# 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_20160910-o4-166-195-5-2
_database_code_depnum_ccdc_archive 'CCDC 1529330'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H44 O3'
_chemical_formula_weight         440.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.00560(10)
_cell_length_b                   18.0532(4)
_cell_length_c                   23.3138(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2527.69(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      4.5000
_cell_measurement_theta_max      62.8540

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0288
_diffrn_reflns_number            20350
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.792
_diffrn_reflns_theta_max         62.848
_diffrn_reflns_theta_full        62.848
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4034
_reflns_number_gt                3815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (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)+(0.0427P)²+0.2119P] 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-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4034
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5196(2) 0.93158(7) 0.94419(5) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.4939(3) 0.70027(8) 0.85182(7) 0.0450(5) Uani 1 1 d . . . . .
O3 O 0.9183(2) 0.88853(8) 0.77661(6) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.6851(3) 1.01465(11) 1.05645(8) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.8748(3) 0.96694(12) 1.03467(8) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.846111 0.915044 1.042499 0.031 Uiso 1 1 calc R U . . .
H2B H 1.013800 0.980897 1.052920 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8860(3) 0.98095(11) 0.96967(8) 0.0232(4) Uani 1 1 d . . . . .
H3A H 0.986677 1.021499 0.961139 0.028 Uiso 1 1 calc R U . . .
H3B H 0.936895 0.937002 0.949649 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6466(3) 1.00060(10) 0.95186(8) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.5468(3) 1.03597(10) 1.00460(8) 0.0197(4) Uani 1 1 d . . . . .
H5 H 0.384381 1.038149 1.008332 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6874(3) 1.09389(11) 1.03484(8) 0.0199(4) Uani 1 1 d . . . . .
H6 H 0.823153 1.108307 1.014370 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5738(3) 1.15655(11) 1.06778(8) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.429449 1.165198 1.049370 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5266(4) 1.13441(12) 1.13006(9) 0.0307(5) Uani 1 1 d . . . . .
H8A H 0.664665 1.135254 1.151642 0.037 Uiso 1 1 calc R U . . .
H8B H 0.426318 1.170308 1.147122 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4232(4) 1.05747(12) 1.13426(9) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.290111 1.055658 1.110712 0.038 Uiso 1 1 calc R U . . .
H9B H 0.379614 1.048075 1.173661 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5845(4) 0.99733(12) 1.11469(9) 0.0277(5) Uani 1 1 d . . . . .
H10 H 0.707425 0.996599 1.142342 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7086(3) 1.22856(11) 1.06199(8) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.730963 1.237015 1.020866 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5828(4) 1.29577(12) 1.08515(10) 0.0351(5) Uani 1 1 d . . . . .
H12A H 0.663682 1.340089 1.076024 0.053 Uiso 1 1 calc R U . . .
H12B H 0.567996 1.291527 1.126022 0.053 Uiso 1 1 calc R U . . .
H12C H 0.437668 1.297906 1.067970 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9391(4) 1.22506(12) 1.08926(10) 0.0330(5) Uani 1 1 d . . . . .
H13D H 0.924593 1.224625 1.130266 0.049 Uiso 1 1 calc R U . . .
H13E H 1.024132 1.267561 1.077743 0.049 Uiso 1 1 calc R U . . .
H13F H 1.013670 1.180800 1.076943 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4768(5) 0.92063(13) 1.11620(11) 0.0398(6) Uani 1 1 d . . . . .
H14D H 0.588080 0.883523 1.109279 0.060 Uiso 1 1 calc R U . . .
H14E H 0.363977 0.917637 1.087118 0.060 Uiso 1 1 calc R U . . .
H14F H 0.410598 0.912561 1.153162 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6281(3) 1.04467(10) 0.89696(8) 0.0210(4) Uani 1 1 d . . . . .
H15A H 0.701660 1.092086 0.901861 0.025 Uiso 1 1 calc R U . . .
H15B H 0.472381 1.054025 0.888668 0.025 Uiso 1 1 calc R U . . .
C1' C 0.6730(3) 0.92193(10) 0.85037(8) 0.0173(4) Uani 1 1 d . . . . .
C2' C 0.7578(3) 0.87167(10) 0.80614(8) 0.0187(4) Uani 1 1 d . . . . .
C3' C 0.6369(3) 0.79878(11) 0.79541(8) 0.0204(4) Uani 1 1 d . . . . .
C4' C 0.5383(3) 0.76542(10) 0.84979(8) 0.0233(4) Uani 1 1 d . . . . .
C5' C 0.4850(3) 0.81389(10) 0.90193(8) 0.0188(4) Uani 1 1 d . . . . .
C6' C 0.5652(3) 0.89286(10) 0.89573(8) 0.0173(4) Uani 1 1 d . . . . .
C7' C 0.7338(3) 1.00341(10) 0.84643(8) 0.0194(4) Uani 1 1 d . . . . .
H7' H 0.895884 1.007406 0.850317 0.023 Uiso 1 1 calc R U . . .
C8' C 0.6685(4) 1.03690(11) 0.78765(9) 0.0262(5) Uani 1 1 d . . . . .
H8' H 0.737595 1.006069 0.757982 0.031 Uiso 1 1 calc R U . . .
C9' C 0.4178(4) 1.03682(13) 0.77640(11) 0.0393(6) Uani 1 1 d . . . . .
H9'1 H 0.390024 1.051357 0.737441 0.059 Uiso 1 1 calc R U . . .
H9'2 H 0.346333 1.071068 0.801954 0.059 Uiso 1 1 calc R U . . .
H9'3 H 0.359593 0.987973 0.782729 0.059 Uiso 1 1 calc R U . . .
C10' C 0.7625(4) 1.11467(12) 0.78101(10) 0.0349(5) Uani 1 1 d . . . . .
H10A H 0.695962 1.146751 0.809030 0.052 Uiso 1 1 calc R U . . .
H10B H 0.729922 1.132848 0.743234 0.052 Uiso 1 1 calc R U . . .
H10C H 0.920801 1.113495 0.786584 0.052 Uiso 1 1 calc R U . . .
C11' C 0.4371(4) 0.81780(12) 0.75600(9) 0.0291(5) Uani 1 1 d . . . . .
H11A H 0.361422 0.773021 0.745352 0.044 Uiso 1 1 calc R U . . .
H11B H 0.490075 0.842373 0.722132 0.044 Uiso 1 1 calc R U . . .
H11C H 0.336021 0.849775 0.776112 0.044 Uiso 1 1 calc R U . . .
C12' C 0.7904(4) 0.74252(11) 0.76659(10) 0.0298(5) Uani 1 1 d . . . . .
H12D H 0.708269 0.698211 0.758211 0.045 Uiso 1 1 calc R U . . .
H12E H 0.911795 0.730933 0.791838 0.045 Uiso 1 1 calc R U . . .
H12F H 0.847718 0.763070 0.731590 0.045 Uiso 1 1 calc R U . . .
C13' C 0.5966(4) 0.77768(11) 0.95410(9) 0.0279(5) Uani 1 1 d . . . . .
H13A H 0.559243 0.804994 0.988089 0.042 Uiso 1 1 calc R U . . .
H13B H 0.755228 0.777831 0.948970 0.042 Uiso 1 1 calc R U . . .
H13C H 0.545187 0.727566 0.957863 0.042 Uiso 1 1 calc R U . . .
C14' C 0.2306(3) 0.81368(12) 0.91004(9) 0.0271(5) Uani 1 1 d . . . . .
H14A H 0.161418 0.838246 0.878173 0.041 Uiso 1 1 calc R U . . .
H14B H 0.193499 0.839150 0.944902 0.041 Uiso 1 1 calc R U . . .
H14C H 0.178300 0.763500 0.912122 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6' 1.357(2) . ?
O1 C4 1.472(2) . ?
O2 C4' 1.207(3) . ?
O3 C2' 1.223(2) . ?
C1 C2 1.516(3) . ?
C1 C5 1.517(3) . ?
C1 C6 1.517(3) . ?
C1 C10 1.519(3) . ?
C2 C3 1.538(3) . ?
C3 C4 1.538(3) . ?
C4 C5 1.510(3) . ?
C4 C15 1.511(3) . ?
C5 C6 1.518(3) . ?
C6 C7 1.528(3) . ?
C7 C8 1.532(3) . ?
C7 C11 1.537(3) . ?
C8 C9 1.525(3) . ?
C9 C10 1.525(3) . ?
C10 C14 1.529(3) . ?
C11 C13 1.525(3) . ?
C11 C12 1.528(3) . ?
C15 C7' 1.531(3) . ?
C1' C6' 1.346(3) . ?
C1' C2' 1.465(3) . ?
C1' C7' 1.518(3) . ?
C2' C3' 1.523(3) . ?
C3' C4' 1.524(3) . ?
C3' C12' 1.527(3) . ?
C3' C11' 1.550(3) . ?
C4' C5' 1.531(3) . ?
C5' C6' 1.512(3) . ?
C5' C13' 1.535(3) . ?
C5' C14' 1.540(3) . ?
C7' C8' 1.549(3) . ?
C8' C10' 1.521(3) . ?
C8' C9' 1.528(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6' O1 C4 115.65(14) . . ?
C2 C1 C5 106.80(16) . . ?
C2 C1 C6 114.71(17) . . ?
C5 C1 C6 60.05(12) . . ?
C2 C1 C10 118.78(17) . . ?
C5 C1 C10 123.16(17) . . ?
C6 C1 C10 119.64(17) . . ?
C1 C2 C3 105.62(16) . . ?
C4 C3 C2 105.26(16) . . ?
O1 C4 C5 104.55(14) . . ?
O1 C4 C15 107.74(15) . . ?
C5 C4 C15 115.98(16) . . ?
O1 C4 C3 108.79(15) . . ?
C5 C4 C3 104.42(15) . . ?
C15 C4 C3 114.76(16) . . ?
C4 C5 C1 108.92(15) . . ?
C4 C5 C6 116.67(16) . . ?
C1 C5 C6 59.98(12) . . ?
C1 C6 C5 59.97(13) . . ?
C1 C6 C7 121.84(17) . . ?
C5 C6 C7 119.69(17) . . ?
C6 C7 C8 111.45(17) . . ?
C6 C7 C11 110.30(16) . . ?
C8 C7 C11 113.66(16) . . ?
C9 C8 C7 111.96(17) . . ?
C8 C9 C10 111.73(18) . . ?
C1 C10 C9 111.95(17) . . ?
C1 C10 C14 112.05(18) . . ?
C9 C10 C14 111.64(19) . . ?
C13 C11 C12 109.53(17) . . ?
C13 C11 C7 113.98(17) . . ?
C12 C11 C7 112.34(17) . . ?
C4 C15 C7' 111.41(15) . . ?
C6' C1' C2' 118.59(16) . . ?
C6' C1' C7' 122.74(16) . . ?
C2' C1' C7' 118.29(17) . . ?
O3 C2' C1' 121.06(17) . . ?
O3 C2' C3' 119.87(17) . . ?
C1' C2' C3' 119.03(16) . . ?
C2' C3' C4' 112.96(16) . . ?
C2' C3' C12' 111.05(16) . . ?
C4' C3' C12' 109.76(16) . . ?
C2' C3' C11' 105.95(15) . . ?
C4' C3' C11' 106.24(16) . . ?
C12' C3' C11' 110.72(17) . . ?
O2 C4' C3' 120.24(18) . . ?
O2 C4' C5' 118.66(17) . . ?
C3' C4' C5' 121.06(16) . . ?
C6' C5' C4' 113.36(15) . . ?
C6' C5' C13' 109.78(16) . . ?
C4' C5' C13' 107.13(16) . . ?
C6' C5' C14' 109.28(16) . . ?
C4' C5' C14' 107.66(16) . . ?
C13' C5' C14' 109.56(17) . . ?
C1' C6' O1 123.39(17) . . ?
C1' C6' C5' 126.57(16) . . ?
O1 C6' C5' 110.00(15) . . ?
C1' C7' C15 108.96(15) . . ?
C1' C7' C8' 111.77(15) . . ?
C15 C7' C8' 112.69(16) . . ?
C10' C8' C9' 110.43(19) . . ?
C10' C8' C7' 110.88(17) . . ?
C9' C8' C7' 113.65(18) . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_exp_119
_database_code_depnum_ccdc_archive 'CCDC 1529333'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 O3'
_chemical_formula_sum            'C29 H44 O3'
_chemical_formula_weight         440.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7468(7)
_cell_length_b                   10.0413(9)
_cell_length_c                   14.7257(9)
_cell_angle_alpha                107.318(7)
_cell_angle_beta                 95.676(6)
_cell_angle_gamma                104.090(7)
_cell_volume                     1311.43(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.1940
_cell_measurement_theta_min      4.7430
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8553
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.61
_diffrn_reflns_theta_min         4.76
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9591
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  33.00   1.00    1.00    --  -40.48  57.00   0.00   64
  2  ω     12.00  59.00   1.00    1.00    --   40.48  57.00 -30.00   47
  3  ω     86.00 113.00   1.00    1.00    --   40.48  57.00 -30.00   27
  4  ω     96.00 123.00   1.00    3.67    --  106.95 -30.00  30.00   27
  5  ω     82.00 178.00   1.00    3.67    --  106.95  61.00 120.00   96
  6  ω     94.00 157.00   1.00    3.67    --  106.95 125.00  60.00   63
  7  ω    106.00 133.00   1.00    3.67    --  106.95  77.00-120.00   27
  8  ω    132.00 167.00   1.00    3.67    --  106.95 125.00-150.00   35
  9  ω     81.00 177.00   1.00    3.67    --  106.95  30.00-150.00   96
 10  ω     62.00 108.00   1.00    3.67    --  106.95 -94.00-120.00   46
 11  ω     39.00 109.00   1.00    3.67    --  106.95 -94.00 -30.00   70
 12  ω     40.00  96.00   1.00    1.00    --   40.48-125.00  60.00   56
 13  ω     29.00 108.00   1.00    3.67    --  106.95 -94.00 150.00   79
 14  ω     83.00 121.00   1.00    3.67    --  106.95-125.00 120.00   38
 15  ω     39.00 126.00   1.00    3.67    --  106.95 -45.00 150.00   87
 16  ω     34.00 133.00   1.00    3.67    --  106.95 -45.00 -30.00   99
 17  ω    -71.00  33.00   1.00    1.00    --  -40.48  77.00-150.00  104
 18  ω   -115.00 -17.00   1.00    1.00    --  -40.48 -37.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0129013000
_diffrn_orient_matrix_UB_12      -0.1445845000
_diffrn_orient_matrix_UB_13      0.0109219000
_diffrn_orient_matrix_UB_21      -0.0942915000
_diffrn_orient_matrix_UB_22      -0.0839053000
_diffrn_orient_matrix_UB_23      -0.1010071000
_diffrn_orient_matrix_UB_31      0.1357970000
_diffrn_orient_matrix_UB_32      0.0143288000
_diffrn_orient_matrix_UB_33      -0.0459695000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3977
_reflns_number_total             5070
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+3.0126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00C), C00C(H00D), C00H(H00I), C00I(H00J),
 C00L(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00D(H00E,H00F), C00E(H00G,H00H), C00N(H00O,H00P), C00O(H00Q,
 H00R)
2.c Idealised Me refined as rotating group:
 C00K(H00K,H00L,H00M), C00P(H00S,H00T,H00U), C00Q(H00V,H00W,H00X), C00R(H00Y,H,
 HA), C00S(H00Z,HB,HC), C00T(H00,HD,HE), C00U(H0AA,HF,HG), C00V(H1AA,HH,HI),
 C00W(H2AA,HJ,HK)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.3393(2) 0.3097(2) 0.69319(15) 0.0315(5) Uani 1 1 d . . . . .
O002 O 0.2443(3) 0.4019(3) 1.00772(16) 0.0411(6) Uani 1 1 d . . . . .
O003 O -0.0982(3) 0.0584(3) 0.74931(19) 0.0524(7) Uani 1 1 d . . . . .
C004 C 0.2810(3) 0.3812(4) 0.8500(2) 0.0302(7) Uani 1 1 d . . . . .
C005 C 0.2537(3) 0.2898(4) 0.7573(2) 0.0303(7) Uani 1 1 d . . . . .
C006 C 0.7061(3) 0.4218(4) 0.6648(2) 0.0323(7) Uani 1 1 d . . . . .
C007 C 0.5534(3) 0.4307(3) 0.6505(2) 0.0304(7) Uani 1 1 d . . . . .
H007 H 0.5335 0.5057 0.6255 0.036 Uiso 1 1 calc R . . . .
C008 C 0.3957(3) 0.5264(4) 0.8848(2) 0.0308(7) Uani 1 1 d . . . . .
H008 H 0.4649 0.5265 0.9379 0.037 Uiso 1 1 calc R . . . .
C009 C 0.5786(4) 0.3296(4) 0.7785(2) 0.0325(7) Uani 1 1 d . . . . .
H00A H 0.5403 0.2247 0.7493 0.039 Uiso 1 1 calc R . . . .
H00B H 0.5815 0.3560 0.8478 0.039 Uiso 1 1 calc R . . . .
C00A C 0.5941(3) 0.3058(4) 0.5833(2) 0.0306(7) Uani 1 1 d . . . . .
H00C H 0.5599 0.2118 0.5932 0.037 Uiso 1 1 calc R . . . .
C00B C 0.2055(4) 0.3342(4) 0.9209(2) 0.0333(7) Uani 1 1 d . . . . .
C00C C 0.5925(4) 0.2982(4) 0.4782(2) 0.0336(7) Uani 1 1 d . . . . .
H00D H 0.5327 0.3584 0.4651 0.040 Uiso 1 1 calc R . . . .
C00D C 0.7300(4) 0.3831(4) 0.7565(2) 0.0353(7) Uani 1 1 d . . . . .
H00E H 0.7886 0.4677 0.8096 0.042 Uiso 1 1 calc R . . . .
H00F H 0.7777 0.3070 0.7462 0.042 Uiso 1 1 calc R . . . .
C00E C 0.4776(4) 0.5489(3) 0.8038(2) 0.0314(7) Uani 1 1 d . . . . .
H00G H 0.4295 0.5967 0.7680 0.038 Uiso 1 1 calc R . . . .
H00H H 0.5742 0.6125 0.8327 0.038 Uiso 1 1 calc R . . . .
C00F C 0.0239(4) 0.1326(4) 0.7803(2) 0.0351(7) Uani 1 1 d . . . . .
C00G C 0.4872(3) 0.4068(3) 0.7341(2) 0.0305(7) Uani 1 1 d . . . . .
C00H C 0.5206(4) 0.1419(4) 0.4091(2) 0.0353(7) Uani 1 1 d . . . . .
H00I H 0.5761 0.0789 0.4234 0.042 Uiso 1 1 calc R . . . .
C00I C 0.3284(4) 0.6524(4) 0.9249(2) 0.0385(8) Uani 1 1 d . . . . .
H00J H 0.2833 0.6345 0.9784 0.046 Uiso 1 1 calc R . . . .
C00J C 0.1240(4) 0.1595(4) 0.7091(2) 0.0341(7) Uani 1 1 d . . . . .
C00K C 0.3664(4) 0.0862(4) 0.4244(3) 0.0403(8) Uani 1 1 d . . . . .
H00K H 0.3682 0.0907 0.4905 0.061 Uiso 1 1 calc GR . . . .
H00L H 0.3246 -0.0127 0.3825 0.061 Uiso 1 1 calc GR . . . .
H00M H 0.3100 0.1459 0.4097 0.061 Uiso 1 1 calc GR . . . .
C00L C 0.8328(4) 0.5236(4) 0.6428(3) 0.0383(8) Uani 1 1 d . . . . .
H00N H 0.9162 0.4872 0.6510 0.046 Uiso 1 1 calc R . . . .
C00M C 0.0807(4) 0.1939(4) 0.8885(2) 0.0405(8) Uani 1 1 d . . . . .
C00N C 0.8068(4) 0.5212(4) 0.5380(3) 0.0430(8) Uani 1 1 d . . . . .
H00O H 0.7404 0.5772 0.5316 0.052 Uiso 1 1 calc R . . . .
H00P H 0.8970 0.5678 0.5230 0.052 Uiso 1 1 calc R . . . .
C00O C 0.7457(4) 0.3672(4) 0.4650(3) 0.0422(8) Uani 1 1 d . . . . .
H00Q H 0.8074 0.3079 0.4744 0.051 Uiso 1 1 calc R . . . .
H00R H 0.7429 0.3707 0.3998 0.051 Uiso 1 1 calc R . . . .
C00P C 0.0395(4) 0.1868(5) 0.6260(2) 0.0442(9) Uani 1 1 d . . . . .
H00S H 0.0119 0.2743 0.6511 0.066 Uiso 1 1 calc GR . . . .
H00T H -0.0451 0.1060 0.5961 0.066 Uiso 1 1 calc GR . . . .
H00U H 0.0990 0.1972 0.5789 0.066 Uiso 1 1 calc GR . . . .
C00Q C 0.5160(5) 0.1298(4) 0.3023(2) 0.0441(9) Uani 1 1 d . . . . .
H00V H 0.4678 0.1960 0.2881 0.066 Uiso 1 1 calc GR . . . .
H00W H 0.4649 0.0320 0.2619 0.066 Uiso 1 1 calc GR . . . .
H00X H 0.6124 0.1538 0.2902 0.066 Uiso 1 1 calc GR . . . .
C00R C 0.2114(5) 0.6590(5) 0.8516(3) 0.0481(9) Uani 1 1 d . . . . .
H00Y H 0.2503 0.6710 0.7962 0.072 Uiso 1 1 calc GR . . . .
H H 0.1758 0.7399 0.8805 0.072 Uiso 1 1 calc GR . . . .
HA H 0.1341 0.5703 0.8319 0.072 Uiso 1 1 calc GR . . . .
C00S C 0.1677(5) 0.0199(4) 0.6669(3) 0.0516(10) Uani 1 1 d . . . . .
H00Z H 0.2268 0.0318 0.6198 0.077 Uiso 1 1 calc GR . . . .
HB H 0.0830 -0.0605 0.6366 0.077 Uiso 1 1 calc GR . . . .
HC H 0.2208 0.0012 0.7179 0.077 Uiso 1 1 calc GR . . . .
C00T C 0.4457(5) 0.7978(4) 0.9674(3) 0.0563(11) Uani 1 1 d . . . . .
H00 H 0.5169 0.7909 1.0144 0.084 Uiso 1 1 calc GR . . . .
HD H 0.4038 0.8728 0.9980 0.084 Uiso 1 1 calc GR . . . .
HE H 0.4902 0.8211 0.9166 0.084 Uiso 1 1 calc GR . . . .
C00U C 0.8714(4) 0.6780(4) 0.7143(3) 0.0474(9) Uani 1 1 d . . . . .
H0AA H 0.7923 0.7178 0.7079 0.071 Uiso 1 1 calc GR . . . .
HF H 0.9550 0.7373 0.7010 0.071 Uiso 1 1 calc GR . . . .
HG H 0.8913 0.6763 0.7790 0.071 Uiso 1 1 calc GR . . . .
C00V C 0.1378(6) 0.0772(5) 0.9163(4) 0.0701(15) Uani 1 1 d . . . . .
H1AA H 0.2166 0.0623 0.8843 0.105 Uiso 1 1 calc GR . . . .
HH H 0.0620 -0.0127 0.8968 0.105 Uiso 1 1 calc GR . . . .
HI H 0.1700 0.1097 0.9851 0.105 Uiso 1 1 calc GR . . . .
C00W C -0.0413(5) 0.2213(7) 0.9413(3) 0.0761(17) Uani 1 1 d . . . . .
H2AA H -0.0076 0.2521 1.0099 0.114 Uiso 1 1 calc GR . . . .
HJ H -0.1193 0.1332 0.9219 0.114 Uiso 1 1 calc GR . . . .
HK H -0.0740 0.2959 0.9256 0.114 Uiso 1 1 calc GR . . . .


_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
O001 C005 1.347(4) . ?
O001 C00G 1.478(4) . ?
O002 C00B 1.226(4) . ?
O003 C00F 1.199(4) . ?
C004 C005 1.356(4) . ?
C004 C008 1.512(5) . ?
C004 C00B 1.460(4) . ?
C005 C00J 1.509(5) . ?
C006 C007 1.511(4) . ?
C006 C00A 1.509(5) . ?
C006 C00D 1.524(4) . ?
C006 C00L 1.528(5) . ?
C007 H007 0.9800 . ?
C007 C00A 1.514(4) . ?
C007 C00G 1.499(4) . ?
C008 H008 0.9800 . ?
C008 C00E 1.541(4) . ?
C008 C00I 1.554(5) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00D 1.544(5) . ?
C009 C00G 1.532(4) . ?
C00A H00C 0.9800 . ?
C00A C00C 1.526(4) . ?
C00B C00M 1.531(5) . ?
C00C H00D 0.9800 . ?
C00C C00H 1.538(5) . ?
C00C C00O 1.543(5) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E C00G 1.519(4) . ?
C00F C00J 1.539(4) . ?
C00F C00M 1.516(5) . ?
C00H H00I 0.9800 . ?
C00H C00K 1.534(5) . ?
C00H C00Q 1.535(5) . ?
C00I H00J 0.9800 . ?
C00I C00R 1.518(5) . ?
C00I C00T 1.527(5) . ?
C00J C00P 1.537(5) . ?
C00J C00S 1.535(5) . ?
C00K H00K 0.9600 . ?
C00K H00L 0.9600 . ?
C00K H00M 0.9600 . ?
C00L H00N 0.9800 . ?
C00L C00N 1.531(5) . ?
C00L C00U 1.524(5) . ?
C00M C00V 1.552(6) . ?
C00M C00W 1.520(5) . ?
C00N H00O 0.9700 . ?
C00N H00P 0.9700 . ?
C00N C00O 1.529(5) . ?
C00O H00Q 0.9700 . ?
C00O H00R 0.9700 . ?
C00P H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00Q H00W 0.9600 . ?
C00Q H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00R H 0.9600 . ?
C00R HA 0.9600 . ?
C00S H00Z 0.9600 . ?
C00S HB 0.9600 . ?
C00S HC 0.9600 . ?
C00T H00 0.9600 . ?
C00T HD 0.9600 . ?
C00T HE 0.9600 . ?
C00U H0AA 0.9600 . ?
C00U HF 0.9600 . ?
C00U HG 0.9600 . ?
C00V H1AA 0.9600 . ?
C00V HH 0.9600 . ?
C00V HI 0.9600 . ?
C00W H2AA 0.9600 . ?
C00W HJ 0.9600 . ?
C00W HK 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
C005 O001 C00G 116.4(2) . . ?
C005 C004 C008 122.3(3) . . ?
C005 C004 C00B 119.3(3) . . ?
C00B C004 C008 118.2(3) . . ?
O001 C005 C004 122.9(3) . . ?
O001 C005 C00J 110.3(3) . . ?
C004 C005 C00J 126.7(3) . . ?
C007 C006 C00D 106.9(3) . . ?
C007 C006 C00L 123.8(3) . . ?
C00A C006 C007 60.2(2) . . ?
C00A C006 C00D 114.5(3) . . ?
C00A C006 C00L 120.3(3) . . ?
C00D C006 C00L 118.0(3) . . ?
C006 C007 H007 118.6 . . ?
C006 C007 C00A 59.9(2) . . ?
C00A C007 H007 118.6 . . ?
C00G C007 C006 108.7(3) . . ?
C00G C007 H007 118.6 . . ?
C00G C007 C00A 118.1(3) . . ?
C004 C008 H008 108.0 . . ?
C004 C008 C00E 111.1(3) . . ?
C004 C008 C00I 110.4(3) . . ?
C00E C008 H008 108.0 . . ?
C00E C008 C00I 111.2(3) . . ?
C00I C008 H008 108.0 . . ?
H00A C009 H00B 108.9 . . ?
C00D C009 H00A 110.8 . . ?
C00D C009 H00B 110.8 . . ?
C00G C009 H00A 110.8 . . ?
C00G C009 H00B 110.8 . . ?
C00G C009 C00D 104.7(3) . . ?
C006 C00A C007 60.0(2) . . ?
C006 C00A H00C 115.4 . . ?
C006 C00A C00C 121.6(3) . . ?
C007 C00A H00C 115.4 . . ?
C007 C00A C00C 117.9(3) . . ?
C00C C00A H00C 115.4 . . ?
O002 C00B C004 121.1(3) . . ?
O002 C00B C00M 118.4(3) . . ?
C004 C00B C00M 120.5(3) . . ?
C00A C00C H00D 107.1 . . ?
C00A C00C C00H 110.8(3) . . ?
C00A C00C C00O 109.8(3) . . ?
C00H C00C H00D 107.1 . . ?
C00H C00C C00O 114.7(3) . . ?
C00O C00C H00D 107.1 . . ?
C006 C00D C009 105.7(3) . . ?
C006 C00D H00E 110.6 . . ?
C006 C00D H00F 110.6 . . ?
C009 C00D H00E 110.6 . . ?
C009 C00D H00F 110.6 . . ?
H00E C00D H00F 108.7 . . ?
C008 C00E H00G 109.0 . . ?
C008 C00E H00H 109.0 . . ?
H00G C00E H00H 107.8 . . ?
C00G C00E C008 112.7(3) . . ?
C00G C00E H00G 109.0 . . ?
C00G C00E H00H 109.0 . . ?
O003 C00F C00J 119.3(3) . . ?
O003 C00F C00M 120.3(3) . . ?
C00M C00F C00J 120.3(3) . . ?
O001 C00G C007 106.7(2) . . ?
O001 C00G C009 110.3(3) . . ?
O001 C00G C00E 108.2(2) . . ?
C007 C00G C009 105.4(2) . . ?
C007 C00G C00E 111.3(3) . . ?
C00E C00G C009 114.6(3) . . ?
C00C C00H H00I 108.3 . . ?
C00K C00H C00C 110.6(3) . . ?
C00K C00H H00I 108.3 . . ?
C00K C00H C00Q 108.7(3) . . ?
C00Q C00H C00C 112.4(3) . . ?
C00Q C00H H00I 108.3 . . ?
C008 C00I H00J 106.9 . . ?
C00R C00I C008 113.7(3) . . ?
C00R C00I H00J 106.9 . . ?
C00R C00I C00T 111.4(3) . . ?
C00T C00I C008 110.5(3) . . ?
C00T C00I H00J 106.9 . . ?
C005 C00J C00F 111.8(3) . . ?
C005 C00J C00P 108.7(3) . . ?
C005 C00J C00S 111.6(3) . . ?
C00P C00J C00F 108.8(3) . . ?
C00S C00J C00F 107.5(3) . . ?
C00S C00J C00P 108.4(3) . . ?
C00H C00K H00K 109.5 . . ?
C00H C00K H00L 109.5 . . ?
C00H C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C006 C00L H00N 107.1 . . ?
C006 C00L C00N 112.1(3) . . ?
C00N C00L H00N 107.1 . . ?
C00U C00L C006 111.7(3) . . ?
C00U C00L H00N 107.1 . . ?
C00U C00L C00N 111.5(3) . . ?
C00B C00M C00V 107.3(3) . . ?
C00F C00M C00B 114.3(3) . . ?
C00F C00M C00V 106.9(3) . . ?
C00F C00M C00W 109.3(3) . . ?
C00W C00M C00B 109.2(3) . . ?
C00W C00M C00V 109.8(4) . . ?
C00L C00N H00O 109.0 . . ?
C00L C00N H00P 109.0 . . ?
H00O C00N H00P 107.8 . . ?
C00O C00N C00L 112.9(3) . . ?
C00O C00N H00O 109.0 . . ?
C00O C00N H00P 109.0 . . ?
C00C C00O H00Q 109.6 . . ?
C00C C00O H00R 109.6 . . ?
C00N C00O C00C 110.1(3) . . ?
C00N C00O H00Q 109.6 . . ?
C00N C00O H00R 109.6 . . ?
H00Q C00O H00R 108.2 . . ?
C00J C00P H00S 109.5 . . ?
C00J C00P H00T 109.5 . . ?
C00J C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C00H C00Q H00V 109.5 . . ?
C00H C00Q H00W 109.5 . . ?
C00H C00Q H00X 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
C00I C00R H00Y 109.5 . . ?
C00I C00R H 109.5 . . ?
C00I C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
C00J C00S H00Z 109.5 . . ?
C00J C00S HB 109.5 . . ?
C00J C00S HC 109.5 . . ?
H00Z C00S HB 109.5 . . ?
H00Z C00S HC 109.5 . . ?
HB C00S HC 109.5 . . ?
C00I C00T H00 109.5 . . ?
C00I C00T HD 109.5 . . ?
C00I C00T HE 109.5 . . ?
H00 C00T HD 109.5 . . ?
H00 C00T HE 109.5 . . ?
HD C00T HE 109.5 . . ?
C00L C00U H0AA 109.5 . . ?
C00L C00U HF 109.5 . . ?
C00L C00U HG 109.5 . . ?
H0AA C00U HF 109.5 . . ?
H0AA C00U HG 109.5 . . ?
HF C00U HG 109.5 . . ?
C00M C00V H1AA 109.5 . . ?
C00M C00V HH 109.5 . . ?
C00M C00V HI 109.5 . . ?
H1AA C00V HH 109.5 . . ?
H1AA C00V HI 109.5 . . ?
HH C00V HI 109.5 . . ?
C00M C00W H2AA 109.5 . . ?
C00M C00W HJ 109.5 . . ?
C00M C00W HK 109.5 . . ?
H2AA C00W HJ 109.5 . . ?
H2AA C00W HK 109.5 . . ?
HJ C00W HK 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.186
