# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_5965
_database_code_depnum_ccdc_archive 'CCDC 1902908'
loop_
_audit_author_name
_audit_author_address
'BIJAY KETAN DAS'
; INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cl N O4'
_chemical_formula_sum            'C26 H24 Cl N O4'
_chemical_formula_weight         449.91

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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.8937(9)
_cell_length_b                   11.1906(10)
_cell_length_c                   11.7431(8)
_cell_angle_alpha                68.403(7)
_cell_angle_beta                 71.507(7)
_cell_angle_gamma                82.528(7)
_cell_volume                     1146.32(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1831
_cell_measurement_theta_min      2.8890
_cell_measurement_theta_max      26.1980

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.86775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7292
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4056
_reflns_number_gt                2736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.1726P] 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         4056
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 1.04061(10) 0.13274(8) 0.21031(7) 0.0650(3) Uani 1 1 d . . . . .
O4 O 0.4954(2) 0.34229(16) 0.98129(16) 0.0425(5) Uani 1 1 d . . . . .
O1 O 0.8002(2) 0.01185(16) 1.01235(16) 0.0442(5) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.37213(18) 0.67859(18) 0.0376(6) Uani 1 1 d . . . . .
O2 O 0.6034(3) 0.06616(19) 1.14357(17) 0.0626(7) Uani 1 1 d . . . . .
O3 O 0.4168(3) 0.1866(2) 0.9439(2) 0.0715(7) Uani 1 1 d . . . . .
C10 C 0.7764(3) 0.2938(2) 0.8737(2) 0.0315(6) Uani 1 1 d . . . . .
C15 C 0.7994(3) 0.3808(2) 0.7477(2) 0.0331(6) Uani 1 1 d . . . . .
C4 C 0.7725(3) 0.2142(2) 0.5655(2) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.6676(3) 0.1902(2) 0.9172(2) 0.0333(6) Uani 1 1 d . . . . .
C8 C 0.6978(3) 0.1387(2) 0.8058(2) 0.0385(7) Uani 1 1 d . . . . .
H8A H 0.7942 0.1038 0.7890 0.046 Uiso 1 1 calc R U . . .
H8B H 0.6328 0.0695 0.8306 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6803(3) 0.2441(2) 0.6835(2) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.5806 0.2449 0.6851 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6659(3) 0.6060(2) 0.5725(2) 0.0398(7) Uani 1 1 d . . . . .
C11 C 0.8539(3) 0.3045(2) 0.9492(3) 0.0409(7) Uani 1 1 d . . . . .
H11 H 0.8386 0.2470 1.0327 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6836(3) 0.0824(2) 1.0382(2) 0.0379(7) Uani 1 1 d . . . . .
C23 C 0.5129(3) 0.2387(2) 0.9477(2) 0.0397(7) Uani 1 1 d . . . . .
C5 C 0.9194(3) 0.1998(2) 0.5386(2) 0.0415(7) Uani 1 1 d . . . . .
H5 H 0.9632 0.2070 0.5951 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9014(3) 0.4759(2) 0.7007(3) 0.0437(7) Uani 1 1 d . . . . .
H14 H 0.9182 0.5336 0.6172 0.052 Uiso 1 1 calc R U . . .
C1 C 0.9363(3) 0.1640(2) 0.3471(2) 0.0404(7) Uani 1 1 d . . . . .
C6 C 1.0025(3) 0.1751(3) 0.4302(2) 0.0440(7) Uani 1 1 d . . . . .
H6 H 1.1009 0.1660 0.4135 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7095(3) 0.2035(3) 0.4795(3) 0.0445(7) Uani 1 1 d . . . . .
H3 H 0.6112 0.2133 0.4950 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7088(4) 0.4759(2) 0.5589(2) 0.0456(7) Uani 1 1 d . . . . .
H16A H 0.6432 0.4540 0.5236 0.055 Uiso 1 1 calc R U . . .
H16B H 0.8031 0.4821 0.4982 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7925(4) 0.1783(3) 0.3700(3) 0.0476(8) Uani 1 1 d . . . . .
H2 H 0.7497 0.1713 0.3128 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7125(3) 0.7160(3) 0.4682(3) 0.0489(8) Uani 1 1 d . . . . .
H18 H 0.7687 0.7092 0.3906 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5818(4) 0.6197(3) 0.6859(3) 0.0501(8) Uani 1 1 d . . . . .
H22 H 0.5474 0.5469 0.7567 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9536(4) 0.4000(3) 0.9016(3) 0.0524(8) Uani 1 1 d . . . . .
H12 H 1.0047 0.4069 0.9531 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9773(3) 0.4849(3) 0.7775(3) 0.0531(8) Uani 1 1 d . . . . .
H13 H 1.0449 0.5487 0.7454 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5957(4) 0.8478(3) 0.5919(3) 0.0540(9) Uani 1 1 d . . . . .
H20 H 0.5734 0.9287 0.5987 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5480(4) 0.7397(3) 0.6959(3) 0.0556(9) Uani 1 1 d . . . . .
H21 H 0.4926 0.7471 0.7735 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8294(4) -0.0918(3) 1.1197(3) 0.0565(9) Uani 1 1 d . . . . .
H26A H 0.8545 -0.0569 1.1737 0.085 Uiso 1 1 calc R U . . .
H26B H 0.9070 -0.1439 1.0890 0.085 Uiso 1 1 calc R U . . .
H26C H 0.7461 -0.1436 1.1679 0.085 Uiso 1 1 calc R U . . .
C19 C 0.6763(4) 0.8360(3) 0.4779(3) 0.0554(9) Uani 1 1 d . . . . .
H19 H 0.7069 0.9093 0.4065 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3501(3) 0.3907(3) 1.0137(3) 0.0590(9) Uani 1 1 d . . . . .
H24A H 0.3105 0.4043 0.9450 0.088 Uiso 1 1 calc R U . . .
H24B H 0.3498 0.4704 1.0268 0.088 Uiso 1 1 calc R U . . .
H24C H 0.2940 0.3292 1.0906 0.088 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 C1 1.742(3) . ?
O4 C23 1.330(3) . ?
O4 C24 1.451(3) . ?
O1 C25 1.329(3) . ?
O1 C26 1.444(3) . ?
N1 C15 1.404(3) . ?
N1 C16 1.461(3) . ?
N1 C7 1.478(3) . ?
O2 C25 1.201(3) . ?
O3 C23 1.200(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.405(3) . ?
C10 C9 1.517(3) . ?
C15 C14 1.396(3) . ?
C4 C5 1.387(4) . ?
C4 C3 1.390(3) . ?
C4 C7 1.525(3) . ?
C9 C25 1.527(3) . ?
C9 C23 1.531(4) . ?
C9 C8 1.548(3) . ?
C8 C7 1.530(3) . ?
C17 C22 1.379(4) . ?
C17 C18 1.381(4) . ?
C17 C16 1.514(4) . ?
C11 C12 1.383(4) . ?
C5 C6 1.381(4) . ?
C14 C13 1.380(4) . ?
C1 C2 1.361(4) . ?
C1 C6 1.383(3) . ?
C3 C2 1.394(4) . ?
C18 C19 1.380(4) . ?
C22 C21 1.379(4) . ?
C12 C13 1.379(4) . ?
C20 C19 1.368(4) . ?
C20 C21 1.368(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
C23 O4 C24 115.7(2) . . ?
C25 O1 C26 116.6(2) . . ?
C15 N1 C16 119.5(2) . . ?
C15 N1 C7 119.13(19) . . ?
C16 N1 C7 114.11(18) . . ?
C11 C10 C15 119.7(2) . . ?
C11 C10 C9 124.1(2) . . ?
C15 C10 C9 116.3(2) . . ?
C14 C15 N1 123.5(2) . . ?
C14 C15 C10 119.0(2) . . ?
N1 C15 C10 117.4(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C7 122.2(2) . . ?
C3 C4 C7 119.8(2) . . ?
C10 C9 C25 110.4(2) . . ?
C10 C9 C23 113.7(2) . . ?
C25 C9 C23 107.0(2) . . ?
C10 C9 C8 106.3(2) . . ?
C25 C9 C8 110.45(19) . . ?
C23 C9 C8 109.0(2) . . ?
C7 C8 C9 111.73(19) . . ?
N1 C7 C4 111.9(2) . . ?
N1 C7 C8 111.25(18) . . ?
C4 C7 C8 110.6(2) . . ?
C22 C17 C18 118.1(2) . . ?
C22 C17 C16 122.6(2) . . ?
C18 C17 C16 119.3(2) . . ?
C12 C11 C10 120.6(2) . . ?
O2 C25 O1 124.5(3) . . ?
O2 C25 C9 124.3(3) . . ?
O1 C25 C9 111.2(2) . . ?
O3 C23 O4 123.4(3) . . ?
O3 C23 C9 123.0(3) . . ?
O4 C23 C9 113.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C13 C14 C15 120.4(2) . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 Cl1 120.0(2) . . ?
C6 C1 Cl1 118.8(2) . . ?
C5 C6 C1 118.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
N1 C16 C17 114.3(2) . . ?
C1 C2 C3 119.8(2) . . ?
C19 C18 C17 120.7(3) . . ?
C17 C22 C21 121.0(3) . . ?
C13 C12 C11 119.9(2) . . ?
C12 C13 C14 120.5(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C19 C18 120.4(3) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_6163
_database_code_depnum_ccdc_archive 'CCDC 1902927'
loop_
_audit_author_name
_audit_author_address
'BIJAY KETAN DAS'
;INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cl N O4'
_chemical_formula_sum            'C26 H24 Cl N O4'
_chemical_formula_weight         449.91

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.5583(10)
_cell_length_b                   9.7573(7)
_cell_length_c                   11.7032(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.984(11)
_cell_angle_gamma                90
_cell_volume                     1153.09(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1114
_cell_measurement_theta_min      3.0830
_cell_measurement_theta_max      23.7960

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.76856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4827
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         28.845
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_point_group_measured_fraction_full 0.738
_reflns_number_total             3728
_reflns_number_gt                2194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.333
_reflns_Friedel_fraction_max     0.326
_reflns_Friedel_fraction_full    0.441

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²] 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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.12(16)
_chemical_absolute_configuration s
_refine_ls_number_reflns         3728
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.72144(18) 0.5767(2) 0.21517(16) 0.0687(6) Uani 1 1 d . . . . .
O1 O 0.2335(5) 0.7340(5) 0.0841(4) 0.0603(12) Uani 1 1 d . . . . .
O4 O 0.2253(5) 0.4117(5) 0.1164(4) 0.0601(13) Uani 1 1 d . . . . .
O3 O 0.0374(5) 0.5211(5) 0.1156(4) 0.0729(15) Uani 1 1 d . . . . .
O2 O 0.2545(6) 0.8454(5) 0.2540(5) 0.0760(16) Uani 1 1 d . . . . .
N1 N 0.3391(5) 0.4639(6) 0.4867(4) 0.0542(14) Uani 1 1 d . . . . .
C29 C 0.2395(6) 0.7404(7) 0.1972(5) 0.0498(15) Uani 1 1 d . . . . .
C18 C 0.4100(6) 0.4886(7) 0.7075(5) 0.0481(14) Uani 1 1 d . . . . .
C5 C 0.4765(6) 0.5773(7) 0.2462(5) 0.0457(14) Uani 1 1 d . . . . .
H5 H 0.4476 0.6124 0.1690 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2415(5) 0.5996(6) 0.2546(5) 0.0429(13) Uani 1 1 d . . . . .
C4 C 0.3862(6) 0.5550(6) 0.3077(5) 0.0433(14) Uani 1 1 d . . . . .
C6 C 0.6112(7) 0.5485(6) 0.2965(5) 0.0496(15) Uani 1 1 d . . . . .
C11 C 0.1222(7) 0.3611(7) 0.3859(6) 0.0553(16) Uani 1 1 d . . . . .
C25 C 0.1567(6) 0.5049(7) 0.1551(6) 0.0512(15) Uani 1 1 d . . . . .
C7 C 0.6524(7) 0.4927(7) 0.4097(6) 0.0578(17) Uani 1 1 d . . . . .
H7 H 0.7415 0.4723 0.4441 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4258(6) 0.4937(6) 0.4220(5) 0.0445(14) Uani 1 1 d . . . . .
C1 C 0.1997(7) 0.4906(7) 0.4377(6) 0.0539(16) Uani 1 1 d . . . . .
H1 H 0.1682 0.5179 0.5053 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1765(7) 0.6125(7) 0.3549(6) 0.0550(16) Uani 1 1 d . . . . .
H2A H 0.2103 0.6939 0.4012 0.066 Uiso 1 1 calc R U . . .
H2B H 0.0819 0.6245 0.3197 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3791(7) 0.3934(7) 0.6006(5) 0.0552(17) Uani 1 1 d . . . . .
H17A H 0.4569 0.3385 0.6047 0.066 Uiso 1 1 calc R U . . .
H17B H 0.3088 0.3314 0.6050 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4671(7) 0.6158(7) 0.7053(6) 0.0613(18) Uani 1 1 d . . . . .
H19 H 0.4846 0.6457 0.6360 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3849(8) 0.4479(8) 0.8111(6) 0.0607(19) Uani 1 1 d . . . . .
H23 H 0.3473 0.3623 0.8147 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5632(6) 0.4671(7) 0.4716(6) 0.0543(16) Uani 1 1 d . . . . .
H8 H 0.5934 0.4313 0.5484 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4706(9) 0.6567(8) 0.9059(7) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.4900 0.7138 0.9724 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1782(8) 0.2509(9) 0.3462(7) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.2672 0.2533 0.3494 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4985(8) 0.6986(8) 0.8051(7) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.5387 0.7830 0.8035 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4148(10) 0.5325(9) 0.9101(7) 0.081(3) Uani 1 1 d . . . . .
H22 H 0.3966 0.5042 0.9795 0.097 Uiso 1 1 calc R U . . .
C12 C -0.0126(8) 0.3546(10) 0.3760(8) 0.075(2) Uani 1 1 d . . . . .
H12 H -0.0532 0.4277 0.4024 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2381(8) 0.8641(8) 0.0221(8) 0.079(2) Uani 1 1 d . . . . .
H31A H 0.2278 0.8464 -0.0608 0.119 Uiso 1 1 calc R U . . .
H31B H 0.3218 0.9081 0.0574 0.119 Uiso 1 1 calc R U . . .
H31C H 0.1679 0.9227 0.0294 0.119 Uiso 1 1 calc R U . . .
C15 C 0.1025(10) 0.1353(8) 0.3012(8) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.1422 0.0591 0.2786 0.107 Uiso 1 1 calc R U . . .
C27 C 0.1502(9) 0.3200(9) 0.0259(8) 0.092(3) Uani 1 1 d . . . . .
H27A H 0.1034 0.3717 -0.0434 0.138 Uiso 1 1 calc R U . . .
H27B H 0.0879 0.2706 0.0558 0.138 Uiso 1 1 calc R U . . .
H27C H 0.2090 0.2565 0.0047 0.138 Uiso 1 1 calc R U . . .
C14 C -0.0300(10) 0.1338(11) 0.2903(10) 0.103(3) Uani 1 1 d . . . . .
H14 H -0.0808 0.0580 0.2569 0.123 Uiso 1 1 calc R U . . .
C13 C -0.0866(9) 0.2402(12) 0.3274(10) 0.099(3) Uani 1 1 d . . . . .
H13 H -0.1766 0.2377 0.3205 0.118 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 C6 1.727(7) . ?
O1 C29 1.308(7) . ?
O1 C31 1.470(8) . ?
O4 C25 1.322(8) . ?
O4 C27 1.436(8) . ?
O3 C25 1.219(7) . ?
O2 C29 1.206(8) . ?
N1 C9 1.379(8) . ?
N1 C1 1.439(8) . ?
N1 C17 1.450(8) . ?
C29 C3 1.527(9) . ?
C18 C23 1.374(9) . ?
C18 C19 1.384(9) . ?
C18 C17 1.515(9) . ?
C5 C4 1.370(8) . ?
C5 C6 1.400(8) . ?
C3 C2 1.528(8) . ?
C3 C4 1.534(8) . ?
C3 C25 1.550(9) . ?
C4 C9 1.413(7) . ?
C6 C7 1.380(9) . ?
C11 C16 1.372(10) . ?
C11 C12 1.395(10) . ?
C11 C1 1.531(10) . ?
C7 C8 1.369(9) . ?
C9 C8 1.419(8) . ?
C1 C2 1.508(9) . ?
C19 C20 1.378(10) . ?
C23 C22 1.382(10) . ?
C21 C22 1.355(11) . ?
C21 C20 1.359(11) . ?
C16 C15 1.393(12) . ?
C12 C13 1.386(14) . ?
C15 C14 1.367(13) . ?
C14 C13 1.332(15) . ?

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
C29 O1 C31 117.3(6) . . ?
C25 O4 C27 116.2(6) . . ?
C9 N1 C1 120.6(5) . . ?
C9 N1 C17 122.9(5) . . ?
C1 N1 C17 116.2(6) . . ?
O2 C29 O1 123.9(7) . . ?
O2 C29 C3 122.6(6) . . ?
O1 C29 C3 113.1(6) . . ?
C23 C18 C19 118.3(7) . . ?
C23 C18 C17 120.0(6) . . ?
C19 C18 C17 121.7(6) . . ?
C4 C5 C6 121.7(5) . . ?
C29 C3 C2 108.2(5) . . ?
C29 C3 C4 108.5(5) . . ?
C2 C3 C4 109.3(5) . . ?
C29 C3 C25 106.0(5) . . ?
C2 C3 C25 109.6(5) . . ?
C4 C3 C25 115.0(5) . . ?
C5 C4 C9 120.4(5) . . ?
C5 C4 C3 120.4(5) . . ?
C9 C4 C3 119.2(5) . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 Cl1 121.2(5) . . ?
C5 C6 Cl1 120.1(5) . . ?
C16 C11 C12 117.8(7) . . ?
C16 C11 C1 123.2(6) . . ?
C12 C11 C1 119.0(7) . . ?
O3 C25 O4 124.6(6) . . ?
O3 C25 C3 120.9(6) . . ?
O4 C25 C3 114.4(5) . . ?
C8 C7 C6 120.5(6) . . ?
N1 C9 C4 123.3(5) . . ?
N1 C9 C8 120.0(5) . . ?
C4 C9 C8 116.7(6) . . ?
N1 C1 C2 110.8(6) . . ?
N1 C1 C11 112.0(6) . . ?
C2 C1 C11 115.4(5) . . ?
C1 C2 C3 113.8(5) . . ?
N1 C17 C18 113.8(5) . . ?
C20 C19 C18 120.5(7) . . ?
C18 C23 C22 120.7(7) . . ?
C7 C8 C9 121.9(6) . . ?
C22 C21 C20 120.4(7) . . ?
C11 C16 C15 120.4(8) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C22 C23 120.0(8) . . ?
C13 C12 C11 120.6(8) . . ?
C14 C15 C16 120.2(9) . . ?
C13 C14 C15 120.3(9) . . ?
C14 C13 C12 120.6(9) . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.063

