15 H 0.4574 0.2976 0.3553 0.103 Uiso 1 1 calc R . .
C16 C 0.5501(5) 0.2741(2) 0.29868(16) 0.0687(12) Uani 1 1 d . . .
H16 H 0.5487 0.2365 0.3046 0.082 Uiso 1 1 calc R . .
C23 C 0.2473(5) 0.25879(16) 0.08741(12) 0.0516(9) Uani 1 1 d . . .
C24 C 0.2021(5) 0.28335(17) 0.05633(13) 0.0553(10) Uani 1 1 d . . .
C25 C 0.1447(5) 0.31370(16) 0.01923(13) 0.0576(10) Uani 1 1 d . . .
C26 C 0.2345(6) 0.34661(17) -0.00622(13) 0.0632(11) Uani 1 1 d . . .
C27 C 0.1820(7) 0.37535(19) -0.04176(15) 0.0761(14) Uani 1 1 d . . .
H27 H 0.2436 0.3967 -0.0591 0.091 Uiso 1 1 calc R . .
C28 C 0.0355(8) 0.3718(2) -0.05111(17) 0.0919(18) Uani 1 1 d . . .
H28 H -0.0025 0.3924 -0.0742 0.110 Uiso 1 1 calc R . .
C29 C -0.0546(7) 0.3388(2) -0.02731(19) 0.0880(16) Uani 1 1 d . . .
H29 H -0.1525 0.3359 -0.0347 0.106 Uiso 1 1 calc R . .
C30 C 0.0004(6) 0.3098(2) 0.00770(15) 0.0727(13) Uani 1 1 d . . .
H30 H -0.0610 0.2871 0.0240 0.087 Uiso 1 1 calc R . .
C31 C 0.0650(5) 0.05244(16) 0.09821(13) 0.0530(10) Uani 1 1 d . . .
C32 C -0.0898(5) 0.09939(17) 0.15297(13) 0.0554(10) Uani 1 1 d . . .
C33 C -0.2565(5) 0.04623(18) 0.19526(15) 0.0626(11) Uani 1 1 d . . .
H33 H -0.2826 0.0814 0.2092 0.075 Uiso 1 1 calc R . .
C34 C -0.2337(6) 0.0036(2) 0.22973(17) 0.0835(15) Uani 1 1 d . . .
H34A H -0.2105 -0.0310 0.2161 0.125 Uiso 1 1 calc R . .
H34B H -0.3208 -0.0003 0.2468 0.125 Uiso 1 1 calc R . .
H34C H -0.1550 0.0147 0.2485 0.125 Uiso 1 1 calc R . .
C35 C -0.3681(6) 0.0316(3) 0.16190(19) 0.0929(17) Uani 1 1 d . . .
H35A H -0.3696 0.0592 0.1392 0.139 Uiso 1 1 calc R . .
H35B H -0.4619 0.0297 0.1757 0.139 Uiso 1 1 calc R . .
H35C H -0.3449 -0.0036 0.1492 0.139 Uiso 1 1 calc R . .
C36 C 0.2207(6) -0.0049(2) 0.05499(17) 0.0817(15) Uani 1 1 d . . .
H36 H 0.1415 -0.0320 0.0558 0.098 Uiso 1 1 calc R . .
C37 C 0.2222(8) 0.0235(3) 0.01101(18) 0.110(2) Uani 1 1 d . . .
H37A H 0.1314 0.0423 0.0066 0.166 Uiso 1 1 calc R . .
H37B H 0.2357 -0.0033 -0.0118 0.166 Uiso 1 1 calc R . .
H37C H 0.3004 0.0497 0.0102 0.166 Uiso 1 1 calc R . .
C38 C 0.3628(8) -0.0327(3) 0.0670(2) 0.125(3) Uani 1 1 d . . .
H38A H 0.4402 -0.0061 0.0660 0.188 Uiso 1 1 calc R . .
H38B H 0.3825 -0.0619 0.0465 0.188 Uiso 1 1 calc R . .
H38C H 0.3558 -0.0477 0.0962 0.188 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
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 C2 1.514(4) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 Cl2 1.690(4) . ?
C1 N1 1.369(5) . ?
C1 C9 1.390(5) . ?
C1 C2 1.413(5) . ?
Cl1 C26 1.730(5) . ?
N1 N2 1.350(5) . ?
N1 C10 1.454(5) . ?
O1 C32 1.185(5) . ?
C2 C3 1.380(5) . ?
N2 N3 1.291(5) . ?
O2 C32 1.330(5) . ?
O2 C33 1.459(5) . ?
C3 C4 1.411(5) . ?
C3 C23 1.432(5) . ?
N3 C9 1.362(5) . ?
O3 C31 1.190(5) . ?
C4 C8 1.374(5) . ?
C4 C5 1.495(5) . ?
O4 C31 1.315(5) . ?
O4 C36 1.474(5) . ?
C5 C6 1.558(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C32 1.529(6) . ?
C6 C31 1.528(5) . ?
C6 C7 1.555(5) . ?
C7 C8 1.482(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.407(5) . ?
C10 C11 1.523(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.356(6) . ?
C11 C16 1.395(6) . ?
C12 C13 1.397(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C23 C24 1.191(5) . ?
C24 C25 1.446(6) . ?
C25 C30 1.376(7) . ?
C25 C26 1.384(6) . ?
C26 C27 1.373(6) . ?
C27 C28 1.379(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C33 C35 1.485(7) . ?
C33 C34 1.486(6) . ?
C33 H33 0.9800 . ?
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 C38 1.514(8) . ?
C36 C37 1.504(8) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C17 C22 120.0 . . ?
C18 C17 C2 119.8(3) . . ?
C22 C17 C2 120.1(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 Cl2 119.3(2) . . ?
C17 C22 Cl2 120.7(2) . . ?
N1 C1 C9 103.1(3) . . ?
N1 C1 C2 134.1(4) . . ?
C9 C1 C2 122.8(3) . . ?
N2 N1 C1 109.9(3) . . ?
N2 N1 C10 118.5(3) . . ?
C1 N1 C10 131.4(3) . . ?
C3 C2 C1 115.8(3) . . ?
C3 C2 C17 119.2(3) . . ?
C1 C2 C17 124.9(3) . . ?
N3 N2 N1 109.5(3) . . ?
C32 O2 C33 117.0(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 C23 120.8(3) . . ?
C4 C3 C23 117.5(3) . . ?
N2 N3 C9 108.0(3) . . ?
C8 C4 C3 122.2(3) . . ?
C8 C4 C5 111.1(3) . . ?
C3 C4 C5 126.6(3) . . ?
C31 O4 C36 117.8(3) . . ?
C4 C5 C6 105.1(3) . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C32 C6 C31 107.7(3) . . ?
C32 C6 C7 109.6(3) . . ?
C31 C6 C7 114.0(3) . . ?
C32 C6 C5 111.0(3) . . ?
C31 C6 C5 108.4(3) . . ?
C7 C6 C5 106.2(3) . . ?
C8 C7 C6 104.7(3) . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C6 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
C4 C8 C9 117.1(3) . . ?
C4 C8 C7 112.9(3) . . ?
C9 C8 C7 130.0(3) . . ?
N3 C9 C1 109.5(3) . . ?
N3 C9 C8 130.0(3) . . ?
C1 C9 C8 120.4(3) . . ?
N1 C10 C11 111.7(3) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 118.4(5) . . ?
C12 C11 C10 120.9(5) . . ?
C16 C11 C10 120.7(4) . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C24 C23 C3 176.7(4) . . ?
C23 C24 C25 178.7(5) . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 C24 121.1(4) . . ?
C26 C25 C24 120.8(4) . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 Cl1 118.8(4) . . ?
C25 C26 Cl1 119.7(3) . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
O3 C31 O4 125.2(4) . . ?
O3 C31 C6 123.4(4) . . ?
O4 C31 C6 111.2(3) . . ?
O1 C32 O2 124.4(4) . . ?
O1 C32 C6 125.6(4) . . ?
O2 C32 C6 109.9(3) . . ?
O2 C33 C35 108.6(4) . . ?
O2 C33 C34 105.3(4) . . ?
C35 C33 C34 114.4(4) . . ?
O2 C33 H33 109.5 . . ?
C35 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C38 104.3(4) . . ?
O4 C36 C37 109.0(4) . . ?
C38 C36 C37 114.2(6) . . ?
O4 C36 H36 109.7 . . ?
C38 C36 H36 109.7 . . ?
C37 C36 H36 109.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.070
