# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1982953'
loop_
_audit_author_name
_audit_author_address
'Suman Pradhan'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 CL O3'
_chemical_formula_sum            'C38 H41 Cl O3'
_chemical_formula_weight         581.16

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'
Cl Cl 0.1484 0.1585 '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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.561(2)
_cell_length_b                   16.603(3)
_cell_length_c                   18.352(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3218.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6601
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.5

_exptl_crystal_description       'BLOCK TYPE'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.5659
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SEALED TUBE FINE FOCUSED'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 200'
_diffrn_measurement_method       'PHI AND OMEGA'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24944
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6601
_reflns_number_gt                4189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

_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       'APEX3,INC. BRUKER SOFTWARE PACKAGE'
_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_structure_solution    'SHELXT 2014/5 (SHELDRICK,2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY.ORTEP3 AND PLATON'
_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)+(0.0700P)²+0.5851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1420 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6601
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.88890(17) 0.33491(11) 0.04849(10) 0.1028(6) Uani 1 1 d . . . . .
O3 O 1.0544(3) 0.5379(2) -0.24370(17) 0.0557(8) Uani 1 1 d . . . . .
C37 C 1.3234(4) 0.5826(3) -0.0675(3) 0.0531(11) Uani 1 1 d . . . . .
H37 H 1.262297 0.621536 -0.077023 0.064 Uiso 1 1 calc R U . . .
O1 O 1.5466(3) 0.85640(19) -0.1294(2) 0.0707(10) Uani 1 1 d . . . . .
H1 H 1.622774 0.850577 -0.122635 0.106 Uiso 1 1 calc R U . . .
C1 C 1.5168(4) 0.6597(3) -0.2189(2) 0.0489(11) Uani 1 1 d . . . . .
H1A H 1.565982 0.616163 -0.233532 0.059 Uiso 1 1 calc R U . . .
C14 C 1.3868(4) 0.6559(3) -0.2288(2) 0.0448(10) Uani 1 1 d . . . . .
O2 O 1.2879(4) 0.5788(2) 0.0615(2) 0.0770(11) Uani 1 1 d . . . . .
H2 H 1.236247 0.615448 0.057591 0.116 Uiso 1 1 calc R U . . .
C13 C 1.3163(4) 0.7234(3) -0.2120(3) 0.0491(11) Uani 1 1 d . . . . .
H13 H 1.230075 0.722912 -0.222352 0.059 Uiso 1 1 calc R U . . .
C8 C 1.3680(4) 0.7923(3) -0.1803(2) 0.0462(10) Uani 1 1 d . . . . .
C3 C 1.7223(4) 0.7260(3) -0.1789(3) 0.0547(12) Uani 1 1 d . . . . .
C23 C 1.0645(4) 0.4967(3) -0.1211(3) 0.0487(11) Uani 1 1 d . . . . .
C21 C 1.1024(4) 0.5721(3) -0.3057(3) 0.0500(11) Uani 1 1 d . . . . .
C15 C 1.3259(4) 0.5777(3) -0.2538(2) 0.0475(11) Uani 1 1 d . . . . .
H15 H 1.393960 0.544612 -0.274251 0.057 Uiso 1 1 calc R U . . .
C29 C 1.2658(3) 0.5276(3) -0.1903(2) 0.0439(10) Uani 1 1 d . . . . .
H29 H 1.266172 0.471398 -0.206647 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0471(4) 0.4154(3) -0.1349(3) 0.0581(12) Uani 1 1 d . . . . .
H24 H 1.070791 0.394405 -0.179920 0.070 Uiso 1 1 calc R U . . .
C2 C 1.5762(4) 0.7257(3) -0.1882(3) 0.0481(11) Uani 1 1 d . . . . .
C16 C 1.2306(4) 0.5904(3) -0.3143(3) 0.0482(11) Uani 1 1 d . . . . .
C26 C 0.9600(5) 0.3958(3) -0.0162(3) 0.0628(13) Uani 1 1 d . . . . .
C31 C 1.4519(4) 0.4707(3) -0.1186(2) 0.0452(10) Uani 1 1 d . . . . .
C7 C 1.4997(4) 0.7905(3) -0.1663(3) 0.0485(11) Uani 1 1 d . . . . .
C17 C 1.2680(5) 0.6219(3) -0.3806(3) 0.0639(13) Uani 1 1 d . . . . .
H17 H 1.352831 0.634812 -0.387441 0.077 Uiso 1 1 calc R U . . .
C32 C 1.4350(4) 0.3898(3) -0.1348(3) 0.0541(12) Uani 1 1 d . . . . .
H32 H 1.354621 0.371415 -0.147132 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0569(5) 0.6160(3) -0.4277(3) 0.0684(14) Uani 1 1 d . . . . .
H19 H 0.999167 0.624406 -0.465218 0.082 Uiso 1 1 calc R U . . .
C38 C 1.3837(5) 0.5870(3) 0.0055(3) 0.0607(12) Uani 1 1 d . . . . .
H38A H 1.445774 0.544303 0.010403 0.073 Uiso 1 1 calc R U . . .
H38B H 1.426862 0.638195 0.010939 0.073 Uiso 1 1 calc R U . . .
C22 C 1.1253(4) 0.5497(3) -0.1775(2) 0.0490(11) Uani 1 1 d . . . . .
H22 H 1.119020 0.606125 -0.162282 0.059 Uiso 1 1 calc R U . . .
C11 C 1.3371(5) 0.9437(3) -0.1905(3) 0.0680(14) Uani 1 1 d . . . . .
H11A H 1.343501 0.939769 -0.242584 0.102 Uiso 1 1 calc R U . . .
H11B H 1.281623 0.987314 -0.177942 0.102 Uiso 1 1 calc R U . . .
H11C H 1.419527 0.953427 -0.170265 0.102 Uiso 1 1 calc R U . . .
C30 C 1.3452(4) 0.5299(2) -0.1214(2) 0.0446(10) Uani 1 1 d . . . . .
C20 C 1.0171(5) 0.5849(3) -0.3628(3) 0.0590(13) Uani 1 1 d . . . . .
H20 H 0.932076 0.572009 -0.356493 0.071 Uiso 1 1 calc R U . . .
C9 C 1.2837(4) 0.8643(3) -0.1597(3) 0.0559(12) Uani 1 1 d . . . . .
C5 C 1.7572(5) 0.7217(3) -0.0980(3) 0.0722(15) Uani 1 1 d . . . . .
H5A H 1.719318 0.674787 -0.076651 0.108 Uiso 1 1 calc R U . . .
H5B H 1.847597 0.718682 -0.093092 0.108 Uiso 1 1 calc R U . . .
H5C H 1.726680 0.769031 -0.073600 0.108 Uiso 1 1 calc R U . . .
C33 C 1.5346(5) 0.3361(3) -0.1330(3) 0.0618(13) Uani 1 1 d . . . . .
H33 H 1.520793 0.282163 -0.144242 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9777(5) 0.4754(3) -0.0014(3) 0.0646(13) Uani 1 1 d . . . . .
H27 H 0.956359 0.495743 0.044240 0.078 Uiso 1 1 calc R U . . .
C35 C 1.6728(4) 0.4422(3) -0.0990(3) 0.0701(15) Uani 1 1 d . . . . .
H35 H 1.753538 0.460237 -0.087058 0.084 Uiso 1 1 calc R U . . .
C25 C 0.9949(4) 0.3647(3) -0.0827(3) 0.0683(15) Uani 1 1 d . . . . .
H25 H 0.983696 0.310189 -0.092610 0.082 Uiso 1 1 calc R U . . .
C12 C 1.1497(5) 0.8560(3) -0.1909(4) 0.0851(19) Uani 1 1 d . . . . .
H12A H 1.153952 0.853979 -0.243114 0.128 Uiso 1 1 calc R U . . .
H12B H 1.111719 0.807351 -0.172923 0.128 Uiso 1 1 calc R U . . .
H12C H 1.099580 0.901386 -0.176192 0.128 Uiso 1 1 calc R U . . .
C4 C 1.7831(4) 0.6524(4) -0.2157(4) 0.0787(17) Uani 1 1 d . . . . .
H4A H 1.763423 0.652791 -0.266811 0.118 Uiso 1 1 calc R U . . .
H4B H 1.873284 0.654424 -0.209385 0.118 Uiso 1 1 calc R U . . .
H4C H 1.750621 0.604034 -0.194030 0.118 Uiso 1 1 calc R U . . .
C36 C 1.5739(4) 0.4954(3) -0.1009(3) 0.0586(13) Uani 1 1 d . . . . .
H36 H 1.588620 0.549342 -0.090123 0.070 Uiso 1 1 calc R U . . .
C6 C 1.7811(4) 0.8004(3) -0.2153(3) 0.0740(17) Uani 1 1 d . . . . .
H6A H 1.757684 0.801578 -0.265889 0.111 Uiso 1 1 calc R U . . .
H6B H 1.750674 0.848221 -0.191726 0.111 Uiso 1 1 calc R U . . .
H6C H 1.871591 0.797872 -0.211219 0.111 Uiso 1 1 calc R U . . .
C28 C 1.0274(4) 0.5260(3) -0.0539(3) 0.0582(12) Uani 1 1 d . . . . .
H28 H 1.035931 0.580684 -0.043938 0.070 Uiso 1 1 calc R U . . .
C18 C 1.1837(6) 0.6351(3) -0.4376(3) 0.0743(15) Uani 1 1 d . . . . .
H18 H 1.211854 0.656287 -0.481575 0.089 Uiso 1 1 calc R U . . .
C10 C 1.2716(6) 0.8672(4) -0.0771(3) 0.0766(16) Uani 1 1 d . . . . .
H10A H 1.354150 0.872397 -0.055692 0.115 Uiso 1 1 calc R U . . .
H10B H 1.220419 0.912491 -0.063342 0.115 Uiso 1 1 calc R U . . .
H10C H 1.232558 0.818456 -0.060073 0.115 Uiso 1 1 calc R U . . .
C34 C 1.6530(5) 0.3616(3) -0.1149(3) 0.0712(15) Uani 1 1 d . . . . .
H34 H 1.719918 0.325300 -0.113164 0.085 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
Cl1 C26 1.731(5) . ?
O3 C21 1.368(5) . ?
O3 C22 1.441(5) . ?
C37 C30 1.342(6) . ?
C37 C38 1.484(7) . ?
O1 C7 1.379(5) . ?
C1 C2 1.382(6) . ?
C1 C14 1.386(5) . ?
C14 C13 1.380(6) . ?
C14 C15 1.520(6) . ?
O2 C38 1.448(6) . ?
C13 C8 1.395(6) . ?
C8 C7 1.415(6) . ?
C8 C9 1.538(6) . ?
C3 C5 1.531(8) . ?
C3 C6 1.535(7) . ?
C3 C4 1.538(8) . ?
C3 C2 1.553(5) . ?
C23 C28 1.382(6) . ?
C23 C24 1.387(6) . ?
C23 C22 1.502(6) . ?
C21 C16 1.398(6) . ?
C21 C20 1.399(6) . ?
C15 C16 1.513(6) . ?
C15 C29 1.566(6) . ?
C29 C30 1.518(6) . ?
C29 C22 1.547(5) . ?
C24 C25 1.390(7) . ?
C2 C7 1.404(6) . ?
C16 C17 1.382(7) . ?
C26 C27 1.362(7) . ?
C26 C25 1.376(7) . ?
C31 C32 1.387(6) . ?
C31 C36 1.391(6) . ?
C31 C30 1.496(6) . ?
C17 C18 1.389(7) . ?
C32 C33 1.380(6) . ?
C19 C20 1.364(7) . ?
C19 C18 1.389(8) . ?
C11 C9 1.541(7) . ?
C9 C10 1.522(7) . ?
C9 C12 1.533(7) . ?
C33 C34 1.361(7) . ?
C27 C28 1.383(7) . ?
C35 C36 1.368(6) . ?
C35 C34 1.386(8) . ?

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
C21 O3 C22 116.9(3) . . ?
C30 C37 C38 128.6(4) . . ?
C2 C1 C14 122.6(4) . . ?
C13 C14 C1 117.9(4) . . ?
C13 C14 C15 122.2(4) . . ?
C1 C14 C15 119.8(4) . . ?
C14 C13 C8 123.2(4) . . ?
C13 C8 C7 116.3(4) . . ?
C13 C8 C9 120.9(4) . . ?
C7 C8 C9 122.7(4) . . ?
C5 C3 C6 111.2(4) . . ?
C5 C3 C4 106.8(4) . . ?
C6 C3 C4 106.2(4) . . ?
C5 C3 C2 110.2(4) . . ?
C6 C3 C2 110.9(4) . . ?
C4 C3 C2 111.3(4) . . ?
C28 C23 C24 118.0(5) . . ?
C28 C23 C22 122.0(4) . . ?
C24 C23 C22 120.0(4) . . ?
O3 C21 C16 123.0(4) . . ?
O3 C21 C20 116.6(4) . . ?
C16 C21 C20 120.4(4) . . ?
C16 C15 C14 112.6(4) . . ?
C16 C15 C29 110.5(3) . . ?
C14 C15 C29 113.6(4) . . ?
C30 C29 C22 113.5(3) . . ?
C30 C29 C15 112.5(3) . . ?
C22 C29 C15 112.1(3) . . ?
C23 C24 C25 121.1(5) . . ?
C1 C2 C7 117.6(3) . . ?
C1 C2 C3 119.9(4) . . ?
C7 C2 C3 122.5(4) . . ?
C17 C16 C21 117.3(4) . . ?
C17 C16 C15 120.6(4) . . ?
C21 C16 C15 122.0(4) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 Cl1 119.3(5) . . ?
C25 C26 Cl1 120.3(4) . . ?
C32 C31 C36 117.1(4) . . ?
C32 C31 C30 122.1(4) . . ?
C36 C31 C30 120.8(4) . . ?
O1 C7 C2 122.9(4) . . ?
O1 C7 C8 115.2(4) . . ?
C2 C7 C8 122.0(4) . . ?
C16 C17 C18 122.6(5) . . ?
C33 C32 C31 121.5(4) . . ?
C20 C19 C18 119.8(5) . . ?
O2 C38 C37 109.6(4) . . ?
O3 C22 C23 106.2(3) . . ?
O3 C22 C29 109.8(3) . . ?
C23 C22 C29 112.1(4) . . ?
C37 C30 C31 122.2(4) . . ?
C37 C30 C29 122.4(4) . . ?
C31 C30 C29 115.4(4) . . ?
C19 C20 C21 120.9(5) . . ?
C10 C9 C12 107.3(5) . . ?
C10 C9 C8 108.6(4) . . ?
C12 C9 C8 111.8(4) . . ?
C10 C9 C11 111.7(4) . . ?
C12 C9 C11 106.1(4) . . ?
C8 C9 C11 111.3(4) . . ?
C34 C33 C32 120.3(5) . . ?
C26 C27 C28 120.1(5) . . ?
C36 C35 C34 120.2(5) . . ?
C26 C25 C24 119.3(5) . . ?
C35 C36 C31 121.5(5) . . ?
C23 C28 C27 121.1(5) . . ?
C19 C18 C17 118.9(5) . . ?
C33 C34 C35 119.4(5) . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1982963'
loop_
_audit_author_name
_audit_author_address
'Suman Pradhan'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H35 CL O3'
_chemical_formula_sum            'C28 H35 Cl O3'
_chemical_formula_weight         455.01

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

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

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

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

_cell_length_a                   10.335(3)
_cell_length_b                   10.973(2)
_cell_length_c                   14.104(3)
_cell_angle_alpha                92.007(7)
_cell_angle_beta                 109.843(8)
_cell_angle_gamma                117.445(7)
_cell_volume                     1299.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5299
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.4

_exptl_crystal_description       'BLOCK TYPE'
_exptl_crystal_colour            'CLEAR COLOURLESS'
_exptl_crystal_density_meas      1.2
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   0.5759
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SEALED TUBE FINE FOCUS'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE, PHOTON 200'
_diffrn_measurement_method       'PHI AND OMEGA'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19227
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5299
_reflns_number_gt                3219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3,INC. BRUKER SOFTWARE PACKAGE'
_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3, MERCURY AND PLATON'
_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)+(0.0595P)²+0.2336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5299
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.91617(11) 0.98386(7) 0.60074(6) 0.0892(3) Uani 1 1 d . . . . .
O2 O -0.0568(3) 0.1152(2) 0.01701(17) 0.0933(7) Uani 1 1 d . . . . .
O1 O 0.73037(19) 0.40935(16) 0.42174(12) 0.0582(4) Uani 1 1 d . . . . .
O3 O 0.2798(2) 0.79334(17) 0.07785(12) 0.0618(5) Uani 1 1 d . . . . .
H3 H 0.199386 0.790403 0.078545 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0201(4) 0.5751(4) 0.2736(2) 0.0888(10) Uani 1 1 d . . . . .
H29A H 0.100049 0.614592 0.343131 0.133 Uiso 1 1 calc R U . . .
H29B H -0.070199 0.582787 0.270051 0.133 Uiso 1 1 calc R U . . .
H29C H -0.012181 0.477510 0.254008 0.133 Uiso 1 1 calc R U . . .
C26 C 0.0882(3) 0.6555(2) 0.19976(18) 0.0533(6) Uani 1 1 d . . . . .
C3 C 0.2366(3) 0.6494(2) 0.20421(16) 0.0444(5) Uani 1 1 d . . . . .
C4 C 0.2941(3) 0.5776(2) 0.27002(17) 0.0483(5) Uani 1 1 d . . . . .
H4 H 0.240281 0.532007 0.310522 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4272(3) 0.5712(2) 0.27761(16) 0.0445(5) Uani 1 1 d . . . . .
C20 C 0.4879(3) 0.4933(2) 0.35114(16) 0.0466(5) Uani 1 1 d . . . . .
H20 H 0.419998 0.458966 0.389716 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6569(3) 0.5892(2) 0.42982(16) 0.0452(5) Uani 1 1 d . . . . .
C9 C 0.7658(3) 0.5426(2) 0.46077(17) 0.0491(6) Uani 1 1 d . . . . .
C8 C 0.9202(3) 0.6314(3) 0.53304(19) 0.0618(7) Uani 1 1 d . . . . .
H8 H 0.992135 0.599014 0.551770 0.074 Uiso 1 1 calc R U . . .
C7 C 0.9674(4) 0.7660(3) 0.5769(2) 0.0675(7) Uani 1 1 d . . . . .
H7 H 1.070289 0.825103 0.626130 0.081 Uiso 1 1 calc R U . . .
C19 C 0.0415(3) 0.1339(3) 0.1011(2) 0.0706(7) Uani 1 1 d . . . . .
H19 H 0.006011 0.075533 0.143657 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2079(3) 0.2373(3) 0.1420(2) 0.0604(7) Uani 1 1 d . . . . .
H18 H 0.249352 0.293311 0.100097 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3029(3) 0.2543(2) 0.23762(19) 0.0567(6) Uani 1 1 d . . . . .
H17 H 0.257716 0.191447 0.274894 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4742(3) 0.3626(2) 0.29290(17) 0.0479(5) Uani 1 1 d . . . . .
H16 H 0.521428 0.390575 0.242121 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5639(3) 0.3050(2) 0.36989(18) 0.0518(6) Uani 1 1 d . . . . .
H15 H 0.518866 0.281276 0.422052 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5585(3) 0.1763(2) 0.3226(2) 0.0665(7) Uani 1 1 d . . . . .
H14A H 0.625570 0.204427 0.284116 0.080 Uiso 1 1 calc R U . . .
H14B H 0.450325 0.110796 0.273915 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6124(4) 0.1012(3) 0.4015(2) 0.0877(10) Uani 1 1 d . . . . .
H13A H 0.606178 0.020671 0.366691 0.131 Uiso 1 1 calc R U . . .
H13B H 0.720357 0.164499 0.449081 0.131 Uiso 1 1 calc R U . . .
H13C H 0.544982 0.070799 0.438872 0.131 Uiso 1 1 calc R U . . .
C11 C 0.7078(3) 0.7271(2) 0.47441(17) 0.0534(6) Uani 1 1 d . . . . .
H11 H 0.637915 0.761566 0.454736 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8595(3) 0.8126(2) 0.54683(19) 0.0601(7) Uani 1 1 d . . . . .
C2 C 0.3229(3) 0.7183(2) 0.14523(16) 0.0439(5) Uani 1 1 d . . . . .
C1 C 0.4606(3) 0.7159(2) 0.15105(16) 0.0426(5) Uani 1 1 d . . . . .
C6 C 0.5089(3) 0.6409(2) 0.21808(16) 0.0465(5) Uani 1 1 d . . . . .
H6 H 0.599114 0.637177 0.223283 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5584(3) 0.7964(2) 0.08962(17) 0.0471(5) Uani 1 1 d . . . . .
C23 C 0.6232(3) 0.9544(2) 0.1233(2) 0.0659(7) Uani 1 1 d . . . . .
H23A H 0.536205 0.971093 0.111660 0.099 Uiso 1 1 calc R U . . .
H23B H 0.692148 0.987160 0.195562 0.099 Uiso 1 1 calc R U . . .
H23C H 0.681748 1.004212 0.083754 0.099 Uiso 1 1 calc R U . . .
C25 C 0.4576(3) 0.7432(3) -0.02770(18) 0.0657(7) Uani 1 1 d . . . . .
H25A H 0.417988 0.643991 -0.047436 0.099 Uiso 1 1 calc R U . . .
H25B H 0.369745 0.759776 -0.044763 0.099 Uiso 1 1 calc R U . . .
H25C H 0.522075 0.792759 -0.064124 0.099 Uiso 1 1 calc R U . . .
C22 C 0.7015(3) 0.7755(3) 0.1097(2) 0.0633(7) Uani 1 1 d . . . . .
H22A H 0.664714 0.676937 0.089274 0.095 Uiso 1 1 calc R U . . .
H22B H 0.759466 0.826723 0.070275 0.095 Uiso 1 1 calc R U . . .
H22C H 0.769865 0.809671 0.182084 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1315(3) 0.8091(3) 0.2335(2) 0.0763(8) Uani 1 1 d . . . . .
H27A H 0.174845 0.863832 0.189091 0.114 Uiso 1 1 calc R U . . .
H27B H 0.037651 0.811318 0.228562 0.114 Uiso 1 1 calc R U . . .
H27C H 0.208885 0.847974 0.303710 0.114 Uiso 1 1 calc R U . . .
C28 C -0.0458(3) 0.5867(3) 0.0906(2) 0.0661(7) Uani 1 1 d . . . . .
H28A H -0.008407 0.633919 0.041408 0.099 Uiso 1 1 calc R U . . .
H28B H -0.077361 0.488988 0.073070 0.099 Uiso 1 1 calc R U . . .
H28C H -0.135379 0.594265 0.089112 0.099 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
Cl1 C12 1.742(2) . ?
O2 C19 1.206(3) . ?
O1 C9 1.374(3) . ?
O1 C15 1.441(3) . ?
O3 C2 1.373(2) . ?
O3 H3 0.8200 . ?
C29 C26 1.533(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 C28 1.538(3) . ?
C26 C27 1.540(3) . ?
C26 C3 1.546(3) . ?
C3 C4 1.395(3) . ?
C3 C2 1.409(3) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 C20 1.521(3) . ?
C20 C10 1.515(3) . ?
C20 C16 1.550(3) . ?
C20 H20 0.9800 . ?
C10 C9 1.390(3) . ?
C10 C11 1.392(3) . ?
C9 C8 1.388(3) . ?
C8 C7 1.368(3) . ?
C8 H8 0.9300 . ?
C7 C12 1.380(4) . ?
C7 H7 0.9300 . ?
C19 C18 1.435(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.317(3) . ?
C18 H18 0.9300 . ?
C17 C16 1.488(3) . ?
C17 H17 0.9300 . ?
C16 C15 1.531(3) . ?
C16 H16 0.9800 . ?
C15 C14 1.510(3) . ?
C15 H15 0.9800 . ?
C14 C13 1.515(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 C12 1.368(3) . ?
C11 H11 0.9300 . ?
C2 C1 1.410(3) . ?
C1 C6 1.391(3) . ?
C1 C21 1.542(3) . ?
C6 H6 0.9300 . ?
C21 C23 1.529(3) . ?
C21 C22 1.534(3) . ?
C21 C25 1.538(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C9 O1 C15 116.46(17) . . ?
C2 O3 H3 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C26 C28 106.5(2) . . ?
C29 C26 C27 106.5(2) . . ?
C28 C26 C27 110.5(2) . . ?
C29 C26 C3 111.69(19) . . ?
C28 C26 C3 110.95(18) . . ?
C27 C26 C3 110.5(2) . . ?
C4 C3 C2 116.64(19) . . ?
C4 C3 C26 120.86(19) . . ?
C2 C3 C26 122.47(19) . . ?
C5 C4 C3 122.8(2) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 118.59(19) . . ?
C4 C5 C20 121.49(19) . . ?
C6 C5 C20 119.89(19) . . ?
C10 C20 C5 112.32(18) . . ?
C10 C20 C16 110.39(18) . . ?
C5 C20 C16 112.33(17) . . ?
C10 C20 H20 107.2 . . ?
C5 C20 H20 107.2 . . ?
C16 C20 H20 107.2 . . ?
C9 C10 C11 117.7(2) . . ?
C9 C10 C20 121.45(19) . . ?
C11 C10 C20 120.9(2) . . ?
O1 C9 C8 116.0(2) . . ?
O1 C9 C10 123.2(2) . . ?
C8 C9 C10 120.9(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C7 C12 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C12 C7 H7 120.6 . . ?
O2 C19 C18 126.4(3) . . ?
O2 C19 H19 116.8 . . ?
C18 C19 H19 116.8 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C17 C16 127.4(2) . . ?
C18 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C17 C16 C15 111.10(18) . . ?
C17 C16 C20 108.81(19) . . ?
C15 C16 C20 109.74(17) . . ?
C17 C16 H16 109.1 . . ?
C15 C16 H16 109.1 . . ?
C20 C16 H16 109.1 . . ?
O1 C15 C14 105.63(19) . . ?
O1 C15 C16 110.90(17) . . ?
C14 C15 C16 114.90(19) . . ?
O1 C15 H15 108.4 . . ?
C14 C15 H15 108.4 . . ?
C16 C15 H15 108.4 . . ?
C15 C14 C13 113.6(2) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 Cl1 118.8(2) . . ?
C7 C12 Cl1 119.9(2) . . ?
O3 C2 C3 122.62(19) . . ?
O3 C2 C1 114.75(18) . . ?
C3 C2 C1 122.63(18) . . ?
C6 C1 C2 116.92(18) . . ?
C6 C1 C21 120.65(19) . . ?
C2 C1 C21 122.40(18) . . ?
C1 C6 C5 122.4(2) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C23 C21 C22 107.4(2) . . ?
C23 C21 C25 110.61(19) . . ?
C22 C21 C25 106.38(19) . . ?
C23 C21 C1 109.51(18) . . ?
C22 C21 C1 111.68(17) . . ?
C25 C21 C1 111.15(19) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 C26 C3 C4 -0.2(3) . . . . ?
C28 C26 C3 C4 -118.9(2) . . . . ?
C27 C26 C3 C4 118.1(2) . . . . ?
C29 C26 C3 C2 -178.4(2) . . . . ?
C28 C26 C3 C2 62.9(3) . . . . ?
C27 C26 C3 C2 -60.1(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C26 C3 C4 C5 -179.0(2) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C20 179.3(2) . . . . ?
C4 C5 C20 C10 -120.7(2) . . . . ?
C6 C5 C20 C10 57.7(3) . . . . ?
C4 C5 C20 C16 114.2(2) . . . . ?
C6 C5 C20 C16 -67.4(3) . . . . ?
C5 C20 C10 C9 -141.8(2) . . . . ?
C16 C20 C10 C9 -15.6(3) . . . . ?
C5 C20 C10 C11 38.9(3) . . . . ?
C16 C20 C10 C11 165.06(18) . . . . ?
C15 O1 C9 C8 163.5(2) . . . . ?
C15 O1 C9 C10 -17.6(3) . . . . ?
C11 C10 C9 O1 -179.35(18) . . . . ?
C20 C10 C9 O1 1.3(3) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C20 C10 C9 C8 -179.9(2) . . . . ?
O1 C9 C8 C7 -179.7(2) . . . . ?
C10 C9 C8 C7 1.3(4) . . . . ?
C9 C8 C7 C12 -1.0(4) . . . . ?
O2 C19 C18 C17 175.6(3) . . . . ?
C19 C18 C17 C16 -175.5(2) . . . . ?
C18 C17 C16 C15 -147.5(2) . . . . ?
C18 C17 C16 C20 91.6(3) . . . . ?
C10 C20 C16 C17 165.28(17) . . . . ?
C5 C20 C16 C17 -68.5(2) . . . . ?
C10 C20 C16 C15 43.5(2) . . . . ?
C5 C20 C16 C15 169.73(18) . . . . ?
C9 O1 C15 C14 172.51(18) . . . . ?
C9 O1 C15 C16 47.4(3) . . . . ?
C17 C16 C15 O1 178.87(18) . . . . ?
C20 C16 C15 O1 -60.8(2) . . . . ?
C17 C16 C15 C14 59.2(3) . . . . ?
C20 C16 C15 C14 179.6(2) . . . . ?
O1 C15 C14 C13 71.5(3) . . . . ?
C16 C15 C14 C13 -166.0(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C20 C10 C11 C12 178.8(2) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C11 C12 Cl1 -179.49(16) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C7 C12 Cl1 -179.67(19) . . . . ?
C4 C3 C2 O3 -179.66(19) . . . . ?
C26 C3 C2 O3 -1.4(3) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
C26 C3 C2 C1 178.3(2) . . . . ?
O3 C2 C1 C6 -179.84(18) . . . . ?
C3 C2 C1 C6 0.4(3) . . . . ?
O3 C2 C1 C21 2.3(3) . . . . ?
C3 C2 C1 C21 -177.49(19) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C21 C1 C6 C5 177.6(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C20 C5 C6 C1 -178.8(2) . . . . ?
C6 C1 C21 C23 -116.4(2) . . . . ?
C2 C1 C21 C23 61.4(3) . . . . ?
C6 C1 C21 C22 2.4(3) . . . . ?
C2 C1 C21 C22 -179.8(2) . . . . ?
C6 C1 C21 C25 121.1(2) . . . . ?
C2 C1 C21 C25 -61.1(3) . . . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038



